MODEL 1 REMARK Name = DCSD000001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.062 A ATOM 4 CL LIG 1 4.186 -2.399 2.850 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.063 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.062 A ATOM 7 CL LIG 1 -0.593 0.240 2.743 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.755 -1.100 4.137 0.00 0.00 +0.236 C ATOM 10 O LIG 1 1.754 -2.144 4.788 0.00 0.00 -0.283 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 2 REMARK Name = DCSD000002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 5.257 -2.486 0.446 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 6.400 -3.113 -0.367 0.00 0.00 +0.388 C ATOM 10 O LIG 1 7.493 -3.308 0.234 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.097 -3.362 -1.571 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 3 REMARK Name = DCSD000003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.041 -2.616 -1.390 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.269 -3.252 -2.058 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.157 -3.580 -3.272 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.267 -3.376 -1.288 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.174 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 4 REMARK Name = DCSD000004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.981 -0.252 1.191 0.00 0.00 +0.370 C ATOM 2 C LIG 1 -0.175 0.351 0.881 0.00 0.00 +0.127 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.979 -1.633 1.522 0.00 0.00 +0.088 N ATOM 4 O LIG 1 1.391 -1.949 2.648 0.00 0.00 +0.042 OA ATOM 5 O LIG 1 0.563 -2.424 0.663 0.00 0.00 -0.576 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 S LIG 1 -1.731 -0.449 0.904 0.00 0.00 -0.100 S ATOM 7 C LIG 1 -2.217 -0.121 2.615 0.00 0.00 +0.075 C ENDBRANCH 2 6 BRANCH 2 8 ATOM 8 S LIG 1 -0.158 2.066 0.519 0.00 0.00 -0.100 S ATOM 9 C LIG 1 0.115 2.017 -1.269 0.00 0.00 +0.075 C ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 5 REMARK Name = DCSD000005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.925 -0.965 -0.140 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.655 -2.142 0.038 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.987 -3.268 0.491 0.00 0.00 -0.022 A ATOM 4 C LIG 1 2.564 -4.619 0.785 0.00 0.00 +0.061 C ATOM 5 C LIG 1 1.296 -5.485 0.880 0.00 0.00 +0.178 C ATOM 6 C LIG 1 0.129 -4.556 1.280 0.00 0.00 +0.144 C ATOM 7 C LIG 1 0.618 -3.229 0.779 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.112 -2.063 0.609 0.00 0.00 -0.003 A ATOM 9 C LIG 1 0.551 -0.926 0.142 0.00 0.00 -0.000 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -0.084 -4.543 2.704 0.00 0.00 -0.125 NA ATOM 11 H LIG 1 -0.480 -3.723 3.111 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.024 -5.408 3.195 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 5 13 ATOM 13 O LIG 1 1.032 -6.048 -0.408 0.00 0.00 -0.221 OA ATOM 14 H LIG 1 0.232 -6.584 -0.310 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 6 REMARK Name = DCSD000006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 3.159 -0.265 1.546 0.00 0.00 +0.194 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 5.511 -2.155 -1.520 0.00 0.00 +0.000 A ATOM 3 C UNK 1 4.749 -1.026 -1.821 0.00 0.00 -0.000 A ATOM 4 C UNK 1 3.986 -0.414 -0.827 0.00 0.00 -0.002 A ATOM 5 C UNK 1 3.986 -0.930 0.469 0.00 0.00 +0.009 A ATOM 6 C UNK 1 4.748 -2.058 0.770 0.00 0.00 -0.002 A ATOM 7 C UNK 1 5.511 -2.671 -0.224 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O UNK 1 3.998 0.704 2.181 0.00 0.00 -0.217 OA ATOM 9 H UNK 1 4.264 1.326 1.489 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C UNK 1 1.884 0.428 1.018 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 N UNK 1 1.233 1.139 2.102 0.00 0.00 -0.127 NA ATOM 12 H UNK 1 1.804 1.565 2.806 0.00 0.00 +0.000 HD ATOM 13 H UNK 1 0.260 1.360 2.013 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C UNK 1 0.879 -0.524 0.358 0.00 0.00 +0.204 C BRANCH 14 15 ATOM 15 O UNK 1 0.436 -1.528 1.263 0.00 0.00 -0.219 OA ATOM 16 H UNK 1 -0.191 -2.086 0.776 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 7 REMARK Name = DCSD000007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.421 0.226 0.00 0.00 +0.028 C ATOM 2 C LIG 1 1.073 0.438 -0.517 0.00 0.00 +0.053 C ATOM 3 C LIG 1 1.026 -0.940 0.178 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -0.341 -1.477 0.248 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -0.337 -2.811 0.850 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -1.222 -0.577 1.003 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -1.279 0.814 0.363 0.00 0.00 +0.022 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.210 3.698 0.048 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.185 2.833 -0.336 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.792 3.264 -1.234 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -0.743 4.560 -1.748 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.282 5.424 -1.365 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.328 6.669 -1.857 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.259 4.993 -0.467 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 0.764 0.299 -2.015 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 1.740 -0.544 -2.589 0.00 0.00 -0.220 OA ATOM 17 H LIG 1 1.533 -0.623 -3.537 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 3 ENDMDL MODEL 8 REMARK Name = DCSD000008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 -0.991 0.199 -0.311 0.00 0.00 +0.176 C ATOM 2 N LYS A 1 -0.689 -0.423 0.976 0.00 0.00 -0.208 NA ATOM 3 H LYS A 1 -0.531 -1.422 0.840 0.00 0.00 +0.000 HD ATOM 4 CE LYS A 1 0.517 0.155 1.571 0.00 0.00 +0.089 C ATOM 5 CD LYS A 1 1.726 0.003 0.650 0.00 0.00 +0.019 C ATOM 6 CG LYS A 1 1.453 0.601 -0.727 0.00 0.00 +0.004 C ATOM 7 CB LYS A 1 0.156 0.042 -1.304 0.00 0.00 +0.029 C ENDROOT BRANCH 1 8 ATOM 8 C LYS A 1 -2.173 -0.578 -0.854 0.00 0.00 +0.380 C ATOM 9 OXT LYS A 1 -3.214 0.110 -1.049 0.00 0.00 -0.244 OA ATOM 10 O LYS A 1 -1.969 -1.809 -1.041 0.00 0.00 -0.244 OA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 9 REMARK Name = DCSD000009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.145 2.470 1.149 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.688 2.621 -0.168 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.606 2.354 -1.339 0.00 0.00 +0.047 C ATOM 4 C LIG 1 3.954 0.852 -1.572 0.00 0.00 +0.084 C ATOM 5 N LIG 1 4.961 0.626 -2.638 0.00 0.00 -0.269 NA ATOM 6 C LIG 1 6.256 1.235 -2.352 0.00 0.00 +0.090 C ATOM 7 C LIG 1 4.461 1.029 -3.956 0.00 0.00 +0.077 C ATOM 8 C LIG 1 3.210 0.237 -4.358 0.00 0.00 +0.043 C ATOM 9 C LIG 1 2.314 -0.168 -3.215 0.00 0.00 -0.020 A ATOM 10 C LIG 1 1.115 -0.842 -3.488 0.00 0.00 +0.036 A ATOM 11 C LIG 1 0.325 -1.342 -2.451 0.00 0.00 +0.173 A ATOM 12 C LIG 1 0.746 -1.208 -1.127 0.00 0.00 +0.179 A ATOM 13 O LIG 1 0.065 -1.687 -0.026 0.00 0.00 -0.448 OA ATOM 14 C LIG 1 -0.857 -2.695 -0.217 0.00 0.00 +0.179 A ATOM 15 C LIG 1 -0.436 -3.955 -0.655 0.00 0.00 +0.206 A ATOM 16 C LIG 1 -1.372 -4.966 -0.846 0.00 0.00 +0.175 A ATOM 17 C LIG 1 -2.722 -4.722 -0.595 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -3.148 -3.473 -0.117 0.00 0.00 -0.017 A ATOM 19 C LIG 1 -4.622 -3.224 0.068 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.934 -1.952 0.859 0.00 0.00 +0.077 C ATOM 21 N LIG 1 -4.079 -0.810 0.514 0.00 0.00 -0.268 NA ATOM 22 C LIG 1 -4.363 -0.294 -0.825 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -2.641 -1.117 0.699 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -2.259 -1.074 2.206 0.00 0.00 +0.047 C ATOM 25 C LIG 1 -2.221 0.330 2.761 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -1.045 1.085 2.654 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -1.003 2.402 3.128 0.00 0.00 +0.179 A ATOM 28 O LIG 1 0.124 3.198 3.070 0.00 0.00 -0.450 OA ATOM 29 C LIG 1 0.952 3.025 1.985 0.00 0.00 +0.145 A ATOM 30 C LIG 1 0.494 3.225 0.681 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -2.126 2.954 3.745 0.00 0.00 +0.173 A ATOM 32 C LIG 1 -3.297 2.205 3.858 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -3.348 0.901 3.364 0.00 0.00 -0.001 A ATOM 34 C LIG 1 -2.207 -2.450 0.099 0.00 0.00 +0.026 A ATOM 35 C LIG 1 1.922 -0.504 -0.847 0.00 0.00 +0.037 A ATOM 36 C LIG 1 2.703 0.037 -1.882 0.00 0.00 -0.008 A ATOM 37 C LIG 1 1.359 3.014 -0.391 0.00 0.00 -0.001 A ATOM 38 C LIG 1 2.281 2.678 2.224 0.00 0.00 +0.037 A ENDROOT BRANCH 11 39 ATOM 39 O LIG 1 -0.863 -1.901 -2.818 0.00 0.00 -0.468 OA ATOM 40 C LIG 1 -1.145 -1.963 -4.215 0.00 0.00 +0.253 C ENDBRANCH 11 39 BRANCH 15 41 ATOM 41 O LIG 1 0.884 -4.216 -0.878 0.00 0.00 -0.465 OA ATOM 42 C LIG 1 1.639 -4.716 0.223 0.00 0.00 +0.253 C ENDBRANCH 15 41 BRANCH 16 43 ATOM 43 O LIG 1 -0.987 -6.196 -1.286 0.00 0.00 -0.468 OA ATOM 44 C LIG 1 -0.967 -6.402 -2.697 0.00 0.00 +0.253 C ENDBRANCH 16 43 BRANCH 31 45 ATOM 45 O LIG 1 -2.100 4.226 4.234 0.00 0.00 -0.468 OA ATOM 46 C LIG 1 -2.489 5.270 3.344 0.00 0.00 +0.253 C ENDBRANCH 31 45 TORSDOF 4 ENDMDL MODEL 10 REMARK Name = DCSD000010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.820 -0.199 -1.066 0.00 0.00 +0.353 C ATOM 2 O LIG 1 1.117 -0.376 -2.247 0.00 0.00 -0.258 OA ATOM 3 N LIG 1 0.969 -1.183 -0.117 0.00 0.00 -0.121 NA ATOM 4 N LIG 1 -0.005 -1.102 0.797 0.00 0.00 -0.223 N ATOM 5 C LIG 1 -0.087 -2.153 1.822 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.997 0.155 0.914 0.00 0.00 +0.201 C ATOM 7 S LIG 1 -2.330 0.295 1.939 0.00 0.00 -0.009 S ATOM 8 N LIG 1 -0.675 1.236 0.125 0.00 0.00 -0.178 N ATOM 9 H LIG 1 -1.211 2.093 0.223 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.343 1.194 -0.785 0.00 0.00 +0.341 C ATOM 11 O LIG 1 0.845 2.133 -1.382 0.00 0.00 -0.260 OA ENDROOT TORSDOF 0 ENDMDL MODEL 11 REMARK Name = DCSD000011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.534 0.447 -0.960 0.00 0.00 +0.113 C ATOM 2 N LIG 1 0.382 1.211 0.299 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.337 0.422 1.539 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -0.637 -0.747 1.413 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.302 -1.569 0.245 0.00 0.00 -0.268 NA ATOM 6 C LIG 1 -1.173 -2.742 0.177 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -0.431 -0.761 -0.975 0.00 0.00 +0.097 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -0.238 2.831 -4.473 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.929 3.089 -3.289 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.679 2.319 -2.153 0.00 0.00 -0.003 A ATOM 11 C LIG 1 0.261 1.289 -2.202 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.952 1.031 -3.386 0.00 0.00 -0.003 A ATOM 13 C LIG 1 0.702 1.802 -4.521 0.00 0.00 -0.000 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 1.030 2.448 0.464 0.00 0.00 +0.130 A ATOM 15 N LIG 1 2.365 2.495 0.251 0.00 0.00 -0.229 NA ATOM 16 C LIG 1 2.957 3.699 0.417 0.00 0.00 +0.100 A ATOM 17 C LIG 1 2.281 4.852 0.783 0.00 0.00 +0.021 A ATOM 18 C LIG 1 0.910 4.764 0.992 0.00 0.00 +0.003 A ATOM 19 C LIG 1 0.265 3.542 0.832 0.00 0.00 +0.042 A BRANCH 19 20 ATOM 20 C LIG 1 -1.206 3.452 1.057 0.00 0.00 +0.211 C BRANCH 20 21 ATOM 21 O LIG 1 -1.474 3.486 2.454 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -2.437 3.425 2.555 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 2 14 TORSDOF 4 ENDMDL MODEL 12 REMARK Name = DCSD000012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.105 1.170 -1.257 0.00 0.00 +0.000 C ATOM 2 O LIG 1 0.934 1.995 -0.902 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.179 1.184 -2.734 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -1.034 0.342 -3.134 0.00 0.00 -0.500 OA ATOM 5 O LIG 1 0.467 2.035 -3.414 0.00 0.00 -0.500 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.638 0.215 -0.349 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 0.189 -0.237 0.864 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.646 -1.160 1.754 0.00 0.00 -0.500 C ATOM 9 C LIG 1 1.469 -0.958 0.431 0.00 0.00 -0.500 C ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 13 REMARK Name = DCSD000013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.015 A ATOM 5 C LIG 1 1.730 -1.087 4.168 0.00 0.00 +0.031 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.984 -2.285 2.744 0.00 0.00 +0.387 C ATOM 9 O LIG 1 3.902 -3.538 3.023 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 4.992 -1.562 3.085 0.00 0.00 -0.241 OA ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 14 REMARK Name = DCSD000015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.807 2.850 1.709 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.834 3.307 3.027 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.129 2.622 4.017 0.00 0.00 +0.069 A ATOM 4 CL LIG 1 -2.208 3.243 5.629 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -1.397 1.481 3.689 0.00 0.00 +0.082 A ATOM 6 CL LIG 1 -0.512 0.614 4.907 0.00 0.00 -0.080 Cl ATOM 7 C LIG 1 -1.370 1.024 2.371 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -2.075 1.709 1.381 0.00 0.00 +0.015 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.646 -0.117 2.004 0.00 0.00 -0.296 N ATOM 10 C LIG 1 -1.341 -1.412 2.063 0.00 0.00 +0.161 C ATOM 11 C LIG 1 -0.341 -2.550 2.206 0.00 0.00 +0.222 C ATOM 12 N LIG 1 0.676 -2.446 1.120 0.00 0.00 +0.451 N ATOM 13 H LIG 1 1.345 -3.224 1.202 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.221 -2.563 0.204 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 1.417 -1.153 1.155 0.00 0.00 +0.222 C ATOM 16 C LIG 1 0.428 -0.004 1.010 0.00 0.00 +0.161 C ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 15 REMARK Name = DCSD000016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.021 -1.447 2.742 0.00 0.00 +0.001 A ATOM 2 C LIG 1 4.761 -1.742 2.219 0.00 0.00 +0.014 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.816 0.107 3.453 0.00 0.00 -0.013 A ATOM 5 C LIG 1 2.636 0.943 3.838 0.00 0.00 +0.032 C ATOM 6 C LIG 1 5.075 0.402 3.976 0.00 0.00 -0.025 A ATOM 7 C LIG 1 5.270 1.543 4.919 0.00 0.00 +0.031 C ATOM 8 C LIG 1 6.177 -0.376 3.620 0.00 0.00 -0.004 A ENDROOT BRANCH 3 9 ATOM 9 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.305 N ATOM 10 C LIG 1 1.808 -2.592 2.300 0.00 0.00 +0.110 C ATOM 11 C LIG 1 0.297 -2.549 2.075 0.00 0.00 +0.110 C ATOM 12 N LIG 1 -0.031 -2.023 0.751 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 -1.045 -2.002 0.639 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.498 -0.669 0.602 0.00 0.00 +0.110 C ATOM 15 C LIG 1 2.017 -0.642 0.772 0.00 0.00 +0.110 C ENDBRANCH 3 9 TORSDOF 1 ENDMDL MODEL 16 REMARK Name = DCSD000017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.084 -3.914 3.418 0.00 0.00 +0.374 C ATOM 2 N LIG 1 4.065 -3.609 2.675 0.00 0.00 +0.055 NA ATOM 3 N LIG 1 3.919 -2.249 2.726 0.00 0.00 -0.061 N ATOM 4 C LIG 1 4.856 -1.599 3.522 0.00 0.00 +0.280 C ATOM 5 O LIG 1 4.986 -0.411 3.764 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 5.717 -2.708 4.048 0.00 0.00 +0.212 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.908 -1.569 2.035 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.568 -1.854 2.299 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 1.105 -3.038 3.471 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 0.562 -1.177 1.611 0.00 0.00 +0.024 A ATOM 11 C LIG 1 0.895 -0.214 0.658 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -0.347 0.620 -0.193 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 2.234 0.072 0.394 0.00 0.00 +0.024 A ATOM 14 C LIG 1 3.241 -0.606 1.082 0.00 0.00 +0.077 A ATOM 15 CL LIG 1 4.885 -0.218 0.717 0.00 0.00 -0.081 Cl ENDBRANCH 3 7 BRANCH 1 16 ATOM 16 N LIG 1 5.598 -5.154 3.663 0.00 0.00 -0.006 N ATOM 17 H LIG 1 6.401 -5.166 4.275 0.00 0.00 +0.000 HD BRANCH 16 21 ATOM 18 C LIG 1 4.216 -8.829 2.200 0.00 0.00 +0.076 A ATOM 19 C LIG 1 3.329 -7.772 2.405 0.00 0.00 +0.294 A ATOM 20 C LIG 1 3.799 -6.552 2.893 0.00 0.00 +0.120 A ATOM 21 C LIG 1 5.156 -6.390 3.175 0.00 0.00 +0.200 A ATOM 22 C LIG 1 6.042 -7.448 2.971 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 7.729 -7.290 3.306 0.00 0.00 -0.079 Cl ATOM 24 C LIG 1 5.572 -8.667 2.483 0.00 0.00 +0.021 A BRANCH 19 25 ATOM 25 N LIG 1 1.949 -7.937 2.117 0.00 0.00 +0.081 N ATOM 26 O LIG 1 1.168 -6.973 2.308 0.00 0.00 +0.042 OA ATOM 27 O LIG 1 1.547 -9.042 1.679 0.00 0.00 -0.576 OA ENDBRANCH 19 25 ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 17 REMARK Name = DCSD000018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.987 1.743 4.371 0.00 0.00 +0.378 C ATOM 2 N LIG 1 -2.264 1.805 4.146 0.00 0.00 +0.055 NA ATOM 3 N LIG 1 -2.835 2.535 5.163 0.00 0.00 -0.061 N ATOM 4 C LIG 1 -1.910 2.984 6.113 0.00 0.00 +0.280 C ATOM 5 O LIG 1 -2.095 3.646 7.120 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -0.590 2.466 5.625 0.00 0.00 +0.212 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.204 2.751 5.160 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -5.081 1.667 5.196 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -4.509 0.036 5.247 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -6.459 1.884 5.193 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -6.960 3.186 5.154 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -8.660 3.454 5.148 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -6.082 4.270 5.118 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -4.705 4.052 5.121 0.00 0.00 +0.077 A ATOM 15 CL LIG 1 -3.659 5.428 5.072 0.00 0.00 -0.081 Cl ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 C LIG 1 -0.357 0.416 2.415 0.00 0.00 +0.376 C ATOM 17 O LIG 1 -1.511 0.316 1.963 0.00 0.00 -0.238 OA ATOM 18 N LIG 1 -0.064 1.113 3.600 0.00 0.00 +0.035 N ATOM 19 H LIG 1 0.903 1.162 3.907 0.00 0.00 +0.000 HD BRANCH 16 24 ATOM 20 C LIG 1 2.996 -1.102 1.716 0.00 0.00 +0.006 A ATOM 21 C LIG 1 2.923 -1.299 0.337 0.00 0.00 +0.075 A ATOM 22 C LIG 1 1.771 -0.932 -0.359 0.00 0.00 +0.290 A ATOM 23 C LIG 1 0.693 -0.368 0.323 0.00 0.00 +0.082 A ATOM 24 C LIG 1 0.767 -0.172 1.702 0.00 0.00 +0.088 A ATOM 25 C LIG 1 1.919 -0.539 2.399 0.00 0.00 +0.007 A BRANCH 22 26 ATOM 26 N LIG 1 1.697 -1.132 -1.763 0.00 0.00 +0.081 N ATOM 27 O LIG 1 0.652 -0.795 -2.371 0.00 0.00 +0.042 OA ATOM 28 O LIG 1 2.678 -1.641 -2.358 0.00 0.00 -0.576 OA ENDBRANCH 22 26 ENDBRANCH 16 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 18 REMARK Name = DCSD000019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.937 -0.815 -0.045 0.00 0.00 +0.024 A ATOM 2 C LIG 1 2.944 -1.493 0.643 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 4.213 -2.225 -0.275 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.908 -1.569 2.035 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.865 -0.967 2.739 0.00 0.00 +0.077 A ATOM 6 CL LIG 1 1.777 -1.032 4.464 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 0.858 -0.289 2.051 0.00 0.00 +0.024 A ATOM 8 C LIG 1 0.894 -0.213 0.659 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -0.349 0.620 -0.190 0.00 0.00 -0.082 Cl ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 3.919 -2.249 2.726 0.00 0.00 -0.061 N ATOM 11 N LIG 1 3.669 -3.327 3.531 0.00 0.00 +0.059 NA ATOM 12 C LIG 1 4.808 -3.718 4.016 0.00 0.00 +0.423 C ATOM 13 C LIG 1 5.954 -2.876 3.537 0.00 0.00 +0.217 C ATOM 14 C LIG 1 5.259 -1.885 2.651 0.00 0.00 +0.280 C ATOM 15 O LIG 1 5.790 -0.982 2.027 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 N LIG 1 5.041 -4.758 4.867 0.00 0.00 +0.214 N ATOM 17 H LIG 1 4.267 -5.306 5.175 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 5.978 -4.938 5.155 0.00 0.00 +0.000 HD ENDBRANCH 12 16 ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 19 REMARK Name = DCSD000020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.433 -8.293 1.149 0.00 0.00 -0.061 N ATOM 2 N LIG 1 3.129 -7.287 1.762 0.00 0.00 +0.055 NA ATOM 3 C LIG 1 4.138 -7.832 2.369 0.00 0.00 +0.378 C ATOM 4 C LIG 1 4.180 -9.321 2.188 0.00 0.00 +0.212 C ATOM 5 C LIG 1 2.970 -9.562 1.336 0.00 0.00 +0.280 C ATOM 6 O LIG 1 2.584 -10.643 0.924 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -1.094 -8.195 0.045 0.00 0.00 +0.024 A ATOM 8 C LIG 1 0.050 -8.515 0.776 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -0.112 -9.588 2.121 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 1.283 -7.971 0.415 0.00 0.00 +0.121 A ATOM 11 C LIG 1 1.372 -7.107 -0.676 0.00 0.00 +0.077 A ATOM 12 CL LIG 1 2.877 -6.409 -1.162 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 0.228 -6.786 -1.406 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -1.005 -7.330 -1.046 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 -2.417 -6.932 -1.946 0.00 0.00 -0.082 Cl ENDBRANCH 1 10 BRANCH 3 16 ATOM 16 N LIG 1 5.076 -7.189 3.095 0.00 0.00 +0.035 N ATOM 17 H LIG 1 5.819 -7.744 3.521 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 5.089 -5.808 3.297 0.00 0.00 +0.376 C ATOM 19 O LIG 1 4.265 -5.017 2.850 0.00 0.00 -0.238 OA BRANCH 18 20 ATOM 20 C LIG 1 6.239 -5.377 4.137 0.00 0.00 +0.089 C ATOM 21 C LIG 1 6.412 -4.086 4.435 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 20 REMARK Name = DCSD000021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.598 0.574 1.450 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.603 0.891 1.809 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -1.789 0.713 0.918 0.00 0.00 +0.136 C ATOM 4 C LIG 1 -1.534 0.223 -0.471 0.00 0.00 +0.206 C ATOM 5 O LIG 1 -2.428 0.098 -1.301 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 -0.148 -0.135 -0.788 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.162 -0.678 -2.038 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.466 -1.059 -2.316 0.00 0.00 +0.169 A ATOM 9 F LIG 1 1.786 -1.567 -3.512 0.00 0.00 -0.202 F ATOM 10 C LIG 1 2.409 -0.887 -1.322 0.00 0.00 +0.167 A ATOM 11 CL LIG 1 4.048 -1.335 -1.557 0.00 0.00 -0.059 Cl ATOM 12 N LIG 1 2.136 -0.364 -0.105 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 0.862 0.028 0.153 0.00 0.00 +0.152 A ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 2.672 1.700 2.099 0.00 0.00 +0.022 A ATOM 15 C LIG 1 1.636 0.820 2.409 0.00 0.00 +0.093 A ATOM 16 C LIG 1 1.611 0.183 3.650 0.00 0.00 +0.158 A ATOM 17 F LIG 1 0.622 -0.667 3.966 0.00 0.00 -0.203 F ATOM 18 C LIG 1 2.622 0.426 4.580 0.00 0.00 +0.061 A ATOM 19 C LIG 1 3.658 1.306 4.269 0.00 0.00 +0.142 A ATOM 20 F LIG 1 4.630 1.538 5.160 0.00 0.00 -0.204 F ATOM 21 C LIG 1 3.683 1.943 3.028 0.00 0.00 +0.031 A ENDBRANCH 1 15 BRANCH 3 22 ATOM 22 C LIG 1 -2.764 -0.223 1.604 0.00 0.00 +0.392 C ATOM 23 O LIG 1 -3.869 0.301 1.921 0.00 0.00 -0.240 OA ATOM 24 O LIG 1 -2.351 -1.404 1.771 0.00 0.00 -0.240 OA ENDBRANCH 3 22 TORSDOF 2 ENDMDL MODEL 21 REMARK Name = DCSD000022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.524 -3.602 1.563 0.00 0.00 +0.221 A ATOM 2 N LIG 1 3.205 -3.463 1.906 0.00 0.00 -0.206 N ATOM 3 N LIG 1 2.679 -4.756 1.601 0.00 0.00 -0.043 N ATOM 4 H LIG 1 1.720 -5.054 1.720 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 3.632 -5.588 1.115 0.00 0.00 -0.022 NA ATOM 6 N LIG 1 4.787 -4.882 1.085 0.00 0.00 -0.101 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 5.743 -2.367 1.694 0.00 0.00 -0.008 S ATOM 8 H LIG 1 6.800 -3.060 1.229 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 C LIG 1 2.471 -2.300 2.453 0.00 0.00 +0.149 C BRANCH 9 10 ATOM 10 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.269 NA ATOM 12 C LIG 1 1.768 0.653 2.000 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -0.235 -0.214 0.995 0.00 0.00 +0.090 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 22 REMARK Name = DCSD000023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.019 -1.448 2.761 0.00 0.00 +0.002 A ATOM 2 C LIG 1 4.763 -1.748 2.235 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.082 A ATOM 4 C LIG 1 3.812 0.117 3.441 0.00 0.00 +0.152 A ATOM 5 C LIG 1 5.069 0.416 3.968 0.00 0.00 +0.038 A ATOM 6 C LIG 1 6.172 -0.366 3.628 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.302 N ATOM 8 C LIG 1 2.076 -2.671 1.720 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.561 -2.858 1.636 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.046 -1.900 0.714 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.055 -2.050 0.690 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.228 -0.534 1.156 0.00 0.00 +0.110 C ATOM 13 C LIG 1 1.730 -0.260 1.220 0.00 0.00 +0.110 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 O LIG 1 2.747 0.894 3.786 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 2.007 0.502 4.941 0.00 0.00 +0.253 C ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 23 REMARK Name = DCSD000024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.979 0.358 2.878 0.00 0.00 +0.018 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 3 C LIG 1 4.590 -1.978 2.805 0.00 0.00 +0.018 A ATOM 4 C LIG 1 5.841 -1.667 3.340 0.00 0.00 +0.038 A ATOM 5 C LIG 1 6.160 -0.344 3.643 0.00 0.00 +0.139 A ATOM 6 C LIG 1 5.229 0.669 3.412 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.796 -2.581 2.324 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.286 -2.530 2.090 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.031 -2.028 0.754 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.044 -2.001 0.636 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.511 -0.682 0.580 0.00 0.00 +0.110 C ATOM 13 C LIG 1 2.029 -0.665 0.757 0.00 0.00 +0.110 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 7.380 -0.041 4.164 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 8.284 -1.124 4.375 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 24 REMARK Name = DCSD000025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 -0.813 1.119 0.00 0.00 +0.048 C ATOM 2 C LIG 1 -0.060 0.406 1.268 0.00 0.00 +0.048 C ATOM 3 N LIG 1 0.154 1.105 -0.032 0.00 0.00 -0.276 NA ATOM 4 C LIG 1 1.054 2.261 0.059 0.00 0.00 +0.089 C ATOM 5 C LIG 1 0.360 0.277 -1.256 0.00 0.00 +0.048 C ATOM 6 C LIG 1 1.811 -0.220 -1.451 0.00 0.00 +0.016 C ATOM 7 C LIG 1 0.004 1.125 -2.509 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -0.601 -0.937 -1.300 0.00 0.00 +0.048 C ATOM 9 C LIG 1 1.241 -0.044 1.971 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -0.790 1.368 2.248 0.00 0.00 +0.016 C ATOM 11 C LIG 1 -0.604 -1.741 -0.013 0.00 0.00 +0.155 C ENDROOT BRANCH 11 12 ATOM 12 O LIG 1 -1.566 -2.787 -0.105 0.00 0.00 -0.223 OA ATOM 13 H LIG 1 -1.284 -3.360 -0.834 0.00 0.00 +0.000 HD ENDBRANCH 11 12 TORSDOF 1 ENDMDL MODEL 25 REMARK Name = DCSD000026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.575 0.312 1.622 0.00 0.00 +0.023 C ATOM 2 C LIG 1 0.692 0.319 0.163 0.00 0.00 +0.124 C ATOM 3 N LIG 1 1.651 0.729 -0.602 0.00 0.00 -0.127 NA ATOM 4 N LIG 1 1.188 0.477 -1.947 0.00 0.00 -0.042 NA ATOM 5 N LIG 1 0.032 -0.048 -1.946 0.00 0.00 -0.127 NA ATOM 6 C LIG 1 -0.379 -0.193 -0.662 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -1.499 -0.683 -0.135 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -1.708 -0.731 1.354 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -0.552 -0.182 2.154 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 26 REMARK Name = DCSD000027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.211 2.522 -0.670 0.00 0.00 -0.249 N ATOM 2 C LIG 1 1.433 1.215 -1.264 0.00 0.00 +0.210 C ATOM 3 C LIG 1 0.477 1.181 -2.457 0.00 0.00 +0.210 C ATOM 4 N LIG 1 -0.392 2.327 -2.247 0.00 0.00 -0.249 N ATOM 5 C LIG 1 0.081 3.163 -1.216 0.00 0.00 +0.308 C ATOM 6 O LIG 1 -0.395 4.235 -0.864 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.319 1.326 -3.711 0.00 0.00 +0.385 C ATOM 8 O LIG 1 1.171 0.401 -4.558 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 2.058 2.348 -3.748 0.00 0.00 -0.244 OA ENDBRANCH 3 7 BRANCH 2 10 ATOM 10 C LIG 1 1.027 0.088 -0.333 0.00 0.00 +0.385 C ATOM 11 O LIG 1 1.950 -0.729 -0.058 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -0.176 0.110 0.047 0.00 0.00 -0.244 OA ENDBRANCH 2 10 BRANCH 1 13 ATOM 13 C LIG 1 2.050 3.097 0.360 0.00 0.00 +0.122 C BRANCH 13 17 ATOM 14 C LIG 1 5.192 5.510 -1.288 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.961 6.086 -0.974 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.940 5.302 -0.438 0.00 0.00 -0.003 A ATOM 17 C LIG 1 3.150 3.941 -0.216 0.00 0.00 -0.002 A ATOM 18 C LIG 1 4.381 3.364 -0.530 0.00 0.00 -0.003 A ATOM 19 C LIG 1 5.402 4.149 -1.066 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 4 20 ATOM 20 C LIG 1 -1.598 2.579 -3.006 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -2.811 1.990 -2.346 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -3.542 2.745 -1.430 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -4.669 2.198 -0.817 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -5.064 0.894 -1.119 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.333 0.139 -2.036 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -3.206 0.687 -2.649 0.00 0.00 -0.003 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 6 ENDMDL MODEL 27 REMARK Name = DCSD000028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.080 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.080 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.080 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.007 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.038 -4.331 1.047 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -1.079 -4.569 2.308 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -1.818 -4.903 0.201 0.00 0.00 -0.241 OA ENDBRANCH 2 11 BRANCH 4 14 ATOM 14 C LIG 1 0.923 -6.160 0.648 0.00 0.00 +0.388 C ATOM 15 O LIG 1 0.221 -6.804 -0.213 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 0.961 -6.472 1.894 0.00 0.00 -0.241 OA ENDBRANCH 4 14 BRANCH 7 17 ATOM 17 C LIG 1 4.411 -2.012 -1.228 0.00 0.00 +0.388 C ATOM 18 O LIG 1 5.190 -1.441 -0.381 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 4.452 -1.774 -2.489 0.00 0.00 -0.241 OA ENDBRANCH 7 17 BRANCH 9 20 ATOM 20 C LIG 1 2.450 -0.184 -0.828 0.00 0.00 +0.388 C ATOM 21 O LIG 1 2.414 0.129 -2.074 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 3.151 0.461 0.034 0.00 0.00 -0.241 OA ENDBRANCH 9 20 TORSDOF 4 ENDMDL MODEL 28 REMARK Name = DCSD000029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.130 0.085 0.308 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.190 0.795 0.875 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.939 1.974 1.576 0.00 0.00 +0.172 A ATOM 4 O LIG 1 4.022 2.637 2.091 0.00 0.00 -0.468 OA ATOM 5 C LIG 1 3.694 3.977 2.472 0.00 0.00 +0.261 C ATOM 6 C LIG 1 2.399 3.988 3.262 0.00 0.00 +0.311 C ATOM 7 O LIG 1 1.312 3.559 2.443 0.00 0.00 -0.461 OA ATOM 8 C LIG 1 1.626 2.427 1.737 0.00 0.00 +0.173 A ATOM 9 C LIG 1 0.569 1.724 1.159 0.00 0.00 +0.040 A ATOM 10 C LIG 1 0.822 0.552 0.446 0.00 0.00 +0.003 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.038 5.375 3.679 0.00 0.00 +0.408 C ATOM 12 O LIG 1 1.856 5.524 4.920 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 1.960 6.217 2.742 0.00 0.00 -0.241 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 29 REMARK Name = DCSD000030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.083 5.625 -6.891 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.564 5.657 -5.598 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -0.865 4.653 -4.649 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -0.329 4.867 -3.301 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -0.216 4.041 -2.251 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.601 2.614 -2.163 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -1.497 1.966 -3.030 0.00 0.00 +0.073 A ATOM 8 N LIG 1 -2.043 2.508 -4.207 0.00 0.00 -0.212 N ATOM 9 H LIG 1 -2.778 1.929 -4.607 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.849 0.617 -2.762 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.327 -0.089 -1.684 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.426 0.535 -0.843 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.072 1.864 -1.080 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.710 3.603 -5.019 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -2.232 3.595 -6.335 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -1.925 4.590 -7.260 0.00 0.00 +0.001 A ENDROOT BRANCH 5 17 ATOM 17 O LIG 1 0.316 4.547 -1.065 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -0.674 5.082 -0.230 0.00 0.00 +0.253 C ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 30 REMARK Name = DCSD000031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.231 -4.669 5.137 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.902 -4.254 5.185 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.101 -4.253 4.028 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.687 -3.904 4.197 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -0.060 -3.235 3.308 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.448 -2.728 2.022 0.00 0.00 +0.048 A ATOM 7 C LIG 1 1.322 -3.468 1.201 0.00 0.00 +0.062 A ATOM 8 N LIG 1 1.875 -4.734 1.594 0.00 0.00 -0.219 N ATOM 9 C LIG 1 1.940 -5.859 0.736 0.00 0.00 +0.350 C ATOM 10 O LIG 1 2.558 -6.899 0.980 0.00 0.00 -0.248 OA ATOM 11 N LIG 1 1.156 -5.779 -0.404 0.00 0.00 -0.069 N ATOM 12 H LIG 1 1.110 -6.514 -1.101 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.600 -4.943 -0.548 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.709 -2.930 -0.045 0.00 0.00 +0.015 A ATOM 15 C LIG 1 1.236 -1.692 -0.477 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.371 -0.966 0.329 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.020 -1.480 1.565 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.644 -4.700 2.809 0.00 0.00 +0.060 A ATOM 19 C LIG 1 3.988 -5.123 2.783 0.00 0.00 +0.015 A ATOM 20 C LIG 1 4.774 -5.104 3.936 0.00 0.00 +0.001 A ENDROOT BRANCH 5 21 ATOM 21 O LIG 1 -1.388 -2.942 3.561 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -2.259 -3.936 3.082 0.00 0.00 +0.253 C ENDBRANCH 5 21 TORSDOF 1 ENDMDL MODEL 31 REMARK Name = DCSD000032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.917 2.563 -4.594 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.274 2.988 -3.208 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.063 3.607 -2.489 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -0.898 2.594 -2.116 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -1.270 2.761 -0.733 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -2.785 2.651 -0.599 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.761 4.140 -0.331 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -0.519 4.618 -3.327 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -1.004 4.176 -4.612 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -2.320 3.600 -4.531 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -3.336 4.492 -4.063 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.489 5.706 -4.996 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.561 6.700 -4.529 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.128 6.399 -5.133 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.029 5.412 -5.558 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.316 6.147 -5.630 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.479 4.287 -1.182 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.133 3.100 -5.225 0.00 0.00 +0.000 C ENDROOT BRANCH 5 19 ATOM 19 C LIG 1 -0.608 1.648 0.067 0.00 0.00 +0.000 C ATOM 20 O LIG 1 -1.373 1.453 1.258 0.00 0.00 +0.000 OA ATOM 21 C LIG 1 -0.789 0.487 2.146 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -1.639 0.505 3.414 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -0.712 -0.897 1.462 0.00 0.00 +0.000 C ATOM 24 C LIG 1 0.021 -0.778 0.115 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -0.555 0.351 -0.736 0.00 0.00 +0.000 C BRANCH 23 26 ATOM 26 O LIG 1 -2.046 -1.354 1.209 0.00 0.00 +0.000 OA ATOM 27 H LIG 1 -1.958 -2.214 0.773 0.00 0.00 +0.000 HD ENDBRANCH 23 26 BRANCH 23 28 ATOM 28 C LIG 1 -0.020 -1.940 2.343 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.011 -3.285 1.697 0.00 0.00 +0.000 C ENDBRANCH 23 28 ENDBRANCH 5 19 BRANCH 2 30 ATOM 30 O LIG 1 2.351 3.914 -3.291 0.00 0.00 +0.000 OA ATOM 31 H LIG 1 3.086 3.449 -3.719 0.00 0.00 +0.000 HD ENDBRANCH 2 30 BRANCH 11 32 ATOM 32 C LIG 1 -4.621 3.684 -3.918 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -5.370 3.506 -5.247 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.552 2.782 -6.305 0.00 0.00 +0.000 C ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -5.561 4.358 -2.914 0.00 0.00 +0.000 C ATOM 36 O LIG 1 -5.270 5.431 -2.385 0.00 0.00 +0.000 OA BRANCH 35 37 ATOM 37 C LIG 1 -6.875 3.630 -2.604 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.873 3.240 -1.128 0.00 0.00 +0.000 C BRANCH 37 39 ATOM 39 C LIG 1 -8.092 4.483 -3.034 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 O LIG 1 -8.291 5.546 -2.096 0.00 0.00 +0.000 OA ATOM 41 H LIG 1 -7.478 6.072 -2.108 0.00 0.00 +0.000 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -9.422 3.700 -3.186 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -9.333 2.571 -4.215 0.00 0.00 +0.000 C BRANCH 42 44 ATOM 44 C LIG 1 -10.564 4.649 -3.577 0.00 0.00 +0.000 C ATOM 45 O LIG 1 -10.198 5.234 -4.834 0.00 0.00 +0.000 OA ATOM 46 C LIG 1 -11.123 6.233 -5.270 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -12.497 5.606 -5.498 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -12.982 4.910 -4.232 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -11.923 3.930 -3.705 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -12.393 3.309 -2.390 0.00 0.00 +0.000 C BRANCH 46 51 ATOM 51 C LIG 1 -10.579 6.842 -6.555 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -9.187 7.391 -6.185 0.00 0.00 +0.000 C ATOM 53 O LIG 1 -8.203 6.859 -6.771 0.00 0.00 -0.500 OA ATOM 54 O LIG 1 -9.201 8.327 -5.333 0.00 0.00 -0.500 OA ENDBRANCH 51 52 BRANCH 51 55 ATOM 55 C LIG 1 -11.544 7.894 -7.114 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -11.037 8.521 -8.406 0.00 0.00 +0.000 C ENDBRANCH 51 55 ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 11 32 TORSDOF 15 ENDMDL MODEL 32 REMARK Name = DCSD000033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.133 -5.227 2.610 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.835 -4.881 2.238 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.522 -4.485 0.919 0.00 0.00 -0.004 A ATOM 4 C LIG 1 2.118 -4.103 0.614 0.00 0.00 -0.005 C ATOM 5 C LIG 1 1.112 -4.910 1.005 0.00 0.00 -0.025 C ATOM 6 C LIG 1 1.742 -2.925 -0.197 0.00 0.00 -0.004 A ATOM 7 C LIG 1 2.184 -2.833 -1.527 0.00 0.00 -0.022 A ATOM 8 C LIG 1 3.042 -3.924 -2.116 0.00 0.00 +0.031 C ATOM 9 C LIG 1 4.430 -3.964 -1.476 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.826 -1.717 -2.295 0.00 0.00 -0.004 A ATOM 11 C LIG 1 1.042 -0.702 -1.747 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.608 -0.792 -0.427 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.898 0.348 0.00 0.00 -0.000 A ATOM 14 C LIG 1 4.564 -4.420 -0.034 0.00 0.00 -0.022 A ATOM 15 C LIG 1 5.873 -4.765 0.371 0.00 0.00 -0.004 A ATOM 16 C LIG 1 6.154 -5.170 1.674 0.00 0.00 -0.000 A ENDROOT BRANCH 5 17 ATOM 17 C LIG 1 -0.333 -4.618 0.749 0.00 0.00 +0.043 C BRANCH 17 18 ATOM 18 C LIG 1 -1.174 -5.889 0.684 0.00 0.00 +0.077 C BRANCH 18 19 ATOM 19 N LIG 1 -2.567 -5.610 0.461 0.00 0.00 -0.270 NA ATOM 20 C LIG 1 -2.826 -5.262 -0.945 0.00 0.00 +0.090 C ATOM 21 C LIG 1 -3.411 -6.752 0.847 0.00 0.00 +0.090 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 3 ENDMDL MODEL 33 REMARK Name = DCSD000034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.035 1.758 -1.581 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -1.945 0.684 -1.675 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.592 1.622 -1.791 0.00 0.00 +0.017 C ATOM 4 C LIG 1 0.635 1.295 -0.865 0.00 0.00 +0.011 C ATOM 5 C LIG 1 0.326 0.829 0.684 0.00 0.00 +0.013 C ATOM 6 C LIG 1 1.501 0.022 1.400 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.168 -1.095 0.418 0.00 0.00 -0.046 C ATOM 8 C LIG 1 2.122 -2.450 0.899 0.00 0.00 +0.065 C ATOM 9 C LIG 1 1.607 -3.076 2.080 0.00 0.00 +0.173 C ATOM 10 C LIG 1 1.025 -2.091 2.929 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.074 -0.843 -0.850 0.00 0.00 -0.035 C ATOM 12 C LIG 1 1.009 -0.760 2.581 0.00 0.00 +0.007 C ATOM 13 C LIG 1 2.642 1.003 1.821 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -0.910 0.044 0.576 0.00 0.00 -0.004 C ATOM 15 C LIG 1 1.424 0.190 -1.443 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -1.180 2.947 -1.498 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -1.837 -0.027 -0.407 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -2.109 -0.216 -2.918 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.535 2.949 -1.449 0.00 0.00 -0.028 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -5.456 2.608 -1.177 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -4.460 1.487 -1.466 0.00 0.00 +0.169 C ATOM 22 O LIG 1 -5.005 0.401 -1.576 0.00 0.00 -0.292 OA ENDBRANCH 1 21 BRANCH 9 23 ATOM 23 O LIG 1 2.071 -4.270 2.557 0.00 0.00 -0.452 OA BRANCH 23 24 ATOM 24 C LIG 1 2.186 -5.228 1.600 0.00 0.00 +0.317 C ATOM 25 O LIG 1 1.952 -5.216 0.405 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 2.691 -6.570 2.112 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 34 REMARK Name = DCSD000035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.823 1.337 2.769 0.00 0.00 +0.057 C ATOM 2 C LIG 1 2.211 0.218 1.812 0.00 0.00 +0.003 C ATOM 3 C LIG 1 1.160 -0.982 2.233 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.082 -1.250 1.275 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.248 -1.262 -0.333 0.00 0.00 +0.015 C ATOM 6 C LIG 1 -1.009 -1.128 -1.326 0.00 0.00 +0.040 C ATOM 7 C LIG 1 -2.015 0.059 -0.858 0.00 0.00 -0.040 C ATOM 8 C LIG 1 -2.001 0.325 0.528 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -2.319 0.997 -1.712 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -1.974 1.286 -3.078 0.00 0.00 +0.175 C ATOM 11 O LIG 1 -2.351 2.234 -3.742 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -1.094 0.231 -3.500 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -0.586 -0.918 -2.827 0.00 0.00 +0.163 C ATOM 14 O LIG 1 0.249 -1.663 -3.389 0.00 0.00 -0.222 OA ATOM 15 C LIG 1 -1.867 -2.452 -1.254 0.00 0.00 +0.006 C ATOM 16 C LIG 1 1.190 -0.146 -0.500 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -1.162 -0.257 1.420 0.00 0.00 -0.000 C ATOM 18 C LIG 1 0.715 -0.463 3.544 0.00 0.00 -0.004 C ATOM 19 C LIG 1 1.968 0.493 0.406 0.00 0.00 -0.000 C ATOM 20 C LIG 1 3.678 -0.222 2.092 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.021 0.831 3.822 0.00 0.00 +0.007 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 1.736 3.789 3.622 0.00 0.00 +0.072 C ATOM 23 C LIG 1 2.198 2.732 2.619 0.00 0.00 +0.151 C ATOM 24 O LIG 1 2.884 3.212 1.729 0.00 0.00 -0.296 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 35 REMARK Name = DCSD000036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.075 -1.781 -0.711 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.065 -1.288 0.754 0.00 0.00 +0.001 C ATOM 3 C LIG 1 -0.121 -2.481 1.713 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -1.286 -0.365 0.977 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -1.238 0.837 0.010 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.060 1.634 0.261 0.00 0.00 +0.018 C ATOM 7 C LIG 1 1.299 0.737 0.029 0.00 0.00 +0.001 C ATOM 8 C LIG 1 2.583 1.535 0.277 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.268 0.213 -1.424 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.238 0.317 -1.443 0.00 0.00 +0.018 C ATOM 11 C LIG 1 1.225 -0.470 0.994 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.018 -0.588 -1.679 0.00 0.00 +0.001 C ENDROOT BRANCH 5 13 ATOM 13 N LIG 1 -2.407 1.688 0.227 0.00 0.00 -0.134 NA ATOM 14 H LIG 1 -2.347 2.643 -0.051 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.271 1.247 0.448 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 1 ENDMDL MODEL 36 REMARK Name = DCSD000037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.418 -0.659 1.387 0.00 0.00 -0.250 N ATOM 2 C LIG 1 -2.353 -0.317 0.340 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -2.369 1.192 0.457 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -3.038 1.933 -0.248 0.00 0.00 -0.271 OA ATOM 5 N LIG 1 -1.518 1.562 1.469 0.00 0.00 -0.126 N ATOM 6 H LIG 1 -1.348 2.521 1.749 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.924 0.465 2.057 0.00 0.00 +0.331 C ATOM 8 O LIG 1 -0.122 0.487 2.981 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.066 -2.034 1.669 0.00 0.00 +0.122 C BRANCH 9 13 ATOM 10 C LIG 1 -3.759 -3.834 4.484 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.026 -3.909 3.116 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.151 -3.324 2.202 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -2.008 -2.664 2.654 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -1.741 -2.589 4.021 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.616 -3.175 4.936 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 37 REMARK Name = DCSD000038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.846 -0.465 -0.115 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -0.463 0.853 -0.570 0.00 0.00 +0.277 C ATOM 3 C LIG 1 0.861 1.033 0.149 0.00 0.00 +0.297 C ATOM 4 O LIG 1 1.583 2.014 0.045 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 1.103 -0.094 0.897 0.00 0.00 -0.124 N ATOM 6 H LIG 1 1.926 -0.229 1.474 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.092 -1.023 0.760 0.00 0.00 +0.332 C ATOM 8 O LIG 1 0.040 -2.116 1.308 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -2.065 -1.133 -0.520 0.00 0.00 +0.124 C BRANCH 9 13 ATOM 10 C LIG 1 -2.181 -1.836 -4.752 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.629 -2.793 -3.900 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.592 -2.564 -2.525 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -2.106 -1.378 -2.001 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -2.658 -0.421 -2.852 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.695 -0.650 -4.228 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 O LIG 1 -1.391 1.821 -0.145 0.00 0.00 -0.331 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.184 3.080 -0.783 0.00 0.00 +0.145 C ATOM 18 C LIG 1 -2.216 4.065 -0.276 0.00 0.00 +0.035 C ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 4 ENDMDL MODEL 38 REMARK Name = DCSD000039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.495 -1.725 1.581 0.00 0.00 +0.263 C ATOM 2 O LIG 1 2.111 -1.835 0.529 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.370 -2.660 2.579 0.00 0.00 -0.131 N ATOM 4 CL LIG 1 2.082 -4.206 2.519 0.00 0.00 +0.013 Cl ATOM 5 C LIG 1 0.605 -2.211 3.633 0.00 0.00 +0.336 C ATOM 6 O LIG 1 0.323 -2.822 4.657 0.00 0.00 -0.250 OA ATOM 7 N LIG 1 0.214 -0.909 3.294 0.00 0.00 -0.204 N ATOM 8 BR LIG 1 -0.851 0.150 4.407 0.00 0.00 +0.041 Br ATOM 9 C LIG 1 0.715 -0.470 2.002 0.00 0.00 +0.142 C ATOM 10 C LIG 1 1.677 0.711 2.116 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.404 -0.208 0.997 0.00 0.00 +0.030 C ENDROOT TORSDOF 0 ENDMDL MODEL 39 REMARK Name = DCSD000040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.202 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.119 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.237 -4.660 -1.099 0.00 0.00 +0.391 C ATOM 12 O LIG 1 6.179 -4.641 -0.223 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 5.441 -4.973 -2.331 0.00 0.00 -0.240 OA ENDBRANCH 6 11 BRANCH 5 14 ATOM 14 O LIG 1 4.274 -2.021 -1.178 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 5.126 -2.416 -1.414 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 40 REMARK Name = DCSD000041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.134 0.629 0.617 0.00 0.00 +0.412 C ATOM 2 C LIG 1 0.073 0.030 0.049 0.00 0.00 +0.288 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.776 0.009 1.721 0.00 0.00 +0.092 N ATOM 4 O LIG 1 2.319 0.750 2.554 0.00 0.00 +0.042 OA ATOM 5 O LIG 1 1.748 -1.229 1.774 0.00 0.00 -0.576 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 N LIG 1 -0.638 0.532 -1.031 0.00 0.00 -0.198 N ATOM 7 H LIG 1 -1.423 -0.010 -1.374 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.365 1.769 -1.724 0.00 0.00 +0.139 C ENDBRANCH 2 6 BRANCH 2 9 ATOM 9 O LIG 1 -0.415 -1.189 0.518 0.00 0.00 -0.454 OA ATOM 10 C LIG 1 -1.757 -1.254 0.987 0.00 0.00 +0.254 C ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 41 REMARK Name = DCSD000042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.385 0.479 -0.943 0.00 0.00 +0.380 C ATOM 2 C LIG 1 0.270 -0.135 -0.505 0.00 0.00 +0.167 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.627 0.207 -0.310 0.00 0.00 +0.089 N ATOM 4 O LIG 1 3.650 0.288 -1.005 0.00 0.00 +0.042 OA ATOM 5 O LIG 1 2.600 -0.091 0.893 0.00 0.00 -0.576 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 N LIG 1 0.222 -1.050 0.541 0.00 0.00 -0.224 N ATOM 7 H LIG 1 1.095 -1.268 1.006 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.943 -1.747 1.034 0.00 0.00 +0.136 C ENDBRANCH 2 6 BRANCH 2 9 ATOM 9 S LIG 1 -1.185 0.326 -1.427 0.00 0.00 -0.091 S ATOM 10 C LIG 1 -1.712 1.746 -0.437 0.00 0.00 +0.076 C ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 42 REMARK Name = DCSD000043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 -2.184 1.370 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.297 -1.257 0.799 0.00 0.00 +0.003 A ATOM 3 C LIG 1 0.752 -0.147 0.182 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.395 1.008 -0.497 0.00 0.00 +0.182 C ATOM 5 N LIG 1 0.243 1.844 -0.946 0.00 0.00 -0.163 NA ATOM 6 N LIG 1 -0.891 1.230 -0.536 0.00 0.00 -0.249 N ATOM 7 C LIG 1 -2.226 1.750 -0.787 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -0.625 0.039 0.139 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -1.515 -0.861 0.695 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.973 -1.988 1.318 0.00 0.00 +0.002 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.124 0.565 -1.738 0.00 0.00 +0.407 C ATOM 12 O LIG 1 3.335 0.919 -1.795 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 1.435 -0.101 -2.559 0.00 0.00 -0.239 OA ENDBRANCH 4 11 TORSDOF 1 ENDMDL MODEL 43 REMARK Name = DCSD000044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 5.135 -2.443 -1.413 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 44 REMARK Name = DCSD000045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.196 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.043 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.024 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.136 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.023 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 S LIG 1 4.565 -1.794 -1.317 0.00 0.00 +0.141 S ATOM 12 O LIG 1 3.803 -1.067 -2.339 0.00 0.00 -0.140 OA ATOM 13 O LIG 1 5.694 -2.566 -1.853 0.00 0.00 -0.140 OA ATOM 14 O LIG 1 4.891 -1.015 -0.116 0.00 0.00 -0.043 OA ENDBRANCH 7 11 BRANCH 4 15 ATOM 15 O LIG 1 0.931 -6.028 0.624 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 1.417 -6.866 0.586 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 45 REMARK Name = DCSD000046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.463 -0.374 -2.630 0.00 0.00 -0.159 N ATOM 2 N LIG 1 -0.913 -1.620 -2.422 0.00 0.00 -0.180 NA ATOM 3 C LIG 1 -0.593 -1.688 -1.170 0.00 0.00 +0.064 C ATOM 4 C LIG 1 0.035 -2.875 -0.529 0.00 0.00 +0.049 C ATOM 5 C LIG 1 -0.911 -0.450 -0.400 0.00 0.00 +0.130 C ATOM 6 C LIG 1 -1.510 0.415 -1.471 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.933 1.550 -1.326 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -2.858 0.925 -6.345 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.807 0.011 -6.276 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.341 -0.423 -5.035 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.926 0.057 -3.863 0.00 0.00 +0.077 A ATOM 12 C LIG 1 -2.977 0.971 -3.933 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -3.443 1.405 -5.174 0.00 0.00 +0.001 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 46 REMARK Name = DCSD000047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.196 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.122 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.769 -1.111 4.149 0.00 0.00 +0.391 C ATOM 8 O LIG 1 0.768 -0.579 4.758 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.745 -1.669 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 3.973 -2.191 -0.050 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 4.608 -2.561 0.584 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.299 0.081 2.594 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.923 0.446 1.947 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 47 REMARK Name = DCSD000048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.059 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.117 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.037 -4.597 1.293 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.011 -0.146 2.686 0.00 0.00 +0.221 C ATOM 10 N LIG 1 -1.022 1.122 2.345 0.00 0.00 -0.021 NA BRANCH 9 11 ATOM 11 C LIG 1 -1.506 -0.482 4.074 0.00 0.00 +0.410 C ATOM 12 O LIG 1 -2.747 -0.704 4.160 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -0.618 -0.481 4.974 0.00 0.00 -0.239 OA ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 O LIG 1 -1.502 1.963 3.353 0.00 0.00 -0.143 OA ATOM 15 H LIG 1 -1.701 1.326 4.060 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 48 REMARK Name = DCSD000049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.172 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.897 -2.235 2.695 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.768 -3.624 2.989 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.747 -1.092 4.037 0.00 0.00 -0.471 OA BRANCH 9 10 ATOM 10 C LIG 1 0.635 -1.754 4.636 0.00 0.00 +0.226 C BRANCH 10 11 ATOM 11 C LIG 1 1.048 -2.315 5.984 0.00 0.00 +0.157 C BRANCH 11 12 ATOM 12 N LIG 1 -0.113 -2.971 6.627 0.00 0.00 -0.127 NA ATOM 13 H LIG 1 -0.724 -3.478 6.039 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.102 -3.038 7.612 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 5 ENDMDL MODEL 49 REMARK Name = DCSD000050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.101 A ATOM 2 N LIG 1 2.340 -2.086 4.867 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 2.082 -1.750 6.111 0.00 0.00 +0.165 A ATOM 4 N LIG 1 1.357 -0.594 6.185 0.00 0.00 -0.225 N ATOM 5 H LIG 1 1.040 -0.139 7.032 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.140 -0.164 4.907 0.00 0.00 +0.101 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.296 -2.113 0.551 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.253 -2.134 1.946 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 11 C LIG 1 2.388 -0.002 2.012 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.431 0.018 0.618 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 C LIG 1 2.488 -2.476 7.290 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.648 -3.861 7.258 0.00 0.00 +0.142 A ATOM 15 C LIG 1 3.041 -4.545 8.408 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.275 -3.844 9.591 0.00 0.00 +0.003 A ATOM 17 C LIG 1 3.116 -2.458 9.623 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.722 -1.774 8.473 0.00 0.00 +0.006 A BRANCH 14 19 ATOM 19 O LIG 1 2.426 -4.573 6.116 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 1.103 -5.058 5.902 0.00 0.00 +0.253 C ENDBRANCH 14 19 ENDBRANCH 3 13 BRANCH 6 21 ATOM 21 C LIG 1 0.403 1.038 4.604 0.00 0.00 +0.019 A ATOM 22 C LIG 1 0.850 2.270 5.082 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.137 3.432 4.788 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.023 3.363 4.016 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.470 2.131 3.538 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.757 0.969 3.832 0.00 0.00 +0.002 A ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 50 REMARK Name = DCSD000051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.123 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.185 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.240 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.327 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 +0.083 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.369 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 2.256 0.816 1.087 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 1.908 1.336 -0.195 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 2.781 -0.294 3.581 0.00 0.00 -0.464 OA ATOM 10 C LIG 1 3.938 -1.098 3.350 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 C LIG 1 0.966 -2.140 4.757 0.00 0.00 +0.202 C ATOM 12 CL LIG 1 0.649 -0.971 6.058 0.00 0.00 -0.101 Cl ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 51 REMARK Name = DCSD000052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 -0.006 -1.589 0.00 0.00 +0.049 C ATOM 2 C LIG 1 -0.770 0.966 -0.633 0.00 0.00 +0.062 C ATOM 3 N LIG 1 -0.068 1.106 0.649 0.00 0.00 -0.223 NA ATOM 4 H LIG 1 0.706 1.758 0.514 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.464 -0.095 1.308 0.00 0.00 +0.062 C ATOM 6 C LIG 1 1.521 0.412 2.312 0.00 0.00 +0.018 C ATOM 7 C LIG 1 -0.616 -0.834 2.120 0.00 0.00 +0.018 C ATOM 8 C LIG 1 1.157 -1.047 0.315 0.00 0.00 +0.049 C ATOM 9 C LIG 1 -0.757 2.371 -1.273 0.00 0.00 +0.018 C ATOM 10 C LIG 1 -2.245 0.568 -0.444 0.00 0.00 +0.018 C ATOM 11 C LIG 1 0.309 -1.328 -0.921 0.00 0.00 +0.155 C ENDROOT BRANCH 11 12 ATOM 12 O LIG 1 1.058 -2.113 -1.844 0.00 0.00 -0.223 OA ATOM 13 H LIG 1 1.272 -2.944 -1.391 0.00 0.00 +0.000 HD ENDBRANCH 11 12 TORSDOF 1 ENDMDL MODEL 52 REMARK Name = DCSD000053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.552 2.120 -0.015 0.00 0.00 +0.154 C ATOM 2 C LIG 1 0.738 0.663 -0.466 0.00 0.00 +0.017 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.593 2.148 1.545 0.00 0.00 +0.369 C ATOM 4 O LIG 1 0.762 1.032 2.113 0.00 0.00 -0.245 OA ATOM 5 O LIG 1 0.438 3.286 2.077 0.00 0.00 -0.245 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.755 2.696 -0.588 0.00 0.00 +0.195 C BRANCH 6 7 ATOM 7 O LIG 1 -1.876 1.943 -0.137 0.00 0.00 -0.220 OA ATOM 8 H LIG 1 -1.878 2.001 0.832 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 1.759 2.957 -0.480 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 O LIG 1 2.977 2.408 0.012 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 3.691 2.978 -0.315 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 53 REMARK Name = DCSD000054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.170 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.197 A ATOM 5 F LIG 1 3.872 -2.225 2.695 0.00 0.00 -0.199 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.197 A ATOM 7 F LIG 1 1.757 -1.103 4.014 0.00 0.00 -0.199 F ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.176 A ATOM 9 F LIG 1 -0.269 0.061 2.612 0.00 0.00 -0.202 F ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.112 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -0.286 0.161 -0.203 0.00 0.00 +0.390 C ATOM 12 O LIG 1 -1.273 0.682 0.441 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -0.220 0.166 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 10 11 TORSDOF 1 ENDMDL MODEL 54 REMARK Name = DCSD000055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.471 -6.163 0.597 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -4.564 -7.005 0.799 0.00 0.00 +0.170 A ATOM 3 F LIG 1 -5.757 -6.689 0.280 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -4.414 -8.177 1.542 0.00 0.00 +0.197 A ATOM 5 F LIG 1 -5.464 -8.986 1.735 0.00 0.00 -0.199 F ATOM 6 C LIG 1 -3.171 -8.506 2.082 0.00 0.00 +0.197 A ATOM 7 F LIG 1 -3.027 -9.630 2.795 0.00 0.00 -0.199 F ATOM 8 C LIG 1 -2.078 -7.663 1.881 0.00 0.00 +0.172 A ATOM 9 F LIG 1 -0.888 -7.989 2.405 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -2.228 -6.492 1.138 0.00 0.00 +0.067 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -1.074 -5.599 0.923 0.00 0.00 +0.187 C ATOM 12 O LIG 1 0.079 -6.028 0.860 0.00 0.00 -0.291 OA BRANCH 11 13 ATOM 13 C LIG 1 -1.349 -4.109 0.762 0.00 0.00 +0.178 C BRANCH 13 14 ATOM 14 C LIG 1 -0.272 -3.163 1.242 0.00 0.00 +0.325 C ATOM 15 O LIG 1 0.797 -3.490 1.737 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.704 -1.879 1.057 0.00 0.00 -0.448 OA BRANCH 16 17 ATOM 17 C LIG 1 0.199 -0.856 1.490 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -0.422 0.497 1.218 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 TORSDOF 5 ENDMDL MODEL 55 REMARK Name = DCSD000056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.087 A ATOM 3 CL LIG 1 3.095 -0.177 3.726 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.150 A ATOM 5 CL LIG 1 0.922 -2.280 4.952 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.150 A ATOM 8 CL LIG 1 -2.104 -1.849 0.859 0.00 0.00 -0.060 Cl ATOM 9 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.087 A ATOM 10 CL LIG 1 -0.082 0.276 -0.571 0.00 0.00 -0.080 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 56 REMARK Name = DCSD000057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.023 A ATOM 3 C LIG 1 4.064 -2.239 -0.137 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 5 C LIG 1 3.987 -2.287 2.780 0.00 0.00 +0.034 C ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.191 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.019 A ATOM 9 C LIG 1 -0.301 0.171 -0.210 0.00 0.00 +0.031 C ENDROOT BRANCH 6 10 ATOM 10 O LIG 1 1.741 -1.089 4.037 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 0.931 -0.651 4.341 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 57 REMARK Name = DCSD000058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.222 -0.614 -0.553 0.00 0.00 +0.121 C ATOM 2 C LIG 1 0.049 -1.379 -0.405 0.00 0.00 +0.217 C ATOM 3 O LIG 1 0.116 -2.558 -0.745 0.00 0.00 -0.285 OA ATOM 4 C LIG 1 1.223 -0.670 0.163 0.00 0.00 +0.111 C ATOM 5 CL LIG 1 2.669 -1.610 0.309 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 1.146 0.613 0.530 0.00 0.00 +0.111 C ATOM 7 CL LIG 1 2.483 1.486 1.197 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -0.116 1.381 0.386 0.00 0.00 +0.217 C ATOM 9 O LIG 1 -0.190 2.560 0.722 0.00 0.00 -0.285 OA ATOM 10 C LIG 1 -1.299 0.675 -0.184 0.00 0.00 +0.121 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.348 -1.304 -1.100 0.00 0.00 +0.104 C ATOM 12 N LIG 1 -3.263 -1.863 -1.544 0.00 0.00 -0.191 NA ENDBRANCH 1 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.511 1.420 -0.320 0.00 0.00 +0.104 C ATOM 14 N LIG 1 -3.494 2.025 -0.430 0.00 0.00 -0.191 NA ENDBRANCH 10 13 TORSDOF 2 ENDMDL MODEL 58 REMARK Name = DCSD000059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.058 A ATOM 4 CL LIG 1 4.157 -2.386 2.891 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.189 C ATOM 9 O LIG 1 -0.408 0.100 3.903 0.00 0.00 -0.290 OA BRANCH 8 10 ATOM 10 C LIG 1 -1.492 0.765 1.852 0.00 0.00 +0.164 C ATOM 11 CL LIG 1 -2.737 1.456 2.913 0.00 0.00 -0.105 Cl ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 59 REMARK Name = DCSD000060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.234 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.240 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.384 0.126 2.649 0.00 0.00 +0.391 C ATOM 8 O LIG 1 -0.321 1.370 2.973 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.410 -0.607 2.907 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 3.896 -2.237 2.693 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 4.562 -2.585 2.079 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 4 12 ATOM 12 O LIG 1 1.764 -1.103 4.039 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 0.959 -0.669 4.359 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 60 REMARK Name = DCSD000061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.179 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.117 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.384 0.126 2.649 0.00 0.00 +0.391 C ATOM 8 O LIG 1 -0.321 1.370 2.973 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.410 -0.607 2.907 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 3.896 -2.237 2.693 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 4.960 -2.799 1.928 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 4 12 ATOM 12 O LIG 1 1.764 -1.103 4.039 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.361 -0.003 4.721 0.00 0.00 +0.253 C ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 61 REMARK Name = DCSD000062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.191 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.760 -1.103 4.170 0.00 0.00 +0.034 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -0.402 0.137 2.652 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 9 ATOM 9 O LIG 1 3.900 -2.236 2.689 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 4.564 -2.582 2.072 0.00 0.00 +0.000 HD ENDBRANCH 3 9 TORSDOF 1 ENDMDL MODEL 62 REMARK Name = DCSD000063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.234 NA ATOM 3 CA LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.185 A ATOM 4 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.120 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.496 -4.934 0.861 0.00 0.00 +0.407 C ATOM 8 OXT LIG 1 -1.232 -5.468 2.001 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -2.111 -5.565 -0.077 0.00 0.00 -0.239 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.108 -4.324 -0.268 0.00 0.00 +0.407 C ATOM 11 O LIG 1 1.066 -4.822 -1.454 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 1.944 -4.724 0.624 0.00 0.00 -0.239 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 63 REMARK Name = DCSD000064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.406 1.638 2.889 0.00 0.00 +0.166 A ATOM 2 N LIG 1 0.958 2.770 2.412 0.00 0.00 -0.184 NA ATOM 3 C LIG 1 1.129 2.828 1.079 0.00 0.00 +0.372 A ATOM 4 N LIG 1 0.807 1.877 0.189 0.00 0.00 -0.150 NA ATOM 5 C LIG 1 0.259 0.767 0.724 0.00 0.00 +0.302 A ATOM 6 C LIG 1 0.173 1.444 4.237 0.00 0.00 +0.302 A ATOM 7 N LIG 1 -0.375 0.334 4.773 0.00 0.00 -0.150 NA ATOM 8 C LIG 1 -0.696 -0.617 3.883 0.00 0.00 +0.372 A ATOM 9 N LIG 1 -0.525 -0.559 2.550 0.00 0.00 -0.184 NA ATOM 10 C LIG 1 0.026 0.573 2.072 0.00 0.00 +0.166 A ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 1.691 3.978 0.578 0.00 0.00 -0.242 OA ATOM 12 H LIG 1 1.880 4.587 1.303 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.080 -0.224 -0.163 0.00 0.00 -0.263 OA ATOM 14 H LIG 1 0.141 0.055 -1.061 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 6 15 ATOM 15 O LIG 1 0.512 2.435 5.124 0.00 0.00 -0.263 OA ATOM 16 H LIG 1 0.291 2.156 6.023 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 8 17 ATOM 17 O LIG 1 -1.260 -1.767 4.383 0.00 0.00 -0.242 OA ATOM 18 H LIG 1 -1.450 -2.375 3.657 0.00 0.00 +0.000 HD ENDBRANCH 8 17 TORSDOF 4 ENDMDL MODEL 64 REMARK Name = DCSD000065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.119 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.205 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.053 -2.233 -0.119 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.982 -3.473 -0.456 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.073 -1.497 -0.393 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.881 -2.227 2.724 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 4.560 -2.583 2.130 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.922 0.447 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 65 REMARK Name = DCSD000066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.114 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.053 -2.233 -0.119 0.00 0.00 +0.391 C ATOM 8 O LIG 1 5.002 -2.779 0.557 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.052 -2.192 -1.405 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.881 -2.227 2.724 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 3.753 -2.202 4.144 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -0.268 0.019 4.038 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 66 REMARK Name = DCSD000067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 3 C LIG 1 4.063 -2.237 -0.142 0.00 0.00 +0.033 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.021 A ATOM 8 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 +0.031 C ENDROOT BRANCH 5 9 ATOM 9 S LIG 1 1.706 -1.083 4.425 0.00 0.00 +0.142 S ATOM 10 O LIG 1 1.958 -2.486 4.782 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 0.348 -0.624 4.750 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 2.763 -0.146 4.829 0.00 0.00 -0.043 OA ENDBRANCH 5 9 BRANCH 4 13 ATOM 13 N LIG 1 3.932 -2.256 2.727 0.00 0.00 -0.127 N ATOM 14 H LIG 1 3.868 -2.308 3.721 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.671 -2.702 2.225 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 67 REMARK Name = DCSD000068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.077 1.190 0.002 0.00 0.00 +0.260 C ATOM 2 O LIG 1 0.177 2.378 -0.286 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 0.080 0.148 -0.901 0.00 0.00 -0.135 N ATOM 4 H LIG 1 0.168 0.331 -1.895 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.040 -1.136 -0.438 0.00 0.00 +0.299 C ATOM 6 S LIG 1 -0.174 -1.109 1.308 0.00 0.00 -0.045 S ATOM 7 O LIG 1 -0.056 -2.164 -1.098 0.00 0.00 -0.261 OA ATOM 8 C LIG 1 -0.065 0.694 1.414 0.00 0.00 +0.153 C ENDROOT TORSDOF 0 ENDMDL MODEL 68 REMARK Name = DCSD000069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.548 1.477 -0.078 0.00 0.00 +0.104 C ATOM 2 S LIG 1 0.447 0.490 -1.610 0.00 0.00 -0.104 S ATOM 3 C LIG 1 -0.934 -0.642 -1.160 0.00 0.00 +0.210 C ATOM 4 O LIG 1 -1.102 -1.486 -2.162 0.00 0.00 -0.210 OA ATOM 5 C LIG 1 -0.548 -1.477 0.078 0.00 0.00 +0.104 C ATOM 6 S LIG 1 -0.447 -0.490 1.610 0.00 0.00 -0.104 S ATOM 7 C LIG 1 0.934 0.642 1.160 0.00 0.00 +0.210 C ATOM 8 O LIG 1 1.102 1.486 2.162 0.00 0.00 -0.210 OA ENDROOT TORSDOF 0 ENDMDL MODEL 69 REMARK Name = DCSD000070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.161 1.274 0.355 0.00 0.00 +0.170 A ATOM 2 S LIG 1 -1.570 1.896 0.206 0.00 0.00 -0.032 S ATOM 3 C LIG 1 -1.041 0.267 0.113 0.00 0.00 +0.170 A ATOM 4 S LIG 1 0.606 -0.151 -0.067 0.00 0.00 -0.021 S ATOM 5 N LIG 1 -2.001 -0.630 0.190 0.00 0.00 -0.133 NA ATOM 6 S LIG 1 -4.528 2.286 0.523 0.00 0.00 -0.021 S ATOM 7 N LIG 1 -3.245 -0.039 0.331 0.00 0.00 -0.133 NA ENDROOT TORSDOF 0 ENDMDL MODEL 70 REMARK Name = DCSD000071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.191 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -0.398 0.136 2.659 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.001 A ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 1.773 -1.109 4.037 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 2.563 -1.557 4.378 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 71 REMARK Name = DCSD000072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 4 BR LIG 1 1.074 -2.292 5.120 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 7 BR LIG 1 -2.222 -1.820 0.669 0.00 0.00 -0.028 Br ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT TORSDOF 0 ENDMDL MODEL 72 REMARK Name = DCSD000073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.345 -3.437 -5.642 0.00 0.00 +0.136 A ATOM 2 N LIG 1 4.150 -2.587 -6.307 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 4.145 -1.312 -5.880 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 5.164 -0.222 -6.711 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 3.424 -0.810 -4.866 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.637 -1.707 -4.238 0.00 0.00 +0.154 A ATOM 7 C LIG 1 3.252 -4.775 -5.975 0.00 0.00 +0.154 A ATOM 8 N LIG 1 2.465 -5.672 -5.346 0.00 0.00 -0.200 NA ATOM 9 C LIG 1 1.744 -5.171 -4.333 0.00 0.00 +0.225 A ATOM 10 CL LIG 1 0.727 -6.261 -3.499 0.00 0.00 -0.041 Cl ATOM 11 N LIG 1 1.739 -3.896 -3.905 0.00 0.00 -0.212 NA ATOM 12 C LIG 1 2.544 -3.045 -4.570 0.00 0.00 +0.136 A ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.860 -1.244 -3.169 0.00 0.00 -0.292 N ATOM 14 C LIG 1 2.390 -0.119 -2.385 0.00 0.00 +0.092 C ATOM 15 C LIG 1 1.792 -0.116 -0.980 0.00 0.00 +0.021 C ATOM 16 C LIG 1 0.269 -0.154 -1.023 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -0.205 -1.354 -1.832 0.00 0.00 +0.021 C ATOM 18 C LIG 1 0.399 -1.361 -3.236 0.00 0.00 +0.092 C ENDBRANCH 6 13 BRANCH 7 19 ATOM 19 N LIG 1 4.031 -5.239 -7.041 0.00 0.00 -0.292 N ATOM 20 C LIG 1 4.478 -6.639 -6.995 0.00 0.00 +0.092 C ATOM 21 C LIG 1 5.738 -6.827 -7.836 0.00 0.00 +0.021 C ATOM 22 C LIG 1 5.544 -6.307 -9.255 0.00 0.00 +0.004 C ATOM 23 C LIG 1 5.102 -4.849 -9.224 0.00 0.00 +0.021 C ATOM 24 C LIG 1 3.845 -4.659 -8.376 0.00 0.00 +0.092 C ENDBRANCH 7 19 TORSDOF 2 ENDMDL MODEL 73 REMARK Name = DCSD000074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.000 C ATOM 4 O LIG 1 5.007 -3.369 0.596 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.000 A ATOM 7 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.726 1.323 2.812 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.000 A ATOM 10 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.000 A ATOM 11 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.000 A ENDROOT BRANCH 10 17 ATOM 17 S LIG 1 8.563 0.428 4.843 0.00 0.00 +0.000 S ATOM 18 O LIG 1 9.291 -0.686 5.469 0.00 0.00 +0.000 OA ATOM 19 O LIG 1 7.736 1.196 5.788 0.00 0.00 +0.000 OA ATOM 20 O LIG 1 9.378 1.269 3.953 0.00 0.00 -1.000 OA ENDBRANCH 10 17 BRANCH 15 21 ATOM 21 S LIG 1 -0.581 0.281 -0.137 0.00 0.00 +0.000 S ATOM 22 O LIG 1 -0.879 -0.173 -1.504 0.00 0.00 +0.000 OA ATOM 23 O LIG 1 -0.359 1.732 -0.035 0.00 0.00 +0.000 OA ATOM 24 O LIG 1 -1.481 -0.253 0.896 0.00 0.00 -1.000 OA ENDBRANCH 15 21 TORSDOF 2 ENDMDL MODEL 74 REMARK Name = DCSD000075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.554 1.236 -0.804 0.00 0.00 +0.186 A ATOM 2 N LIG 1 1.576 0.095 -0.199 0.00 0.00 -0.243 N ATOM 3 C LIG 1 2.836 -0.736 0.124 0.00 0.00 +0.244 C ATOM 4 O LIG 1 3.906 -0.263 -0.228 0.00 0.00 -0.272 OA ATOM 5 C LIG 1 2.662 -2.040 0.834 0.00 0.00 +0.098 C ATOM 6 C LIG 1 0.104 -0.169 0.080 0.00 0.00 +0.176 A ATOM 7 N LIG 1 -0.552 -1.115 0.646 0.00 0.00 -0.193 NA ATOM 8 C LIG 1 -1.935 -0.969 0.698 0.00 0.00 +0.247 C ATOM 9 N LIG 1 -2.660 0.018 0.241 0.00 0.00 -0.172 NA ATOM 10 C LIG 1 -2.039 1.081 -0.382 0.00 0.00 +0.302 C ATOM 11 O LIG 1 -2.584 2.067 -0.856 0.00 0.00 -0.263 OA ATOM 12 C LIG 1 -0.576 0.996 -0.475 0.00 0.00 +0.175 A ATOM 13 N LIG 1 0.289 1.813 -0.992 0.00 0.00 -0.217 NA ENDROOT BRANCH 8 14 ATOM 14 N LIG 1 -2.582 -2.014 1.313 0.00 0.00 -0.143 N ATOM 15 H LIG 1 -2.026 -2.781 1.668 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -3.952 -2.069 1.471 0.00 0.00 +0.249 C ATOM 17 O LIG 1 -4.765 -1.225 1.099 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -4.386 -3.308 2.209 0.00 0.00 +0.097 C ENDBRANCH 8 14 TORSDOF 1 ENDMDL MODEL 75 REMARK Name = DCSD000076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.131 0.335 -0.264 0.00 0.00 +0.049 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.921 1.732 -0.843 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.958 2.857 -0.019 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.762 4.126 -0.563 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.529 4.271 -1.931 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.492 3.145 -2.754 0.00 0.00 -0.022 A ATOM 7 C LIG 1 1.241 3.300 -4.216 0.00 0.00 +0.031 C ATOM 8 C LIG 1 1.688 1.876 -2.210 0.00 0.00 -0.005 A BRANCH 3 9 ATOM 9 O LIG 1 2.186 2.735 1.319 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 2.181 3.608 1.740 0.00 0.00 +0.000 HD ENDBRANCH 3 9 ENDBRANCH 1 2 BRANCH 1 14 ATOM 11 C LIG 1 5.687 -1.502 -1.873 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.436 -1.825 -2.399 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.286 -1.231 -1.878 0.00 0.00 -0.004 A ATOM 14 C LIG 1 3.387 -0.314 -0.832 0.00 0.00 -0.018 A ATOM 15 C LIG 1 4.638 0.009 -0.306 0.00 0.00 -0.004 A ATOM 16 C LIG 1 5.788 -0.585 -0.827 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 0.869 -0.565 -0.364 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 -0.278 -0.147 0.560 0.00 0.00 +0.073 C BRANCH 18 19 ATOM 19 N LIG 1 -1.387 -1.064 0.451 0.00 0.00 -0.275 NA BRANCH 19 20 ATOM 20 C LIG 1 -2.235 -1.016 1.651 0.00 0.00 +0.058 C ATOM 21 C LIG 1 -1.612 -1.891 2.729 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.372 0.429 2.107 0.00 0.00 +0.017 C ENDBRANCH 19 20 BRANCH 19 23 ATOM 23 C LIG 1 -2.198 -0.775 -0.740 0.00 0.00 +0.058 C ATOM 24 C LIG 1 -1.275 -0.368 -1.878 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -3.019 -2.007 -1.094 0.00 0.00 +0.017 C ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 76 REMARK Name = DCSD000077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.879 1.395 -1.675 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.558 1.420 -0.375 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.495 0.585 0.153 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.186 -0.380 -0.773 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -1.064 -1.271 -0.438 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -1.430 -1.416 0.875 0.00 0.00 +0.279 C ATOM 7 O LIG 1 -2.066 -2.391 1.276 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 -1.103 -0.299 1.843 0.00 0.00 +0.058 C ATOM 9 C LIG 1 0.211 -0.292 -2.211 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.020 0.600 1.412 0.00 0.00 -0.014 C ATOM 11 C LIG 1 1.178 0.546 -2.603 0.00 0.00 +0.002 A ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 0.507 1.505 2.516 0.00 0.00 +0.057 C BRANCH 12 13 ATOM 13 CA LIG 1 -0.583 2.447 3.024 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 -0.106 3.250 4.129 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 -0.573 4.114 4.334 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 0.536 2.840 4.782 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -1.146 3.357 1.918 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 -2.389 3.226 1.717 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -0.324 4.125 1.347 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 10 12 TORSDOF 4 ENDMDL MODEL 77 REMARK Name = DCSD000078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.062 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.144 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.258 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.199 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.144 A ATOM 8 CL LIG 1 0.112 -0.065 -0.617 0.00 0.00 -0.061 Cl ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -2.636 -1.171 3.329 0.00 0.00 -0.086 N ATOM 10 H LIG 1 -2.885 -1.065 4.291 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -3.208 -1.692 2.697 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 78 REMARK Name = DCSD000079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.287 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.172 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.287 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.637 -1.170 3.328 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.886 -1.065 4.290 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.210 -1.690 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 0.966 1.702 4.062 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 1.691 2.129 3.585 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 0.085 0.002 -0.275 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 0.863 0.539 -0.481 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 79 REMARK Name = DCSD000080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.115 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.232 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.176 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.176 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.232 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.637 -1.170 3.328 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.886 -1.065 4.290 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.210 -1.690 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 0.966 1.702 4.062 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 0.548 1.716 5.422 0.00 0.00 +0.254 C ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 0.085 0.002 -0.275 0.00 0.00 -0.456 OA ATOM 13 C LIG 1 -0.768 -0.825 -1.057 0.00 0.00 +0.254 C ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 80 REMARK Name = DCSD000081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.088 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.146 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.260 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.176 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.230 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.635 -1.172 3.329 0.00 0.00 -0.086 N ATOM 9 H LIG 1 -2.884 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 7 11 ATOM 11 O LIG 1 0.087 -0.001 -0.274 0.00 0.00 -0.456 OA ATOM 12 C LIG 1 -0.766 -0.828 -1.056 0.00 0.00 +0.254 C ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 81 REMARK Name = DCSD000082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 4 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.085 A ATOM 8 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 -0.004 A ATOM 9 C LIG 1 2.938 -0.315 -3.566 0.00 0.00 +0.033 C ATOM 10 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 -0.003 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 -0.200 -3.947 -5.916 0.00 0.00 -0.100 N ATOM 12 H LIG 1 -1.032 -4.531 -6.052 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.473 -3.926 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 82 REMARK Name = DCSD000083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.169 0.310 -0.717 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.014 -2.071 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.391 -2.752 5.070 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.875 -1.840 5.138 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 83 REMARK Name = DCSD000084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.062 A ATOM 2 C LIG 1 -0.671 -0.434 4.248 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -1.813 -0.138 4.993 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.769 -0.185 6.386 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -0.583 -0.529 7.035 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.559 -0.826 6.291 0.00 0.00 +0.080 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.738 -0.381 2.838 0.00 0.00 -0.128 N ATOM 8 H LIG 1 0.066 -0.639 2.304 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.612 -0.178 2.401 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.538 -0.574 8.454 0.00 0.00 +0.081 N ATOM 11 O LIG 1 0.538 -0.886 9.018 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.576 -0.301 9.104 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.197 C ATOM 14 O LIG 1 1.935 -2.285 3.809 0.00 0.00 -0.286 OA BRANCH 13 18 ATOM 15 C LIG 1 4.595 1.862 3.046 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.454 2.219 3.764 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.520 1.245 4.120 0.00 0.00 +0.003 A ATOM 18 C LIG 1 2.728 -0.085 3.758 0.00 0.00 +0.039 A ATOM 19 C LIG 1 3.869 -0.443 3.040 0.00 0.00 +0.003 A ATOM 20 C LIG 1 4.803 0.531 2.684 0.00 0.00 +0.000 A ENDBRANCH 13 18 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 84 REMARK Name = DCSD000085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.038 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -0.199 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.031 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.474 -3.925 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -0.056 0.119 0.243 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.260 -0.273 0.897 0.00 0.00 +0.253 C ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 85 REMARK Name = DCSD000086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 4 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 7 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -0.200 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.032 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.473 -3.925 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 86 REMARK Name = DCSD000087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.605 -3.009 -2.633 0.00 0.00 +0.079 C ATOM 2 N LIG 1 3.999 -2.927 -3.857 0.00 0.00 -0.268 NA ATOM 3 C LIG 1 3.391 -1.966 -4.761 0.00 0.00 +0.001 C ATOM 4 C LIG 1 1.947 -2.394 -5.015 0.00 0.00 -0.105 C ATOM 5 N LIG 1 1.065 -1.939 -3.955 0.00 0.00 -0.236 N ATOM 6 H LIG 1 0.098 -1.764 -4.213 0.00 0.00 -0.240 HD ATOM 7 C LIG 1 1.391 -1.724 -2.628 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.477 -0.959 -1.870 0.00 0.00 +0.110 A ATOM 9 C LIG 1 0.726 -0.594 -0.547 0.00 0.00 +0.401 A ATOM 10 C LIG 1 1.913 -0.976 0.057 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 2.246 -0.515 1.680 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 2.833 -1.737 -0.659 0.00 0.00 -0.226 A ATOM 13 C LIG 1 2.576 -2.134 -1.988 0.00 0.00 +0.033 A ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 6.210 -5.092 -0.851 0.00 0.00 +0.093 A ATOM 15 C LIG 1 5.617 -4.087 -1.615 0.00 0.00 -0.237 A ATOM 16 C LIG 1 4.236 -4.087 -1.815 0.00 0.00 +0.045 A ATOM 17 C LIG 1 3.450 -5.092 -1.252 0.00 0.00 +0.141 A ATOM 18 F LIG 1 2.122 -5.103 -1.438 0.00 0.00 -0.204 F ATOM 19 C LIG 1 4.043 -6.097 -0.488 0.00 0.00 +0.123 A ATOM 20 C LIG 1 5.424 -6.097 -0.288 0.00 0.00 +0.391 A ENDBRANCH 1 16 BRANCH 4 21 ATOM 21 C LIG 1 1.450 -1.810 -6.339 0.00 0.00 -0.348 C BRANCH 21 22 ATOM 22 N LIG 1 0.107 -2.223 -6.571 0.00 0.00 -0.129 NA ATOM 23 H LIG 1 -0.487 -1.684 -7.192 0.00 0.00 -0.240 HD ATOM 24 H LIG 1 -0.193 -3.149 -6.287 0.00 0.00 +0.388 HD ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 3 ENDMDL MODEL 87 REMARK Name = DCSD000088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.654 -1.990 1.929 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.109 -0.699 -0.039 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.031 -0.127 0.636 0.00 0.00 +0.129 A ATOM 5 C LIG 1 0.764 -0.486 1.957 0.00 0.00 +0.212 A ATOM 6 C LIG 1 1.576 -1.418 2.604 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.216 0.814 -0.031 0.00 0.00 -0.125 N ATOM 8 H LIG 1 -0.526 1.256 0.470 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.454 1.090 -0.962 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 N LIG 1 4.025 -2.217 -0.082 0.00 0.00 -0.101 N ATOM 11 H LIG 1 4.257 -3.176 0.227 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 S LIG 1 5.390 -1.225 -0.426 0.00 0.00 +0.076 S ATOM 13 O LIG 1 4.982 0.137 -0.708 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 6.258 -1.940 -1.343 0.00 0.00 -0.153 OA BRANCH 12 15 ATOM 15 C LIG 1 6.194 -1.236 1.161 0.00 0.00 +0.206 C BRANCH 15 16 ATOM 16 C LIG 1 7.468 -0.413 1.150 0.00 0.00 +0.170 C BRANCH 16 17 ATOM 17 O LIG 1 8.392 -0.941 0.207 0.00 0.00 -0.349 OA ATOM 18 C LIG 1 9.602 -0.196 0.191 0.00 0.00 +0.174 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 5 19 ATOM 19 O LIG 1 -0.286 0.060 2.633 0.00 0.00 -0.285 OA ATOM 20 H LIG 1 -0.327 -0.298 3.533 0.00 0.00 +0.000 HD ENDBRANCH 5 19 TORSDOF 7 ENDMDL MODEL 88 REMARK Name = DCSD000089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.390 -2.753 5.070 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.874 -1.841 5.138 0.00 0.00 +0.000 HD ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 89 REMARK Name = DCSD000090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.061 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.218 NA ATOM 5 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.135 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.037 -4.597 1.293 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.011 -0.146 2.686 0.00 0.00 +0.293 C ATOM 10 O LIG 1 -1.040 1.061 2.374 0.00 0.00 -0.278 OA BRANCH 9 11 ATOM 11 C LIG 1 -1.536 -0.326 4.107 0.00 0.00 +0.428 C ATOM 12 O LIG 1 -1.552 -1.522 4.516 0.00 0.00 -0.237 OA ATOM 13 O LIG 1 -1.899 0.724 4.714 0.00 0.00 -0.237 OA ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 90 REMARK Name = DCSD000091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.153 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.110 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.055 A ATOM 6 CL LIG 1 -0.554 0.216 2.822 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.010 A ATOM 8 C LIG 1 -0.283 0.163 -0.247 0.00 0.00 +0.032 C ENDROOT BRANCH 2 9 ATOM 9 S LIG 1 4.258 -2.340 -0.273 0.00 0.00 +0.142 S ATOM 10 O LIG 1 5.445 -1.762 0.372 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 4.080 -1.917 -1.671 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 4.083 -3.783 -0.063 0.00 0.00 -0.043 OA ENDBRANCH 2 9 BRANCH 3 13 ATOM 13 N LIG 1 3.916 -2.248 2.753 0.00 0.00 -0.127 N ATOM 14 H LIG 1 4.711 -2.617 2.275 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.879 -2.205 3.751 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 91 REMARK Name = DCSD000092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.078 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.933 -2.257 2.735 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.876 -2.266 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.894 -2.767 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.185 C ATOM 11 O LIG 1 -1.282 0.657 2.015 0.00 0.00 -0.290 OA BRANCH 10 12 ATOM 12 C LIG 1 -0.389 0.080 4.186 0.00 0.00 +0.136 C ATOM 13 BR LIG 1 -2.029 0.864 4.873 0.00 0.00 -0.072 Br ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 92 REMARK Name = DCSD000093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.184 C ATOM 11 O LIG 1 4.980 -2.749 0.547 0.00 0.00 -0.290 OA BRANCH 10 12 ATOM 12 C LIG 1 4.073 -2.194 -1.623 0.00 0.00 +0.136 C ATOM 13 BR LIG 1 5.630 -3.128 -2.316 0.00 0.00 -0.072 Br ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 93 REMARK Name = DCSD000094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.184 C ATOM 8 O LIG 1 2.673 -1.643 4.776 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 0.563 -0.466 4.848 0.00 0.00 +0.136 C ATOM 10 BR LIG 1 0.783 -0.551 6.777 0.00 0.00 -0.072 Br ENDBRANCH 7 9 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 94 REMARK Name = DCSD000095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.606 -1.106 0.213 0.00 0.00 +0.396 C ATOM 2 O LIG 1 -1.107 -1.985 -0.469 0.00 0.00 -0.238 OA ATOM 3 N LIG 1 -0.541 -1.031 1.573 0.00 0.00 +0.031 N ATOM 4 H LIG 1 -0.913 -1.722 2.213 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.086 0.108 1.909 0.00 0.00 +0.340 C ATOM 6 N LIG 1 0.486 0.868 0.938 0.00 0.00 -0.063 NA ATOM 7 C LIG 1 0.080 0.148 -0.296 0.00 0.00 +0.268 C ATOM 8 C LIG 1 1.304 -0.160 -1.164 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.183 0.780 -2.358 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -0.317 0.911 -2.557 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -0.853 1.027 -1.136 0.00 0.00 +0.061 C ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 0.285 0.440 3.349 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 -0.924 1.181 3.914 0.00 0.00 +0.013 C BRANCH 13 14 ATOM 14 C LIG 1 -0.778 1.485 5.407 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -2.021 2.167 5.959 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 95 REMARK Name = DCSD000096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.145 A ATOM 5 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.458 OA ATOM 6 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.003 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -5.340 3.222 -1.573 0.00 0.00 +0.198 C ATOM 11 O LIG 1 -6.342 3.263 -2.320 0.00 0.00 -0.286 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.844 4.549 -1.065 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.429 5.529 -1.967 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -3.969 6.759 -1.497 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -3.923 7.009 -0.126 0.00 0.00 +0.196 A ATOM 16 C LIG 1 -4.338 6.029 0.776 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -4.798 4.799 0.306 0.00 0.00 +0.006 A BRANCH 15 18 ATOM 18 O LIG 1 -3.474 8.209 0.332 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -3.502 8.231 1.302 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 6 20 ATOM 20 C LIG 1 -6.775 0.357 -1.326 0.00 0.00 +0.065 C BRANCH 20 21 ATOM 21 C LIG 1 -7.673 0.737 -0.128 0.00 0.00 +0.008 C BRANCH 21 22 ATOM 22 C LIG 1 -9.118 0.270 -0.309 0.00 0.00 +0.001 C ATOM 23 C LIG 1 -9.972 0.620 0.900 0.00 0.00 +0.000 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 6 ENDMDL MODEL 96 REMARK Name = DCSD000097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.329 0.903 1.018 0.00 0.00 +0.033 C ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.155 A ATOM 6 CL LIG 1 0.936 -2.273 4.954 0.00 0.00 -0.060 Cl ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 2.823 -0.279 3.603 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.018 -0.725 4.477 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.489 0.333 3.175 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 97 REMARK Name = DCSD000098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.173 A ATOM 3 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.174 A ATOM 4 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.059 A ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.090 A ATOM 6 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.225 A ATOM 8 CL LIG 1 5.359 2.550 3.966 0.00 0.00 -0.041 Cl ATOM 9 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.199 NA ATOM 10 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.174 A ATOM 11 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.056 A ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 5.772 -1.583 1.270 0.00 0.00 -0.107 N ATOM 13 H LIG 1 6.689 -1.666 1.649 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.378 -2.287 0.683 0.00 0.00 +0.000 HD ENDBRANCH 10 12 BRANCH 2 15 ATOM 15 O LIG 1 1.243 -2.120 -0.963 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 1.393 -1.869 -2.360 0.00 0.00 +0.253 C ENDBRANCH 2 15 BRANCH 3 17 ATOM 17 O LIG 1 -0.261 0.043 -0.080 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 -1.280 -0.566 0.710 0.00 0.00 +0.253 C ENDBRANCH 3 17 TORSDOF 3 ENDMDL MODEL 98 REMARK Name = DCSD000099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 CL LIG 1 -0.554 0.216 2.822 0.00 0.00 +0.000 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.283 0.163 -0.247 0.00 0.00 +0.000 C ENDROOT BRANCH 2 9 ATOM 9 S LIG 1 4.258 -2.340 -0.273 0.00 0.00 +0.000 S ATOM 10 O LIG 1 5.445 -1.762 0.372 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 4.080 -1.917 -1.671 0.00 0.00 +0.000 OA ATOM 12 O LIG 1 4.083 -3.783 -0.063 0.00 0.00 -1.000 OA ENDBRANCH 2 9 BRANCH 3 13 ATOM 13 N LIG 1 3.916 -2.248 2.753 0.00 0.00 +0.000 N ATOM 14 H LIG 1 4.711 -2.617 2.275 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.879 -2.205 3.751 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 99 REMARK Name = DCSD000100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 5 CL LIG 1 0.940 -2.270 4.953 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.108 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.883 -0.249 3.615 0.00 0.00 +0.390 C ATOM 9 O LIG 1 3.949 -0.945 3.421 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.853 0.763 4.412 0.00 0.00 -0.240 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 100 REMARK Name = DCSD000101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 -2.117 1.911 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.429 -0.003 2.049 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.526 0.034 0.658 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.994 -1.004 -0.106 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.364 -2.080 0.520 0.00 0.00 +0.010 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.719 -1.081 4.125 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.735 -1.666 4.879 0.00 0.00 -0.000 A ATOM 9 C LIG 1 2.657 -1.668 6.272 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.562 -1.085 6.910 0.00 0.00 -0.011 A ATOM 11 C LIG 1 0.546 -0.500 6.155 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.624 -0.497 4.763 0.00 0.00 -0.000 A BRANCH 10 13 ATOM 13 C LIG 1 1.479 -1.087 8.399 0.00 0.00 +0.094 C ATOM 14 BR LIG 1 0.148 -2.384 8.974 0.00 0.00 -0.076 Br ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 1 15 ATOM 15 C LIG 1 0.613 -3.238 2.518 0.00 0.00 +0.100 C ATOM 16 N LIG 1 0.084 -4.147 3.010 0.00 0.00 -0.191 NA ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 101 REMARK Name = DCSD000102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 -2.117 1.911 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.429 -0.003 2.049 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.526 0.034 0.658 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.994 -1.004 -0.106 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.364 -2.080 0.520 0.00 0.00 +0.010 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.719 -1.081 4.125 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.735 -1.666 4.879 0.00 0.00 -0.000 A ATOM 9 C LIG 1 2.657 -1.668 6.272 0.00 0.00 -0.004 A ATOM 10 C LIG 1 1.562 -1.085 6.910 0.00 0.00 -0.022 A ATOM 11 C LIG 1 1.479 -1.087 8.399 0.00 0.00 +0.031 C ATOM 12 C LIG 1 0.546 -0.500 6.155 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.624 -0.497 4.763 0.00 0.00 -0.000 A ENDBRANCH 2 7 BRANCH 1 14 ATOM 14 C LIG 1 0.613 -3.238 2.518 0.00 0.00 +0.100 C ATOM 15 N LIG 1 0.084 -4.147 3.010 0.00 0.00 -0.191 NA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 102 REMARK Name = DCSD000103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.232 -8.126 -0.680 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.964 -7.859 0.663 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.550 -6.585 1.051 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.405 -5.578 0.097 0.00 0.00 +0.074 A ATOM 5 C LIG 1 1.673 -5.845 -1.245 0.00 0.00 +0.142 A ATOM 6 C LIG 1 2.087 -7.119 -1.634 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.120 -8.925 1.642 0.00 0.00 +0.176 C ATOM 8 O LIG 1 2.428 -8.758 2.823 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 1.883 -10.332 1.177 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 1.282 -6.304 2.358 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.039 -5.867 2.669 0.00 0.00 +0.314 C BRANCH 11 12 ATOM 12 C LIG 1 -0.372 -6.287 4.076 0.00 0.00 +0.362 C ATOM 13 O LIG 1 0.373 -6.919 4.814 0.00 0.00 -0.246 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.627 -5.849 4.385 0.00 0.00 -0.446 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.087 -6.174 5.701 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -3.484 -5.622 5.886 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 BRANCH 5 17 ATOM 17 O LIG 1 1.530 -4.856 -2.183 0.00 0.00 -0.471 OA BRANCH 17 18 ATOM 18 C LIG 1 0.546 -3.862 -1.920 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 -0.020 -3.366 -3.213 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -0.039 -2.104 -3.683 0.00 0.00 -0.044 C ATOM 21 C LIG 1 0.528 -0.903 -2.980 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -0.666 -1.800 -5.018 0.00 0.00 +0.026 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 9 ENDMDL MODEL 103 REMARK Name = DCSD000104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.620 -2.472 1.044 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.486 -1.540 0.623 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.920 -0.291 0.102 0.00 0.00 +0.102 A ATOM 4 N LIG 1 1.522 0.755 -0.362 0.00 0.00 -0.191 NA ATOM 5 C LIG 1 0.559 1.669 -0.730 0.00 0.00 +0.350 C ATOM 6 O LIG 1 0.629 2.786 -1.210 0.00 0.00 -0.244 OA ATOM 7 N LIG 1 -0.837 1.016 -0.415 0.00 0.00 -0.276 N ATOM 8 C LIG 1 -0.560 -0.137 0.073 0.00 0.00 +0.082 A ATOM 9 C LIG 1 -1.433 -1.204 0.553 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.822 -2.306 1.010 0.00 0.00 +0.002 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.099 1.689 -0.676 0.00 0.00 +0.146 C BRANCH 11 12 ATOM 12 C LIG 1 -2.478 2.506 0.543 0.00 0.00 +0.207 C BRANCH 12 13 ATOM 13 O LIG 1 -2.645 1.637 1.655 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 -2.886 2.195 2.412 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 TORSDOF 3 ENDMDL MODEL 104 REMARK Name = DCSD000105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 105 REMARK Name = DCSD000106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.196 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.972 -2.279 2.732 0.00 0.00 +0.010 C ATOM 8 C LIG 1 4.328 -3.579 2.636 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.489 -4.169 3.449 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.738 -5.397 3.288 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.067 -3.332 4.203 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.733 -1.084 4.038 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 0.921 -0.645 4.334 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 106 REMARK Name = DCSD000107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 4 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.049 S ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.198 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.085 A ATOM 8 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 -0.004 A ATOM 9 C LIG 1 2.938 -0.315 -3.566 0.00 0.00 +0.033 C ATOM 10 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 -0.003 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 -0.200 -3.947 -5.916 0.00 0.00 -0.103 N ATOM 12 H LIG 1 -1.024 -4.566 -6.012 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 0.839 -4.213 -6.822 0.00 0.00 +0.006 NA ATOM 14 H LIG 1 1.148 -5.175 -6.688 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.487 -4.160 -7.776 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 107 REMARK Name = DCSD000108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.161 1.274 0.355 0.00 0.00 +0.112 A ATOM 2 S LIG 1 -1.570 1.896 0.206 0.00 0.00 -0.043 S ATOM 3 C LIG 1 -1.041 0.267 0.113 0.00 0.00 +0.169 A ATOM 4 S LIG 1 0.606 -0.152 -0.067 0.00 0.00 -0.021 S ATOM 5 N LIG 1 -2.001 -0.630 0.190 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.245 -0.039 0.331 0.00 0.00 -0.145 NA ATOM 7 C LIG 1 -4.303 2.200 0.495 0.00 0.00 +0.061 C ENDROOT TORSDOF 0 ENDMDL MODEL 108 REMARK Name = DCSD000109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.088 A ATOM 4 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.146 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.059 S ATOM 7 S LIG 1 -0.179 -4.130 -6.226 0.00 0.00 -0.023 S ATOM 8 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 10 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 109 REMARK Name = DCSD000110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.146 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.059 S ATOM 5 S LIG 1 0.046 -4.949 1.371 0.00 0.00 -0.023 S ATOM 6 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.058 A ENDROOT TORSDOF 0 ENDMDL MODEL 110 REMARK Name = DCSD000111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.009 S ATOM 8 O LIG 1 -0.704 -0.382 4.112 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA BRANCH 7 10 ATOM 10 C LIG 1 -0.096 1.923 3.059 0.00 0.00 +0.156 C ATOM 11 C LIG 1 -1.166 2.705 3.788 0.00 0.00 +0.028 C ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 5.076 -1.337 -0.354 0.00 0.00 +0.253 C ENDBRANCH 2 12 BRANCH 3 14 ATOM 14 C LIG 1 3.950 -2.268 2.773 0.00 0.00 +0.344 C ATOM 15 O LIG 1 4.637 -3.217 2.379 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 4.102 -1.663 3.990 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 5.129 -2.180 4.843 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 3 14 TORSDOF 5 ENDMDL MODEL 111 REMARK Name = DCSD000112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.138 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.190 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.323 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.153 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.312 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.217 A ATOM 7 F LIG 1 1.639 1.561 1.383 0.00 0.00 -0.197 F ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -2.605 -1.156 3.316 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 -2.870 -1.020 4.705 0.00 0.00 +0.256 C ENDBRANCH 3 8 BRANCH 5 10 ATOM 10 O LIG 1 0.964 1.703 4.063 0.00 0.00 -0.263 OA ATOM 11 H LIG 1 0.592 1.639 4.954 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 112 REMARK Name = DCSD000113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.459 3.656 -2.620 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.635 3.015 -1.395 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.391 1.647 -1.282 0.00 0.00 +0.011 A ATOM 4 C LIG 1 0.030 0.919 -2.395 0.00 0.00 -0.246 A ATOM 5 C LIG 1 0.207 1.561 -3.621 0.00 0.00 -0.022 A ATOM 6 C LIG 1 0.657 0.783 -4.811 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -0.037 2.929 -3.734 0.00 0.00 -0.242 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -1.185 7.813 -3.030 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.213 6.962 -2.626 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.975 5.594 -2.491 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.707 5.077 -2.760 0.00 0.00 +0.003 A ATOM 12 C LIG 1 0.322 5.929 -3.164 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.083 7.296 -3.299 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 O LIG 1 -1.046 3.718 -0.298 0.00 0.00 -0.472 OA ATOM 15 C LIG 1 -0.029 4.290 0.520 0.00 0.00 +0.253 C ENDBRANCH 2 14 BRANCH 3 16 ATOM 16 C LIG 1 -0.576 0.934 0.035 0.00 0.00 +0.512 C BRANCH 16 17 ATOM 17 C LIG 1 -2.038 0.604 0.362 0.00 0.00 +0.503 C BRANCH 17 18 ATOM 18 C LIG 1 -2.244 -0.085 1.710 0.00 0.00 -0.409 C BRANCH 18 19 ATOM 19 N LIG 1 -1.567 -1.350 1.794 0.00 0.00 -0.275 NA BRANCH 19 20 ATOM 20 C LIG 1 -1.322 -1.735 3.193 0.00 0.00 +0.058 C ATOM 21 C LIG 1 -0.069 -1.027 3.687 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.541 -1.372 4.030 0.00 0.00 +0.017 C ENDBRANCH 19 20 BRANCH 19 23 ATOM 23 C LIG 1 -2.329 -2.413 1.119 0.00 0.00 +0.058 C ATOM 24 C LIG 1 -2.967 -1.839 -0.137 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -1.393 -3.569 0.798 0.00 0.00 +0.017 C ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 8 ENDMDL MODEL 113 REMARK Name = DCSD000114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.011 S ATOM 8 O LIG 1 -0.704 -0.382 4.112 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -0.096 1.923 3.059 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.076 -1.337 -0.354 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 3 13 ATOM 13 C LIG 1 3.950 -2.268 2.773 0.00 0.00 +0.344 C ATOM 14 O LIG 1 4.637 -3.217 2.379 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 4.102 -1.663 3.990 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 5.129 -2.180 4.843 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 114 REMARK Name = DCSD000115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.753 -1.101 4.172 0.00 0.00 +0.033 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.077 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.937 -2.259 2.713 0.00 0.00 -0.128 N ATOM 9 H LIG 1 3.883 -2.316 3.709 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.673 -2.703 2.204 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.387 0.129 2.643 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.324 1.373 2.963 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -1.414 -0.603 2.899 0.00 0.00 -0.241 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 115 REMARK Name = DCSD000116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.286 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 C LIG 1 1.749 -1.097 4.172 0.00 0.00 +0.038 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.946 -2.266 2.714 0.00 0.00 +0.081 N ATOM 9 O LIG 1 3.870 -3.487 2.985 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.931 -1.567 3.049 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.388 0.128 2.642 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.326 1.373 2.963 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -1.415 -0.604 2.897 0.00 0.00 -0.241 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 116 REMARK Name = DCSD000117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.994 -0.697 -0.418 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.826 -1.374 -1.316 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.317 -1.892 -2.516 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.180 -2.614 -3.482 0.00 0.00 +0.218 C ATOM 5 C LIG 1 2.882 -2.730 -4.792 0.00 0.00 +0.183 C ATOM 6 N LIG 1 1.674 -2.130 -5.301 0.00 0.00 -0.179 N ATOM 7 S LIG 1 0.308 -2.354 -4.268 0.00 0.00 +0.077 S ATOM 8 O LIG 1 0.087 -3.769 -4.041 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.770 -1.487 -4.702 0.00 0.00 -0.150 OA ATOM 10 C LIG 1 1.852 -0.771 -5.890 0.00 0.00 +0.140 C ATOM 11 C LIG 1 0.951 -1.711 -2.764 0.00 0.00 +0.129 A ATOM 12 C LIG 1 0.109 -1.035 -1.883 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.640 -0.527 -0.702 0.00 0.00 +0.001 A ENDROOT BRANCH 4 14 ATOM 14 O LIG 1 4.325 -3.137 -2.909 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 4.842 -3.591 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 4 14 BRANCH 5 16 ATOM 16 C LIG 1 3.729 -3.377 -5.798 0.00 0.00 +0.360 C ATOM 17 O LIG 1 4.944 -3.409 -5.729 0.00 0.00 -0.243 OA BRANCH 16 18 ATOM 18 O LIG 1 2.929 -3.898 -6.759 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 3.616 -4.569 -7.821 0.00 0.00 +0.209 C ATOM 20 C LIG 1 2.598 -5.094 -8.812 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 117 REMARK Name = DCSD000118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.671 -0.434 4.249 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -1.813 -0.140 4.993 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.770 -0.189 6.387 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.584 -0.533 7.035 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.529 -0.594 8.754 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.559 -0.828 6.291 0.00 0.00 +0.016 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.738 -0.381 2.839 0.00 0.00 -0.236 N ATOM 9 H LIG 1 0.104 -0.136 2.355 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.934 -0.659 2.109 0.00 0.00 +0.136 C ENDBRANCH 2 8 BRANCH 1 11 ATOM 11 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.197 C ATOM 12 O LIG 1 1.617 -1.690 3.047 0.00 0.00 -0.286 OA BRANCH 11 16 ATOM 13 C LIG 1 5.628 -0.072 5.526 0.00 0.00 +0.000 A ATOM 14 C LIG 1 4.504 0.253 6.285 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.231 -0.085 5.826 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.082 -0.748 4.608 0.00 0.00 +0.039 A ATOM 17 C LIG 1 4.207 -1.073 3.849 0.00 0.00 +0.003 A ATOM 18 C LIG 1 5.480 -0.735 4.308 0.00 0.00 +0.000 A ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 118 REMARK Name = DCSD000119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.950 -0.774 -0.826 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.354 -2.037 -1.181 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 1.313 -2.802 -0.937 0.00 0.00 +0.140 A ATOM 4 N LIG 1 0.260 -2.084 -0.442 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -0.644 -2.452 -0.177 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.219 -4.259 -1.146 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.655 -0.778 -0.364 0.00 0.00 +0.121 A ENDROOT TORSDOF 0 ENDMDL MODEL 119 REMARK Name = DCSD000120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.247 2.095 -6.432 0.00 0.00 +0.153 A ATOM 2 N LIG 1 0.266 1.962 -5.490 0.00 0.00 -0.225 N ATOM 3 H LIG 1 -0.588 1.428 -5.586 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.648 2.686 -4.395 0.00 0.00 +0.140 A ATOM 5 N LIG 1 1.811 3.271 -4.578 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 2.189 2.907 -5.846 0.00 0.00 +0.160 A ATOM 7 CL LIG 1 3.656 3.435 -6.537 0.00 0.00 -0.060 Cl ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.219 1.487 -7.722 0.00 0.00 +0.256 C ATOM 9 O LIG 1 2.079 0.681 -8.136 0.00 0.00 -0.281 OA ENDBRANCH 1 8 BRANCH 4 10 ATOM 10 C LIG 1 -0.215 2.759 -3.161 0.00 0.00 +0.066 C BRANCH 10 11 ATOM 11 C LIG 1 0.324 1.860 -2.044 0.00 0.00 +0.008 C BRANCH 11 12 ATOM 12 C LIG 1 -0.575 1.911 -0.809 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -0.066 0.990 0.289 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 120 REMARK Name = DCSD000121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 -2.152 -0.344 0.00 0.00 +0.035 C ATOM 2 C LIG 1 0.352 -1.343 -1.286 0.00 0.00 +0.024 C ATOM 3 C LIG 1 0.496 0.056 -0.776 0.00 0.00 +0.100 C ATOM 4 N LIG 1 1.156 1.034 -1.327 0.00 0.00 -0.229 NA ATOM 5 C LIG 1 0.951 2.082 -0.439 0.00 0.00 +0.139 C ATOM 6 N LIG 1 0.222 1.840 0.616 0.00 0.00 -0.230 NA ATOM 7 C LIG 1 -0.117 0.523 0.467 0.00 0.00 +0.096 C ATOM 8 C LIG 1 -0.850 -0.304 1.219 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -1.508 0.102 2.503 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -1.037 -1.684 0.791 0.00 0.00 +0.000 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -1.821 -7.763 -1.908 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -2.228 -6.427 -2.013 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -1.460 -5.460 -1.391 0.00 0.00 +0.099 A ATOM 14 N LIG 1 -1.710 -4.056 -1.382 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 -0.741 -3.557 -0.684 0.00 0.00 +0.144 A ATOM 16 N LIG 1 0.239 -4.667 -0.179 0.00 0.00 -0.309 N ATOM 17 C LIG 1 1.423 -4.489 0.625 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -0.305 -5.841 -0.679 0.00 0.00 +0.079 A ATOM 19 C LIG 1 0.119 -7.146 -0.559 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -0.662 -8.117 -1.190 0.00 0.00 +0.002 A ENDBRANCH 1 15 BRANCH 5 21 ATOM 21 C LIG 1 1.568 3.404 -0.740 0.00 0.00 +0.066 C BRANCH 21 22 ATOM 22 C LIG 1 2.960 3.512 -0.126 0.00 0.00 +0.008 C ATOM 23 C LIG 1 3.604 4.871 -0.367 0.00 0.00 +0.001 C ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 3 ENDMDL MODEL 121 REMARK Name = DCSD000122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.557 -1.444 0.007 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.099 -1.499 -0.180 0.00 0.00 -0.003 C ATOM 3 C LIG 1 -0.505 -2.847 -0.427 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -0.576 -0.336 -0.114 0.00 0.00 +0.096 C ATOM 5 N LIG 1 -1.817 -0.174 -0.246 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 -1.951 1.200 -0.087 0.00 0.00 +0.139 C ATOM 7 N LIG 1 -0.860 1.881 0.135 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 0.102 0.913 0.130 0.00 0.00 +0.100 C ATOM 9 C LIG 1 1.428 0.979 0.301 0.00 0.00 +0.027 C ATOM 10 C LIG 1 2.170 -0.265 0.234 0.00 0.00 +0.081 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 3.663 -0.213 0.424 0.00 0.00 +0.388 C ATOM 12 O LIG 1 4.083 0.716 1.176 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 4.321 -1.105 -0.189 0.00 0.00 -0.241 OA ENDBRANCH 10 11 BRANCH 6 14 ATOM 14 C LIG 1 -3.305 1.815 -0.175 0.00 0.00 +0.066 C BRANCH 14 15 ATOM 15 C LIG 1 -3.629 2.226 -1.607 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.985 2.907 -1.730 0.00 0.00 +0.001 C ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 3 ENDMDL MODEL 122 REMARK Name = DCSD000123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.846 -0.101 -1.769 0.00 0.00 +0.118 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.499 -0.554 -1.207 0.00 0.00 +0.086 C ATOM 3 N LIG 1 1.497 0.487 -1.463 0.00 0.00 -0.219 NA ATOM 4 H LIG 1 1.417 0.637 -2.469 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.185 0.117 -0.930 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.317 -1.189 -1.541 0.00 0.00 +0.019 C ATOM 7 C LIG 1 0.693 -2.314 -1.347 0.00 0.00 +0.003 C ATOM 8 C LIG 1 2.073 -1.886 -1.838 0.00 0.00 +0.018 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 5.101 3.625 -0.008 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.547 2.416 0.525 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.141 1.210 -0.045 0.00 0.00 -0.004 A ATOM 12 C LIG 1 4.288 1.213 -1.149 0.00 0.00 -0.012 A ATOM 13 C LIG 1 3.841 2.422 -1.682 0.00 0.00 -0.004 A ATOM 14 C LIG 1 4.248 3.628 -1.112 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 4.912 -1.180 -1.594 0.00 0.00 +0.266 C ATOM 16 O LIG 1 4.946 -1.948 -0.635 0.00 0.00 -0.271 OA ATOM 17 N LIG 1 5.837 -1.201 -2.616 0.00 0.00 -0.087 N ATOM 18 H LIG 1 6.598 -1.872 -2.617 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 5.797 -0.556 -3.399 0.00 0.00 +0.000 HD ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 123 REMARK Name = DCSD000124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 -0.137 1.727 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -0.077 0.920 1.179 0.00 0.00 +0.259 A ATOM 3 O LIG 1 -0.493 1.909 1.755 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.503 0.703 -0.292 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -1.513 1.554 -0.921 0.00 0.00 +0.110 C ATOM 6 C LIG 1 -1.510 1.384 -2.433 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.611 -0.085 -2.834 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.361 -0.844 -2.417 0.00 0.00 +0.064 C ATOM 9 C LIG 1 0.012 -0.597 -0.980 0.00 0.00 +0.122 A ATOM 10 N LIG 1 0.786 -1.430 -0.362 0.00 0.00 -0.237 NA ATOM 11 C LIG 1 1.163 -1.188 0.948 0.00 0.00 +0.061 A ATOM 12 C LIG 1 2.091 -2.261 1.468 0.00 0.00 +0.052 C ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 1.206 0.072 3.161 0.00 0.00 +0.050 C BRANCH 13 14 ATOM 14 C LIG 1 2.461 0.918 3.254 0.00 0.00 +0.100 C ATOM 15 CL LIG 1 2.932 1.206 4.948 0.00 0.00 -0.113 Cl ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 124 REMARK Name = DCSD000125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.968 -2.277 2.705 0.00 0.00 +0.130 A ATOM 2 N LIG 1 4.879 -1.531 3.337 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 5.766 -2.444 3.896 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 5.367 -3.704 3.586 0.00 0.00 +0.161 A ATOM 5 C LIG 1 6.200 -4.798 4.102 0.00 0.00 +0.076 C ATOM 6 C LIG 1 4.226 -3.653 2.829 0.00 0.00 +0.133 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.031 -0.726 -0.062 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.061 -1.331 0.657 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.032 A ATOM 10 C LIG 1 1.665 -1.367 2.628 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 1.382 -1.743 4.293 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.634 -0.762 1.909 0.00 0.00 +0.011 A ATOM 13 C LIG 1 0.817 -0.441 0.564 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 6 14 ATOM 14 C LIG 1 3.437 -4.820 2.265 0.00 0.00 +0.392 C ATOM 15 O LIG 1 2.404 -4.541 1.588 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 3.874 -5.982 2.515 0.00 0.00 -0.240 OA ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 125 REMARK Name = DCSD000126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.059 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.488 -0.431 4.723 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.433 -1.161 5.475 0.00 0.00 +0.135 A ATOM 4 C LIG 1 -1.578 -0.539 5.972 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.802 0.814 5.718 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -0.881 1.545 4.967 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.122 2.991 4.694 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.264 0.922 4.470 0.00 0.00 -0.005 A BRANCH 3 9 ATOM 9 O LIG 1 -0.229 -2.484 5.734 0.00 0.00 -0.472 OA ATOM 10 C LIG 1 -1.222 -3.152 6.509 0.00 0.00 +0.253 C ENDBRANCH 3 9 ENDBRANCH 1 2 BRANCH 1 14 ATOM 11 C LIG 1 1.884 -1.035 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.590 -0.082 0.622 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.548 -0.103 2.016 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.094 -2.032 1.941 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.136 -2.010 0.547 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 3.032 -0.561 4.878 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 3.190 -0.929 6.361 0.00 0.00 +0.365 C ATOM 19 O LIG 1 2.764 -2.083 6.656 0.00 0.00 -0.246 OA ATOM 20 O LIG 1 3.728 -0.063 7.104 0.00 0.00 -0.246 OA ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 126 REMARK Name = DCSD000127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.072 1.365 -2.051 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.167 0.391 -1.866 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -0.520 0.298 -0.598 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.824 1.242 0.504 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -0.166 1.051 1.610 0.00 0.00 -0.245 NA ATOM 6 C LIG 1 0.628 -0.036 1.334 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.507 -0.654 2.129 0.00 0.00 +0.019 C ATOM 8 C LIG 1 2.247 -1.795 1.628 0.00 0.00 +0.005 C ATOM 9 C LIG 1 2.094 -2.276 0.383 0.00 0.00 +0.042 C ATOM 10 C LIG 1 1.132 -1.641 -0.568 0.00 0.00 +0.197 C ATOM 11 O LIG 1 0.979 -2.065 -1.706 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 -1.833 2.287 0.221 0.00 0.00 +0.019 A ATOM 13 C LIG 1 0.395 -0.479 -0.022 0.00 0.00 +0.058 C ATOM 14 C LIG 1 -2.401 2.312 -0.997 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 127 REMARK Name = DCSD000128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.773 1.948 -0.668 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.594 2.626 -0.462 0.00 0.00 +0.001 C ATOM 3 C LIG 1 0.826 0.685 0.218 0.00 0.00 +0.001 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.913 2.889 -0.201 0.00 0.00 +0.115 C BRANCH 4 5 ATOM 5 C LIG 1 3.334 2.324 -0.297 0.00 0.00 +0.365 C ATOM 6 O LIG 1 3.928 2.173 0.807 0.00 0.00 -0.246 OA ATOM 7 O LIG 1 3.727 2.056 -1.467 0.00 0.00 -0.246 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 0.980 1.568 -2.153 0.00 0.00 +0.115 C BRANCH 8 9 ATOM 9 C LIG 1 -0.251 1.015 -2.880 0.00 0.00 +0.365 C ATOM 10 O LIG 1 -0.680 1.730 -3.829 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 -0.699 -0.075 -2.426 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 128 REMARK Name = DCSD000129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -1.226 -0.013 0.00 0.00 +0.165 C ATOM 2 N LIG 1 -0.204 0.083 -0.172 0.00 0.00 -0.162 N ATOM 3 H LIG 1 -0.812 0.355 -0.939 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.187 0.926 0.844 0.00 0.00 +0.422 C ATOM 5 O LIG 1 0.929 0.221 1.756 0.00 0.00 -0.431 OA ATOM 6 O LIG 1 -0.061 2.119 0.942 0.00 0.00 -0.225 OA ATOM 7 C LIG 1 0.858 -1.178 1.422 0.00 0.00 +0.236 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.384 -2.022 -2.965 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.717 -1.354 -1.786 0.00 0.00 -0.000 A ATOM 10 C LIG 1 2.735 -1.096 -0.830 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.421 -1.506 -1.051 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.088 -2.175 -2.229 0.00 0.00 -0.003 A ATOM 13 C LIG 1 2.070 -2.432 -3.186 0.00 0.00 -0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 129 REMARK Name = DCSD000130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.969 -2.187 -0.062 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.854 -3.564 -0.416 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.465 OA ATOM 10 C LIG 1 4.985 -1.397 3.076 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.746 -1.093 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 1.106 -2.212 4.648 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.274 0.156 -0.191 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -1.517 0.395 0.282 0.00 0.00 +0.086 C BRANCH 14 15 ATOM 15 C LIG 1 -2.611 1.044 -0.580 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -3.739 1.220 -0.041 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -2.237 1.326 -1.757 0.00 0.00 -0.240 OA ENDBRANCH 14 15 ENDBRANCH 6 13 TORSDOF 5 ENDMDL MODEL 130 REMARK Name = DCSD000131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.950 0.121 0.507 0.00 0.00 -0.005 C ATOM 2 C LIG 1 1.469 0.656 -0.610 0.00 0.00 -0.005 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.008 0.775 1.804 0.00 0.00 -0.031 C ATOM 4 C LIG 1 -0.278 0.679 2.659 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -0.806 -0.773 2.756 0.00 0.00 +0.004 C ATOM 6 C LIG 1 -1.381 1.563 2.033 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.028 1.142 4.120 0.00 0.00 +0.004 C ATOM 8 C LIG 1 0.791 2.419 4.187 0.00 0.00 +0.005 C ATOM 9 C LIG 1 2.150 2.200 3.539 0.00 0.00 +0.022 C ATOM 10 C LIG 1 2.110 1.445 2.226 0.00 0.00 -0.048 C ATOM 11 C LIG 1 3.422 1.543 1.483 0.00 0.00 +0.026 C ENDBRANCH 1 3 BRANCH 2 12 ATOM 12 C LIG 1 1.449 0.060 -1.946 0.00 0.00 -0.022 C ATOM 13 C LIG 1 0.784 -1.289 -2.095 0.00 0.00 +0.031 C ATOM 14 C LIG 1 1.986 0.638 -3.043 0.00 0.00 -0.004 C BRANCH 14 15 ATOM 15 C LIG 1 2.668 1.915 -3.149 0.00 0.00 -0.001 C ATOM 16 C LIG 1 3.159 2.378 -4.312 0.00 0.00 -0.004 C BRANCH 16 17 ATOM 17 C LIG 1 3.860 3.647 -4.522 0.00 0.00 -0.015 C ATOM 18 C LIG 1 4.079 4.538 -3.326 0.00 0.00 +0.031 C ATOM 19 C LIG 1 4.285 3.949 -5.764 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 4.070 3.027 -6.963 0.00 0.00 +0.388 C ATOM 21 O LIG 1 4.984 2.172 -7.140 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 2.998 3.212 -7.606 0.00 0.00 -0.241 OA ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 14 15 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 131 REMARK Name = DCSD000132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.991 -2.771 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 132 REMARK Name = DCSD000133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.246 NA ATOM 3 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.888 -0.271 3.660 0.00 0.00 +0.039 C ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.285 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.066 A ATOM 8 C LIG 1 -0.116 0.137 -0.366 0.00 0.00 +0.039 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 2.302 0.856 1.070 0.00 0.00 +0.080 N ATOM 10 O LIG 1 2.157 2.078 1.305 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 3.222 0.418 0.342 0.00 0.00 -0.576 OA ENDBRANCH 6 9 BRANCH 3 12 ATOM 12 C LIG 1 0.958 -2.144 4.757 0.00 0.00 +0.227 C BRANCH 12 13 ATOM 13 O LIG 1 1.956 -3.150 4.639 0.00 0.00 -0.213 OA ATOM 14 H LIG 1 2.075 -3.532 5.523 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 133 REMARK Name = DCSD000134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.097 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.246 NA ATOM 3 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.891 -0.262 3.648 0.00 0.00 +0.035 C ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.133 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -0.102 0.146 -0.365 0.00 0.00 +0.036 C ENDROOT BRANCH 6 9 ATOM 9 O LIG 1 2.263 0.816 1.095 0.00 0.00 -0.472 OA ATOM 10 C LIG 1 2.062 2.197 1.388 0.00 0.00 +0.252 C ENDBRANCH 6 9 BRANCH 3 11 ATOM 11 C LIG 1 0.960 -2.143 4.757 0.00 0.00 +0.227 C BRANCH 11 12 ATOM 12 O LIG 1 1.958 -3.148 4.639 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 2.077 -3.530 5.524 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 134 REMARK Name = DCSD000135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.759 -0.581 3.991 0.00 0.00 +0.033 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -0.257 -3.066 4.119 0.00 0.00 +0.145 A ATOM 3 N LIG 1 -0.549 -4.376 3.962 0.00 0.00 -0.234 NA ATOM 4 C LIG 1 -1.771 -4.662 3.459 0.00 0.00 +0.100 A ATOM 5 C LIG 1 -2.710 -3.704 3.110 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -2.372 -2.367 3.286 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -1.124 -2.033 3.800 0.00 0.00 +0.006 A BRANCH 2 8 ATOM 8 C LIG 1 1.047 -2.826 4.651 0.00 0.00 +0.119 C ATOM 9 N LIG 1 2.106 -2.631 5.083 0.00 0.00 -0.189 NA ENDBRANCH 2 8 ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.031 C BRANCH 10 11 ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.021 A ATOM 12 C LIG 1 0.544 -1.492 1.016 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.623 -2.067 0.344 0.00 0.00 +0.057 A ATOM 14 CL LIG 1 1.352 -3.310 -0.814 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 2.922 -1.634 0.612 0.00 0.00 +0.011 A ATOM 16 C LIG 1 3.142 -0.626 1.551 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.063 -0.051 2.223 0.00 0.00 -0.004 A ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 135 REMARK Name = DCSD000136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 3 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 4 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 5 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ATOM 6 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.099 C BRANCH 7 9 ATOM 8 C LIG 1 3.117 -0.536 4.007 0.00 0.00 -0.003 C ATOM 9 C LIG 1 2.013 -0.679 3.256 0.00 0.00 -0.009 C BRANCH 8 13 ATOM 10 C LIG 1 3.668 -2.365 7.773 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.435 -1.255 7.417 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.253 -0.651 6.173 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.303 -1.157 5.285 0.00 0.00 -0.000 A ATOM 14 C LIG 1 2.536 -2.266 5.641 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.718 -2.870 6.885 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.073 -1.248 -4.401 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.818 -0.648 -5.635 0.00 0.00 +0.029 A ATOM 20 C LIG 1 1.006 -1.292 -6.568 0.00 0.00 +0.140 A ATOM 21 F LIG 1 0.763 -0.717 -7.754 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.449 -2.535 -6.269 0.00 0.00 +0.029 A ATOM 23 C LIG 1 0.704 -3.134 -5.036 0.00 0.00 -0.000 A ENDBRANCH 16 17 BRANCH 16 24 ATOM 24 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 25 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.000 A ATOM 26 C LIG 1 3.974 -6.169 -2.026 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.077 -5.923 -2.844 0.00 0.00 +0.140 A ATOM 28 F LIG 1 6.098 -6.790 -2.871 0.00 0.00 -0.204 F ATOM 29 C LIG 1 5.116 -4.775 -3.635 0.00 0.00 +0.029 A ATOM 30 C LIG 1 4.052 -3.873 -3.609 0.00 0.00 -0.000 A ENDBRANCH 16 24 ENDBRANCH 4 16 TORSDOF 6 ENDMDL MODEL 136 REMARK Name = DCSD000137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.699 -0.429 3.102 0.00 0.00 +0.173 C ATOM 2 C LIG 1 -2.698 0.502 2.014 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -2.344 0.414 0.622 0.00 0.00 -0.039 C ATOM 4 C LIG 1 -1.851 -1.014 0.115 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -0.406 -0.902 -0.500 0.00 0.00 +0.019 C ATOM 6 C LIG 1 -0.142 0.367 -1.492 0.00 0.00 +0.069 C ATOM 7 C LIG 1 1.369 0.637 -1.869 0.00 0.00 +0.023 C ATOM 8 C LIG 1 2.478 0.588 -0.651 0.00 0.00 +0.048 C ATOM 9 C LIG 1 3.620 -0.272 -1.242 0.00 0.00 +0.149 C ATOM 10 O LIG 1 4.728 -0.491 -0.785 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 3.144 -0.855 -2.466 0.00 0.00 +0.064 C ATOM 12 C LIG 1 1.850 -0.148 0.442 0.00 0.00 +0.006 C ATOM 13 C LIG 1 2.970 2.000 -0.269 0.00 0.00 +0.007 C ATOM 14 C LIG 1 1.910 -0.392 -2.772 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.743 1.677 -0.930 0.00 0.00 +0.168 C ATOM 16 O LIG 1 -0.469 2.817 -1.266 0.00 0.00 -0.292 OA ATOM 17 C LIG 1 0.654 -0.781 0.509 0.00 0.00 -0.003 C ATOM 18 C LIG 1 -1.892 -1.897 1.326 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -2.866 -1.505 -0.965 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -1.765 1.410 0.033 0.00 0.00 +0.029 C ATOM 21 C LIG 1 -2.248 -1.701 2.640 0.00 0.00 +0.044 C ENDROOT BRANCH 1 22 ATOM 22 O LIG 1 -2.602 -0.026 4.404 0.00 0.00 -0.452 OA BRANCH 22 24 ATOM 23 C LIG 1 -3.187 -0.392 6.726 0.00 0.00 +0.121 C ATOM 24 C LIG 1 -3.272 -0.829 5.271 0.00 0.00 +0.317 C ATOM 25 O LIG 1 -3.938 -1.833 5.100 0.00 0.00 -0.250 OA ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 2 ENDMDL MODEL 137 REMARK Name = DCSD000138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 0.795 0.042 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -0.226 -0.308 -0.840 0.00 0.00 +0.202 C ATOM 3 N LIG 1 -0.863 -1.235 0.144 0.00 0.00 -0.129 NA ATOM 4 N LIG 1 -0.777 -0.753 1.311 0.00 0.00 -0.144 NA ATOM 5 C LIG 1 -0.129 0.451 1.272 0.00 0.00 +0.135 C ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 0.850 -0.934 -1.599 0.00 0.00 -0.104 NA ATOM 7 H LIG 1 0.740 -1.888 -1.873 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.555 -0.346 -1.991 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 1 9 ATOM 9 C LIG 1 0.901 1.985 -0.330 0.00 0.00 +0.105 C ATOM 10 N LIG 1 1.444 2.964 -0.636 0.00 0.00 -0.191 NA ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 138 REMARK Name = DCSD000139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.019 1.337 0.525 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.565 1.776 0.538 0.00 0.00 +0.002 C ATOM 3 C LIG 1 0.083 0.956 -0.582 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.792 -0.305 -0.735 0.00 0.00 +0.019 C ATOM 5 C LIG 1 0.157 -1.472 -0.481 0.00 0.00 +0.092 C ATOM 6 N LIG 1 1.197 -0.875 0.366 0.00 0.00 -0.187 NA ATOM 7 C LIG 1 1.476 0.428 -0.251 0.00 0.00 +0.092 C ATOM 8 C LIG 1 -1.910 -0.162 0.303 0.00 0.00 +0.002 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 2.373 -1.685 0.316 0.00 0.00 -0.037 NA ATOM 10 H LIG 1 2.134 -2.623 0.622 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.674 -1.764 -0.652 0.00 0.00 +0.000 HD ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 139 REMARK Name = DCSD000140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.077 -0.355 8.143 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.621 0.618 7.306 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.156 0.265 6.059 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.732 1.308 5.149 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.798 1.518 3.969 0.00 0.00 +0.032 C ATOM 6 C LIG 1 1.550 0.341 3.046 0.00 0.00 -0.008 A ATOM 7 C LIG 1 1.998 -0.988 3.226 0.00 0.00 +0.055 A ATOM 8 N LIG 1 2.697 -1.465 4.397 0.00 0.00 -0.238 N ATOM 9 C LIG 1 3.752 -2.395 4.291 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.316 -2.711 3.239 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 4.287 -2.979 5.583 0.00 0.00 +0.096 C ATOM 12 C LIG 1 1.706 -1.927 2.210 0.00 0.00 +0.033 A ATOM 13 C LIG 1 0.999 -1.580 1.058 0.00 0.00 +0.090 A ATOM 14 C LIG 1 0.555 -0.280 0.890 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.826 0.666 1.874 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.143 -1.076 5.653 0.00 0.00 +0.054 A ATOM 17 C LIG 1 1.590 -2.048 6.502 0.00 0.00 +0.015 A ATOM 18 C LIG 1 1.060 -1.687 7.741 0.00 0.00 +0.001 A ENDROOT BRANCH 13 19 ATOM 19 N LIG 1 0.722 -2.555 0.077 0.00 0.00 -0.128 N ATOM 20 H LIG 1 1.008 -3.500 0.235 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 0.164 -2.307 -0.714 0.00 0.00 +0.000 HD ENDBRANCH 13 19 TORSDOF 1 ENDMDL MODEL 140 REMARK Name = DCSD000141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.251 1.248 0.851 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.195 1.788 -0.104 0.00 0.00 +0.002 C ATOM 3 C LIG 1 0.456 0.541 -0.699 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.576 -0.589 -0.557 0.00 0.00 +0.019 C ATOM 5 C LIG 1 0.129 -1.652 0.281 0.00 0.00 +0.089 C ATOM 6 N LIG 1 1.557 -1.415 0.043 0.00 0.00 -0.218 NA ATOM 7 H LIG 1 2.098 -1.812 0.802 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.678 0.047 0.069 0.00 0.00 +0.089 C ATOM 9 C LIG 1 -1.798 0.031 0.116 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 141 REMARK Name = DCSD000142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.169 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.180 A ATOM 5 F LIG 1 3.881 -2.229 2.680 0.00 0.00 -0.201 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.115 A ATOM 7 CL LIG 1 1.747 -1.107 4.397 0.00 0.00 -0.077 Cl ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.159 A ATOM 9 F LIG 1 -0.277 0.067 2.598 0.00 0.00 -0.203 F ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.110 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -0.284 0.164 -0.203 0.00 0.00 +0.390 C ATOM 12 O LIG 1 -1.270 0.688 0.439 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -0.216 0.168 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 10 11 TORSDOF 1 ENDMDL MODEL 142 REMARK Name = DCSD000143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.077 -0.355 8.143 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.621 0.618 7.306 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.156 0.265 6.059 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.732 1.308 5.149 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.798 1.518 3.969 0.00 0.00 +0.032 C ATOM 6 C LIG 1 1.550 0.341 3.046 0.00 0.00 -0.008 A ATOM 7 C LIG 1 1.998 -0.988 3.226 0.00 0.00 +0.055 A ATOM 8 N LIG 1 2.697 -1.465 4.397 0.00 0.00 -0.238 N ATOM 9 C LIG 1 3.752 -2.395 4.291 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.316 -2.711 3.239 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 4.287 -2.979 5.583 0.00 0.00 +0.096 C ATOM 12 C LIG 1 1.706 -1.927 2.210 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.999 -1.580 1.058 0.00 0.00 +0.059 A ATOM 14 CL LIG 1 0.660 -2.769 -0.140 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 0.555 -0.280 0.890 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.826 0.666 1.874 0.00 0.00 -0.002 A ATOM 17 C LIG 1 2.143 -1.076 5.653 0.00 0.00 +0.054 A ATOM 18 C LIG 1 1.590 -2.048 6.502 0.00 0.00 +0.015 A ATOM 19 C LIG 1 1.060 -1.687 7.741 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 143 REMARK Name = DCSD000144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.399 -1.062 -2.553 0.00 0.00 +0.027 C ATOM 2 C LIG 1 1.673 0.395 -2.534 0.00 0.00 +0.261 C ATOM 3 O LIG 1 2.045 1.050 -3.492 0.00 0.00 -0.269 OA ATOM 4 N LIG 1 1.425 0.833 -1.245 0.00 0.00 -0.197 N ATOM 5 H LIG 1 1.534 1.798 -0.946 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.000 -0.225 -0.379 0.00 0.00 +0.137 C ATOM 7 C LIG 1 1.016 -1.394 -1.311 0.00 0.00 -0.022 C ATOM 8 C LIG 1 0.628 -2.736 -0.796 0.00 0.00 +0.028 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.563 -1.869 -3.785 0.00 0.00 +0.030 C ATOM 10 C LIG 1 0.271 -1.908 -4.582 0.00 0.00 +0.005 C ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 144 REMARK Name = DCSD000145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.677 0.097 1.260 0.00 0.00 -0.086 N ATOM 2 H LIG 1 2.381 0.624 0.747 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.705 0.147 2.654 0.00 0.00 +0.535 C ATOM 4 N LIG 1 0.752 -0.562 3.377 0.00 0.00 +0.135 N ATOM 5 H LIG 1 0.038 -1.115 2.908 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.744 -0.548 4.394 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 2.662 0.888 3.338 0.00 0.00 +0.135 N ATOM 8 H LIG 1 2.687 0.927 4.354 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.372 1.416 2.836 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 0.678 -0.678 0.524 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 C LIG 1 0.866 -0.565 -0.980 0.00 0.00 +0.161 C BRANCH 11 12 ATOM 12 C LIG 1 2.217 -1.028 -1.540 0.00 0.00 +0.368 C ATOM 13 O LIG 1 3.031 -1.525 -0.715 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 2.350 -0.842 -2.785 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 145 REMARK Name = DCSD000146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.171 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.203 A ATOM 5 F LIG 1 3.877 -2.224 2.689 0.00 0.00 -0.199 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.196 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.182 A ATOM 8 F LIG 1 -0.272 0.065 2.607 0.00 0.00 -0.201 F ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.113 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.284 0.164 -0.203 0.00 0.00 +0.390 C ATOM 11 O LIG 1 -1.269 0.688 0.440 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -0.217 0.169 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 9 10 BRANCH 6 13 ATOM 13 O LIG 1 1.758 -1.099 4.036 0.00 0.00 -0.467 OA ATOM 14 C LIG 1 2.352 0.003 4.721 0.00 0.00 +0.253 C ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 146 REMARK Name = DCSD000147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -0.404 0.137 2.650 0.00 0.00 +0.032 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.773 -1.109 4.087 0.00 0.00 -0.128 N ATOM 12 H LIG 1 0.978 -0.740 4.566 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.504 -1.582 4.577 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 147 REMARK Name = DCSD000148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.784 -1.118 4.170 0.00 0.00 +0.037 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.286 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.346 0.106 2.621 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.288 1.319 2.935 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.348 -0.603 2.873 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 148 REMARK Name = DCSD000149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.784 -1.118 4.170 0.00 0.00 +0.037 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.286 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.346 0.106 2.620 0.00 0.00 +0.081 N ATOM 9 O LIG 1 -0.289 1.319 2.935 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -1.348 -0.603 2.873 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 2 11 ATOM 11 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 12 O LIG 1 5.197 -2.295 0.356 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 3.674 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.698 -3.328 -2.109 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 149 REMARK Name = DCSD000150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.153 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.109 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.019 A ENDROOT BRANCH 5 8 ATOM 8 S LIG 1 1.783 -1.126 4.426 0.00 0.00 +0.142 S ATOM 9 O LIG 1 1.508 0.266 4.809 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 3.118 -1.596 4.823 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 0.703 -2.074 4.735 0.00 0.00 -0.043 OA ENDBRANCH 5 8 BRANCH 6 12 ATOM 12 N LIG 1 -0.339 0.104 2.614 0.00 0.00 -0.127 N ATOM 13 H LIG 1 -0.349 0.132 3.612 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.040 0.563 2.071 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 150 REMARK Name = DCSD000151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 1.035 -1.761 0.00 0.00 +0.176 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.237 4.812 -3.116 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.104 3.847 -2.605 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.602 2.621 -2.166 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.234 2.362 -2.237 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.366 3.328 -2.748 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.868 4.553 -3.188 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 1.695 0.042 -1.985 0.00 0.00 -0.218 OA ATOM 9 H LIG 1 1.322 -0.796 -1.672 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 0.299 1.021 -0.273 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 -0.833 1.978 0.099 0.00 0.00 +0.092 C BRANCH 11 12 ATOM 12 N LIG 1 -1.124 1.902 1.510 0.00 0.00 -0.216 NA ATOM 13 H LIG 1 -0.290 2.146 2.052 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -2.204 2.812 1.882 0.00 0.00 +0.107 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 151 REMARK Name = DCSD000152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 3.998 -2.291 2.756 0.00 0.00 +0.034 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.198 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.118 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.384 0.127 2.649 0.00 0.00 +0.391 C ATOM 9 O LIG 1 -0.320 1.371 2.972 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.410 -0.605 2.908 0.00 0.00 -0.240 OA ENDBRANCH 6 8 BRANCH 5 11 ATOM 11 O LIG 1 1.760 -1.101 4.039 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 0.953 -0.667 4.356 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 152 REMARK Name = DCSD000153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.317 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.209 A ATOM 6 F LIG 1 -0.278 0.071 2.590 0.00 0.00 -0.198 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.060 -2.235 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.075 -2.201 -1.390 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.003 -2.777 0.587 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.759 -1.103 4.095 0.00 0.00 +0.083 N ATOM 12 O LIG 1 0.781 -0.583 4.684 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.703 -1.643 4.721 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 153 REMARK Name = DCSD000154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.933 -2.257 2.735 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.876 -2.266 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.894 -2.767 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.458 0.127 3.887 0.00 0.00 -0.283 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 154 REMARK Name = DCSD000155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.296 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.948 -2.267 2.711 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.872 -3.489 2.981 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.933 -1.568 3.045 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.749 -1.097 4.154 0.00 0.00 +0.394 C ATOM 11 O LIG 1 1.183 -2.093 4.735 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.274 -0.117 4.797 0.00 0.00 -0.240 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 C LIG 1 -0.390 0.129 2.640 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.328 1.374 2.959 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -1.417 -0.603 2.893 0.00 0.00 -0.240 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 155 REMARK Name = DCSD000156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.129 A ATOM 2 N LIG 1 0.936 -0.280 4.774 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 1.150 -0.565 6.117 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 2.087 -1.542 6.223 0.00 0.00 +0.161 A ATOM 5 C LIG 1 2.435 -1.966 7.586 0.00 0.00 +0.076 C ATOM 6 C LIG 1 2.505 -1.918 4.975 0.00 0.00 +0.133 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.733 -0.209 0.624 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.690 -0.230 2.018 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.952 -1.906 1.939 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.994 -1.884 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 6 13 ATOM 13 C LIG 1 3.537 -2.974 4.624 0.00 0.00 +0.392 C ATOM 14 O LIG 1 3.772 -3.161 3.393 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 4.084 -3.586 5.589 0.00 0.00 -0.240 OA ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 156 REMARK Name = DCSD000157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.638 0.942 -1.345 0.00 0.00 +0.121 C ATOM 2 C LIG 1 -1.365 -0.161 -0.606 0.00 0.00 +0.272 C ATOM 3 O LIG 1 -2.333 -0.769 -1.043 0.00 0.00 -0.266 OA ATOM 4 N LIG 1 -0.905 -0.556 0.876 0.00 0.00 -0.263 N ATOM 5 C LIG 1 0.192 -0.010 1.268 0.00 0.00 +0.263 C ATOM 6 C LIG 1 1.029 0.933 0.535 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.644 1.368 -0.674 0.00 0.00 -0.003 C ATOM 8 C LIG 1 1.532 2.301 -1.458 0.00 0.00 +0.032 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.545 2.091 -1.490 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -2.261 2.996 -1.605 0.00 0.00 -0.191 NA ENDBRANCH 1 9 BRANCH 5 11 ATOM 11 O LIG 1 0.704 -0.319 2.476 0.00 0.00 -0.267 OA ATOM 12 H LIG 1 1.543 0.147 2.640 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 4 13 ATOM 13 C LIG 1 -1.793 -1.497 1.589 0.00 0.00 +0.115 C BRANCH 13 14 ATOM 14 C LIG 1 -2.842 -0.716 2.362 0.00 0.00 +0.057 C BRANCH 14 15 ATOM 15 C LIG 1 -3.782 -1.618 3.152 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 O LIG 1 -4.735 -0.807 3.826 0.00 0.00 -0.356 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.645 -1.593 4.584 0.00 0.00 +0.115 C ATOM 18 C LIG 1 -6.923 -0.801 4.811 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -4.987 -1.995 5.896 0.00 0.00 +0.032 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 7 ENDMDL MODEL 157 REMARK Name = DCSD000158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.015 -0.717 -1.242 0.00 0.00 +0.111 C ATOM 2 CL LIG 1 0.119 -1.617 -2.715 0.00 0.00 -0.078 Cl ATOM 3 C LIG 1 1.216 -0.659 -0.412 0.00 0.00 +0.218 C ATOM 4 O LIG 1 2.252 -1.219 -0.762 0.00 0.00 -0.285 OA ATOM 5 C LIG 1 1.142 0.106 0.861 0.00 0.00 +0.111 C ATOM 6 CL LIG 1 2.600 0.146 1.794 0.00 0.00 -0.078 Cl ATOM 7 C LIG 1 0.015 0.717 1.242 0.00 0.00 +0.111 C ATOM 8 CL LIG 1 -0.118 1.617 2.715 0.00 0.00 -0.078 Cl ATOM 9 C LIG 1 -1.217 0.658 0.412 0.00 0.00 +0.218 C ATOM 10 O LIG 1 -2.251 1.219 0.762 0.00 0.00 -0.285 OA ATOM 11 C LIG 1 -1.143 -0.106 -0.861 0.00 0.00 +0.111 C ATOM 12 CL LIG 1 -2.600 -0.146 -1.795 0.00 0.00 -0.078 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 158 REMARK Name = DCSD000159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.198 0.286 -1.043 0.00 0.00 +0.175 C ATOM 2 O LIG 1 -0.414 0.428 0.011 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.571 -0.118 -1.622 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.555 0.779 -1.289 0.00 0.00 +0.062 A ATOM 5 C LIG 1 1.834 2.142 -1.191 0.00 0.00 +0.145 A ATOM 6 F LIG 1 0.866 3.013 -0.872 0.00 0.00 -0.204 F ATOM 7 C LIG 1 3.127 2.609 -1.426 0.00 0.00 +0.059 A ATOM 8 C LIG 1 4.142 1.712 -1.758 0.00 0.00 +0.142 A ATOM 9 F LIG 1 5.384 2.160 -1.984 0.00 0.00 -0.204 F ATOM 10 C LIG 1 3.864 0.348 -1.857 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -0.483 -0.438 -2.170 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -1.868 -0.930 -1.743 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.891 0.205 -1.675 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -2.953 0.948 -2.934 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -3.643 1.694 -2.850 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.654 1.528 -3.273 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.577 0.451 -3.411 0.00 0.00 +0.026 C ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 159 REMARK Name = DCSD000160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -1.186 1.243 1.935 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.148 0.599 4.139 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -1.649 -1.097 2.908 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 -2.493 -1.090 2.324 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.786 -1.530 3.830 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.047 C BRANCH 13 14 ATOM 14 C LIG 1 3.869 -3.727 -0.447 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 N LIG 1 5.004 -4.297 -1.122 0.00 0.00 -0.131 NA ATOM 16 H LIG 1 5.931 -4.018 -0.845 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.871 -5.104 -1.710 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 160 REMARK Name = DCSD000161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.902 -2.104 -1.565 0.00 0.00 +0.003 A ATOM 8 C LIG 1 4.844 -1.467 -0.926 0.00 0.00 +0.019 A ATOM 9 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.081 A ATOM 10 N LIG 1 4.221 -3.545 0.141 0.00 0.00 -0.244 NA ATOM 11 C LIG 1 5.259 -4.130 -0.498 0.00 0.00 +0.099 A ATOM 12 C LIG 1 6.120 -3.461 -1.352 0.00 0.00 +0.021 A ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -0.457 0.127 3.888 0.00 0.00 -0.283 OA ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 161 REMARK Name = DCSD000163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.874 1.001 1.693 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.840 0.944 2.697 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -2.694 -0.162 2.788 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -3.700 -0.209 3.881 0.00 0.00 +0.173 C ATOM 5 O LIG 1 -3.761 0.697 4.707 0.00 0.00 -0.291 OA ATOM 6 C LIG 1 -4.596 -1.422 3.987 0.00 0.00 +0.070 C ATOM 7 C LIG 1 -4.812 -2.093 2.640 0.00 0.00 +0.017 C ATOM 8 C LIG 1 -3.492 -2.434 1.932 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -2.587 -1.219 1.869 0.00 0.00 -0.016 A ATOM 10 C LIG 1 -1.604 -1.146 0.867 0.00 0.00 -0.004 A ATOM 11 C LIG 1 -0.754 -0.044 0.780 0.00 0.00 -0.000 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.838 -3.684 2.505 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -1.852 -3.571 3.485 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -1.254 -4.717 4.008 0.00 0.00 +0.068 A ATOM 15 CL LIG 1 -0.039 -4.512 5.221 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -1.643 -5.977 3.552 0.00 0.00 +0.068 A ATOM 17 CL LIG 1 -0.940 -7.434 4.162 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -2.628 -6.090 2.572 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -3.226 -4.944 2.048 0.00 0.00 -0.003 A ENDBRANCH 8 12 TORSDOF 1 ENDMDL MODEL 162 REMARK Name = DCSD000165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.660 0.783 1.264 0.00 0.00 +0.200 C ATOM 2 N LIG 1 -0.849 -0.546 0.984 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 -0.032 -0.762 0.012 0.00 0.00 +0.174 C ATOM 4 C LIG 1 0.741 0.441 -0.405 0.00 0.00 +0.194 C ATOM 5 N LIG 1 0.209 1.437 0.553 0.00 0.00 -0.204 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.145 -2.090 -0.612 0.00 0.00 +0.305 C ATOM 7 O LIG 1 0.496 -3.058 0.046 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 -0.123 -2.089 -1.956 0.00 0.00 -0.082 N ATOM 9 H LIG 1 -0.051 -2.918 -2.536 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -0.408 -1.217 -2.391 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 4 11 ATOM 11 N LIG 1 2.162 0.170 -0.259 0.00 0.00 -0.105 NA ATOM 12 H LIG 1 2.502 -0.737 -0.508 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.781 0.943 -0.113 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 163 REMARK Name = DCSD000166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.018 -0.546 1.611 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.011 -0.399 0.611 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.327 -1.069 0.576 0.00 0.00 +0.115 C ATOM 4 N LIG 1 1.887 -1.026 -0.787 0.00 0.00 -0.213 NA ATOM 5 H LIG 1 2.848 -1.365 -0.758 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.868 0.334 -1.348 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.428 0.838 -1.557 0.00 0.00 +0.051 C ATOM 8 C LIG 1 -0.404 0.496 -0.364 0.00 0.00 +0.006 A ATOM 9 S LIG 1 -1.952 1.139 -0.094 0.00 0.00 -0.091 S ATOM 10 C LIG 1 -2.126 0.233 1.351 0.00 0.00 +0.035 A ENDROOT TORSDOF 0 ENDMDL MODEL 164 REMARK Name = DCSD000167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.061 A ATOM 4 CL LIG 1 -2.001 5.883 -1.585 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.100 A ATOM 7 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 0.321 -0.524 0.160 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.011 A ENDROOT TORSDOF 0 ENDMDL MODEL 165 REMARK Name = DCSD000168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.063 3.140 -3.968 0.00 0.00 +0.121 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.292 2.828 -2.576 0.00 0.00 -0.188 N ATOM 3 H LIG 1 -2.140 3.185 -2.146 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.441 2.018 -1.834 0.00 0.00 +0.330 C ATOM 5 O LIG 1 0.577 1.498 -2.299 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 -0.847 1.841 -0.490 0.00 0.00 -0.206 N ATOM 7 C LIG 1 -0.051 1.024 0.400 0.00 0.00 +0.125 C ATOM 8 C LIG 1 -0.807 1.101 1.682 0.00 0.00 -0.023 C ATOM 9 C LIG 1 -0.290 0.369 2.872 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -1.908 1.857 1.589 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -1.971 2.357 0.194 0.00 0.00 +0.252 C ATOM 12 O LIG 1 -2.860 3.081 -0.226 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.945 2.211 2.588 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -2.571 3.482 3.328 0.00 0.00 +0.005 C ENDBRANCH 10 13 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.720 2.134 -4.910 0.00 0.00 +0.050 C BRANCH 15 17 ATOM 16 C LIG 1 -3.800 1.196 -3.852 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.221 2.080 -4.761 0.00 0.00 -0.020 A ATOM 18 C LIG 1 -4.028 2.917 -5.532 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -5.415 2.868 -5.394 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.995 1.983 -4.484 0.00 0.00 +0.125 A ATOM 21 C LIG 1 -5.187 1.147 -3.713 0.00 0.00 +0.020 A BRANCH 20 22 ATOM 22 S LIG 1 -7.731 1.921 -4.313 0.00 0.00 +0.093 S ATOM 23 O LIG 1 -8.098 0.611 -3.795 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -8.332 2.405 -5.548 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 N LIG 1 -7.979 3.084 -3.086 0.00 0.00 +0.039 NA ATOM 26 H LIG 1 -8.250 2.751 -2.153 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -8.412 3.978 -3.350 0.00 0.00 +0.000 HD ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 166 REMARK Name = DCSD000169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.371 -1.231 0.041 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.615 -0.748 1.218 0.00 0.00 +0.120 C ATOM 3 N LIG 1 -0.780 0.274 1.647 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.014 0.417 0.673 0.00 0.00 +0.094 C ATOM 5 C LIG 1 1.029 1.297 0.594 0.00 0.00 -0.003 C ATOM 6 C LIG 1 1.412 2.283 1.654 0.00 0.00 +0.033 C ATOM 7 C LIG 1 1.833 1.296 -0.637 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.576 0.443 -1.660 0.00 0.00 +0.035 C ATOM 9 C LIG 1 0.459 -0.504 -1.538 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.269 -0.495 -0.415 0.00 0.00 +0.079 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.424 0.508 -2.868 0.00 0.00 +0.144 A ATOM 12 N LIG 1 2.024 0.769 -4.117 0.00 0.00 -0.309 N ATOM 13 C LIG 1 0.654 1.040 -4.514 0.00 0.00 +0.132 C ATOM 14 C LIG 1 3.108 0.742 -4.970 0.00 0.00 +0.079 A ATOM 15 C LIG 1 4.219 0.448 -4.178 0.00 0.00 +0.099 A ATOM 16 C LIG 1 5.502 0.338 -4.701 0.00 0.00 +0.021 A ATOM 17 C LIG 1 5.613 0.542 -6.084 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.490 0.840 -6.885 0.00 0.00 +0.002 A ATOM 19 C LIG 1 3.201 0.948 -6.342 0.00 0.00 +0.019 A ATOM 20 N LIG 1 3.746 0.312 -2.889 0.00 0.00 -0.227 N ATOM 21 H LIG 1 4.319 0.096 -2.077 0.00 0.00 +0.000 HD ENDBRANCH 8 11 BRANCH 1 22 ATOM 22 C LIG 1 -1.986 -2.279 -0.769 0.00 0.00 +0.134 C BRANCH 22 26 ATOM 23 C LIG 1 0.908 -5.356 -1.510 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.331 -4.670 -2.578 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -0.610 -3.669 -2.337 0.00 0.00 -0.002 A ATOM 26 C LIG 1 -0.975 -3.355 -1.028 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.398 -4.041 0.041 0.00 0.00 -0.002 A ATOM 28 C LIG 1 0.543 -5.042 -0.200 0.00 0.00 -0.000 A BRANCH 23 31 ATOM 29 C LIG 1 2.540 -8.710 -1.544 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.616 -7.689 -1.317 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.884 -6.394 -1.759 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.077 -6.119 -2.429 0.00 0.00 +0.076 A ATOM 33 C LIG 1 4.001 -7.139 -2.656 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.732 -8.434 -2.213 0.00 0.00 +0.000 A BRANCH 32 35 ATOM 35 C LIG 1 3.397 -4.779 -2.908 0.00 0.00 +0.341 C ATOM 36 O LIG 1 3.497 -3.785 -2.180 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 3.574 -4.763 -4.263 0.00 0.00 -0.441 OA ATOM 38 C LIG 1 3.896 -3.499 -4.855 0.00 0.00 +0.256 C ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 23 31 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.727 -1.261 2.059 0.00 0.00 +0.064 C BRANCH 39 40 ATOM 40 C LIG 1 -4.018 -0.488 1.801 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -5.167 -0.955 2.683 0.00 0.00 +0.001 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 8 ENDMDL MODEL 167 REMARK Name = DCSD000170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.069 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.144 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.226 A ATOM 6 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.198 NA ATOM 8 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.174 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 10 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.891 0.571 -0.655 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 168 REMARK Name = DCSD000171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -0.402 0.141 2.651 0.00 0.00 +0.032 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.774 -1.107 4.088 0.00 0.00 -0.128 N ATOM 9 H LIG 1 0.978 -0.738 4.566 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.505 -1.579 4.577 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 12 O LIG 1 5.197 -2.294 0.356 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 3.675 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.698 -3.327 -2.109 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 169 REMARK Name = DCSD000172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 CL LIG 1 4.238 -2.329 -0.265 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.103 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.056 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.146 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.115 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 3.912 -2.247 2.760 0.00 0.00 -0.127 N ATOM 9 H LIG 1 4.710 -2.617 2.286 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.871 -2.201 3.756 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 7 11 ATOM 11 C LIG 1 -0.280 0.161 -0.216 0.00 0.00 +0.391 C ATOM 12 O LIG 1 -1.269 0.687 0.418 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -0.200 0.159 -1.500 0.00 0.00 -0.240 OA ENDBRANCH 7 11 BRANCH 6 14 ATOM 14 O LIG 1 -0.281 0.071 2.631 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.041 -0.794 3.473 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -2.465 -0.286 3.545 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 4 ENDMDL MODEL 170 REMARK Name = DCSD000173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.786 -2.803 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 171 REMARK Name = DCSD000174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.254 -3.005 -3.417 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -2.298 -2.652 -2.562 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.566 -2.389 -3.081 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -3.789 -2.478 -4.455 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.745 -2.831 -5.310 0.00 0.00 +0.089 A ATOM 6 C LIG 1 -1.477 -3.094 -4.791 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.970 -2.919 -6.699 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -3.871 -2.682 -7.063 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -2.203 -3.125 -7.306 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 -2.059 -2.556 -1.087 0.00 0.00 +0.197 C BRANCH 10 11 ATOM 11 S LIG 1 -1.127 -1.073 -0.784 0.00 0.00 +0.062 S ATOM 12 O LIG 1 -1.982 0.051 -1.116 0.00 0.00 -0.156 OA ATOM 13 O LIG 1 0.171 -1.226 -1.410 0.00 0.00 -0.156 OA BRANCH 11 14 ATOM 14 N LIG 1 -0.964 -1.146 0.913 0.00 0.00 -0.080 NA ATOM 15 H LIG 1 -1.700 -0.695 1.472 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.407 -2.364 1.530 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 172 REMARK Name = DCSD000176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 2.274 2.452 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -1.742 1.539 1.214 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -1.121 2.182 -0.181 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -0.025 1.372 -0.966 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.222 -0.254 -1.085 0.00 0.00 +0.012 C ATOM 6 C LIG 1 1.094 -1.085 -1.420 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.381 -0.634 -0.525 0.00 0.00 -0.047 C ATOM 8 C LIG 1 2.336 0.716 -0.113 0.00 0.00 +0.021 C ATOM 9 C LIG 1 2.947 -1.549 0.229 0.00 0.00 -0.002 C ATOM 10 C LIG 1 2.741 -2.945 0.502 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.972 -3.415 1.636 0.00 0.00 -0.218 OA ATOM 12 C LIG 1 1.619 -3.395 -0.264 0.00 0.00 +0.038 C ATOM 13 C LIG 1 0.929 -2.544 -1.099 0.00 0.00 +0.006 C ATOM 14 C LIG 1 1.484 -0.887 -2.920 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.814 -0.634 0.205 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.290 1.555 -0.327 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -2.362 2.349 -0.963 0.00 0.00 -0.002 C ATOM 18 C LIG 1 -3.538 2.182 -0.306 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -3.250 1.791 1.023 0.00 0.00 +0.152 C ATOM 20 O LIG 1 -4.120 1.267 1.755 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 -1.425 0.113 1.154 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 173 REMARK Name = DCSD000177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.354 2.808 1.956 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -0.626 1.624 1.812 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -1.571 1.779 0.472 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -1.274 0.849 -0.762 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.888 -0.711 -0.456 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.140 -1.446 -1.631 0.00 0.00 +0.029 C ATOM 7 C LIG 1 1.084 -0.603 -2.256 0.00 0.00 -0.046 C ATOM 8 C LIG 1 0.903 0.792 -2.178 0.00 0.00 +0.021 C ATOM 9 C LIG 1 2.272 -1.154 -2.256 0.00 0.00 +0.029 C ATOM 10 C LIG 1 2.831 -2.427 -1.830 0.00 0.00 +0.172 C ATOM 11 O LIG 1 3.998 -2.762 -1.920 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 1.755 -3.225 -1.279 0.00 0.00 +0.069 C ATOM 13 C LIG 1 0.467 -2.748 -1.216 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -0.098 -0.659 0.778 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -0.136 1.383 -1.534 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -2.900 1.519 1.048 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -2.960 1.459 2.399 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -1.649 1.587 2.972 0.00 0.00 +0.149 C ATOM 19 O LIG 1 -1.444 1.616 4.172 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 0.019 0.319 1.708 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 174 REMARK Name = DCSD000178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.204 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.002 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 175 REMARK Name = DCSD000179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.279 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 -6.037 2.886 -1.450 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 -6.415 3.742 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 9 13 ATOM 13 C LIG 1 -2.074 5.659 -1.544 0.00 0.00 +0.094 C ATOM 14 BR LIG 1 -1.115 5.651 -3.235 0.00 0.00 -0.076 Br ENDBRANCH 9 13 TORSDOF 2 ENDMDL MODEL 176 REMARK Name = DCSD000180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 2 O LIG 1 2.768 -1.394 4.781 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.255 0.537 5.283 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.903 0.838 6.000 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -1.801 -0.176 6.331 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -3.231 0.196 7.214 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -1.542 -1.491 5.946 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -0.384 -1.792 5.229 0.00 0.00 +0.004 A ENDBRANCH 1 3 BRANCH 1 13 ATOM 10 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.700 -0.727 0.554 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.657 -0.748 1.948 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 14 C LIG 1 2.985 -1.389 2.010 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.028 -1.368 0.616 0.00 0.00 +0.000 A ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 177 REMARK Name = DCSD000181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.007 C ATOM 9 C LIG 1 4.042 -2.615 -1.389 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 C LIG 1 5.271 -3.251 -2.057 0.00 0.00 +0.388 C ATOM 11 O LIG 1 5.160 -3.578 -3.272 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 6.269 -3.374 -1.287 0.00 0.00 -0.240 OA ENDBRANCH 9 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 178 REMARK Name = DCSD000182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.100 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.295 0.846 1.078 0.00 0.00 -0.304 N ATOM 8 C LIG 1 3.501 1.227 1.786 0.00 0.00 +0.112 C ATOM 9 C LIG 1 2.027 1.427 -0.223 0.00 0.00 +0.112 C ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 179 REMARK Name = DCSD000183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.068 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 9 C LIG 1 4.041 -2.616 -1.389 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 C LIG 1 5.269 -3.252 -2.057 0.00 0.00 +0.388 C ATOM 11 O LIG 1 5.158 -3.580 -3.271 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 6.268 -3.376 -1.287 0.00 0.00 -0.240 OA ENDBRANCH 9 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 180 REMARK Name = DCSD000184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.677 2.803 -0.222 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.449 2.200 0.060 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.380 0.826 -0.035 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.653 -0.168 0.163 0.00 0.00 +0.058 C ATOM 5 C LIG 1 -1.946 -0.112 0.518 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -2.700 -1.359 0.620 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -2.103 -2.540 0.360 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -0.698 -2.599 -0.026 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.008 -1.451 -0.118 0.00 0.00 +0.084 C ATOM 10 N LIG 1 1.216 -1.365 -0.443 0.00 0.00 -0.245 NA ATOM 11 C LIG 1 1.491 0.037 -0.401 0.00 0.00 +0.081 A ATOM 12 C LIG 1 2.708 0.637 -0.681 0.00 0.00 +0.019 A ATOM 13 C LIG 1 2.794 2.030 -0.589 0.00 0.00 +0.002 A ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 -2.670 1.014 0.808 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 -3.580 0.780 1.036 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 1 ENDMDL MODEL 181 REMARK Name = DCSD000185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.178 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 O LIG 1 1.770 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 2.868 -1.731 4.698 0.00 0.00 +0.253 C ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.294 0.080 2.602 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -0.922 0.447 1.960 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 182 REMARK Name = DCSD000186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.787 -2.802 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 183 REMARK Name = DCSD000187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 2 O LIG 1 2.768 -1.394 4.781 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.700 -0.727 0.554 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.657 -0.748 1.948 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.985 -1.389 2.010 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.028 -1.368 0.616 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 10 C LIG 1 0.255 0.537 5.283 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.903 0.838 6.000 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -1.801 -0.176 6.331 0.00 0.00 +0.196 A ATOM 13 C LIG 1 -1.542 -1.491 5.946 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -0.384 -1.792 5.229 0.00 0.00 +0.006 A BRANCH 12 15 ATOM 15 O LIG 1 -2.931 0.118 7.031 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 -3.451 -0.687 7.184 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 184 REMARK Name = DCSD000188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.149 -2.168 4.784 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.105 -2.190 6.178 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.666 -1.143 6.910 0.00 0.00 +0.030 A ATOM 5 I LIG 1 1.601 -1.175 8.986 0.00 0.00 -0.043 I ATOM 6 C LIG 1 2.272 -0.076 6.247 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.316 -0.054 4.854 0.00 0.00 +0.000 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 185 REMARK Name = DCSD000189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.041 -2.616 -1.390 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.269 -3.252 -2.058 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.157 -3.580 -3.272 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.267 -3.376 -1.288 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 186 REMARK Name = DCSD000190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.286 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.406 0.139 2.646 0.00 0.00 +0.037 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.202 -1.391 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.003 -2.778 0.585 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.777 -1.111 4.097 0.00 0.00 +0.081 N ATOM 12 O LIG 1 1.237 -2.086 4.672 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.297 -0.164 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 187 REMARK Name = DCSD000191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.010 S ATOM 8 O LIG 1 -0.704 -0.383 4.112 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -0.097 1.923 3.059 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.044 -2.232 -0.094 0.00 0.00 +0.234 C ATOM 12 O LIG 1 4.990 -2.772 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 188 REMARK Name = DCSD000192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.134 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.061 S ATOM 3 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.038 -0.158 2.752 0.00 0.00 +0.053 C ATOM 6 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.046 0.278 -0.202 0.00 0.00 +0.242 C ATOM 8 O LIG 1 0.486 0.357 -1.370 0.00 0.00 -0.282 OA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 189 REMARK Name = DCSD000193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.146 2.653 -1.441 0.00 0.00 +0.334 C ATOM 2 O LIG 1 2.032 3.626 -2.180 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.212 1.227 -1.967 0.00 0.00 +0.190 C ATOM 4 C LIG 1 1.057 0.406 -1.416 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 2.213 1.186 -3.407 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 2.665 1.926 -3.917 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.949 0.333 -3.872 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.455 OA BRANCH 8 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.136 C ATOM 10 C LIG 1 3.331 4.836 -0.029 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.244 3.854 2.011 0.00 0.00 +0.044 C ATOM 12 C LIG 1 0.824 4.654 0.100 0.00 0.00 +0.044 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 190 REMARK Name = DCSD000194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.335 0.099 2.640 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.355 0.070 3.894 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 191 REMARK Name = DCSD000195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.092 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.050 -2.230 -0.128 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.977 -3.469 -0.467 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.067 -1.492 -0.404 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.960 -2.275 2.788 0.00 0.00 +0.388 C ATOM 11 O LIG 1 4.958 -1.548 3.148 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.866 -3.523 3.084 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.335 0.099 2.641 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 192 REMARK Name = DCSD000196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.086 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.291 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.335 0.099 2.639 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.355 0.070 3.893 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.971 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 4.012 -2.209 -0.119 0.00 0.00 +0.101 C ATOM 11 N LIG 1 4.895 -2.678 -0.708 0.00 0.00 -0.191 NA ENDBRANCH 1 10 BRANCH 2 12 ATOM 12 C LIG 1 3.924 -2.254 2.776 0.00 0.00 +0.101 C ATOM 13 N LIG 1 4.770 -2.742 3.403 0.00 0.00 -0.191 NA ENDBRANCH 2 12 TORSDOF 3 ENDMDL MODEL 193 REMARK Name = DCSD000197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.791 -1.695 4.843 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.747 -1.716 6.237 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.669 -1.143 6.910 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.633 -0.548 6.189 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.676 -0.527 4.795 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.623 -1.165 8.363 0.00 0.00 +0.196 C ATOM 14 O LIG 1 2.121 -0.237 9.018 0.00 0.00 -0.287 OA BRANCH 13 15 ATOM 15 C LIG 1 0.990 -2.281 9.128 0.00 0.00 +0.039 A ATOM 16 C LIG 1 0.413 -3.354 8.447 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -0.178 -4.396 9.162 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.194 -4.365 10.556 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.383 -3.292 11.236 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.975 -2.251 10.522 0.00 0.00 +0.003 A ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 194 REMARK Name = DCSD000198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.087 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -0.698 -0.394 4.109 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -1.734 0.245 1.903 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -0.029 1.835 3.003 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 0.239 2.135 3.949 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.470 2.574 2.442 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 N LIG 1 4.012 -2.211 -0.072 0.00 0.00 -0.130 N ATOM 14 H LIG 1 4.013 -2.179 -1.082 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 N LIG 1 4.902 -3.043 0.564 0.00 0.00 +0.004 NA ATOM 16 H LIG 1 4.754 -3.994 0.229 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 5.844 -2.786 0.273 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 195 REMARK Name = DCSD000199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 2 O4* LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 4 C3* LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 5 C2* LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C ENDROOT BRANCH 1 13 ATOM 6 C LIG 1 3.573 -1.615 2.782 0.00 0.00 +0.201 A ATOM 7 N LIG 1 4.309 -1.014 3.797 0.00 0.00 -0.211 NA ATOM 8 C LIG 1 3.917 0.121 4.283 0.00 0.00 +0.161 A ATOM 9 CL LIG 1 4.754 0.919 5.517 0.00 0.00 -0.060 Cl ATOM 10 C LIG 1 2.700 0.726 3.733 0.00 0.00 +0.145 A ATOM 11 N LIG 1 2.138 1.843 4.068 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 0.955 1.902 3.159 0.00 0.00 +0.182 C ATOM 13 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 14 C LIG 1 2.006 0.001 2.664 0.00 0.00 +0.169 A ATOM 15 N LIG 1 2.480 -1.188 2.207 0.00 0.00 -0.205 NA ENDBRANCH 1 13 BRANCH 4 16 ATOM 16 O3* LIG 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O2* LIG 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C5* LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* LIG 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* LIG 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 5 ENDMDL MODEL 196 REMARK Name = DCSD000200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.007 1.142 3.509 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.079 -0.749 3.457 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.324 0.678 1.842 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 12 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 197 REMARK Name = DCSD000201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.008 1.141 3.510 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.077 -0.752 3.458 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.326 0.675 1.844 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 4.025 -2.219 -0.082 0.00 0.00 +0.100 C ATOM 12 N LIG 1 4.922 -2.697 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 198 REMARK Name = DCSD000202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.246 1.671 0.722 0.00 0.00 +0.258 C ATOM 2 O LIG 1 -5.468 1.782 0.661 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -3.558 0.879 1.630 0.00 0.00 -0.196 N ATOM 4 H LIG 1 -2.543 0.866 1.587 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.300 2.399 -0.199 0.00 0.00 +0.161 C BRANCH 5 6 ATOM 6 N LIG 1 -3.949 2.617 -1.500 0.00 0.00 -0.257 NA BRANCH 6 7 ATOM 7 C LIG 1 -3.885 1.401 -2.305 0.00 0.00 +0.100 C BRANCH 7 11 ATOM 8 C LIG 1 -6.917 1.322 -5.340 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -7.149 1.993 -4.140 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -6.163 2.019 -3.153 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -4.946 1.373 -3.367 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -4.714 0.702 -4.568 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -5.700 0.676 -5.554 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.317 3.733 -2.198 0.00 0.00 +0.100 C BRANCH 14 15 ATOM 15 C LIG 1 -3.767 5.060 -1.659 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -5.045 5.194 -1.117 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -5.465 6.427 -0.617 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -4.605 7.525 -0.658 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.327 7.391 -1.200 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.908 6.158 -1.700 0.00 0.00 -0.003 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 21 ATOM 21 C LIG 1 -4.214 0.073 2.634 0.00 0.00 +0.184 C BRANCH 21 22 ATOM 22 C LIG 1 -4.500 -1.308 2.077 0.00 0.00 +0.195 C ATOM 23 O LIG 1 -3.793 -1.827 1.216 0.00 0.00 -0.289 OA BRANCH 22 24 ATOM 24 C LIG 1 -5.681 -2.057 2.597 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -6.114 -1.857 3.908 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -7.217 -2.559 4.393 0.00 0.00 +0.096 A ATOM 27 C LIG 1 -7.887 -3.462 3.568 0.00 0.00 +0.200 A ATOM 28 C LIG 1 -7.455 -3.663 2.257 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -6.352 -2.960 1.772 0.00 0.00 +0.006 A BRANCH 26 30 ATOM 30 C LIG 1 -7.652 -2.336 5.765 0.00 0.00 +0.287 C ATOM 31 O LIG 1 -7.192 -3.005 6.706 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -8.590 -1.334 5.990 0.00 0.00 -0.084 N ATOM 33 H LIG 1 -8.932 -1.130 6.924 0.00 0.00 +0.000 HD ATOM 34 H LIG 1 -8.938 -0.794 5.205 0.00 0.00 +0.000 HD ENDBRANCH 26 30 BRANCH 27 35 ATOM 35 O LIG 1 -8.968 -4.157 4.022 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -9.312 -4.735 3.324 0.00 0.00 +0.000 HD ENDBRANCH 27 35 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 11 ENDMDL MODEL 199 REMARK Name = DCSD000203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.268 0.127 1.749 0.00 0.00 +0.024 C ATOM 2 C LIG 1 0.549 -0.022 0.707 0.00 0.00 +0.101 C ATOM 3 N LIG 1 1.901 -0.180 0.618 0.00 0.00 -0.219 NA ATOM 4 C LIG 1 2.105 -0.275 -0.669 0.00 0.00 +0.200 C ATOM 5 N LIG 1 0.990 -0.194 -1.495 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 0.012 -0.036 -0.651 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.447 0.113 -0.954 0.00 0.00 +0.058 C ATOM 8 C LIG 1 -2.241 0.270 0.318 0.00 0.00 +0.146 C ATOM 9 C LIG 1 -1.692 0.276 1.546 0.00 0.00 +0.039 C ENDROOT BRANCH 4 10 ATOM 10 S LIG 1 3.697 -0.492 -1.337 0.00 0.00 -0.009 S ATOM 11 H LIG 1 4.364 -0.503 -0.176 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 12 ATOM 12 O LIG 1 -3.606 0.413 0.167 0.00 0.00 -0.424 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.908 1.555 -0.603 0.00 0.00 +0.509 C ATOM 14 F LIG 1 -5.201 1.869 -0.339 0.00 0.00 -0.155 F ATOM 15 F LIG 1 -3.841 1.242 -1.920 0.00 0.00 -0.155 F ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 3 ENDMDL MODEL 200 REMARK Name = DCSD000204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 -1.768 2.148 0.00 0.00 +0.267 C ATOM 2 O LIG 1 0.944 -2.467 1.259 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 -0.073 -2.207 3.328 0.00 0.00 -0.125 N ATOM 4 H LIG 1 -0.155 -3.182 3.591 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.500 -1.155 4.105 0.00 0.00 +0.346 C ATOM 6 O LIG 1 -1.030 -1.225 5.206 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 -0.212 0.013 3.398 0.00 0.00 -0.181 N ATOM 8 H LIG 1 -0.424 0.943 3.744 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.420 -0.239 2.119 0.00 0.00 +0.150 C ATOM 10 C LIG 1 1.824 0.350 2.073 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -0.452 0.242 0.968 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 201 REMARK Name = DCSD000205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.647 -0.672 4.089 0.00 0.00 +0.308 C ATOM 2 C LIG 1 -1.439 0.156 4.082 0.00 0.00 +0.384 C ATOM 3 O LIG 1 -0.837 0.033 2.859 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.263 C ATOM 5 O LIG 1 -1.037 0.834 5.011 0.00 0.00 -0.241 OA ATOM 6 C LIG 1 -2.729 -1.243 2.888 0.00 0.00 +0.261 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.032 -0.079 0.780 0.00 0.00 +0.195 C ATOM 8 O LIG 1 -2.530 -0.973 -0.219 0.00 0.00 -0.330 OA ATOM 9 C LIG 1 -2.288 -0.298 -1.464 0.00 0.00 +0.188 C ATOM 10 O LIG 1 -1.410 0.819 -1.246 0.00 0.00 -0.332 OA ATOM 11 C LIG 1 -1.629 -1.276 -2.428 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -3.608 0.223 -2.020 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -0.898 0.623 0.073 0.00 0.00 +0.178 C ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 O LIG 1 -3.485 -0.808 5.148 0.00 0.00 -0.276 OA ATOM 15 H LIG 1 -3.184 -0.275 5.902 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 6 16 ATOM 16 O LIG 1 -3.691 -2.117 2.477 0.00 0.00 -0.284 OA ATOM 17 H LIG 1 -4.331 -2.282 3.184 0.00 0.00 +0.000 HD ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 202 REMARK Name = DCSD000206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.405 0.366 -1.293 0.00 0.00 +0.016 C ATOM 2 C LIG 1 -0.720 0.666 -0.649 0.00 0.00 +0.100 C ATOM 3 N LIG 1 -1.815 1.399 -1.006 0.00 0.00 -0.223 NA ATOM 4 C LIG 1 -2.575 1.327 0.050 0.00 0.00 +0.199 C ATOM 5 N LIG 1 -2.095 0.594 1.127 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.938 0.176 0.701 0.00 0.00 +0.100 C ATOM 7 C LIG 1 0.053 -0.673 1.423 0.00 0.00 +0.016 C ATOM 8 C LIG 1 1.290 -0.944 0.581 0.00 0.00 -0.024 C ATOM 9 C LIG 1 2.294 -1.818 1.289 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.447 -0.450 -0.673 0.00 0.00 -0.024 C ATOM 11 C LIG 1 2.656 -0.644 -1.548 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 203 REMARK Name = DCSD000207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.352 0.457 -0.922 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.201 -0.549 -1.163 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.938 -1.468 0.190 0.00 0.00 +0.011 C ATOM 4 C LIG 1 0.667 -1.172 1.070 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.729 -0.840 0.292 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -1.870 -0.102 1.147 0.00 0.00 -0.007 C ATOM 7 C LIG 1 -1.332 1.232 2.057 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -1.689 2.470 1.311 0.00 0.00 +0.029 C ATOM 9 C LIG 1 -2.589 2.875 0.273 0.00 0.00 +0.152 C ATOM 10 O LIG 1 -2.296 3.820 -0.489 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 -3.232 1.706 -0.227 0.00 0.00 +0.033 C ATOM 12 C LIG 1 0.085 1.010 2.292 0.00 0.00 -0.004 C ATOM 13 C LIG 1 -2.909 0.446 0.213 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -2.509 -1.136 2.137 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -0.304 -0.060 -0.879 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.906 0.002 1.915 0.00 0.00 -0.005 C ATOM 17 C LIG 1 1.898 -2.815 -0.415 0.00 0.00 -0.002 C ATOM 18 C LIG 1 2.287 -2.924 -1.710 0.00 0.00 +0.033 C ATOM 19 C LIG 1 2.573 -1.627 -2.199 0.00 0.00 +0.152 C ATOM 20 O LIG 1 2.642 -1.389 -3.426 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 0.909 0.066 -1.467 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 204 REMARK Name = DCSD000208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.081 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.756 -1.100 4.085 0.00 0.00 -0.128 N ATOM 11 H LIG 1 2.527 -1.487 4.591 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.002 -0.644 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.286 0.164 -0.200 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.222 0.170 -1.486 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -1.271 0.686 0.446 0.00 0.00 -0.241 OA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 205 REMARK Name = DCSD000209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 5.310 -2.789 4.344 0.00 0.00 +0.076 S ATOM 2 O LIG 1 6.246 -2.594 5.445 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 4.778 -4.128 4.115 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 6.099 -2.268 2.871 0.00 0.00 +0.123 A ATOM 5 C LIG 1 5.454 -2.353 1.637 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.064 -2.890 1.522 0.00 0.00 +0.032 C ATOM 7 C LIG 1 6.106 -1.933 0.478 0.00 0.00 -0.002 A ATOM 8 C LIG 1 7.404 -1.427 0.553 0.00 0.00 +0.018 A ATOM 9 C LIG 1 8.049 -1.341 1.787 0.00 0.00 +0.090 A ATOM 10 C LIG 1 7.396 -1.762 2.946 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 N LIG 1 9.361 -0.831 1.863 0.00 0.00 -0.128 N ATOM 12 H LIG 1 9.830 -0.819 2.746 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 9.836 -0.578 1.019 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 N LIG 1 3.980 -1.684 4.516 0.00 0.00 -0.191 N BRANCH 14 18 ATOM 15 C LIG 1 5.015 2.414 4.843 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.651 1.883 3.605 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.310 0.535 3.498 0.00 0.00 +0.016 A ATOM 18 C LIG 1 4.334 -0.283 4.628 0.00 0.00 +0.069 A ATOM 19 C LIG 1 4.699 0.248 5.865 0.00 0.00 +0.016 A ATOM 20 C LIG 1 5.039 1.597 5.972 0.00 0.00 +0.001 A ENDBRANCH 14 18 BRANCH 14 21 ATOM 21 C LIG 1 2.822 -2.136 5.332 0.00 0.00 +0.116 C ATOM 22 C LIG 1 1.589 -1.373 4.984 0.00 0.00 +0.025 C ENDBRANCH 14 21 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 206 REMARK Name = DCSD000210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.186 1.093 0.110 0.00 0.00 +0.004 C ATOM 2 C LIG 1 1.637 1.248 0.240 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.972 -0.168 0.541 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.905 -1.206 -0.731 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.137 -2.383 -0.656 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -1.631 -2.067 -0.039 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -1.871 -3.238 0.942 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -2.887 -3.532 1.547 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -0.633 -3.952 1.087 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.504 -0.829 0.722 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.706 -2.025 -1.147 0.00 0.00 +0.007 C ATOM 12 C LIG 1 0.307 -3.453 0.252 0.00 0.00 +0.004 C ATOM 13 C LIG 1 0.626 -0.359 -1.904 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.692 0.980 -2.109 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -0.425 -0.051 0.977 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.105 1.924 -1.143 0.00 0.00 -0.042 C ATOM 17 C LIG 1 0.532 3.101 -1.065 0.00 0.00 +0.029 C ATOM 18 C LIG 1 0.212 4.047 -0.008 0.00 0.00 +0.172 C ATOM 19 O LIG 1 -0.345 5.121 -0.153 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 0.673 3.489 1.245 0.00 0.00 +0.069 C ATOM 21 C LIG 1 1.291 2.260 1.294 0.00 0.00 +0.011 C ENDROOT TORSDOF 0 ENDMDL MODEL 207 REMARK Name = DCSD000211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.802 -0.725 0.925 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.768 -0.431 1.894 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -3.882 -1.142 2.282 0.00 0.00 -0.244 N ATOM 4 H LIG 1 -4.166 -2.030 1.891 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -4.547 -0.472 3.274 0.00 0.00 +0.099 A ATOM 6 C LIG 1 -3.859 0.690 3.536 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -2.730 0.729 2.669 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -1.677 1.644 2.470 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -0.704 1.364 1.504 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 0.714 2.586 1.229 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -0.767 0.198 0.745 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 208 REMARK Name = DCSD000212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.167 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 7 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 209 REMARK Name = DCSD000213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.573 -0.528 -2.105 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.510 -1.752 -2.729 0.00 0.00 +0.188 A ATOM 3 O LIG 1 0.025 -2.696 -1.880 0.00 0.00 -0.444 OA ATOM 4 C LIG 1 -0.223 -2.068 -0.701 0.00 0.00 +0.179 A ATOM 5 BR LIG 1 -0.917 -2.928 0.839 0.00 0.00 -0.008 Br ATOM 6 C LIG 1 0.097 -0.733 -0.788 0.00 0.00 +0.048 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.854 -2.156 -4.049 0.00 0.00 +0.271 C ATOM 8 O LIG 1 1.310 -1.387 -4.926 0.00 0.00 -0.280 OA ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 210 REMARK Name = DCSD000214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.568 0.222 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.964 -2.276 2.779 0.00 0.00 +0.391 C ATOM 9 O LIG 1 4.953 -2.802 2.146 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.885 -2.273 4.064 0.00 0.00 -0.240 OA ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 O LIG 1 3.965 -2.188 -0.068 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.925 -2.119 -1.492 0.00 0.00 +0.253 C ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 211 REMARK Name = DCSD000215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.726 -0.775 0.233 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.093 -1.004 1.562 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.018 -1.998 1.823 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.579 -2.449 3.109 0.00 0.00 +0.236 C ATOM 5 O LIG 1 3.484 -3.508 2.705 0.00 0.00 -0.440 OA ATOM 6 C LIG 1 3.495 -3.703 1.349 0.00 0.00 +0.341 C ATOM 7 O LIG 1 4.153 -4.517 0.733 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 2.560 -2.738 0.792 0.00 0.00 +0.075 A ATOM 9 C LIG 1 2.218 -2.536 -0.532 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.285 -1.536 -0.808 0.00 0.00 +0.011 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.229 0.245 -0.073 0.00 0.00 +0.100 C ATOM 12 N LIG 1 -1.004 1.072 -0.321 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 212 REMARK Name = DCSD000216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.094 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.062 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.084 0.155 -0.363 0.00 0.00 +0.028 C ATOM 8 C LIG 1 -0.892 1.449 -0.269 0.00 0.00 +0.005 C ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.081 C BRANCH 9 10 ATOM 10 C LIG 1 0.400 -1.313 5.913 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 O LIG 1 -1.013 -1.226 5.773 0.00 0.00 -0.220 OA ATOM 12 H LIG 1 -1.336 -0.702 6.524 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 213 REMARK Name = DCSD000217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.181 0.992 -0.233 0.00 0.00 +0.138 C ATOM 2 N LIG 1 -1.681 -0.157 0.079 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 -0.854 -1.196 0.442 0.00 0.00 +0.372 C ATOM 4 O LIG 1 -1.304 -2.299 0.757 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 0.526 -0.986 0.446 0.00 0.00 -0.150 N ATOM 6 H LIG 1 1.106 -1.780 0.702 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.184 0.183 0.111 0.00 0.00 +0.312 C ATOM 8 O LIG 1 2.408 0.292 0.075 0.00 0.00 -0.263 OA ATOM 9 C LIG 1 0.275 1.322 -0.235 0.00 0.00 +0.217 C ATOM 10 F LIG 1 0.510 2.374 0.600 0.00 0.00 -0.197 F ENDROOT TORSDOF 0 ENDMDL MODEL 214 REMARK Name = DCSD000218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.750 1.214 0.710 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.342 1.381 -0.678 0.00 0.00 +0.196 A ATOM 3 C LIG 1 0.306 0.698 -1.192 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -0.401 -0.211 -0.346 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.025 -0.413 1.063 0.00 0.00 +0.081 A ATOM 6 N LIG 1 -0.725 -1.260 1.756 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -1.733 -1.750 0.783 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -1.440 -1.031 -0.498 0.00 0.00 +0.001 C ATOM 9 C LIG 1 1.128 0.377 1.556 0.00 0.00 +0.022 A ENDROOT BRANCH 2 10 ATOM 10 O LIG 1 2.092 2.280 -1.399 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 1.763 2.336 -2.303 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 8 12 ATOM 12 C LIG 1 -2.264 -1.276 -1.710 0.00 0.00 +0.059 C BRANCH 12 13 ATOM 13 CA LIG 1 -2.187 -2.725 -2.213 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 -3.069 -2.927 -3.342 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 -2.892 -3.696 -3.961 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 -3.941 -2.432 -3.367 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -0.759 -3.174 -2.576 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 -0.339 -4.166 -1.912 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -0.177 -2.518 -3.484 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 5 ENDMDL MODEL 215 REMARK Name = DCSD000219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.190 -2.263 -0.271 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.491 -1.628 -0.148 0.00 0.00 +0.140 A ATOM 3 C LIG 1 1.658 -0.307 0.019 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.444 0.508 0.077 0.00 0.00 +0.104 A ATOM 5 N LIG 1 0.282 1.778 0.227 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -1.102 1.946 0.201 0.00 0.00 +0.200 C ATOM 7 S LIG 1 -1.851 3.449 0.360 0.00 0.00 -0.009 S ATOM 8 N LIG 1 -1.807 0.756 0.031 0.00 0.00 -0.219 NA ATOM 9 C LIG 1 -0.887 -0.142 -0.048 0.00 0.00 +0.101 A ATOM 10 C LIG 1 -0.970 -1.592 -0.228 0.00 0.00 +0.024 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 2.552 -2.505 -0.219 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.797 -1.860 -0.097 0.00 0.00 +0.253 C ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 216 REMARK Name = DCSD000220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.235 -0.934 0.437 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.088 -1.012 0.250 0.00 0.00 +0.082 C ATOM 3 N LIG 1 0.906 -2.101 0.406 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 2.085 -1.647 0.104 0.00 0.00 +0.099 C ATOM 5 C LIG 1 2.163 -0.234 -0.277 0.00 0.00 +0.022 C ATOM 6 C LIG 1 0.882 0.121 -0.171 0.00 0.00 +0.022 C ATOM 7 C LIG 1 0.234 1.449 -0.416 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.262 1.425 -0.174 0.00 0.00 +0.139 C ATOM 9 C LIG 1 -1.924 0.321 0.218 0.00 0.00 +0.038 C ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 -1.936 2.612 -0.377 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -2.004 3.401 0.785 0.00 0.00 +0.253 C ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 217 REMARK Name = DCSD000221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.283 -1.878 1.016 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.990 -3.068 0.997 0.00 0.00 +0.082 A ATOM 3 N LIG 1 0.875 -4.134 1.908 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 1.717 -5.037 1.501 0.00 0.00 +0.102 C ATOM 5 C LIG 1 2.513 -4.678 0.255 0.00 0.00 +0.063 C ATOM 6 C LIG 1 1.937 -3.324 -0.001 0.00 0.00 +0.025 A ATOM 7 C LIG 1 2.199 -2.410 -1.004 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.490 -1.207 -0.992 0.00 0.00 +0.139 A ATOM 9 C LIG 1 0.541 -0.943 0.010 0.00 0.00 +0.038 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.291 -5.622 -0.875 0.00 0.00 +0.236 C ATOM 11 O LIG 1 1.581 -6.619 -0.793 0.00 0.00 -0.283 OA ENDBRANCH 5 10 BRANCH 8 12 ATOM 12 O LIG 1 1.719 -0.278 -1.962 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.694 -0.602 -2.952 0.00 0.00 +0.253 C ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 218 REMARK Name = DCSD000222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.294 -0.507 0.728 0.00 0.00 +0.104 C ATOM 2 N LIG 1 1.594 0.564 0.071 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 0.613 1.269 -0.589 0.00 0.00 +0.371 C ATOM 4 O LIG 1 0.878 2.266 -1.263 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 -0.711 0.843 -0.478 0.00 0.00 -0.152 N ATOM 6 H LIG 1 -1.413 1.409 -0.946 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -1.168 -0.270 0.204 0.00 0.00 +0.281 C ATOM 8 O LIG 1 -2.356 -0.577 0.281 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -0.080 -1.098 0.834 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -0.398 -1.336 2.306 0.00 0.00 +0.038 C ENDROOT TORSDOF 0 ENDMDL MODEL 219 REMARK Name = DCSD000223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.014 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.237 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.205 -1.390 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.002 -2.779 0.586 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.755 -1.099 4.095 0.00 0.00 +0.081 N ATOM 11 O LIG 1 2.697 -1.639 4.725 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 0.776 -0.578 4.680 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.223 0.168 -1.486 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -1.271 0.685 0.445 0.00 0.00 -0.240 OA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 220 REMARK Name = DCSD000224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.145 A ATOM 8 O LIG 1 4.991 -2.778 0.705 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 5.943 -3.280 -0.125 0.00 0.00 +0.187 A ATOM 10 C LIG 1 5.606 -3.053 -1.439 0.00 0.00 +0.044 A ATOM 11 C LIG 1 4.368 -2.368 -1.415 0.00 0.00 +0.041 A BRANCH 9 12 ATOM 12 C LIG 1 7.069 -3.921 0.464 0.00 0.00 +0.271 C ATOM 13 O LIG 1 7.240 -4.053 1.696 0.00 0.00 -0.280 OA ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.256 0.629 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 221 REMARK Name = DCSD000225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.120 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.137 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.234 2.797 0.00 0.00 +0.141 S ATOM 8 O LIG 1 -1.020 1.322 1.908 0.00 0.00 -0.140 OA ATOM 9 O LIG 1 -0.051 0.705 4.086 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -1.547 -0.872 2.927 0.00 0.00 -0.043 OA ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 C LIG 1 3.964 -2.276 2.779 0.00 0.00 +0.391 C ATOM 12 O LIG 1 4.965 -1.550 3.136 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.873 -3.526 3.073 0.00 0.00 -0.240 OA ENDBRANCH 3 11 BRANCH 2 14 ATOM 14 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 4.608 -2.559 0.556 0.00 0.00 +0.000 HD ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 222 REMARK Name = DCSD000226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.900 1.688 -1.087 0.00 0.00 +0.007 C ATOM 2 C LIG 1 2.154 0.359 -1.334 0.00 0.00 +0.048 C ATOM 3 C LIG 1 2.357 -0.692 -0.081 0.00 0.00 +0.016 C ATOM 4 C LIG 1 1.142 -0.941 0.889 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.344 -1.068 0.223 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -1.593 -0.856 1.210 0.00 0.00 -0.006 C ATOM 7 C LIG 1 -1.482 0.504 2.221 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -2.308 1.587 1.627 0.00 0.00 +0.060 C ATOM 9 C LIG 1 -3.390 1.727 0.673 0.00 0.00 +0.150 C ATOM 10 O LIG 1 -3.987 2.755 0.410 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -3.627 0.430 0.094 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -0.063 0.784 2.362 0.00 0.00 -0.004 C ATOM 13 C LIG 1 -2.835 -0.650 0.394 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -1.738 -2.125 2.119 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -0.322 -0.096 -0.880 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.025 0.169 1.840 0.00 0.00 -0.005 C ATOM 17 C LIG 1 2.734 -1.912 -0.813 0.00 0.00 +0.004 C ATOM 18 C LIG 1 2.984 -1.759 -2.134 0.00 0.00 +0.064 C ATOM 19 C LIG 1 2.739 -0.406 -2.544 0.00 0.00 +0.149 C ATOM 20 O LIG 1 2.941 -0.004 -3.676 0.00 0.00 -0.296 OA ATOM 21 C LIG 1 0.713 0.503 -1.514 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 223 REMARK Name = DCSD000227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.473 -0.524 -2.291 0.00 0.00 +0.004 C ATOM 2 C LIG 1 1.377 0.118 -1.352 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.043 -0.502 -1.744 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -1.386 0.285 -1.282 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -2.027 -0.067 0.112 0.00 0.00 +0.011 C ATOM 6 C LIG 1 -2.114 -1.670 0.521 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.694 -1.636 2.002 0.00 0.00 +0.152 C ATOM 8 O LIG 1 -1.403 -2.671 2.644 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 -1.158 -0.374 2.351 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -1.111 -2.333 -0.312 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -3.557 -2.198 0.331 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -1.305 0.457 1.288 0.00 0.00 -0.002 C ATOM 13 C LIG 1 -1.058 1.699 -1.411 0.00 0.00 -0.005 C ATOM 14 C LIG 1 0.141 2.312 -1.552 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -0.236 -1.862 -1.234 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.514 1.824 -1.556 0.00 0.00 +0.019 C ATOM 17 C LIG 1 2.278 2.346 -0.383 0.00 0.00 +0.034 C ATOM 18 C LIG 1 2.674 1.852 0.904 0.00 0.00 +0.173 C ATOM 19 O LIG 1 2.624 2.589 1.911 0.00 0.00 -0.218 OA ATOM 20 C LIG 1 2.263 0.488 0.971 0.00 0.00 +0.002 C ATOM 21 C LIG 1 1.747 -0.134 0.082 0.00 0.00 -0.029 C ENDROOT TORSDOF 0 ENDMDL MODEL 224 REMARK Name = DCSD000228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.434 -2.166 -1.281 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.859 -0.718 -1.117 0.00 0.00 -0.003 C ATOM 3 C LIG 1 0.324 -0.815 -0.657 0.00 0.00 +0.009 C ATOM 4 C LIG 1 0.051 -1.231 0.897 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.369 -0.912 1.497 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.073 0.528 1.116 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -3.518 0.133 0.732 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -4.471 0.855 0.500 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -3.573 -1.299 0.636 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.382 1.016 -0.073 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.050 1.505 2.311 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -2.394 -1.849 1.010 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.086 -0.521 1.656 0.00 0.00 -0.005 C ATOM 14 C LIG 1 2.236 0.073 1.260 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -0.398 0.456 -0.815 0.00 0.00 -0.004 C ATOM 16 C LIG 1 2.886 0.136 -0.037 0.00 0.00 +0.017 C ATOM 17 C LIG 1 3.104 1.491 -0.613 0.00 0.00 +0.022 C ATOM 18 C LIG 1 2.908 1.981 -1.881 0.00 0.00 -0.031 C ATOM 19 C LIG 1 2.398 1.299 -2.725 0.00 0.00 -0.031 C ATOM 20 C LIG 1 1.942 0.040 -2.417 0.00 0.00 +0.025 C ENDROOT TORSDOF 0 ENDMDL MODEL 225 REMARK Name = DCSD000229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.716 1.115 -0.438 0.00 0.00 +0.202 C ATOM 2 N LIG 1 -1.118 0.480 -1.514 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 -0.235 -0.454 -1.280 0.00 0.00 +0.192 C ATOM 4 C LIG 1 0.054 -0.813 0.150 0.00 0.00 +0.153 C ATOM 5 N LIG 1 1.475 -1.080 0.418 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.776 -0.250 1.376 0.00 0.00 +0.201 C ATOM 7 N LIG 1 0.821 0.662 1.764 0.00 0.00 -0.203 NA ATOM 8 C LIG 1 -0.168 0.385 0.989 0.00 0.00 +0.186 C ATOM 9 N LIG 1 -1.298 1.112 0.797 0.00 0.00 -0.203 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.409 -1.157 -2.263 0.00 0.00 -0.105 N ATOM 11 H LIG 1 0.222 -0.922 -3.211 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.041 -1.875 -1.993 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 226 REMARK Name = DCSD000230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.608 1.262 2.267 0.00 0.00 -0.214 N ATOM 2 H LIG 1 -1.581 1.085 2.337 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.169 1.847 1.115 0.00 0.00 +0.170 C ATOM 4 N LIG 1 1.060 2.154 0.821 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.317 2.770 -0.390 0.00 0.00 +0.202 C ATOM 6 N LIG 1 0.547 2.815 -1.432 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -0.710 2.087 -1.330 0.00 0.00 +0.186 C ATOM 8 N LIG 1 -1.857 2.722 -2.009 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 -2.724 2.924 -1.058 0.00 0.00 +0.201 C ATOM 10 N LIG 1 -2.353 2.613 0.230 0.00 0.00 -0.218 NA ATOM 11 C LIG 1 -1.159 2.169 0.071 0.00 0.00 +0.152 C ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 0.315 0.929 3.317 0.00 0.00 +0.140 C BRANCH 12 16 ATOM 13 C LIG 1 -1.635 -1.004 6.615 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.121 -1.765 5.564 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.487 -1.136 4.493 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.367 0.253 4.471 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -0.881 1.014 5.521 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.515 0.385 6.593 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 227 REMARK Name = DCSD000231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.060 1.312 -0.036 0.00 0.00 +0.148 C ATOM 2 CL LIG 1 0.129 3.022 -0.148 0.00 0.00 -0.061 Cl ATOM 3 N LIG 1 0.227 0.769 1.122 0.00 0.00 -0.179 NA ATOM 4 C LIG 1 0.179 -0.601 1.249 0.00 0.00 +0.372 C ATOM 5 O LIG 1 0.332 -1.153 2.341 0.00 0.00 -0.242 OA ATOM 6 N LIG 1 -0.051 -1.375 0.110 0.00 0.00 -0.152 N ATOM 7 H LIG 1 -0.079 -2.382 0.241 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.243 -0.911 -1.179 0.00 0.00 +0.285 C ATOM 9 O LIG 1 -0.442 -1.644 -2.146 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 -0.191 0.580 -1.312 0.00 0.00 +0.093 C ENDROOT TORSDOF 0 ENDMDL MODEL 228 REMARK Name = DCSD000232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 2.286 -0.241 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -1.398 1.214 0.132 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 -0.625 0.184 0.026 0.00 0.00 +0.147 C ATOM 4 C LIG 1 -0.852 -1.249 0.258 0.00 0.00 +0.161 C ATOM 5 CL LIG 1 -1.304 -1.465 1.958 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 0.349 -2.029 -0.026 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 1.438 -1.472 -0.431 0.00 0.00 +0.201 C ATOM 8 N LIG 1 1.669 -0.135 -0.656 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.683 0.655 -0.437 0.00 0.00 +0.186 C ATOM 10 N LIG 1 0.634 2.011 -0.583 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 229 REMARK Name = DCSD000233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.737 -1.335 -1.475 0.00 0.00 +0.007 A ATOM 2 C LIG 1 3.397 -1.254 -0.117 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.263 -1.490 0.684 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.493 -1.247 1.977 0.00 0.00 -0.081 NA ATOM 5 O LIG 1 3.818 -0.836 2.043 0.00 0.00 -0.354 OA ATOM 6 C LIG 1 4.356 -0.841 0.792 0.00 0.00 +0.179 A ATOM 7 C LIG 1 5.660 -0.491 0.453 0.00 0.00 +0.070 A ATOM 8 C LIG 1 5.984 -0.577 -0.905 0.00 0.00 +0.143 A ATOM 9 F LIG 1 7.223 -0.258 -1.305 0.00 0.00 -0.204 F ATOM 10 C LIG 1 5.043 -0.990 -1.853 0.00 0.00 +0.030 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.046 C ATOM 12 C LIG 1 0.518 -3.325 0.860 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -0.886 -3.756 0.435 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -1.883 -2.740 0.770 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.891 -2.605 1.781 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.584 -1.462 0.124 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.209 -0.934 0.536 0.00 0.00 +0.025 C ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 230 REMARK Name = DCSD000234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.737 -1.335 -1.475 0.00 0.00 +0.007 A ATOM 2 C LIG 1 3.397 -1.254 -0.117 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.263 -1.490 0.684 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.493 -1.247 1.977 0.00 0.00 -0.081 NA ATOM 5 O LIG 1 3.818 -0.836 2.043 0.00 0.00 -0.354 OA ATOM 6 C LIG 1 4.356 -0.841 0.792 0.00 0.00 +0.179 A ATOM 7 C LIG 1 5.660 -0.491 0.453 0.00 0.00 +0.070 A ATOM 8 C LIG 1 5.984 -0.577 -0.905 0.00 0.00 +0.143 A ATOM 9 F LIG 1 7.223 -0.258 -1.305 0.00 0.00 -0.204 F ATOM 10 C LIG 1 5.043 -0.990 -1.853 0.00 0.00 +0.030 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.046 C ATOM 12 C LIG 1 0.518 -3.325 0.860 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -0.886 -3.756 0.435 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -1.883 -2.740 0.770 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.891 -2.605 1.781 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.584 -1.462 0.124 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.209 -0.934 0.536 0.00 0.00 +0.025 C ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 231 REMARK Name = DCSD000235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.196 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.003 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.119 0.348 -0.012 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.255 0.686 0.332 0.00 0.00 -0.283 OA ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 2.762 -7.186 0.165 0.00 0.00 +0.000 HD ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 232 REMARK Name = DCSD000236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.035 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.003 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.119 0.348 -0.012 0.00 0.00 +0.173 C ATOM 12 O LIG 1 0.596 1.344 0.117 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -1.585 0.572 -0.247 0.00 0.00 +0.077 C ENDBRANCH 5 11 BRANCH 8 14 ATOM 14 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 4.801 -6.850 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 233 REMARK Name = DCSD000237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.003 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.119 0.348 -0.012 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.255 0.686 0.332 0.00 0.00 -0.283 OA ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 4.801 -6.850 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 234 REMARK Name = DCSD000238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 -1.316 0.874 0.00 0.00 +0.027 C ATOM 2 C LIG 1 0.706 -0.733 0.354 0.00 0.00 +0.101 C ATOM 3 N LIG 1 2.027 -1.077 0.376 0.00 0.00 -0.223 NA ATOM 4 C LIG 1 2.596 -0.120 -0.303 0.00 0.00 +0.199 C ATOM 5 N LIG 1 1.774 0.880 -0.806 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 0.590 0.514 -0.406 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.716 1.211 -0.651 0.00 0.00 +0.096 C ATOM 8 C LIG 1 -1.801 0.420 0.000 0.00 0.00 +0.292 C ATOM 9 C LIG 1 -1.684 -0.720 0.694 0.00 0.00 +0.077 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -3.117 0.941 -0.132 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -3.370 1.593 -1.155 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -3.916 0.706 0.786 0.00 0.00 -0.576 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 235 REMARK Name = DCSD000239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 1.606 -2.330 0.00 0.00 +0.180 A ATOM 2 N LIG 1 -0.813 0.411 -2.007 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.470 0.031 -0.824 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -1.070 -1.071 -0.017 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -2.006 -1.762 -0.358 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -0.426 -1.320 1.380 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -0.914 -2.327 2.305 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.737 -0.338 1.740 0.00 0.00 +0.335 A ATOM 9 O LIG 1 1.269 -0.451 2.833 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 1.266 0.811 0.758 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.381 1.630 1.264 0.00 0.00 +0.137 C ATOM 12 C LIG 1 0.678 0.922 -0.388 0.00 0.00 +0.170 A ATOM 13 N LIG 1 0.999 1.850 -1.364 0.00 0.00 -0.206 NA ENDROOT BRANCH 2 14 ATOM 14 C LIG 1 -1.803 0.008 -2.991 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 C LIG 1 -3.057 0.825 -2.779 0.00 0.00 +0.092 C ATOM 16 BR LIG 1 -4.420 0.264 -4.052 0.00 0.00 -0.079 Br ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 236 REMARK Name = DCSD000240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.381 -1.979 -6.800 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.752 -3.205 -6.975 0.00 0.00 +0.169 A ATOM 3 F LIG 1 0.853 -3.860 -8.138 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.030 -3.715 -5.912 0.00 0.00 +0.167 A ATOM 5 CL LIG 1 -0.784 -5.221 -6.026 0.00 0.00 -0.059 Cl ATOM 6 N LIG 1 -0.099 -3.093 -4.718 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 0.519 -1.895 -4.561 0.00 0.00 +0.148 A ATOM 8 N LIG 1 0.372 -1.258 -3.300 0.00 0.00 -0.313 N ATOM 9 C LIG 1 0.894 -0.111 -3.042 0.00 0.00 +0.087 C ATOM 10 C LIG 1 1.695 0.646 -4.050 0.00 0.00 +0.136 C ATOM 11 C LIG 1 1.930 -0.020 -5.373 0.00 0.00 +0.206 C ATOM 12 O LIG 1 2.633 0.475 -6.248 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 1.264 -1.313 -5.579 0.00 0.00 +0.076 A ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 -0.433 -1.967 -2.260 0.00 0.00 +0.087 C ATOM 15 C LIG 1 0.207 -2.236 -0.929 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -0.038 -3.365 -1.887 0.00 0.00 +0.025 C ENDBRANCH 8 14 BRANCH 10 17 ATOM 17 C LIG 1 3.033 0.994 -3.426 0.00 0.00 +0.392 C ATOM 18 O LIG 1 3.237 2.229 -3.264 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 3.771 0.008 -3.149 0.00 0.00 -0.240 OA ENDBRANCH 10 17 TORSDOF 2 ENDMDL MODEL 237 REMARK Name = DCSD000241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.485 2.096 -0.131 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.855 2.312 -0.011 0.00 0.00 +0.151 A ATOM 3 F LIG 1 2.327 3.567 -0.024 0.00 0.00 -0.203 F ATOM 4 C LIG 1 2.716 1.229 0.118 0.00 0.00 +0.086 A ATOM 5 CL LIG 1 4.413 1.488 0.266 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 2.211 -0.075 0.130 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.830 -0.315 0.010 0.00 0.00 +0.064 A ATOM 8 N LIG 1 0.317 -1.646 0.023 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -0.939 -1.896 -0.113 0.00 0.00 +0.086 C ATOM 10 C LIG 1 -1.958 -0.824 -0.299 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -1.476 0.593 -0.241 0.00 0.00 +0.205 C ATOM 12 O LIG 1 -2.242 1.550 -0.295 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 -0.022 0.788 -0.121 0.00 0.00 +0.057 A ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 1.265 -2.792 0.192 0.00 0.00 +0.086 C ATOM 15 C LIG 1 1.648 -3.197 1.585 0.00 0.00 +0.025 C ATOM 16 C LIG 1 0.737 -4.071 0.773 0.00 0.00 +0.025 C ENDBRANCH 8 14 BRANCH 10 17 ATOM 17 C LIG 1 -3.046 -1.020 0.741 0.00 0.00 +0.392 C ATOM 18 O LIG 1 -4.181 -1.311 0.270 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 -2.680 -0.869 1.939 0.00 0.00 -0.240 OA ENDBRANCH 10 17 TORSDOF 2 ENDMDL MODEL 238 REMARK Name = DCSD000242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 1.901 -1.749 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -3.276 0.989 -1.884 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -4.535 1.292 -2.578 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -4.743 2.646 -3.192 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -5.481 0.346 -2.650 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -5.322 -0.996 -2.063 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -4.124 -1.254 -1.415 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -6.210 -1.836 -2.149 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -3.111 -0.279 -1.323 0.00 0.00 +0.152 A ATOM 10 C LIG 1 -1.947 -0.649 -0.646 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -0.912 0.272 -0.523 0.00 0.00 +0.199 A ATOM 12 C LIG 1 -1.049 1.545 -1.074 0.00 0.00 +0.042 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.231 -0.069 0.132 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 0.853 0.676 0.133 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 239 REMARK Name = DCSD000243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.995 2.495 -1.116 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -1.596 0.992 -0.985 0.00 0.00 +0.012 C ATOM 3 C LIG 1 -0.742 0.761 0.318 0.00 0.00 +0.019 C ATOM 4 C LIG 1 0.802 1.286 0.270 0.00 0.00 +0.069 C ATOM 5 C LIG 1 1.727 0.796 1.454 0.00 0.00 +0.023 C ATOM 6 C LIG 1 1.648 -0.795 1.875 0.00 0.00 +0.048 C ATOM 7 C LIG 1 1.551 -0.752 3.418 0.00 0.00 +0.149 C ATOM 8 O LIG 1 1.605 -1.674 4.213 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 1.324 0.612 3.807 0.00 0.00 +0.064 C ATOM 10 C LIG 1 0.388 -1.297 1.334 0.00 0.00 +0.006 C ATOM 11 C LIG 1 2.897 -1.573 1.406 0.00 0.00 +0.007 C ATOM 12 C LIG 1 1.377 1.434 2.734 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.495 0.927 -1.067 0.00 0.00 +0.168 C ATOM 14 O LIG 1 2.693 0.910 -1.294 0.00 0.00 -0.292 OA ATOM 15 C LIG 1 0.537 0.668 -2.096 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -0.618 -0.653 0.696 0.00 0.00 -0.003 C ATOM 17 C LIG 1 -0.743 0.606 -2.274 0.00 0.00 -0.040 C ATOM 18 C LIG 1 -1.307 -0.410 -3.124 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -2.501 -1.207 -3.091 0.00 0.00 +0.156 C ATOM 20 O LIG 1 -2.495 -2.382 -3.514 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 -3.243 -0.853 -1.922 0.00 0.00 +0.034 C ATOM 22 C LIG 1 -2.807 0.111 -1.040 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 240 REMARK Name = DCSD000244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.092 0.173 -0.736 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.435 1.107 -1.558 0.00 0.00 -0.287 N ATOM 3 C LIG 1 0.784 2.328 -0.614 0.00 0.00 +0.207 A ATOM 4 CL LIG 1 1.301 3.833 -1.182 0.00 0.00 -0.043 Cl ATOM 5 N LIG 1 0.636 2.061 0.648 0.00 0.00 -0.199 NA ATOM 6 C LIG 1 -0.341 -1.216 -1.072 0.00 0.00 +0.283 A ATOM 7 O LIG 1 -0.405 -1.680 -2.190 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 -0.723 -2.123 0.135 0.00 0.00 -0.245 N ATOM 9 C LIG 1 -1.128 -3.509 -0.015 0.00 0.00 +0.138 C ATOM 10 C LIG 1 -0.553 -1.444 1.534 0.00 0.00 +0.335 A ATOM 11 O LIG 1 -0.801 -2.105 2.529 0.00 0.00 -0.246 OA ATOM 12 N LIG 1 -0.066 0.068 1.734 0.00 0.00 -0.263 N ATOM 13 C LIG 1 0.021 0.538 3.127 0.00 0.00 +0.137 C ATOM 14 C LIG 1 0.207 0.745 0.667 0.00 0.00 +0.170 A ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 0.541 1.224 -3.004 0.00 0.00 +0.223 C BRANCH 15 16 ATOM 16 C LIG 1 1.958 0.837 -3.397 0.00 0.00 +0.388 C ATOM 17 O LIG 1 2.600 1.720 -4.034 0.00 0.00 -0.243 OA ATOM 18 O LIG 1 2.312 -0.327 -3.054 0.00 0.00 -0.243 OA ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 2 ENDMDL MODEL 241 REMARK Name = DCSD000245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.418 0.378 -3.201 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.343 -0.491 -3.235 0.00 0.00 +0.099 A ATOM 3 N LIG 1 0.418 -0.793 -2.161 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 0.093 -0.194 -0.987 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.927 -0.533 0.183 0.00 0.00 +0.009 C ATOM 6 C LIG 1 0.927 -1.824 0.544 0.00 0.00 -0.040 C ATOM 7 C LIG 1 1.627 -2.328 1.777 0.00 0.00 +0.039 C ATOM 8 C LIG 1 0.667 -3.162 2.634 0.00 0.00 +0.076 C ATOM 9 N LIG 1 0.048 -4.244 1.849 0.00 0.00 -0.271 NA ATOM 10 C LIG 1 -0.824 -5.056 2.699 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -0.707 -3.702 0.707 0.00 0.00 +0.076 C ATOM 12 C LIG 1 0.197 -2.889 -0.227 0.00 0.00 +0.039 C ATOM 13 C LIG 1 1.673 0.464 0.998 0.00 0.00 -0.003 A ATOM 14 C LIG 1 1.159 1.738 1.330 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -0.194 2.293 0.922 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -1.288 1.323 0.479 0.00 0.00 +0.033 C ATOM 17 C LIG 1 1.973 2.625 2.071 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.256 2.273 2.484 0.00 0.00 +0.057 A ATOM 19 CL LIG 1 4.204 3.382 3.395 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.764 1.028 2.152 0.00 0.00 +0.011 A ATOM 21 C LIG 1 2.985 0.138 1.412 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -0.972 0.695 -0.848 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.732 0.976 -1.986 0.00 0.00 -0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 242 REMARK Name = DCSD000246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.408 -1.371 6.689 0.00 0.00 +0.020 A ATOM 2 C LIG 1 5.891 -2.295 5.790 0.00 0.00 +0.099 A ATOM 3 N LIG 1 5.226 -2.675 4.680 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 4.010 -2.112 4.437 0.00 0.00 +0.116 A ATOM 5 C LIG 1 3.456 -2.601 3.151 0.00 0.00 +0.212 C ATOM 6 O LIG 1 3.870 -3.669 2.703 0.00 0.00 -0.285 OA ATOM 7 C LIG 1 2.490 -1.846 2.332 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.338 -1.272 2.875 0.00 0.00 -0.018 A ATOM 9 C LIG 1 1.040 -1.354 4.343 0.00 0.00 +0.031 C ATOM 10 C LIG 1 2.061 -0.550 5.137 0.00 0.00 +0.033 C ATOM 11 C LIG 1 0.446 -0.605 2.019 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.699 -0.520 0.649 0.00 0.00 +0.057 A ATOM 13 CL LIG 1 -0.407 0.304 -0.381 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 1.843 -1.103 0.116 0.00 0.00 +0.011 A ATOM 15 C LIG 1 2.736 -1.770 0.953 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.412 -1.192 5.298 0.00 0.00 -0.001 A ATOM 17 C LIG 1 4.159 -0.819 6.430 0.00 0.00 -0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 243 REMARK Name = DCSD000247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 1.794 -0.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.122 3.168 -0.501 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.102 3.833 -0.679 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.305 3.097 -0.610 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.529 3.762 -0.788 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.582 5.145 -1.034 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -1.379 5.881 -1.103 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -1.433 7.263 -1.349 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.657 7.909 -1.524 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.842 7.184 -1.456 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.806 5.811 -1.212 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.251 1.715 -0.364 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.154 5.216 -0.925 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.027 1.069 -0.189 0.00 0.00 +0.000 A ENDROOT BRANCH 5 15 ATOM 15 C LIG 1 -3.811 2.978 -0.715 0.00 0.00 +0.209 C BRANCH 15 16 ATOM 16 O LIG 1 -3.958 2.226 -1.908 0.00 0.00 -0.215 OA ATOM 17 H LIG 1 -4.792 1.732 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 244 REMARK Name = DCSD000248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 1.794 -0.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.122 3.168 -0.501 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.102 3.833 -0.679 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.305 3.097 -0.610 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -2.529 3.762 -0.788 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.582 5.145 -1.034 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -1.379 5.881 -1.103 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.433 7.263 -1.349 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.657 7.909 -1.524 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.842 7.184 -1.456 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.806 5.811 -1.212 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.251 1.715 -0.364 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.154 5.216 -0.925 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.027 1.069 -0.189 0.00 0.00 +0.000 A ENDROOT BRANCH 5 15 ATOM 15 C LIG 1 -3.780 2.998 -0.714 0.00 0.00 +0.234 C ATOM 16 O LIG 1 -4.655 3.242 0.111 0.00 0.00 -0.283 OA ENDBRANCH 5 15 TORSDOF 1 ENDMDL MODEL 245 REMARK Name = DCSD000249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.794 4.176 5.180 0.00 0.00 -0.326 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.386 3.263 6.164 0.00 0.00 +0.133 C ATOM 3 C LIG 1 0.919 3.144 6.978 0.00 0.00 +0.136 C ATOM 4 O LIG 1 1.514 4.442 7.127 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 1.888 5.025 5.878 0.00 0.00 +0.269 C ATOM 6 C LIG 1 0.652 5.246 5.000 0.00 0.00 +0.239 C ATOM 7 C LIG 1 0.693 2.608 8.390 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.114 3.936 4.803 0.00 0.00 +0.205 C BRANCH 8 9 ATOM 9 O LIG 1 -1.351 4.221 4.150 0.00 0.00 -0.219 OA ATOM 10 H LIG 1 -1.125 4.640 3.306 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.219 6.189 5.623 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 0.293 7.005 5.733 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 2 13 ATOM 13 N LIG 1 -1.024 1.973 5.966 0.00 0.00 -0.209 NA ATOM 14 H LIG 1 -0.946 1.419 6.814 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 -2.960 0.901 4.968 0.00 0.00 -0.010 C ATOM 16 C LIG 1 -2.445 2.144 5.645 0.00 0.00 +0.127 C ATOM 17 C LIG 1 -3.264 2.531 6.894 0.00 0.00 +0.205 C ATOM 18 C LIG 1 -3.684 1.316 7.731 0.00 0.00 +0.218 C ATOM 19 C LIG 1 -4.427 0.260 6.893 0.00 0.00 +0.205 C ATOM 20 C LIG 1 -3.866 0.063 5.502 0.00 0.00 +0.018 C BRANCH 19 21 ATOM 21 O LIG 1 -5.804 0.621 6.783 0.00 0.00 -0.216 OA ATOM 22 H LIG 1 -6.129 0.738 7.689 0.00 0.00 +0.000 HD ENDBRANCH 19 21 BRANCH 18 23 ATOM 23 O LIG 1 -2.521 0.734 8.315 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 -2.829 0.004 8.874 0.00 0.00 +0.000 HD ENDBRANCH 18 23 BRANCH 17 25 ATOM 25 O LIG 1 -4.425 3.245 6.463 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 -4.103 4.027 5.991 0.00 0.00 +0.000 HD ENDBRANCH 17 25 BRANCH 20 27 ATOM 27 C LIG 1 -4.361 -1.139 4.749 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 O LIG 1 -4.064 -2.313 5.478 0.00 0.00 -0.215 OA ATOM 29 H LIG 1 -4.398 -3.066 4.960 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 13 16 ENDBRANCH 2 13 ENDBRANCH 1 5 BRANCH 1 30 ATOM 30 C LIG 1 4.142 4.460 5.526 0.00 0.00 +0.180 C ATOM 31 C LIG 1 4.943 4.851 4.280 0.00 0.00 +0.180 C ATOM 32 O LIG 1 6.320 5.033 4.614 0.00 0.00 -0.326 OA ATOM 33 C LIG 1 6.928 3.838 5.099 0.00 0.00 +0.270 C ATOM 34 C LIG 1 6.244 3.359 6.380 0.00 0.00 +0.240 C ATOM 35 C LIG 1 4.736 3.213 6.182 0.00 0.00 +0.217 C BRANCH 35 36 ATOM 36 O LIG 1 4.112 3.028 7.454 0.00 0.00 -0.217 OA ATOM 37 H LIG 1 4.303 3.825 7.970 0.00 0.00 +0.000 HD ENDBRANCH 35 36 BRANCH 34 38 ATOM 38 O LIG 1 6.773 2.088 6.756 0.00 0.00 -0.215 OA ATOM 39 H LIG 1 6.567 1.479 6.030 0.00 0.00 +0.000 HD ENDBRANCH 34 38 BRANCH 31 40 ATOM 40 C LIG 1 4.452 6.160 3.667 0.00 0.00 +0.214 C BRANCH 40 41 ATOM 41 O LIG 1 5.248 6.453 2.534 0.00 0.00 -0.218 OA ATOM 42 H LIG 1 4.918 7.288 2.161 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 31 40 BRANCH 33 43 ATOM 43 O LIG 1 8.301 4.084 5.404 0.00 0.00 -0.326 OA BRANCH 43 44 ATOM 44 C LIG 1 9.016 4.525 4.253 0.00 0.00 +0.180 C ATOM 45 C LIG 1 10.146 3.537 3.961 0.00 0.00 +0.180 C ATOM 46 O LIG 1 10.933 4.004 2.863 0.00 0.00 -0.324 OA ATOM 47 C LIG 1 11.609 5.245 3.130 0.00 0.00 +0.302 C ATOM 48 O LIG 1 12.268 5.572 2.031 0.00 0.00 -0.187 OA ATOM 49 C LIG 1 10.552 6.345 3.399 0.00 0.00 +0.243 C ATOM 50 C LIG 1 9.578 5.923 4.506 0.00 0.00 +0.217 C BRANCH 50 51 ATOM 51 O LIG 1 8.506 6.868 4.532 0.00 0.00 -0.217 OA ATOM 52 H LIG 1 8.077 6.817 3.665 0.00 0.00 +0.000 HD ENDBRANCH 50 51 BRANCH 49 53 ATOM 53 O LIG 1 11.210 7.544 3.820 0.00 0.00 -0.215 OA ATOM 54 H LIG 1 11.816 7.786 3.105 0.00 0.00 +0.000 HD ENDBRANCH 49 53 BRANCH 45 55 ATOM 55 C LIG 1 9.608 2.160 3.585 0.00 0.00 +0.214 C BRANCH 55 56 ATOM 56 O LIG 1 10.704 1.305 3.319 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 10.338 0.436 3.083 0.00 0.00 +0.000 HD ENDBRANCH 55 56 ENDBRANCH 45 55 ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 1 30 TORSDOF 21 ENDMDL MODEL 246 REMARK Name = DCSD000251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.016 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 -0.211 N ATOM 8 H LIG 1 2.652 -1.077 4.531 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 0.664 -1.117 4.993 0.00 0.00 +0.091 A ATOM 10 C LIG 1 0.500 -0.081 5.912 0.00 0.00 +0.074 A ATOM 11 CL LIG 1 1.593 1.256 5.977 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.566 -0.107 6.811 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -1.469 -1.170 6.790 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.306 -2.207 5.872 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -0.239 -2.180 4.973 0.00 0.00 +0.074 A ATOM 16 CL LIG 1 -0.079 -3.486 3.852 0.00 0.00 -0.081 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 4.956 -1.300 3.375 0.00 0.00 +0.322 C ATOM 19 O LIG 1 4.830 -0.084 3.333 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 5.972 -1.976 3.991 0.00 0.00 -0.436 OA BRANCH 20 21 ATOM 21 C LIG 1 6.957 -1.160 4.633 0.00 0.00 +0.321 C BRANCH 21 22 ATOM 22 C LIG 1 7.987 -2.092 5.250 0.00 0.00 +0.408 C ATOM 23 O LIG 1 8.134 -1.976 6.498 0.00 0.00 -0.241 OA ATOM 24 O LIG 1 8.571 -2.860 4.434 0.00 0.00 -0.241 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 7 ENDMDL MODEL 247 REMARK Name = DCSD000252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -2.433 0.149 0.00 0.00 +0.264 C ATOM 2 O LIG 1 -0.409 -3.256 -0.403 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 -0.154 -0.940 0.022 0.00 0.00 -0.279 N ATOM 4 C LIG 1 -1.501 -0.490 -0.106 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.635 -1.457 -0.173 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.568 0.857 -0.185 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.178 1.320 -0.083 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.364 2.594 -0.084 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.750 2.720 0.059 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.570 1.586 0.208 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.023 0.301 0.209 0.00 0.00 +0.021 A ATOM 12 C LIG 1 0.655 0.202 0.050 0.00 0.00 +0.066 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.619 -2.426 2.255 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.523 -2.759 0.904 0.00 0.00 +0.057 A ATOM 15 C LIG 1 2.585 -3.401 0.267 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.743 -3.710 0.981 0.00 0.00 +0.011 A ATOM 17 C LIG 1 3.839 -3.377 2.332 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 5.267 -3.756 3.213 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 2.777 -2.735 2.969 0.00 0.00 +0.011 A ENDBRANCH 1 14 BRANCH 9 20 ATOM 20 O LIG 1 2.315 3.961 0.064 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 1.437 5.073 -0.090 0.00 0.00 +0.253 C ENDBRANCH 9 20 BRANCH 6 22 ATOM 22 C LIG 1 -2.716 1.782 -0.333 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.272 2.189 1.016 0.00 0.00 +0.322 C ATOM 24 O LIG 1 -2.855 1.808 2.102 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.326 3.038 0.820 0.00 0.00 -0.436 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.974 3.502 2.009 0.00 0.00 +0.321 C BRANCH 26 27 ATOM 27 C LIG 1 -6.105 4.422 1.580 0.00 0.00 +0.408 C ATOM 28 O LIG 1 -6.039 5.599 2.033 0.00 0.00 -0.241 OA ATOM 29 O LIG 1 -6.972 3.892 0.830 0.00 0.00 -0.241 OA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 7 ENDMDL MODEL 248 REMARK Name = DCSD000253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.073 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.757 -1.100 4.070 0.00 0.00 -0.179 N ATOM 8 H LIG 1 2.547 -1.552 4.544 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.765 -0.580 4.913 0.00 0.00 +0.246 C ATOM 10 O LIG 1 -0.267 -0.004 4.584 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 1.093 -0.807 6.368 0.00 0.00 +0.097 C ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 249 REMARK Name = DCSD000254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.845 -0.490 1.894 0.00 0.00 +0.087 C ATOM 2 O LIG 1 0.348 0.395 2.587 0.00 0.00 -0.539 OA ATOM 3 N LIG 1 1.969 -1.208 2.205 0.00 0.00 -0.203 N ATOM 4 H LIG 1 2.335 -1.929 1.593 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.229 -0.897 0.582 0.00 0.00 +0.058 C ENDROOT BRANCH 3 6 ATOM 6 O LIG 1 2.582 -0.883 3.422 0.00 0.00 -0.403 OA ATOM 7 H LIG 1 1.989 -0.178 3.734 0.00 0.00 +0.000 HD ENDBRANCH 3 6 TORSDOF 1 ENDMDL MODEL 250 REMARK Name = DCSD000255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.164 C BRANCH 2 3 ATOM 3 C LIG 1 -3.756 0.304 3.846 0.00 0.00 +0.369 C ATOM 4 O LIG 1 -3.505 0.911 2.770 0.00 0.00 -0.245 OA ATOM 5 O LIG 1 -4.631 0.558 4.724 0.00 0.00 -0.245 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.446 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.109 -3.470 2.452 0.00 0.00 +0.318 C ATOM 8 O LIG 1 -2.998 -3.164 1.669 0.00 0.00 -0.250 OA ATOM 9 C LIG 1 -1.621 -4.872 2.660 0.00 0.00 +0.121 C ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.154 C BRANCH 10 11 ATOM 11 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 12 C LIG 1 -0.519 0.314 0.985 0.00 0.00 +0.171 C ATOM 13 C LIG 1 0.702 -1.740 1.668 0.00 0.00 +0.171 C ATOM 14 C LIG 1 1.557 0.495 2.339 0.00 0.00 +0.171 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 251 REMARK Name = DCSD000256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.899 -3.537 3.029 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.989 -1.560 3.091 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.424 OA BRANCH 10 11 ATOM 11 C LIG 1 1.095 -2.215 4.573 0.00 0.00 +0.322 C ATOM 12 O LIG 1 0.610 -3.136 3.929 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 1.081 -2.133 6.071 0.00 0.00 +0.122 C ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 252 REMARK Name = DCSD000257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.745 -0.943 1.804 0.00 0.00 +0.242 C ATOM 2 O LIG 1 0.166 -2.023 1.813 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.254 -0.275 2.901 0.00 0.00 -0.193 N ATOM 4 H LIG 1 1.714 0.618 2.753 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.950 -0.228 0.509 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.164 -0.787 4.250 0.00 0.00 +0.228 C BRANCH 6 7 ATOM 7 C LIG 1 1.840 0.246 5.135 0.00 0.00 +0.387 C ATOM 8 O LIG 1 2.826 -0.180 5.801 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 1.325 1.400 5.104 0.00 0.00 -0.244 OA ENDBRANCH 6 7 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 253 REMARK Name = DCSD000259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.300 0.170 2.340 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.269 -0.977 1.552 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 -0.013 -0.539 0.362 0.00 0.00 +0.153 C ATOM 4 C LIG 1 0.168 -1.232 -0.927 0.00 0.00 +0.192 C ATOM 5 N LIG 1 0.462 -0.273 -1.994 0.00 0.00 -0.204 NA ATOM 6 C LIG 1 0.549 0.993 -1.770 0.00 0.00 +0.202 C ATOM 7 N LIG 1 0.393 1.650 -0.573 0.00 0.00 -0.203 NA ATOM 8 C LIG 1 0.124 0.917 0.445 0.00 0.00 +0.186 C ATOM 9 N LIG 1 -0.075 1.304 1.738 0.00 0.00 -0.203 NA ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 1.219 -2.225 -0.744 0.00 0.00 -0.105 NA ATOM 11 H LIG 1 1.298 -2.669 0.146 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.685 -2.573 -1.555 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 254 REMARK Name = DCSD000260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 0.783 0.708 0.00 0.00 +0.089 A ATOM 2 N LIG 1 1.503 1.288 0.600 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 1.857 2.266 1.463 0.00 0.00 +0.192 A ATOM 4 C LIG 1 0.920 2.678 2.390 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.907 3.607 3.391 0.00 0.00 -0.218 N ATOM 6 H LIG 1 1.668 4.219 3.653 0.00 0.00 -0.220 HD ATOM 7 C LIG 1 -0.329 3.558 3.979 0.00 0.00 +0.088 A ATOM 8 N LIG 1 -1.110 2.658 3.421 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 -0.343 2.102 2.428 0.00 0.00 +0.186 A ATOM 10 N LIG 1 -0.726 1.121 1.576 0.00 0.00 -0.203 NA ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 3.138 2.841 1.415 0.00 0.00 -0.105 N ATOM 12 H LIG 1 3.781 2.554 0.701 0.00 0.00 +0.559 HD ATOM 13 H LIG 1 3.363 3.597 2.034 0.00 0.00 -0.113 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 255 REMARK Name = DCSD000261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.821 -1.375 -1.846 0.00 0.00 +0.087 A ATOM 2 N LIG 1 -4.174 -0.178 -1.556 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -3.011 -0.579 -1.141 0.00 0.00 +0.186 A ATOM 4 N LIG 1 -1.953 0.180 -0.717 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.910 -0.506 -0.358 0.00 0.00 +0.088 A ATOM 6 N LIG 1 -0.789 -1.876 -0.370 0.00 0.00 -0.204 N ATOM 7 H LIG 1 0.061 -2.341 -0.074 0.00 0.00 -0.020 HD ATOM 8 C LIG 1 -1.835 -2.691 -0.792 0.00 0.00 +0.192 A ATOM 9 C LIG 1 -2.949 -2.046 -1.179 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -4.158 -2.481 -1.646 0.00 0.00 -0.218 NA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -1.739 -4.055 -0.813 0.00 0.00 -0.105 N ATOM 12 H LIG 1 -0.887 -4.475 -0.514 0.00 0.00 +0.267 HD ATOM 13 H LIG 1 -2.524 -4.580 -1.126 0.00 0.00 -0.020 HD ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 256 REMARK Name = DCSD000262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C2 A A 1 3.570 -1.607 2.784 0.00 0.00 +0.202 A ATOM 2 N1 A A 1 4.299 -1.005 3.800 0.00 0.00 -0.204 NA ATOM 3 C6 A A 1 3.928 0.134 4.311 0.00 0.00 +0.192 A ATOM 4 C5 A A 1 2.699 0.721 3.735 0.00 0.00 +0.152 A ATOM 5 N7 A A 1 2.134 1.837 4.072 0.00 0.00 -0.219 NA ATOM 6 C8 A A 1 0.953 1.900 3.162 0.00 0.00 +0.182 C ATOM 7 N9 A A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 8 C4 A A 1 2.006 0.000 2.664 0.00 0.00 +0.169 A ATOM 9 N3 A A 1 2.479 -1.185 2.204 0.00 0.00 -0.205 NA ENDROOT BRANCH 7 10 ATOM 10 C1* A A 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 11 O4* A A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 12 C4* A A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 13 C3* A A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 14 C2* A A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 13 15 ATOM 15 O3* A A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 16 H3* A A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 13 15 BRANCH 14 17 ATOM 17 O2* A A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 18 H2* A A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 14 17 BRANCH 12 19 ATOM 19 C5* A A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 19 20 ATOM 20 O5* A A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 21 H5* A A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 7 10 BRANCH 3 22 ATOM 22 N6 A A 1 4.568 0.812 5.310 0.00 0.00 -0.105 N ATOM 23 H61 A A 1 5.396 0.417 5.698 0.00 0.00 +0.000 HD ATOM 24 H62 A A 1 4.185 1.678 5.617 0.00 0.00 +0.000 HD ENDBRANCH 3 22 TORSDOF 6 ENDMDL MODEL 257 REMARK Name = DCSD000263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 -5.126 -5.929 0.00 0.00 +0.249 C ATOM 2 O LIG 1 -2.203 -5.226 -4.910 0.00 0.00 -0.278 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.863 -5.852 -7.210 0.00 0.00 +0.182 C ATOM 4 N LIG 1 -1.385 -7.041 -7.429 0.00 0.00 -0.077 NA BRANCH 3 5 ATOM 5 C LIG 1 -2.764 -5.208 -8.207 0.00 0.00 +0.114 A ATOM 6 N LIG 1 -3.307 -3.963 -7.955 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -4.062 -3.614 -8.973 0.00 0.00 +0.201 A ATOM 8 S LIG 1 -4.163 -4.735 -10.268 0.00 0.00 -0.048 S ATOM 9 C LIG 1 -3.112 -5.784 -9.411 0.00 0.00 +0.059 A BRANCH 7 10 ATOM 10 N LIG 1 -4.747 -2.443 -9.052 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -5.362 -2.231 -9.845 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -4.750 -1.768 -8.280 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 3 5 BRANCH 4 13 ATOM 13 O LIG 1 -0.598 -7.493 -6.360 0.00 0.00 -0.373 OA ATOM 14 C LIG 1 -0.120 -8.790 -6.683 0.00 0.00 +0.288 C ENDBRANCH 4 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 -0.126 -4.184 -6.247 0.00 0.00 -0.018 S BRANCH 15 20 ATOM 16 C LIG 1 -3.347 1.073 -4.895 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.311 -0.319 -5.025 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.112 -0.955 -5.415 0.00 0.00 +0.088 A ATOM 19 N LIG 1 -1.928 -2.320 -5.584 0.00 0.00 -0.232 NA ATOM 20 C LIG 1 -0.690 -2.554 -5.950 0.00 0.00 +0.143 A ATOM 21 S LIG 1 0.328 -1.189 -6.117 0.00 0.00 -0.060 S ATOM 22 C LIG 1 -0.984 -0.167 -5.662 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -1.013 1.231 -5.533 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.212 1.835 -5.146 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 258 REMARK Name = DCSD000264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.102 A ATOM 3 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.210 N ATOM 4 H LIG 1 -0.150 -1.207 4.910 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.246 A ATOM 6 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.102 A ATOM 8 C LIG 1 2.860 -0.878 1.641 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.007 -0.479 0.605 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.008 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 2.037 -1.910 6.290 0.00 0.00 -0.106 N ATOM 12 H LIG 1 2.991 -2.148 6.620 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.025 -1.990 7.266 0.00 0.00 +0.428 C ATOM 14 O LIG 1 -0.165 -1.754 7.098 0.00 0.00 -0.224 OA BRANCH 13 15 ATOM 15 O LIG 1 1.558 -2.377 8.466 0.00 0.00 -0.429 OA ATOM 16 C LIG 1 0.635 -2.499 9.554 0.00 0.00 +0.257 C ENDBRANCH 13 15 ENDBRANCH 5 11 BRANCH 9 17 ATOM 17 S LIG 1 2.685 -0.180 -1.020 0.00 0.00 -0.114 S BRANCH 17 18 ATOM 18 C LIG 1 4.422 -0.546 -0.691 0.00 0.00 +0.062 C BRANCH 18 19 ATOM 19 C LIG 1 5.256 -0.363 -1.954 0.00 0.00 +0.012 C ATOM 20 C LIG 1 6.724 -0.665 -1.691 0.00 0.00 +0.001 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 9 17 TORSDOF 5 ENDMDL MODEL 259 REMARK Name = DCSD000265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.741 -1.291 -0.064 0.00 0.00 +0.216 C ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 -0.543 -1.766 1.809 0.00 0.00 +0.151 P ATOM 3 O LIG 1 0.953 -2.031 1.928 0.00 0.00 -0.457 OA ATOM 4 O LIG 1 -1.056 -0.520 2.520 0.00 0.00 -0.355 OA ATOM 5 O LIG 1 -1.440 -2.993 1.928 0.00 0.00 -0.355 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 P LIG 1 -2.505 -0.715 -0.652 0.00 0.00 +0.151 P ATOM 7 O LIG 1 -2.815 0.425 0.309 0.00 0.00 -0.457 OA ATOM 8 O LIG 1 -2.257 -0.314 -2.101 0.00 0.00 -0.355 OA ATOM 9 O LIG 1 -3.340 -1.975 -0.452 0.00 0.00 -0.355 OA ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 O LIG 1 -0.639 -2.569 -0.705 0.00 0.00 -0.211 OA ATOM 11 H LIG 1 -1.359 -3.126 -0.365 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 0.397 -0.403 -0.597 0.00 0.00 +0.046 C BRANCH 12 13 ATOM 13 C LIG 1 0.445 1.010 -0.019 0.00 0.00 +0.024 C BRANCH 13 14 ATOM 14 C LIG 1 1.565 1.826 -0.667 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 N LIG 1 1.605 3.170 -0.101 0.00 0.00 -0.131 NA ATOM 16 H LIG 1 2.467 3.671 -0.140 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 0.740 3.615 0.117 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 260 REMARK Name = DCSD000266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.908 -0.198 -2.962 0.00 0.00 +0.170 C ATOM 2 O LIG 1 -1.316 1.142 -3.168 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -0.155 1.857 -3.637 0.00 0.00 +0.208 C ATOM 4 O LIG 1 1.044 1.073 -3.490 0.00 0.00 -0.331 OA ATOM 5 C LIG 1 -0.346 2.276 -5.116 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -1.039 -0.709 -1.476 0.00 0.00 +0.028 C ATOM 7 C LIG 1 0.309 -1.621 -1.239 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.988 -1.595 0.180 0.00 0.00 +0.006 C ATOM 9 C LIG 1 1.181 -0.122 0.889 0.00 0.00 +0.012 C ATOM 10 C LIG 1 1.372 -0.136 2.469 0.00 0.00 +0.012 C ATOM 11 C LIG 1 0.320 -1.115 3.233 0.00 0.00 -0.042 C ATOM 12 C LIG 1 -0.113 -2.204 2.446 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -0.472 -0.578 4.131 0.00 0.00 +0.029 C ATOM 14 C LIG 1 -0.690 0.750 4.681 0.00 0.00 +0.172 C ATOM 15 O LIG 1 -1.505 1.046 5.536 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 0.233 1.658 4.033 0.00 0.00 +0.069 C ATOM 17 C LIG 1 1.114 1.214 3.074 0.00 0.00 +0.011 C ATOM 18 C LIG 1 2.808 -0.637 2.828 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.008 0.632 0.471 0.00 0.00 -0.004 C ATOM 20 C LIG 1 0.202 -2.389 1.139 0.00 0.00 -0.000 C ATOM 21 C LIG 1 1.179 -1.023 -2.263 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -0.917 0.385 -0.503 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -2.328 -1.538 -1.218 0.00 0.00 +0.003 C ATOM 24 C LIG 1 0.568 -0.188 -3.216 0.00 0.00 +0.149 C ENDROOT BRANCH 3 25 ATOM 25 C LIG 1 -0.008 3.093 -2.807 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.095 3.630 -2.310 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.204 4.664 -1.385 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.184 5.156 -0.963 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -1.067 4.713 -1.378 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -1.119 3.811 -2.183 0.00 0.00 +0.000 A ENDBRANCH 3 25 BRANCH 1 32 ATOM 31 C LIG 1 -2.932 -0.842 -4.537 0.00 0.00 +0.075 C ATOM 32 C LIG 1 -1.512 -1.083 -4.021 0.00 0.00 +0.178 C ATOM 33 O LIG 1 -0.990 -2.034 -4.575 0.00 0.00 -0.293 OA ENDBRANCH 1 32 TORSDOF 2 ENDMDL MODEL 261 REMARK Name = DCSD000267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.872 -0.832 -0.631 0.00 0.00 -0.325 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.047 -1.692 -3.985 0.00 0.00 +0.223 C ATOM 3 O LIG 1 3.487 -1.845 -2.683 0.00 0.00 -0.319 OA ATOM 4 C LIG 1 3.417 -0.630 -1.931 0.00 0.00 +0.270 C ATOM 5 C LIG 1 2.595 0.428 -2.670 0.00 0.00 +0.238 C ATOM 6 C LIG 1 3.101 0.625 -4.102 0.00 0.00 +0.190 C ATOM 7 C LIG 1 3.229 -0.718 -4.843 0.00 0.00 +0.072 C ATOM 8 C LIG 1 3.853 -0.515 -6.229 0.00 0.00 +0.006 C BRANCH 2 9 ATOM 9 C LIG 1 3.990 -3.072 -4.611 0.00 0.00 +0.392 C ATOM 10 O LIG 1 5.115 -3.569 -4.899 0.00 0.00 -0.243 OA ATOM 11 O LIG 1 2.831 -3.547 -4.763 0.00 0.00 -0.243 OA ENDBRANCH 2 9 BRANCH 5 12 ATOM 12 O LIG 1 1.235 -0.010 -2.721 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 0.742 0.688 -3.176 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 6 14 ATOM 14 O LIG 1 4.358 1.296 -4.085 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 4.220 2.130 -3.609 0.00 0.00 +0.000 HD ENDBRANCH 6 14 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 3.620 -1.791 0.102 0.00 0.00 +0.189 C ATOM 17 C LIG 1 4.187 -1.125 1.360 0.00 0.00 +0.217 C ATOM 18 C LIG 1 4.770 -2.165 2.315 0.00 0.00 +0.240 C ATOM 19 C LIG 1 3.728 -3.248 2.596 0.00 0.00 +0.270 C ATOM 20 O LIG 1 3.327 -3.864 1.371 0.00 0.00 -0.317 OA ATOM 21 C LIG 1 2.696 -2.949 0.480 0.00 0.00 +0.250 C BRANCH 21 22 ATOM 22 C LIG 1 2.407 -3.725 -0.788 0.00 0.00 +0.394 C ATOM 23 O LIG 1 1.184 -3.809 -1.091 0.00 0.00 -0.243 OA ATOM 24 O LIG 1 3.422 -4.188 -1.380 0.00 0.00 -0.243 OA ENDBRANCH 21 22 BRANCH 17 25 ATOM 25 O LIG 1 5.189 -0.186 0.981 0.00 0.00 -0.217 OA ATOM 26 H LIG 1 5.875 -0.688 0.513 0.00 0.00 +0.000 HD ENDBRANCH 17 25 BRANCH 18 27 ATOM 27 O LIG 1 5.117 -1.521 3.545 0.00 0.00 -0.215 OA ATOM 28 H LIG 1 5.481 -2.211 4.118 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 O LIG 1 2.612 -2.648 3.246 0.00 0.00 -0.326 OA ATOM 30 C LIG 1 1.832 -3.614 3.935 0.00 0.00 +0.177 C ENDBRANCH 19 29 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 262 REMARK Name = DCSD000268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.791 -0.381 -1.588 0.00 0.00 +0.130 C ATOM 2 N LIG 1 0.872 -1.744 -1.483 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 0.381 -2.107 -0.376 0.00 0.00 -0.128 NA ATOM 4 C LIG 1 -0.037 -0.974 0.275 0.00 0.00 +0.191 C ATOM 5 N LIG 1 -0.594 -0.907 1.433 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.912 0.378 1.843 0.00 0.00 +0.203 C ATOM 7 N LIG 1 -0.713 1.495 1.198 0.00 0.00 -0.185 NA ATOM 8 C LIG 1 -0.121 1.520 -0.053 0.00 0.00 +0.285 C ATOM 9 O LIG 1 0.096 2.527 -0.715 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 0.235 0.192 -0.533 0.00 0.00 +0.116 C ENDROOT TORSDOF 0 ENDMDL MODEL 263 REMARK Name = DCSD000269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.062 -2.190 -2.290 0.00 0.00 -0.210 N ATOM 2 H LIG 1 -1.584 -1.824 -3.092 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.558 -3.452 -2.330 0.00 0.00 +0.192 C ATOM 4 S LIG 1 -2.373 -4.386 -3.705 0.00 0.00 -0.014 S BRANCH 3 5 ATOM 5 N LIG 1 -3.209 -3.935 -1.228 0.00 0.00 -0.102 N ATOM 6 H LIG 1 -3.594 -4.874 -1.221 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -3.336 -3.390 -0.383 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -2.165 -1.274 -1.136 0.00 0.00 +0.140 C BRANCH 8 10 ATOM 9 C LIG 1 -0.477 0.542 -0.812 0.00 0.00 -0.003 C ATOM 10 C LIG 1 -1.506 0.019 -1.489 0.00 0.00 -0.003 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 264 REMARK Name = DCSD000270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.347 -0.790 1.610 0.00 0.00 +0.078 C ATOM 2 N LIG 1 1.211 -1.577 1.057 0.00 0.00 -0.262 NA ATOM 3 C LIG 1 2.047 -1.079 -0.036 0.00 0.00 +0.191 C ATOM 4 C LIG 1 1.279 -0.870 -1.330 0.00 0.00 +0.172 C ATOM 5 N LIG 1 0.039 -0.124 -1.168 0.00 0.00 -0.279 N ATOM 6 C LIG 1 -0.884 -0.868 -1.630 0.00 0.00 +0.147 C ATOM 7 N LIG 1 -0.444 -2.067 -2.137 0.00 0.00 -0.133 NA ATOM 8 C LIG 1 -2.335 -0.550 -1.542 0.00 0.00 +0.074 C ATOM 9 C LIG 1 -0.136 0.883 -0.216 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -0.479 2.170 -0.639 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -0.611 3.188 0.305 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -0.399 2.923 1.659 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 -0.557 4.191 2.813 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.064 1.635 2.083 0.00 0.00 +0.014 A ATOM 15 N LIG 1 0.803 -2.145 -1.918 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 0.061 0.604 1.147 0.00 0.00 +0.034 A ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 -1.902 -2.347 4.903 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.595 -2.783 4.683 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.138 -2.275 3.610 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -0.436 -1.332 2.757 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -1.743 -0.897 2.977 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.476 -1.405 4.050 0.00 0.00 +0.000 A ENDBRANCH 1 20 TORSDOF 1 ENDMDL MODEL 265 REMARK Name = DCSD000271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.157 -3.470 3.686 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.889 -3.770 4.835 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 1.923 -5.540 5.497 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.593 -2.763 5.496 0.00 0.00 +0.015 A ATOM 5 C LIG 1 2.566 -1.457 5.008 0.00 0.00 +0.051 A ATOM 6 BR LIG 1 3.544 -0.129 5.949 0.00 0.00 -0.048 Br ATOM 7 C LIG 1 1.834 -1.157 3.858 0.00 0.00 +0.093 A ATOM 8 C LIG 1 1.130 -2.163 3.197 0.00 0.00 +0.013 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 1.798 0.162 3.349 0.00 0.00 -0.128 N ATOM 10 H LIG 1 2.341 0.869 3.798 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.306 0.339 2.498 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 0.335 -1.873 1.958 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 N LIG 1 -0.912 -1.190 2.259 0.00 0.00 -0.215 NA ATOM 14 H LIG 1 -1.480 -1.770 2.870 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.653 -0.928 1.048 0.00 0.00 +0.073 C ATOM 16 C LIG 1 -1.034 0.240 0.276 0.00 0.00 +0.020 C ATOM 17 C LIG 1 -1.834 0.568 -0.985 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -3.312 0.814 -0.683 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.926 -0.343 0.106 0.00 0.00 +0.034 C ATOM 20 C LIG 1 -3.126 -0.669 1.367 0.00 0.00 +0.020 C BRANCH 18 21 ATOM 21 O LIG 1 -3.431 2.024 0.063 0.00 0.00 -0.223 OA ATOM 22 H LIG 1 -4.379 2.171 0.205 0.00 0.00 +0.000 HD ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 5 ENDMDL MODEL 266 REMARK Name = DCSD000272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 -2.986 2.641 0.00 0.00 +0.189 C ATOM 2 O LIG 1 0.491 -3.587 2.949 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -3.617 -3.632 0.545 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -3.349 -4.907 0.047 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -2.164 -5.556 0.394 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -1.834 -7.129 -0.221 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -1.248 -4.931 1.240 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.516 -3.656 1.738 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -2.701 -3.006 1.391 0.00 0.00 +0.003 A ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 -0.844 -1.594 3.177 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -1.502 -1.674 4.545 0.00 0.00 +0.027 C BRANCH 10 12 ATOM 12 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 1.149 -1.534 3.584 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 0.816 -0.371 1.949 0.00 0.00 +0.060 C ATOM 15 C LIG 1 2.154 0.367 2.073 0.00 0.00 +0.018 C ATOM 16 C LIG 1 -0.266 0.596 1.455 0.00 0.00 +0.018 C ATOM 17 C LIG 1 0.962 -1.535 0.962 0.00 0.00 +0.018 C ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 267 REMARK Name = DCSD000273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.654 0.016 -1.728 0.00 0.00 +0.127 C ATOM 2 C LIG 1 1.908 1.325 -2.056 0.00 0.00 +0.170 C ATOM 3 C LIG 1 2.329 1.881 -3.421 0.00 0.00 +0.209 C ATOM 4 C LIG 1 3.856 2.032 -3.513 0.00 0.00 +0.168 C ATOM 5 C LIG 1 4.622 0.744 -3.175 0.00 0.00 +0.123 C ATOM 6 C LIG 1 4.181 0.189 -1.813 0.00 0.00 +0.046 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.177 -2.380 -2.178 0.00 0.00 +0.272 C ATOM 8 O LIG 1 2.492 -2.780 -1.059 0.00 0.00 -0.271 OA ATOM 9 N LIG 1 2.222 -1.058 -2.592 0.00 0.00 -0.202 N ATOM 10 H LIG 1 1.938 -0.836 -3.541 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 C LIG 1 1.662 -3.317 -3.264 0.00 0.00 +0.231 C BRANCH 11 12 ATOM 12 O LIG 1 1.560 -4.633 -2.746 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 0.938 -4.597 -2.000 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.560 -3.327 -4.507 0.00 0.00 +0.063 C BRANCH 14 15 ATOM 15 C LIG 1 3.998 -3.772 -4.217 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 N LIG 1 4.806 -3.748 -5.433 0.00 0.00 -0.131 NA ATOM 17 H LIG 1 5.793 -3.639 -5.338 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.380 -4.041 -6.285 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 5 19 ATOM 19 N LIG 1 6.074 0.953 -3.180 0.00 0.00 -0.130 NA ATOM 20 H LIG 1 6.635 0.312 -2.669 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 6.447 1.589 -3.847 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 22 ATOM 22 O LIG 1 1.697 3.140 -3.640 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 2.023 3.736 -2.949 0.00 0.00 +0.000 HD ENDBRANCH 3 22 BRANCH 4 24 ATOM 24 O LIG 1 4.239 2.503 -4.803 0.00 0.00 -0.327 OA BRANCH 24 25 ATOM 25 C LIG 1 4.878 3.768 -4.724 0.00 0.00 +0.270 C ATOM 26 O LIG 1 3.993 4.719 -4.136 0.00 0.00 -0.327 OA ATOM 27 C LIG 1 4.581 6.016 -4.018 0.00 0.00 +0.170 C ATOM 28 C LIG 1 4.920 6.573 -5.404 0.00 0.00 +0.213 C ATOM 29 C LIG 1 5.825 5.607 -6.170 0.00 0.00 +0.220 C ATOM 30 C LIG 1 5.263 4.186 -6.143 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 5.603 7.819 -5.286 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 6.423 7.640 -4.801 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.918 6.050 -7.525 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 5.015 6.043 -7.876 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 6.261 3.299 -6.647 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 7.029 3.389 -6.061 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 3.583 6.896 -3.271 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N LIG 1 3.297 6.329 -1.996 0.00 0.00 -0.129 NA ATOM 39 H LIG 1 2.945 6.918 -1.249 0.00 0.00 +0.000 HD ATOM 40 H LIG 1 3.248 5.321 -1.891 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 2 41 ATOM 41 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.327 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.064 1.232 -0.773 0.00 0.00 +0.268 C ATOM 43 O LIG 1 -0.432 2.589 -0.507 0.00 0.00 -0.326 OA ATOM 44 C LIG 1 -1.505 3.077 -1.317 0.00 0.00 +0.182 C ATOM 45 C LIG 1 -2.764 2.232 -1.091 0.00 0.00 +0.202 C ATOM 46 C LIG 1 -2.505 0.740 -1.368 0.00 0.00 +0.160 C ATOM 47 C LIG 1 -1.256 0.282 -0.597 0.00 0.00 +0.228 C BRANCH 46 48 ATOM 48 N LIG 1 -2.347 0.467 -2.800 0.00 0.00 -0.127 NA ATOM 49 H LIG 1 -1.864 -0.361 -3.063 0.00 0.00 +0.000 HD ATOM 50 H LIG 1 -2.893 1.001 -3.436 0.00 0.00 +0.000 HD ENDBRANCH 46 48 BRANCH 47 51 ATOM 51 O LIG 1 -1.566 0.230 0.798 0.00 0.00 -0.216 OA ATOM 52 H LIG 1 -2.290 -0.406 0.892 0.00 0.00 +0.000 HD ENDBRANCH 47 51 BRANCH 45 53 ATOM 53 O LIG 1 -3.834 2.713 -1.897 0.00 0.00 -0.219 OA ATOM 54 H LIG 1 -4.615 2.186 -1.664 0.00 0.00 +0.000 HD ENDBRANCH 45 53 BRANCH 44 55 ATOM 55 C LIG 1 -1.732 4.537 -0.935 0.00 0.00 +0.214 C BRANCH 55 56 ATOM 56 O LIG 1 -0.531 5.253 -1.158 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 -0.699 6.178 -0.908 0.00 0.00 +0.000 HD ENDBRANCH 55 56 ENDBRANCH 44 55 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 22 ENDMDL MODEL 268 REMARK Name = DCSD000274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.654 0.016 -1.728 0.00 0.00 +0.107 C ATOM 2 C LIG 1 1.908 1.325 -2.056 0.00 0.00 +0.150 C ATOM 3 C LIG 1 2.329 1.881 -3.421 0.00 0.00 +0.096 C ATOM 4 C LIG 1 3.856 2.032 -3.513 0.00 0.00 +0.148 C ATOM 5 C LIG 1 4.622 0.744 -3.175 0.00 0.00 +0.390 C ATOM 6 C LIG 1 4.181 0.189 -1.813 0.00 0.00 +0.199 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.177 -2.380 -2.178 0.00 0.00 +0.272 C ATOM 8 O LIG 1 2.492 -2.780 -1.059 0.00 0.00 -0.271 OA ATOM 9 N LIG 1 2.222 -1.058 -2.592 0.00 0.00 -0.202 N ATOM 10 H LIG 1 1.938 -0.836 -3.541 0.00 0.00 -0.020 HD BRANCH 7 11 ATOM 11 C LIG 1 1.662 -3.317 -3.264 0.00 0.00 +0.231 C BRANCH 11 12 ATOM 12 O LIG 1 1.560 -4.633 -2.746 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 0.938 -4.597 -2.000 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.560 -3.327 -4.507 0.00 0.00 +0.063 C BRANCH 14 15 ATOM 15 C LIG 1 3.998 -3.772 -4.217 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 N LIG 1 4.806 -3.748 -5.433 0.00 0.00 -0.131 NA ATOM 17 H LIG 1 5.793 -3.639 -5.338 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.380 -4.041 -6.285 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 5 19 ATOM 19 N LIG 1 6.074 0.953 -3.180 0.00 0.00 -0.130 NA ATOM 20 H LIG 1 6.635 0.312 -2.669 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 6.447 1.589 -3.847 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 22 ATOM 22 O LIG 1 1.697 3.140 -3.640 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 2.023 3.736 -2.949 0.00 0.00 -0.113 HD ENDBRANCH 3 22 BRANCH 4 24 ATOM 24 O LIG 1 4.239 2.503 -4.803 0.00 0.00 -0.327 OA BRANCH 24 25 ATOM 25 C LIG 1 4.878 3.768 -4.724 0.00 0.00 +0.270 C ATOM 26 O LIG 1 3.993 4.719 -4.136 0.00 0.00 -0.327 OA ATOM 27 C LIG 1 4.581 6.016 -4.018 0.00 0.00 +0.170 C ATOM 28 C LIG 1 4.920 6.573 -5.404 0.00 0.00 +0.213 C ATOM 29 C LIG 1 5.825 5.607 -6.170 0.00 0.00 +0.220 C ATOM 30 C LIG 1 5.263 4.186 -6.143 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 5.603 7.819 -5.286 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 6.423 7.640 -4.801 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.918 6.050 -7.525 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 5.015 6.043 -7.876 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 6.261 3.299 -6.647 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 7.029 3.389 -6.061 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 3.583 6.896 -3.271 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N LIG 1 3.297 6.329 -1.996 0.00 0.00 -0.129 NA ATOM 39 H LIG 1 2.945 6.918 -1.249 0.00 0.00 +0.000 HD ATOM 40 H LIG 1 3.248 5.321 -1.891 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 2 41 ATOM 41 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.327 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.064 1.232 -0.773 0.00 0.00 +0.155 C ATOM 43 O LIG 1 -0.432 2.589 -0.507 0.00 0.00 -0.326 OA ATOM 44 C LIG 1 -1.505 3.077 -1.317 0.00 0.00 +0.182 C ATOM 45 C LIG 1 -2.764 2.232 -1.091 0.00 0.00 +0.202 C ATOM 46 C LIG 1 -2.505 0.740 -1.368 0.00 0.00 +0.160 C ATOM 47 C LIG 1 -1.256 0.282 -0.597 0.00 0.00 +0.228 C BRANCH 46 48 ATOM 48 N LIG 1 -2.347 0.467 -2.800 0.00 0.00 -0.127 NA ATOM 49 H LIG 1 -1.864 -0.361 -3.063 0.00 0.00 +0.000 HD ATOM 50 H LIG 1 -2.893 1.001 -3.436 0.00 0.00 +0.000 HD ENDBRANCH 46 48 BRANCH 47 51 ATOM 51 O LIG 1 -1.566 0.230 0.798 0.00 0.00 -0.216 OA ATOM 52 H LIG 1 -2.290 -0.406 0.892 0.00 0.00 +0.000 HD ENDBRANCH 47 51 BRANCH 45 53 ATOM 53 O LIG 1 -3.834 2.713 -1.897 0.00 0.00 -0.219 OA ATOM 54 H LIG 1 -4.615 2.186 -1.664 0.00 0.00 +0.000 HD ENDBRANCH 45 53 BRANCH 44 55 ATOM 55 C LIG 1 -1.732 4.537 -0.935 0.00 0.00 +0.214 C BRANCH 55 56 ATOM 56 O LIG 1 -0.531 5.253 -1.158 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 -0.699 6.178 -0.908 0.00 0.00 +0.000 HD ENDBRANCH 55 56 ENDBRANCH 44 55 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 22 ENDMDL MODEL 269 REMARK Name = DCSD000275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 0.691 -0.905 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.469 -0.586 -0.981 0.00 0.00 -0.126 NA ATOM 3 N LIG 1 0.279 -1.047 0.285 0.00 0.00 -0.046 N ATOM 4 H LIG 1 0.532 -1.994 0.536 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -0.298 -0.085 1.193 0.00 0.00 -0.136 N ATOM 6 C LIG 1 -0.462 1.027 0.407 0.00 0.00 +0.141 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.617 -0.266 2.571 0.00 0.00 +0.020 N ATOM 8 H LIG 1 0.042 -0.929 3.003 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.510 0.624 3.079 0.00 0.00 +0.000 HD ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 270 REMARK Name = DCSD000276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.075 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.080 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.219 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 -0.140 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.212 C ATOM 8 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.765 3.009 2.135 0.00 0.00 +0.136 A ATOM 10 C LIG 1 2.253 2.172 1.131 0.00 0.00 -0.142 A ATOM 11 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.468 2.885 -0.332 0.00 0.00 +0.054 A ATOM 13 CL LIG 1 -0.360 2.836 -1.846 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -0.020 3.722 0.671 0.00 0.00 +0.032 A ATOM 15 C LIG 1 0.628 3.784 1.905 0.00 0.00 +0.001 A ENDBRANCH 1 11 BRANCH 2 16 ATOM 16 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 17 O LIG 1 4.515 3.776 -1.124 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 3.001 3.437 -2.843 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 3.083 4.818 -3.210 0.00 0.00 +0.209 C ATOM 20 C LIG 1 2.175 5.068 -4.395 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 8 21 ATOM 21 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 22 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 24 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 3 25 ATOM 25 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 O LIG 1 6.892 0.769 -0.953 0.00 0.00 -0.346 OA BRANCH 26 27 ATOM 27 C LIG 1 8.245 1.056 -1.294 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 9.145 0.702 -0.124 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 10.557 0.963 -0.487 0.00 0.00 -0.129 NA ATOM 30 H LIG 1 10.738 1.765 -1.033 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 11.247 0.449 -0.002 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 11 ENDMDL MODEL 271 REMARK Name = DCSD000277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.910 6.691 -0.690 0.00 0.00 +0.070 A ATOM 2 C LIG 1 -1.125 6.571 0.458 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.938 7.672 1.293 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.534 8.894 0.980 0.00 0.00 +0.193 A ATOM 5 C LIG 1 -2.318 9.014 -0.167 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.506 7.913 -1.002 0.00 0.00 +0.020 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.099 5.582 -1.531 0.00 0.00 -0.212 N ATOM 8 H LIG 1 -2.987 5.579 -2.020 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 9 C LIG 1 -3.234 3.028 -2.237 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.844 3.221 -2.175 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -1.289 4.461 -1.833 0.00 0.00 +0.073 A ATOM 12 C LIG 1 0.088 4.619 -1.780 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.868 3.520 -2.075 0.00 0.00 +0.100 A ATOM 14 N LIG 1 0.373 2.306 -2.410 0.00 0.00 -0.244 NA ATOM 15 C LIG 1 -0.964 2.156 -2.460 0.00 0.00 +0.083 A ATOM 16 C LIG 1 -1.515 0.924 -2.800 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -2.898 0.732 -2.862 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 -3.534 -0.809 -3.289 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -3.759 1.785 -2.580 0.00 0.00 +0.011 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 O LIG 1 -1.361 9.980 1.785 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 -1.841 10.743 1.425 0.00 0.00 +0.000 HD ENDBRANCH 4 20 BRANCH 3 22 ATOM 22 C LIG 1 -0.096 7.526 2.517 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 N LIG 1 1.203 8.129 2.363 0.00 0.00 -0.269 NA BRANCH 23 24 ATOM 24 C LIG 1 1.990 8.024 3.600 0.00 0.00 +0.072 C ATOM 25 C LIG 1 1.304 8.708 4.734 0.00 0.00 +0.019 C ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 1.946 7.517 1.252 0.00 0.00 +0.072 C ATOM 27 C LIG 1 3.290 8.144 1.095 0.00 0.00 +0.019 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7 ENDMDL MODEL 272 REMARK Name = DCSD000278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.771 1.209 -1.566 0.00 0.00 +0.004 A ATOM 2 C LIG 1 3.039 0.434 -0.662 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.655 0.600 -0.525 0.00 0.00 +0.227 A ATOM 4 N LIG 1 0.971 -0.268 0.339 0.00 0.00 -0.037 NA ATOM 5 C LIG 1 -0.030 0.093 1.098 0.00 0.00 +0.327 C ATOM 6 C LIG 1 -0.600 1.472 1.139 0.00 0.00 +0.117 A ATOM 7 C LIG 1 -0.742 2.230 -0.026 0.00 0.00 +0.153 A ATOM 8 O LIG 1 -0.330 1.774 -1.254 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.357 3.485 0.013 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -1.801 4.002 1.228 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -1.640 3.263 2.399 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -2.168 3.915 3.902 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -1.046 2.000 2.357 0.00 0.00 +0.022 A ATOM 14 C LIG 1 1.026 1.562 -1.322 0.00 0.00 +0.188 A ATOM 15 C LIG 1 1.747 2.327 -2.244 0.00 0.00 +0.041 A ATOM 16 C LIG 1 3.124 2.153 -2.359 0.00 0.00 +0.003 A ENDROOT BRANCH 5 17 ATOM 17 N LIG 1 -0.593 -0.807 1.882 0.00 0.00 -0.188 N ATOM 18 C LIG 1 0.201 -1.670 2.756 0.00 0.00 +0.221 C ATOM 19 C LIG 1 -0.490 -1.824 4.111 0.00 0.00 +0.140 C ATOM 20 N LIG 1 -1.876 -2.278 3.965 0.00 0.00 -0.209 NA ATOM 21 H LIG 1 -2.306 -2.327 4.888 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -2.631 -1.330 3.141 0.00 0.00 +0.140 C ATOM 23 C LIG 1 -2.007 -1.161 1.756 0.00 0.00 +0.221 C ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 273 REMARK Name = DCSD000279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.619 -3.651 4.320 0.00 0.00 +0.264 C ATOM 2 O LIG 1 5.107 -2.716 4.952 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 3.320 -3.718 3.862 0.00 0.00 -0.194 N ATOM 4 H LIG 1 2.996 -4.523 3.347 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 2.347 -2.652 4.085 0.00 0.00 +0.200 C ATOM 6 C LIG 1 2.565 -1.401 3.217 0.00 0.00 +0.153 C ATOM 7 S LIG 1 2.233 0.207 4.028 0.00 0.00 -0.118 S ATOM 8 C LIG 1 0.518 0.368 3.321 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -0.476 0.040 4.448 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.301 1.819 2.879 0.00 0.00 +0.013 C ATOM 11 CA LIG 1 0.415 -0.665 2.171 0.00 0.00 +0.189 C ATOM 12 N LIG 1 1.318 -1.739 2.533 0.00 0.00 -0.259 N ATOM 13 C LIG 1 1.032 -2.828 3.301 0.00 0.00 +0.249 C ATOM 14 O LIG 1 0.059 -3.542 3.385 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 0.800 -0.111 0.809 0.00 0.00 +0.383 C ATOM 16 OXT LIG 1 -0.086 -0.235 -0.083 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 1.951 0.403 0.741 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 CA LIG 1 5.425 -4.876 3.902 0.00 0.00 +0.192 C BRANCH 18 20 ATOM 19 C LIG 1 5.843 -5.533 1.509 0.00 0.00 +0.001 A ATOM 20 C LIG 1 6.110 -4.670 2.572 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.010 -3.617 2.407 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.643 -3.427 1.178 0.00 0.00 +0.042 A ATOM 23 C LIG 1 7.376 -4.290 0.115 0.00 0.00 +0.196 A ATOM 24 C LIG 1 6.477 -5.343 0.281 0.00 0.00 +0.042 A BRANCH 23 25 ATOM 25 O LIG 1 7.995 -4.105 -1.083 0.00 0.00 -0.287 OA ATOM 26 H LIG 1 8.587 -3.337 -1.041 0.00 0.00 +0.000 HD ENDBRANCH 23 25 ENDBRANCH 18 20 BRANCH 18 27 ATOM 27 N LIG 1 6.367 -5.175 4.953 0.00 0.00 -0.118 NA ATOM 28 H1 LIG 1 6.109 -4.986 5.906 0.00 0.00 +0.000 HD ATOM 29 H2 LIG 1 7.167 -5.745 4.741 0.00 0.00 +0.000 HD ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 274 REMARK Name = DCSD000280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.407 -3.526 3.932 0.00 0.00 +0.520 C ATOM 2 N UNK A 1 0.009 -3.829 5.230 0.00 0.00 +0.134 N ATOM 3 H UNK A 1 0.134 -3.109 5.937 0.00 0.00 +0.000 HD ATOM 4 H UNK A 1 0.201 -4.789 5.506 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N UNK A 1 -0.569 -4.540 2.981 0.00 0.00 -0.088 N ATOM 6 H UNK A 1 -0.877 -4.290 2.045 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C UNK A 1 -0.319 -5.948 3.289 0.00 0.00 +0.220 C BRANCH 7 8 ATOM 8 C UNK A 1 -0.637 -6.867 2.114 0.00 0.00 +0.049 C BRANCH 8 9 ATOM 9 C UNK A 1 -2.100 -6.756 1.660 0.00 0.00 +0.037 C BRANCH 9 10 ATOM 10 C UNK A 1 -2.404 -7.637 0.442 0.00 0.00 +0.201 C BRANCH 10 13 ATOM 11 C UNK A 0 -4.509 -8.586 -0.490 0.00 0.00 +0.422 C ATOM 12 O UNK A 0 -4.067 -9.702 -0.744 0.00 0.00 -0.225 OA ATOM 13 N UNK A 1 -3.799 -7.547 0.071 0.00 0.00 -0.159 N ATOM 14 H UNK A 1 -4.281 -6.669 0.232 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 15 O UNK A 0 -5.796 -8.190 -0.725 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C UNK A 0 -6.656 -9.174 -1.309 0.00 0.00 +0.237 C BRANCH 16 20 ATOM 17 C UNK A 0 -10.558 -7.477 -1.855 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -9.606 -7.376 -2.869 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -8.337 -7.928 -2.691 0.00 0.00 -0.001 A ATOM 20 C UNK A 0 -8.021 -8.581 -1.500 0.00 0.00 +0.021 A ATOM 21 C UNK A 0 -8.973 -8.682 -0.486 0.00 0.00 -0.001 A ATOM 22 C UNK A 0 -10.242 -8.130 -0.663 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 23 ATOM 23 C UNK A 1 -1.516 -7.320 -0.775 0.00 0.00 +0.384 C ATOM 24 O UNK A 1 -0.810 -8.292 -1.173 0.00 0.00 -0.244 OA ATOM 25 O UNK A 1 -1.592 -6.148 -1.238 0.00 0.00 -0.244 OA ENDBRANCH 10 23 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 N UNK A 1 -0.652 -2.183 3.618 0.00 0.00 +0.071 N ATOM 27 H UNK A 1 -0.522 -1.475 4.338 0.00 0.00 +0.000 HD BRANCH 26 28 ATOM 28 S UNK A 1 -1.144 -1.632 2.076 0.00 0.00 +0.156 S ATOM 29 O UNK A 1 -1.372 -0.208 2.229 0.00 0.00 -0.132 OA ATOM 30 O UNK A 1 -0.158 -2.150 1.148 0.00 0.00 -0.132 OA BRANCH 28 31 ATOM 31 C UNK A 1 -2.672 -2.399 1.675 0.00 0.00 +0.135 A ATOM 32 C UNK A 1 -2.998 -2.649 0.332 0.00 0.00 -0.003 A ATOM 33 C UNK A 1 -2.046 -2.264 -0.758 0.00 0.00 +0.032 C ATOM 34 C UNK A 1 -4.210 -3.254 -0.003 0.00 0.00 +0.009 A ATOM 35 C UNK A 1 -4.582 -3.527 -1.421 0.00 0.00 +0.145 C ATOM 36 C UNK A 1 -5.065 -3.600 1.026 0.00 0.00 +0.130 A ATOM 37 O UNK A 1 -6.285 -4.197 0.848 0.00 0.00 -0.483 OA ATOM 38 C UNK A 1 -6.735 -4.548 2.189 0.00 0.00 +0.137 C ATOM 39 C UNK A 1 -8.208 -4.151 2.299 0.00 0.00 +0.044 C ATOM 40 C UNK A 1 -6.591 -6.067 2.346 0.00 0.00 +0.044 C ATOM 41 C UNK A 1 -5.872 -3.784 3.220 0.00 0.00 +0.071 C ATOM 42 C UNK A 1 -4.751 -3.356 2.352 0.00 0.00 +0.012 A ATOM 43 C UNK A 1 -3.557 -2.751 2.699 0.00 0.00 -0.003 A ATOM 44 C UNK A 1 -3.245 -2.483 4.133 0.00 0.00 -0.080 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 13 ENDMDL MODEL 275 REMARK Name = DCSD000281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.755 -2.175 4.575 0.00 0.00 +0.109 A ATOM 2 C LIG 1 3.591 -1.642 5.534 0.00 0.00 +0.175 A ATOM 3 N LIG 1 4.669 -2.285 6.030 0.00 0.00 -0.213 NA ATOM 4 C LIG 1 4.884 -3.512 5.518 0.00 0.00 +0.141 A ATOM 5 N LIG 1 4.145 -4.140 4.583 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 3.084 -3.440 4.132 0.00 0.00 +0.106 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.304 -0.346 6.028 0.00 0.00 -0.107 N ATOM 8 H LIG 1 3.928 0.068 6.686 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.539 0.160 5.637 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 C LIG 1 1.554 -1.455 4.024 0.00 0.00 +0.354 C BRANCH 10 14 ATOM 11 C LIG 1 -0.857 -4.136 1.885 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -0.887 -4.141 3.276 0.00 0.00 +0.065 C ATOM 13 C LIG 1 -0.081 -3.247 3.966 0.00 0.00 +0.204 C ATOM 14 N LIG 1 0.708 -2.397 3.293 0.00 0.00 -0.164 NA ATOM 15 C LIG 1 0.756 -2.371 1.954 0.00 0.00 +0.290 C ATOM 16 C LIG 1 -0.087 -3.224 5.456 0.00 0.00 +0.108 C ATOM 17 C LIG 1 -0.028 -3.244 1.212 0.00 0.00 +0.076 C ENDBRANCH 10 14 ENDBRANCH 1 10 BRANCH 4 18 ATOM 18 C LIG 1 6.066 -4.254 6.042 0.00 0.00 +0.066 C BRANCH 18 19 ATOM 19 C LIG 1 5.665 -5.345 7.047 0.00 0.00 +0.008 C ATOM 20 C LIG 1 6.869 -6.123 7.554 0.00 0.00 +0.001 C ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 5 ENDMDL MODEL 276 REMARK Name = DCSD000282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.116 0.627 -1.055 0.00 0.00 +0.000 N ATOM 2 N LIG 1 0.023 -0.641 -0.954 0.00 0.00 +0.000 N ATOM 3 C LIG 1 -0.051 -1.643 -2.023 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.081 -1.008 0.427 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.162 -2.444 0.850 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.084 0.022 1.292 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.035 1.182 0.411 0.00 0.00 +0.000 A ATOM 8 O LIG 1 0.117 2.366 0.657 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 0.501 2.891 -4.574 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.607 2.063 -4.395 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.735 1.312 -3.227 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.245 1.388 -2.237 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.353 2.216 -2.416 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.482 2.967 -3.584 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 6 15 ATOM 15 N LIG 1 -0.158 0.150 2.631 0.00 0.00 +0.000 N ATOM 16 C LIG 1 0.910 0.794 3.405 0.00 0.00 +0.000 C BRANCH 15 17 ATOM 17 C LIG 1 -1.264 -0.416 3.419 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 S LIG 1 -2.774 0.533 3.378 0.00 0.00 +0.000 S ATOM 19 O LIG 1 -3.132 0.547 1.961 0.00 0.00 -0.330 OA ATOM 20 O LIG 1 -2.382 1.827 3.930 0.00 0.00 -0.330 OA ATOM 21 O LIG 1 -3.672 -0.249 4.226 0.00 0.00 -0.330 OA ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 277 REMARK Name = DCSD000285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.462 0.730 -2.949 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.414 0.108 -1.515 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -0.096 -0.174 -1.095 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.984 1.150 -0.701 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -2.279 0.928 0.165 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.218 -0.161 1.399 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -3.513 -0.987 1.214 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -3.994 -1.829 1.952 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -4.084 -0.634 -0.055 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.068 -1.017 1.129 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.182 0.539 2.774 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.384 0.370 -0.631 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -0.050 2.042 0.009 0.00 0.00 -0.000 C ATOM 14 C LIG 1 1.302 2.065 0.120 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -0.199 -1.035 0.091 0.00 0.00 -0.003 C ATOM 16 C LIG 1 2.175 1.153 -0.512 0.00 0.00 -0.038 C ATOM 17 C LIG 1 3.251 0.712 0.097 0.00 0.00 +0.034 C ATOM 18 C LIG 1 3.963 -0.558 0.074 0.00 0.00 +0.195 C ATOM 19 O LIG 1 4.969 -0.828 0.705 0.00 0.00 -0.287 OA ATOM 20 C LIG 1 3.256 -1.440 -0.834 0.00 0.00 +0.038 C ATOM 21 C LIG 1 2.261 -1.135 -1.438 0.00 0.00 -0.020 C ENDROOT TORSDOF 0 ENDMDL MODEL 278 REMARK Name = DCSD000286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.917 0.631 2.899 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.788 -0.320 2.434 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.386 -1.473 1.403 0.00 0.00 +0.011 C ATOM 4 C LIG 1 1.071 -1.349 -0.133 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.436 -0.889 -0.560 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.618 -0.325 -2.053 0.00 0.00 -0.006 C ATOM 7 C LIG 1 0.539 0.825 -2.528 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -0.073 2.173 -2.395 0.00 0.00 +0.060 C ATOM 9 C LIG 1 -1.395 2.761 -2.308 0.00 0.00 +0.150 C ATOM 10 O LIG 1 -1.654 3.950 -2.301 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -2.344 1.680 -2.231 0.00 0.00 +0.065 C ATOM 12 C LIG 1 1.714 0.571 -1.713 0.00 0.00 -0.004 C ATOM 13 C LIG 1 -1.943 0.370 -2.157 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -0.548 -1.526 -3.058 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -0.809 0.095 0.466 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.950 -0.347 -0.746 0.00 0.00 -0.005 C ATOM 17 C LIG 1 0.793 -2.686 2.000 0.00 0.00 -0.002 C ATOM 18 C LIG 1 0.203 -2.555 3.215 0.00 0.00 +0.033 C ATOM 19 C LIG 1 0.244 -1.189 3.583 0.00 0.00 +0.152 C ATOM 20 O LIG 1 -0.492 -0.731 4.486 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 -0.292 0.333 1.695 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 279 REMARK Name = DCSD000287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.295 -1.041 5.390 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -5.416 -0.280 4.621 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -4.453 -0.913 3.823 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -3.527 -0.093 3.013 0.00 0.00 +0.195 C ATOM 5 O LIG 1 -3.599 1.129 3.040 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 -2.514 -0.761 2.168 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -2.434 -2.158 2.141 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -3.351 -3.033 2.950 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -1.462 -2.764 1.329 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.590 -1.991 0.562 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.678 -0.603 0.597 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.638 0.015 1.398 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.367 -2.309 3.790 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -5.260 -3.061 4.570 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -6.218 -2.431 5.364 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 280 REMARK Name = DCSD000288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.312 0.040 -0.334 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.879 -1.308 -0.011 0.00 0.00 +0.256 C ATOM 3 O LIG 1 0.531 -1.590 0.043 0.00 0.00 -0.336 OA ATOM 4 C LIG 1 -0.274 -0.817 -0.855 0.00 0.00 +0.163 C ATOM 5 C LIG 1 -0.108 0.724 -0.630 0.00 0.00 +0.191 C ATOM 6 O LIG 1 -0.698 1.162 0.633 0.00 0.00 -0.334 OA ATOM 7 C LIG 1 -2.059 0.897 0.792 0.00 0.00 +0.253 C ATOM 8 C LIG 1 -2.612 -0.303 0.217 0.00 0.00 +0.150 C ATOM 9 N LIG 1 -3.971 -0.746 0.414 0.00 0.00 -0.128 NA ATOM 10 C LIG 1 -1.672 -1.036 -0.520 0.00 0.00 +0.050 C ATOM 11 C LIG 1 1.346 1.081 -0.626 0.00 0.00 +0.196 C ATOM 12 O LIG 1 1.703 2.240 -0.944 0.00 0.00 -0.219 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.068 0.916 0.884 0.00 0.00 +0.108 C ATOM 14 N LIG 1 3.639 0.275 -0.349 0.00 0.00 -0.210 NA ENDBRANCH 1 14 BRANCH 2 15 ATOM 15 O LIG 1 2.790 -2.222 0.465 0.00 0.00 -0.302 OA BRANCH 15 16 ATOM 16 C LIG 1 2.478 -3.530 0.365 0.00 0.00 +0.273 C ATOM 17 O LIG 1 1.512 -3.938 -0.549 0.00 0.00 -0.302 OA ATOM 18 C LIG 1 1.156 -5.274 -0.690 0.00 0.00 +0.258 C ATOM 19 C LIG 1 1.787 -6.296 0.117 0.00 0.00 +0.181 C ATOM 20 N LIG 1 1.383 -7.690 -0.068 0.00 0.00 -0.125 NA ATOM 21 C LIG 1 2.799 -5.920 1.083 0.00 0.00 +0.210 C ATOM 22 O LIG 1 3.345 -6.807 1.782 0.00 0.00 -0.218 OA ATOM 23 C LIG 1 3.142 -4.513 1.199 0.00 0.00 +0.240 C ATOM 24 O LIG 1 4.009 -4.115 2.015 0.00 0.00 -0.215 OA BRANCH 18 25 ATOM 25 O LIG 1 0.201 -5.654 -1.597 0.00 0.00 -0.327 OA ATOM 26 C LIG 1 -0.295 -4.546 -2.282 0.00 0.00 +0.177 C ENDBRANCH 18 25 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 7 27 ATOM 27 O LIG 1 -2.806 1.602 1.703 0.00 0.00 -0.328 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.268 2.723 2.229 0.00 0.00 +0.168 C ATOM 29 C LIG 1 -1.650 2.720 3.571 0.00 0.00 +0.212 C ATOM 30 O LIG 1 -1.635 1.643 4.216 0.00 0.00 -0.218 OA ATOM 31 C LIG 1 -1.055 3.966 4.128 0.00 0.00 +0.202 C ATOM 32 O LIG 1 -0.520 3.987 5.263 0.00 0.00 -0.219 OA ATOM 33 C LIG 1 -1.083 5.209 3.351 0.00 0.00 +0.126 C ATOM 34 N LIG 1 -0.547 6.486 3.771 0.00 0.00 -0.130 NA ATOM 35 C LIG 1 -1.714 5.033 2.092 0.00 0.00 +0.043 C ATOM 36 C LIG 1 -2.318 3.938 1.428 0.00 0.00 +0.123 C ATOM 37 N LIG 1 -2.886 4.027 0.105 0.00 0.00 -0.130 NA ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 6 ENDMDL MODEL 281 REMARK Name = DCSD000289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 3.978 -0.476 0.00 0.00 -0.000 C ATOM 2 C LIG 1 0.374 2.554 0.106 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.047 1.258 -0.591 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.178 -0.068 0.419 0.00 0.00 +0.174 C ATOM 5 O LIG 1 -1.364 0.151 1.243 0.00 0.00 -0.218 OA ATOM 6 O LIG 1 -2.473 -0.748 0.829 0.00 0.00 -0.197 OA ATOM 7 C LIG 1 -2.581 -0.763 -0.610 0.00 0.00 +0.222 C ATOM 8 O LIG 1 -1.482 -1.527 -1.142 0.00 0.00 -0.303 OA ATOM 9 C LIG 1 -2.457 0.582 -1.172 0.00 0.00 +0.059 C ATOM 10 C LIG 1 -3.901 -1.454 -1.001 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -0.301 -1.417 -0.326 0.00 0.00 +0.349 C ATOM 12 O LIG 1 0.879 -1.624 -1.127 0.00 0.00 -0.431 OA ATOM 13 C LIG 1 2.119 -1.500 -0.586 0.00 0.00 +0.318 C ATOM 14 O LIG 1 3.125 -1.800 -1.222 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 2.194 -0.981 0.802 0.00 0.00 +0.098 C ATOM 16 C LIG 1 3.512 -1.264 1.585 0.00 0.00 +0.011 C ATOM 17 C LIG 1 1.037 -0.235 1.414 0.00 0.00 +0.057 C ATOM 18 C LIG 1 1.440 1.122 1.790 0.00 0.00 -0.001 C ATOM 19 C LIG 1 -1.374 1.401 -1.195 0.00 0.00 +0.004 C ATOM 20 C LIG 1 1.157 2.337 1.261 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 282 REMARK Name = DCSD000290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.473 -6.700 -0.160 0.00 0.00 +0.272 C ATOM 2 O LIG 1 3.877 -7.296 -1.167 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.448 -7.277 1.118 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.093 -6.684 1.864 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.042 A ATOM 10 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.200 A ATOM 11 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.094 A ATOM 12 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A BRANCH 10 15 ATOM 15 O LIG 1 5.141 -4.593 -1.077 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 5.315 -5.543 -0.988 0.00 0.00 +0.000 HD ENDBRANCH 10 15 ENDBRANCH 1 11 BRANCH 3 17 ATOM 17 C LIG 1 3.854 -8.579 1.505 0.00 0.00 +0.080 A ATOM 18 C LIG 1 3.754 -8.974 2.839 0.00 0.00 +0.092 A ATOM 19 C LIG 1 4.155 -10.255 3.218 0.00 0.00 +0.291 A ATOM 20 C LIG 1 4.655 -11.141 2.264 0.00 0.00 +0.075 A ATOM 21 C LIG 1 4.755 -10.745 0.930 0.00 0.00 +0.008 A ATOM 22 C LIG 1 4.355 -9.464 0.550 0.00 0.00 +0.017 A BRANCH 19 23 ATOM 23 N LIG 1 4.051 -10.658 4.576 0.00 0.00 +0.081 N ATOM 24 O LIG 1 3.599 -9.846 5.419 0.00 0.00 +0.042 OA ATOM 25 O LIG 1 4.416 -11.815 4.896 0.00 0.00 -0.576 OA ENDBRANCH 19 23 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 283 REMARK Name = DCSD000291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.837 -6.147 1.011 0.00 0.00 +0.317 C ATOM 2 O LIG 1 4.545 -7.085 0.667 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.558 -6.298 1.800 0.00 0.00 +0.110 C BRANCH 3 4 ATOM 4 C LIG 1 1.837 -7.610 1.494 0.00 0.00 +0.012 C BRANCH 4 5 ATOM 5 C LIG 1 1.381 -7.783 0.040 0.00 0.00 +0.001 C BRANCH 5 6 ATOM 6 C LIG 1 0.350 -6.746 -0.410 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -0.076 -6.986 -1.860 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -1.168 -6.026 -2.344 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -0.791 -4.540 -2.365 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 0.418 -4.226 -3.248 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 0.769 -2.737 -3.200 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 2.000 -2.430 -4.056 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 2.335 -0.938 -4.030 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 3.543 -0.568 -4.897 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 4.815 -1.335 -4.524 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 6.022 -0.962 -5.390 0.00 0.00 +0.000 C ATOM 17 C LIG 1 7.282 -1.741 -5.047 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 O LIG 1 4.067 -4.829 0.749 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 5.253 -4.543 0.001 0.00 0.00 +0.245 C BRANCH 19 20 ATOM 20 C LIG 1 5.358 -3.036 -0.202 0.00 0.00 +0.243 C BRANCH 20 24 ATOM 21 C LIG 1 8.555 -3.908 -1.102 0.00 0.00 +0.308 C ATOM 22 C LIG 1 7.754 -4.190 -2.296 0.00 0.00 +0.384 C ATOM 23 O LIG 1 6.598 -3.461 -2.223 0.00 0.00 -0.436 OA ATOM 24 C LIG 1 6.587 -2.670 -1.019 0.00 0.00 +0.267 C ATOM 25 O LIG 1 8.065 -4.948 -3.197 0.00 0.00 -0.241 OA ATOM 26 C LIG 1 7.867 -3.029 -0.376 0.00 0.00 +0.261 C BRANCH 26 27 ATOM 27 O LIG 1 8.238 -2.517 0.833 0.00 0.00 -0.284 OA ATOM 28 H LIG 1 7.571 -1.897 1.161 0.00 0.00 +0.000 HD ENDBRANCH 26 27 BRANCH 21 29 ATOM 29 O LIG 1 9.760 -4.471 -0.829 0.00 0.00 -0.276 OA ATOM 30 H LIG 1 10.028 -5.081 -1.535 0.00 0.00 +0.000 HD ENDBRANCH 21 29 ENDBRANCH 20 24 BRANCH 20 31 ATOM 31 O LIG 1 4.193 -2.595 -0.897 0.00 0.00 -0.215 OA ATOM 32 H LIG 1 4.277 -1.634 -0.993 0.00 0.00 +0.000 HD ENDBRANCH 20 31 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 21 ENDMDL MODEL 284 REMARK Name = DCSD000292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.993 0.741 6.653 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.642 -0.095 7.561 0.00 0.00 -0.013 A ATOM 3 C LIG 1 2.034 -1.376 7.173 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.777 -1.821 5.876 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.128 -0.985 4.968 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.736 0.296 5.356 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.916 0.381 8.948 0.00 0.00 +0.115 C BRANCH 7 8 ATOM 8 C LIG 1 3.258 1.079 9.103 0.00 0.00 +0.265 C ATOM 9 O LIG 1 4.027 1.291 8.170 0.00 0.00 -0.271 OA ATOM 10 N LIG 1 3.517 1.450 10.405 0.00 0.00 -0.087 N ATOM 11 H LIG 1 4.380 1.926 10.650 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.836 1.246 11.130 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 0.874 -1.422 3.695 0.00 0.00 -0.473 OA BRANCH 13 14 ATOM 14 C LIG 1 0.842 -0.431 2.673 0.00 0.00 +0.239 C BRANCH 14 15 ATOM 15 C LIG 1 1.310 -1.058 1.363 0.00 0.00 +0.213 C BRANCH 15 16 ATOM 16 O LIG 1 0.419 -2.122 1.025 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.704 -2.452 0.160 0.00 0.00 +0.000 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 2.743 -1.588 1.426 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 3.679 -0.532 1.737 0.00 0.00 -0.217 NA ATOM 20 H LIG 1 3.619 0.205 1.029 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 5.051 -1.032 1.776 0.00 0.00 +0.073 C ATOM 22 C LIG 1 6.007 0.136 1.581 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.288 -1.737 3.104 0.00 0.00 +0.019 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 9 ENDMDL MODEL 285 REMARK Name = DCSD000293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 1.035 -1.761 0.00 0.00 +0.190 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.237 4.812 -3.116 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.104 3.847 -2.605 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.602 2.621 -2.166 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.234 2.362 -2.237 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.366 3.328 -2.748 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.868 4.553 -3.188 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 1.695 0.042 -1.985 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 1.372 -0.968 -2.848 0.00 0.00 +0.135 A ATOM 10 C LIG 1 2.119 -1.181 -4.006 0.00 0.00 +0.012 A ATOM 11 C LIG 1 3.289 -0.312 -4.331 0.00 0.00 +0.034 C ATOM 12 C LIG 1 1.775 -2.216 -4.877 0.00 0.00 -0.001 A ATOM 13 C LIG 1 0.685 -3.036 -4.589 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -0.062 -2.823 -3.431 0.00 0.00 +0.003 A ATOM 15 C LIG 1 0.281 -1.789 -2.560 0.00 0.00 +0.037 A ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 C LIG 1 0.299 1.021 -0.273 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -0.833 1.978 0.099 0.00 0.00 +0.093 C BRANCH 17 18 ATOM 18 N LIG 1 -2.037 1.653 -0.627 0.00 0.00 -0.216 NA ATOM 19 H LIG 1 -2.327 0.695 -0.410 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -3.130 2.559 -0.282 0.00 0.00 +0.107 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 286 REMARK Name = DCSD000295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.240 6.400 -1.488 0.00 0.00 +0.052 A ATOM 2 C LIG 1 0.469 5.628 -0.566 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.103 5.269 0.667 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.638 4.402 1.666 0.00 0.00 +0.198 C ATOM 5 O LIG 1 1.979 4.957 1.846 0.00 0.00 -0.440 OA ATOM 6 C LIG 1 2.978 4.087 1.490 0.00 0.00 +0.342 C ATOM 7 O LIG 1 4.174 4.289 1.539 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 2.316 2.871 1.042 0.00 0.00 +0.076 A ATOM 9 C LIG 1 2.897 1.704 0.582 0.00 0.00 +0.006 A ATOM 10 C LIG 1 2.044 0.666 0.206 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.650 0.819 0.297 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.092 2.012 0.766 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.047 4.370 3.018 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -1.349 4.864 3.154 0.00 0.00 +0.146 A ATOM 15 O LIG 1 -2.061 5.423 2.121 0.00 0.00 -0.454 OA ATOM 16 C LIG 1 -2.012 4.806 4.385 0.00 0.00 +0.052 A ATOM 17 C LIG 1 -1.374 4.263 5.498 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -0.077 3.775 5.382 0.00 0.00 +0.015 A ATOM 19 C LIG 1 0.582 3.826 4.152 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.946 3.038 1.138 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -1.402 5.706 0.949 0.00 0.00 +0.145 A ATOM 22 C LIG 1 -2.116 6.473 0.022 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -1.534 6.821 -1.195 0.00 0.00 +0.018 A ENDROOT BRANCH 1 24 ATOM 24 N LIG 1 0.353 6.749 -2.719 0.00 0.00 -0.285 N ATOM 25 C LIG 1 -0.241 7.859 -3.482 0.00 0.00 +0.117 C BRANCH 24 29 ATOM 26 C LIG 1 3.225 4.514 -4.842 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.526 5.806 -4.410 0.00 0.00 +0.001 A ATOM 28 C LIG 1 2.575 6.546 -3.708 0.00 0.00 +0.015 A ATOM 29 C LIG 1 1.323 5.994 -3.436 0.00 0.00 +0.052 A ATOM 30 C LIG 1 1.022 4.701 -3.867 0.00 0.00 +0.015 A ATOM 31 C LIG 1 1.974 3.962 -4.570 0.00 0.00 +0.001 A ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 17 32 ATOM 32 N LIG 1 -2.042 4.208 6.738 0.00 0.00 -0.287 N BRANCH 32 33 ATOM 33 C LIG 1 -3.034 5.115 7.208 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -4.311 4.650 7.524 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -5.282 5.538 7.985 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.977 6.892 8.131 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.700 7.356 7.816 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.728 6.468 7.354 0.00 0.00 +0.015 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -1.913 2.979 7.538 0.00 0.00 +0.096 C ATOM 40 C LIG 1 -1.080 3.213 8.753 0.00 0.00 +0.024 C ENDBRANCH 32 39 ENDBRANCH 17 32 TORSDOF 5 ENDMDL MODEL 287 REMARK Name = DCSD000297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.405 -3.950 0.105 0.00 0.00 +0.319 C ATOM 2 O LIG 1 0.780 -4.823 0.947 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 1.445 -6.072 1.241 0.00 0.00 +0.199 C ATOM 4 C LIG 1 1.827 -6.207 2.748 0.00 0.00 +0.192 C ATOM 5 C LIG 1 2.135 -7.657 3.137 0.00 0.00 +0.039 C ATOM 6 C LIG 1 2.929 -5.208 3.240 0.00 0.00 +0.198 C ATOM 7 C LIG 1 2.509 -3.743 3.576 0.00 0.00 +0.091 C ATOM 8 N LIG 1 1.738 -3.648 4.840 0.00 0.00 -0.270 NA ATOM 9 C LIG 1 2.550 -3.824 6.048 0.00 0.00 +0.090 C ATOM 10 C LIG 1 0.929 -2.417 4.922 0.00 0.00 +0.072 C ATOM 11 C LIG 1 -0.569 -2.726 5.152 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -0.823 -3.378 6.516 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -1.406 -1.434 5.019 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -2.415 -1.375 3.839 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -3.451 -2.495 3.950 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -1.785 -1.175 2.420 0.00 0.00 +0.148 C ATOM 17 C LIG 1 -1.106 -2.381 1.674 0.00 0.00 +0.058 C ATOM 18 C LIG 1 -2.178 -3.274 1.029 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -0.082 -1.893 0.590 0.00 0.00 +0.131 C ATOM 20 C LIG 1 3.710 -2.776 3.537 0.00 0.00 +0.020 C ATOM 21 O LIG 1 2.586 -4.005 -0.220 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 0.413 -2.927 -0.448 0.00 0.00 +0.126 C ATOM 23 C LIG 1 1.075 -2.196 -1.631 0.00 0.00 +0.014 C ENDROOT BRANCH 3 24 ATOM 24 C LIG 1 0.494 -7.162 0.731 0.00 0.00 +0.046 C ATOM 25 C LIG 1 0.190 -6.986 -0.718 0.00 0.00 +0.004 C ENDBRANCH 3 24 BRANCH 4 26 ATOM 26 O LIG 1 0.657 -5.819 3.505 0.00 0.00 -0.219 OA ATOM 27 H LIG 1 -0.041 -6.420 3.221 0.00 0.00 +0.000 HD ENDBRANCH 4 26 BRANCH 6 28 ATOM 28 O LIG 1 3.971 -5.174 2.251 0.00 0.00 -0.219 OA ATOM 29 H LIG 1 4.198 -6.097 2.074 0.00 0.00 +0.000 HD ENDBRANCH 6 28 BRANCH 14 30 ATOM 30 O LIG 1 -3.159 -0.152 4.090 0.00 0.00 -0.223 OA ATOM 31 H LIG 1 -3.567 -0.282 4.952 0.00 0.00 +0.000 HD ENDBRANCH 14 30 BRANCH 16 32 ATOM 32 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.482 1.068 3.076 0.00 0.00 +0.268 C ATOM 34 O LIG 1 -2.572 1.486 2.250 0.00 0.00 -0.331 OA ATOM 35 C LIG 1 -3.273 2.611 2.793 0.00 0.00 +0.119 C ATOM 36 C LIG 1 -4.448 2.914 1.873 0.00 0.00 +0.032 C ATOM 37 C LIG 1 -2.338 3.820 2.909 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -1.104 3.455 3.742 0.00 0.00 +0.096 C ATOM 39 C LIG 1 -0.442 2.187 3.186 0.00 0.00 +0.222 C BRANCH 38 40 ATOM 40 N LIG 1 -0.163 4.573 3.769 0.00 0.00 -0.269 NA ATOM 41 C LIG 1 -0.808 5.771 4.305 0.00 0.00 +0.090 C ATOM 42 C LIG 1 1.016 4.229 4.563 0.00 0.00 +0.090 C ENDBRANCH 38 40 BRANCH 39 43 ATOM 43 O LIG 1 0.080 2.435 1.877 0.00 0.00 -0.216 OA ATOM 44 H LIG 1 0.730 3.146 1.975 0.00 0.00 +0.000 HD ENDBRANCH 39 43 ENDBRANCH 32 33 ENDBRANCH 16 32 BRANCH 19 45 ATOM 45 O LIG 1 -0.619 -0.790 -0.147 0.00 0.00 -0.332 OA BRANCH 45 46 ATOM 46 C LIG 1 0.150 0.384 0.057 0.00 0.00 +0.237 C ATOM 47 O LIG 1 1.198 0.463 -0.909 0.00 0.00 -0.330 OA ATOM 48 C LIG 1 0.708 0.442 -2.256 0.00 0.00 +0.150 C ATOM 49 C LIG 1 1.920 0.409 -3.180 0.00 0.00 +0.035 C ATOM 50 C LIG 1 -0.196 1.662 -2.512 0.00 0.00 +0.204 C ATOM 51 C LIG 1 -1.343 1.729 -1.484 0.00 0.00 +0.128 C ATOM 52 C LIG 1 -2.177 3.007 -1.603 0.00 0.00 +0.033 C ATOM 53 C LIG 1 -0.792 1.586 -0.058 0.00 0.00 +0.091 C BRANCH 50 54 ATOM 54 O LIG 1 0.603 2.842 -2.439 0.00 0.00 -0.218 OA ATOM 55 H LIG 1 0.980 2.864 -1.547 0.00 0.00 +0.000 HD ENDBRANCH 50 54 BRANCH 51 56 ATOM 56 O LIG 1 -2.223 0.622 -1.717 0.00 0.00 -0.353 OA ATOM 57 C LIG 1 -3.110 0.893 -2.788 0.00 0.00 +0.174 C ENDBRANCH 51 56 ENDBRANCH 45 46 ENDBRANCH 19 45 TORSDOF 12 ENDMDL MODEL 288 REMARK Name = DCSD000298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.116 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.243 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.268 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.186 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.078 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 7 18 ATOM 18 O LIG 1 4.520 0.068 -0.130 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 5.247 0.703 -0.221 0.00 0.00 +0.000 HD ENDBRANCH 7 18 BRANCH 8 20 ATOM 20 O LIG 1 2.225 -1.391 0.098 0.00 0.00 -0.280 OA ATOM 21 H LIG 1 3.151 -1.677 0.105 0.00 0.00 +0.000 HD ENDBRANCH 8 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.244 -0.142 0.023 0.00 0.00 -0.447 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.096 0.172 1.120 0.00 0.00 +0.322 C ATOM 24 O LIG 1 -2.038 1.183 0.754 0.00 0.00 -0.307 OA ATOM 25 C LIG 1 -2.829 0.811 -0.370 0.00 0.00 +0.254 C ATOM 26 C LIG 1 -3.638 -0.459 -0.103 0.00 0.00 +0.223 C ATOM 27 C LIG 1 -2.723 -1.582 0.397 0.00 0.00 +0.222 C ATOM 28 C LIG 1 -1.837 -1.097 1.542 0.00 0.00 +0.254 C BRANCH 25 29 ATOM 29 C LIG 1 -3.821 1.938 -0.580 0.00 0.00 +0.394 C ATOM 30 O LIG 1 -3.730 2.522 -1.696 0.00 0.00 -0.243 OA ATOM 31 O LIG 1 -4.609 2.149 0.383 0.00 0.00 -0.243 OA ENDBRANCH 25 29 BRANCH 26 32 ATOM 32 O LIG 1 -4.256 -0.873 -1.321 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 -4.829 -0.142 -1.599 0.00 0.00 +0.000 HD ENDBRANCH 26 32 BRANCH 27 34 ATOM 34 O LIG 1 -3.522 -2.682 0.822 0.00 0.00 -0.217 OA ATOM 35 H LIG 1 -4.090 -2.352 1.536 0.00 0.00 +0.000 HD ENDBRANCH 27 34 BRANCH 28 36 ATOM 36 O LIG 1 -0.879 -2.115 1.851 0.00 0.00 -0.213 OA ATOM 37 H LIG 1 -0.341 -1.769 2.577 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 9 ENDMDL MODEL 289 REMARK Name = DCSD000299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.102 4.851 -0.999 0.00 0.00 +0.036 A ATOM 2 C LIG 1 0.475 3.517 -0.858 0.00 0.00 +0.157 A ATOM 3 F LIG 1 1.733 3.148 -1.141 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.458 2.582 -0.425 0.00 0.00 +0.112 A ATOM 5 C LIG 1 -1.767 2.977 -0.133 0.00 0.00 +0.170 A ATOM 6 C LIG 1 -2.164 4.319 -0.269 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -3.500 4.719 0.032 0.00 0.00 -0.325 N ATOM 8 C LIG 1 -3.897 5.936 -0.111 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -3.004 7.022 -0.604 0.00 0.00 +0.136 C ATOM 10 C LIG 1 -1.572 6.666 -0.858 0.00 0.00 +0.205 C ATOM 11 O LIG 1 -0.735 7.502 -1.182 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 -1.211 5.247 -0.707 0.00 0.00 +0.060 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 -0.065 1.245 -0.290 0.00 0.00 -0.302 N ATOM 14 C LIG 1 0.424 0.557 -1.496 0.00 0.00 +0.108 C ATOM 15 C LIG 1 0.226 -0.958 -1.361 0.00 0.00 +0.093 C ATOM 16 C LIG 1 0.861 -1.481 -0.070 0.00 0.00 +0.021 C ATOM 17 C LIG 1 0.293 -0.732 1.131 0.00 0.00 +0.023 C ATOM 18 C LIG 1 0.475 0.778 0.991 0.00 0.00 +0.091 C BRANCH 15 19 ATOM 19 N LIG 1 0.810 -1.643 -2.513 0.00 0.00 -0.216 NA ATOM 20 H LIG 1 0.937 -2.626 -2.283 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -0.054 -1.524 -3.676 0.00 0.00 +0.107 C ENDBRANCH 15 19 ENDBRANCH 4 13 BRANCH 7 22 ATOM 22 C LIG 1 -4.518 3.742 0.537 0.00 0.00 +0.086 C ATOM 23 C LIG 1 -5.216 4.049 1.830 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -4.194 2.952 1.771 0.00 0.00 +0.025 C ENDBRANCH 7 22 BRANCH 9 25 ATOM 25 C LIG 1 -3.059 8.167 0.391 0.00 0.00 +0.392 C ATOM 26 O LIG 1 -3.562 9.235 -0.059 0.00 0.00 -0.240 OA ATOM 27 O LIG 1 -2.598 7.908 1.537 0.00 0.00 -0.240 OA ENDBRANCH 9 25 BRANCH 5 28 ATOM 28 O LIG 1 -2.599 1.972 0.276 0.00 0.00 -0.469 OA ATOM 29 C LIG 1 -3.326 1.286 -0.738 0.00 0.00 +0.253 C ENDBRANCH 5 28 TORSDOF 5 ENDMDL MODEL 290 REMARK Name = DCSD000300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.053 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.740 -0.248 0.584 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.017 A ATOM 4 C LIG 1 2.025 -2.440 1.307 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.947 -1.866 1.980 0.00 0.00 +0.118 A ATOM 6 C LIG 1 0.765 -0.483 1.956 0.00 0.00 +0.202 A ATOM 7 C LIG 1 1.661 0.326 1.257 0.00 0.00 +0.042 A BRANCH 5 8 ATOM 8 C LIG 1 0.008 -2.734 2.713 0.00 0.00 +0.391 C ATOM 9 O LIG 1 -0.983 -2.192 3.330 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 0.212 -4.005 2.710 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.282 0.097 2.607 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -0.260 1.059 2.488 0.00 0.00 +0.000 HD ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 5.224 -2.640 0.791 0.00 0.00 -0.017 A ATOM 14 C LIG 1 5.153 -3.817 1.536 0.00 0.00 +0.006 A ATOM 15 C LIG 1 6.212 -4.181 2.368 0.00 0.00 +0.118 A ATOM 16 C LIG 1 7.341 -3.368 2.455 0.00 0.00 +0.202 A ATOM 17 C LIG 1 7.412 -2.190 1.710 0.00 0.00 +0.042 A ATOM 18 C LIG 1 6.354 -1.827 0.878 0.00 0.00 -0.001 A BRANCH 15 19 ATOM 19 C LIG 1 6.120 -5.427 3.149 0.00 0.00 +0.391 C ATOM 20 O LIG 1 5.607 -5.382 4.328 0.00 0.00 -0.240 OA ATOM 21 O LIG 1 6.556 -6.519 2.624 0.00 0.00 -0.240 OA ENDBRANCH 15 19 BRANCH 16 22 ATOM 22 O LIG 1 8.386 -3.706 3.263 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 8.200 -4.542 3.717 0.00 0.00 +0.000 HD ENDBRANCH 16 22 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 291 REMARK Name = DCSD000301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.706 -3.077 0.520 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -3.799 -3.915 0.295 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -4.898 -3.873 1.152 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -4.906 -2.992 2.234 0.00 0.00 +0.153 A ATOM 5 C LIG 1 -3.813 -2.154 2.458 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.714 -2.197 1.601 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -3.792 -4.775 -0.761 0.00 0.00 -0.410 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.253 -6.056 -0.501 0.00 0.00 +0.409 C ATOM 9 O LIG 1 -2.820 -6.367 0.607 0.00 0.00 -0.226 OA ATOM 10 N LIG 1 -3.265 -6.909 -1.610 0.00 0.00 -0.242 N ATOM 11 C LIG 1 -3.784 -6.531 -2.920 0.00 0.00 +0.118 C ATOM 12 C LIG 1 -2.741 -8.263 -1.497 0.00 0.00 +0.118 C ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 O LIG 1 -5.979 -2.949 3.070 0.00 0.00 -0.410 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.925 -3.825 4.178 0.00 0.00 +0.409 C ATOM 15 O LIG 1 -4.967 -4.575 4.369 0.00 0.00 -0.226 OA ATOM 16 N LIG 1 -7.045 -3.752 5.012 0.00 0.00 -0.242 N ATOM 17 C LIG 1 -8.174 -2.857 4.779 0.00 0.00 +0.118 C ATOM 18 C LIG 1 -7.133 -4.595 6.196 0.00 0.00 +0.118 C ENDBRANCH 13 14 ENDBRANCH 4 13 BRANCH 6 19 ATOM 19 C LIG 1 -1.530 -1.288 1.844 0.00 0.00 +0.192 C BRANCH 19 20 ATOM 20 O LIG 1 -1.964 0.065 1.699 0.00 0.00 -0.217 OA ATOM 21 H LIG 1 -2.296 0.150 0.793 0.00 0.00 +0.000 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -0.933 -1.494 3.238 0.00 0.00 +0.126 C BRANCH 22 23 ATOM 23 N LIG 1 0.434 -0.987 3.268 0.00 0.00 -0.218 NA ATOM 24 H LIG 1 0.992 -1.494 2.579 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 1.025 -1.153 4.584 0.00 0.00 +0.060 C ATOM 26 C LIG 1 1.056 -2.644 4.941 0.00 0.00 +0.017 C ATOM 27 C LIG 1 0.181 -0.391 5.611 0.00 0.00 +0.017 C ATOM 28 C LIG 1 2.454 -0.598 4.572 0.00 0.00 +0.017 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 6 19 TORSDOF 9 ENDMDL MODEL 292 REMARK Name = DCSD000302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.164 -1.206 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.210 -2.518 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.076 -2.010 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.077 C ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -0.716 2.437 -3.289 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.505 1.732 -4.474 0.00 0.00 +0.075 A ATOM 12 C LIG 1 0.573 0.854 -4.581 0.00 0.00 +0.290 A ATOM 13 C LIG 1 1.440 0.679 -3.502 0.00 0.00 +0.072 A ATOM 14 C LIG 1 1.228 1.383 -2.316 0.00 0.00 -0.008 A ATOM 15 C LIG 1 0.150 2.262 -2.210 0.00 0.00 -0.003 A BRANCH 12 16 ATOM 16 N LIG 1 0.788 0.137 -5.787 0.00 0.00 +0.081 N ATOM 17 O LIG 1 1.764 -0.649 -5.862 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -0.004 0.307 -6.745 0.00 0.00 -0.576 OA ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 9 19 ATOM 19 C LIG 1 0.793 -0.720 -0.038 0.00 0.00 +0.385 C ATOM 20 O LIG 1 0.429 -0.049 0.961 0.00 0.00 -0.241 OA ATOM 21 O LIG 1 0.262 -1.709 -0.605 0.00 0.00 -0.241 OA ENDBRANCH 9 19 BRANCH 2 22 ATOM 22 C LIG 1 3.771 3.077 -1.788 0.00 0.00 +0.339 C ATOM 23 O LIG 1 4.196 3.523 -2.837 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 3.401 3.757 -0.675 0.00 0.00 -0.442 OA ATOM 25 C LIG 1 3.533 5.180 -0.762 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 5 ENDMDL MODEL 293 REMARK Name = DCSD000303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.349 C ATOM 2 O LIG 1 3.919 -2.588 3.933 0.00 0.00 -0.244 OA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 1.709 -1.310 -0.084 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.748 -1.900 0.636 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 6 C LIG 1 1.969 -0.814 2.649 0.00 0.00 +0.155 A ATOM 7 C LIG 1 0.930 -0.225 1.928 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.800 -0.473 0.562 0.00 0.00 +0.003 A BRANCH 6 9 ATOM 9 O LIG 1 2.079 -0.561 3.983 0.00 0.00 -0.424 OA BRANCH 9 10 ATOM 10 C LIG 1 2.873 0.555 4.291 0.00 0.00 +0.322 C ATOM 11 O LIG 1 3.443 1.273 3.481 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.930 0.748 5.777 0.00 0.00 +0.122 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 O LIG 1 5.077 -2.470 1.912 0.00 0.00 -0.421 OA BRANCH 13 14 ATOM 14 C LIG 1 6.166 -3.068 2.552 0.00 0.00 +0.149 A ATOM 15 C LIG 1 6.291 -4.457 2.563 0.00 0.00 +0.039 A ATOM 16 C LIG 1 7.378 -5.055 3.201 0.00 0.00 +0.020 A ATOM 17 C LIG 1 8.340 -4.263 3.828 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.215 -2.873 3.817 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.128 -2.276 3.179 0.00 0.00 +0.039 A BRANCH 17 20 ATOM 20 N LIG 1 9.427 -4.860 4.466 0.00 0.00 -0.179 N ATOM 21 H LIG 1 9.463 -5.886 4.441 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 10.483 -4.236 5.143 0.00 0.00 +0.246 C ATOM 23 O LIG 1 10.655 -3.032 5.309 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 11.464 -5.239 5.697 0.00 0.00 +0.097 C ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 294 REMARK Name = DCSD000304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.137 6.873 3.759 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.377 6.241 3.852 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.332 6.710 4.754 0.00 0.00 -0.076 A ATOM 4 C LIG 1 -2.047 7.810 5.564 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -0.807 8.441 5.471 0.00 0.00 +0.559 A ATOM 6 C LIG 1 0.148 7.973 4.569 0.00 0.00 -0.114 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.898 6.385 2.800 0.00 0.00 -0.277 C BRANCH 7 11 ATOM 8 C LIG 1 3.537 3.409 4.446 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.486 3.026 3.613 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.631 3.990 3.079 0.00 0.00 -0.004 A ATOM 11 C LIG 1 1.827 5.338 3.379 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.877 5.722 4.213 0.00 0.00 -0.004 A ATOM 13 C LIG 1 3.732 4.757 4.747 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 O LIG 1 -1.672 5.160 3.066 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.985 3.945 3.738 0.00 0.00 +0.221 C BRANCH 15 16 ATOM 16 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.102 C ATOM 17 C LIG 1 -3.682 3.001 2.137 0.00 0.00 +0.021 C BRANCH 16 18 ATOM 18 N LIG 1 -2.155 1.541 3.334 0.00 0.00 -0.271 NA ATOM 19 C LIG 1 -2.811 1.535 4.649 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -2.735 0.151 5.297 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -1.293 -0.332 5.406 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.598 -0.242 4.052 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -0.741 1.153 3.444 0.00 0.00 +0.072 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 6 ENDMDL MODEL 295 REMARK Name = DCSD000305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.317 2.692 1.787 0.00 0.00 +0.143 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.938 2.724 3.689 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.155 1.978 2.808 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -1.158 0.586 2.881 0.00 0.00 +0.235 A ATOM 5 C LIG 1 -1.944 -0.062 3.835 0.00 0.00 +0.272 A ATOM 6 C LIG 1 -2.726 0.684 4.716 0.00 0.00 +0.237 A ATOM 7 C LIG 1 -2.724 2.077 4.643 0.00 0.00 +0.045 A BRANCH 4 8 ATOM 8 O LIG 1 -0.394 -0.147 2.021 0.00 0.00 -0.283 OA ATOM 9 H LIG 1 0.091 0.441 1.422 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 5 10 ATOM 10 O LIG 1 -1.949 -1.423 3.906 0.00 0.00 -0.280 OA ATOM 11 H LIG 1 -2.541 -1.718 4.615 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 -3.498 0.065 5.652 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -3.976 0.723 6.181 0.00 0.00 +0.000 HD ENDBRANCH 6 12 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 N LIG 1 -0.673 2.312 0.427 0.00 0.00 -0.103 NA ATOM 15 H LIG 1 -0.081 2.818 -0.231 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 N LIG 1 -1.981 2.675 0.155 0.00 0.00 -0.110 N ATOM 17 H LIG 1 -2.272 3.645 0.224 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -2.889 1.694 -0.215 0.00 0.00 +0.278 C ATOM 19 O LIG 1 -2.630 0.497 -0.326 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 CA LIG 1 -4.283 2.264 -0.456 0.00 0.00 +0.203 C BRANCH 20 21 ATOM 21 N LIG 1 -4.959 2.249 0.840 0.00 0.00 -0.120 NA ATOM 22 H1 LIG 1 -4.413 2.424 1.655 0.00 0.00 +0.000 HD ATOM 23 H2 LIG 1 -5.955 2.268 0.848 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.074 1.428 -1.459 0.00 0.00 +0.210 C BRANCH 24 25 ATOM 25 O LIG 1 -4.396 1.443 -2.710 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 -4.925 0.904 -3.320 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 296 REMARK Name = DCSD000306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.464 -4.679 1.159 0.00 0.00 +0.050 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.957 -3.579 0.289 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.340 -2.466 0.860 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.865 -1.437 0.047 0.00 0.00 +0.037 A ATOM 5 C LIG 1 3.008 -1.521 -1.338 0.00 0.00 +0.139 A ATOM 6 C LIG 1 3.625 -2.634 -1.910 0.00 0.00 +0.037 A ATOM 7 C LIG 1 4.099 -3.663 -1.096 0.00 0.00 -0.001 A BRANCH 5 8 ATOM 8 O LIG 1 2.545 -0.512 -2.136 0.00 0.00 -0.472 OA BRANCH 8 9 ATOM 9 C LIG 1 1.195 -0.627 -2.591 0.00 0.00 +0.225 C ATOM 10 C LIG 1 0.857 0.637 -3.375 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.092 -1.857 -3.486 0.00 0.00 +0.055 C BRANCH 9 12 ATOM 12 C LIG 1 0.293 -0.669 -1.337 0.00 0.00 +0.400 C ATOM 13 O LIG 1 -0.411 -1.713 -1.213 0.00 0.00 -0.242 OA ATOM 14 O LIG 1 0.355 0.339 -0.578 0.00 0.00 -0.242 OA ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 3.427 -5.776 1.428 0.00 0.00 +0.120 C BRANCH 15 18 ATOM 16 C LIG 1 2.107 -5.196 3.447 0.00 0.00 +0.265 C ATOM 17 O LIG 1 2.962 -5.554 4.253 0.00 0.00 -0.268 OA ATOM 18 N LIG 1 2.244 -5.265 2.066 0.00 0.00 -0.201 N ATOM 19 H LIG 1 1.463 -5.006 1.467 0.00 0.00 +0.000 HD BRANCH 16 21 ATOM 20 C LIG 1 0.341 -5.055 5.204 0.00 0.00 +0.005 A ATOM 21 C LIG 1 0.813 -4.667 3.950 0.00 0.00 +0.055 A ATOM 22 C LIG 1 0.069 -3.784 3.168 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.146 -3.288 3.640 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -1.618 -3.676 4.894 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 -3.118 -3.065 5.475 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -0.875 -4.559 5.676 0.00 0.00 +0.011 A ENDBRANCH 16 21 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 297 REMARK Name = DCSD000307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 4.167 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 6.115 -3.377 0.204 0.00 0.00 +0.209 C ATOM 14 C LIG 1 6.998 -3.898 1.318 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 298 REMARK Name = DCSD000308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.774 -5.536 1.552 0.00 0.00 +0.000 A ATOM 2 C LIG 1 4.657 -5.161 2.296 0.00 0.00 +0.005 A ATOM 3 C LIG 1 4.393 -3.805 2.553 0.00 0.00 +0.061 A ATOM 4 C LIG 1 3.204 -3.515 3.385 0.00 0.00 +0.270 C ATOM 5 O LIG 1 3.039 -4.205 4.393 0.00 0.00 -0.268 OA ATOM 6 N LIG 1 2.243 -2.615 2.959 0.00 0.00 -0.175 N ATOM 7 H LIG 1 1.350 -2.694 3.442 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 2.284 -1.606 1.973 0.00 0.00 +0.080 A ATOM 9 C LIG 1 3.436 -0.908 1.584 0.00 0.00 +0.045 A ATOM 10 S LIG 1 5.017 -1.102 2.383 0.00 0.00 -0.086 S ATOM 11 C LIG 1 3.339 0.091 0.600 0.00 0.00 +0.008 A ATOM 12 C LIG 1 2.111 0.407 0.021 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.962 -0.254 0.435 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.047 -1.243 1.414 0.00 0.00 +0.017 A ATOM 15 C LIG 1 5.266 -2.827 2.072 0.00 0.00 +0.034 A ATOM 16 C LIG 1 6.392 -3.216 1.331 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.643 -4.563 1.070 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 299 REMARK Name = DCSD000310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 -2.355 -0.379 0.00 0.00 +0.004 C ATOM 2 C LIG 1 2.464 -2.867 0.929 0.00 0.00 +0.015 C ATOM 3 C LIG 1 1.609 -2.332 1.904 0.00 0.00 +0.107 C ATOM 4 C LIG 1 0.723 -1.299 1.559 0.00 0.00 +0.178 C ATOM 5 C LIG 1 0.688 -0.800 0.257 0.00 0.00 +0.173 C ATOM 6 C LIG 1 1.667 -2.848 3.198 0.00 0.00 +0.293 C ATOM 7 N LIG 1 2.525 -3.840 3.534 0.00 0.00 -0.164 NA ATOM 8 C LIG 1 2.483 -4.345 4.929 0.00 0.00 +0.327 C ATOM 9 C LIG 1 3.892 -4.624 5.416 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.549 -5.585 4.464 0.00 0.00 -0.006 A ATOM 11 C LIG 1 4.263 -5.462 3.077 0.00 0.00 +0.063 A ATOM 12 C LIG 1 4.873 -6.373 2.192 0.00 0.00 +0.046 A ATOM 13 C LIG 1 5.736 -7.327 2.700 0.00 0.00 +0.177 A ATOM 14 O LIG 1 6.398 -8.268 1.972 0.00 0.00 -0.435 OA ATOM 15 C LIG 1 7.129 -8.953 3.010 0.00 0.00 +0.429 C ATOM 16 O LIG 1 6.890 -8.414 4.326 0.00 0.00 -0.435 OA ATOM 17 C LIG 1 6.016 -7.412 4.040 0.00 0.00 +0.176 A ATOM 18 C LIG 1 5.442 -6.554 4.950 0.00 0.00 +0.036 A ATOM 19 C LIG 1 3.360 -4.393 2.607 0.00 0.00 +0.226 C ATOM 20 C LIG 1 3.337 -3.898 1.291 0.00 0.00 +0.070 C ATOM 21 C LIG 1 1.537 -1.327 -0.712 0.00 0.00 +0.040 C ENDROOT BRANCH 4 22 ATOM 22 O LIG 1 -0.122 -0.761 2.490 0.00 0.00 -0.468 OA ATOM 23 C LIG 1 -1.404 -1.368 2.622 0.00 0.00 +0.253 C ENDBRANCH 4 22 BRANCH 5 24 ATOM 24 O LIG 1 -0.170 0.203 -0.081 0.00 0.00 -0.468 OA ATOM 25 C LIG 1 -0.139 0.653 -1.434 0.00 0.00 +0.253 C ENDBRANCH 5 24 TORSDOF 2 ENDMDL MODEL 300 REMARK Name = DCSD000311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 -2.355 -0.379 0.00 0.00 +0.004 C ATOM 2 C LIG 1 2.464 -2.867 0.929 0.00 0.00 +0.015 C ATOM 3 C LIG 1 1.609 -2.332 1.904 0.00 0.00 +0.107 C ATOM 4 C LIG 1 0.723 -1.299 1.559 0.00 0.00 +0.178 C ATOM 5 C LIG 1 0.688 -0.800 0.257 0.00 0.00 +0.173 C ATOM 6 C LIG 1 1.667 -2.848 3.198 0.00 0.00 -0.050 C ATOM 7 N LIG 1 2.525 -3.840 3.534 0.00 0.00 -0.164 NA ATOM 8 C LIG 1 2.483 -4.345 4.929 0.00 0.00 +0.289 C ATOM 9 C LIG 1 3.892 -4.624 5.416 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.549 -5.585 4.464 0.00 0.00 -0.006 A ATOM 11 C LIG 1 4.263 -5.462 3.077 0.00 0.00 +0.063 A ATOM 12 C LIG 1 4.873 -6.373 2.192 0.00 0.00 -0.297 A ATOM 13 C LIG 1 5.736 -7.327 2.700 0.00 0.00 +0.177 A ATOM 14 O LIG 1 6.398 -8.268 1.972 0.00 0.00 -0.435 OA ATOM 15 C LIG 1 7.129 -8.953 3.010 0.00 0.00 +0.429 C ATOM 16 O LIG 1 6.890 -8.414 4.326 0.00 0.00 -0.435 OA ATOM 17 C LIG 1 6.016 -7.412 4.040 0.00 0.00 +0.176 A ATOM 18 C LIG 1 5.442 -6.554 4.950 0.00 0.00 +0.036 A ATOM 19 C LIG 1 3.360 -4.393 2.607 0.00 0.00 +0.226 C ATOM 20 C LIG 1 3.337 -3.898 1.291 0.00 0.00 -0.197 C ATOM 21 C LIG 1 1.537 -1.327 -0.712 0.00 0.00 +0.040 C ENDROOT BRANCH 4 22 ATOM 22 O LIG 1 -0.122 -0.761 2.490 0.00 0.00 -0.468 OA ATOM 23 C LIG 1 -1.404 -1.368 2.622 0.00 0.00 +0.253 C ENDBRANCH 4 22 BRANCH 5 24 ATOM 24 O LIG 1 -0.170 0.203 -0.081 0.00 0.00 -0.468 OA ATOM 25 C LIG 1 -0.139 0.653 -1.434 0.00 0.00 +0.253 C ENDBRANCH 5 24 TORSDOF 2 ENDMDL MODEL 301 REMARK Name = DCSD000313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.464 -0.486 1.471 0.00 0.00 +0.226 C ATOM 2 O LIG 1 1.973 0.483 2.013 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 2.053 -1.709 1.160 0.00 0.00 -0.271 N ATOM 4 C LIG 1 1.161 -2.593 0.449 0.00 0.00 +0.094 C ATOM 5 C LIG 1 -0.209 -2.027 0.766 0.00 0.00 +0.031 C ATOM 6 C LIG 1 0.045 -0.536 0.953 0.00 0.00 +0.087 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.442 -2.051 1.379 0.00 0.00 +0.183 C BRANCH 7 8 ATOM 8 C LIG 1 4.251 -1.708 0.149 0.00 0.00 +0.281 C ATOM 9 O LIG 1 3.767 -1.266 -0.889 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 5.590 -1.998 0.305 0.00 0.00 -0.086 N ATOM 11 H LIG 1 6.272 -1.829 -0.428 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.939 -2.397 1.170 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 3 7 TORSDOF 2 ENDMDL MODEL 302 REMARK Name = DCSD000314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 -5.407 -0.195 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.774 -4.353 -1.109 0.00 0.00 -0.000 A ATOM 3 C LIG 1 0.925 -3.040 -0.663 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.101 -2.780 0.696 0.00 0.00 +0.003 A ATOM 5 C LIG 1 1.127 -3.834 1.609 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.976 -5.147 1.164 0.00 0.00 -0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 0.343 -9.395 -1.549 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.778 -8.649 -1.188 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.628 -7.335 -0.743 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.644 -6.769 -0.657 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.765 -7.516 -1.018 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.615 -8.829 -1.464 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 2.704 -0.886 1.175 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.154 -0.010 2.163 0.00 0.00 -0.002 A ATOM 16 C LIG 1 4.480 0.423 2.160 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.356 -0.020 1.169 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.907 -0.896 0.181 0.00 0.00 -0.000 A ATOM 19 C LIG 1 3.580 -1.329 0.185 0.00 0.00 -0.002 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 N LIG 1 0.428 -0.448 0.394 0.00 0.00 -0.302 N ATOM 21 C LIG 1 -0.979 -0.155 0.713 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -1.247 0.797 -0.416 0.00 0.00 +0.119 C ATOM 23 N LIG 1 -0.226 0.990 -1.186 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 0.770 0.210 -0.652 0.00 0.00 +0.179 C ENDBRANCH 13 20 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 303 REMARK Name = DCSD000315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.250 3.336 -0.167 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.764 4.702 -0.078 0.00 0.00 -0.189 NA ATOM 3 H LIG 1 2.454 4.844 -0.815 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 4 C LIG 1 4.540 5.976 1.776 0.00 0.00 +0.171 C ATOM 5 S LIG 1 2.967 6.653 1.350 0.00 0.00 -0.022 S ATOM 6 C LIG 1 2.385 4.946 1.217 0.00 0.00 +0.204 C ATOM 7 N LIG 1 3.503 4.025 1.496 0.00 0.00 -0.123 NA ATOM 8 S LIG 1 5.842 6.974 2.130 0.00 0.00 -0.021 S ATOM 9 N LIG 1 4.589 4.594 1.786 0.00 0.00 -0.132 NA ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 N LIG 1 0.644 3.135 -1.483 0.00 0.00 -0.189 NA ATOM 11 H LIG 1 -0.116 3.803 -1.603 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.122 1.782 -1.619 0.00 0.00 +0.204 C ATOM 13 S LIG 1 -0.680 1.550 -3.224 0.00 0.00 -0.022 S ATOM 14 C LIG 1 0.427 0.199 -3.468 0.00 0.00 +0.171 C ATOM 15 S LIG 1 0.395 -0.698 -4.887 0.00 0.00 -0.021 S ATOM 16 N LIG 1 1.288 -0.039 -2.413 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 1.159 0.748 -1.439 0.00 0.00 -0.123 NA ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 304 REMARK Name = DCSD000316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 -2.159 -2.167 0.00 0.00 +0.008 C ATOM 2 C LIG 1 0.215 -1.339 -1.561 0.00 0.00 +0.030 C ATOM 3 C LIG 1 0.529 -0.971 -0.044 0.00 0.00 +0.016 C ATOM 4 C LIG 1 1.647 0.210 0.185 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.652 0.948 1.574 0.00 0.00 +0.011 C ATOM 6 C LIG 1 0.202 1.336 2.276 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.441 0.903 3.734 0.00 0.00 +0.152 C ATOM 8 O LIG 1 -0.483 0.824 4.575 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 1.616 0.123 3.848 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -0.785 0.482 1.617 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -0.073 2.854 2.150 0.00 0.00 +0.002 C ATOM 12 C LIG 1 2.243 0.121 2.645 0.00 0.00 -0.002 C ATOM 13 C LIG 1 1.410 1.179 -0.899 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.705 1.116 -2.057 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -0.655 -0.480 0.673 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.006 -0.024 -2.511 0.00 0.00 -0.038 C ATOM 17 C LIG 1 -1.152 0.089 -3.118 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -2.351 -0.737 -3.147 0.00 0.00 +0.195 C ATOM 19 O LIG 1 -3.372 -0.500 -3.769 0.00 0.00 -0.287 OA ATOM 20 C LIG 1 -2.108 -1.890 -2.303 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -1.085 -2.086 -1.701 0.00 0.00 -0.020 C ENDROOT TORSDOF 0 ENDMDL MODEL 305 REMARK Name = DCSD000317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.116 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.243 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.268 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.186 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.078 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.163 6.984 -1.928 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 14 C LIG 1 2.018 6.993 0.200 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.763 8.357 0.057 0.00 0.00 +0.042 A ATOM 16 C LIG 1 2.208 9.034 -1.079 0.00 0.00 +0.196 A ATOM 17 C LIG 1 2.909 8.347 -2.071 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 1.960 10.365 -1.218 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 1.467 10.697 -0.451 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 4.520 0.068 -0.130 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 5.247 0.703 -0.221 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 8 22 ATOM 22 O LIG 1 2.225 -1.391 0.098 0.00 0.00 -0.280 OA ATOM 23 H LIG 1 3.151 -1.677 0.105 0.00 0.00 +0.000 HD ENDBRANCH 8 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.244 -0.142 0.023 0.00 0.00 -0.447 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.096 0.172 1.120 0.00 0.00 +0.322 C ATOM 26 O LIG 1 -2.038 1.183 0.754 0.00 0.00 -0.307 OA ATOM 27 C LIG 1 -2.829 0.811 -0.370 0.00 0.00 +0.254 C ATOM 28 C LIG 1 -3.638 -0.459 -0.103 0.00 0.00 +0.223 C ATOM 29 C LIG 1 -2.723 -1.582 0.397 0.00 0.00 +0.222 C ATOM 30 C LIG 1 -1.837 -1.097 1.542 0.00 0.00 +0.254 C BRANCH 27 31 ATOM 31 C LIG 1 -3.821 1.938 -0.580 0.00 0.00 +0.394 C ATOM 32 O LIG 1 -3.730 2.522 -1.696 0.00 0.00 -0.243 OA ATOM 33 O LIG 1 -4.609 2.149 0.383 0.00 0.00 -0.243 OA ENDBRANCH 27 31 BRANCH 28 34 ATOM 34 O LIG 1 -4.256 -0.873 -1.321 0.00 0.00 -0.217 OA ATOM 35 H LIG 1 -4.829 -0.142 -1.599 0.00 0.00 +0.000 HD ENDBRANCH 28 34 BRANCH 29 36 ATOM 36 O LIG 1 -3.522 -2.682 0.822 0.00 0.00 -0.217 OA ATOM 37 H LIG 1 -4.090 -2.352 1.536 0.00 0.00 +0.000 HD ENDBRANCH 29 36 BRANCH 30 38 ATOM 38 O LIG 1 -0.879 -2.115 1.851 0.00 0.00 -0.213 OA ATOM 39 H LIG 1 -0.341 -1.769 2.577 0.00 0.00 +0.000 HD ENDBRANCH 30 38 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 10 ENDMDL MODEL 306 REMARK Name = DCSD000318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.774 2.811 -7.786 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.450 3.473 -8.811 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 1.666 3.608 -10.526 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 3.705 4.033 -8.571 0.00 0.00 +0.015 A ATOM 5 C LIG 1 4.283 3.931 -7.306 0.00 0.00 +0.051 A ATOM 6 BR LIG 1 5.993 4.713 -7.037 0.00 0.00 -0.048 Br ATOM 7 C LIG 1 3.607 3.269 -6.281 0.00 0.00 +0.093 A ATOM 8 C LIG 1 2.352 2.709 -6.521 0.00 0.00 +0.012 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 4.179 3.159 -4.991 0.00 0.00 -0.128 N ATOM 10 H LIG 1 5.055 3.601 -4.811 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.652 2.723 -4.265 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 1.599 1.993 -5.438 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 1.331 2.860 -4.291 0.00 0.00 -0.269 NA ATOM 14 C LIG 1 0.582 4.044 -4.710 0.00 0.00 +0.090 C BRANCH 13 15 ATOM 15 C LIG 1 0.598 2.130 -3.259 0.00 0.00 +0.058 C ATOM 16 C LIG 1 0.323 3.051 -2.065 0.00 0.00 +0.016 C ATOM 17 C LIG 1 -0.376 2.301 -0.933 0.00 0.00 +0.001 C ATOM 18 C LIG 1 0.408 1.062 -0.511 0.00 0.00 +0.000 C ATOM 19 C LIG 1 0.695 0.145 -1.697 0.00 0.00 +0.001 C ATOM 20 C LIG 1 1.395 0.893 -2.830 0.00 0.00 +0.016 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 4 ENDMDL MODEL 307 REMARK Name = DCSD000319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.716 1.976 3.696 0.00 0.00 +0.074 A ATOM 2 C LIG 1 5.574 1.616 4.412 0.00 0.00 +0.147 A ATOM 3 C LIG 1 4.789 0.546 3.982 0.00 0.00 +0.103 A ATOM 4 C LIG 1 5.146 -0.164 2.836 0.00 0.00 +0.147 A ATOM 5 C LIG 1 6.288 0.196 2.119 0.00 0.00 +0.074 A ATOM 6 C LIG 1 7.073 1.266 2.550 0.00 0.00 +0.145 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 5.244 2.324 5.529 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 5.781 1.866 6.768 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 C LIG 1 3.569 0.162 4.747 0.00 0.00 +0.179 C ATOM 10 O LIG 1 3.501 -0.963 5.237 0.00 0.00 -0.291 OA BRANCH 9 11 ATOM 11 C LIG 1 2.459 1.189 4.913 0.00 0.00 +0.071 C BRANCH 11 12 ATOM 12 C LIG 1 1.103 0.711 4.381 0.00 0.00 +0.025 C BRANCH 12 13 ATOM 13 C LIG 1 1.120 0.338 2.900 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 N LIG 1 1.479 1.469 2.037 0.00 0.00 -0.273 NA ATOM 15 C LIG 1 0.466 2.522 2.114 0.00 0.00 +0.072 C ATOM 16 C LIG 1 0.745 3.353 0.870 0.00 0.00 +0.019 C ATOM 17 C LIG 1 1.420 2.394 -0.106 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.498 1.065 0.631 0.00 0.00 +0.072 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 4 19 ATOM 19 O LIG 1 4.393 -1.212 2.398 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 4.835 -1.879 1.217 0.00 0.00 +0.253 C ENDBRANCH 4 19 BRANCH 6 21 ATOM 21 O LIG 1 8.187 1.616 1.851 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 8.493 0.848 0.689 0.00 0.00 +0.253 C ENDBRANCH 6 21 TORSDOF 8 ENDMDL MODEL 308 REMARK Name = DCSD000320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.102 -1.565 -2.582 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 4.587 -2.939 -2.381 0.00 0.00 +0.090 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.939 -1.540 -3.429 0.00 0.00 +0.099 C BRANCH 3 8 ATOM 4 C LIG 1 -0.297 0.466 0.075 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.191 1.415 -0.942 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.623 1.179 -2.062 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.340 -0.038 -2.151 0.00 0.00 -0.003 A ATOM 8 C LIG 1 2.154 -0.275 -3.271 0.00 0.00 -0.006 A ATOM 9 C LIG 1 2.260 0.675 -4.287 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.555 1.872 -4.199 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.221 -0.983 -1.119 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.741 2.123 -3.094 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.408 -0.731 -0.013 0.00 0.00 +0.000 A ENDBRANCH 3 8 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 C LIG 1 5.185 -0.738 -3.135 0.00 0.00 +0.099 C BRANCH 14 15 ATOM 15 C LIG 1 6.145 -0.286 -2.073 0.00 0.00 -0.006 A ATOM 16 C LIG 1 7.398 -0.890 -1.965 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.291 -0.471 -0.978 0.00 0.00 -0.005 A ATOM 18 C LIG 1 7.931 0.552 -0.100 0.00 0.00 -0.023 A ATOM 19 C LIG 1 6.678 1.155 -0.209 0.00 0.00 -0.005 A ATOM 20 C LIG 1 5.785 0.736 -1.195 0.00 0.00 -0.003 A BRANCH 18 21 ATOM 21 C LIG 1 8.886 1.001 0.954 0.00 0.00 +0.019 C ATOM 22 C LIG 1 10.260 0.253 0.978 0.00 0.00 +0.004 C ATOM 23 C LIG 1 9.239 2.512 0.790 0.00 0.00 +0.004 C ATOM 24 C LIG 1 8.284 0.811 2.380 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 309 REMARK Name = DCSD000321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.122 -3.773 0.125 0.00 0.00 +0.441 C ATOM 2 O LIG 1 -5.018 -4.566 1.055 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 -6.255 -3.616 -0.635 0.00 0.00 -0.048 N ATOM 4 H LIG 1 -6.293 -2.946 -1.395 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -7.072 -4.183 -0.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 -4.133 -2.926 -0.297 0.00 0.00 -0.432 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.905 -2.995 0.414 0.00 0.00 +0.210 C BRANCH 7 8 ATOM 8 C LIG 1 -1.931 -1.992 -0.189 0.00 0.00 +0.048 C BRANCH 8 9 ATOM 9 C LIG 1 -0.580 -2.024 0.520 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.404 -1.052 -0.112 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 310 REMARK Name = DCSD000322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.594 -3.269 -3.607 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -5.429 -3.051 -2.239 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -6.531 -2.725 -1.448 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -7.796 -2.616 -2.024 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -7.961 -2.834 -3.392 0.00 0.00 +0.196 A ATOM 6 C LIG 1 -6.859 -3.161 -4.184 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.082 -3.166 -1.625 0.00 0.00 +0.341 C ATOM 8 O LIG 1 -3.079 -3.448 -2.261 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.138 -2.916 -0.288 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.905 -2.995 0.414 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 C LIG 1 -3.155 -2.688 1.884 0.00 0.00 +0.048 C BRANCH 11 12 ATOM 12 C LIG 1 -1.865 -2.739 2.697 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -2.112 -2.390 4.156 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -9.196 -2.729 -3.954 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 -9.148 -2.908 -4.907 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 311 REMARK Name = DCSD000323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.412 -3.332 3.481 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -2.669 -2.269 2.614 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 -4.048 -1.247 2.814 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -1.801 -2.009 1.554 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.676 -2.810 1.360 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.419 -3.873 2.226 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.287 -4.133 3.287 0.00 0.00 +0.061 A ATOM 8 CL LIG 1 -0.928 -5.464 4.330 0.00 0.00 -0.082 Cl ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.322 -3.605 4.592 0.00 0.00 +0.197 C ATOM 10 O LIG 1 -4.279 -4.371 4.433 0.00 0.00 -0.286 OA BRANCH 9 12 ATOM 11 C LIG 1 -2.076 -2.115 6.165 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.141 -2.986 5.936 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.037 -3.279 6.964 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.867 -2.701 8.222 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -2.803 -1.830 8.451 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -2.593 -1.117 10.004 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -1.907 -1.537 7.423 0.00 0.00 +0.011 A ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 5 18 ATOM 18 C LIG 1 0.256 -2.531 0.219 0.00 0.00 +0.157 C BRANCH 18 19 ATOM 19 N LIG 1 1.470 -1.908 0.738 0.00 0.00 -0.211 N ATOM 20 N LIG 1 2.539 -2.644 1.082 0.00 0.00 -0.062 NA ATOM 21 N LIG 1 3.537 -1.760 1.560 0.00 0.00 -0.122 NA ATOM 22 C LIG 1 3.042 -0.569 1.478 0.00 0.00 +0.195 C ATOM 23 C LIG 1 1.664 -0.467 0.927 0.00 0.00 +0.193 C BRANCH 22 24 ATOM 24 C LIG 1 3.794 0.620 1.936 0.00 0.00 +0.307 C ATOM 25 O LIG 1 4.861 0.927 1.427 0.00 0.00 -0.265 OA ATOM 26 N LIG 1 3.166 1.290 2.951 0.00 0.00 -0.082 N ATOM 27 H LIG 1 3.544 2.127 3.383 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 2.278 0.932 3.289 0.00 0.00 +0.000 HD ENDBRANCH 22 24 BRANCH 23 29 ATOM 29 N LIG 1 1.688 0.334 -0.281 0.00 0.00 -0.106 NA ATOM 30 H LIG 1 0.998 0.160 -0.986 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 2.252 1.162 -0.295 0.00 0.00 +0.000 HD ENDBRANCH 23 29 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 6 ENDMDL MODEL 312 REMARK Name = DCSD000324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 1.991 -0.798 0.00 0.00 -0.500 C ATOM 2 C LIG 1 0.621 0.521 -0.737 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.073 2.833 -1.782 0.00 0.00 +0.000 C ATOM 4 O LIG 1 1.262 4.029 -1.415 0.00 0.00 -0.500 OA ATOM 5 O LIG 1 1.456 2.253 -2.835 0.00 0.00 -0.500 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 O LIG 1 0.441 2.547 0.501 0.00 0.00 +0.000 OA ATOM 7 H LIG 1 0.124 3.462 0.458 0.00 0.00 -0.500 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 313 REMARK Name = DCSD000325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.998 -2.064 -1.807 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.768 -2.384 -0.515 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -2.967 -1.996 -0.463 0.00 0.00 -0.500 OA ATOM 4 O LIG 1 -1.091 -3.006 0.354 0.00 0.00 -0.500 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.736 -3.323 -2.437 0.00 0.00 +0.000 OA ATOM 6 H LIG 1 -1.600 -3.724 -2.609 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.309 -1.272 -1.746 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 O LIG 1 1.291 -2.032 -1.039 0.00 0.00 +0.000 OA ATOM 9 H LIG 1 0.963 -2.125 -0.132 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 0.145 0.091 -1.080 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 1.402 0.761 -1.097 0.00 0.00 +0.000 OA ATOM 12 H LIG 1 1.263 1.620 -0.668 0.00 0.00 -0.500 HD ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 7 TORSDOF 6 ENDMDL MODEL 314 REMARK Name = DCSD000326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.379 0.349 0.276 0.00 0.00 +0.019 C ATOM 2 C LIG 1 2.663 -0.828 -0.425 0.00 0.00 +0.001 C ATOM 3 C LIG 1 1.543 -1.443 0.414 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.539 -0.391 0.872 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.218 0.761 1.603 0.00 0.00 +0.000 C ATOM 6 C LIG 1 2.338 1.380 0.767 0.00 0.00 +0.001 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.233 -0.160 1.453 0.00 0.00 +0.089 C BRANCH 7 8 ATOM 8 C LIG 1 5.258 -1.168 1.002 0.00 0.00 +0.261 C ATOM 9 O LIG 1 6.141 -0.947 0.178 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 5.086 -2.382 1.633 0.00 0.00 -0.088 N ATOM 11 H LIG 1 5.700 -3.165 1.434 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.333 -2.494 2.304 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 4.322 1.032 -0.732 0.00 0.00 +0.115 C BRANCH 13 14 ATOM 14 C LIG 1 3.634 1.989 -1.692 0.00 0.00 +0.365 C ATOM 15 O LIG 1 4.052 3.179 -1.596 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 2.749 1.513 -2.454 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 315 REMARK Name = DCSD000328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.678 3.533 -1.705 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.606 2.844 -0.802 0.00 0.00 +0.016 C ATOM 3 C LIG 1 -1.105 1.391 -0.375 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.965 0.238 -1.547 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -0.911 -1.262 -1.078 0.00 0.00 +0.016 C ATOM 6 C LIG 1 0.057 -1.650 0.213 0.00 0.00 +0.030 C ATOM 7 C LIG 1 -0.764 -2.783 0.983 0.00 0.00 +0.136 C ATOM 8 O LIG 1 -0.381 -4.122 0.525 0.00 0.00 -0.456 OA ATOM 9 C LIG 1 0.018 -4.871 1.616 0.00 0.00 +0.317 C ATOM 10 O LIG 1 0.403 -6.027 1.614 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 -0.093 -4.056 2.783 0.00 0.00 +0.113 C ATOM 12 C LIG 1 -2.132 -2.510 0.532 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -0.549 -2.838 2.422 0.00 0.00 +0.052 C ATOM 14 C LIG 1 0.134 -0.405 0.987 0.00 0.00 +0.003 C ATOM 15 C LIG 1 1.459 -2.112 -0.275 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -2.215 -1.717 -0.564 0.00 0.00 -0.000 C ATOM 17 C LIG 1 0.258 0.595 -2.288 0.00 0.00 -0.032 C ATOM 18 C LIG 1 0.951 1.566 -2.343 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -0.342 0.842 0.753 0.00 0.00 -0.004 C ATOM 20 C LIG 1 0.782 2.792 -1.660 0.00 0.00 -0.021 C ATOM 21 C LIG 1 1.815 3.446 -1.184 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.093 4.267 -0.016 0.00 0.00 +0.173 C ATOM 23 O LIG 1 3.157 4.796 0.249 0.00 0.00 -0.291 OA ATOM 24 C LIG 1 0.883 4.342 0.775 0.00 0.00 +0.070 C ATOM 25 C LIG 1 -0.269 3.701 0.383 0.00 0.00 +0.012 C ENDROOT TORSDOF 0 ENDMDL MODEL 316 REMARK Name = DCSD000329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.590 3.527 -1.855 0.00 0.00 +0.145 C ATOM 2 N LIG 1 2.000 4.386 -2.757 0.00 0.00 -0.172 N ATOM 3 H LIG 1 1.367 3.943 -3.418 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.156 5.762 -2.881 0.00 0.00 +0.267 C ATOM 5 O LIG 1 2.789 6.496 -2.125 0.00 0.00 -0.271 OA ATOM 6 C LIG 1 1.301 6.359 -3.999 0.00 0.00 +0.195 C ATOM 7 N LIG 1 1.493 5.587 -5.221 0.00 0.00 -0.194 N ATOM 8 H LIG 1 1.946 4.680 -5.155 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.086 6.036 -6.471 0.00 0.00 +0.264 C ATOM 10 O LIG 1 0.508 7.100 -6.683 0.00 0.00 -0.271 OA ATOM 11 CA LIG 1 1.390 5.030 -7.573 0.00 0.00 +0.205 C ATOM 12 N LIG 1 0.353 4.013 -7.473 0.00 0.00 -0.194 N ATOM 13 H LIG 1 -0.613 4.292 -7.620 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.619 2.680 -7.186 0.00 0.00 +0.261 C ATOM 15 O LIG 1 1.742 2.209 -7.022 0.00 0.00 -0.272 OA ATOM 16 CA LIG 1 -0.658 1.851 -7.073 0.00 0.00 +0.191 C ATOM 17 C LIG 1 -1.364 2.092 -5.734 0.00 0.00 +0.143 C ATOM 18 N LIG 1 -0.522 1.762 -4.594 0.00 0.00 -0.202 N ATOM 19 H LIG 1 0.328 2.305 -4.473 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.840 0.807 -3.640 0.00 0.00 +0.265 C ATOM 21 O LIG 1 -1.815 0.060 -3.704 0.00 0.00 -0.271 OA ATOM 22 C LIG 1 0.249 0.632 -2.578 0.00 0.00 +0.097 C ATOM 23 N LIG 1 0.851 1.927 -2.293 0.00 0.00 -0.189 N ATOM 24 H LIG 1 0.251 2.744 -2.356 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 3.516 3.839 -0.938 0.00 0.00 +0.112 C ATOM 26 C LIG 1 2.179 2.086 -1.931 0.00 0.00 +0.282 C ATOM 27 O LIG 1 2.966 1.172 -1.702 0.00 0.00 -0.267 OA ENDROOT BRANCH 22 28 ATOM 28 C LIG 1 -0.299 -0.001 -1.305 0.00 0.00 +0.089 C ATOM 29 N LIG 1 0.777 -0.180 -0.341 0.00 0.00 -0.062 N ATOM 30 H LIG 1 1.694 -0.404 -0.718 0.00 0.00 -0.020 HD ATOM 31 C LIG 1 0.610 -0.191 1.031 0.00 0.00 +0.475 C ATOM 32 N LIG 1 -0.661 0.085 1.496 0.00 0.00 -0.061 N ATOM 33 H LIG 1 -0.821 0.084 2.499 0.00 0.00 +0.000 HD ATOM 34 C LIG 1 -1.823 0.274 0.652 0.00 0.00 +0.211 C ATOM 35 N LIG 1 1.600 -0.432 1.848 0.00 0.00 +0.127 NA ATOM 36 H LIG 1 2.439 -0.608 1.295 0.00 0.00 +0.000 HD ATOM 37 C LIG 1 -1.396 0.869 -0.684 0.00 0.00 +0.334 C ENDBRANCH 22 28 BRANCH 25 38 ATOM 38 N LIG 1 3.978 5.103 -0.761 0.00 0.00 -0.157 N ATOM 39 H LIG 1 3.994 5.717 -1.574 0.00 0.00 +0.000 HD ATOM 40 C LIG 1 4.431 5.607 0.457 0.00 0.00 +0.363 C ATOM 41 O LIG 1 4.470 4.981 1.515 0.00 0.00 -0.247 OA ATOM 42 N LIG 1 4.847 6.923 0.351 0.00 0.00 -0.068 N ATOM 43 H LIG 1 5.204 7.427 1.156 0.00 0.00 +0.000 HD ATOM 44 H LIG 1 4.795 7.391 -0.548 0.00 0.00 +0.000 HD ENDBRANCH 25 38 BRANCH 16 45 ATOM 45 N LIG 1 -0.309 0.441 -7.245 0.00 0.00 -0.121 NA ATOM 46 H1 LIG 1 -0.943 -0.243 -6.895 0.00 0.00 +0.000 HD ATOM 47 H2 LIG 1 0.431 0.216 -7.872 0.00 0.00 +0.000 HD ENDBRANCH 16 45 BRANCH 11 48 ATOM 48 C LIG 1 1.375 5.668 -8.955 0.00 0.00 +0.213 C BRANCH 48 49 ATOM 49 O LIG 1 2.604 6.343 -9.157 0.00 0.00 -0.218 OA ATOM 50 H LIG 1 2.568 6.740 -10.044 0.00 0.00 +0.000 HD ENDBRANCH 48 49 ENDBRANCH 11 48 BRANCH 6 51 ATOM 51 C LIG 1 -0.165 6.387 -3.575 0.00 0.00 +0.146 C BRANCH 51 52 ATOM 52 N LIG 1 -0.312 7.173 -2.397 0.00 0.00 -0.202 N ATOM 53 H LIG 1 -0.229 6.705 -1.488 0.00 0.00 +0.000 HD ATOM 54 C LIG 1 -0.562 8.549 -2.410 0.00 0.00 +0.259 C ATOM 55 O LIG 1 -0.682 9.220 -3.434 0.00 0.00 -0.272 OA BRANCH 54 56 ATOM 56 C LIG 1 -0.711 9.146 -1.014 0.00 0.00 +0.169 C BRANCH 56 57 ATOM 57 N LIG 1 -2.091 9.628 -0.936 0.00 0.00 -0.123 NA ATOM 58 H LIG 1 -2.793 9.107 -1.412 0.00 0.00 +0.000 HD ATOM 59 H LIG 1 -2.304 10.323 -0.256 0.00 0.00 +0.000 HD ENDBRANCH 56 57 BRANCH 56 60 ATOM 60 C LIG 1 0.268 10.302 -0.762 0.00 0.00 +0.030 C BRANCH 60 61 ATOM 61 C LIG 1 1.731 9.840 -0.833 0.00 0.00 +0.022 C BRANCH 61 62 ATOM 62 C LIG 1 2.717 10.962 -0.514 0.00 0.00 +0.109 C BRANCH 62 63 ATOM 63 N LIG 1 4.074 10.474 -0.547 0.00 0.00 -0.131 NA ATOM 64 H LIG 1 4.337 9.813 -1.258 0.00 0.00 +0.000 HD ATOM 65 H LIG 1 4.774 10.947 -0.002 0.00 0.00 +0.000 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 56 60 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 6 51 TORSDOF 13 ENDMDL MODEL 317 REMARK Name = DCSD000330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.769 -4.130 -4.121 0.00 0.00 +0.000 A ATOM 2 C LIG 1 4.982 -3.042 -4.494 0.00 0.00 +0.001 A ATOM 3 C LIG 1 4.719 -1.992 -3.594 0.00 0.00 +0.014 A ATOM 4 C LIG 1 3.957 -0.854 -4.114 0.00 0.00 +0.001 C ATOM 5 C LIG 1 3.087 -0.123 -3.410 0.00 0.00 +0.001 C ATOM 6 C LIG 1 2.752 -0.344 -2.002 0.00 0.00 +0.014 A ATOM 7 C LIG 1 3.699 -0.705 -1.026 0.00 0.00 +0.060 A ATOM 8 N LIG 1 5.074 -0.982 -1.339 0.00 0.00 -0.219 N ATOM 9 C LIG 1 6.163 -0.489 -0.578 0.00 0.00 +0.350 C ATOM 10 O LIG 1 7.341 -0.826 -0.726 0.00 0.00 -0.248 OA ATOM 11 N LIG 1 5.849 0.519 0.320 0.00 0.00 -0.069 N ATOM 12 H LIG 1 6.533 0.960 0.925 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.886 0.833 0.374 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 3.277 -0.827 0.314 0.00 0.00 +0.015 A ATOM 15 C LIG 1 1.955 -0.578 0.682 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.029 -0.201 -0.281 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.426 -0.080 -1.612 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.280 -2.030 -2.303 0.00 0.00 +0.060 A ATOM 19 C LIG 1 6.077 -3.138 -1.948 0.00 0.00 +0.015 A ATOM 20 C LIG 1 6.315 -4.178 -2.846 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 318 REMARK Name = DCSD000331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.636 1.240 0.266 0.00 0.00 +0.106 A ATOM 2 N LIG 1 -0.100 0.071 0.240 0.00 0.00 -0.221 N ATOM 3 C LIG 1 -0.025 -0.879 1.462 0.00 0.00 +0.423 C ATOM 4 O LIG 1 0.512 -1.962 1.290 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 0.414 -0.116 -1.255 0.00 0.00 +0.172 A ATOM 6 S LIG 1 1.200 -1.438 -1.920 0.00 0.00 -0.012 S ATOM 7 N LIG 1 0.007 1.254 -1.981 0.00 0.00 -0.304 N ATOM 8 C LIG 1 0.285 1.533 -3.379 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -0.572 1.947 -1.059 0.00 0.00 +0.097 A ENDROOT BRANCH 3 10 ATOM 10 O LIG 1 -0.574 -0.388 2.602 0.00 0.00 -0.432 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.508 -1.259 3.735 0.00 0.00 +0.210 C ATOM 12 C LIG 1 -1.157 -0.577 4.920 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 319 REMARK Name = DCSD000332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.360 1.366 1.619 0.00 0.00 +0.001 C ATOM 2 C LIG 1 -0.200 0.362 0.595 0.00 0.00 +0.019 C ATOM 3 C LIG 1 -0.834 -0.823 0.695 0.00 0.00 +0.081 C ATOM 4 N LIG 1 -0.612 -1.703 -0.333 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 0.194 -1.006 -1.079 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.823 -1.375 -2.362 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.630 -0.479 -2.957 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.911 0.836 -2.396 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 2.969 1.878 -3.278 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.373 1.240 -1.232 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.688 -1.128 1.819 0.00 0.00 +0.015 C ATOM 12 C LIG 1 -1.848 -0.197 2.785 0.00 0.00 -0.010 C ATOM 13 C LIG 1 0.505 0.342 -0.540 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.155 1.094 2.673 0.00 0.00 -0.004 C ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -2.708 -0.407 3.992 0.00 0.00 +0.126 C ATOM 16 C LIG 1 -1.842 -0.346 5.240 0.00 0.00 +0.017 C BRANCH 15 17 ATOM 17 C LIG 1 -3.861 0.608 3.961 0.00 0.00 +0.368 C ATOM 18 O LIG 1 -4.358 0.928 5.076 0.00 0.00 -0.245 OA ATOM 19 O LIG 1 -4.179 1.004 2.801 0.00 0.00 -0.245 OA ENDBRANCH 15 17 ENDBRANCH 12 15 TORSDOF 2 ENDMDL MODEL 320 REMARK Name = DCSD000333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.596 -3.294 -3.355 0.00 0.00 +0.213 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 3.834 -3.368 -2.646 0.00 0.00 -0.218 OA ATOM 3 H LIG 1 4.018 -4.310 -2.515 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 2.730 -4.015 -4.697 0.00 0.00 +0.126 C BRANCH 4 5 ATOM 5 N LIG 1 1.487 -3.989 -5.433 0.00 0.00 -0.211 NA ATOM 6 H LIG 1 1.216 -3.020 -5.621 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 1.606 -4.696 -6.705 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 C LIG 1 0.524 -4.219 -7.657 0.00 0.00 +0.224 C BRANCH 8 9 ATOM 9 O LIG 1 0.650 -2.815 -7.848 0.00 0.00 -0.471 OA BRANCH 9 13 ATOM 10 C LIG 1 -2.110 -1.032 -10.399 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -2.029 -0.621 -9.068 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -1.105 -1.216 -8.210 0.00 0.00 +0.172 A ATOM 13 C LIG 1 -0.262 -2.222 -8.682 0.00 0.00 +0.172 A ATOM 14 C LIG 1 -0.343 -2.633 -10.013 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -1.267 -2.037 -10.871 0.00 0.00 +0.003 A BRANCH 12 16 ATOM 16 O LIG 1 -1.036 -0.807 -6.912 0.00 0.00 -0.468 OA ATOM 17 C LIG 1 -1.867 -1.487 -5.973 0.00 0.00 +0.253 C ENDBRANCH 12 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 C LIG 1 2.205 -1.827 -3.497 0.00 0.00 +0.239 C BRANCH 18 19 ATOM 19 O LIG 1 2.931 -1.258 -4.589 0.00 0.00 -0.473 OA BRANCH 19 20 ATOM 20 C LIG 1 2.332 -0.257 -5.279 0.00 0.00 +0.140 A ATOM 21 C LIG 1 2.578 -0.038 -6.618 0.00 0.00 +0.053 A ATOM 22 C LIG 1 3.407 -0.663 -7.622 0.00 0.00 +0.022 C ATOM 23 C LIG 1 3.172 0.099 -8.847 0.00 0.00 +0.081 C ATOM 24 N LIG 1 2.349 1.056 -8.719 0.00 0.00 -0.245 NA ATOM 25 C LIG 1 3.802 -0.231 -9.985 0.00 0.00 +0.019 C ATOM 26 C LIG 1 4.722 -1.363 -9.969 0.00 0.00 +0.002 C ATOM 27 C LIG 1 4.936 -2.063 -8.836 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.251 -1.704 -7.600 0.00 0.00 +0.002 C ATOM 29 C LIG 1 1.959 1.001 -7.345 0.00 0.00 +0.084 A ATOM 30 C LIG 1 1.065 1.850 -6.713 0.00 0.00 +0.019 A ATOM 31 C LIG 1 0.804 1.643 -5.355 0.00 0.00 +0.005 A ATOM 32 C LIG 1 1.431 0.601 -4.646 0.00 0.00 +0.037 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 11 ENDMDL MODEL 321 REMARK Name = DCSD000334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.434 -0.411 -2.066 0.00 0.00 +0.241 C ATOM 2 O LIG 1 -0.664 -0.323 -2.594 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.672 -0.386 -2.691 0.00 0.00 -0.205 N ATOM 4 H LIG 1 1.788 -0.296 -3.696 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 2.765 -0.571 -1.775 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.164 -0.233 -0.402 0.00 0.00 +0.029 C ATOM 7 C LIG 1 2.285 1.278 -0.083 0.00 0.00 +0.002 C ATOM 8 C LIG 1 3.714 1.712 0.248 0.00 0.00 +0.000 C ATOM 9 C LIG 1 4.328 0.855 1.349 0.00 0.00 +0.000 C ATOM 10 C LIG 1 4.243 -0.632 1.020 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.806 -1.058 0.728 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.680 -0.619 -0.592 0.00 0.00 +0.088 C ENDROOT TORSDOF 0 ENDMDL MODEL 322 REMARK Name = DCSD000335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.773 -3.303 1.866 0.00 0.00 +0.264 C ATOM 2 O LIG 1 -2.066 -4.215 1.444 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 -2.377 -1.992 2.032 0.00 0.00 -0.194 N ATOM 4 H LIG 1 -3.021 -1.300 2.384 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 -1.028 -1.528 1.714 0.00 0.00 +0.200 C ATOM 6 C LIG 1 -0.748 -1.382 0.202 0.00 0.00 +0.157 C ATOM 7 S LIG 1 0.728 -2.214 -0.431 0.00 0.00 -0.113 S ATOM 8 C LIG 1 0.879 -1.099 -1.873 0.00 0.00 +0.098 C ATOM 9 C LIG 1 0.730 0.370 -1.522 0.00 0.00 +0.067 C ATOM 10 CL LIG 1 1.437 1.408 -2.728 0.00 0.00 -0.085 Cl ATOM 11 CA LIG 1 0.153 0.852 -0.401 0.00 0.00 +0.142 C ATOM 12 N LIG 1 -0.419 0.002 0.491 0.00 0.00 -0.241 N ATOM 13 C LIG 1 -0.862 0.019 1.765 0.00 0.00 +0.253 C ATOM 14 O LIG 1 -0.992 0.886 2.598 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 0.177 2.345 -0.084 0.00 0.00 +0.402 C ATOM 16 OXT LIG 1 1.170 2.720 0.589 0.00 0.00 -0.239 OA ATOM 17 O LIG 1 -0.800 2.992 -0.541 0.00 0.00 -0.239 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 CA LIG 1 -4.241 -3.494 2.227 0.00 0.00 +0.192 C BRANCH 18 22 ATOM 19 C LIG 1 -6.808 -2.930 -1.178 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.302 -4.198 -0.888 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -5.470 -4.380 0.217 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -5.143 -3.296 1.031 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.649 -2.029 0.740 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -6.481 -1.846 -0.364 0.00 0.00 -0.000 A ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 N LIG 1 -4.396 -4.807 2.805 0.00 0.00 -0.118 NA ATOM 26 H1 LIG 1 -3.642 -5.190 3.350 0.00 0.00 +0.000 HD ATOM 27 H2 LIG 1 -5.310 -5.224 2.830 0.00 0.00 +0.000 HD ENDBRANCH 18 25 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 323 REMARK Name = DCSD000336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.394 -1.446 -0.971 0.00 0.00 +0.264 C ATOM 2 O LIG 1 4.587 -0.485 -1.714 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 3.161 -1.908 -0.561 0.00 0.00 -0.194 N ATOM 4 H LIG 1 3.086 -2.706 0.051 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.200 C ATOM 6 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.157 C ATOM 7 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 8 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.083 C ATOM 9 C LIG 1 -0.916 1.403 0.482 0.00 0.00 -0.013 C ATOM 10 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.029 C ATOM 11 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.128 C ATOM 12 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 13 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.147 -2.930 -0.075 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 -1.895 -0.765 1.232 0.00 0.00 +0.401 C ATOM 16 OXT LIG 1 -1.777 -0.923 2.475 0.00 0.00 -0.239 OA ATOM 17 O LIG 1 -2.777 -1.177 0.433 0.00 0.00 -0.239 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 CA LIG 1 5.525 -2.310 -0.426 0.00 0.00 +0.192 C BRANCH 18 22 ATOM 19 C LIG 1 6.518 -5.519 -3.112 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.164 -4.288 -3.226 0.00 0.00 -0.000 A ATOM 21 C LIG 1 6.842 -3.247 -2.355 0.00 0.00 -0.002 A ATOM 22 C LIG 1 5.873 -3.438 -1.369 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.227 -4.668 -1.255 0.00 0.00 -0.002 A ATOM 24 C LIG 1 5.549 -5.709 -2.126 0.00 0.00 -0.000 A ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 N LIG 1 6.658 -1.457 -0.165 0.00 0.00 -0.118 NA ATOM 26 H1 LIG 1 6.496 -0.511 0.136 0.00 0.00 +0.000 HD ATOM 27 H2 LIG 1 7.572 -1.870 -0.089 0.00 0.00 +0.000 HD ENDBRANCH 18 25 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 324 REMARK Name = DCSD000337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.285 -0.484 2.007 0.00 0.00 -0.235 N ATOM 2 C LIG 1 -0.708 -0.565 0.613 0.00 0.00 +0.119 C ATOM 3 C LIG 1 0.032 -1.624 2.753 0.00 0.00 +0.405 C ATOM 4 O LIG 1 0.392 -1.605 3.929 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.212 0.854 2.576 0.00 0.00 +0.182 C ATOM 6 C LIG 1 -1.595 1.487 2.588 0.00 0.00 +0.034 C BRANCH 5 7 ATOM 7 C LIG 1 0.859 1.695 1.860 0.00 0.00 +0.383 C ATOM 8 O LIG 1 1.782 1.018 1.322 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 0.704 2.947 1.890 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O LIG 1 -0.101 -2.782 2.032 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 0.207 -3.997 2.726 0.00 0.00 +0.138 C ATOM 12 C LIG 1 1.666 -3.944 3.177 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.012 -5.152 1.751 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.730 -4.122 3.927 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 325 REMARK Name = DCSD000338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.238 -2.374 -1.220 0.00 0.00 +0.000 C ATOM 2 N LIG 1 -0.889 -2.190 -2.397 0.00 0.00 +0.000 N ATOM 3 C LIG 1 -0.238 -2.123 -3.690 0.00 0.00 +0.000 C ATOM 4 S LIG 1 1.066 -0.875 -3.614 0.00 0.00 +0.000 S ATOM 5 C LIG 1 1.976 -1.748 -2.292 0.00 0.00 +0.000 C ATOM 6 CA LIG 1 -1.605 -1.660 -4.244 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -2.155 -2.013 -2.831 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -3.237 -2.040 -2.294 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 1.103 -2.223 -1.133 0.00 0.00 +0.000 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -2.223 -2.427 -5.324 0.00 0.00 +0.000 N ATOM 11 H LIG 1 -3.015 -3.014 -5.117 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -1.753 -2.371 -6.618 0.00 0.00 +0.000 C ATOM 13 O LIG 1 -0.798 -1.697 -7.001 0.00 0.00 +0.000 OA BRANCH 12 14 ATOM 14 C LIG 1 -2.542 -3.271 -7.538 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N LIG 1 -3.169 -2.452 -8.574 0.00 0.00 +0.000 N ATOM 16 N LIG 1 -2.571 -2.145 -9.709 0.00 0.00 +0.000 NA ATOM 17 N LIG 1 -3.491 -1.351 -10.437 0.00 0.00 +0.000 NA ATOM 18 N LIG 1 -4.566 -1.183 -9.799 0.00 0.00 +0.000 NA ATOM 19 C LIG 1 -4.486 -1.877 -8.517 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 10 BRANCH 1 20 ATOM 20 C LIG 1 -1.056 -2.683 0.029 0.00 0.00 +0.000 C ATOM 21 OXT LIG 1 -1.199 -3.910 0.273 0.00 0.00 -0.500 OA ATOM 22 O LIG 1 -1.476 -1.670 0.646 0.00 0.00 -0.500 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 1.908 -2.487 0.117 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 S LIG 1 2.005 -0.978 1.094 0.00 0.00 +0.000 S BRANCH 24 25 ATOM 25 C LIG 1 2.999 -1.604 2.476 0.00 0.00 +0.000 C ATOM 26 S LIG 1 3.770 -0.240 3.395 0.00 0.00 +0.000 S ATOM 27 C LIG 1 2.654 -0.572 4.701 0.00 0.00 +0.000 C ATOM 28 N LIG 1 1.887 -1.611 4.596 0.00 0.00 +0.000 NA ATOM 29 C LIG 1 2.606 0.380 5.848 0.00 0.00 +0.000 C ATOM 30 N LIG 1 2.187 -2.304 3.465 0.00 0.00 +0.000 N ATOM 31 H LIG 1 1.362 -2.740 3.060 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 7 ENDMDL MODEL 326 REMARK Name = DCSD000346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.090 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.915 -2.246 2.723 0.00 0.00 -0.179 N ATOM 8 H LIG 1 3.828 -2.229 3.745 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.070 -2.865 2.226 0.00 0.00 +0.246 C ATOM 10 O LIG 1 5.395 -3.003 1.051 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.948 -3.384 3.336 0.00 0.00 +0.097 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.095 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.323 0.115 3.635 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.040 0.559 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 327 REMARK Name = DCSD000347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.201 C ATOM 2 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.157 C ATOM 3 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 4 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.086 C ATOM 5 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.030 C ATOM 6 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.131 C ATOM 7 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 8 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.147 -2.930 -0.075 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.378 -1.442 -0.973 0.00 0.00 +0.289 C ATOM 11 O LIG 1 4.653 -0.503 -1.703 0.00 0.00 -0.267 OA ATOM 12 N LIG 1 3.161 -1.908 -0.561 0.00 0.00 -0.190 N ATOM 13 H LIG 1 3.092 -2.712 0.042 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 C LIG 1 5.511 -2.252 -0.399 0.00 0.00 +0.208 C ATOM 15 N LIG 1 5.960 -3.291 -1.036 0.00 0.00 -0.075 NA BRANCH 14 19 ATOM 16 C LIG 1 6.689 -0.925 2.850 0.00 0.00 +0.044 A ATOM 17 C LIG 1 7.472 -2.025 2.588 0.00 0.00 +0.180 A ATOM 18 O LIG 1 7.118 -2.592 1.405 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 6.097 -1.845 0.906 0.00 0.00 +0.171 A ATOM 20 C LIG 1 5.796 -0.808 1.758 0.00 0.00 +0.043 A ENDBRANCH 14 19 BRANCH 15 21 ATOM 21 O LIG 1 5.270 -3.503 -2.237 0.00 0.00 -0.373 OA ATOM 22 C LIG 1 5.820 -4.651 -2.866 0.00 0.00 +0.288 C ENDBRANCH 15 21 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 -1.895 -0.765 1.232 0.00 0.00 +0.401 C ATOM 24 OXT LIG 1 -1.777 -0.923 2.475 0.00 0.00 -0.239 OA ATOM 25 O LIG 1 -2.777 -1.177 0.433 0.00 0.00 -0.239 OA ENDBRANCH 6 23 BRANCH 5 26 ATOM 26 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 O LIG 1 -1.499 3.147 2.001 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.398 3.955 2.651 0.00 0.00 +0.441 C ATOM 29 O LIG 1 -3.615 3.905 2.500 0.00 0.00 -0.223 OA ATOM 30 N LIG 1 -1.759 4.831 3.493 0.00 0.00 -0.048 N ATOM 31 H LIG 1 -0.749 4.834 3.584 0.00 0.00 +0.000 HD ATOM 32 H LIG 1 -2.308 5.488 4.037 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 8 ENDMDL MODEL 328 REMARK Name = DCSD000348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.561 -1.565 3.921 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.313 -1.881 3.391 0.00 0.00 +0.153 A ATOM 3 F LIG 1 3.752 -3.065 3.675 0.00 0.00 -0.203 F ATOM 4 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.250 0.269 2.286 0.00 0.00 +0.034 A ATOM 6 C LIG 1 5.510 0.606 2.810 0.00 0.00 +0.064 A ATOM 7 N LIG 1 6.110 1.866 2.515 0.00 0.00 -0.328 N ATOM 8 C LIG 1 7.275 2.190 2.959 0.00 0.00 +0.086 C ATOM 9 C LIG 1 8.093 1.280 3.811 0.00 0.00 +0.136 C ATOM 10 C LIG 1 7.472 -0.022 4.212 0.00 0.00 +0.205 C ATOM 11 O LIG 1 8.023 -0.803 4.980 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 6.155 -0.329 3.630 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.010 -0.721 0.740 0.00 0.00 +0.110 C ATOM 15 C LIG 1 0.882 -1.548 0.123 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.240 -1.695 1.049 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -0.968 -2.257 0.608 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 0.203 -2.356 2.275 0.00 0.00 +0.110 C ATOM 19 C LIG 1 1.305 -1.558 2.972 0.00 0.00 +0.110 C ENDBRANCH 4 13 BRANCH 7 20 ATOM 20 C LIG 1 5.371 2.843 1.655 0.00 0.00 +0.086 C ATOM 21 C LIG 1 5.125 4.221 2.196 0.00 0.00 +0.025 C ATOM 22 C LIG 1 3.988 3.250 2.071 0.00 0.00 +0.025 C ENDBRANCH 7 20 BRANCH 9 23 ATOM 23 C LIG 1 8.499 2.040 5.060 0.00 0.00 +0.392 C ATOM 24 O LIG 1 9.741 2.240 5.178 0.00 0.00 -0.240 OA ATOM 25 O LIG 1 7.549 2.374 5.821 0.00 0.00 -0.240 OA ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 329 REMARK Name = DCSD000349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.301 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.122 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 -0.244 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 -0.244 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.135 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.135 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 -0.442 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 -0.440 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.616 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.088 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.253 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 330 REMARK Name = DCSD000351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.441 1.040 2.008 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 2.507 2.841 4.583 0.00 0.00 +0.152 C ATOM 3 C LIG 1 1.559 2.491 5.748 0.00 0.00 +0.138 C ATOM 4 O LIG 1 1.119 1.130 5.617 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 0.367 0.904 4.424 0.00 0.00 +0.266 C ATOM 6 C LIG 1 1.234 1.168 3.188 0.00 0.00 +0.205 C ATOM 7 C LIG 1 2.230 2.598 7.115 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.818 2.582 3.228 0.00 0.00 +0.204 C BRANCH 2 9 ATOM 9 N LIG 1 2.974 4.226 4.653 0.00 0.00 -0.128 NA ATOM 10 H LIG 1 3.148 4.614 5.554 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.292 4.654 3.813 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 5 12 ATOM 12 O LIG 1 -0.767 1.766 4.375 0.00 0.00 -0.326 OA ATOM 13 C LIG 1 -1.818 1.287 5.200 0.00 0.00 +0.177 C ENDBRANCH 5 12 BRANCH 8 14 ATOM 14 O LIG 1 2.766 2.717 2.170 0.00 0.00 -0.219 OA ATOM 15 H LIG 1 3.458 2.059 2.336 0.00 0.00 +0.000 HD ENDBRANCH 8 14 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 C LIG 1 1.221 0.575 0.908 0.00 0.00 +0.258 C ATOM 17 O LIG 1 1.323 -0.855 0.890 0.00 0.00 -0.303 OA ATOM 18 C LIG 1 0.105 -1.527 0.559 0.00 0.00 +0.268 C ATOM 19 C LIG 1 -0.400 -1.082 -0.814 0.00 0.00 +0.203 C ATOM 20 C LIG 1 -0.574 0.437 -0.887 0.00 0.00 +0.206 C ATOM 21 C LIG 1 0.728 1.119 -0.443 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 N LIG 1 0.557 2.572 -0.405 0.00 0.00 -0.125 NA ATOM 23 H LIG 1 1.197 3.102 0.144 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 -0.049 2.988 -1.076 0.00 0.00 +0.000 HD ENDBRANCH 21 22 BRANCH 18 25 ATOM 25 O LIG 1 -0.910 -1.326 1.540 0.00 0.00 -0.326 OA ATOM 26 C LIG 1 -0.677 -2.119 2.695 0.00 0.00 +0.177 C ENDBRANCH 18 25 BRANCH 19 27 ATOM 27 O LIG 1 -1.631 -1.732 -1.113 0.00 0.00 -0.346 OA ATOM 28 C LIG 1 -1.424 -3.082 -1.501 0.00 0.00 +0.174 C ENDBRANCH 19 27 BRANCH 20 29 ATOM 29 O LIG 1 -0.859 0.781 -2.244 0.00 0.00 -0.219 OA ATOM 30 H LIG 1 -0.107 0.468 -2.769 0.00 0.00 +0.000 HD ENDBRANCH 20 29 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 331 REMARK Name = DCSD000352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.159 -0.265 1.546 0.00 0.00 +0.197 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 1 4.298 -2.286 0.566 0.00 0.00 +0.004 A ATOM 3 C UNK A 1 3.986 -0.930 0.469 0.00 0.00 +0.010 A ATOM 4 C UNK A 1 4.437 -0.187 -0.622 0.00 0.00 +0.004 A ATOM 5 C UNK A 1 5.200 -0.800 -1.616 0.00 0.00 +0.075 A ATOM 6 C UNK A 1 5.512 -2.156 -1.519 0.00 0.00 +0.290 A ATOM 7 C UNK A 1 5.061 -2.899 -0.428 0.00 0.00 +0.075 A BRANCH 6 8 ATOM 8 N UNK A 1 6.289 -2.780 -2.531 0.00 0.00 +0.081 N ATOM 9 O UNK A 1 6.684 -2.094 -3.504 0.00 0.00 +0.042 OA ATOM 10 O UNK A 1 6.558 -4.001 -2.424 0.00 0.00 -0.576 OA ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 O UNK A 1 3.998 0.704 2.181 0.00 0.00 -0.216 OA ATOM 12 H UNK A 1 4.264 1.326 1.489 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C UNK A 1 1.884 0.428 1.018 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 N UNK A 1 1.233 1.139 2.102 0.00 0.00 -0.199 N ATOM 15 H UNK A 1 1.301 0.768 3.042 0.00 0.00 +0.000 HD ATOM 16 C UNK A 0 0.522 2.307 1.893 0.00 0.00 +0.272 C ATOM 17 O UNK A 0 0.368 2.853 0.802 0.00 0.00 -0.271 OA BRANCH 16 18 ATOM 18 C UNK A 0 -0.065 2.860 3.171 0.00 0.00 +0.236 C ATOM 19 CL UNK A 0 -1.825 2.919 2.986 0.00 0.00 -0.087 Cl ATOM 20 CL UNK A 0 0.605 4.479 3.427 0.00 0.00 -0.087 Cl ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 21 ATOM 21 C UNK A 1 0.879 -0.524 0.358 0.00 0.00 +0.206 C BRANCH 21 22 ATOM 22 O UNK A 1 0.436 -1.528 1.263 0.00 0.00 -0.218 OA ATOM 23 H UNK A 1 -0.191 -2.086 0.776 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 1 13 TORSDOF 8 ENDMDL MODEL 332 REMARK Name = DCSD000353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.021 -0.620 1.326 0.00 0.00 +0.235 C ATOM 2 N LIG 1 -0.598 -1.662 0.748 0.00 0.00 -0.172 N ATOM 3 O LIG 1 -0.659 -2.796 1.334 0.00 0.00 -0.623 OA ATOM 4 C LIG 1 -1.173 -1.590 -0.612 0.00 0.00 +0.450 C ATOM 5 C LIG 1 -0.004 -1.418 -1.556 0.00 0.00 +0.419 C ATOM 6 N LIG 1 0.709 -0.328 -1.580 0.00 0.00 -0.034 NA ATOM 7 C LIG 1 0.401 0.768 -0.752 0.00 0.00 +0.199 A ATOM 8 C LIG 1 0.484 2.041 -1.340 0.00 0.00 +0.048 A ATOM 9 C LIG 1 0.235 3.198 -0.602 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.096 3.103 0.745 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.409 4.528 1.657 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -0.174 1.852 1.354 0.00 0.00 +0.021 A ATOM 13 C LIG 1 0.078 0.684 0.616 0.00 0.00 +0.108 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.597 -0.991 5.262 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.238 -1.218 5.042 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.290 -1.096 3.757 0.00 0.00 +0.006 A ATOM 17 C LIG 1 0.540 -0.749 2.692 0.00 0.00 +0.065 A ATOM 18 C LIG 1 1.899 -0.522 2.911 0.00 0.00 +0.006 A ATOM 19 C LIG 1 2.427 -0.644 4.197 0.00 0.00 +0.000 A ENDBRANCH 1 17 BRANCH 5 20 ATOM 20 N LIG 1 0.278 -2.486 -2.372 0.00 0.00 -0.024 N ATOM 21 H LIG 1 -0.305 -3.279 -2.276 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 1.367 -2.420 -3.301 0.00 0.00 +0.306 C ENDBRANCH 5 20 TORSDOF 2 ENDMDL MODEL 333 REMARK Name = DCSD000354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -0.716 -0.155 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.647 -0.299 -1.370 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C LIG 1 2.254 1.103 -1.240 0.00 0.00 +0.047 C BRANCH 3 4 ATOM 4 C LIG 1 3.148 1.306 -0.020 0.00 0.00 +0.220 C BRANCH 4 5 ATOM 5 N LIG 1 4.253 0.388 0.015 0.00 0.00 -0.089 N ATOM 6 H LIG 1 4.427 -0.254 -0.773 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 5.181 0.320 1.085 0.00 0.00 +0.505 C ATOM 8 N LIG 1 6.189 -0.642 1.025 0.00 0.00 +0.132 N ATOM 9 H LIG 1 6.325 -1.245 0.220 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 6.878 -0.717 1.770 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 N LIG 1 5.032 1.187 2.178 0.00 0.00 +0.011 N ATOM 12 H LIG 1 4.597 2.092 2.001 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 5.410 0.927 3.506 0.00 0.00 +0.510 C ATOM 14 N LIG 1 5.258 1.975 4.420 0.00 0.00 +0.133 N ATOM 15 H LIG 1 4.800 2.849 4.176 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 5.548 1.866 5.389 0.00 0.00 +0.000 HD BRANCH 13 17 ATOM 17 N LIG 1 6.002 -0.289 3.869 0.00 0.00 -0.063 N ATOM 18 H LIG 1 5.809 -1.101 3.284 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 6.939 -0.472 4.934 0.00 0.00 +0.159 A ATOM 20 C LIG 1 6.994 -1.690 5.613 0.00 0.00 +0.038 A ATOM 21 C LIG 1 7.907 -1.869 6.652 0.00 0.00 +0.014 A ATOM 22 C LIG 1 8.765 -0.830 7.013 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 9.892 -1.050 8.295 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 8.710 0.388 6.335 0.00 0.00 +0.014 A ATOM 25 C LIG 1 7.797 0.567 5.296 0.00 0.00 +0.038 A ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 0.228 -2.119 -0.343 0.00 0.00 +0.047 C BRANCH 26 27 ATOM 27 C LIG 1 -0.620 -2.562 0.845 0.00 0.00 +0.220 C BRANCH 27 28 ATOM 28 N LIG 1 0.120 -2.578 2.076 0.00 0.00 -0.089 N ATOM 29 H LIG 1 -0.163 -1.977 2.865 0.00 0.00 +0.000 HD BRANCH 28 30 ATOM 30 C LIG 1 1.238 -3.419 2.308 0.00 0.00 +0.505 C ATOM 31 N LIG 1 1.901 -3.314 3.530 0.00 0.00 +0.132 N ATOM 32 H LIG 1 1.577 -2.714 4.281 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 2.704 -3.905 3.736 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 N LIG 1 1.661 -4.291 1.294 0.00 0.00 +0.011 N ATOM 35 H LIG 1 0.953 -4.633 0.646 0.00 0.00 +0.000 HD BRANCH 34 36 ATOM 36 C LIG 1 2.975 -4.734 1.069 0.00 0.00 +0.510 C ATOM 37 N LIG 1 3.156 -5.683 0.058 0.00 0.00 +0.133 N ATOM 38 H LIG 1 2.404 -5.968 -0.563 0.00 0.00 +0.000 HD ATOM 39 H LIG 1 4.077 -6.073 -0.131 0.00 0.00 +0.000 HD BRANCH 36 40 ATOM 40 N LIG 1 4.033 -4.316 1.887 0.00 0.00 -0.063 N ATOM 41 H LIG 1 3.929 -3.428 2.376 0.00 0.00 +0.000 HD BRANCH 40 43 ATOM 42 C LIG 1 5.151 -6.470 2.202 0.00 0.00 +0.038 A ATOM 43 C LIG 1 5.209 -5.077 2.178 0.00 0.00 +0.159 A ATOM 44 C LIG 1 6.414 -4.425 2.439 0.00 0.00 +0.038 A ATOM 45 C LIG 1 7.561 -5.167 2.723 0.00 0.00 +0.014 A ATOM 46 C LIG 1 7.503 -6.560 2.746 0.00 0.00 +0.058 A ATOM 47 CL LIG 1 8.918 -7.475 3.096 0.00 0.00 -0.082 Cl ATOM 48 C LIG 1 6.297 -7.212 2.485 0.00 0.00 +0.014 A ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 17 ENDMDL MODEL 334 REMARK Name = DCSD000356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.340 0.869 1.871 0.00 0.00 -0.200 N ATOM 2 H LIG 1 -0.928 0.203 2.362 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.492 1.696 2.607 0.00 0.00 +0.258 C ATOM 4 O LIG 1 1.250 2.541 2.133 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.374 1.478 4.093 0.00 0.00 +0.181 C ATOM 6 CL LIG 1 -0.146 3.004 4.827 0.00 0.00 -0.103 Cl ENDBRANCH 3 5 BRANCH 1 7 ATOM 7 C LIG 1 -0.402 0.921 0.429 0.00 0.00 +0.141 C BRANCH 7 9 ATOM 8 C LIG 1 1.605 0.337 -0.942 0.00 0.00 -0.003 C ATOM 9 C LIG 1 0.606 -0.028 -0.130 0.00 0.00 -0.003 C ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 3 ENDMDL MODEL 335 REMARK Name = DCSD000357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.342 0.434 0.944 0.00 0.00 -0.123 C ATOM 2 C LIG 1 0.428 -0.125 2.154 0.00 0.00 +0.166 C ATOM 3 C LIG 1 1.903 0.290 2.016 0.00 0.00 -0.228 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.236 -1.659 2.357 0.00 0.00 +0.223 C ATOM 5 CL LIG 1 -1.495 -2.075 2.649 0.00 0.00 -0.080 Cl ATOM 6 CL LIG 1 0.782 -2.603 0.927 0.00 0.00 -0.080 Cl ATOM 7 CL LIG 1 1.158 -2.260 3.786 0.00 0.00 -0.080 Cl ENDBRANCH 2 4 BRANCH 2 8 ATOM 8 O LIG 1 -0.068 0.561 3.314 0.00 0.00 -0.222 OA ATOM 9 H LIG 1 0.111 1.499 3.165 0.00 0.00 +0.037 HD ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 336 REMARK Name = DCSD000358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.312 -3.054 -0.723 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.468 -1.943 -0.799 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 -0.797 -1.960 -1.975 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.656 -0.863 0.059 0.00 0.00 +0.137 A ATOM 5 C LIG 1 1.689 -0.892 0.991 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.527 -2.010 1.054 0.00 0.00 +0.146 A ATOM 7 S LIG 1 3.836 -1.972 2.223 0.00 0.00 +0.096 S ATOM 8 O LIG 1 3.239 -1.757 3.526 0.00 0.00 -0.148 OA ATOM 9 O LIG 1 4.846 -1.081 1.688 0.00 0.00 -0.148 OA ATOM 10 N LIG 1 4.406 -3.567 2.147 0.00 0.00 -0.074 N ATOM 11 H LIG 1 4.918 -3.936 2.959 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 4.029 -4.478 1.133 0.00 0.00 +0.207 C ATOM 13 N LIG 1 3.137 -4.285 0.223 0.00 0.00 -0.224 NA ATOM 14 C LIG 1 2.359 -3.112 0.208 0.00 0.00 +0.103 A ENDROOT BRANCH 4 15 ATOM 15 S LIG 1 -0.370 0.556 0.010 0.00 0.00 +0.094 S ATOM 16 O LIG 1 -0.317 1.203 1.312 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -1.651 0.170 -0.560 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 N LIG 1 0.473 1.520 -1.120 0.00 0.00 +0.039 NA ATOM 19 H LIG 1 0.967 2.350 -0.770 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 0.056 1.647 -2.050 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 337 REMARK Name = DCSD000359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.075 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.398 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.208 OA ATOM 6 H LIG 1 -0.591 -3.312 -0.553 0.00 0.00 +0.171 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.400 C BRANCH 7 8 ATOM 8 C LIG 1 -0.337 -0.251 2.209 0.00 0.00 +0.084 C ATOM 9 O LIG 1 -0.483 0.898 2.718 0.00 0.00 -0.546 OA ATOM 10 O LIG 1 0.115 -1.303 2.741 0.00 0.00 -0.546 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 -1.692 0.669 0.448 0.00 0.00 -0.214 OA ATOM 12 H LIG 1 -1.249 1.509 0.636 0.00 0.00 +0.171 HD ENDBRANCH 7 11 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 338 REMARK Name = DCSD000360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 1.747 -1.102 4.421 0.00 0.00 +0.000 S ATOM 8 O LIG 1 3.116 -1.210 4.909 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 0.909 -0.001 4.877 0.00 0.00 +0.000 OA BRANCH 7 10 ATOM 10 N LIG 1 0.927 -2.572 4.712 0.00 0.00 -1.000 NA ATOM 11 H LIG 1 -0.022 -2.693 4.338 0.00 0.00 +0.000 HD ATOM 12 CL LIG 1 1.229 -3.328 6.221 0.00 0.00 +0.000 Cl ENDBRANCH 7 10 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 339 REMARK Name = DCSD000361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.000 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.000 S ATOM 9 O LIG 1 -0.133 0.607 4.133 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -1.186 1.247 1.938 0.00 0.00 +0.000 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.655 -1.091 2.913 0.00 0.00 -1.000 NA ATOM 12 H LIG 1 -1.988 -1.537 2.049 0.00 0.00 +0.000 HD ATOM 13 CL LIG 1 -2.780 -1.054 4.207 0.00 0.00 +0.000 Cl ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 340 REMARK Name = DCSD000362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CG LYS A 1 1.388 -0.068 1.652 0.00 0.00 +0.000 A ATOM 2 CB LYS A 1 1.652 -0.623 2.900 0.00 0.00 +0.000 A ATOM 3 CA LYS A 1 0.730 -1.516 3.421 0.00 0.00 +0.000 A ATOM 4 N LYS A 1 -0.409 -1.882 2.791 0.00 0.00 +0.000 NA ATOM 5 CE LYS A 1 -0.632 -1.322 1.580 0.00 0.00 +0.000 A ATOM 6 CD LYS A 1 0.227 -0.420 0.973 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LYS A 1 0.988 -2.118 4.741 0.00 0.00 +0.000 C ATOM 8 OXT LYS A 1 2.064 -1.793 5.368 0.00 0.00 -0.500 OA ATOM 9 O LYS A 1 0.129 -2.947 5.221 0.00 0.00 -0.500 OA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 341 REMARK Name = DCSD000363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.113 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.205 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.202 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 7 18 ATOM 18 O LIG 1 4.512 0.057 -0.129 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 5.247 0.684 -0.220 0.00 0.00 +0.000 HD ENDBRANCH 7 18 BRANCH 9 20 ATOM 20 O LIG 1 -0.230 -0.150 0.023 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -0.010 -1.089 0.124 0.00 0.00 +0.000 HD ENDBRANCH 9 20 TORSDOF 3 ENDMDL MODEL 342 REMARK Name = DCSD000364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.692 1.146 -0.643 0.00 0.00 -0.090 N ATOM 2 H LIG 1 0.907 2.060 -0.252 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.236 1.014 0.840 0.00 0.00 +0.016 N ATOM 4 H LIG 1 -2.050 0.518 1.194 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.431 0.448 -0.163 0.00 0.00 +0.470 C BRANCH 5 6 ATOM 6 N LIG 1 -0.750 -0.817 -0.686 0.00 0.00 -0.087 N ATOM 7 H LIG 1 -0.158 -1.213 -1.412 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.905 -1.586 -0.224 0.00 0.00 +0.267 C ENDBRANCH 5 6 BRANCH 3 9 ATOM 9 C LIG 1 -0.951 2.321 1.419 0.00 0.00 +0.296 C ATOM 10 N LIG 1 -0.726 3.361 1.882 0.00 0.00 -0.150 NA ENDBRANCH 3 9 ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 C LIG 1 1.565 0.604 -1.686 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 2.713 1.538 -2.045 0.00 0.00 +0.105 C BRANCH 12 13 ATOM 13 S LIG 1 2.126 3.129 -2.701 0.00 0.00 -0.130 S BRANCH 13 14 ATOM 14 C LIG 1 1.693 2.579 -4.367 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 1.164 3.719 -5.159 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -0.080 4.056 -5.214 0.00 0.00 -0.226 NA ATOM 17 C LIG 1 -0.098 5.136 -6.058 0.00 0.00 +0.198 C ATOM 18 N LIG 1 1.032 5.536 -6.555 0.00 0.00 -0.227 NA ATOM 19 C LIG 1 2.037 4.609 -5.991 0.00 0.00 +0.075 C ATOM 20 C LIG 1 2.738 3.868 -7.111 0.00 0.00 +0.053 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 343 REMARK Name = DCSD000365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.212 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.099 5.630 -1.541 0.00 0.00 +0.265 C ATOM 12 O LIG 1 -1.250 5.786 -2.432 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -2.533 6.671 -0.716 0.00 0.00 -0.200 N ATOM 14 H LIG 1 -3.276 6.501 -0.046 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.037 8.025 -0.817 0.00 0.00 +0.133 C BRANCH 15 16 ATOM 16 C LIG 1 -0.819 8.257 0.062 0.00 0.00 +0.096 C BRANCH 16 17 ATOM 17 N LIG 1 -0.341 9.610 -0.026 0.00 0.00 -0.271 NA BRANCH 17 18 ATOM 18 C LIG 1 0.466 9.971 1.150 0.00 0.00 +0.072 C ATOM 19 C LIG 1 1.699 9.136 1.232 0.00 0.00 +0.019 C ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 0.451 9.820 -1.248 0.00 0.00 +0.072 C ATOM 21 C LIG 1 0.872 11.244 -1.378 0.00 0.00 +0.019 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 11 BRANCH 6 22 ATOM 22 O LIG 1 -6.037 2.885 -1.450 0.00 0.00 -0.460 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.593 1.594 -1.235 0.00 0.00 +0.207 C BRANCH 23 24 ATOM 24 C LIG 1 -8.095 1.661 -1.472 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -8.763 0.307 -1.242 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -10.268 0.388 -1.438 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 10 ENDMDL MODEL 344 REMARK Name = DCSD000366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.561 -1.565 3.921 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.313 -1.881 3.391 0.00 0.00 +0.153 A ATOM 3 F LIG 1 3.752 -3.065 3.675 0.00 0.00 -0.203 F ATOM 4 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.250 0.269 2.286 0.00 0.00 +0.034 A ATOM 6 C LIG 1 5.510 0.606 2.810 0.00 0.00 +0.064 A ATOM 7 N LIG 1 6.110 1.866 2.515 0.00 0.00 -0.328 N ATOM 8 C LIG 1 7.275 2.190 2.959 0.00 0.00 +0.086 C ATOM 9 C LIG 1 8.093 1.280 3.811 0.00 0.00 +0.136 C ATOM 10 C LIG 1 7.472 -0.022 4.212 0.00 0.00 +0.205 C ATOM 11 O LIG 1 8.023 -0.803 4.980 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 6.155 -0.329 3.630 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.010 -0.721 0.740 0.00 0.00 +0.110 C ATOM 15 C LIG 1 0.882 -1.548 0.123 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.240 -1.695 1.049 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -0.968 -2.257 0.608 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 0.203 -2.356 2.275 0.00 0.00 +0.110 C ATOM 19 C LIG 1 1.305 -1.558 2.972 0.00 0.00 +0.110 C ENDBRANCH 4 13 BRANCH 7 20 ATOM 20 C LIG 1 5.371 2.843 1.655 0.00 0.00 +0.086 C ATOM 21 C LIG 1 5.125 4.221 2.196 0.00 0.00 +0.025 C ATOM 22 C LIG 1 3.988 3.250 2.071 0.00 0.00 +0.025 C ENDBRANCH 7 20 BRANCH 9 23 ATOM 23 C LIG 1 8.499 2.040 5.060 0.00 0.00 +0.392 C ATOM 24 O LIG 1 9.741 2.240 5.178 0.00 0.00 -0.240 OA ATOM 25 O LIG 1 7.549 2.374 5.821 0.00 0.00 -0.240 OA ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 345 REMARK Name = DCSD000367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.711 -0.623 -1.158 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.251 -1.590 -2.008 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.470 -2.684 -2.337 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.798 -3.824 -3.223 0.00 0.00 +0.169 C ATOM 5 O LIG 1 0.665 -4.720 -3.120 0.00 0.00 -0.346 OA ATOM 6 C LIG 1 -0.425 -4.095 -2.370 0.00 0.00 +0.130 C ATOM 7 C LIG 1 0.180 -2.826 -1.844 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.369 -1.870 -1.003 0.00 0.00 -0.001 A ATOM 9 C LIG 1 0.408 -0.762 -0.659 0.00 0.00 +0.010 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.811 -5.048 -1.288 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.106 -5.995 -0.832 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.254 -6.885 0.179 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -1.532 -6.828 0.735 0.00 0.00 +0.140 A ATOM 14 F LIG 1 -1.878 -7.681 1.709 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -2.450 -5.881 0.280 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -2.089 -4.991 -0.732 0.00 0.00 +0.001 A ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 2.490 0.519 -0.796 0.00 0.00 +0.100 C ATOM 18 N LIG 1 3.123 1.446 -0.502 0.00 0.00 -0.191 NA ENDBRANCH 1 17 BRANCH 6 19 ATOM 19 C LIG 1 -1.587 -3.847 -3.325 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 -1.101 -3.265 -4.652 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 -2.236 -3.061 -5.650 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 N LIG 1 -3.229 -2.141 -5.170 0.00 0.00 -0.270 NA ATOM 23 C LIG 1 -2.748 -0.752 -5.227 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -4.482 -2.257 -5.933 0.00 0.00 +0.090 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 6 ENDMDL MODEL 346 REMARK Name = DCSD000368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 0.214 -0.356 0.00 0.00 +0.240 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.171 1.625 -0.999 0.00 0.00 +0.393 C ATOM 3 O LIG 1 1.231 2.404 -0.670 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 3.153 1.845 -1.766 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 3.330 0.019 0.383 0.00 0.00 -0.213 OA ATOM 6 H LIG 1 3.272 -0.867 0.771 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.932 -0.003 0.581 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 C LIG 1 0.791 -1.369 1.271 0.00 0.00 +0.368 C ATOM 9 O LIG 1 1.651 -2.244 0.978 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -0.198 -1.450 2.057 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 2.096 -0.744 -1.560 0.00 0.00 +0.156 C BRANCH 11 12 ATOM 12 C LIG 1 0.716 -0.903 -2.210 0.00 0.00 +0.368 C ATOM 13 O LIG 1 0.225 -2.066 -2.163 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 0.247 0.150 -2.726 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 347 REMARK Name = DCSD000369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.589 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.129 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.753 6.192 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.233 6.476 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.871 -0.211 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.027 6.191 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.260 6.905 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.174 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.022 4.020 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.887 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.183 2.216 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.246 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.067 -3.423 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.275 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.991 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.145 C ATOM 18 C LIG 1 -2.216 -1.542 3.943 0.00 0.00 +0.118 C ATOM 19 C LIG 1 -2.467 -2.988 4.390 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -2.235 -0.566 5.156 0.00 0.00 +0.037 C ATOM 21 C LIG 1 -1.261 -0.909 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.959 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.858 -0.165 8.130 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.552 -0.771 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.120 -1.103 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.015 -0.929 6.255 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -3.316 -1.157 3.103 0.00 0.00 -0.353 OA ATOM 28 C LIG 1 -4.538 -1.671 3.601 0.00 0.00 +0.174 C ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.417 4.094 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.558 2.610 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.876 -3.205 0.196 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.572 -2.629 -0.898 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.653 -1.998 -1.790 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 1.306 -1.376 -2.904 0.00 0.00 +0.150 C ATOM 35 C LIG 1 0.236 -0.642 -3.706 0.00 0.00 +0.035 C ATOM 36 C LIG 1 2.050 -2.432 -3.742 0.00 0.00 +0.204 C ATOM 37 C LIG 1 3.037 -3.236 -2.872 0.00 0.00 +0.128 C ATOM 38 C LIG 1 3.688 -4.398 -3.627 0.00 0.00 +0.033 C ATOM 39 C LIG 1 2.339 -3.750 -1.606 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.087 -3.305 -4.332 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.602 -3.713 -3.599 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 4.089 -2.356 -2.455 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 5.056 -2.196 -3.478 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.288 0.858 3.434 0.00 0.00 +0.268 C ATOM 46 O LIG 1 -1.303 1.445 4.251 0.00 0.00 -0.331 OA ATOM 47 C LIG 1 -0.771 2.359 5.216 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.928 2.859 6.070 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -0.058 3.523 4.519 0.00 0.00 +0.048 C ATOM 50 C LIG 1 1.025 2.989 3.574 0.00 0.00 +0.096 C ATOM 51 C LIG 1 0.433 1.939 2.623 0.00 0.00 +0.222 C BRANCH 50 52 ATOM 52 N LIG 1 1.637 4.088 2.832 0.00 0.00 -0.269 NA ATOM 53 C LIG 1 2.199 5.076 3.752 0.00 0.00 +0.090 C ATOM 54 C LIG 1 2.671 3.583 1.929 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -0.524 2.547 1.750 0.00 0.00 -0.216 OA ATOM 56 H LIG 1 -1.212 2.921 2.321 0.00 0.00 +0.000 HD ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 12 ENDMDL MODEL 348 REMARK Name = DCSD000370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.618 3.921 1.373 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.637 3.930 2.505 0.00 0.00 +0.170 C ATOM 3 O LIG 1 1.556 5.210 3.143 0.00 0.00 -0.341 OA ATOM 4 C LIG 1 2.379 5.312 4.305 0.00 0.00 +0.196 C ATOM 5 C LIG 1 3.859 5.095 3.960 0.00 0.00 +0.222 C ATOM 6 C LIG 1 4.038 3.777 3.201 0.00 0.00 +0.218 C ATOM 7 C LIG 1 3.069 3.680 2.022 0.00 0.00 +0.213 C BRANCH 4 8 ATOM 8 S LIG 1 2.155 6.955 5.077 0.00 0.00 -0.108 S ATOM 9 C LIG 1 0.371 6.868 5.338 0.00 0.00 +0.072 C ENDBRANCH 4 8 BRANCH 5 10 ATOM 10 O LIG 1 4.639 5.016 5.152 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 4.295 4.263 5.655 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 5.375 3.661 2.723 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 5.510 4.393 2.102 0.00 0.00 +0.000 HD ENDBRANCH 6 12 BRANCH 7 14 ATOM 14 O LIG 1 3.173 2.373 1.453 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 2.937 1.750 2.157 0.00 0.00 +0.000 HD ENDBRANCH 7 14 ENDBRANCH 1 2 BRANCH 1 18 ATOM 16 C LIG 1 0.692 2.122 -0.342 0.00 0.00 +0.256 C ATOM 17 O LIG 1 1.200 2.783 -1.240 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 0.377 2.566 0.927 0.00 0.00 -0.202 N ATOM 19 H LIG 1 -0.042 1.910 1.579 0.00 0.00 +0.000 HD BRANCH 16 20 ATOM 20 C LIG 1 0.359 0.685 -0.583 0.00 0.00 +0.137 C ATOM 21 N LIG 1 -0.541 0.642 -1.742 0.00 0.00 -0.265 NA ATOM 22 C LIG 1 -1.950 0.655 -1.372 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -0.181 -0.554 -2.507 0.00 0.00 +0.072 C ATOM 24 C LIG 1 1.339 -0.513 -2.440 0.00 0.00 +0.018 C ATOM 25 C LIG 1 1.598 -0.117 -0.988 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 1.995 -1.825 -2.837 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 3.516 -1.752 -2.711 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.170 -3.074 -3.080 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -0.691 4.653 1.738 0.00 0.00 +0.102 C ATOM 30 CL LIG 1 -1.454 3.967 3.208 0.00 0.00 -0.113 Cl ATOM 31 C LIG 1 -1.709 4.641 0.602 0.00 0.00 +0.019 C ENDBRANCH 1 29 TORSDOF 10 ENDMDL MODEL 349 REMARK Name = DCSD000371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -0.632 -0.224 0.00 0.00 +0.245 C ATOM 2 C LIG 1 0.023 0.080 -1.303 0.00 0.00 +0.205 C ATOM 3 O LIG 1 -0.664 1.157 -0.644 0.00 0.00 -0.321 OA ATOM 4 C LIG 1 -0.673 0.918 0.788 0.00 0.00 +0.313 C ATOM 5 O LIG 1 -1.917 0.958 1.226 0.00 0.00 -0.186 OA ATOM 6 C LIG 1 -0.119 -0.506 0.963 0.00 0.00 +0.270 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.051 -1.983 -0.574 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 2.355 -2.385 -0.587 0.00 0.00 +0.341 C ATOM 9 O LIG 1 3.320 -1.685 -0.326 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 2.677 -6.503 -1.689 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.423 -5.897 -1.615 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.317 -4.553 -1.255 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.467 -3.816 -0.970 0.00 0.00 +0.076 A ATOM 14 C LIG 1 3.721 -4.422 -1.044 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.826 -5.765 -1.404 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 C LIG 1 0.891 0.633 -2.419 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 1.600 -0.438 -3.022 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 2.430 -0.105 -4.050 0.00 0.00 +0.341 C ATOM 19 O LIG 1 2.612 1.020 -4.488 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 3.109 -1.310 -4.593 0.00 0.00 +0.076 A ATOM 21 C LIG 1 2.475 -2.551 -4.539 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.112 -3.682 -5.049 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.383 -3.572 -5.613 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.017 -2.331 -5.666 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.380 -1.200 -5.157 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 6 26 ATOM 26 O LIG 1 0.593 -0.624 2.187 0.00 0.00 -0.440 OA BRANCH 26 27 ATOM 27 C LIG 1 0.689 -1.880 2.706 0.00 0.00 +0.341 C ATOM 28 O LIG 1 0.223 -2.896 2.214 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 C LIG 1 1.452 -1.868 3.980 0.00 0.00 +0.076 A ATOM 30 C LIG 1 1.955 -0.667 4.480 0.00 0.00 +0.006 A ATOM 31 C LIG 1 2.671 -0.655 5.677 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.884 -1.845 6.374 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.381 -3.046 5.874 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.665 -3.057 4.677 0.00 0.00 +0.006 A ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 10 ENDMDL MODEL 350 REMARK Name = DCSD000372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.618 3.921 1.373 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.637 3.930 2.505 0.00 0.00 +0.170 C ATOM 3 O LIG 1 1.556 5.210 3.143 0.00 0.00 -0.341 OA ATOM 4 C LIG 1 2.379 5.312 4.305 0.00 0.00 +0.193 C ATOM 5 C LIG 1 3.859 5.095 3.960 0.00 0.00 +0.196 C ATOM 6 C LIG 1 4.038 3.777 3.201 0.00 0.00 +0.215 C ATOM 7 C LIG 1 3.069 3.680 2.022 0.00 0.00 +0.213 C BRANCH 4 8 ATOM 8 S LIG 1 2.155 6.955 5.077 0.00 0.00 -0.109 S ATOM 9 C LIG 1 0.371 6.868 5.338 0.00 0.00 +0.072 C ENDBRANCH 4 8 BRANCH 6 10 ATOM 10 O LIG 1 5.375 3.661 2.723 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 5.510 4.393 2.102 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 3.173 2.373 1.453 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 2.937 1.750 2.157 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 5 14 ATOM 14 O LIG 1 4.639 5.016 5.152 0.00 0.00 -0.267 OA BRANCH 14 15 ATOM 15 P LIG 1 6.261 5.292 5.051 0.00 0.00 +0.533 P ATOM 16 O LIG 1 6.780 4.220 4.097 0.00 0.00 -0.222 OA ATOM 17 O LIG 1 6.382 6.718 4.522 0.00 0.00 -0.115 OA ATOM 18 O LIG 1 6.736 5.123 6.491 0.00 0.00 -0.115 OA ENDBRANCH 14 15 ENDBRANCH 5 14 ENDBRANCH 1 2 BRANCH 1 21 ATOM 19 C LIG 1 0.692 2.122 -0.342 0.00 0.00 +0.256 C ATOM 20 O LIG 1 1.200 2.783 -1.240 0.00 0.00 -0.272 OA ATOM 21 N LIG 1 0.377 2.566 0.927 0.00 0.00 -0.202 N ATOM 22 H LIG 1 -0.042 1.910 1.579 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 C LIG 1 0.359 0.685 -0.583 0.00 0.00 +0.137 C ATOM 24 N LIG 1 -0.541 0.642 -1.742 0.00 0.00 -0.265 NA ATOM 25 C LIG 1 -1.950 0.655 -1.372 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -0.181 -0.554 -2.507 0.00 0.00 +0.072 C ATOM 27 C LIG 1 1.339 -0.513 -2.440 0.00 0.00 +0.018 C ATOM 28 C LIG 1 1.598 -0.117 -0.988 0.00 0.00 +0.027 C BRANCH 27 29 ATOM 29 C LIG 1 1.995 -1.825 -2.837 0.00 0.00 +0.001 C BRANCH 29 30 ATOM 30 C LIG 1 3.516 -1.752 -2.711 0.00 0.00 +0.000 C ATOM 31 C LIG 1 4.170 -3.074 -3.080 0.00 0.00 +0.000 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 1 32 ATOM 32 C LIG 1 -0.691 4.653 1.738 0.00 0.00 +0.102 C ATOM 33 CL LIG 1 -1.454 3.967 3.208 0.00 0.00 -0.113 Cl ATOM 34 C LIG 1 -1.709 4.641 0.602 0.00 0.00 +0.019 C ENDBRANCH 1 32 TORSDOF 11 ENDMDL MODEL 351 REMARK Name = DCSD000373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 4.793 -0.168 0.00 0.00 +0.079 C ATOM 2 N LIG 1 2.123 5.887 0.447 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 1.060 5.874 1.428 0.00 0.00 +0.212 C ATOM 4 C LIG 1 -0.250 5.752 0.697 0.00 0.00 +0.270 C ATOM 5 O LIG 1 -1.032 6.701 0.630 0.00 0.00 -0.271 OA ATOM 6 N LIG 1 -0.551 4.507 0.188 0.00 0.00 -0.177 N ATOM 7 H LIG 1 -1.498 4.373 -0.156 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.316 3.398 0.093 0.00 0.00 +0.075 A ATOM 9 C LIG 1 -0.290 2.134 0.046 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.482 0.973 0.015 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.870 1.063 0.015 0.00 0.00 +0.290 A ATOM 12 C LIG 1 2.486 2.314 0.013 0.00 0.00 +0.078 A ATOM 13 C LIG 1 1.716 3.488 0.022 0.00 0.00 +0.039 A ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 4.245 4.634 -3.457 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.238 4.575 -2.494 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.529 4.870 -1.162 0.00 0.00 +0.028 A ATOM 17 C LIG 1 4.827 5.223 -0.793 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 5.230 5.595 0.844 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 5.834 5.282 -1.757 0.00 0.00 +0.011 A ATOM 20 C LIG 1 5.543 4.987 -3.089 0.00 0.00 +0.001 A ENDBRANCH 1 16 BRANCH 11 21 ATOM 21 N LIG 1 2.658 -0.118 -0.011 0.00 0.00 +0.081 N ATOM 22 O LIG 1 3.909 -0.015 -0.009 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 2.082 -1.233 -0.035 0.00 0.00 -0.576 OA ENDBRANCH 11 21 TORSDOF 2 ENDMDL MODEL 352 REMARK Name = DCSD000374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.915 -2.809 3.412 0.00 0.00 +0.002 A ATOM 2 C LIG 1 5.282 -2.883 2.171 0.00 0.00 +0.014 A ATOM 3 C LIG 1 3.903 -2.697 2.079 0.00 0.00 +0.090 A ATOM 4 CL LIG 1 3.164 -2.798 0.520 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 3.156 -2.438 3.228 0.00 0.00 +0.169 A ATOM 6 C LIG 1 3.789 -2.364 4.469 0.00 0.00 +0.090 A ATOM 7 CL LIG 1 2.906 -2.044 5.920 0.00 0.00 -0.079 Cl ATOM 8 C LIG 1 5.168 -2.550 4.561 0.00 0.00 +0.014 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.771 -2.251 3.136 0.00 0.00 -0.036 N ATOM 10 H LIG 1 1.190 -2.895 3.654 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.089 -1.303 2.433 0.00 0.00 +0.439 C ATOM 12 N LIG 1 -0.271 -1.335 2.506 0.00 0.00 -0.059 N ATOM 13 H LIG 1 -0.820 -2.000 3.036 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.841 -0.286 1.716 0.00 0.00 +0.254 C ATOM 15 C LIG 1 0.420 0.386 1.158 0.00 0.00 +0.264 C ATOM 16 N LIG 1 1.605 -0.357 1.685 0.00 0.00 -0.092 NA ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 353 REMARK Name = DCSD000375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.431 3.293 -0.116 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.579 4.547 -0.148 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.167 5.795 0.061 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -1.383 6.948 0.034 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -0.012 6.854 -0.202 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 0.955 8.277 -0.236 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.576 5.606 -0.411 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -0.208 4.453 -0.384 0.00 0.00 -0.001 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 -3.756 2.069 -4.025 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -4.586 2.848 -3.219 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -4.157 3.245 -1.953 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -2.897 2.862 -1.492 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.067 2.082 -2.297 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -2.496 1.686 -3.563 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 O LIG 1 -3.546 3.434 0.754 0.00 0.00 -0.346 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.151 3.384 2.119 0.00 0.00 +0.160 C BRANCH 16 17 ATOM 17 C LIG 1 -4.374 3.539 3.004 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 N LIG 1 -3.977 3.451 4.409 0.00 0.00 -0.271 NA ATOM 19 C LIG 1 -3.376 4.716 4.854 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -2.911 4.625 6.308 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -4.052 4.211 7.230 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -4.721 2.943 6.714 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -5.129 3.087 5.247 0.00 0.00 +0.072 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 354 REMARK Name = DCSD000376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.128 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.339 -0.767 2.620 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.014 -1.427 3.647 0.00 0.00 +0.056 A ATOM 4 CL LIG 1 2.803 -2.938 3.375 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 2.061 -0.868 4.924 0.00 0.00 +0.011 A ATOM 6 C LIG 1 1.433 0.352 5.175 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.758 1.013 4.148 0.00 0.00 -0.000 A ATOM 8 C LIG 1 0.711 0.453 2.871 0.00 0.00 -0.001 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 -0.671 -5.248 1.116 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.310 -4.161 1.713 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.689 -2.912 1.733 0.00 0.00 -0.002 A ATOM 12 C LIG 1 0.571 -2.751 1.156 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.210 -3.838 0.559 0.00 0.00 -0.002 A ATOM 14 C LIG 1 0.589 -5.087 0.539 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 2.659 -1.394 0.485 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.806 -1.062 1.205 0.00 0.00 -0.002 A ATOM 17 C LIG 1 5.054 -1.096 0.584 0.00 0.00 -0.000 A ATOM 18 C LIG 1 5.155 -1.463 -0.758 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.008 -1.796 -1.479 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.760 -1.761 -0.857 0.00 0.00 -0.002 A ENDBRANCH 1 15 BRANCH 1 21 ATOM 21 N LIG 1 0.428 -0.448 0.394 0.00 0.00 -0.301 N ATOM 22 C LIG 1 -1.033 -0.586 0.272 0.00 0.00 +0.099 C ATOM 23 C LIG 1 -1.272 0.597 -0.620 0.00 0.00 +0.119 C ATOM 24 N LIG 1 -0.195 1.244 -0.925 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 0.814 0.570 -0.283 0.00 0.00 +0.179 C ENDBRANCH 1 21 TORSDOF 4 ENDMDL MODEL 355 REMARK Name = DCSD000377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 3 N ALA A 1 1.573 -0.950 -1.319 0.00 0.00 -0.159 N ATOM 4 H ALA A 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA ALA A 1 0.132 -0.950 -1.413 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -0.427 0.326 -0.803 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -0.455 -2.242 -0.820 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 0.335 -3.231 -0.835 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -1.640 -2.176 -0.391 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C UNK A 0 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 14 C UNK A 0 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 16 C UNK A 0 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 17 C UNK A 0 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 356 REMARK Name = DCSD000378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -2.034 1.784 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.008 -1.383 0.865 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.457 -0.277 0.125 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.325 C ATOM 5 N LIG 1 -0.497 1.489 -1.363 0.00 0.00 -0.039 NA ATOM 6 C LIG 1 0.235 2.593 -0.921 0.00 0.00 +0.209 A ATOM 7 C LIG 1 1.571 2.565 -0.507 0.00 0.00 +0.113 A ATOM 8 N LIG 1 2.267 1.385 -0.207 0.00 0.00 -0.208 N ATOM 9 H LIG 1 3.272 1.496 -0.115 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.236 3.788 -0.269 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.591 5.013 -0.426 0.00 0.00 +0.013 A ATOM 12 C LIG 1 0.264 5.039 -0.824 0.00 0.00 +0.061 A ATOM 13 CL LIG 1 -0.550 6.540 -1.028 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.401 3.840 -1.076 0.00 0.00 +0.059 A ATOM 15 C LIG 1 1.754 0.200 0.342 0.00 0.00 +0.078 A ATOM 16 C LIG 1 2.574 -0.485 1.265 0.00 0.00 +0.017 A ATOM 17 C LIG 1 2.114 -1.593 1.975 0.00 0.00 +0.001 A ENDROOT BRANCH 4 18 ATOM 18 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.188 N ATOM 19 C LIG 1 -0.661 -1.785 -2.278 0.00 0.00 +0.220 C ATOM 20 C LIG 1 -1.252 -1.824 -3.685 0.00 0.00 +0.124 C ATOM 21 N LIG 1 -2.722 -1.794 -3.640 0.00 0.00 -0.265 NA ATOM 22 C LIG 1 -3.275 -1.895 -4.991 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -3.200 -0.569 -2.981 0.00 0.00 +0.124 C ATOM 24 C LIG 1 -2.683 -0.482 -1.548 0.00 0.00 +0.220 C ENDBRANCH 4 18 TORSDOF 1 ENDMDL MODEL 357 REMARK Name = DCSD000379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.821 -3.349 0.205 0.00 0.00 +0.262 C ATOM 2 O LIG 1 1.433 -2.918 1.290 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.221 -4.385 -0.495 0.00 0.00 -0.196 N ATOM 4 H LIG 1 1.558 -4.579 -1.433 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.140 -5.215 0.022 0.00 0.00 +0.174 C ATOM 6 C LIG 1 -1.160 -4.417 0.135 0.00 0.00 +0.262 C ATOM 7 O LIG 1 -1.965 -4.615 1.043 0.00 0.00 -0.272 OA ATOM 8 N LIG 1 -1.386 -3.588 -0.957 0.00 0.00 -0.196 N ATOM 9 H LIG 1 -0.657 -3.518 -1.661 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -2.592 -2.795 -1.180 0.00 0.00 +0.173 C ATOM 11 C LIG 1 -2.598 -1.589 -0.241 0.00 0.00 +0.262 C ATOM 12 O LIG 1 -1.795 -1.450 0.680 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 -3.604 -0.683 -0.552 0.00 0.00 -0.196 N ATOM 14 H LIG 1 -4.238 -0.907 -1.315 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -3.794 0.571 0.161 0.00 0.00 +0.173 C ATOM 16 C LIG 1 -3.300 1.659 -0.781 0.00 0.00 +0.262 C ATOM 17 O LIG 1 -3.720 1.772 -1.932 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 -2.341 2.475 -0.200 0.00 0.00 -0.196 N ATOM 19 H LIG 1 -2.107 2.329 0.778 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.716 3.591 -0.898 0.00 0.00 +0.174 C ATOM 21 C LIG 1 -0.883 4.403 0.087 0.00 0.00 +0.262 C ATOM 22 O LIG 1 -0.857 5.633 0.039 0.00 0.00 -0.272 OA ATOM 23 N LIG 1 -0.061 3.627 0.889 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.153 2.616 0.837 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 0.927 4.184 1.802 0.00 0.00 +0.174 C ATOM 26 C LIG 1 1.999 3.107 1.882 0.00 0.00 +0.262 C ATOM 27 O LIG 1 1.993 2.226 2.738 0.00 0.00 -0.272 OA ATOM 28 N LIG 1 2.888 3.181 0.817 0.00 0.00 -0.194 N ATOM 29 H LIG 1 2.870 4.007 0.225 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 3.845 2.127 0.511 0.00 0.00 +0.203 C ATOM 31 C LIG 1 3.182 1.348 -0.618 0.00 0.00 +0.264 C ATOM 32 O LIG 1 3.299 1.667 -1.800 0.00 0.00 -0.271 OA ATOM 33 N LIG 1 2.368 0.326 -0.152 0.00 0.00 -0.204 N ATOM 34 H LIG 1 2.331 0.153 0.848 0.00 0.00 +0.000 HD ATOM 35 C LIG 1 1.567 -0.508 -1.029 0.00 0.00 +0.117 C ATOM 36 C LIG 1 2.361 -1.673 -1.618 0.00 0.00 +0.054 C ATOM 37 C LIG 1 2.927 -2.638 -0.569 0.00 0.00 +0.174 C ENDROOT BRANCH 37 38 ATOM 38 N LIG 1 3.764 -1.933 0.370 0.00 0.00 -0.196 N ATOM 39 H LIG 1 3.332 -1.550 1.206 0.00 0.00 +0.000 HD ATOM 40 C LIG 1 5.130 -1.780 0.171 0.00 0.00 +0.262 C ATOM 41 O LIG 1 5.744 -2.219 -0.799 0.00 0.00 -0.272 OA BRANCH 40 42 ATOM 42 C LIG 1 5.793 -0.992 1.297 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 N LIG 1 5.524 -1.675 2.560 0.00 0.00 -0.196 N ATOM 44 H LIG 1 5.881 -2.607 2.698 0.00 0.00 +0.000 HD ATOM 45 C LIG 1 4.795 -1.083 3.569 0.00 0.00 +0.264 C ATOM 46 O LIG 1 4.305 0.044 3.526 0.00 0.00 -0.271 OA BRANCH 45 47 ATOM 47 C LIG 1 4.611 -2.025 4.755 0.00 0.00 +0.203 C BRANCH 47 48 ATOM 48 N LIG 1 4.593 -1.222 5.950 0.00 0.00 -0.194 N ATOM 49 H LIG 1 3.693 -0.931 6.323 0.00 0.00 +0.000 HD ATOM 50 C LIG 1 5.759 -0.851 6.610 0.00 0.00 +0.262 C ATOM 51 O LIG 1 6.891 -1.165 6.247 0.00 0.00 -0.272 OA BRANCH 50 52 ATOM 52 C LIG 1 5.480 0.003 7.843 0.00 0.00 +0.174 C BRANCH 52 53 ATOM 53 N LIG 1 6.751 0.286 8.506 0.00 0.00 -0.198 N ATOM 54 H LIG 1 7.579 0.390 7.941 0.00 0.00 +0.000 HD ATOM 55 C LIG 1 6.862 0.418 9.874 0.00 0.00 +0.242 C ATOM 56 O LIG 1 5.944 0.318 10.682 0.00 0.00 -0.273 OA BRANCH 55 57 ATOM 57 C LIG 1 8.294 0.737 10.275 0.00 0.00 +0.087 C BRANCH 57 58 ATOM 58 C LIG 1 8.489 0.897 11.783 0.00 0.00 +0.010 C BRANCH 58 59 ATOM 59 C LIG 1 9.926 1.296 12.143 0.00 0.00 +0.001 C BRANCH 59 60 ATOM 60 C LIG 1 10.132 1.555 13.649 0.00 0.00 +0.000 C ATOM 61 C LIG 1 11.565 2.039 13.897 0.00 0.00 +0.000 C BRANCH 60 62 ATOM 62 C LIG 1 9.783 0.360 14.559 0.00 0.00 +0.000 C ATOM 63 C LIG 1 10.602 -0.901 14.319 0.00 0.00 +0.000 C ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 64 ATOM 64 C LIG 1 4.723 1.292 7.482 0.00 0.00 +0.052 C BRANCH 64 65 ATOM 65 C LIG 1 5.441 2.168 6.463 0.00 0.00 +0.112 C BRANCH 65 66 ATOM 66 N LIG 1 4.567 3.317 6.164 0.00 0.00 -0.131 NA ATOM 67 H LIG 1 5.000 4.144 5.833 0.00 0.00 +0.000 HD ATOM 68 H LIG 1 3.593 3.146 6.112 0.00 0.00 +0.000 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 52 64 ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 69 ATOM 69 C LIG 1 3.350 -2.889 4.600 0.00 0.00 +0.181 C ATOM 70 C LIG 1 3.139 -3.819 5.789 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 O LIG 1 2.189 -2.069 4.477 0.00 0.00 -0.221 OA ATOM 72 H LIG 1 1.442 -2.670 4.334 0.00 0.00 +0.000 HD ENDBRANCH 69 71 ENDBRANCH 47 69 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 73 ATOM 73 C LIG 1 7.299 -0.811 1.054 0.00 0.00 +0.052 C BRANCH 73 74 ATOM 74 C LIG 1 8.025 -0.080 2.177 0.00 0.00 +0.112 C BRANCH 74 75 ATOM 75 N LIG 1 9.460 -0.051 1.840 0.00 0.00 -0.131 NA ATOM 76 H LIG 1 10.006 0.673 2.238 0.00 0.00 +0.000 HD ATOM 77 H LIG 1 9.843 -0.855 1.408 0.00 0.00 +0.000 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 42 73 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 30 78 ATOM 78 C LIG 1 5.180 2.717 0.085 0.00 0.00 +0.181 C ATOM 79 C LIG 1 5.860 3.463 1.222 0.00 0.00 +0.038 C BRANCH 78 80 ATOM 80 O LIG 1 6.033 1.669 -0.365 0.00 0.00 -0.221 OA ATOM 81 H LIG 1 6.144 1.062 0.383 0.00 0.00 +0.000 HD ENDBRANCH 78 80 ENDBRANCH 30 78 BRANCH 15 82 ATOM 82 C LIG 1 -5.261 0.791 0.497 0.00 0.00 +0.031 C BRANCH 82 83 ATOM 83 C LIG 1 -5.863 -0.312 1.385 0.00 0.00 +0.002 C ATOM 84 C LIG 1 -7.351 -0.039 1.617 0.00 0.00 +0.000 C ATOM 85 C LIG 1 -5.144 -0.435 2.729 0.00 0.00 +0.000 C ENDBRANCH 82 83 ENDBRANCH 15 82 BRANCH 5 86 ATOM 86 C LIG 1 -0.028 -6.515 -0.755 0.00 0.00 +0.052 C BRANCH 86 87 ATOM 87 C LIG 1 1.072 -7.525 -0.455 0.00 0.00 +0.112 C BRANCH 87 88 ATOM 88 N LIG 1 0.920 -8.740 -1.206 0.00 0.00 -0.131 NA ATOM 89 H LIG 1 0.590 -8.693 -2.157 0.00 0.00 +0.000 HD ATOM 90 H LIG 1 1.331 -9.591 -0.854 0.00 0.00 +0.000 HD ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 5 86 BRANCH 10 91 ATOM 91 C LIG 1 -2.791 -2.408 -2.642 0.00 0.00 +0.031 C BRANCH 91 92 ATOM 92 C LIG 1 -2.710 -3.601 -3.607 0.00 0.00 +0.002 C ATOM 93 C LIG 1 -2.860 -3.110 -5.049 0.00 0.00 +0.000 C ATOM 94 C LIG 1 -3.768 -4.665 -3.312 0.00 0.00 +0.000 C ENDBRANCH 91 92 ENDBRANCH 10 91 BRANCH 20 95 ATOM 95 C LIG 1 -2.749 4.505 -1.555 0.00 0.00 +0.052 C BRANCH 95 96 ATOM 96 C LIG 1 -3.954 4.761 -0.661 0.00 0.00 +0.112 C BRANCH 96 97 ATOM 97 N LIG 1 -4.934 5.603 -1.290 0.00 0.00 -0.131 NA ATOM 98 H LIG 1 -5.109 5.502 -2.278 0.00 0.00 +0.000 HD ATOM 99 H LIG 1 -5.571 6.132 -0.715 0.00 0.00 +0.000 HD ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 20 95 BRANCH 25 100 ATOM 100 C LIG 1 0.308 4.480 3.159 0.00 0.00 +0.052 C BRANCH 100 101 ATOM 101 C LIG 1 1.327 4.985 4.175 0.00 0.00 +0.112 C BRANCH 101 102 ATOM 102 N LIG 1 0.737 5.242 5.459 0.00 0.00 -0.131 NA ATOM 103 H LIG 1 0.015 4.627 5.802 0.00 0.00 +0.000 HD ATOM 104 H LIG 1 1.181 5.898 6.083 0.00 0.00 +0.000 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 25 100 TORSDOF 35 ENDMDL MODEL 358 REMARK Name = DCSD000380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.821 -3.349 0.205 0.00 0.00 +0.262 C ATOM 2 O LIG 1 1.433 -2.918 1.290 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.221 -4.385 -0.495 0.00 0.00 -0.196 N ATOM 4 H LIG 1 1.558 -4.579 -1.433 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.140 -5.215 0.022 0.00 0.00 +0.174 C ATOM 6 C LIG 1 -1.160 -4.417 0.135 0.00 0.00 +0.262 C ATOM 7 O LIG 1 -1.965 -4.615 1.043 0.00 0.00 -0.272 OA ATOM 8 N LIG 1 -1.386 -3.588 -0.957 0.00 0.00 -0.196 N ATOM 9 H LIG 1 -0.657 -3.518 -1.661 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -2.592 -2.795 -1.180 0.00 0.00 +0.173 C ATOM 11 C LIG 1 -2.598 -1.589 -0.241 0.00 0.00 +0.262 C ATOM 12 O LIG 1 -1.795 -1.450 0.680 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 -3.604 -0.683 -0.552 0.00 0.00 -0.196 N ATOM 14 H LIG 1 -4.238 -0.907 -1.315 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -3.794 0.571 0.161 0.00 0.00 +0.173 C ATOM 16 C LIG 1 -3.300 1.659 -0.781 0.00 0.00 +0.262 C ATOM 17 O LIG 1 -3.720 1.772 -1.932 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 -2.341 2.475 -0.200 0.00 0.00 -0.196 N ATOM 19 H LIG 1 -2.107 2.329 0.778 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.716 3.591 -0.898 0.00 0.00 +0.174 C ATOM 21 C LIG 1 -0.883 4.403 0.087 0.00 0.00 +0.262 C ATOM 22 O LIG 1 -0.857 5.633 0.039 0.00 0.00 -0.272 OA ATOM 23 N LIG 1 -0.061 3.627 0.889 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.153 2.616 0.837 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 0.927 4.184 1.802 0.00 0.00 +0.174 C ATOM 26 C LIG 1 1.999 3.107 1.882 0.00 0.00 +0.262 C ATOM 27 O LIG 1 1.993 2.226 2.738 0.00 0.00 -0.272 OA ATOM 28 N LIG 1 2.888 3.181 0.817 0.00 0.00 -0.194 N ATOM 29 H LIG 1 2.870 4.007 0.225 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 3.845 2.127 0.511 0.00 0.00 +0.203 C ATOM 31 C LIG 1 3.182 1.348 -0.618 0.00 0.00 +0.264 C ATOM 32 O LIG 1 3.299 1.667 -1.800 0.00 0.00 -0.271 OA ATOM 33 N LIG 1 2.368 0.326 -0.152 0.00 0.00 -0.204 N ATOM 34 H LIG 1 2.331 0.153 0.848 0.00 0.00 +0.000 HD ATOM 35 C LIG 1 1.567 -0.508 -1.029 0.00 0.00 +0.117 C ATOM 36 C LIG 1 2.361 -1.673 -1.618 0.00 0.00 +0.054 C ATOM 37 C LIG 1 2.927 -2.638 -0.569 0.00 0.00 +0.174 C ENDROOT BRANCH 37 38 ATOM 38 N LIG 1 3.764 -1.933 0.370 0.00 0.00 -0.196 N ATOM 39 H LIG 1 3.332 -1.550 1.206 0.00 0.00 +0.000 HD ATOM 40 C LIG 1 5.130 -1.780 0.171 0.00 0.00 +0.262 C ATOM 41 O LIG 1 5.744 -2.219 -0.799 0.00 0.00 -0.272 OA BRANCH 40 42 ATOM 42 C LIG 1 5.793 -0.992 1.297 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 N LIG 1 5.524 -1.675 2.560 0.00 0.00 -0.196 N ATOM 44 H LIG 1 5.881 -2.607 2.698 0.00 0.00 +0.000 HD ATOM 45 C LIG 1 4.795 -1.083 3.569 0.00 0.00 +0.264 C ATOM 46 O LIG 1 4.305 0.044 3.526 0.00 0.00 -0.271 OA BRANCH 45 47 ATOM 47 C LIG 1 4.611 -2.025 4.755 0.00 0.00 +0.203 C BRANCH 47 48 ATOM 48 N LIG 1 4.593 -1.222 5.950 0.00 0.00 -0.194 N ATOM 49 H LIG 1 3.693 -0.931 6.323 0.00 0.00 +0.000 HD ATOM 50 C LIG 1 5.759 -0.851 6.610 0.00 0.00 +0.262 C ATOM 51 O LIG 1 6.891 -1.165 6.247 0.00 0.00 -0.272 OA BRANCH 50 52 ATOM 52 C LIG 1 5.480 0.003 7.843 0.00 0.00 +0.174 C BRANCH 52 53 ATOM 53 N LIG 1 6.751 0.286 8.506 0.00 0.00 -0.198 N ATOM 54 H LIG 1 7.579 0.390 7.941 0.00 0.00 +0.000 HD ATOM 55 C LIG 1 6.862 0.418 9.874 0.00 0.00 +0.242 C ATOM 56 O LIG 1 5.944 0.318 10.682 0.00 0.00 -0.273 OA BRANCH 55 57 ATOM 57 C LIG 1 8.294 0.737 10.275 0.00 0.00 +0.047 C BRANCH 57 58 ATOM 58 C LIG 1 8.489 0.897 11.783 0.00 0.00 -0.217 C BRANCH 58 59 ATOM 59 C LIG 1 9.926 1.296 12.143 0.00 0.00 +0.267 C BRANCH 59 60 ATOM 60 C LIG 1 10.132 1.555 13.649 0.00 0.00 +0.000 C ATOM 61 C LIG 1 11.565 2.039 13.897 0.00 0.00 +0.000 C BRANCH 60 62 ATOM 62 C LIG 1 9.783 0.360 14.559 0.00 0.00 +0.000 C ATOM 63 C LIG 1 10.602 -0.901 14.319 0.00 0.00 +0.000 C ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 64 ATOM 64 C LIG 1 4.723 1.292 7.482 0.00 0.00 +0.052 C BRANCH 64 65 ATOM 65 C LIG 1 5.441 2.168 6.463 0.00 0.00 +0.112 C BRANCH 65 66 ATOM 66 N LIG 1 4.567 3.317 6.164 0.00 0.00 -0.131 NA ATOM 67 H LIG 1 5.000 4.144 5.833 0.00 0.00 +0.000 HD ATOM 68 H LIG 1 3.593 3.146 6.112 0.00 0.00 +0.000 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 52 64 ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 69 ATOM 69 C LIG 1 3.350 -2.889 4.600 0.00 0.00 +0.181 C ATOM 70 C LIG 1 3.139 -3.819 5.789 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 O LIG 1 2.189 -2.069 4.477 0.00 0.00 -0.221 OA ATOM 72 H LIG 1 1.442 -2.670 4.334 0.00 0.00 +0.000 HD ENDBRANCH 69 71 ENDBRANCH 47 69 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 73 ATOM 73 C LIG 1 7.299 -0.811 1.054 0.00 0.00 +0.052 C BRANCH 73 74 ATOM 74 C LIG 1 8.025 -0.080 2.177 0.00 0.00 +0.112 C BRANCH 74 75 ATOM 75 N LIG 1 9.460 -0.051 1.840 0.00 0.00 -0.131 NA ATOM 76 H LIG 1 10.006 0.673 2.238 0.00 0.00 +0.000 HD ATOM 77 H LIG 1 9.843 -0.855 1.408 0.00 0.00 +0.000 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 42 73 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 30 78 ATOM 78 C LIG 1 5.180 2.717 0.085 0.00 0.00 +0.181 C ATOM 79 C LIG 1 5.860 3.463 1.222 0.00 0.00 +0.038 C BRANCH 78 80 ATOM 80 O LIG 1 6.033 1.669 -0.365 0.00 0.00 -0.221 OA ATOM 81 H LIG 1 6.144 1.062 0.383 0.00 0.00 +0.000 HD ENDBRANCH 78 80 ENDBRANCH 30 78 BRANCH 15 82 ATOM 82 C LIG 1 -5.261 0.791 0.497 0.00 0.00 +0.031 C BRANCH 82 83 ATOM 83 C LIG 1 -5.863 -0.312 1.385 0.00 0.00 +0.002 C ATOM 84 C LIG 1 -7.351 -0.039 1.617 0.00 0.00 +0.000 C ATOM 85 C LIG 1 -5.144 -0.435 2.729 0.00 0.00 +0.000 C ENDBRANCH 82 83 ENDBRANCH 15 82 BRANCH 5 86 ATOM 86 C LIG 1 -0.028 -6.515 -0.755 0.00 0.00 +0.052 C BRANCH 86 87 ATOM 87 C LIG 1 1.072 -7.525 -0.455 0.00 0.00 +0.112 C BRANCH 87 88 ATOM 88 N LIG 1 0.920 -8.740 -1.206 0.00 0.00 -0.131 NA ATOM 89 H LIG 1 0.590 -8.693 -2.157 0.00 0.00 +0.000 HD ATOM 90 H LIG 1 1.331 -9.591 -0.854 0.00 0.00 +0.000 HD ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 5 86 BRANCH 10 91 ATOM 91 C LIG 1 -2.791 -2.408 -2.642 0.00 0.00 +0.031 C BRANCH 91 92 ATOM 92 C LIG 1 -2.710 -3.601 -3.607 0.00 0.00 +0.002 C ATOM 93 C LIG 1 -2.860 -3.110 -5.049 0.00 0.00 +0.000 C ATOM 94 C LIG 1 -3.768 -4.665 -3.312 0.00 0.00 +0.000 C ENDBRANCH 91 92 ENDBRANCH 10 91 BRANCH 20 95 ATOM 95 C LIG 1 -2.749 4.505 -1.555 0.00 0.00 +0.052 C BRANCH 95 96 ATOM 96 C LIG 1 -3.954 4.761 -0.661 0.00 0.00 +0.112 C BRANCH 96 97 ATOM 97 N LIG 1 -4.934 5.603 -1.290 0.00 0.00 -0.131 NA ATOM 98 H LIG 1 -5.109 5.502 -2.278 0.00 0.00 +0.000 HD ATOM 99 H LIG 1 -5.571 6.132 -0.715 0.00 0.00 +0.000 HD ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 20 95 BRANCH 25 100 ATOM 100 C LIG 1 0.308 4.480 3.159 0.00 0.00 +0.052 C BRANCH 100 101 ATOM 101 C LIG 1 1.327 4.985 4.175 0.00 0.00 +0.112 C BRANCH 101 102 ATOM 102 N LIG 1 0.737 5.242 5.459 0.00 0.00 -0.131 NA ATOM 103 H LIG 1 0.015 4.627 5.802 0.00 0.00 +0.000 HD ATOM 104 H LIG 1 1.181 5.898 6.083 0.00 0.00 +0.000 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 25 100 TORSDOF 35 ENDMDL MODEL 359 REMARK Name = DCSD000381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 6 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -5.103 -3.540 2.863 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.149 A ATOM 10 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 360 REMARK Name = DCSD000382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 -0.740 -0.357 0.00 0.00 +0.504 C ATOM 2 N LIG 1 1.619 -1.192 0.057 0.00 0.00 +0.132 N ATOM 3 H LIG 1 2.161 -0.709 0.768 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.031 -2.029 -0.349 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.306 -1.469 -1.340 0.00 0.00 +0.132 N ATOM 6 H LIG 1 0.109 -2.307 -1.742 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -1.222 -1.197 -1.685 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.210 0.424 0.205 0.00 0.00 -0.213 N ATOM 9 C LIG 1 -1.532 0.887 -0.240 0.00 0.00 +0.221 C BRANCH 8 10 ATOM 10 C LIG 1 0.510 1.183 1.238 0.00 0.00 +0.292 C BRANCH 10 11 ATOM 11 C LIG 1 0.080 0.589 2.569 0.00 0.00 +0.404 C ATOM 12 O LIG 1 -0.469 1.401 3.367 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 0.336 -0.639 2.717 0.00 0.00 -0.242 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 361 REMARK Name = DCSD000383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.120 0.249 -0.905 0.00 0.00 +0.356 C ATOM 2 O LIG 1 2.076 0.422 -1.640 0.00 0.00 -0.250 OA ATOM 3 N LIG 1 1.074 -0.645 0.211 0.00 0.00 +0.001 N ATOM 4 H LIG 1 1.836 -1.241 0.516 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.164 -0.586 0.817 0.00 0.00 +0.441 C ATOM 6 N LIG 1 -0.969 0.333 0.153 0.00 0.00 -0.181 N ATOM 7 C LIG 1 -2.365 0.626 0.446 0.00 0.00 +0.208 C ATOM 8 C LIG 1 -0.246 0.932 -0.991 0.00 0.00 +0.274 C ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -0.527 -1.330 1.909 0.00 0.00 +0.141 N ATOM 10 H LIG 1 0.141 -1.956 2.296 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.444 -1.215 2.273 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 362 REMARK Name = DCSD000384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.980 -2.097 -3.231 0.00 0.00 -0.500 A ATOM 2 C UNK 1 0.959 -1.637 -1.915 0.00 0.00 +0.000 A ATOM 3 C UNK 1 2.053 -0.942 -1.401 0.00 0.00 -0.500 A ATOM 4 C UNK 1 3.169 -0.705 -2.204 0.00 0.00 +0.000 A ATOM 5 C UNK 1 3.190 -1.165 -3.521 0.00 0.00 +0.000 A ATOM 6 C UNK 1 2.095 -1.860 -4.035 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 S UNK 1 4.587 -0.871 -4.526 0.00 0.00 +0.000 S ATOM 8 O UNK 1 4.631 -1.875 -5.580 0.00 0.00 +0.000 OA ATOM 9 O UNK 1 5.737 -0.689 -3.653 0.00 0.00 +0.000 OA ATOM 10 C UNK 1 4.246 0.689 -5.311 0.00 0.00 +0.000 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C UNK 1 -0.254 -1.893 -1.041 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 O UNK 1 0.101 -2.759 0.038 0.00 0.00 +0.000 OA ATOM 13 H UNK 1 -0.705 -2.889 0.560 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C UNK 1 -0.883 -0.589 -0.520 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N UNK 1 -2.005 -0.827 0.357 0.00 0.00 +0.000 NA ATOM 16 H UNK 1 -1.972 -1.610 0.986 0.00 0.00 +0.000 HD ATOM 17 H UNK 1 -2.695 -0.105 0.469 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C UNK 1 -1.257 0.288 -1.726 0.00 0.00 +0.000 C ATOM 19 O UNK 1 -0.684 1.412 -1.791 0.00 0.00 -0.500 OA ATOM 20 O UNK 1 -2.103 -0.229 -2.511 0.00 0.00 -0.500 OA ENDBRANCH 14 18 ENDBRANCH 11 14 ENDBRANCH 2 11 TORSDOF 6 ENDMDL MODEL 363 REMARK Name = DCSD000385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -0.021 -0.666 0.00 0.00 +0.276 C ATOM 2 O LIG 1 -0.127 -0.467 -1.734 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 1.511 0.587 -0.514 0.00 0.00 -0.087 N ATOM 4 H LIG 1 2.142 0.692 -1.301 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 1.831 0.949 0.379 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.496 -0.073 0.631 0.00 0.00 +0.193 C BRANCH 6 7 ATOM 7 C LIG 1 -1.818 -0.685 0.465 0.00 0.00 +0.083 C ATOM 8 N LIG 1 -2.865 -1.170 0.338 0.00 0.00 -0.195 NA ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 364 REMARK Name = DCSD000387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 3.569 -0.805 0.00 0.00 +0.060 C ATOM 2 C LIG 1 -1.893 2.329 -0.887 0.00 0.00 -0.000 C ATOM 3 C LIG 1 -1.704 1.489 0.545 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -1.825 -0.094 0.446 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -1.009 -0.759 -0.759 0.00 0.00 -0.004 C ATOM 6 C LIG 1 0.102 -1.856 -0.591 0.00 0.00 -0.004 C ATOM 7 C LIG 1 0.578 -2.464 0.820 0.00 0.00 +0.014 C ATOM 8 C LIG 1 2.159 -2.318 1.117 0.00 0.00 +0.011 C ATOM 9 C LIG 1 3.014 -2.678 -0.128 0.00 0.00 +0.072 C ATOM 10 C LIG 1 2.401 -2.441 -1.381 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.424 -0.829 1.531 0.00 0.00 +0.001 C ATOM 12 C LIG 1 2.609 -3.282 2.274 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -0.278 -1.728 1.748 0.00 0.00 -0.004 C ATOM 14 C LIG 1 1.119 -2.048 -1.577 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -1.232 -2.151 -1.043 0.00 0.00 -0.001 C ATOM 16 C LIG 1 -1.021 0.101 -1.895 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -1.237 -0.781 1.594 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.330 1.938 0.832 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -2.688 2.010 1.655 0.00 0.00 -0.000 C ATOM 20 C LIG 1 -1.414 1.396 -1.928 0.00 0.00 -0.000 C ATOM 21 C LIG 1 -3.366 2.734 -1.191 0.00 0.00 -0.000 C ATOM 22 C LIG 1 0.210 3.035 0.133 0.00 0.00 +0.149 C ATOM 23 O LIG 1 1.011 3.821 0.686 0.00 0.00 -0.223 OA ENDROOT BRANCH 1 25 ATOM 24 C LIG 1 1.010 3.394 -2.719 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -0.273 3.996 -2.113 0.00 0.00 +0.071 C BRANCH 25 26 ATOM 26 N LIG 1 -0.884 4.967 -2.811 0.00 0.00 -0.218 NA ATOM 27 C LIG 1 -0.871 4.677 -4.239 0.00 0.00 +0.107 C ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 9 28 ATOM 28 N LIG 1 4.306 -3.028 -0.075 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 4.644 -3.963 -1.141 0.00 0.00 +0.107 C ENDBRANCH 9 28 TORSDOF 3 ENDMDL MODEL 365 REMARK Name = DCSD000388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.733 1.486 2.656 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.250 0.185 2.509 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.481 -0.182 1.390 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.046 -1.587 1.302 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.059 -2.081 0.723 0.00 0.00 +0.000 C ATOM 6 C LIG 1 2.128 -1.347 0.022 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.912 -0.176 -0.728 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.571 0.446 -0.807 0.00 0.00 -0.007 C ATOM 9 C LIG 1 0.027 0.648 -2.016 0.00 0.00 -0.032 C ATOM 10 C LIG 1 -1.369 1.177 -2.202 0.00 0.00 +0.085 C ATOM 11 C LIG 1 -2.184 0.250 -3.099 0.00 0.00 +0.143 C ATOM 12 N LIG 1 -1.445 0.031 -4.403 0.00 0.00 +0.383 N ATOM 13 H LIG 1 -1.304 0.955 -4.835 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -2.263 -0.773 -5.375 0.00 0.00 +0.202 C ATOM 15 C LIG 1 -0.076 -0.579 -4.185 0.00 0.00 +0.143 C ATOM 16 C LIG 1 0.755 0.341 -3.297 0.00 0.00 +0.085 C ATOM 17 C LIG 1 2.997 0.433 -1.386 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.274 -0.122 -1.323 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.485 -1.292 -0.603 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.420 -1.902 0.061 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.228 0.780 0.394 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -0.713 2.091 0.559 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.461 2.440 1.683 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 366 REMARK Name = DCSD000389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.200 -0.098 0.409 0.00 0.00 +0.261 A ATOM 2 N LIG 1 3.337 0.004 1.741 0.00 0.00 -0.177 NA ATOM 3 C LIG 1 2.166 0.104 2.391 0.00 0.00 +0.241 A ATOM 4 N LIG 1 0.942 0.110 1.839 0.00 0.00 -0.177 NA ATOM 5 C LIG 1 0.960 0.001 0.501 0.00 0.00 +0.261 A ATOM 6 N LIG 1 2.047 -0.106 -0.280 0.00 0.00 -0.176 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 4.389 -0.206 -0.344 0.00 0.00 -0.086 N ATOM 8 H LIG 1 5.266 -0.251 0.134 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.328 -0.330 -1.334 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.292 -0.003 -0.151 0.00 0.00 -0.086 N ATOM 11 H LIG 1 -1.123 0.123 0.390 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.321 -0.036 -1.150 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 3 13 ATOM 13 N LIG 1 2.229 0.215 3.797 0.00 0.00 -0.205 N ATOM 14 H LIG 1 3.141 0.211 4.212 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.064 0.331 4.618 0.00 0.00 +0.096 C ATOM 16 C LIG 1 1.129 0.963 5.977 0.00 0.00 +0.023 C ATOM 17 C LIG 1 0.408 1.658 4.860 0.00 0.00 +0.023 C ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 367 REMARK Name = DCSD000391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.498 -0.109 -2.123 0.00 0.00 +0.059 A ATOM 2 C LIG 1 0.341 -0.882 -3.202 0.00 0.00 +0.176 A ATOM 3 N LIG 1 -0.356 -2.061 -3.112 0.00 0.00 -0.172 N ATOM 4 H LIG 1 -0.454 -2.618 -3.955 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.930 -2.519 -1.928 0.00 0.00 +0.370 A ATOM 6 O LIG 1 -1.545 -3.587 -1.909 0.00 0.00 -0.243 OA ATOM 7 N LIG 1 -0.784 -1.739 -0.794 0.00 0.00 -0.189 NA ATOM 8 C LIG 1 -0.124 -0.631 -0.894 0.00 0.00 +0.107 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 0.870 -0.509 -4.410 0.00 0.00 -0.107 N ATOM 10 H LIG 1 0.732 -1.109 -5.190 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.370 0.348 -4.460 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 368 REMARK Name = DCSD000392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.193 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.419 0.126 4.787 0.00 0.00 +0.282 C ATOM 9 O LIG 1 2.074 1.280 4.544 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 3.466 -0.193 5.626 0.00 0.00 -0.086 N ATOM 11 H LIG 1 3.993 0.533 6.099 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.754 -1.150 5.798 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 0.385 -1.171 4.654 0.00 0.00 -0.118 NA ATOM 14 H LIG 1 -0.270 -1.732 4.149 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.192 -0.832 5.574 0.00 0.00 +0.000 HD ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 369 REMARK Name = DCSD000393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 0.561 -0.471 0.818 0.00 0.00 +0.048 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 -1.904 -0.371 4.340 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 -1.998 0.649 3.394 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 -1.198 0.617 2.251 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 -0.304 -0.436 2.055 0.00 0.00 -0.021 A ATOM 6 CD1 PHE A 1 -0.211 -1.457 3.002 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 -1.010 -1.424 4.144 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 1.911 0.240 1.007 0.00 0.00 +0.129 C BRANCH 8 9 ATOM 9 N PHE A 1 2.888 -0.255 0.060 0.00 0.00 -0.130 NA ATOM 10 H1 PHE A 1 3.668 0.329 -0.176 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 2.877 -1.229 -0.178 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 1.748 1.753 0.846 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 O PHE A 1 3.004 2.389 1.059 0.00 0.00 -0.219 OA ATOM 14 H PHE A 1 2.855 3.341 0.948 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 370 REMARK Name = DCSD000394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.216 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.293 -2.331 4.721 0.00 0.00 -0.116 NA ATOM 9 H1 LIG 1 2.634 -2.321 5.662 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 2.124 -3.188 4.234 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.438 0.159 4.728 0.00 0.00 +0.386 C ATOM 12 OXT LIG 1 1.720 0.915 5.441 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 3.656 0.282 4.409 0.00 0.00 -0.244 OA ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 371 REMARK Name = DCSD000395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.902 -6.295 1.417 0.00 0.00 +0.000 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.614 -9.615 3.676 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -4.050 -9.439 2.253 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -3.407 -8.273 1.559 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -2.519 -7.452 2.147 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -2.086 -7.638 3.582 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -2.730 -8.804 4.274 0.00 0.00 +0.000 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.801 -5.086 1.640 0.00 0.00 +0.000 C ATOM 9 OXT LIG 1 -2.243 -4.114 2.226 0.00 0.00 -0.500 OA ATOM 10 O LIG 1 -3.986 -5.186 1.211 0.00 0.00 -0.500 OA ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 N LIG 1 -1.746 -6.665 0.038 0.00 0.00 +0.000 N ATOM 12 H LIG 1 -2.547 -6.620 -0.598 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -0.585 -7.074 -0.477 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -0.395 -6.747 -1.937 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.389 -7.731 0.180 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.659 -8.158 -0.457 0.00 0.00 +0.000 C ATOM 17 O LIG 1 1.803 -8.458 -1.631 0.00 0.00 +0.000 OA BRANCH 16 18 ATOM 18 O LIG 1 2.622 -8.151 0.506 0.00 0.00 +0.000 OA ATOM 19 C LIG 1 3.929 -8.538 0.072 0.00 0.00 +0.000 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 372 REMARK Name = DCSD000396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.202 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.152 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.199 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -9.312 -3.147 7.026 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 O LIG 1 0.193 0.050 -0.189 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 0.580 0.929 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 8 20 TORSDOF 3 ENDMDL MODEL 373 REMARK Name = DCSD000397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.000 A ATOM 2 O LIG 1 4.037 -3.583 -0.135 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 5.150 -3.948 -0.824 0.00 0.00 +0.000 A ATOM 4 C LIG 1 5.860 -2.837 -1.216 0.00 0.00 +0.000 A ATOM 5 C LIG 1 5.137 -1.719 -0.739 0.00 0.00 +0.000 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.824 -0.243 0.714 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.939 -2.444 1.174 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.860 -1.869 1.846 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.763 -0.481 1.952 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.745 0.331 1.386 0.00 0.00 +0.000 A BRANCH 10 12 ATOM 12 N LIG 1 -0.335 0.103 2.635 0.00 0.00 +1.000 N ATOM 13 O LIG 1 -1.208 -0.645 3.137 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 -0.403 1.354 2.719 0.00 0.00 -1.000 OA ENDBRANCH 10 12 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 C LIG 1 5.389 -5.338 -1.017 0.00 0.00 +0.000 C ATOM 16 N LIG 1 6.431 -5.822 -1.667 0.00 0.00 +0.000 NA BRANCH 16 17 ATOM 17 N LIG 1 6.489 -7.167 -1.749 0.00 0.00 +0.000 N ATOM 18 C LIG 1 5.433 -8.061 -1.138 0.00 0.00 +0.000 C ATOM 19 C LIG 1 5.957 -9.437 -1.504 0.00 0.00 +0.000 C ATOM 20 O LIG 1 5.489 -10.531 -1.258 0.00 0.00 +0.000 OA ATOM 21 N LIG 1 7.167 -9.245 -2.233 0.00 0.00 +0.000 N ATOM 22 H LIG 1 7.772 -9.956 -2.625 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 7.418 -7.957 -2.341 0.00 0.00 +0.000 C ATOM 24 O LIG 1 8.541 -7.459 -3.006 0.00 0.00 -1.000 OA ENDBRANCH 16 17 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 374 REMARK Name = DCSD000398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 -1.697 1.695 0.00 0.00 +0.259 C ATOM 2 O LIG 1 2.083 -1.812 0.685 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.220 -2.627 2.692 0.00 0.00 -0.156 N ATOM 4 BR LIG 1 2.009 -4.315 2.696 0.00 0.00 +0.048 Br ATOM 5 C LIG 1 0.385 -2.164 3.689 0.00 0.00 +0.332 C ATOM 6 O LIG 1 0.040 -2.760 4.701 0.00 0.00 -0.250 OA ATOM 7 N LIG 1 0.011 -0.869 3.310 0.00 0.00 -0.204 N ATOM 8 BR LIG 1 -1.126 0.208 4.332 0.00 0.00 +0.041 Br ATOM 9 C LIG 1 0.590 -0.442 2.049 0.00 0.00 +0.142 C ATOM 10 C LIG 1 1.537 0.745 2.209 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.465 -0.199 0.972 0.00 0.00 +0.030 C ENDROOT TORSDOF 0 ENDMDL MODEL 375 REMARK Name = DCSD000399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.412 3.292 0.509 0.00 0.00 +0.000 C ATOM 2 O LIG 1 3.355 4.013 1.503 0.00 0.00 +0.000 OA ATOM 3 N LIG 1 3.938 3.669 -0.716 0.00 0.00 +0.000 N ATOM 4 H LIG 1 3.969 2.995 -1.475 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.489 4.981 -0.965 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 3.435 5.954 -1.468 0.00 0.00 -0.500 C BRANCH 6 7 ATOM 7 C LIG 1 2.743 5.596 -2.789 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.058 4.492 -3.311 0.00 0.00 -0.500 OA ATOM 9 O LIG 1 1.932 6.475 -3.201 0.00 0.00 -0.500 OA ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 C LIG 1 2.921 1.846 0.521 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 1.402 1.684 0.216 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.077 2.125 -1.225 0.00 0.00 -0.500 C ATOM 13 C LIG 1 1.031 0.187 0.338 0.00 0.00 +0.000 C BRANCH 11 14 ATOM 14 C LIG 1 0.541 2.494 1.218 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 O LIG 1 -0.846 2.345 0.938 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 -1.321 2.874 1.597 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 O LIG 1 3.210 1.332 1.819 0.00 0.00 +0.000 OA ATOM 18 H LIG 1 2.728 1.889 2.450 0.00 0.00 +0.000 HD ENDBRANCH 10 17 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 376 REMARK Name = DCSD000400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.494 -1.698 1.633 0.00 0.00 +0.264 C ATOM 2 O LIG 1 2.147 -1.797 0.602 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.361 -2.631 2.632 0.00 0.00 -0.131 N ATOM 4 CL LIG 1 2.116 -4.157 2.607 0.00 0.00 +0.013 Cl ATOM 5 C LIG 1 0.548 -2.196 3.658 0.00 0.00 +0.340 C ATOM 6 O LIG 1 0.247 -2.805 4.677 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 0.137 -0.910 3.293 0.00 0.00 -0.180 N ATOM 8 CL LIG 1 -0.897 0.047 4.261 0.00 0.00 +0.006 Cl ATOM 9 C LIG 1 0.668 -0.461 2.019 0.00 0.00 +0.147 C ATOM 10 C LIG 1 1.589 0.747 2.167 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -0.428 -0.230 0.982 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 377 REMARK Name = DCSD000401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 5.078 -5.922 -2.842 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.975 -6.169 -2.025 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 6 C LIG 1 4.053 -3.873 -3.608 0.00 0.00 -0.003 A ATOM 7 C LIG 1 5.117 -4.774 -3.634 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 9 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 10 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 11 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.268 NA ATOM 12 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 13 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C BRANCH 11 14 ATOM 14 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.105 C BRANCH 14 15 ATOM 15 C LIG 1 0.549 0.217 2.717 0.00 0.00 +0.160 C BRANCH 15 16 ATOM 16 O LIG 1 0.776 1.177 3.742 0.00 0.00 -0.349 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.400 1.415 4.503 0.00 0.00 +0.178 C BRANCH 17 18 ATOM 18 C LIG 1 -0.089 2.425 5.591 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O LIG 1 0.919 1.896 6.442 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 1.091 2.567 7.122 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 22 C LIG 1 2.073 -1.248 -4.401 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.818 -0.648 -5.634 0.00 0.00 -0.000 A ATOM 24 C LIG 1 1.004 -1.291 -6.568 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.447 -2.534 -6.268 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.703 -3.134 -5.035 0.00 0.00 -0.003 A ENDBRANCH 1 21 TORSDOF 9 ENDMDL MODEL 378 REMARK Name = DCSD000402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.101 -2.493 -0.815 0.00 0.00 +0.173 C ATOM 2 C LIG 1 2.699 -1.328 -1.542 0.00 0.00 +0.065 C ATOM 3 C LIG 1 2.200 -0.031 -1.169 0.00 0.00 -0.046 C ATOM 4 C LIG 1 2.041 0.226 0.433 0.00 0.00 +0.011 C ATOM 5 C LIG 1 0.543 0.599 0.837 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.210 1.668 -0.164 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.783 1.696 -0.152 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -2.593 0.266 -0.056 0.00 0.00 +0.048 C ATOM 9 C LIG 1 -3.663 0.531 1.029 0.00 0.00 +0.149 C ATOM 10 O LIG 1 -4.597 -0.173 1.368 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -3.355 1.786 1.655 0.00 0.00 +0.064 C ATOM 12 C LIG 1 -1.635 -0.710 0.451 0.00 0.00 +0.006 C ATOM 13 C LIG 1 -3.235 -0.116 -1.407 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -2.311 2.384 1.037 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.281 1.336 -1.515 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -0.345 -0.571 0.837 0.00 0.00 -0.004 C ATOM 17 C LIG 1 2.494 -1.055 1.067 0.00 0.00 +0.007 C ATOM 18 C LIG 1 3.002 1.400 0.808 0.00 0.00 +0.004 C ATOM 19 C LIG 1 1.336 0.582 -1.916 0.00 0.00 -0.035 C ATOM 20 C LIG 1 2.959 -2.256 0.584 0.00 0.00 +0.044 C ENDROOT BRANCH 1 21 ATOM 21 O LIG 1 3.072 -3.742 -1.370 0.00 0.00 -0.452 OA BRANCH 21 23 ATOM 22 C LIG 1 4.040 -5.958 -1.517 0.00 0.00 +0.121 C ATOM 23 C LIG 1 4.047 -4.565 -0.903 0.00 0.00 +0.317 C ATOM 24 O LIG 1 4.934 -4.394 -0.087 0.00 0.00 -0.250 OA ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 2 ENDMDL MODEL 379 REMARK Name = DCSD000403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.719 1.565 0.856 0.00 0.00 +0.177 C ATOM 2 O LIG 1 0.964 1.485 -0.540 0.00 0.00 -0.328 OA ATOM 3 C LIG 1 1.041 0.151 -1.052 0.00 0.00 +0.248 C ATOM 4 O LIG 1 1.013 0.194 -2.491 0.00 0.00 -0.310 OA ATOM 5 C LIG 1 -0.377 0.141 -2.845 0.00 0.00 +0.190 C ATOM 6 O LIG 1 -1.156 -0.168 -1.681 0.00 0.00 -0.329 OA ATOM 7 C LIG 1 -0.819 1.495 -3.384 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -0.570 -0.955 -3.888 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.205 -0.663 -0.726 0.00 0.00 +0.201 C ATOM 10 C LIG 1 -0.760 -0.483 0.672 0.00 0.00 +0.179 C ATOM 11 O LIG 1 -0.057 -1.278 1.630 0.00 0.00 -0.332 OA ATOM 12 C LIG 1 -0.314 -0.625 2.884 0.00 0.00 +0.188 C ATOM 13 O LIG 1 -0.681 0.745 2.643 0.00 0.00 -0.332 OA ATOM 14 C LIG 1 0.944 -0.682 3.741 0.00 0.00 +0.061 C ATOM 15 C LIG 1 -1.476 -1.319 3.592 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -0.610 0.918 1.224 0.00 0.00 +0.177 C ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 2.344 -0.521 -0.634 0.00 0.00 +0.240 C BRANCH 17 18 ATOM 18 O LIG 1 3.424 0.322 -0.998 0.00 0.00 -0.215 OA ATOM 19 H LIG 1 4.241 -0.127 -0.721 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 2 ENDMDL MODEL 380 REMARK Name = DCSD000405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 11 ATOM 8 C LIG 1 3.527 -5.139 -1.968 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.871 -5.101 -0.738 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.813 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.068 -3.402 -2.801 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.126 -4.290 -3.000 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 14 15 ATOM 15 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 16 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.849 2.215 1.356 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.912 3.074 1.635 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.426 3.897 0.632 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.876 3.860 -0.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.813 3.001 -0.928 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 381 REMARK Name = DCSD000407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 -0.211 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.020 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.091 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.074 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.013 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.013 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.074 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 -0.081 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.012 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.369 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.245 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.245 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 382 REMARK Name = DCSD000408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 -0.146 0.272 0.00 0.00 +0.550 C ATOM 2 N LIG 1 0.892 -1.082 0.997 0.00 0.00 +0.137 N ATOM 3 H LIG 1 1.232 -1.937 0.562 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.107 -0.936 1.980 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.282 1.009 0.910 0.00 0.00 +0.137 N ATOM 6 H LIG 1 -0.088 1.188 1.892 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -0.819 1.711 0.407 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.107 -0.390 -1.074 0.00 0.00 +0.022 N ATOM 9 H LIG 1 -0.640 0.286 -1.618 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 0.352 -1.595 -1.752 0.00 0.00 +0.296 C ATOM 11 N LIG 1 0.718 -2.554 -2.294 0.00 0.00 -0.150 NA ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 383 REMARK Name = DCSD000409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.090 C ATOM 2 C LIG 1 4.663 -2.869 -1.842 0.00 0.00 +0.011 C ATOM 3 C LIG 1 5.923 -3.521 -2.414 0.00 0.00 +0.001 C ATOM 4 C LIG 1 5.918 -3.515 -3.939 0.00 0.00 +0.000 C ATOM 5 C LIG 1 4.662 -4.176 -4.496 0.00 0.00 +0.001 C ATOM 6 C LIG 1 3.390 -3.530 -3.945 0.00 0.00 +0.011 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.857 -3.373 -2.399 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -0.383 -2.601 -1.953 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.322 -1.140 -2.388 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.960 -0.465 -1.910 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.201 -1.234 -2.356 0.00 0.00 +0.001 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 3.156 -4.862 -1.844 0.00 0.00 +0.316 C ATOM 14 O LIG 1 3.019 -5.868 -2.527 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 3.141 -4.801 -0.482 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 2.944 -6.051 0.188 0.00 0.00 +0.226 C BRANCH 16 17 ATOM 17 C LIG 1 2.951 -5.825 1.688 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 N LIG 1 2.710 -7.109 2.385 0.00 0.00 -0.270 NA BRANCH 18 19 ATOM 19 C LIG 1 3.938 -7.891 2.415 0.00 0.00 +0.072 C ATOM 20 C LIG 1 3.720 -9.210 3.076 0.00 0.00 +0.019 C ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 2.215 -6.855 3.730 0.00 0.00 +0.072 C ATOM 22 C LIG 1 3.214 -6.099 4.537 0.00 0.00 +0.019 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 8 ENDMDL MODEL 384 REMARK Name = DCSD000410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.570 -0.369 1.914 0.00 0.00 +0.292 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -4.853 -2.461 1.515 0.00 0.00 +0.243 C ATOM 3 O LIG 1 -5.881 -1.938 1.102 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -3.705 -1.802 1.923 0.00 0.00 -0.185 N ATOM 5 H LIG 1 -2.917 -2.360 2.247 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -4.770 -3.949 1.607 0.00 0.00 +0.097 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 -4.112 0.253 3.192 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -4.186 1.465 3.364 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.541 -0.690 4.079 0.00 0.00 -0.447 OA BRANCH 9 10 ATOM 10 C LIG 1 -5.115 -0.189 5.291 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -5.535 -1.358 6.157 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -2.145 0.052 1.591 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -1.815 1.223 1.436 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.313 -1.019 1.448 0.00 0.00 -0.447 OA BRANCH 14 15 ATOM 15 C LIG 1 0.039 -0.715 1.090 0.00 0.00 +0.209 C ATOM 16 C LIG 1 0.820 -2.006 0.973 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 385 REMARK Name = DCSD000411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.570 -0.369 1.914 0.00 0.00 +0.288 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.705 -1.802 1.923 0.00 0.00 -0.109 NA ATOM 3 H LIG 1 -4.491 -2.217 2.397 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -3.141 -2.351 1.296 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.145 0.052 1.591 0.00 0.00 +0.346 C ATOM 6 O LIG 1 -1.489 0.794 2.313 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.720 -0.450 0.396 0.00 0.00 -0.447 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.405 -0.059 -0.011 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -0.092 -0.698 -1.348 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -4.112 0.253 3.192 0.00 0.00 +0.346 C ATOM 11 O LIG 1 -4.514 -0.414 4.139 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 -4.050 1.614 3.166 0.00 0.00 -0.447 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.494 2.281 4.353 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -4.359 3.776 4.158 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 386 REMARK Name = DCSD000412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 0.686 -2.342 0.00 0.00 -0.026 C ATOM 2 C LIG 1 -2.531 1.396 -2.591 0.00 0.00 -0.026 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.819 -1.144 -3.929 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -1.292 -0.753 -2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -1.663 -1.717 -1.739 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.561 -3.072 -2.054 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -1.087 -3.463 -3.307 0.00 0.00 +0.196 A ATOM 8 C LIG 1 -0.716 -2.499 -4.244 0.00 0.00 +0.042 A BRANCH 7 9 ATOM 9 O LIG 1 -0.987 -4.785 -3.614 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -1.280 -5.328 -2.865 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 -2.640 2.836 -2.256 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -3.114 3.226 -1.004 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.217 4.581 -0.689 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.846 5.545 -1.626 0.00 0.00 +0.196 A ATOM 15 C LIG 1 -2.372 5.155 -2.879 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -2.269 3.800 -3.194 0.00 0.00 +0.003 A BRANCH 14 17 ATOM 17 O LIG 1 -2.946 6.868 -1.319 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 -3.289 6.978 -0.418 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 2 11 BRANCH 1 19 ATOM 19 C LIG 1 -0.134 1.279 -1.757 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -0.117 1.220 -0.235 0.00 0.00 +0.005 C ENDBRANCH 1 19 BRANCH 2 21 ATOM 21 C LIG 1 -3.761 0.829 -3.273 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -4.748 0.230 -2.279 0.00 0.00 +0.005 C ENDBRANCH 2 21 TORSDOF 6 ENDMDL MODEL 387 REMARK Name = DCSD000413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.096 2.694 1.731 0.00 0.00 +0.164 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -9.752 3.721 3.804 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -8.517 4.009 4.384 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -7.338 3.677 3.716 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -7.395 3.059 2.467 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -8.630 2.771 1.887 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -9.809 3.103 2.555 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -6.035 3.417 0.377 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.956 2.679 -0.804 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -5.901 3.336 -2.034 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.924 4.730 -2.082 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.002 5.467 -0.900 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.058 4.811 0.329 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 O LIG 1 -6.127 1.268 1.530 0.00 0.00 -0.217 OA ATOM 15 H LIG 1 -6.175 0.881 2.413 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 1 16 ATOM 16 C LIG 1 -4.798 2.961 2.554 0.00 0.00 +0.040 C BRANCH 16 17 ATOM 17 C LIG 1 -3.495 2.590 1.823 0.00 0.00 +0.021 C BRANCH 17 18 ATOM 18 C LIG 1 -2.275 2.896 2.692 0.00 0.00 +0.072 C BRANCH 18 19 ATOM 19 N LIG 1 -1.044 2.557 1.978 0.00 0.00 -0.273 NA ATOM 20 C LIG 1 0.083 3.349 2.492 0.00 0.00 +0.072 C ATOM 21 C LIG 1 1.369 3.042 1.722 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.691 1.552 1.751 0.00 0.00 +0.003 C ATOM 23 C LIG 1 0.487 0.737 1.294 0.00 0.00 +0.017 C ATOM 24 C LIG 1 -0.771 1.117 2.078 0.00 0.00 +0.072 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 388 REMARK Name = DCSD000414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.647 -2.995 4.670 0.00 0.00 -0.304 N ATOM 2 C LIG 1 0.292 -2.942 5.913 0.00 0.00 +0.090 C ATOM 3 C LIG 1 0.323 -1.674 6.702 0.00 0.00 +0.136 C ATOM 4 C LIG 1 1.096 -0.538 6.108 0.00 0.00 +0.205 C ATOM 5 O LIG 1 1.463 0.434 6.758 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 1.348 -0.624 4.663 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.815 0.513 3.989 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.014 0.473 2.612 0.00 0.00 +0.153 A ATOM 9 F LIG 1 2.456 1.566 1.974 0.00 0.00 -0.203 F ATOM 10 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.279 -1.830 2.584 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.101 -1.822 3.980 0.00 0.00 +0.068 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.762 -4.886 3.585 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.595 -4.294 4.070 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -0.622 -4.968 3.971 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.672 -6.234 3.387 0.00 0.00 +0.031 A ATOM 17 C LIG 1 0.494 -6.825 2.902 0.00 0.00 +0.140 A ATOM 18 F LIG 1 0.446 -8.041 2.341 0.00 0.00 -0.204 F ATOM 19 C LIG 1 1.711 -6.151 3.001 0.00 0.00 +0.031 A ENDBRANCH 1 14 BRANCH 10 20 ATOM 20 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 21 C LIG 1 3.265 -0.473 -0.005 0.00 0.00 +0.108 C ATOM 22 C LIG 1 3.191 -0.046 -1.473 0.00 0.00 +0.094 C ATOM 23 N LIG 1 2.446 -1.029 -2.270 0.00 0.00 -0.269 NA ATOM 24 C LIG 1 2.429 -0.639 -3.679 0.00 0.00 +0.090 C ATOM 25 C LIG 1 1.077 -1.155 -1.754 0.00 0.00 +0.094 C ATOM 26 C LIG 1 1.079 -1.617 -0.294 0.00 0.00 +0.108 C ENDBRANCH 10 20 BRANCH 3 27 ATOM 27 C LIG 1 0.886 -1.991 8.077 0.00 0.00 +0.392 C ATOM 28 O LIG 1 0.078 -1.819 9.032 0.00 0.00 -0.240 OA ATOM 29 O LIG 1 2.085 -2.386 8.090 0.00 0.00 -0.240 OA ENDBRANCH 3 27 TORSDOF 3 ENDMDL MODEL 389 REMARK Name = DCSD000415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.647 -2.995 4.670 0.00 0.00 -0.304 N ATOM 2 C LIG 1 0.292 -2.942 5.913 0.00 0.00 +0.090 C ATOM 3 C LIG 1 0.323 -1.674 6.702 0.00 0.00 +0.136 C ATOM 4 C LIG 1 1.096 -0.538 6.108 0.00 0.00 +0.205 C ATOM 5 O LIG 1 1.463 0.434 6.758 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 1.348 -0.624 4.663 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.815 0.513 3.989 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.014 0.473 2.612 0.00 0.00 +0.153 A ATOM 9 F LIG 1 2.456 1.566 1.974 0.00 0.00 -0.203 F ATOM 10 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.279 -1.830 2.584 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.101 -1.822 3.980 0.00 0.00 +0.068 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.762 -4.886 3.585 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.595 -4.294 4.070 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -0.622 -4.968 3.971 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.672 -6.234 3.387 0.00 0.00 +0.031 A ATOM 17 C LIG 1 0.494 -6.825 2.902 0.00 0.00 +0.140 A ATOM 18 F LIG 1 0.446 -8.041 2.341 0.00 0.00 -0.204 F ATOM 19 C LIG 1 1.711 -6.151 3.001 0.00 0.00 +0.031 A ENDBRANCH 1 14 BRANCH 10 20 ATOM 20 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 21 C LIG 1 3.265 -0.473 -0.005 0.00 0.00 +0.108 C ATOM 22 C LIG 1 3.191 -0.046 -1.473 0.00 0.00 +0.094 C ATOM 23 N LIG 1 2.446 -1.029 -2.270 0.00 0.00 -0.269 NA ATOM 24 C LIG 1 2.429 -0.639 -3.679 0.00 0.00 +0.090 C ATOM 25 C LIG 1 1.077 -1.155 -1.754 0.00 0.00 +0.094 C ATOM 26 C LIG 1 1.079 -1.617 -0.294 0.00 0.00 +0.108 C ENDBRANCH 10 20 BRANCH 3 27 ATOM 27 C LIG 1 0.886 -1.991 8.077 0.00 0.00 +0.392 C ATOM 28 O LIG 1 0.078 -1.819 9.032 0.00 0.00 -0.240 OA ATOM 29 O LIG 1 2.085 -2.386 8.090 0.00 0.00 -0.240 OA ENDBRANCH 3 27 TORSDOF 3 ENDMDL MODEL 390 REMARK Name = DCSD000416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.119 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.040 -2.225 -0.091 0.00 0.00 +0.028 A ATOM 8 C LIG 1 5.334 -1.753 0.126 0.00 0.00 +0.142 A ATOM 9 F LIG 1 5.561 -0.746 0.982 0.00 0.00 -0.204 F ATOM 10 C LIG 1 6.409 -2.329 -0.551 0.00 0.00 +0.059 A ATOM 11 C LIG 1 6.190 -3.377 -1.445 0.00 0.00 +0.142 A ATOM 12 F LIG 1 7.222 -3.931 -2.094 0.00 0.00 -0.204 F ATOM 13 C LIG 1 4.895 -3.849 -1.662 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.820 -3.273 -0.985 0.00 0.00 +0.004 A ENDBRANCH 2 7 BRANCH 4 15 ATOM 15 C LIG 1 1.770 -1.109 4.149 0.00 0.00 +0.391 C ATOM 16 O LIG 1 0.769 -0.577 4.758 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 2.746 -1.668 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 15 BRANCH 5 18 ATOM 18 O LIG 1 -0.298 0.081 2.595 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 -0.923 0.446 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 18 TORSDOF 3 ENDMDL MODEL 391 REMARK Name = DCSD000417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.621 -1.959 -0.641 0.00 0.00 -0.113 A ATOM 2 C LIG 1 1.576 -2.968 -0.516 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.667 -2.807 0.354 0.00 0.00 +0.039 A ATOM 4 C LIG 1 3.651 -3.775 0.522 0.00 0.00 +0.189 A ATOM 5 N LIG 1 4.703 -3.627 1.356 0.00 0.00 -0.129 NA ATOM 6 N LIG 1 4.824 -2.481 2.077 0.00 0.00 -0.129 NA ATOM 7 C LIG 1 3.890 -1.514 1.944 0.00 0.00 +0.189 A ATOM 8 C LIG 1 2.792 -1.624 1.098 0.00 0.00 +0.039 A ATOM 9 C LIG 1 1.825 -0.614 0.965 0.00 0.00 -0.017 A ATOM 10 C LIG 1 0.745 -0.784 0.098 0.00 0.00 -0.113 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 3.574 -4.987 -0.204 0.00 0.00 -0.108 N ATOM 12 H LIG 1 2.658 -5.331 -0.448 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 4.657 -5.822 -0.329 0.00 0.00 +0.006 NA ATOM 14 H LIG 1 4.488 -6.657 0.229 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.705 -6.135 -1.298 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 7 16 ATOM 16 N LIG 1 4.065 -0.342 2.718 0.00 0.00 -0.108 N ATOM 17 H LIG 1 3.712 0.525 2.345 0.00 0.00 +0.267 HD BRANCH 16 18 ATOM 18 N LIG 1 4.923 -0.308 3.788 0.00 0.00 +0.006 NA ATOM 19 H LIG 1 5.728 0.266 3.540 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 4.457 0.177 4.554 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 392 REMARK Name = DCSD000418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 -5.951 1.107 0.00 0.00 +0.247 C ATOM 2 C LIG 1 1.976 -5.632 -0.397 0.00 0.00 +0.227 C ATOM 3 C LIG 1 2.254 -4.152 -0.679 0.00 0.00 +0.216 C ATOM 4 C LIG 1 1.251 -3.266 0.066 0.00 0.00 +0.193 C ATOM 5 C LIG 1 1.235 -3.536 1.577 0.00 0.00 +0.244 C ATOM 6 C LIG 1 0.968 -5.020 1.854 0.00 0.00 +0.236 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 1.063 -5.272 3.255 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 0.439 -4.668 3.686 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 5 9 ATOM 9 N LIG 1 2.489 -3.104 2.211 0.00 0.00 -0.085 N ATOM 10 H LIG 1 3.352 -3.150 1.679 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.532 -2.632 3.518 0.00 0.00 +0.535 C ATOM 12 N LIG 1 1.349 -2.567 4.248 0.00 0.00 +0.135 N ATOM 13 H LIG 1 0.463 -2.856 3.842 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.340 -2.228 5.207 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 15 N LIG 1 3.721 -2.225 4.115 0.00 0.00 +0.135 N ATOM 16 H LIG 1 3.752 -1.881 5.071 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.601 -2.264 3.606 0.00 0.00 +0.000 HD ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 N LIG 1 1.527 -7.349 1.310 0.00 0.00 -0.085 N ATOM 19 H LIG 1 0.895 -7.777 0.644 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 1.979 -8.102 2.387 0.00 0.00 +0.535 C ATOM 21 N LIG 1 2.848 -7.513 3.300 0.00 0.00 +0.135 N ATOM 22 H LIG 1 3.154 -6.550 3.190 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 3.201 -8.031 4.101 0.00 0.00 +0.000 HD BRANCH 20 24 ATOM 24 N LIG 1 1.588 -9.423 2.578 0.00 0.00 +0.135 N ATOM 25 H LIG 1 1.919 -9.973 3.367 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 0.953 -9.879 1.928 0.00 0.00 +0.000 HD ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 27 ATOM 27 O LIG 1 2.982 -6.434 -1.013 0.00 0.00 -0.216 OA ATOM 28 H LIG 1 3.820 -6.202 -0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 27 BRANCH 3 29 ATOM 29 O LIG 1 2.160 -3.926 -2.087 0.00 0.00 -0.217 OA ATOM 30 H LIG 1 1.258 -4.170 -2.342 0.00 0.00 +0.000 HD ENDBRANCH 3 29 BRANCH 4 31 ATOM 31 O LIG 1 1.530 -1.889 -0.167 0.00 0.00 -0.325 OA BRANCH 31 32 ATOM 32 C LIG 1 0.444 -1.240 -0.818 0.00 0.00 +0.266 C ATOM 33 O LIG 1 -0.755 -1.369 -0.033 0.00 0.00 -0.328 OA ATOM 34 C LIG 1 -1.139 -0.070 0.461 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -1.638 -0.216 1.889 0.00 0.00 +0.035 C ATOM 36 C LIG 1 0.080 0.839 0.271 0.00 0.00 +0.211 C ATOM 37 C LIG 1 0.709 0.253 -0.989 0.00 0.00 +0.206 C BRANCH 36 38 ATOM 38 O LIG 1 0.990 0.655 1.359 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 1.801 1.125 1.116 0.00 0.00 +0.000 HD ENDBRANCH 36 38 BRANCH 37 40 ATOM 40 O LIG 1 0.060 0.721 -2.166 0.00 0.00 -0.324 OA BRANCH 40 41 ATOM 41 C LIG 1 0.924 0.667 -3.293 0.00 0.00 +0.255 C ATOM 42 O LIG 1 1.657 1.891 -3.384 0.00 0.00 -0.327 OA ATOM 43 C LIG 1 2.561 1.925 -4.495 0.00 0.00 +0.183 C ATOM 44 C LIG 1 1.777 1.823 -5.807 0.00 0.00 +0.213 C ATOM 45 C LIG 1 0.938 0.541 -5.813 0.00 0.00 +0.205 C ATOM 46 C LIG 1 0.069 0.452 -4.551 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 N LIG 1 -0.995 1.459 -4.612 0.00 0.00 -0.210 NA ATOM 48 H LIG 1 -1.344 1.621 -3.671 0.00 0.00 +0.000 HD ATOM 49 C LIG 1 -2.081 1.005 -5.465 0.00 0.00 +0.108 C ENDBRANCH 46 47 BRANCH 45 50 ATOM 50 O LIG 1 1.794 -0.595 -5.891 0.00 0.00 -0.219 OA ATOM 51 H LIG 1 1.217 -1.374 -5.926 0.00 0.00 +0.000 HD ENDBRANCH 45 50 BRANCH 44 52 ATOM 52 O LIG 1 0.899 2.942 -5.942 0.00 0.00 -0.218 OA ATOM 53 H LIG 1 0.437 2.826 -6.786 0.00 0.00 +0.000 HD ENDBRANCH 44 52 BRANCH 43 54 ATOM 54 C LIG 1 3.369 3.213 -4.384 0.00 0.00 +0.214 C BRANCH 54 55 ATOM 55 O LIG 1 4.378 3.031 -3.407 0.00 0.00 -0.218 OA ATOM 56 H LIG 1 4.878 3.864 -3.355 0.00 0.00 +0.000 HD ENDBRANCH 54 55 ENDBRANCH 43 54 ENDBRANCH 40 41 ENDBRANCH 37 40 BRANCH 36 57 ATOM 57 C LIG 1 -0.281 2.316 0.193 0.00 0.00 +0.217 C BRANCH 57 58 ATOM 58 O LIG 1 0.900 3.058 -0.052 0.00 0.00 -0.217 OA ATOM 59 H LIG 1 0.644 3.995 -0.097 0.00 0.00 +0.000 HD ENDBRANCH 57 58 ENDBRANCH 36 57 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 21 ENDMDL MODEL 393 REMARK Name = DCSD000419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.528 2.423 -1.025 0.00 0.00 +0.027 A ATOM 2 C LIG 1 -5.440 3.026 -1.891 0.00 0.00 +0.060 A ATOM 3 CL LIG 1 -7.127 2.944 -1.557 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -4.986 3.695 -3.027 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -3.619 3.762 -3.298 0.00 0.00 +0.060 A ATOM 6 CL LIG 1 -3.059 4.587 -4.701 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -2.707 3.159 -2.433 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -3.161 2.489 -1.296 0.00 0.00 +0.062 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -2.224 1.870 -0.406 0.00 0.00 -0.208 N ATOM 10 C LIG 1 -0.928 2.326 -0.202 0.00 0.00 +0.236 C ATOM 11 O LIG 1 -0.378 3.341 -0.608 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -0.220 1.328 0.667 0.00 0.00 +0.096 C ATOM 13 C LIG 1 -1.334 0.502 1.267 0.00 0.00 +0.096 C ATOM 14 C LIG 1 -2.502 0.742 0.355 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -3.486 0.014 0.351 0.00 0.00 -0.274 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 394 REMARK Name = DCSD000420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.145 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.347 0.108 2.618 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.290 1.320 2.930 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.350 -0.601 2.869 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 5.197 -2.294 0.356 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.675 -2.711 -1.319 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.699 -3.326 -2.109 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 4 14 ATOM 14 C LIG 1 1.790 -1.119 4.133 0.00 0.00 +0.347 C ATOM 15 O LIG 1 1.765 -0.117 4.857 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 1.811 -2.404 4.597 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 1.802 -2.576 6.019 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 4 14 TORSDOF 5 ENDMDL MODEL 395 REMARK Name = DCSD000421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.756 -1.100 4.085 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.527 -1.487 4.591 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.002 -0.644 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 5.197 -2.295 0.356 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.674 -2.713 -1.319 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.697 -3.329 -2.108 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 6 14 ATOM 14 C LIG 1 -0.274 0.157 -0.190 0.00 0.00 +0.341 C ATOM 15 O LIG 1 -0.957 1.104 0.219 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.442 -0.436 -1.412 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -1.478 0.088 -2.248 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 5 ENDMDL MODEL 396 REMARK Name = DCSD000422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.756 -1.101 4.095 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.698 -1.641 4.724 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 0.777 -0.580 4.681 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.342 C ATOM 11 O LIG 1 5.197 -2.295 0.356 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.675 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.698 -3.328 -2.108 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 6 14 ATOM 14 C LIG 1 -0.274 0.157 -0.191 0.00 0.00 +0.342 C ATOM 15 O LIG 1 -0.957 1.105 0.219 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.442 -0.436 -1.412 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -1.478 0.089 -2.248 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 5 ENDMDL MODEL 397 REMARK Name = DCSD000423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.377 0.397 -0.567 0.00 0.00 +0.195 A ATOM 2 N LIG 1 0.469 1.463 -0.603 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.634 0.977 -0.096 0.00 0.00 +0.125 A ATOM 4 N LIG 1 -0.445 -0.515 0.307 0.00 0.00 -0.256 N ATOM 5 C LIG 1 -1.384 -1.434 0.886 0.00 0.00 +0.138 C ATOM 6 C LIG 1 -1.908 1.711 0.088 0.00 0.00 +0.072 C ATOM 7 C LIG 1 0.869 -0.734 -0.052 0.00 0.00 +0.378 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 1.677 -1.885 0.041 0.00 0.00 +0.101 N ATOM 9 O LIG 1 1.168 -2.913 0.523 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 2.851 -1.804 -0.366 0.00 0.00 -0.575 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 398 REMARK Name = DCSD000424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.793 -1.174 -0.646 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -5.535 -0.315 -0.620 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -5.031 0.311 -1.806 0.00 0.00 +0.145 C ATOM 4 O LIG 1 -3.911 0.668 -2.457 0.00 0.00 -0.334 OA ATOM 5 C LIG 1 -2.731 0.307 -1.612 0.00 0.00 +0.186 C ATOM 6 O LIG 1 -1.986 1.496 -1.275 0.00 0.00 -0.343 OA ATOM 7 C LIG 1 -0.986 1.665 -2.279 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -0.552 0.241 -2.704 0.00 0.00 +0.039 C ATOM 9 C LIG 1 0.737 -0.121 -1.851 0.00 0.00 -0.005 C ATOM 10 C LIG 1 1.444 1.317 -1.581 0.00 0.00 +0.011 C ATOM 11 C LIG 1 2.159 1.559 -0.203 0.00 0.00 +0.010 C ATOM 12 C LIG 1 1.373 1.047 1.156 0.00 0.00 +0.013 C ATOM 13 C LIG 1 2.302 0.802 2.429 0.00 0.00 +0.011 C ATOM 14 C LIG 1 3.688 0.038 2.044 0.00 0.00 -0.047 C ATOM 15 C LIG 1 3.913 -1.214 2.719 0.00 0.00 +0.054 C ATOM 16 C LIG 1 3.195 -1.989 3.690 0.00 0.00 +0.156 C ATOM 17 O LIG 1 3.232 -3.237 3.664 0.00 0.00 -0.223 OA ATOM 18 C LIG 1 1.985 -1.298 4.009 0.00 0.00 +0.034 C ATOM 19 C LIG 1 4.096 0.211 0.826 0.00 0.00 -0.035 C ATOM 20 C LIG 1 1.647 -0.092 3.439 0.00 0.00 +0.006 C ATOM 21 C LIG 1 2.695 2.171 3.072 0.00 0.00 +0.004 C ATOM 22 C LIG 1 0.679 -0.172 0.721 0.00 0.00 -0.004 C ATOM 23 C LIG 1 3.464 0.875 -0.174 0.00 0.00 +0.021 C ATOM 24 C LIG 1 0.424 -0.649 -0.521 0.00 0.00 -0.001 C ATOM 25 C LIG 1 1.685 -1.062 -2.644 0.00 0.00 -0.001 C ATOM 26 C LIG 1 0.258 2.160 -1.733 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -1.797 -0.546 -2.429 0.00 0.00 +0.050 C ATOM 28 C LIG 1 -2.115 -1.936 -3.029 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.148 -0.380 -0.354 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -4.391 -0.682 0.148 0.00 0.00 +0.007 C ENDROOT TORSDOF 0 ENDMDL MODEL 399 REMARK Name = DCSD000425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.067 -1.545 0.290 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -0.526 -1.844 1.607 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -1.893 -1.478 1.807 0.00 0.00 +0.181 C ATOM 4 C LIG 1 -2.799 -2.278 0.866 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -2.368 -2.089 -0.590 0.00 0.00 +0.221 C ATOM 6 C LIG 1 -0.867 -2.321 -0.755 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -4.151 -1.842 0.987 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -4.163 -0.907 0.730 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -3.080 -3.028 -1.398 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -2.842 -3.907 -1.069 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.488 -1.891 -2.062 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.465 -2.050 -2.137 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.235 -0.153 0.024 0.00 0.00 -0.450 OA BRANCH 13 22 ATOM 14 C LIG 1 3.740 2.426 3.703 0.00 0.00 +0.148 A ATOM 15 O LIG 1 2.689 1.599 3.336 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 2.308 1.571 2.019 0.00 0.00 +0.154 A ATOM 17 C LIG 1 2.936 2.331 1.034 0.00 0.00 +0.113 A ATOM 18 C LIG 1 4.058 3.202 1.417 0.00 0.00 +0.205 A ATOM 19 O LIG 1 4.657 3.893 0.604 0.00 0.00 -0.286 OA ATOM 20 C LIG 1 2.506 2.262 -0.293 0.00 0.00 +0.205 A ATOM 21 C LIG 1 1.439 1.426 -0.628 0.00 0.00 +0.079 A ATOM 22 C LIG 1 0.809 0.665 0.358 0.00 0.00 +0.148 A ATOM 23 C LIG 1 1.243 0.736 1.682 0.00 0.00 +0.075 A ATOM 24 C LIG 1 4.427 3.199 2.846 0.00 0.00 +0.080 A BRANCH 14 26 ATOM 25 C LIG 1 4.009 3.538 5.911 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.070 2.376 5.141 0.00 0.00 +0.038 A ATOM 27 C LIG 1 4.439 1.167 5.731 0.00 0.00 +0.048 A ATOM 28 C LIG 1 4.748 1.120 7.090 0.00 0.00 +0.229 A ATOM 29 C LIG 1 4.687 2.281 7.860 0.00 0.00 +0.177 A ATOM 30 C LIG 1 4.317 3.490 7.270 0.00 0.00 +0.040 A BRANCH 28 31 ATOM 31 O LIG 1 5.109 -0.066 7.655 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 5.103 -0.770 6.988 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 4.986 2.249 9.188 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 3.911 1.991 10.089 0.00 0.00 +0.253 C ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 20 35 ATOM 35 O LIG 1 3.086 2.985 -1.292 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 3.811 3.524 -0.938 0.00 0.00 +0.000 HD ENDBRANCH 20 35 ENDBRANCH 13 22 ENDBRANCH 1 13 BRANCH 3 37 ATOM 37 C LIG 1 -2.215 -1.735 3.264 0.00 0.00 +0.177 C BRANCH 37 38 ATOM 38 O LIG 1 -1.333 -0.973 4.073 0.00 0.00 -0.326 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.594 -1.178 5.461 0.00 0.00 +0.270 C ATOM 40 O LIG 1 -1.014 -2.412 5.884 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 0.394 -2.466 5.646 0.00 0.00 +0.151 C ATOM 42 C LIG 1 0.860 -3.867 6.028 0.00 0.00 +0.035 C ATOM 43 C LIG 1 1.110 -1.378 6.454 0.00 0.00 +0.212 C ATOM 44 C LIG 1 0.533 0.002 6.134 0.00 0.00 +0.220 C ATOM 45 C LIG 1 -0.992 -0.002 6.229 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 2.500 -1.360 6.140 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 2.567 -1.157 5.194 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 1.060 0.942 7.072 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 0.676 1.801 6.842 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 -1.355 -0.096 7.606 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 -2.324 -0.096 7.635 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 15 ENDMDL MODEL 400 REMARK Name = DCSD000426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.871 -0.119 -5.840 0.00 0.00 +0.001 A ATOM 2 C LIG 1 4.870 0.451 -5.042 0.00 0.00 +0.016 A ATOM 3 C LIG 1 3.830 -0.320 -4.483 0.00 0.00 +0.069 A ATOM 4 N LIG 1 2.814 0.243 -3.673 0.00 0.00 -0.279 N ATOM 5 C LIG 1 1.994 -0.461 -2.759 0.00 0.00 +0.069 A ATOM 6 C LIG 1 1.828 -1.850 -2.833 0.00 0.00 +0.124 A ATOM 7 S LIG 1 2.660 -2.755 -4.082 0.00 0.00 +0.030 S ATOM 8 O LIG 1 1.694 -3.009 -5.131 0.00 0.00 -0.164 OA ATOM 9 O LIG 1 3.374 -3.824 -3.409 0.00 0.00 -0.164 OA ATOM 10 C LIG 1 1.026 -2.574 -1.944 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.360 -1.906 -0.926 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.507 -0.530 -0.801 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.314 0.178 -1.702 0.00 0.00 +0.016 A ATOM 14 C LIG 1 3.878 -1.693 -4.759 0.00 0.00 +0.124 A ATOM 15 C LIG 1 4.870 -2.280 -5.553 0.00 0.00 +0.020 A ATOM 16 C LIG 1 5.868 -1.484 -6.099 0.00 0.00 +0.001 A ENDROOT BRANCH 4 17 ATOM 17 C LIG 1 2.622 1.698 -3.759 0.00 0.00 +0.152 C BRANCH 17 18 ATOM 18 C LIG 1 2.211 2.139 -5.162 0.00 0.00 +0.108 C ATOM 19 C LIG 1 1.971 3.638 -5.291 0.00 0.00 +0.065 C BRANCH 18 20 ATOM 20 N LIG 1 0.967 1.424 -5.561 0.00 0.00 +0.384 N ATOM 21 H LIG 1 1.012 0.474 -5.160 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 0.858 1.248 -7.054 0.00 0.00 +0.202 C ATOM 23 C LIG 1 -0.272 2.065 -4.991 0.00 0.00 +0.202 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 3 ENDMDL MODEL 401 REMARK Name = DCSD000427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 402 REMARK Name = DCSD000428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.549 4.675 -0.069 0.00 0.00 +0.136 A ATOM 2 N LIG 1 -4.247 5.874 -0.602 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -2.967 6.051 -0.973 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -1.972 5.159 -0.865 0.00 0.00 -0.197 NA ATOM 5 C LIG 1 -2.332 3.977 -0.326 0.00 0.00 +0.154 A ATOM 6 C LIG 1 -5.825 4.357 0.355 0.00 0.00 +0.154 A ATOM 7 N LIG 1 -6.185 3.174 0.895 0.00 0.00 -0.197 NA ATOM 8 C LIG 1 -5.190 2.282 1.003 0.00 0.00 +0.222 A ATOM 9 N LIG 1 -3.910 2.459 0.631 0.00 0.00 -0.209 NA ATOM 10 C LIG 1 -3.608 3.659 0.099 0.00 0.00 +0.136 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -6.821 5.331 0.215 0.00 0.00 -0.292 N ATOM 12 C LIG 1 -7.916 5.325 1.196 0.00 0.00 +0.092 C ATOM 13 C LIG 1 -8.552 6.709 1.298 0.00 0.00 +0.021 C ATOM 14 C LIG 1 -8.976 7.230 -0.070 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -7.788 7.227 -1.024 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -7.146 5.844 -1.121 0.00 0.00 +0.092 C ENDBRANCH 6 11 BRANCH 5 17 ATOM 17 N LIG 1 -1.336 3.003 -0.184 0.00 0.00 -0.292 N ATOM 18 C LIG 1 0.042 3.470 0.030 0.00 0.00 +0.092 C ATOM 19 C LIG 1 0.869 2.398 0.736 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.795 1.065 0.001 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.657 0.635 -0.164 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.487 1.711 -0.863 0.00 0.00 +0.092 C ENDBRANCH 5 17 BRANCH 3 23 ATOM 23 N LIG 1 -2.638 7.304 -1.534 0.00 0.00 -0.273 N BRANCH 23 24 ATOM 24 C LIG 1 -3.653 8.326 -1.689 0.00 0.00 +0.129 C BRANCH 24 25 ATOM 25 C LIG 1 -3.849 9.053 -0.371 0.00 0.00 +0.203 C BRANCH 25 26 ATOM 26 O LIG 1 -2.615 9.628 0.039 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -2.783 10.081 0.881 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -1.280 7.588 -1.949 0.00 0.00 +0.129 C BRANCH 28 29 ATOM 29 C LIG 1 -1.032 6.992 -3.323 0.00 0.00 +0.203 C BRANCH 29 30 ATOM 30 O LIG 1 -1.965 7.537 -4.249 0.00 0.00 -0.218 OA ATOM 31 H LIG 1 -1.773 7.132 -5.110 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 3 23 BRANCH 8 32 ATOM 32 N LIG 1 -5.519 1.029 1.563 0.00 0.00 -0.273 N BRANCH 32 33 ATOM 33 C LIG 1 -6.872 0.755 2.004 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 -7.726 0.362 0.812 0.00 0.00 +0.203 C BRANCH 34 35 ATOM 35 O LIG 1 -7.161 -0.782 0.184 0.00 0.00 -0.218 OA ATOM 36 H LIG 1 -7.734 -0.999 -0.569 0.00 0.00 +0.000 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 -4.504 0.006 1.716 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 C LIG 1 -3.699 0.273 2.975 0.00 0.00 +0.203 C BRANCH 38 39 ATOM 39 O LIG 1 -4.571 0.289 4.099 0.00 0.00 -0.218 OA ATOM 40 H LIG 1 -4.019 0.461 4.878 0.00 0.00 +0.000 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 8 32 TORSDOF 16 ENDMDL MODEL 403 REMARK Name = DCSD000429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -0.299 -1.008 1.053 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.000 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 3.727 -1.879 2.717 0.00 0.00 +0.000 C ATOM 7 N LIG 1 2.567 -1.367 2.146 0.00 0.00 +0.000 NA ATOM 8 C LIG 1 2.157 -0.243 2.612 0.00 0.00 +0.000 A ATOM 9 N LIG 1 0.989 0.679 2.324 0.00 0.00 +0.000 N ATOM 10 C LIG 1 1.156 1.649 3.145 0.00 0.00 +0.000 A ATOM 11 N LIG 1 2.277 1.553 3.981 0.00 0.00 +0.000 NA ATOM 12 C LIG 1 2.879 0.444 3.680 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.097 -0.165 4.229 0.00 0.00 +0.000 C ATOM 14 O LIG 1 4.681 0.432 5.122 0.00 0.00 +0.000 OA ATOM 15 N LIG 1 4.466 -1.372 3.671 0.00 0.00 +0.000 NA ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 O LIG 1 0.441 0.104 -2.274 0.00 0.00 +0.000 OA ATOM 17 H LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O LIG 1 -0.017 2.321 -0.183 0.00 0.00 +0.000 OA ATOM 19 H LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 O LIG 1 -0.960 -3.496 -0.120 0.00 0.00 +0.000 OA BRANCH 21 22 ATOM 22 P LIG 1 -1.964 -4.768 -0.441 0.00 0.00 +0.000 P ATOM 23 O LIG 1 -3.357 -4.263 -0.073 0.00 0.00 -0.660 OA ATOM 24 O LIG 1 -1.770 -5.049 -1.928 0.00 0.00 -0.660 OA ATOM 25 O LIG 1 -1.445 -5.874 0.472 0.00 0.00 -0.660 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 6 ENDMDL MODEL 404 REMARK Name = DCSD000430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.898 -1.258 1.020 0.00 0.00 +0.114 A ATOM 2 S LIG 1 1.640 -1.831 2.651 0.00 0.00 -0.072 S ATOM 3 C LIG 1 2.453 -3.363 2.524 0.00 0.00 +0.078 A ATOM 4 C LIG 1 3.600 -3.543 1.853 0.00 0.00 +0.078 A ATOM 5 S LIG 1 4.437 -2.269 1.015 0.00 0.00 -0.072 S ATOM 6 C LIG 1 4.275 -4.873 1.807 0.00 0.00 +0.202 A ATOM 7 O LIG 1 5.329 -5.056 1.207 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 3.631 -5.997 2.512 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.439 -5.810 3.209 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.843 -6.890 3.874 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.441 -8.150 3.838 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.632 -8.336 3.142 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.229 -7.264 2.479 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.795 -4.484 3.256 0.00 0.00 +0.202 A ATOM 15 O LIG 1 0.750 -4.338 3.883 0.00 0.00 -0.286 OA ATOM 16 C LIG 1 3.054 -1.439 0.345 0.00 0.00 +0.114 A ENDROOT BRANCH 1 17 ATOM 17 C LIG 1 0.811 -0.536 0.435 0.00 0.00 +0.108 C ATOM 18 N LIG 1 -0.071 0.049 -0.039 0.00 0.00 -0.190 NA ENDBRANCH 1 17 BRANCH 16 19 ATOM 19 C LIG 1 3.222 -0.915 -0.975 0.00 0.00 +0.108 C ATOM 20 N LIG 1 3.360 -0.490 -2.046 0.00 0.00 -0.190 NA ENDBRANCH 16 19 TORSDOF 2 ENDMDL MODEL 405 REMARK Name = DCSD000431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.153 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.368 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.246 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.246 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.171 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.171 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 406 REMARK Name = DCSD000432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.197 C ATOM 2 N LIG 1 4.622 -1.546 -1.250 0.00 0.00 -0.175 N ATOM 3 H LIG 1 5.103 -0.653 -1.193 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.461 -2.256 -2.442 0.00 0.00 +0.347 C ATOM 5 O LIG 1 4.844 -1.909 -3.550 0.00 0.00 -0.249 OA ATOM 6 N LIG 1 3.789 -3.417 -2.125 0.00 0.00 -0.124 N ATOM 7 H LIG 1 3.532 -4.129 -2.798 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 3.511 -3.485 -0.780 0.00 0.00 +0.273 C ATOM 9 O LIG 1 2.914 -4.383 -0.203 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.005 -2.122 2.205 0.00 0.00 +0.001 A ATOM 11 C LIG 1 5.127 -2.575 0.892 0.00 0.00 +0.006 A ATOM 12 C LIG 1 6.233 -3.336 0.516 0.00 0.00 +0.001 A ATOM 13 C LIG 1 7.218 -3.646 1.454 0.00 0.00 +0.042 A ATOM 14 C LIG 1 7.096 -3.193 2.768 0.00 0.00 +0.196 A ATOM 15 C LIG 1 5.990 -2.432 3.144 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 8.058 -3.494 3.683 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 8.758 -4.027 3.273 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 407 REMARK Name = DCSD000433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.136 -4.095 -0.179 0.00 0.00 +0.309 N ATOM 2 C LIG 1 3.662 -4.230 -0.295 0.00 0.00 +0.171 C ATOM 3 C LIG 1 1.828 -3.256 1.071 0.00 0.00 +0.171 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.550 -5.498 0.034 0.00 0.00 +0.157 C BRANCH 4 5 ATOM 5 C LIG 1 0.056 -5.386 0.268 0.00 0.00 +0.266 C BRANCH 5 6 ATOM 6 O LIG 1 -0.487 -6.678 0.502 0.00 0.00 -0.469 OA BRANCH 6 10 ATOM 7 C LIG 1 -3.816 -6.895 2.988 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.921 -7.963 2.926 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.805 -7.890 2.093 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.583 -6.749 1.321 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -2.478 -5.681 1.383 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.595 -5.754 2.217 0.00 0.00 +0.003 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 1.568 -3.463 -1.392 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 C LIG 1 2.469 -2.337 -1.885 0.00 0.00 +0.061 C BRANCH 14 15 ATOM 15 C LIG 1 1.964 -1.566 -3.110 0.00 0.00 +0.006 C BRANCH 15 16 ATOM 16 C LIG 1 0.587 -0.911 -2.963 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 0.495 0.054 -1.779 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -0.871 0.746 -1.736 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -1.010 1.746 -0.584 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -2.384 2.418 -0.526 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -2.444 3.459 0.594 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 -3.803 4.160 0.630 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 -3.875 5.175 1.770 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.213 5.898 1.788 0.00 0.00 +0.000 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 15 ENDMDL MODEL 408 REMARK Name = DCSD000434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.088 -0.345 1.385 0.00 0.00 -0.273 NA ATOM 2 C LIG 1 -0.882 0.663 0.933 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -0.397 1.365 -0.338 0.00 0.00 +0.040 C ATOM 4 C LIG 1 -0.108 0.349 -1.438 0.00 0.00 +0.093 C ATOM 5 C LIG 1 0.844 -0.734 -0.940 0.00 0.00 +0.040 C ATOM 6 C LIG 1 0.318 -1.365 0.351 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.503 1.038 -2.582 0.00 0.00 -0.280 N ATOM 8 C LIG 1 -0.192 1.026 -3.983 0.00 0.00 +0.350 C ATOM 9 O LIG 1 -1.252 0.449 -4.153 0.00 0.00 -0.244 OA ATOM 10 N LIG 1 0.623 1.748 -4.827 0.00 0.00 -0.191 NA ATOM 11 C LIG 1 1.642 2.154 -4.141 0.00 0.00 +0.103 A ATOM 12 C LIG 1 2.794 2.956 -4.570 0.00 0.00 +0.032 A ATOM 13 C LIG 1 3.720 3.239 -3.642 0.00 0.00 +0.059 A ATOM 14 CL LIG 1 5.105 4.181 -4.081 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 3.635 2.795 -2.260 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.623 2.059 -1.777 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.571 1.708 -2.724 0.00 0.00 +0.082 A ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 C LIG 1 -0.365 -0.970 2.628 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 C LIG 1 0.818 -1.492 3.441 0.00 0.00 +0.042 C BRANCH 19 20 ATOM 20 C LIG 1 1.839 -0.417 3.798 0.00 0.00 +0.112 C BRANCH 20 27 ATOM 21 C LIG 1 6.510 -2.803 4.190 0.00 0.00 +0.002 A ATOM 22 C LIG 1 6.017 -2.622 5.424 0.00 0.00 +0.021 A ATOM 23 C LIG 1 4.709 -1.967 5.529 0.00 0.00 +0.102 A ATOM 24 N LIG 1 4.018 -1.676 6.582 0.00 0.00 -0.191 NA ATOM 25 C LIG 1 2.855 -1.065 6.168 0.00 0.00 +0.350 C ATOM 26 O LIG 1 1.900 -0.617 6.779 0.00 0.00 -0.244 OA ATOM 27 N LIG 1 2.910 -1.007 4.601 0.00 0.00 -0.279 N ATOM 28 C LIG 1 4.018 -1.550 4.279 0.00 0.00 +0.082 A ATOM 29 C LIG 1 4.626 -1.786 2.973 0.00 0.00 +0.019 A ATOM 30 C LIG 1 5.823 -2.390 2.981 0.00 0.00 +0.002 A ENDBRANCH 20 27 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 409 REMARK Name = DCSD000436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.012 -0.719 0.161 0.00 0.00 +0.197 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.210 -3.188 -0.292 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -0.907 -2.162 0.602 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.506 -2.466 1.903 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -0.408 -3.797 2.309 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.711 -4.823 1.415 0.00 0.00 +0.106 A ATOM 7 C LIG 1 -1.112 -4.519 0.114 0.00 0.00 +0.018 A BRANCH 6 8 ATOM 8 S LIG 1 -0.590 -6.489 1.925 0.00 0.00 +0.010 S ATOM 9 O LIG 1 -1.459 -7.303 1.085 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 -0.742 -6.527 3.372 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 1.084 -6.949 1.538 0.00 0.00 +0.182 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 -2.054 -0.118 0.936 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -1.783 -0.198 1.862 0.00 0.00 +0.000 HD ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C LIG 1 0.291 0.087 0.338 0.00 0.00 +0.165 C BRANCH 14 15 ATOM 15 N LIG 1 0.059 1.476 -0.007 0.00 0.00 -0.199 N ATOM 16 H LIG 1 -0.628 1.694 -0.720 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.743 2.512 0.603 0.00 0.00 +0.272 C ATOM 18 O LIG 1 1.596 2.372 1.478 0.00 0.00 -0.271 OA BRANCH 17 19 ATOM 19 C LIG 1 0.330 3.866 0.075 0.00 0.00 +0.236 C ATOM 20 CL LIG 1 1.761 4.644 -0.621 0.00 0.00 -0.087 Cl ATOM 21 CL LIG 1 -0.315 4.810 1.428 0.00 0.00 -0.087 Cl ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 C LIG 1 1.449 -0.448 -0.500 0.00 0.00 +0.218 C ATOM 23 F LIG 1 1.124 -0.379 -1.819 0.00 0.00 -0.232 F ENDBRANCH 14 22 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 410 REMARK Name = DCSD000437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -0.632 -0.224 0.00 0.00 +0.217 C ATOM 2 C LIG 1 0.023 0.080 -1.303 0.00 0.00 +0.184 C ATOM 3 O LIG 1 -0.664 1.157 -0.644 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -0.673 0.918 0.788 0.00 0.00 +0.302 C ATOM 5 O LIG 1 -1.917 0.958 1.226 0.00 0.00 -0.187 OA ATOM 6 C LIG 1 -0.119 -0.506 0.963 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.051 -1.983 -0.574 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 0.190 -2.375 -0.798 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 6 9 ATOM 9 O LIG 1 0.593 -0.624 2.187 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.059 -0.535 2.901 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 2 11 ATOM 11 C LIG 1 0.891 0.633 -2.419 0.00 0.00 +0.214 C BRANCH 11 12 ATOM 12 O LIG 1 0.058 1.266 -3.376 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 0.639 1.608 -4.075 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 411 REMARK Name = DCSD000438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.266 -4.508 -2.827 0.00 0.00 +0.075 C ATOM 2 C LIG 1 2.251 -4.507 -1.946 0.00 0.00 +0.281 C ATOM 3 N LIG 1 1.655 -5.679 -1.513 0.00 0.00 +0.074 N ATOM 4 H LIG 1 2.044 -6.550 -1.863 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.596 -5.754 -0.531 0.00 0.00 +0.388 C ATOM 6 C LIG 1 -0.373 -4.595 -0.739 0.00 0.00 +0.118 C ATOM 7 C LIG 1 0.382 -3.288 -0.813 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.215 -2.117 -0.323 0.00 0.00 +0.036 A ATOM 9 C LIG 1 0.463 -0.903 -0.387 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.737 -0.850 -0.942 0.00 0.00 +0.172 A ATOM 11 C LIG 1 2.334 -2.009 -1.448 0.00 0.00 +0.046 A ATOM 12 C LIG 1 1.664 -3.243 -1.411 0.00 0.00 +0.068 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.922 -6.303 -2.700 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.863 -5.689 -3.367 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.384 -6.228 -4.561 0.00 0.00 +0.040 A ATOM 16 C LIG 1 3.965 -7.382 -5.087 0.00 0.00 +0.172 A ATOM 17 C LIG 1 5.024 -7.997 -4.419 0.00 0.00 +0.172 A ATOM 18 C LIG 1 5.503 -7.457 -3.225 0.00 0.00 +0.040 A BRANCH 16 19 ATOM 19 O LIG 1 3.490 -7.900 -6.254 0.00 0.00 -0.472 OA BRANCH 19 20 ATOM 20 C LIG 1 2.120 -8.297 -6.277 0.00 0.00 +0.206 C ATOM 21 C LIG 1 1.952 -9.434 -7.263 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 16 19 BRANCH 17 22 ATOM 22 O LIG 1 5.600 -9.124 -4.922 0.00 0.00 -0.472 OA BRANCH 22 23 ATOM 23 C LIG 1 5.562 -10.292 -4.104 0.00 0.00 +0.206 C ATOM 24 C LIG 1 5.515 -11.515 -4.994 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 14 BRANCH 9 25 ATOM 25 O LIG 1 -0.128 0.222 0.103 0.00 0.00 -0.472 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.365 0.615 -0.488 0.00 0.00 +0.206 C ATOM 27 C LIG 1 -1.500 2.120 -0.396 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 9 25 BRANCH 10 28 ATOM 28 O LIG 1 2.418 0.329 -0.998 0.00 0.00 -0.472 OA BRANCH 28 29 ATOM 29 C LIG 1 2.791 0.800 -2.291 0.00 0.00 +0.206 C ATOM 30 C LIG 1 2.815 2.314 -2.277 0.00 0.00 +0.051 C ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 9 ENDMDL MODEL 412 REMARK Name = DCSD000439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.350 -1.925 0.507 0.00 0.00 +0.000 N ATOM 2 H LIG 1 5.325 -1.640 1.477 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.550 -2.084 -0.159 0.00 0.00 +0.000 C ATOM 4 O LIG 1 6.671 -2.498 -1.309 0.00 0.00 +0.000 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 7.767 -1.740 0.620 0.00 0.00 +0.000 A ATOM 6 C LIG 1 8.986 -2.371 0.396 0.00 0.00 +0.000 A ATOM 7 C LIG 1 10.097 -2.014 1.153 0.00 0.00 +0.000 A ATOM 8 C LIG 1 9.937 -1.028 2.113 0.00 0.00 +0.000 A ATOM 9 N LIG 1 8.769 -0.394 2.360 0.00 0.00 +0.000 NA ATOM 10 C LIG 1 11.108 -0.619 2.943 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.712 -0.767 1.605 0.00 0.00 +0.000 A BRANCH 6 12 ATOM 12 O LIG 1 9.110 -3.336 -0.557 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 8.260 -3.480 -1.002 0.00 0.00 +0.000 HD ENDBRANCH 6 12 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 15 C LIG 1 3.768 -2.251 -2.593 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.872 -1.528 -1.404 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.786 -0.136 -1.425 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.597 0.533 -2.634 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.493 -0.190 -3.822 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.578 -1.582 -3.802 0.00 0.00 +0.000 A BRANCH 19 21 ATOM 21 O LIG 1 3.309 0.463 -5.003 0.00 0.00 +0.000 OA ATOM 22 H LIG 1 3.271 1.422 -4.854 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 BRANCH 14 23 ATOM 23 C LIG 1 2.877 -1.987 0.821 0.00 0.00 +0.000 C ATOM 24 OXT LIG 1 3.119 -1.997 2.061 0.00 0.00 -0.500 OA ATOM 25 O LIG 1 1.779 -1.787 0.223 0.00 0.00 -0.500 OA ENDBRANCH 14 23 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 413 REMARK Name = DCSD000440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.216 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.889 1.817 -4.436 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.008 A ATOM 4 C LIG 1 4.576 -0.135 -3.189 0.00 0.00 +0.001 A ATOM 5 C LIG 1 5.263 -0.607 -4.308 0.00 0.00 +0.042 A ATOM 6 C LIG 1 5.263 0.133 -5.490 0.00 0.00 +0.196 A ATOM 7 C LIG 1 4.576 1.345 -5.554 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 5.932 -0.329 -6.582 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 6.357 -1.178 -6.382 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 N LIG 1 4.050 1.870 -0.956 0.00 0.00 -0.187 N ATOM 11 H LIG 1 4.287 1.099 -0.337 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 4.652 3.108 -0.788 0.00 0.00 +0.270 C ATOM 13 O LIG 1 4.485 4.075 -1.528 0.00 0.00 -0.268 OA BRANCH 12 14 ATOM 14 C LIG 1 5.580 3.230 0.366 0.00 0.00 +0.113 A ATOM 15 C LIG 1 6.670 4.092 0.344 0.00 0.00 +0.203 A ATOM 16 C LIG 1 7.510 4.170 1.450 0.00 0.00 +0.057 A ATOM 17 C LIG 1 7.218 3.371 2.543 0.00 0.00 +0.063 A ATOM 18 N LIG 1 6.167 2.521 2.601 0.00 0.00 -0.248 NA ATOM 19 C LIG 1 8.097 3.428 3.748 0.00 0.00 +0.052 C ATOM 20 C LIG 1 5.374 2.473 1.508 0.00 0.00 +0.106 A BRANCH 15 21 ATOM 21 O LIG 1 6.931 4.865 -0.747 0.00 0.00 -0.286 OA ATOM 22 H LIG 1 6.267 4.706 -1.436 0.00 0.00 +0.000 HD ENDBRANCH 15 21 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 1 23 ATOM 23 C LIG 1 2.019 0.649 -1.629 0.00 0.00 +0.341 C ATOM 24 O LIG 1 1.082 0.365 -2.368 0.00 0.00 -0.248 OA BRANCH 23 25 ATOM 25 O LIG 1 2.165 0.212 -0.346 0.00 0.00 -0.447 OA BRANCH 25 26 ATOM 26 C LIG 1 1.125 -0.641 0.143 0.00 0.00 +0.209 C ATOM 27 C LIG 1 1.439 -1.033 1.571 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 8 ENDMDL MODEL 414 REMARK Name = DCSD000441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.212 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.889 1.817 -4.436 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.006 A ATOM 4 C LIG 1 4.576 -0.135 -3.189 0.00 0.00 +0.001 A ATOM 5 C LIG 1 5.263 -0.607 -4.308 0.00 0.00 +0.042 A ATOM 6 C LIG 1 5.263 0.133 -5.490 0.00 0.00 +0.196 A ATOM 7 C LIG 1 4.576 1.345 -5.554 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 5.932 -0.329 -6.582 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 6.357 -1.178 -6.382 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 N LIG 1 4.050 1.870 -0.956 0.00 0.00 -0.116 NA ATOM 11 H LIG 1 4.959 2.246 -1.164 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.693 1.881 -0.015 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 13 ATOM 13 C LIG 1 2.019 0.649 -1.629 0.00 0.00 +0.339 C ATOM 14 O LIG 1 1.972 0.109 -0.528 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 1.121 0.456 -2.636 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 0.052 -0.452 -2.350 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -0.849 -0.552 -3.563 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 415 REMARK Name = DCSD000442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.228 -0.556 -4.996 0.00 0.00 +0.053 A ATOM 2 S LIG 1 5.840 -0.353 -5.544 0.00 0.00 -0.048 S ATOM 3 C LIG 1 5.930 1.114 -4.659 0.00 0.00 +0.200 A ATOM 4 N LIG 1 4.853 1.462 -3.991 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 3.878 0.504 -4.186 0.00 0.00 +0.079 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 7.082 1.837 -4.685 0.00 0.00 -0.100 N ATOM 7 H LIG 1 7.883 1.552 -5.258 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 7.161 2.742 -4.208 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.542 0.694 -3.513 0.00 0.00 +0.156 C BRANCH 9 10 ATOM 10 C LIG 1 2.481 0.073 -2.138 0.00 0.00 +0.323 C ATOM 11 O LIG 1 3.403 -0.505 -1.579 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 1.230 0.265 -1.624 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 1.013 -0.270 -0.314 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -0.411 0.024 0.109 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 416 REMARK Name = DCSD000443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 -1.815 0.327 0.00 0.00 -0.370 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.527 -2.442 1.183 0.00 0.00 +0.017 A ATOM 3 C LIG 1 4.595 -1.695 1.679 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 4.742 -0.008 1.341 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 5.572 -2.308 2.462 0.00 0.00 +0.022 A ATOM 6 C LIG 1 5.481 -3.670 2.751 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 6.685 -4.428 3.719 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 4.413 -4.418 2.255 0.00 0.00 +0.011 A ATOM 9 C LIG 1 3.436 -3.804 1.472 0.00 0.00 +0.097 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 2.023 -2.791 -0.626 0.00 0.00 -0.345 OA BRANCH 10 11 ATOM 11 C LIG 1 2.926 -2.872 -1.717 0.00 0.00 +0.169 C BRANCH 11 13 ATOM 12 C LIG 1 2.837 -5.236 -2.550 0.00 0.00 -0.001 A ATOM 13 C LIG 1 2.434 -3.908 -2.685 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.574 -3.541 -3.720 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.117 -4.503 -4.621 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.520 -5.832 -4.486 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 0.957 -7.018 -5.598 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 2.380 -6.198 -3.451 0.00 0.00 +0.011 A ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 19 ATOM 19 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.575 C BRANCH 19 20 ATOM 20 N LIG 1 0.522 -0.322 0.457 0.00 0.00 -0.305 N ATOM 21 C LIG 1 -0.579 -0.611 -0.477 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -0.896 0.805 -0.857 0.00 0.00 +0.119 C ATOM 23 N LIG 1 -0.147 1.682 -0.271 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 0.701 0.946 0.520 0.00 0.00 +0.179 C ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 417 REMARK Name = DCSD000444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.408 2.236 3.022 0.00 0.00 +0.217 C ATOM 2 N LIG 1 -1.585 1.430 4.024 0.00 0.00 -0.021 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -2.796 4.090 4.036 0.00 0.00 +0.059 A ATOM 4 S LIG 1 -3.298 5.684 3.654 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -2.439 5.574 2.173 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -1.809 4.443 1.944 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -2.014 3.594 3.014 0.00 0.00 +0.117 A BRANCH 5 8 ATOM 8 N LIG 1 -2.446 6.632 1.319 0.00 0.00 -0.100 N ATOM 9 H LIG 1 -2.913 7.514 1.559 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -1.907 6.624 0.447 0.00 0.00 +0.000 HD ENDBRANCH 5 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 -0.927 0.212 3.832 0.00 0.00 -0.143 OA ATOM 12 H LIG 1 -0.516 0.348 2.961 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 1 13 ATOM 13 C LIG 1 -0.572 1.809 1.844 0.00 0.00 +0.364 C ATOM 14 O LIG 1 0.626 2.008 1.807 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.385 1.217 0.948 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.737 0.747 -0.237 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -1.769 0.110 -1.143 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 418 REMARK Name = DCSD000445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.798 -7.331 1.497 0.00 0.00 +0.265 C ENDROOT BRANCH 1 2 ATOM 2 N ALA A 1 -0.628 -6.138 0.661 0.00 0.00 -0.201 NA ATOM 3 H ALA A 1 -1.557 -5.731 0.495 0.00 0.00 +0.093 HD BRANCH 2 4 ATOM 4 CA ALA A 1 0.239 -5.177 1.274 0.00 0.00 -0.091 C ATOM 5 CB ALA A 1 0.065 -3.791 0.701 0.00 0.00 -0.064 C BRANCH 4 6 ATOM 6 C ALA A 1 1.627 -5.699 1.000 0.00 0.00 +0.242 C ATOM 7 O ALA A 1 1.874 -6.286 -0.054 0.00 0.00 -0.273 OA ATOM 8 N PRO A 2 2.562 -5.460 1.993 0.00 0.00 -0.270 N ATOM 9 CA PRO A 2 3.925 -5.971 1.918 0.00 0.00 -0.061 C ATOM 10 CB PRO A 2 4.479 -5.795 3.328 0.00 0.00 +0.033 C ATOM 11 CG PRO A 2 3.706 -4.594 3.865 0.00 0.00 +0.024 C ATOM 12 CD PRO A 2 2.324 -4.771 3.258 0.00 0.00 +0.094 C BRANCH 9 13 ATOM 13 C PRO A 2 4.789 -5.173 0.959 0.00 0.00 +0.383 C ATOM 14 OXT PRO A 2 5.311 -5.850 0.028 0.00 0.00 -0.244 OA ATOM 15 O PRO A 2 4.877 -3.940 1.211 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -1.855 -7.012 2.540 0.00 0.00 +0.333 C ATOM 17 O UNK A 0 -2.820 -6.277 2.370 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O UNK A 0 -1.562 -7.683 3.695 0.00 0.00 -0.448 OA BRANCH 18 19 ATOM 19 C UNK A 0 -2.481 -7.486 4.774 0.00 0.00 +0.597 C ATOM 20 C UNK A 0 -2.018 -8.290 5.970 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 1 21 ATOM 21 C UNK A 0 -1.240 -8.548 0.668 0.00 0.00 +0.034 C BRANCH 21 22 ATOM 22 C UNK A 0 -0.239 -9.014 -0.398 0.00 0.00 +0.028 C BRANCH 22 26 ATOM 23 C UNK A 0 -1.496 -12.524 -2.536 0.00 0.00 +0.000 A ATOM 24 C UNK A 0 -1.840 -11.258 -3.009 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -1.432 -10.119 -2.315 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -0.679 -10.246 -1.148 0.00 0.00 -0.022 A ATOM 27 C UNK A 0 -0.335 -11.512 -0.675 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.743 -12.651 -1.369 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 10 ENDMDL MODEL 419 REMARK Name = DCSD000446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.632 -0.400 4.124 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.819 -0.441 2.745 0.00 0.00 +0.153 A ATOM 3 F LIG 1 4.043 -0.237 2.236 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.465 -0.908 2.449 0.00 0.00 +0.034 A ATOM 6 C LIG 1 0.255 -0.870 3.839 0.00 0.00 +0.064 A ATOM 7 N LIG 1 -1.044 -1.089 4.387 0.00 0.00 -0.328 N ATOM 8 C LIG 1 -1.270 -1.032 5.654 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -0.203 -0.730 6.649 0.00 0.00 +0.136 C ATOM 10 C LIG 1 1.192 -0.570 6.128 0.00 0.00 +0.205 C ATOM 11 O LIG 1 2.155 -0.406 6.869 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.356 -0.612 4.666 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.856 -1.729 -0.020 0.00 0.00 +0.108 C ATOM 15 C LIG 1 3.327 -1.315 -1.416 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.185 -1.060 -2.303 0.00 0.00 -0.270 NA ATOM 17 C LIG 1 1.358 0.021 -1.753 0.00 0.00 +0.094 C ATOM 18 C LIG 1 0.822 -0.347 -0.367 0.00 0.00 +0.108 C BRANCH 16 19 ATOM 19 C LIG 1 2.647 -0.718 -3.648 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.498 -0.500 -4.572 0.00 0.00 +0.019 C ENDBRANCH 16 19 ENDBRANCH 4 13 BRANCH 7 21 ATOM 21 C LIG 1 -2.184 -1.386 3.464 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -2.975 -2.640 3.695 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -2.049 -2.543 2.518 0.00 0.00 +0.025 C ENDBRANCH 7 21 BRANCH 9 24 ATOM 24 C LIG 1 -0.214 -1.823 7.702 0.00 0.00 +0.392 C ATOM 25 O LIG 1 -0.531 -1.437 8.862 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 0.093 -2.975 7.287 0.00 0.00 -0.240 OA ENDBRANCH 9 24 TORSDOF 4 ENDMDL MODEL 420 REMARK Name = DCSD000447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.632 -0.400 4.124 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.819 -0.441 2.745 0.00 0.00 +0.153 A ATOM 3 F LIG 1 4.043 -0.237 2.236 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.465 -0.908 2.449 0.00 0.00 +0.034 A ATOM 6 C LIG 1 0.255 -0.870 3.839 0.00 0.00 +0.064 A ATOM 7 N LIG 1 -1.044 -1.089 4.387 0.00 0.00 -0.328 N ATOM 8 C LIG 1 -1.270 -1.032 5.654 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -0.203 -0.730 6.649 0.00 0.00 +0.136 C ATOM 10 C LIG 1 1.192 -0.570 6.128 0.00 0.00 +0.205 C ATOM 11 O LIG 1 2.155 -0.406 6.869 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.356 -0.612 4.666 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.856 -1.729 -0.020 0.00 0.00 +0.108 C ATOM 15 C LIG 1 3.327 -1.315 -1.416 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.185 -1.060 -2.303 0.00 0.00 -0.270 NA ATOM 17 C LIG 1 1.358 0.021 -1.753 0.00 0.00 +0.094 C ATOM 18 C LIG 1 0.822 -0.347 -0.367 0.00 0.00 +0.108 C BRANCH 16 19 ATOM 19 C LIG 1 2.647 -0.718 -3.648 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.498 -0.500 -4.572 0.00 0.00 +0.019 C ENDBRANCH 16 19 ENDBRANCH 4 13 BRANCH 7 21 ATOM 21 C LIG 1 -2.184 -1.386 3.464 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -2.975 -2.640 3.695 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -2.049 -2.543 2.518 0.00 0.00 +0.025 C ENDBRANCH 7 21 BRANCH 9 24 ATOM 24 C LIG 1 -0.214 -1.823 7.702 0.00 0.00 +0.392 C ATOM 25 O LIG 1 -0.531 -1.437 8.862 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 0.093 -2.975 7.287 0.00 0.00 -0.240 OA ENDBRANCH 9 24 TORSDOF 4 ENDMDL MODEL 421 REMARK Name = DCSD000448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.338 4.214 4.515 0.00 0.00 +0.174 C ATOM 2 O LIG 1 -3.930 5.291 4.479 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.060 2.155 5.908 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.905 3.108 5.341 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -5.283 3.028 5.545 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -5.815 1.994 6.316 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -4.969 1.042 6.884 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -3.591 1.122 6.680 0.00 0.00 -0.004 A BRANCH 7 9 ATOM 9 C LIG 1 -5.537 -0.064 7.708 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -5.882 -1.294 6.872 0.00 0.00 +0.005 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -2.049 3.987 3.723 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -1.633 5.296 3.043 0.00 0.00 +0.010 C BRANCH 11 13 ATOM 13 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.080 C BRANCH 13 14 ATOM 14 N LIG 1 -1.087 2.611 1.893 0.00 0.00 -0.272 NA ATOM 15 C LIG 1 -0.105 1.817 2.645 0.00 0.00 +0.072 C ATOM 16 C LIG 1 1.166 1.592 1.825 0.00 0.00 +0.017 C ATOM 17 C LIG 1 0.853 0.942 0.482 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.226 1.729 -0.252 0.00 0.00 +0.017 C ATOM 19 C LIG 1 -1.454 1.949 0.634 0.00 0.00 +0.072 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 422 REMARK Name = DCSD000449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.870 -1.481 -1.129 0.00 0.00 +0.169 C ATOM 2 O LIG 1 5.377 -1.730 0.188 0.00 0.00 -0.345 OA ATOM 3 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.163 C ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 4.891 2.276 -1.014 0.00 0.00 -0.000 A ATOM 5 C LIG 1 5.162 0.939 -0.723 0.00 0.00 -0.001 A ATOM 6 C LIG 1 4.557 -0.074 -1.468 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.681 0.250 -2.504 0.00 0.00 +0.056 A ATOM 8 CL LIG 1 2.912 -0.973 -3.448 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 3.410 1.587 -2.795 0.00 0.00 +0.011 A ATOM 10 C LIG 1 4.014 2.600 -2.050 0.00 0.00 +0.001 A ENDBRANCH 1 6 BRANCH 3 11 ATOM 11 C LIG 1 3.916 -3.725 -0.169 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.850 -4.285 -0.873 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.702 -5.671 -0.928 0.00 0.00 +0.029 A ATOM 14 C LIG 1 3.620 -6.497 -0.278 0.00 0.00 +0.140 A ATOM 15 F LIG 1 3.478 -7.828 -0.330 0.00 0.00 -0.204 F ATOM 16 C LIG 1 4.686 -5.936 0.426 0.00 0.00 +0.029 A ATOM 17 C LIG 1 4.834 -4.551 0.480 0.00 0.00 +0.000 A ENDBRANCH 3 11 BRANCH 3 18 ATOM 18 C LIG 1 2.985 -1.536 0.617 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 N LIG 1 2.889 -1.952 2.022 0.00 0.00 -0.227 N ATOM 20 N LIG 1 3.914 -1.911 3.029 0.00 0.00 -0.145 N ATOM 21 H LIG 1 4.849 -1.570 2.845 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 3.388 -2.397 4.205 0.00 0.00 +0.221 A ATOM 23 N LIG 1 2.110 -2.748 4.041 0.00 0.00 -0.201 NA ATOM 24 C LIG 1 1.815 -2.472 2.703 0.00 0.00 +0.197 A ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 423 REMARK Name = DCSD000450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.268 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.331 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.096 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.222 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.269 NA ATOM 53 C LIG 1 -5.795 2.888 0.479 0.00 0.00 +0.090 C ATOM 54 C LIG 1 -5.260 2.517 2.792 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.216 OA ATOM 56 H LIG 1 -1.602 2.578 1.283 0.00 0.00 +0.000 HD ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 12 ENDMDL MODEL 424 REMARK Name = DCSD000451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.060 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.328 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.278 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.330 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 -0.226 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.067 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.049 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.106 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.239 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.268 NA ATOM 53 C LIG 1 -5.465 3.172 0.289 0.00 0.00 -0.152 C ATOM 54 C LIG 1 -5.627 2.348 2.540 0.00 0.00 -0.524 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.446 OA BRANCH 55 56 ATOM 56 C LIG 1 -1.853 2.977 3.417 0.00 0.00 +0.317 C ATOM 57 O LIG 1 -2.402 2.566 4.431 0.00 0.00 -0.250 OA BRANCH 56 58 ATOM 58 C LIG 1 -0.947 4.184 3.346 0.00 0.00 +0.282 C ATOM 59 C LIG 1 0.452 3.821 2.881 0.00 0.00 +0.012 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 14 ENDMDL MODEL 425 REMARK Name = DCSD000452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 6 23 ATOM 23 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 24 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 23 BRANCH 5 25 ATOM 25 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 26 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.328 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.278 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.330 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.049 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.106 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.239 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.268 NA ATOM 53 C LIG 1 -5.465 3.172 0.289 0.00 0.00 +0.090 C ATOM 54 C LIG 1 -5.627 2.348 2.540 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.446 OA BRANCH 55 56 ATOM 56 C LIG 1 -1.853 2.977 3.418 0.00 0.00 +0.318 C ATOM 57 O LIG 1 -2.402 2.565 4.430 0.00 0.00 -0.250 OA BRANCH 56 58 ATOM 58 C LIG 1 -0.954 4.192 3.343 0.00 0.00 +0.121 C BRANCH 58 59 ATOM 59 C LIG 1 0.429 3.870 2.779 0.00 0.00 +0.121 C BRANCH 59 60 ATOM 60 C LIG 1 1.315 5.092 2.666 0.00 0.00 +0.318 C ATOM 61 O LIG 1 1.000 6.227 2.997 0.00 0.00 -0.250 OA BRANCH 60 62 ATOM 62 O LIG 1 2.520 4.715 2.145 0.00 0.00 -0.449 OA BRANCH 62 63 ATOM 63 C LIG 1 3.478 5.767 1.984 0.00 0.00 +0.209 C ATOM 64 C LIG 1 4.750 5.191 1.401 0.00 0.00 +0.051 C ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 18 ENDMDL MODEL 426 REMARK Name = DCSD000453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.491 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.027 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 -0.456 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.174 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.268 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.331 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.096 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.222 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.269 NA ATOM 53 C LIG 1 -5.795 2.888 0.479 0.00 0.00 +0.090 C ATOM 54 C LIG 1 -5.260 2.517 2.792 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.216 OA ATOM 56 H LIG 1 -1.602 2.578 1.283 0.00 0.00 +0.000 HD ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 12 ENDMDL MODEL 427 REMARK Name = DCSD000455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.979 2.851 -2.073 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.234 2.486 -1.182 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.053 1.199 -1.818 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.905 -0.218 -1.151 0.00 0.00 +0.010 C ATOM 5 C LIG 1 0.741 -0.313 0.484 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -0.125 -1.466 1.016 0.00 0.00 -0.030 A ATOM 7 C LIG 1 -1.022 -2.187 0.247 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -1.089 -1.833 -1.113 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.723 -3.229 0.962 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.693 -3.658 2.205 0.00 0.00 +0.195 A ATOM 11 O LIG 1 -2.772 -3.968 2.752 0.00 0.00 -0.287 OA ATOM 12 C LIG 1 -0.733 -2.818 2.880 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -0.087 -1.924 2.393 0.00 0.00 -0.002 A ATOM 14 C LIG 1 0.122 0.950 0.875 0.00 0.00 -0.000 C ATOM 15 C LIG 1 -0.251 -0.944 -1.709 0.00 0.00 +0.001 C ATOM 16 C LIG 1 2.436 1.711 -1.730 0.00 0.00 -0.002 C ATOM 17 C LIG 1 2.598 3.025 -1.434 0.00 0.00 +0.033 C ATOM 18 C LIG 1 1.319 3.579 -1.190 0.00 0.00 +0.152 C ATOM 19 O LIG 1 1.180 4.672 -0.595 0.00 0.00 -0.223 OA ATOM 20 C LIG 1 -0.113 2.086 0.179 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 428 REMARK Name = DCSD000456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 -3.085 -0.337 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -2.012 -1.642 -0.881 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -2.326 -0.562 0.318 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -1.166 0.370 0.829 0.00 0.00 +0.010 C ATOM 5 C LIG 1 -0.047 0.910 -0.250 0.00 0.00 +0.032 C ATOM 6 C LIG 1 1.378 1.114 0.290 0.00 0.00 -0.030 A ATOM 7 C LIG 1 1.850 0.567 1.470 0.00 0.00 -0.023 A ATOM 8 C LIG 1 0.922 -0.189 2.211 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.223 0.899 1.778 0.00 0.00 +0.037 A ATOM 10 C LIG 1 4.139 1.627 1.178 0.00 0.00 +0.195 A ATOM 11 O LIG 1 5.315 1.208 1.165 0.00 0.00 -0.287 OA ATOM 12 C LIG 1 3.514 2.119 -0.025 0.00 0.00 +0.042 A ATOM 13 C LIG 1 2.382 1.913 -0.388 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -0.004 -0.109 -1.295 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.396 -0.288 1.902 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -3.412 0.214 -0.306 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -3.925 -0.288 -1.453 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -3.203 -1.464 -1.852 0.00 0.00 +0.149 C ATOM 19 O LIG 1 -3.505 -2.136 -2.821 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -0.796 -1.179 -1.536 0.00 0.00 +0.007 C ENDROOT TORSDOF 0 ENDMDL MODEL 429 REMARK Name = DCSD000457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.036 -1.170 -1.482 0.00 0.00 +0.258 A ATOM 2 C LIG 1 -1.150 -2.422 -2.111 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.093 -2.657 -3.116 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.185 -3.913 -3.726 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.302 -4.917 -3.292 0.00 0.00 +0.083 A ATOM 6 N LIG 1 -0.392 -4.695 -2.325 0.00 0.00 -0.245 NA ATOM 7 C LIG 1 -1.389 -6.169 -3.895 0.00 0.00 -0.220 A ATOM 8 C LIG 1 -2.320 -6.435 -4.902 0.00 0.00 +0.433 A ATOM 9 C LIG 1 -3.189 -5.437 -5.325 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -3.123 -4.177 -4.739 0.00 0.00 -0.203 A ATOM 11 C LIG 1 -0.308 -3.484 -1.741 0.00 0.00 +0.084 A ATOM 12 C LIG 1 0.633 -3.256 -0.741 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.750 -2.013 -0.114 0.00 0.00 +0.091 A ATOM 14 C LIG 1 -0.086 -0.968 -0.484 0.00 0.00 +0.018 A ENDROOT BRANCH 3 15 ATOM 15 N LIG 1 -2.964 -1.611 -3.524 0.00 0.00 -0.128 N ATOM 16 H LIG 1 -3.660 -1.808 -4.207 0.00 0.00 +0.048 HD ATOM 17 H LIG 1 -2.916 -0.738 -3.049 0.00 0.00 -0.211 HD ENDBRANCH 3 15 BRANCH 13 18 ATOM 18 N LIG 1 1.716 -1.821 0.896 0.00 0.00 -0.128 N ATOM 19 H LIG 1 2.343 -2.567 1.119 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 1.822 -0.914 1.304 0.00 0.00 +0.000 HD ENDBRANCH 13 18 BRANCH 9 21 ATOM 21 O LIG 1 -4.097 -5.691 -6.305 0.00 0.00 -0.475 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.741 -6.665 -7.286 0.00 0.00 +0.205 C ATOM 23 C LIG 1 -4.426 -6.323 -8.592 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 9 21 TORSDOF 4 ENDMDL MODEL 430 REMARK Name = DCSD000458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.321 0.876 1.060 0.00 0.00 +0.124 C ATOM 8 S LIG 1 2.687 2.331 1.805 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 2.878 0.537 -0.153 0.00 0.00 -0.120 N ATOM 10 H LIG 1 3.540 1.152 -0.614 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.664 -0.334 -0.628 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.046 C ATOM 13 C LIG 1 0.394 -1.300 5.896 0.00 0.00 +0.007 C ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 431 REMARK Name = DCSD000459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.350 2.457 -2.095 0.00 0.00 +0.042 NA ATOM 3 H LIG 1 2.183 3.078 -1.305 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.278 2.058 -1.959 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 5 C LIG 1 1.062 -0.268 -0.001 0.00 0.00 +0.037 C ATOM 6 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.170 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 432 REMARK Name = DCSD000460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.979 -3.598 -3.273 0.00 0.00 +0.061 A ATOM 2 S LIG 1 5.478 -3.879 -2.488 0.00 0.00 -0.048 S ATOM 3 C LIG 1 5.274 -2.410 -1.625 0.00 0.00 +0.201 A ATOM 4 N LIG 1 4.178 -1.730 -1.877 0.00 0.00 -0.218 NA ATOM 5 C LIG 1 3.437 -2.413 -2.823 0.00 0.00 +0.135 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 6.229 -2.022 -0.738 0.00 0.00 -0.100 N ATOM 7 H LIG 1 7.092 -2.560 -0.606 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 6.167 -1.129 -0.237 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.146 -1.866 -3.297 0.00 0.00 +0.288 C ATOM 10 O LIG 1 1.458 -2.414 -4.146 0.00 0.00 -0.278 OA BRANCH 9 11 ATOM 11 C LIG 1 1.628 -0.571 -2.757 0.00 0.00 +0.382 C ATOM 12 O LIG 1 1.433 0.386 -3.481 0.00 0.00 -0.241 OA BRANCH 11 13 ATOM 13 O LIG 1 1.431 -0.717 -1.433 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 0.908 0.437 -0.769 0.00 0.00 +0.209 C ATOM 15 C LIG 1 0.741 0.124 0.703 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 433 REMARK Name = DCSD000461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.791 -1.695 4.842 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.748 -1.716 6.236 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.669 -1.143 6.910 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.633 -0.549 6.189 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.676 -0.527 4.795 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.624 -1.165 8.356 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.020 -2.233 9.019 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.977 -2.254 10.413 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.539 -1.207 11.144 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.143 -0.140 10.480 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.186 -0.118 9.086 0.00 0.00 +0.000 A ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 434 REMARK Name = DCSD000462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.168 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 6.116 -3.377 0.204 0.00 0.00 +0.209 C ATOM 11 C LIG 1 6.998 -3.898 1.319 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 435 REMARK Name = DCSD000463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 -0.135 -3.527 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.215 -1.121 -3.138 0.00 0.00 -0.003 C ATOM 3 C LIG 1 1.447 -1.404 -1.836 0.00 0.00 -0.005 C ATOM 4 C LIG 1 0.659 -0.691 -0.845 0.00 0.00 +0.077 C ATOM 5 N LIG 1 0.802 -0.869 0.508 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -0.085 -0.026 0.964 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -0.367 0.271 2.424 0.00 0.00 +0.138 C ATOM 8 O LIG 1 -1.487 1.147 2.592 0.00 0.00 -0.352 OA ATOM 9 C LIG 1 -1.558 2.231 1.660 0.00 0.00 +0.147 C ATOM 10 C LIG 1 -1.846 1.702 0.258 0.00 0.00 +0.060 C ATOM 11 C LIG 1 -0.821 0.700 -0.088 0.00 0.00 -0.002 C ATOM 12 C LIG 1 -0.267 0.221 -1.205 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -0.511 0.518 -2.594 0.00 0.00 +0.001 C ENDROOT BRANCH 3 14 ATOM 14 C LIG 1 2.465 -2.403 -1.384 0.00 0.00 +0.028 C ATOM 15 C LIG 1 1.840 -3.777 -1.272 0.00 0.00 +0.005 C ENDBRANCH 3 14 BRANCH 7 16 ATOM 16 C LIG 1 0.874 0.890 3.072 0.00 0.00 +0.034 C ATOM 17 C LIG 1 0.642 1.200 4.513 0.00 0.00 +0.003 C ENDBRANCH 7 16 BRANCH 7 18 ATOM 18 C LIG 1 -0.729 -1.032 3.139 0.00 0.00 +0.147 C BRANCH 18 19 ATOM 19 C LIG 1 -1.587 -1.995 2.324 0.00 0.00 +0.368 C ATOM 20 O LIG 1 -1.029 -3.110 2.106 0.00 0.00 -0.245 OA ATOM 21 O LIG 1 -2.726 -1.587 1.966 0.00 0.00 -0.245 OA ENDBRANCH 18 19 ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 436 REMARK Name = DCSD000464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ALA A 1 -1.829 0.102 4.672 0.00 0.00 -0.159 N ATOM 2 H ALA A 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 1 -3.080 0.698 5.079 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -2.841 2.120 5.565 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -3.810 -0.200 6.092 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 -3.513 -1.427 6.013 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -4.614 0.375 6.878 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 437 REMARK Name = DCSD000465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.048 -2.797 1.496 0.00 0.00 +0.104 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.395 -2.086 2.255 0.00 0.00 +0.055 A ATOM 3 S LIG 1 -4.713 -2.759 3.120 0.00 0.00 -0.029 S ATOM 4 C LIG 1 -3.814 -4.208 3.314 0.00 0.00 +0.273 A ATOM 5 N LIG 1 -2.611 -4.226 2.784 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -2.373 -3.009 2.176 0.00 0.00 +0.080 A BRANCH 4 7 ATOM 7 N LIG 1 -4.467 -5.211 4.019 0.00 0.00 -0.033 N ATOM 8 H LIG 1 -5.442 -5.045 4.339 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -3.977 -6.509 4.334 0.00 0.00 +0.541 C BRANCH 9 10 ATOM 10 N LIG 1 -2.731 -6.962 3.910 0.00 0.00 +0.136 N ATOM 11 H LIG 1 -2.096 -6.340 3.414 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.376 -7.884 4.142 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 N LIG 1 -4.784 -7.389 5.057 0.00 0.00 +0.136 N ATOM 14 H LIG 1 -5.703 -7.109 5.389 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -4.474 -8.334 5.269 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 4 7 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 S LIG 1 0.284 -2.492 2.679 0.00 0.00 -0.133 S BRANCH 16 17 ATOM 17 C LIG 1 1.648 -2.298 1.491 0.00 0.00 +0.071 C BRANCH 17 18 ATOM 18 C LIG 1 2.192 -3.640 1.010 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 C LIG 1 2.734 -4.483 2.141 0.00 0.00 +0.420 C ATOM 20 N LIG 1 3.953 -4.333 2.540 0.00 0.00 +0.194 NA ATOM 21 H LIG 1 4.153 -4.979 3.309 0.00 0.00 +0.000 HD BRANCH 19 22 ATOM 22 N LIG 1 1.815 -5.421 2.706 0.00 0.00 +0.143 N ATOM 23 H LIG 1 0.868 -5.449 2.304 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 S LIG 1 2.048 -6.358 4.120 0.00 0.00 +0.246 S ATOM 25 O LIG 1 3.453 -6.692 4.252 0.00 0.00 -0.112 OA ATOM 26 O LIG 1 1.038 -7.399 4.141 0.00 0.00 -0.112 OA BRANCH 24 27 ATOM 27 N LIG 1 1.646 -5.202 5.311 0.00 0.00 +0.079 NA ATOM 28 H LIG 1 2.302 -4.426 5.461 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 0.659 -4.931 5.397 0.00 0.00 +0.000 HD ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 11 ENDMDL MODEL 438 REMARK Name = DCSD000466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.905 -3.218 -0.586 0.00 0.00 +0.031 A ATOM 2 C LIG 1 4.779 -2.525 -1.790 0.00 0.00 +0.026 A ATOM 3 C LIG 1 3.676 -1.698 -2.007 0.00 0.00 +0.108 A ATOM 4 C LIG 1 2.699 -1.566 -1.021 0.00 0.00 +0.174 A ATOM 5 C LIG 1 2.825 -2.260 0.183 0.00 0.00 +0.039 A ATOM 6 C LIG 1 3.927 -3.086 0.400 0.00 0.00 +0.010 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.564 -1.011 -3.218 0.00 0.00 -0.174 N ATOM 8 H LIG 1 2.733 -0.419 -3.323 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.444 -1.030 -4.307 0.00 0.00 +0.276 C ATOM 10 O LIG 1 5.495 -1.656 -4.404 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 3.969 -0.147 -5.441 0.00 0.00 +0.229 C BRANCH 11 12 ATOM 12 O LIG 1 4.907 -0.214 -6.495 0.00 0.00 -0.342 OA ATOM 13 C LIG 1 4.521 0.598 -7.600 0.00 0.00 +0.175 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 N LIG 1 1.560 -0.725 -1.223 0.00 0.00 -0.068 N ATOM 15 H LIG 1 1.219 -0.641 -2.180 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 0.851 -0.039 -0.223 0.00 0.00 +0.459 C ATOM 17 N LIG 1 -0.513 0.288 -0.375 0.00 0.00 +0.040 N ATOM 18 H LIG 1 -0.975 0.743 0.410 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.375 0.005 -1.493 0.00 0.00 +0.505 C ATOM 20 O LIG 1 -1.016 -0.585 -2.503 0.00 0.00 -0.206 OA BRANCH 16 21 ATOM 21 N LIG 1 1.529 0.391 0.940 0.00 0.00 +0.040 N ATOM 22 H LIG 1 2.522 0.161 0.966 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 1.040 1.104 2.096 0.00 0.00 +0.505 C ATOM 24 O LIG 1 -0.134 1.438 2.185 0.00 0.00 -0.206 OA BRANCH 23 25 ATOM 25 O LIG 1 1.998 1.344 3.034 0.00 0.00 -0.417 OA ATOM 26 C LIG 1 1.563 2.044 4.205 0.00 0.00 +0.259 C ENDBRANCH 23 25 ENDBRANCH 16 21 BRANCH 19 27 ATOM 27 O LIG 1 -2.629 0.488 -1.259 0.00 0.00 -0.417 OA ATOM 28 C LIG 1 -3.581 0.271 -2.305 0.00 0.00 +0.259 C ENDBRANCH 19 27 ENDBRANCH 14 16 ENDBRANCH 4 14 BRANCH 1 29 ATOM 29 S LIG 1 6.313 -4.274 -0.307 0.00 0.00 -0.087 S BRANCH 29 33 ATOM 30 C LIG 1 9.759 -1.285 -0.675 0.00 0.00 +0.000 A ATOM 31 C LIG 1 9.688 -2.377 -1.539 0.00 0.00 +0.001 A ATOM 32 C LIG 1 8.638 -3.288 -1.427 0.00 0.00 +0.006 A ATOM 33 C LIG 1 7.658 -3.107 -0.451 0.00 0.00 +0.029 A ATOM 34 C LIG 1 7.729 -2.014 0.413 0.00 0.00 +0.006 A ATOM 35 C LIG 1 8.779 -1.103 0.301 0.00 0.00 +0.001 A ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 10 ENDMDL MODEL 439 REMARK Name = DCSD000467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.660 4.321 5.418 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -3.463 5.147 4.630 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -3.100 5.418 3.311 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -1.936 4.864 2.779 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -1.133 4.039 3.567 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -1.496 3.767 4.886 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.958 6.302 2.469 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -4.429 5.669 1.355 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -3.312 7.415 2.012 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -5.063 6.772 3.119 0.00 0.00 -0.166 F ENDBRANCH 3 7 BRANCH 5 11 ATOM 11 C LIG 1 0.127 3.438 2.992 0.00 0.00 +0.044 C BRANCH 11 12 ATOM 12 C LIG 1 -0.093 2.067 2.326 0.00 0.00 +0.077 C ATOM 13 C LIG 1 -1.065 2.138 1.148 0.00 0.00 +0.019 C BRANCH 12 14 ATOM 14 N LIG 1 1.189 1.550 1.836 0.00 0.00 -0.219 NA ATOM 15 H LIG 1 1.006 0.807 1.167 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 1.985 1.032 2.936 0.00 0.00 +0.089 C ATOM 17 C LIG 1 3.291 0.501 2.450 0.00 0.00 +0.020 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 5 ENDMDL MODEL 440 REMARK Name = DCSD000468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.478 -0.578 0.044 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -3.228 -1.781 -0.615 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -2.144 -2.572 -0.236 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.309 -2.159 0.802 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.558 -0.956 1.461 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -2.643 -0.165 1.082 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.099 -2.212 -1.698 0.00 0.00 +0.196 C ATOM 8 O LIG 1 -4.715 -3.285 -1.615 0.00 0.00 -0.287 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.293 -1.404 -2.939 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.503 -1.466 -3.630 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.684 -0.711 -4.788 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -4.655 0.106 -5.257 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 -4.880 1.038 -6.686 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -3.445 0.168 -4.566 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -3.264 -0.587 -3.408 0.00 0.00 +0.004 A ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 O LIG 1 -0.738 -0.550 2.482 0.00 0.00 -0.472 OA BRANCH 16 17 ATOM 17 C LIG 1 0.382 0.249 2.125 0.00 0.00 +0.221 C ATOM 18 C LIG 1 1.268 -0.563 1.182 0.00 0.00 +0.055 C ATOM 19 C LIG 1 1.133 0.608 3.403 0.00 0.00 +0.055 C BRANCH 17 20 ATOM 20 C LIG 1 -0.089 1.534 1.449 0.00 0.00 +0.353 C ATOM 21 O LIG 1 0.242 1.875 0.320 0.00 0.00 -0.246 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.890 2.253 2.289 0.00 0.00 -0.450 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.363 3.502 1.775 0.00 0.00 +0.169 C ATOM 24 C LIG 1 -0.355 4.593 2.106 0.00 0.00 +0.047 C ATOM 25 C LIG 1 -2.733 3.800 2.364 0.00 0.00 +0.047 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 441 REMARK Name = DCSD000469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.218 -4.155 -6.316 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -1.312 -3.326 -6.559 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.637 -2.965 -7.866 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -0.866 -3.432 -8.931 0.00 0.00 +0.139 A ATOM 5 C LIG 1 0.229 -4.262 -8.688 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.553 -4.623 -7.380 0.00 0.00 +0.041 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.108 -4.521 -4.999 0.00 0.00 -0.409 OA BRANCH 7 11 ATOM 8 C LIG 1 3.128 -1.199 -3.387 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.274 -2.289 -3.606 0.00 0.00 +0.122 A ATOM 10 N LIG 1 1.535 -2.659 -4.703 0.00 0.00 -0.174 NA ATOM 11 C LIG 1 0.939 -3.764 -4.308 0.00 0.00 +0.402 A ATOM 12 O LIG 1 1.220 -4.163 -3.036 0.00 0.00 -0.408 OA ATOM 13 C LIG 1 2.084 -3.208 -2.583 0.00 0.00 +0.169 A ATOM 14 C LIG 1 2.684 -3.135 -1.332 0.00 0.00 +0.051 A ATOM 15 C LIG 1 3.533 -2.042 -1.131 0.00 0.00 +0.061 A ATOM 16 CL LIG 1 4.325 -1.862 0.391 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 3.753 -1.092 -2.136 0.00 0.00 +0.013 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 18 ATOM 18 O LIG 1 -1.183 -3.080 -10.207 0.00 0.00 -0.468 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.193 -2.369 -10.949 0.00 0.00 +0.268 C ATOM 20 C LIG 1 -0.759 -1.007 -11.301 0.00 0.00 +0.060 C BRANCH 19 21 ATOM 21 C LIG 1 0.200 -3.245 -12.146 0.00 0.00 +0.404 C ATOM 22 O LIG 1 1.408 -3.621 -12.144 0.00 0.00 -0.242 OA ATOM 23 O LIG 1 -0.708 -3.483 -12.990 0.00 0.00 -0.242 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 5 ENDMDL MODEL 442 REMARK Name = DCSD000470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.164 C BRANCH 7 11 ATOM 8 C LIG 1 3.895 2.162 -2.919 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.740 1.479 -3.300 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.565 1.633 -2.565 0.00 0.00 -0.002 A ATOM 11 C LIG 1 1.544 2.469 -1.449 0.00 0.00 +0.009 A ATOM 12 C LIG 1 2.699 3.151 -1.068 0.00 0.00 -0.002 A ATOM 13 C LIG 1 3.875 2.998 -1.803 0.00 0.00 -0.000 A ENDBRANCH 7 11 BRANCH 7 14 ATOM 14 C LIG 1 -0.201 4.110 -0.631 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.247 4.969 0.372 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -0.159 6.304 0.379 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -1.011 6.779 -0.618 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.458 5.920 -1.621 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.053 4.585 -1.628 0.00 0.00 -0.002 A ENDBRANCH 7 14 BRANCH 7 20 ATOM 20 O LIG 1 -0.816 1.885 -1.263 0.00 0.00 -0.217 OA ATOM 21 H LIG 1 -1.594 2.031 -0.711 0.00 0.00 +0.000 HD ENDBRANCH 7 20 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -1.731 -0.864 4.648 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 -2.656 -1.719 3.774 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -4.014 -2.003 4.435 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 C LIG 1 -4.851 -0.766 4.670 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -5.183 0.064 3.600 0.00 0.00 -0.002 A ATOM 28 C LIG 1 -5.955 1.206 3.816 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -6.394 1.517 5.103 0.00 0.00 -0.013 A ATOM 30 C LIG 1 -6.062 0.687 6.173 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -5.290 -0.455 5.957 0.00 0.00 -0.002 A BRANCH 29 32 ATOM 32 C LIG 1 -7.221 2.736 5.335 0.00 0.00 +0.113 C ATOM 33 C LIG 1 -7.445 3.667 4.106 0.00 0.00 +0.016 C ATOM 34 C LIG 1 -8.630 2.353 5.857 0.00 0.00 +0.016 C BRANCH 32 35 ATOM 35 C LIG 1 -6.473 3.686 6.339 0.00 0.00 +0.367 C ATOM 36 O LIG 1 -5.697 4.529 5.800 0.00 0.00 -0.245 OA ATOM 37 O LIG 1 -6.698 3.498 7.569 0.00 0.00 -0.245 OA ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 O LIG 1 -4.763 -2.888 3.599 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 -4.208 -3.670 3.464 0.00 0.00 +0.000 HD ENDBRANCH 25 38 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12 ENDMDL MODEL 443 REMARK Name = DCSD000471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.883 0.439 1.843 0.00 0.00 +0.005 C ATOM 2 C LIG 1 2.081 0.394 0.491 0.00 0.00 +0.029 C ATOM 3 C LIG 1 2.429 -1.038 -0.289 0.00 0.00 +0.117 C ATOM 4 N LIG 1 2.319 -1.002 -1.792 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 2.847 0.073 -2.414 0.00 0.00 +0.264 C ATOM 6 O LIG 1 3.207 0.152 -3.581 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 2.905 1.242 -1.579 0.00 0.00 +0.055 C ATOM 8 C LIG 1 1.454 -1.994 0.234 0.00 0.00 +0.016 C ATOM 9 C LIG 1 0.358 -1.814 1.011 0.00 0.00 -0.003 C ATOM 10 C LIG 1 -0.229 -0.596 1.582 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -1.799 -0.658 1.491 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -2.523 -0.284 0.059 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -3.640 0.670 0.496 0.00 0.00 +0.078 C ATOM 14 C LIG 1 -3.493 1.024 1.859 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -1.528 0.448 -0.716 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -0.271 0.843 -0.404 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -3.076 -1.551 -0.630 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -2.450 0.328 2.373 0.00 0.00 -0.004 C ATOM 19 C LIG 1 0.531 0.630 0.807 0.00 0.00 +0.014 C ATOM 20 C LIG 1 2.597 1.409 -0.439 0.00 0.00 -0.021 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -4.604 1.285 -0.402 0.00 0.00 +0.241 C ATOM 22 O LIG 1 -4.680 0.928 -1.586 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 -5.333 2.224 0.218 0.00 0.00 -0.209 NA BRANCH 23 24 ATOM 24 C LIG 1 -6.319 2.877 -0.632 0.00 0.00 +0.079 C ATOM 25 C LIG 1 -5.567 3.557 -1.799 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -7.290 1.794 -1.156 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -7.069 3.922 0.227 0.00 0.00 +0.022 C ENDBRANCH 23 24 ENDBRANCH 13 21 TORSDOF 2 ENDMDL MODEL 444 REMARK Name = DCSD000472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 0.557 3.912 0.00 0.00 +0.036 A ATOM 2 C LIG 1 1.455 0.516 2.532 0.00 0.00 +0.156 A ATOM 3 F LIG 1 1.355 1.645 1.817 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.840 -1.867 2.664 0.00 0.00 +0.171 A ATOM 6 F LIG 1 2.112 -2.996 1.991 0.00 0.00 -0.201 F ATOM 7 C LIG 1 1.659 -1.847 4.058 0.00 0.00 +0.092 A ATOM 8 N LIG 1 1.766 -3.045 4.825 0.00 0.00 -0.321 N ATOM 9 C LIG 1 1.577 -3.060 6.100 0.00 0.00 +0.086 C ATOM 10 C LIG 1 1.231 -1.836 6.877 0.00 0.00 +0.136 C ATOM 11 C LIG 1 1.185 -0.541 6.126 0.00 0.00 +0.205 C ATOM 12 O LIG 1 0.995 0.535 6.684 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 1.374 -0.619 4.669 0.00 0.00 +0.059 A ENDROOT BRANCH 4 14 ATOM 14 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.301 N ATOM 15 C LIG 1 2.467 0.431 -0.174 0.00 0.00 +0.108 C ATOM 16 C LIG 1 3.049 0.023 -1.530 0.00 0.00 +0.094 C ATOM 17 N LIG 1 2.060 -0.710 -2.330 0.00 0.00 -0.269 NA ATOM 18 C LIG 1 2.609 -1.047 -3.643 0.00 0.00 +0.090 C ATOM 19 C LIG 1 1.644 -1.925 -1.619 0.00 0.00 +0.094 C ATOM 20 C LIG 1 1.015 -1.582 -0.266 0.00 0.00 +0.108 C ENDBRANCH 4 14 BRANCH 10 21 ATOM 21 C LIG 1 -0.111 -2.067 7.548 0.00 0.00 +0.392 C ATOM 22 O LIG 1 -0.073 -2.095 8.810 0.00 0.00 -0.240 OA ATOM 23 O LIG 1 -1.090 -2.200 6.764 0.00 0.00 -0.240 OA ENDBRANCH 10 21 BRANCH 8 24 ATOM 24 C LIG 1 2.102 -4.329 4.149 0.00 0.00 +0.144 C BRANCH 24 25 ATOM 25 C LIG 1 0.850 -4.906 3.526 0.00 0.00 +0.218 C ATOM 26 F LIG 1 -0.074 -5.132 4.500 0.00 0.00 -0.232 F ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 4 ENDMDL MODEL 445 REMARK Name = DCSD000474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.061 A ATOM 4 CL LIG 1 4.140 -2.378 2.931 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.569 0.221 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.027 -2.217 -0.139 0.00 0.00 +0.174 C ATOM 10 O LIG 1 5.204 -1.869 -0.041 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 3.705 -3.329 -1.091 0.00 0.00 +0.077 C ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 446 REMARK Name = DCSD000475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 0.612 1.701 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -0.917 -0.763 1.230 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -0.015 -0.668 0.038 0.00 0.00 +0.102 C ATOM 4 N LIG 1 0.518 -1.645 -0.637 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.247 -0.982 -1.616 0.00 0.00 +0.246 C ATOM 6 N LIG 1 1.214 0.324 -1.609 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 0.402 0.604 -0.548 0.00 0.00 +0.102 C ATOM 8 C LIG 1 -0.019 1.755 -0.025 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.894 1.759 1.129 0.00 0.00 +0.005 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.954 -1.712 -2.528 0.00 0.00 -0.106 N ATOM 11 H LIG 1 1.921 -2.724 -2.456 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 2.710 -1.159 -3.540 0.00 0.00 +0.428 C ATOM 13 O LIG 1 2.854 0.039 -3.763 0.00 0.00 -0.224 OA BRANCH 12 14 ATOM 14 O LIG 1 3.288 -2.157 -4.275 0.00 0.00 -0.429 OA ATOM 15 C LIG 1 4.109 -1.732 -5.369 0.00 0.00 +0.257 C ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 16 ATOM 16 C LIG 1 -2.188 0.717 2.864 0.00 0.00 +0.196 C ATOM 17 O LIG 1 -3.304 0.200 2.850 0.00 0.00 -0.287 OA BRANCH 16 19 ATOM 18 C LIG 1 -0.352 1.452 4.386 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -1.712 1.434 4.075 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -2.625 2.090 4.902 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.178 2.763 6.038 0.00 0.00 +0.030 A ATOM 22 C LIG 1 -0.818 2.781 6.349 0.00 0.00 +0.140 A ATOM 23 F LIG 1 -0.389 3.428 7.441 0.00 0.00 -0.204 F ATOM 24 C LIG 1 0.095 2.125 5.523 0.00 0.00 +0.030 A ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 447 REMARK Name = DCSD000476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.119 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.203 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.061 A ATOM 6 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.053 -2.232 -0.120 0.00 0.00 +0.391 C ATOM 9 O LIG 1 3.982 -3.472 -0.456 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.072 -1.496 -0.393 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 O LIG 1 3.881 -2.229 2.724 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.559 -2.584 2.129 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 448 REMARK Name = DCSD000477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.477 -0.211 -0.369 0.00 0.00 +0.192 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.269 0.024 -2.765 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.286 0.505 -1.456 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.039 1.635 -1.138 0.00 0.00 +0.141 A ATOM 5 F LIG 1 2.062 2.105 0.118 0.00 0.00 -0.204 F ATOM 6 C LIG 1 2.775 2.284 -2.129 0.00 0.00 +0.059 A ATOM 7 C LIG 1 2.758 1.803 -3.438 0.00 0.00 +0.142 A ATOM 8 F LIG 1 3.465 2.426 -4.390 0.00 0.00 -0.204 F ATOM 9 C LIG 1 2.005 0.673 -3.756 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 -0.208 -1.351 -0.912 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -0.691 -1.746 -0.174 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 -0.607 0.700 0.258 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -1.560 1.162 -0.764 0.00 0.00 -0.227 N ATOM 14 N LIG 1 -1.392 2.320 -1.390 0.00 0.00 -0.145 NA ATOM 15 C LIG 1 -2.504 2.279 -2.205 0.00 0.00 +0.221 C ATOM 16 N LIG 1 -3.332 1.277 -2.180 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 -2.734 0.419 -1.168 0.00 0.00 +0.197 C ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 1 18 ATOM 18 C LIG 1 1.403 -0.722 0.776 0.00 0.00 +0.166 C BRANCH 18 19 ATOM 19 N LIG 1 2.690 -1.378 0.321 0.00 0.00 -0.227 N ATOM 20 N LIG 1 3.879 -0.889 0.791 0.00 0.00 -0.145 NA ATOM 21 C LIG 1 4.746 -1.649 0.226 0.00 0.00 +0.221 A ATOM 22 N LIG 1 4.202 -2.604 -0.584 0.00 0.00 -0.201 N ATOM 23 H LIG 1 4.691 -3.309 -1.127 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 2.886 -2.411 -0.507 0.00 0.00 +0.197 A ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 449 REMARK Name = DCSD000478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.738 -1.089 4.087 0.00 0.00 -0.212 N ATOM 2 H LIG 1 0.801 -1.235 4.450 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.955 -1.031 -0.109 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.977 -1.800 0.522 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.899 -1.823 1.914 0.00 0.00 +0.095 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.077 A ATOM 7 C LIG 1 2.778 -0.310 2.045 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.855 -0.286 0.652 0.00 0.00 +0.001 A BRANCH 5 9 ATOM 9 C LIG 1 -0.145 -2.644 2.556 0.00 0.00 +0.389 C ATOM 10 O LIG 1 -1.288 -2.107 2.799 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 0.125 -3.867 2.848 0.00 0.00 -0.240 OA ENDBRANCH 5 9 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 2.719 -0.938 5.084 0.00 0.00 +0.070 A ATOM 13 C LIG 1 4.030 -1.346 4.839 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.003 -1.196 5.828 0.00 0.00 +0.073 A ATOM 15 C LIG 1 4.665 -0.637 7.060 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.353 -0.229 7.304 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.381 -0.379 6.316 0.00 0.00 +0.017 A BRANCH 14 18 ATOM 18 C LIG 1 6.405 -1.631 5.567 0.00 0.00 +0.419 C ATOM 19 F LIG 1 6.971 -0.976 4.512 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.520 -2.961 5.276 0.00 0.00 -0.166 F ATOM 21 F LIG 1 7.248 -1.424 6.621 0.00 0.00 -0.166 F ENDBRANCH 14 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 450 REMARK Name = DCSD000479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 2.466 0.393 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.794 2.476 0.362 0.00 0.00 +0.140 A ATOM 3 F LIG 1 2.460 3.633 0.469 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.490 1.280 0.225 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.805 0.057 0.119 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.628 -1.196 -0.017 0.00 0.00 +0.030 C ATOM 7 C LIG 1 1.812 -2.416 0.374 0.00 0.00 +0.027 C ATOM 8 C LIG 1 0.468 -2.442 -0.344 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -0.313 -1.192 -0.040 0.00 0.00 -0.328 N ATOM 10 C LIG 1 -1.597 -1.246 0.049 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -2.443 -0.054 0.336 0.00 0.00 +0.136 C ATOM 12 C LIG 1 -1.760 1.278 0.314 0.00 0.00 +0.205 C ATOM 13 O LIG 1 -2.377 2.337 0.350 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 0.575 -2.603 -1.861 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.394 0.041 0.121 0.00 0.00 +0.059 A ATOM 16 C LIG 1 -0.290 1.255 0.277 0.00 0.00 +0.057 A ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -3.589 -0.040 -0.659 0.00 0.00 +0.392 C ATOM 18 O LIG 1 -4.735 -0.188 -0.149 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 -3.253 0.118 -1.865 0.00 0.00 -0.240 OA ENDBRANCH 11 17 TORSDOF 1 ENDMDL MODEL 451 REMARK Name = DCSD000480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.473 0.175 -1.191 0.00 0.00 -0.444 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.541 0.992 -1.401 0.00 0.00 +0.342 C ATOM 3 O LIG 1 3.608 2.177 -1.115 0.00 0.00 -0.245 OA BRANCH 2 4 ATOM 4 C LIG 1 4.653 0.245 -2.042 0.00 0.00 +0.082 A ATOM 5 C LIG 1 5.540 0.908 -2.890 0.00 0.00 +0.047 A ATOM 6 C LIG 1 6.586 0.208 -3.491 0.00 0.00 +0.176 A ATOM 7 C LIG 1 6.745 -1.156 -3.244 0.00 0.00 +0.206 A ATOM 8 C LIG 1 5.857 -1.819 -2.397 0.00 0.00 +0.176 A ATOM 9 C LIG 1 4.811 -1.119 -1.796 0.00 0.00 +0.047 A BRANCH 6 10 ATOM 10 O LIG 1 7.446 0.868 -4.316 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 7.108 0.916 -5.700 0.00 0.00 +0.253 C ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 7.766 -1.841 -3.832 0.00 0.00 -0.465 OA ATOM 13 C LIG 1 9.000 -1.901 -3.120 0.00 0.00 +0.253 C ENDBRANCH 7 12 BRANCH 8 14 ATOM 14 O LIG 1 6.001 -3.151 -2.148 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 5.052 -3.752 -1.270 0.00 0.00 +0.253 C ENDBRANCH 8 14 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 1.338 0.780 -0.579 0.00 0.00 +0.227 C BRANCH 16 17 ATOM 17 C LIG 1 0.195 -0.255 -0.397 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 18 C LIG 1 1.516 -3.549 2.081 0.00 0.00 +0.000 A ATOM 19 C LIG 1 2.056 -2.277 2.266 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.630 -1.215 1.468 0.00 0.00 -0.003 A ATOM 21 C LIG 1 0.664 -1.426 0.484 0.00 0.00 -0.006 A ATOM 22 C LIG 1 0.124 -2.699 0.298 0.00 0.00 -0.003 A ATOM 23 C LIG 1 0.550 -3.760 1.097 0.00 0.00 -0.000 A ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 N LIG 1 -0.950 0.478 0.180 0.00 0.00 -0.266 NA ATOM 25 C LIG 1 -2.101 -0.409 0.292 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -0.585 1.027 1.480 0.00 0.00 +0.090 C ENDBRANCH 17 24 BRANCH 17 27 ATOM 27 C LIG 1 -0.234 -0.766 -1.804 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -0.720 0.316 -2.766 0.00 0.00 +0.002 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 452 REMARK Name = DCSD000481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 3 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 4 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 5 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ATOM 6 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.099 C BRANCH 7 9 ATOM 8 C LIG 1 3.117 -0.536 4.007 0.00 0.00 -0.003 C ATOM 9 C LIG 1 2.013 -0.679 3.256 0.00 0.00 -0.009 C BRANCH 8 13 ATOM 10 C LIG 1 3.668 -2.365 7.773 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.435 -1.255 7.417 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.253 -0.651 6.173 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.303 -1.157 5.285 0.00 0.00 -0.000 A ATOM 14 C LIG 1 2.536 -2.266 5.641 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.718 -2.870 6.885 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.073 -1.248 -4.401 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.818 -0.648 -5.635 0.00 0.00 +0.029 A ATOM 20 C LIG 1 1.006 -1.292 -6.568 0.00 0.00 +0.140 A ATOM 21 F LIG 1 0.763 -0.717 -7.754 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.449 -2.535 -6.269 0.00 0.00 +0.029 A ATOM 23 C LIG 1 0.704 -3.134 -5.036 0.00 0.00 -0.000 A ENDBRANCH 16 17 BRANCH 16 24 ATOM 24 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 25 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.000 A ATOM 26 C LIG 1 3.974 -6.169 -2.026 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.077 -5.923 -2.844 0.00 0.00 +0.140 A ATOM 28 F LIG 1 6.098 -6.790 -2.871 0.00 0.00 -0.204 F ATOM 29 C LIG 1 5.116 -4.775 -3.635 0.00 0.00 +0.029 A ATOM 30 C LIG 1 4.052 -3.873 -3.609 0.00 0.00 -0.000 A ENDBRANCH 16 24 ENDBRANCH 4 16 TORSDOF 6 ENDMDL MODEL 453 REMARK Name = DCSD000483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 1.035 -1.761 0.00 0.00 +0.190 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.237 4.812 -3.116 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.104 3.847 -2.605 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.602 2.621 -2.166 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.234 2.362 -2.237 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.366 3.328 -2.748 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.868 4.553 -3.188 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 1.695 0.042 -1.985 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 1.372 -0.968 -2.848 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.376 -2.291 -2.406 0.00 0.00 +0.037 A ATOM 11 C LIG 1 1.048 -3.321 -3.288 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.716 -3.028 -4.611 0.00 0.00 +0.072 A ATOM 13 C LIG 1 0.712 -1.705 -5.052 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.040 -0.675 -4.171 0.00 0.00 +0.037 A BRANCH 12 15 ATOM 15 C LIG 1 0.366 -4.130 -5.553 0.00 0.00 +0.419 C ATOM 16 F LIG 1 -0.720 -4.847 -5.143 0.00 0.00 -0.166 F ATOM 17 F LIG 1 1.367 -5.044 -5.721 0.00 0.00 -0.166 F ATOM 18 F LIG 1 0.064 -3.697 -6.813 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 19 ATOM 19 C LIG 1 0.299 1.021 -0.273 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 -0.833 1.978 0.099 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 N LIG 1 -2.037 1.653 -0.627 0.00 0.00 -0.216 NA ATOM 22 H LIG 1 -2.327 0.695 -0.410 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -3.130 2.559 -0.282 0.00 0.00 +0.107 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 7 ENDMDL MODEL 454 REMARK Name = DCSD000484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.658 -0.189 0.747 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -2.428 0.437 0.967 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.307 1.841 1.052 0.00 0.00 +0.058 A ATOM 4 N LIG 1 -1.061 2.475 1.288 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.897 3.774 1.831 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -1.943 4.718 1.785 0.00 0.00 +0.043 A ATOM 7 S LIG 1 -3.507 4.373 1.004 0.00 0.00 -0.084 S ATOM 8 C LIG 1 -1.778 6.003 2.332 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -0.584 6.366 2.945 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.454 5.449 3.018 0.00 0.00 +0.073 A ATOM 11 C LIG 1 0.296 4.172 2.472 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.493 2.593 0.928 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.727 1.959 0.703 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -4.808 0.573 0.612 0.00 0.00 +0.001 A ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 1.734 5.822 3.685 0.00 0.00 +0.419 C ATOM 16 F LIG 1 2.806 5.746 2.844 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.048 5.027 4.751 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.744 7.096 4.177 0.00 0.00 -0.166 F ENDBRANCH 10 15 BRANCH 4 19 ATOM 19 C LIG 1 0.155 1.699 1.012 0.00 0.00 +0.097 C BRANCH 19 20 ATOM 20 C LIG 1 0.587 0.845 2.203 0.00 0.00 +0.039 C BRANCH 20 21 ATOM 21 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.074 C BRANCH 21 22 ATOM 22 N LIG 1 2.992 0.812 1.571 0.00 0.00 -0.270 NA ATOM 23 C LIG 1 3.975 0.011 0.832 0.00 0.00 +0.090 C ATOM 24 C LIG 1 5.194 0.860 0.451 0.00 0.00 +0.090 C ATOM 25 N LIG 1 5.810 1.454 1.643 0.00 0.00 -0.268 NA ATOM 26 C LIG 1 4.826 2.255 2.382 0.00 0.00 +0.090 C ATOM 27 C LIG 1 3.607 1.408 2.763 0.00 0.00 +0.090 C BRANCH 25 28 ATOM 28 C LIG 1 6.971 2.264 1.280 0.00 0.00 +0.108 C BRANCH 28 29 ATOM 29 C LIG 1 7.915 2.361 2.464 0.00 0.00 +0.199 C BRANCH 29 30 ATOM 30 O LIG 1 9.059 3.119 2.094 0.00 0.00 -0.219 OA ATOM 31 H LIG 1 9.634 3.157 2.876 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 8 ENDMDL MODEL 455 REMARK Name = DCSD000485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.803 -1.658 6.504 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.651 -1.187 5.197 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.387 -2.105 4.194 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -0.271 -3.482 4.492 0.00 0.00 -0.008 A ATOM 5 C LIG 1 0.013 -4.275 3.228 0.00 0.00 +0.147 C ATOM 6 C LIG 1 0.049 -3.179 2.178 0.00 0.00 -0.008 A ATOM 7 C LIG 1 0.263 -3.304 0.815 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.243 -2.144 0.038 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.011 -0.889 0.625 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.209 -0.769 2.001 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.426 -3.954 5.785 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -0.190 -1.919 2.772 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -0.692 -3.028 6.795 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -1.052 -5.283 2.953 0.00 0.00 +0.363 C ATOM 15 O LIG 1 -2.213 -5.170 3.324 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.523 -6.319 2.240 0.00 0.00 -0.264 OA BRANCH 16 17 ATOM 17 O LIG 1 -1.608 -7.258 2.008 0.00 0.00 +0.031 OA ATOM 18 H LIG 1 -2.175 -6.638 1.519 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 456 REMARK Name = DCSD000486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.175 -1.707 -5.715 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.509 -1.233 -4.582 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.239 -2.124 -3.556 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.630 -3.480 -3.659 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.223 -4.234 -2.411 0.00 0.00 +0.252 C ATOM 6 C LIG 1 1.554 -3.154 -1.584 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.977 -3.254 -0.328 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.418 -2.104 0.234 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.441 -0.881 -0.458 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.024 -0.784 -1.725 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.293 -3.953 -4.780 0.00 0.00 -0.001 A ATOM 12 C LIG 1 1.579 -1.924 -2.283 0.00 0.00 -0.001 A ATOM 13 C LIG 1 3.564 -3.054 -5.813 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 3.375 -4.742 -1.766 0.00 0.00 -0.205 OA ATOM 15 H LIG 1 3.074 -5.217 -0.973 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 5 16 ATOM 16 C LIG 1 1.298 -5.368 -2.726 0.00 0.00 +0.353 C ATOM 17 O LIG 1 1.542 -6.541 -2.476 0.00 0.00 -0.247 OA BRANCH 16 18 ATOM 18 O LIG 1 0.170 -4.885 -3.321 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.806 -5.868 -3.678 0.00 0.00 +0.208 C BRANCH 19 20 ATOM 20 C LIG 1 -1.993 -5.170 -4.327 0.00 0.00 +0.047 C BRANCH 20 21 ATOM 21 C LIG 1 -1.585 -4.423 -5.593 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.780 -3.763 -6.261 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 457 REMARK Name = DCSD000487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.118 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.121 A ATOM 3 CL LIG 1 3.071 -0.236 3.798 0.00 0.00 -0.077 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.237 A ATOM 5 F LIG 1 0.956 -2.067 4.625 0.00 0.00 -0.182 F ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.182 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.239 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.128 A ATOM 9 CL LIG 1 -0.148 0.240 -0.578 0.00 0.00 -0.076 Cl ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.300 0.849 1.077 0.00 0.00 -0.126 N ATOM 11 H LIG 1 3.149 1.051 1.559 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.119 1.200 0.161 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 7 13 ATOM 13 O LIG 1 -1.790 -1.703 0.953 0.00 0.00 -0.447 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.615 -2.633 1.644 0.00 0.00 +0.320 C BRANCH 14 15 ATOM 15 C LIG 1 -3.822 -2.911 0.762 0.00 0.00 +0.408 C ATOM 16 O LIG 1 -4.940 -2.643 1.285 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -3.555 -3.381 -0.379 0.00 0.00 -0.241 OA ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 4 ENDMDL MODEL 458 REMARK Name = DCSD000488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.335 0.398 -3.772 0.00 0.00 +0.006 A ATOM 2 C UNK A 0 -2.672 -0.913 -3.434 0.00 0.00 +0.055 A ATOM 3 C UNK A 0 -1.698 -1.777 -2.934 0.00 0.00 +0.006 A ATOM 4 C UNK A 0 -0.386 -1.331 -2.772 0.00 0.00 +0.016 A ATOM 5 C UNK A 0 -0.049 -0.020 -3.110 0.00 0.00 +0.066 A ATOM 6 C UNK A 0 -1.023 0.844 -3.609 0.00 0.00 +0.016 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 -4.039 -1.379 -3.603 0.00 0.00 +0.265 C ATOM 8 O UNK A 0 -4.988 -0.575 -3.575 0.00 0.00 -0.268 OA ATOM 9 N GLU A 1 -4.222 -2.750 -3.819 0.00 0.00 -0.192 N ATOM 10 H GLU A 1 -3.409 -3.352 -3.896 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 -5.515 -3.361 -4.028 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 C GLU A 1 -5.537 -4.767 -3.402 0.00 0.00 +0.384 C ATOM 13 OXT GLU A 1 -6.342 -4.894 -2.433 0.00 0.00 -0.244 OA ATOM 14 O GLU A 1 -4.759 -5.622 -3.909 0.00 0.00 -0.244 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 -5.891 -3.359 -5.516 0.00 0.00 +0.045 C BRANCH 15 16 ATOM 16 CG GLU A 1 -7.317 -3.841 -5.787 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 CD GLU A 1 -8.439 -3.077 -5.077 0.00 0.00 +0.365 C ATOM 18 OE2 GLU A 1 -8.230 -1.835 -4.960 0.00 0.00 -0.246 OA ATOM 19 OE1 GLU A 1 -9.435 -3.759 -4.708 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 N UNK A 0 1.255 0.424 -2.949 0.00 0.00 -0.231 N ATOM 21 H UNK A 0 1.467 1.383 -3.202 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C UNK A 0 2.325 -0.398 -2.440 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C UNK A 0 3.606 0.351 -2.312 0.00 0.00 +0.100 A ATOM 24 N UNK A 0 3.994 0.715 -1.076 0.00 0.00 -0.238 NA ATOM 25 C UNK A 0 5.159 1.388 -1.013 0.00 0.00 +0.174 A ATOM 26 C UNK A 0 5.622 1.806 0.314 0.00 0.00 +0.302 A ATOM 27 O UNK A 0 4.972 1.550 1.319 0.00 0.00 -0.263 OA ATOM 28 N UNK A 0 6.826 2.492 0.295 0.00 0.00 -0.171 N ATOM 29 H UNK A 0 7.205 2.811 1.183 0.00 0.00 +0.000 HD ATOM 30 C UNK A 0 7.551 2.774 -0.860 0.00 0.00 +0.261 A ATOM 31 N UNK A 0 7.135 2.401 -2.040 0.00 0.00 -0.190 NA ATOM 32 C UNK A 0 5.923 1.698 -2.123 0.00 0.00 +0.188 A ATOM 33 N UNK A 0 5.521 1.326 -3.355 0.00 0.00 -0.222 NA ATOM 34 C UNK A 0 4.354 0.650 -3.431 0.00 0.00 +0.117 A BRANCH 30 35 ATOM 35 N UNK A 0 8.720 3.464 -0.675 0.00 0.00 -0.086 N ATOM 36 H UNK A 0 8.977 3.717 0.251 0.00 0.00 +0.000 HD ATOM 37 H UNK A 0 9.268 3.685 -1.474 0.00 0.00 +0.000 HD ENDBRANCH 30 35 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 10 ENDMDL MODEL 459 REMARK Name = DCSD000489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.042 -0.993 -2.873 0.00 0.00 +0.004 C ATOM 2 C LIG 1 1.203 -0.586 -1.363 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.092 -1.037 -0.557 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -1.472 -0.225 -0.942 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -2.630 -0.207 0.123 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.235 -0.045 1.712 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -3.086 -1.133 2.408 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -3.253 -1.327 3.599 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -3.653 -1.968 1.387 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -0.826 -0.405 1.821 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.572 1.366 2.241 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.362 -1.483 0.158 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -1.034 1.150 -1.240 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.198 1.691 -1.423 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.058 -0.834 0.889 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.449 1.008 -1.310 0.00 0.00 -0.003 C ATOM 17 C LIG 1 2.601 1.702 -1.036 0.00 0.00 +0.222 C ATOM 18 O LIG 1 2.816 2.945 -0.965 0.00 0.00 -0.284 OA ATOM 19 C LIG 1 3.842 0.842 -0.700 0.00 0.00 +0.211 C ATOM 20 O LIG 1 4.971 1.286 -0.539 0.00 0.00 -0.288 OA ATOM 21 C LIG 1 3.604 -0.566 -0.561 0.00 0.00 +0.073 C ATOM 22 C LIG 1 2.429 -1.180 -0.829 0.00 0.00 +0.012 C ENDROOT TORSDOF 0 ENDMDL MODEL 460 REMARK Name = DCSD000490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.096 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.029 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.136 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.078 A ATOM 6 CL LIG 1 4.135 -2.375 2.940 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.276 0.159 -0.225 0.00 0.00 +0.389 C ATOM 9 O LIG 1 -0.183 1.407 -0.522 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.273 -0.569 -0.585 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 S LIG 1 4.249 -2.335 -0.292 0.00 0.00 +0.094 S ATOM 12 O LIG 1 5.420 -2.363 0.570 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 4.315 -1.682 -1.589 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 3.681 -3.932 -0.502 0.00 0.00 +0.039 NA ATOM 15 H LIG 1 4.139 -4.680 0.033 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.385 -4.216 -1.444 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 4 11 BRANCH 1 17 ATOM 17 N LIG 1 -0.320 0.091 2.656 0.00 0.00 -0.229 N ATOM 18 H LIG 1 -1.045 0.507 2.104 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 -0.406 0.093 4.082 0.00 0.00 +0.176 C BRANCH 19 23 ATOM 20 C LIG 1 -3.355 1.896 5.458 0.00 0.00 +0.043 A ATOM 21 C LIG 1 -3.850 0.864 4.696 0.00 0.00 +0.179 A ATOM 22 O LIG 1 -2.835 0.145 4.149 0.00 0.00 -0.453 OA ATOM 23 C LIG 1 -1.679 0.724 4.567 0.00 0.00 +0.145 A ATOM 24 C LIG 1 -1.945 1.806 5.374 0.00 0.00 +0.038 A ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 461 REMARK Name = DCSD000491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.173 -1.079 -0.586 0.00 0.00 +0.088 C ATOM 2 C LIG 1 2.755 0.400 -0.450 0.00 0.00 +0.018 C ATOM 3 C LIG 1 1.893 0.661 0.786 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.675 -0.255 0.827 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.071 -1.723 0.723 0.00 0.00 +0.002 C ATOM 6 C LIG 1 1.930 -1.990 -0.514 0.00 0.00 +0.018 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 4.103 -1.428 0.478 0.00 0.00 -0.134 NA ATOM 8 H LIG 1 3.941 -1.037 1.376 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.722 -2.186 0.317 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 3.887 -1.290 -1.928 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 C LIG 1 4.370 -2.713 -2.175 0.00 0.00 +0.366 C ATOM 12 O LIG 1 3.844 -3.252 -3.191 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 5.214 -3.186 -1.365 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 462 REMARK Name = DCSD000492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.770 0.831 -0.897 0.00 0.00 +0.322 C ATOM 2 O LIG 1 2.939 0.760 -1.256 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.899 1.895 -1.097 0.00 0.00 -0.424 OA BRANCH 3 8 ATOM 4 C LIG 1 1.982 4.025 -3.912 0.00 0.00 +0.222 A ATOM 5 C LIG 1 2.643 5.047 -3.230 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.722 5.019 -1.838 0.00 0.00 +0.132 A ATOM 7 C LIG 1 2.141 3.969 -1.127 0.00 0.00 -0.106 A ATOM 8 C LIG 1 1.480 2.947 -1.809 0.00 0.00 +0.148 A ATOM 9 C LIG 1 1.401 2.975 -3.201 0.00 0.00 -0.106 A BRANCH 5 10 ATOM 10 C LIG 1 3.248 6.143 -3.971 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.227 6.250 -5.204 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.846 7.045 -3.134 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 4.479 8.174 -3.747 0.00 0.00 +0.209 C ATOM 14 C LIG 1 5.078 9.050 -2.667 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 3 8 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 1.058 -0.253 -0.124 0.00 0.00 +0.063 C BRANCH 15 16 ATOM 16 C LIG 1 1.727 -0.519 1.222 0.00 0.00 +0.012 C BRANCH 16 17 ATOM 17 C LIG 1 1.746 0.677 2.182 0.00 0.00 +0.004 C BRANCH 17 18 ATOM 18 C LIG 1 0.350 1.204 2.530 0.00 0.00 +0.047 C BRANCH 18 19 ATOM 19 C LIG 1 0.395 2.363 3.521 0.00 0.00 +0.220 C BRANCH 19 20 ATOM 20 N LIG 1 1.115 3.494 3.005 0.00 0.00 -0.086 N ATOM 21 H LIG 1 1.532 3.469 2.063 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 1.297 4.689 3.731 0.00 0.00 +0.535 C ATOM 23 N LIG 1 0.767 4.814 5.010 0.00 0.00 +0.135 N ATOM 24 H LIG 1 0.245 4.055 5.441 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 0.888 5.668 5.550 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 N LIG 1 2.004 5.754 3.182 0.00 0.00 +0.135 N ATOM 27 H LIG 1 2.147 6.623 3.690 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 2.404 5.690 2.249 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 13 ENDMDL MODEL 463 REMARK Name = DCSD000494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.200 C ATOM 2 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.157 C ATOM 3 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 4 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.084 C ATOM 5 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.003 C ATOM 6 C LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.125 C ATOM 7 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 8 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.153 -2.934 -0.080 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.452 -3.225 -0.842 0.00 0.00 +0.246 C ATOM 11 O LIG 1 2.724 -4.004 -1.453 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 3.161 -1.908 -0.561 0.00 0.00 -0.195 N ATOM 13 H LIG 1 3.833 -1.357 -0.052 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 C LIG 1 4.816 -3.606 -0.299 0.00 0.00 +0.113 C BRANCH 14 18 ATOM 15 C LIG 1 4.677 -6.820 2.548 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.833 -7.097 1.190 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.879 -6.053 0.266 0.00 0.00 -0.004 A ATOM 18 C LIG 1 4.767 -4.732 0.700 0.00 0.00 -0.013 A ATOM 19 C LIG 1 4.610 -4.455 2.058 0.00 0.00 -0.004 A ATOM 20 C LIG 1 4.565 -5.499 2.982 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 C LIG 1 -2.035 2.207 1.101 0.00 0.00 +0.119 C ATOM 22 CL LIG 1 -3.308 2.308 -0.110 0.00 0.00 -0.109 Cl ENDBRANCH 5 21 BRANCH 6 23 ATOM 23 C LIG 1 -1.833 -0.767 1.208 0.00 0.00 +0.355 C ATOM 24 O LIG 1 -2.977 -0.826 0.794 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.294 -1.412 2.272 0.00 0.00 -0.439 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.194 -2.264 2.987 0.00 0.00 +0.214 C BRANCH 26 27 ATOM 27 C LIG 1 -2.954 -1.508 4.059 0.00 0.00 +0.022 A ATOM 28 C LIG 1 -2.367 -0.407 4.683 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -3.065 0.289 5.670 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -4.349 -0.115 6.033 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.936 -1.216 5.409 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -4.238 -1.912 4.422 0.00 0.00 -0.001 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -1.451 -3.468 3.529 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -0.103 -3.360 3.868 0.00 0.00 -0.001 A ATOM 35 C LIG 1 0.582 -4.468 4.367 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -0.082 -5.684 4.526 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.431 -5.793 4.187 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -2.115 -4.684 3.688 0.00 0.00 -0.001 A ENDBRANCH 26 33 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9 ENDMDL MODEL 464 REMARK Name = DCSD000495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.680 3.386 -5.468 0.00 0.00 -0.476 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.691 5.015 -7.833 0.00 0.00 -0.004 A ATOM 3 C LIG 1 3.583 3.632 -7.687 0.00 0.00 -0.019 A ATOM 4 C LIG 1 4.548 2.732 -8.381 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.572 3.092 -6.893 0.00 0.00 +0.032 A ATOM 6 C LIG 1 1.669 3.934 -6.244 0.00 0.00 +0.134 A ATOM 7 C LIG 1 1.777 5.317 -6.390 0.00 0.00 +0.012 A ATOM 8 C LIG 1 0.820 6.234 -5.703 0.00 0.00 +0.034 C ATOM 9 C LIG 1 2.788 5.858 -7.184 0.00 0.00 -0.002 A ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 1.096 2.589 -4.369 0.00 0.00 +0.205 C BRANCH 10 11 ATOM 11 C LIG 1 0.044 2.675 -3.270 0.00 0.00 +0.048 C BRANCH 11 12 ATOM 12 C LIG 1 0.444 1.846 -2.046 0.00 0.00 +0.015 C BRANCH 12 13 ATOM 13 C LIG 1 -0.612 1.819 -0.917 0.00 0.00 +0.094 C ATOM 14 C LIG 1 -1.909 1.148 -1.386 0.00 0.00 +0.011 C ATOM 15 C LIG 1 -0.049 1.032 0.279 0.00 0.00 +0.011 C BRANCH 13 16 ATOM 16 C LIG 1 -0.864 3.241 -0.333 0.00 0.00 +0.364 C ATOM 17 O LIG 1 0.105 4.049 -0.423 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 -2.003 3.432 0.180 0.00 0.00 -0.246 OA ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 465 REMARK Name = DCSD000496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.205 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.113 A ATOM 5 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.205 A ATOM 6 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.202 A ATOM 8 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.155 A ATOM 10 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -9.312 -3.147 7.026 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 5 20 ATOM 20 O LIG 1 -2.277 1.505 3.594 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -2.974 1.223 4.207 0.00 0.00 +0.000 HD ENDBRANCH 5 20 BRANCH 7 22 ATOM 22 O LIG 1 0.194 0.049 -0.189 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.581 0.928 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 7 22 TORSDOF 4 ENDMDL MODEL 466 REMARK Name = DCSD000497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.469 5.496 1.725 0.00 0.00 +0.168 C ATOM 2 C LIG 1 2.062 4.159 1.556 0.00 0.00 +0.209 C ATOM 3 O LIG 1 2.904 3.744 2.385 0.00 0.00 -0.218 OA ATOM 4 C LIG 1 1.675 3.304 0.421 0.00 0.00 +0.168 C ATOM 5 C LIG 1 0.698 3.763 -0.557 0.00 0.00 +0.123 C ATOM 6 N LIG 1 0.257 3.000 -1.698 0.00 0.00 -0.130 NA ATOM 7 C LIG 1 0.220 5.066 -0.258 0.00 0.00 +0.043 C ATOM 8 C LIG 1 0.488 6.001 0.775 0.00 0.00 +0.123 C ATOM 9 N LIG 1 -0.146 7.294 0.857 0.00 0.00 -0.130 NA ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 1.819 6.304 2.780 0.00 0.00 -0.328 OA BRANCH 10 13 ATOM 11 C LIG 1 -1.143 5.641 4.947 0.00 0.00 +0.154 C ATOM 12 O LIG 1 -0.133 5.512 3.891 0.00 0.00 -0.337 OA ATOM 13 C LIG 1 0.984 6.352 3.837 0.00 0.00 +0.253 C ATOM 14 C LIG 1 1.364 7.210 4.949 0.00 0.00 +0.148 C ATOM 15 N LIG 1 2.540 8.053 4.923 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 0.486 7.214 6.043 0.00 0.00 +0.026 C ATOM 17 C LIG 1 -0.650 6.482 6.026 0.00 0.00 +0.026 C BRANCH 11 19 ATOM 18 C LIG 1 -0.467 3.356 6.174 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -1.469 4.280 5.454 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 N LIG 1 -2.716 3.816 5.277 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 -2.705 2.404 4.917 0.00 0.00 +0.107 C ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 4 22 ATOM 22 O LIG 1 2.210 2.081 0.252 0.00 0.00 -0.327 OA BRANCH 22 23 ATOM 23 C LIG 1 1.461 0.996 0.657 0.00 0.00 +0.268 C ATOM 24 O LIG 1 0.198 1.211 1.223 0.00 0.00 -0.326 OA ATOM 25 C LIG 1 -0.274 0.008 1.514 0.00 0.00 +0.176 C ATOM 26 C LIG 1 -0.112 -1.442 1.534 0.00 0.00 +0.171 C ATOM 27 O LIG 1 -1.040 -1.990 0.785 0.00 0.00 -0.222 OA ATOM 28 C LIG 1 1.279 -1.610 0.902 0.00 0.00 +0.138 C ATOM 29 C LIG 1 -0.173 -2.032 2.957 0.00 0.00 +0.037 C ATOM 30 C LIG 1 1.993 -0.371 0.498 0.00 0.00 +0.226 C ATOM 31 O LIG 1 3.130 -0.481 -0.025 0.00 0.00 -0.216 OA BRANCH 28 32 ATOM 32 N LIG 1 1.833 -2.832 0.747 0.00 0.00 -0.213 NA ATOM 33 C LIG 1 1.702 -3.290 -0.626 0.00 0.00 +0.108 C ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7 ENDMDL MODEL 467 REMARK Name = DCSD000498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.989 1.524 -0.909 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.985 0.180 -0.929 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.843 -0.552 -0.405 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.818 -1.892 -0.416 0.00 0.00 +0.069 C ATOM 5 C LIG 1 1.975 -2.643 -0.972 0.00 0.00 +0.222 C ATOM 6 N LIG 1 1.971 -3.928 -0.991 0.00 0.00 -0.177 N ATOM 7 C LIG 1 3.115 -4.699 -1.541 0.00 0.00 +0.403 C ATOM 8 C LIG 1 0.822 -4.708 -0.465 0.00 0.00 +0.403 C ATOM 9 C LIG 1 3.137 -1.883 -1.504 0.00 0.00 +0.069 C ATOM 10 C LIG 1 3.122 -0.543 -1.474 0.00 0.00 +0.006 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.261 2.571 -1.170 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.807 2.224 -0.343 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.765 2.535 1.016 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.344 3.192 1.548 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -1.412 3.539 0.721 0.00 0.00 +0.048 A ATOM 16 C LIG 1 -1.371 3.228 -0.639 0.00 0.00 +0.015 A BRANCH 15 17 ATOM 17 N LIG 1 -2.534 4.203 1.258 0.00 0.00 -0.304 N ATOM 18 C LIG 1 -2.592 4.518 2.672 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -3.649 4.568 0.407 0.00 0.00 +0.112 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 1 20 ATOM 20 C LIG 1 3.177 2.231 -1.456 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.221 2.581 -2.805 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.335 3.245 -3.318 0.00 0.00 +0.015 A ATOM 23 C LIG 1 5.406 3.559 -2.481 0.00 0.00 +0.048 A ATOM 24 C LIG 1 5.362 3.209 -1.131 0.00 0.00 +0.015 A ATOM 25 C LIG 1 4.248 2.545 -0.619 0.00 0.00 +0.001 A BRANCH 23 26 ATOM 26 N LIG 1 6.533 4.230 -2.999 0.00 0.00 -0.304 N ATOM 27 C LIG 1 6.594 4.585 -4.403 0.00 0.00 +0.112 C ATOM 28 C LIG 1 7.651 4.561 -2.138 0.00 0.00 +0.112 C ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 4 ENDMDL MODEL 468 REMARK Name = DCSD000499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.652 -3.057 3.764 0.00 0.00 -0.007 C ATOM 2 C LIG 1 0.930 -2.389 2.642 0.00 0.00 -0.017 C ATOM 3 C LIG 1 1.265 -2.900 1.213 0.00 0.00 +0.142 C ATOM 4 O LIG 1 2.229 -3.768 1.109 0.00 0.00 -0.222 OA ATOM 5 C LIG 1 1.601 -1.557 0.628 0.00 0.00 +0.035 C ATOM 6 C LIG 1 0.595 -0.559 1.090 0.00 0.00 +0.020 C ATOM 7 C LIG 1 0.864 0.867 0.791 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -0.337 1.462 0.086 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -1.008 0.207 -0.579 0.00 0.00 +0.151 C ATOM 10 O LIG 1 -0.228 0.088 -1.801 0.00 0.00 -0.452 OA ATOM 11 C LIG 1 0.225 1.340 -2.191 0.00 0.00 +0.319 C ATOM 12 O LIG 1 0.867 1.549 -3.208 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 -2.385 0.595 -0.909 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -2.670 1.674 -1.348 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -1.743 2.741 -1.588 0.00 0.00 +0.183 C ATOM 16 O LIG 1 -1.973 3.571 -2.499 0.00 0.00 -0.218 OA ATOM 17 C LIG 1 -0.267 2.374 -1.180 0.00 0.00 +0.122 C ATOM 18 C LIG 1 0.656 3.597 -1.016 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -0.746 -0.913 0.351 0.00 0.00 +0.042 C ATOM 20 C LIG 1 -0.928 -2.321 0.119 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -0.004 -3.262 0.520 0.00 0.00 +0.035 C ATOM 22 C LIG 1 0.512 -1.016 2.490 0.00 0.00 +0.025 C ENDROOT BRANCH 7 23 ATOM 23 C LIG 1 1.893 1.675 1.517 0.00 0.00 +0.364 C ATOM 24 O LIG 1 3.067 1.189 1.534 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 1.480 2.759 2.036 0.00 0.00 -0.246 OA ENDBRANCH 7 23 TORSDOF 1 ENDMDL MODEL 469 REMARK Name = DCSD000500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.918 -3.075 -0.748 0.00 0.00 -0.039 N ATOM 2 H LIG 1 4.387 -3.088 0.167 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.717 -2.306 -0.867 0.00 0.00 +0.376 C ATOM 4 O LIG 1 2.084 -2.224 -1.916 0.00 0.00 -0.246 OA ATOM 5 N LIG 1 2.373 -1.685 0.316 0.00 0.00 -0.108 N ATOM 6 H LIG 1 2.950 -1.802 1.142 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.197 -0.875 0.366 0.00 0.00 -0.183 NA ATOM 8 C LIG 1 0.335 -1.335 1.463 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -0.568 -0.131 1.718 0.00 0.00 +0.019 C ATOM 10 C LIG 1 0.249 1.085 1.236 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -0.600 1.750 0.148 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -2.022 1.335 0.484 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.855 -0.119 0.889 0.00 0.00 +0.002 C ATOM 14 C LIG 1 1.566 0.498 0.736 0.00 0.00 +0.094 C ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 S LIG 1 4.675 -3.933 -2.018 0.00 0.00 +0.097 S ATOM 16 O LIG 1 6.039 -4.248 -1.640 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 4.396 -3.269 -3.277 0.00 0.00 -0.148 OA BRANCH 15 23 ATOM 18 C LIG 1 1.861 -6.731 -2.799 0.00 0.00 -0.003 A ATOM 19 C LIG 1 2.272 -7.805 -2.010 0.00 0.00 -0.022 A ATOM 20 C LIG 1 1.486 -9.073 -2.006 0.00 0.00 +0.031 C ATOM 21 C LIG 1 3.418 -7.694 -1.222 0.00 0.00 -0.003 A ATOM 22 C LIG 1 4.153 -6.509 -1.225 0.00 0.00 +0.020 A ATOM 23 C LIG 1 3.742 -5.434 -2.014 0.00 0.00 +0.127 A ATOM 24 C LIG 1 2.596 -5.546 -2.801 0.00 0.00 +0.020 A ENDBRANCH 15 23 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 470 REMARK Name = DCSD000501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 2 O LIG 1 1.724 -2.428 -2.341 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.079 -1.133 -1.711 0.00 0.00 -0.444 OA BRANCH 3 4 ATOM 4 C LIG 1 0.643 -0.686 -0.559 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 -1.823 2.025 1.672 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.865 0.658 1.946 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -1.063 -0.223 1.221 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -0.220 0.263 0.221 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.178 1.630 -0.052 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -0.980 2.511 0.673 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 0.390 -3.339 -4.654 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 CA LIG 1 -0.486 -3.691 -5.861 0.00 0.00 +0.195 C BRANCH 13 14 ATOM 14 N LIG 1 0.245 -4.498 -6.812 0.00 0.00 -0.121 NA ATOM 15 H1 LIG 1 -0.269 -5.063 -7.464 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 1.226 -4.327 -6.939 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -1.799 -4.395 -5.471 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 -2.869 -3.816 -5.805 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -1.641 -5.484 -4.846 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 471 REMARK Name = DCSD000502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.691 -1.850 1.062 0.00 0.00 +0.226 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -4.724 -0.903 1.336 0.00 0.00 -0.217 OA ATOM 3 H LIG 1 -5.140 -0.699 0.485 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -4.294 -3.115 0.433 0.00 0.00 +0.286 C BRANCH 4 5 ATOM 5 C LIG 1 -4.950 -3.022 -0.955 0.00 0.00 +0.397 C ATOM 6 O LIG 1 -4.506 -3.800 -1.842 0.00 0.00 -0.243 OA ATOM 7 O LIG 1 -5.866 -2.153 -1.039 0.00 0.00 -0.243 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 O LIG 1 -5.303 -3.606 1.321 0.00 0.00 -0.208 OA ATOM 9 H LIG 1 -5.567 -4.472 0.978 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -2.579 -1.192 0.222 0.00 0.00 +0.218 C BRANCH 10 11 ATOM 11 O LIG 1 -1.524 -2.128 0.008 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 -1.926 -2.904 -0.412 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -1.991 0.070 0.891 0.00 0.00 +0.217 C BRANCH 13 14 ATOM 14 O LIG 1 -1.497 -0.247 2.192 0.00 0.00 -0.217 OA ATOM 15 H LIG 1 -1.213 0.591 2.590 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -0.856 0.713 0.094 0.00 0.00 +0.217 C BRANCH 16 17 ATOM 17 O LIG 1 -1.319 1.104 -1.188 0.00 0.00 -0.217 OA ATOM 18 H LIG 1 -0.565 1.504 -1.652 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 10 ENDMDL MODEL 472 REMARK Name = DCSD000503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.160 -0.622 -0.424 0.00 0.00 +0.184 C ATOM 2 C LIG 1 1.072 -0.409 1.115 0.00 0.00 +0.289 C ATOM 3 O LIG 1 0.299 0.780 1.371 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -1.051 0.692 0.912 0.00 0.00 +0.183 C ATOM 5 C LIG 1 -1.079 0.550 -0.610 0.00 0.00 +0.213 C ATOM 6 O LIG 1 2.288 -0.180 1.581 0.00 0.00 -0.188 OA ATOM 7 C LIG 1 -0.245 -0.654 -1.056 0.00 0.00 +0.207 C ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.863 -1.872 -0.751 0.00 0.00 -0.125 NA ATOM 9 H LIG 1 1.667 -2.292 -1.628 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.637 -2.124 -0.185 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 O LIG 1 -2.429 0.379 -1.034 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 -2.748 -0.436 -0.616 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 7 13 ATOM 13 O LIG 1 -0.105 -0.619 -2.478 0.00 0.00 -0.219 OA ATOM 14 H LIG 1 0.358 0.206 -2.685 0.00 0.00 +0.000 HD ENDBRANCH 7 13 BRANCH 4 15 ATOM 15 C LIG 1 -1.773 1.955 1.374 0.00 0.00 +0.214 C BRANCH 15 16 ATOM 16 O LIG 1 -1.717 2.014 2.787 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 -2.182 2.825 3.057 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 5 ENDMDL MODEL 473 REMARK Name = DCSD000504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.105 -0.032 -2.138 0.00 0.00 +0.280 C ATOM 2 O LIG 1 -1.150 0.345 -2.661 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 0.675 -1.053 -2.638 0.00 0.00 -0.086 N ATOM 4 H LIG 1 0.447 -1.540 -3.499 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 1.513 -1.355 -2.152 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.444 0.530 -0.847 0.00 0.00 +0.197 C BRANCH 6 7 ATOM 7 N LIG 1 0.108 1.920 -0.744 0.00 0.00 -0.121 NA ATOM 8 H LIG 1 0.059 2.352 0.168 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.124 2.497 -1.572 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 474 REMARK Name = DCSD000505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLY A 1 0.792 -0.617 0.435 0.00 0.00 +0.223 C ENDROOT BRANCH 1 2 ATOM 2 C GLY A 1 0.455 -1.000 1.866 0.00 0.00 +0.384 C ATOM 3 OXT GLY A 1 -0.637 -0.539 2.303 0.00 0.00 -0.244 OA ATOM 4 O GLY A 1 1.315 -1.723 2.446 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N GLY A 1 0.916 -1.855 -0.287 0.00 0.00 -0.119 NA ATOM 6 H1 GLY A 1 0.783 -1.857 -1.286 0.00 0.00 +0.000 HD ATOM 7 H2 GLY A 1 1.329 -2.652 0.172 0.00 0.00 +0.000 HD ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 475 REMARK Name = DCSD000506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.330 0.989 2.275 0.00 0.00 +0.535 C ATOM 2 N LIG 1 -0.011 1.153 2.605 0.00 0.00 +0.135 N ATOM 3 H LIG 1 -0.740 0.636 2.120 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.298 1.795 3.340 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 2.293 1.718 2.965 0.00 0.00 +0.135 N ATOM 6 H LIG 1 2.046 2.369 3.706 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 3.281 1.618 2.746 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 1.677 0.097 1.260 0.00 0.00 -0.074 N ATOM 9 H LIG 1 2.663 -0.009 1.030 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 0.678 -0.678 0.524 0.00 0.00 +0.333 C BRANCH 10 11 ATOM 11 C LIG 1 1.454 -1.515 -0.479 0.00 0.00 +0.408 C ATOM 12 O LIG 1 1.153 -1.318 -1.690 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 2.296 -2.312 0.024 0.00 0.00 -0.242 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 476 REMARK Name = DCSD000507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.486 0.605 -6.048 0.00 0.00 +0.003 A ATOM 2 C LIG 1 4.465 0.126 -4.738 0.00 0.00 +0.040 A ATOM 3 C LIG 1 3.306 0.244 -3.971 0.00 0.00 +0.172 A ATOM 4 C LIG 1 2.169 0.842 -4.513 0.00 0.00 +0.172 A ATOM 5 C LIG 1 2.190 1.321 -5.823 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.349 1.203 -6.591 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.299 -0.227 -2.693 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.690 0.681 -1.665 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.025 0.965 -3.770 0.00 0.00 -0.470 OA BRANCH 9 10 ATOM 10 C LIG 1 0.545 2.287 -3.548 0.00 0.00 +0.241 C BRANCH 10 11 ATOM 11 C LIG 1 -0.227 2.343 -2.235 0.00 0.00 +0.228 C BRANCH 11 12 ATOM 12 O LIG 1 -1.348 1.460 -2.323 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -1.895 1.788 -3.052 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -0.754 3.745 -1.959 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.487 3.732 -0.739 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 -1.806 4.637 -0.596 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 7 ENDMDL MODEL 477 REMARK Name = DCSD000508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 2.096 1.355 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.546 1.442 0.348 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.752 0.494 -0.014 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.887 -0.555 -1.024 0.00 0.00 +0.302 C ATOM 5 O LIG 1 1.920 -0.590 -1.675 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.185 -1.412 -1.139 0.00 0.00 -0.171 NA ATOM 7 C LIG 1 -1.247 -1.262 -0.368 0.00 0.00 +0.261 C ATOM 8 N LIG 1 -1.410 -0.270 0.608 0.00 0.00 -0.190 NA ATOM 9 C LIG 1 -0.458 0.575 0.785 0.00 0.00 +0.189 C ATOM 10 N LIG 1 -0.348 1.624 1.647 0.00 0.00 -0.203 NA ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.292 -2.144 -0.522 0.00 0.00 -0.086 N ATOM 12 H LIG 1 -2.203 -2.856 -1.205 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -3.087 -2.029 0.058 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 478 REMARK Name = DCSD000509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C8 G A 1 1.157 1.648 3.145 0.00 0.00 +0.182 A ATOM 2 N9 G A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 3 C4 G A 1 2.156 -0.244 2.614 0.00 0.00 +0.172 A ATOM 4 N3 G A 1 2.563 -1.367 2.147 0.00 0.00 -0.192 NA ATOM 5 C2 G A 1 3.728 -1.920 2.696 0.00 0.00 +0.261 C ATOM 6 N1 G A 1 4.451 -1.380 3.662 0.00 0.00 -0.171 NA ATOM 7 C6 G A 1 4.089 -0.175 4.222 0.00 0.00 +0.302 C ATOM 8 O6 G A 1 4.676 0.417 5.116 0.00 0.00 -0.263 OA ATOM 9 C5 G A 1 2.876 0.440 3.678 0.00 0.00 +0.175 A ATOM 10 N7 G A 1 2.277 1.550 3.981 0.00 0.00 -0.217 NA ENDROOT BRANCH 2 11 ATOM 11 C1* G A 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 12 O4* G A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 13 C4* G A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 14 C3* G A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 15 C2* G A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 14 16 ATOM 16 O3* G A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* G A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 15 18 ATOM 18 O2* G A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* G A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 13 20 ATOM 20 C5* G A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* G A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* G A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 2 11 BRANCH 5 23 ATOM 23 N2 G A 1 4.137 -3.125 2.173 0.00 0.00 -0.086 N ATOM 24 H21 G A 1 4.958 -3.538 2.543 0.00 0.00 +0.000 HD ATOM 25 H22 G A 1 3.592 -3.527 1.449 0.00 0.00 +0.000 HD ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 479 REMARK Name = DCSD000510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.929 0.448 0.256 0.00 0.00 +0.531 C ATOM 2 N LIG 1 -1.362 1.122 -0.876 0.00 0.00 +0.134 N ATOM 3 H LIG 1 -0.812 1.119 -1.732 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -2.239 1.637 -0.885 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -1.722 0.484 1.401 0.00 0.00 +0.134 N ATOM 6 H LIG 1 -2.603 0.993 1.416 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -1.442 0.003 2.253 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.275 -0.269 0.292 0.00 0.00 -0.004 N ATOM 9 H LIG 1 0.473 -0.718 1.188 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 1.291 -0.491 -0.708 0.00 0.00 +0.273 C ATOM 11 S LIG 1 1.318 0.078 -2.277 0.00 0.00 +0.006 S BRANCH 10 12 ATOM 12 N LIG 1 2.318 -1.269 -0.230 0.00 0.00 -0.084 N ATOM 13 H LIG 1 3.119 -1.524 -0.798 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 2.308 -1.617 0.723 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 480 REMARK Name = DCSD000512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.643 -3.348 -0.350 0.00 0.00 -0.273 NA ATOM 2 C LIG 1 1.702 -3.231 -1.360 0.00 0.00 +0.075 C ATOM 3 C LIG 1 2.598 -2.027 -1.061 0.00 0.00 +0.052 C ATOM 4 C LIG 1 1.810 -0.698 -1.032 0.00 0.00 +0.148 C ATOM 5 C LIG 1 0.642 -0.888 -0.036 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -0.195 -2.143 -0.313 0.00 0.00 +0.075 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.448 -0.195 -2.431 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.449 -0.001 -3.383 0.00 0.00 -0.001 A ATOM 9 C LIG 1 2.119 0.456 -4.659 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.788 0.718 -4.984 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 0.381 1.281 -6.558 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -0.213 0.524 -4.032 0.00 0.00 +0.011 A ATOM 13 C LIG 1 0.117 0.067 -2.756 0.00 0.00 -0.001 A ENDBRANCH 4 7 BRANCH 4 14 ATOM 14 O LIG 1 2.679 0.292 -0.456 0.00 0.00 -0.221 OA ATOM 15 H LIG 1 2.911 -0.024 0.431 0.00 0.00 +0.000 HD ENDBRANCH 4 14 BRANCH 1 16 ATOM 16 C LIG 1 -0.174 -4.535 -0.597 0.00 0.00 +0.073 C BRANCH 16 17 ATOM 17 C LIG 1 0.530 -5.828 -0.187 0.00 0.00 +0.025 C BRANCH 17 18 ATOM 18 C LIG 1 0.923 -5.875 1.293 0.00 0.00 +0.071 C BRANCH 18 19 ATOM 19 C LIG 1 -0.269 -5.789 2.237 0.00 0.00 +0.173 C ATOM 20 O LIG 1 -1.371 -6.247 1.945 0.00 0.00 -0.291 OA BRANCH 19 22 ATOM 21 C LIG 1 1.153 -5.118 4.179 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -0.092 -5.107 3.550 0.00 0.00 +0.035 A ATOM 23 C LIG 1 -1.171 -4.457 4.149 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -1.005 -3.818 5.378 0.00 0.00 +0.030 A ATOM 25 C LIG 1 0.240 -3.829 6.007 0.00 0.00 +0.140 A ATOM 26 F LIG 1 0.399 -3.216 7.187 0.00 0.00 -0.204 F ATOM 27 C LIG 1 1.319 -4.479 5.408 0.00 0.00 +0.030 A ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 481 REMARK Name = DCSD000513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 -0.351 -1.058 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.673 -1.647 -0.863 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 0.734 -2.695 -1.109 0.00 0.00 +0.181 C ATOM 4 C LIG 1 0.274 -2.663 -2.571 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.299 -1.290 -2.927 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.648 -0.169 -2.503 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.741 -3.638 -2.795 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -1.484 -3.402 -2.218 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.491 -1.233 -4.342 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.382 -1.367 -4.741 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.042 1.073 -2.629 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.581 1.763 -2.354 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 13 22 ATOM 14 C LIG 1 1.899 -0.311 5.402 0.00 0.00 +0.196 C ATOM 15 O LIG 1 2.123 -0.560 4.006 0.00 0.00 -0.474 OA ATOM 16 C LIG 1 1.285 0.160 3.194 0.00 0.00 +0.148 A ATOM 17 C LIG 1 0.694 1.369 3.574 0.00 0.00 +0.108 A ATOM 18 C LIG 1 1.014 1.940 4.899 0.00 0.00 +0.183 C ATOM 19 O LIG 1 0.530 3.003 5.270 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 -0.153 2.047 2.695 0.00 0.00 +0.204 A ATOM 21 C LIG 1 -0.397 1.518 1.427 0.00 0.00 +0.079 A ATOM 22 C LIG 1 0.209 0.324 1.037 0.00 0.00 +0.148 A ATOM 23 C LIG 1 1.054 -0.353 1.917 0.00 0.00 +0.074 A ATOM 24 C LIG 1 2.021 1.178 5.720 0.00 0.00 +0.117 C BRANCH 14 26 ATOM 25 C LIG 1 2.452 -2.124 7.064 0.00 0.00 +0.003 A ATOM 26 C LIG 1 2.898 -1.123 6.200 0.00 0.00 +0.021 A ATOM 27 C LIG 1 4.263 -0.872 6.069 0.00 0.00 +0.044 A ATOM 28 C LIG 1 5.184 -1.621 6.802 0.00 0.00 +0.229 A ATOM 29 C LIG 1 4.738 -2.621 7.666 0.00 0.00 +0.177 A ATOM 30 C LIG 1 3.373 -2.873 7.797 0.00 0.00 +0.040 A BRANCH 28 31 ATOM 31 O LIG 1 6.515 -1.365 6.667 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 6.655 -0.645 6.033 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.627 -3.360 8.387 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 6.115 -4.557 7.785 0.00 0.00 +0.253 C ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 20 35 ATOM 35 O LIG 1 -0.759 3.224 3.019 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -0.516 3.490 3.920 0.00 0.00 +0.000 HD ENDBRANCH 20 35 ENDBRANCH 13 22 ENDBRANCH 1 13 BRANCH 3 37 ATOM 37 C LIG 1 1.416 -3.999 -0.754 0.00 0.00 +0.177 C BRANCH 37 38 ATOM 38 O LIG 1 1.822 -3.953 0.605 0.00 0.00 -0.326 OA BRANCH 38 39 ATOM 39 C LIG 1 2.473 -5.162 0.993 0.00 0.00 +0.270 C ATOM 40 O LIG 1 3.821 -5.155 0.526 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 4.563 -4.034 1.009 0.00 0.00 +0.151 C ATOM 42 C LIG 1 5.936 -4.083 0.344 0.00 0.00 +0.035 C ATOM 43 C LIG 1 4.659 -4.078 2.537 0.00 0.00 +0.212 C ATOM 44 C LIG 1 3.266 -4.150 3.165 0.00 0.00 +0.220 C ATOM 45 C LIG 1 2.425 -5.250 2.518 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 5.306 -2.908 3.030 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 4.756 -2.155 2.763 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 3.410 -4.427 4.559 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 2.514 -4.465 4.924 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 2.938 -6.513 2.940 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 2.387 -7.188 2.516 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 15 ENDMDL MODEL 482 REMARK Name = DCSD000514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.245 1.903 -1.602 0.00 0.00 +0.278 C ATOM 2 O LIG 1 1.736 1.721 -2.714 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 0.142 2.700 -1.382 0.00 0.00 -0.086 N ATOM 4 H LIG 1 -0.297 3.205 -2.144 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.269 2.818 -0.461 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.755 1.236 -0.334 0.00 0.00 +0.171 C ATOM 7 C LIG 1 1.083 -0.111 -0.118 0.00 0.00 +0.030 C BRANCH 6 8 ATOM 8 N LIG 1 3.183 1.091 -0.445 0.00 0.00 -0.123 NA ATOM 9 H LIG 1 3.711 1.798 -0.930 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.652 0.409 0.129 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 483 REMARK Name = DCSD000515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.101 0.783 -1.613 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.944 -0.333 -1.152 0.00 0.00 +0.105 A ATOM 3 N LIG 1 0.877 -0.902 0.009 0.00 0.00 -0.189 NA ATOM 4 C LIG 1 -0.064 -0.438 0.915 0.00 0.00 +0.369 A ATOM 5 O LIG 1 -0.185 -0.931 2.037 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 -0.883 0.618 0.519 0.00 0.00 -0.189 N ATOM 7 H LIG 1 -1.579 0.975 1.166 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.790 1.202 -0.715 0.00 0.00 +0.105 A ENDROOT TORSDOF 0 ENDMDL MODEL 484 REMARK Name = DCSD000517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.115 -0.807 2.541 0.00 0.00 +0.030 A ATOM 2 C LIG 1 -1.288 -0.030 1.724 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 -1.099 1.643 2.114 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.642 -0.605 0.633 0.00 0.00 +0.137 A ATOM 5 C LIG 1 -0.819 -1.957 0.358 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -1.652 -2.722 1.181 0.00 0.00 +0.140 A ATOM 7 S LIG 1 -1.814 -4.438 0.799 0.00 0.00 +0.080 S ATOM 8 O LIG 1 -2.857 -4.535 -0.202 0.00 0.00 -0.151 OA ATOM 9 O LIG 1 -0.485 -4.971 0.570 0.00 0.00 -0.151 OA ATOM 10 N LIG 1 -2.389 -5.046 2.289 0.00 0.00 -0.054 NA ATOM 11 H LIG 1 -1.689 -5.391 2.958 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -3.494 -4.276 2.888 0.00 0.00 +0.227 C ATOM 13 N LIG 1 -3.134 -2.899 3.143 0.00 0.00 -0.215 N ATOM 14 H LIG 1 -3.619 -2.406 3.884 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.323 -2.172 2.285 0.00 0.00 +0.086 A ENDROOT BRANCH 4 16 ATOM 16 S LIG 1 0.406 0.320 -0.423 0.00 0.00 +0.094 S ATOM 17 O LIG 1 0.016 1.719 -0.342 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.453 -0.348 -1.714 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 N LIG 1 1.909 0.119 0.362 0.00 0.00 +0.039 NA ATOM 20 H LIG 1 2.309 0.929 0.850 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 2.610 -0.483 -0.088 0.00 0.00 +0.000 HD ENDBRANCH 16 19 ENDBRANCH 4 16 TORSDOF 2 ENDMDL MODEL 485 REMARK Name = DCSD000520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.341 -0.104 2.162 0.00 0.00 -0.239 N ATOM 2 H LIG 1 -1.370 -0.086 3.175 0.00 0.00 -0.020 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -3.363 1.622 3.236 0.00 0.00 -0.110 A ATOM 4 C LIG 1 -2.759 1.868 1.991 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.771 1.019 1.474 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.194 1.289 0.241 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.631 2.410 -0.436 0.00 0.00 +0.100 A ATOM 8 N LIG 1 -2.581 3.254 0.028 0.00 0.00 -0.244 NA ATOM 9 C LIG 1 -3.139 2.989 1.224 0.00 0.00 +0.083 A ATOM 10 C LIG 1 -4.121 3.832 1.738 0.00 0.00 -0.083 A ATOM 11 C LIG 1 -4.721 3.587 2.976 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -5.930 4.658 3.572 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -4.342 2.481 3.726 0.00 0.00 +0.278 A ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.853 -1.301 1.517 0.00 0.00 +0.093 C ATOM 15 C LIG 1 -0.409 -2.308 2.573 0.00 0.00 +0.023 C BRANCH 14 16 ATOM 16 C LIG 1 -1.915 -1.911 0.592 0.00 0.00 +0.023 C BRANCH 16 17 ATOM 17 C LIG 1 -3.191 -2.308 1.342 0.00 0.00 +0.019 C BRANCH 17 18 ATOM 18 C LIG 1 -4.245 -2.856 0.387 0.00 0.00 +0.072 C BRANCH 18 19 ATOM 19 N LIG 1 -4.609 -1.887 -0.611 0.00 0.00 -0.271 NA BRANCH 19 20 ATOM 20 C LIG 1 -5.235 -2.528 -1.777 0.00 0.00 +0.072 C ATOM 21 C LIG 1 -4.309 -3.507 -2.415 0.00 0.00 +0.019 C ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -5.519 -0.869 -0.063 0.00 0.00 +0.108 C BRANCH 22 23 ATOM 23 C LIG 1 -5.451 0.386 -0.914 0.00 0.00 +0.199 C BRANCH 23 24 ATOM 24 O LIG 1 -6.358 1.354 -0.403 0.00 0.00 -0.219 OA ATOM 25 H LIG 1 -6.283 2.136 -0.973 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 486 REMARK Name = DCSD000521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.857 -0.275 3.632 0.00 0.00 +0.269 C ATOM 2 O LIG 1 3.876 0.109 3.029 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.804 -0.370 5.028 0.00 0.00 -0.167 N ATOM 4 H LIG 1 1.933 -0.637 5.474 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.103 A ATOM 9 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.074 A ATOM 10 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDBRANCH 1 9 BRANCH 3 11 ATOM 11 C LIG 1 3.913 -0.037 5.895 0.00 0.00 +0.298 C BRANCH 11 12 ATOM 12 O LIG 1 3.820 1.330 6.258 0.00 0.00 -0.194 OA ATOM 13 H LIG 1 4.576 1.523 6.839 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 487 REMARK Name = DCSD000522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.879 3.350 -0.832 0.00 0.00 +0.057 C ATOM 2 C LIG 1 -0.592 2.686 -0.332 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -1.050 2.091 1.136 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.673 0.608 1.500 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.792 -0.519 0.311 0.00 0.00 +0.016 C ATOM 6 C LIG 1 0.049 -1.863 0.523 0.00 0.00 +0.049 C ATOM 7 C LIG 1 1.558 -1.571 1.023 0.00 0.00 -0.039 C ATOM 8 C LIG 1 1.707 -0.374 1.755 0.00 0.00 +0.022 C ATOM 9 C LIG 1 2.550 -2.057 0.328 0.00 0.00 +0.029 C ATOM 10 C LIG 1 2.665 -2.854 -0.864 0.00 0.00 +0.176 C ATOM 11 O LIG 1 3.695 -3.226 -1.396 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 1.322 -3.124 -1.300 0.00 0.00 +0.113 C ATOM 13 C LIG 1 0.058 -2.742 -0.763 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -0.625 -2.724 1.654 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -0.383 0.197 -0.903 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.726 0.541 1.952 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -2.509 2.293 1.050 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.287 1.524 -1.159 0.00 0.00 -0.000 C ATOM 19 C LIG 1 0.566 3.696 -0.182 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.971 3.026 0.008 0.00 0.00 +0.007 C ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 -3.375 4.505 -2.612 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -2.010 4.056 -2.097 0.00 0.00 +0.151 C ATOM 23 O LIG 1 -1.106 4.359 -2.859 0.00 0.00 -0.296 OA ENDBRANCH 1 22 BRANCH 13 24 ATOM 24 O LIG 1 -1.113 -3.100 -1.381 0.00 0.00 -0.452 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.275 -4.444 -1.486 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -0.579 -5.380 -1.136 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -2.563 -4.864 -2.179 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 13 24 TORSDOF 3 ENDMDL MODEL 488 REMARK Name = DCSD000524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.847 0.241 0.245 0.00 0.00 +0.206 C ATOM 2 N UNK 1 -0.041 1.390 0.477 0.00 0.00 -0.206 NA ATOM 3 H UNK 1 0.104 2.057 -0.282 0.00 0.00 +0.000 HD ATOM 4 C UNK 1 -1.414 0.878 0.371 0.00 0.00 +0.092 C ATOM 5 C UNK 1 -1.321 -0.178 -0.707 0.00 0.00 +0.054 C ATOM 6 C UNK 1 0.009 -0.849 -0.408 0.00 0.00 +0.180 C ENDROOT BRANCH 1 7 ATOM 7 C UNK 1 1.909 0.750 -0.709 0.00 0.00 +0.383 C ATOM 8 O UNK 1 3.088 0.708 -0.259 0.00 0.00 -0.244 OA ATOM 9 O UNK 1 1.482 1.149 -1.827 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 6 10 ATOM 10 O UNK 1 -0.192 -1.944 0.470 0.00 0.00 -0.221 OA ATOM 11 H UNK 1 0.680 -2.341 0.632 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 489 REMARK Name = DCSD000526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 0.506 0.169 0.00 0.00 +0.206 C ATOM 2 O LIG 1 -0.162 1.434 0.974 0.00 0.00 -0.523 OA ATOM 3 N LIG 1 0.735 -0.467 0.011 0.00 0.00 -0.181 N ATOM 4 H LIG 1 0.638 -1.213 -0.667 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -1.298 0.325 -0.682 0.00 0.00 -0.101 N ATOM 6 H LIG 1 -2.085 0.965 -0.681 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -1.299 -0.463 -1.321 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 1.855 -0.362 0.848 0.00 0.00 -0.401 OA ATOM 9 H LIG 1 1.620 0.438 1.349 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 490 REMARK Name = DCSD000529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.826 1.358 0.643 0.00 0.00 +0.201 C ATOM 2 N LIG 1 0.818 0.787 1.423 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.096 0.154 0.563 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -1.117 -0.655 0.722 0.00 0.00 +0.301 C ATOM 5 O LIG 1 -1.571 -0.788 1.849 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -1.630 -1.192 -0.440 0.00 0.00 -0.184 NA ATOM 7 C LIG 1 -1.016 -0.946 -1.569 0.00 0.00 +0.203 C ATOM 8 N LIG 1 0.131 -0.192 -1.791 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.677 0.346 -0.758 0.00 0.00 +0.188 C ATOM 10 N LIG 1 1.786 1.128 -0.641 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 491 REMARK Name = DCSD000530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.612 2.191 -0.811 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -1.287 2.520 0.365 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -2.515 3.179 0.302 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -3.067 3.509 -0.935 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.392 3.180 -2.111 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -1.164 2.521 -2.048 0.00 0.00 -0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.981 3.534 -3.434 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -3.144 5.050 -3.619 0.00 0.00 +0.017 C BRANCH 7 9 ATOM 9 C LIG 1 -4.297 2.744 -3.636 0.00 0.00 +0.368 C ATOM 10 O LIG 1 -4.381 1.627 -3.053 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 -5.144 3.320 -4.379 0.00 0.00 -0.245 OA ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 -0.690 2.163 1.704 0.00 0.00 +0.026 C BRANCH 12 13 ATOM 13 C LIG 1 -1.109 0.773 2.223 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -0.496 0.529 3.604 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.689 -0.347 1.267 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 4 ENDMDL MODEL 492 REMARK Name = DCSD000532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.883 -3.155 -7.946 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -2.904 -1.985 -7.189 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.399 -1.952 -5.872 0.00 0.00 -0.007 A ATOM 4 C LIG 1 -2.489 -0.649 -5.122 0.00 0.00 +0.032 C ATOM 5 C LIG 1 -1.161 -0.245 -4.496 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -0.920 -0.918 -3.170 0.00 0.00 -0.007 A ATOM 7 C LIG 1 -1.006 -2.309 -2.994 0.00 0.00 +0.067 A ATOM 8 N LIG 1 -1.360 -3.232 -3.998 0.00 0.00 -0.213 N ATOM 9 H LIG 1 -1.199 -4.196 -3.717 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.736 -2.834 -1.710 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -0.380 -2.016 -0.639 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.282 -0.646 -0.825 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.546 -0.103 -2.081 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -1.885 -3.128 -5.301 0.00 0.00 +0.067 A ATOM 15 C LIG 1 -1.871 -4.300 -6.090 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -2.363 -4.315 -7.395 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 493 REMARK Name = DCSD000533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.838 -8.600 -0.516 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.647 -7.876 -0.531 0.00 0.00 +0.001 A ATOM 3 C LIG 1 1.627 -6.465 -0.422 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.296 -5.853 -0.454 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -0.077 -4.572 -0.374 0.00 0.00 +0.001 C ATOM 6 C LIG 1 0.720 -3.352 -0.228 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.116 -3.290 -0.141 0.00 0.00 +0.070 A ATOM 8 N LIG 1 2.992 -4.388 -0.176 0.00 0.00 -0.212 N ATOM 9 H LIG 1 3.967 -4.109 -0.098 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.721 -2.015 -0.001 0.00 0.00 +0.017 A ATOM 11 C LIG 1 1.976 -0.839 0.050 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.597 -0.906 -0.038 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.021 -2.147 -0.175 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.842 -5.780 -0.295 0.00 0.00 +0.070 A ATOM 15 C LIG 1 4.038 -6.540 -0.282 0.00 0.00 +0.017 A ATOM 16 C LIG 1 4.040 -7.929 -0.390 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 494 REMARK Name = DCSD000534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.780 6.894 2.304 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.872 6.154 1.127 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.727 5.601 0.526 0.00 0.00 +0.014 A ATOM 4 C LIG 1 2.916 4.919 -0.759 0.00 0.00 +0.001 C ATOM 5 C LIG 1 2.223 3.854 -1.177 0.00 0.00 +0.001 C ATOM 6 C LIG 1 1.168 3.188 -0.411 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.221 3.878 0.367 0.00 0.00 +0.059 A ATOM 8 N LIG 1 0.251 5.301 0.543 0.00 0.00 -0.225 N ATOM 9 C LIG 1 -0.894 6.131 0.406 0.00 0.00 +0.318 C ATOM 10 CL LIG 1 -2.283 5.447 -0.444 0.00 0.00 -0.022 Cl ATOM 11 O LIG 1 -0.906 7.312 0.760 0.00 0.00 -0.256 OA ATOM 12 C LIG 1 -0.778 3.139 1.032 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.858 1.752 0.903 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.060 1.079 0.109 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.064 1.791 -0.546 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.465 5.819 1.113 0.00 0.00 +0.059 A ATOM 17 C LIG 1 1.393 6.575 2.299 0.00 0.00 +0.015 A ATOM 18 C LIG 1 2.540 7.104 2.891 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 495 REMARK Name = DCSD000535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.204 0.763 0.304 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.848 1.236 0.097 0.00 0.00 +0.003 C ATOM 3 C LIG 1 0.829 0.357 0.063 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.568 0.739 -0.139 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -1.178 1.856 -0.320 0.00 0.00 -0.309 N ATOM 6 C LIG 1 -2.683 1.411 -0.456 0.00 0.00 +0.179 A ATOM 7 N LIG 1 -2.839 0.128 -0.349 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.560 -0.361 -0.150 0.00 0.00 +0.133 A ATOM 9 C LIG 1 -1.163 -1.641 0.022 0.00 0.00 +0.189 C ATOM 10 N LIG 1 0.175 -1.980 0.214 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 1.071 -1.085 0.233 0.00 0.00 +0.084 C ATOM 12 C LIG 1 2.344 -1.499 0.424 0.00 0.00 +0.019 C ATOM 13 C LIG 1 3.442 -0.549 0.461 0.00 0.00 +0.002 C ENDROOT BRANCH 9 14 ATOM 14 N LIG 1 -2.124 -2.629 0.004 0.00 0.00 -0.105 N ATOM 15 H LIG 1 -1.828 -3.565 0.131 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.066 -2.357 -0.134 0.00 0.00 +0.000 HD ENDBRANCH 9 14 BRANCH 5 17 ATOM 17 C LIG 1 -0.798 3.254 -0.409 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 -0.530 3.647 -1.864 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -0.022 5.085 -1.977 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.764 3.442 -2.743 0.00 0.00 +0.002 C ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 3 ENDMDL MODEL 496 REMARK Name = DCSD000536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -2.433 0.149 0.00 0.00 +0.264 C ATOM 2 O LIG 1 -0.409 -3.256 -0.403 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 -0.154 -0.940 0.022 0.00 0.00 -0.279 N ATOM 4 C LIG 1 -1.501 -0.490 -0.106 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.635 -1.457 -0.173 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.568 0.857 -0.185 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.178 1.320 -0.083 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.364 2.594 -0.084 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.750 2.720 0.059 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.570 1.586 0.208 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.023 0.301 0.209 0.00 0.00 +0.021 A ATOM 12 C LIG 1 0.655 0.202 0.050 0.00 0.00 +0.066 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.619 -2.426 2.255 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.523 -2.759 0.904 0.00 0.00 +0.057 A ATOM 15 C LIG 1 2.585 -3.401 0.267 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.743 -3.710 0.981 0.00 0.00 +0.011 A ATOM 17 C LIG 1 3.839 -3.377 2.332 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 5.267 -3.756 3.213 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 2.777 -2.735 2.969 0.00 0.00 +0.011 A ENDBRANCH 1 14 BRANCH 9 20 ATOM 20 O LIG 1 2.315 3.961 0.064 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 1.437 5.073 -0.090 0.00 0.00 +0.253 C ENDBRANCH 9 20 BRANCH 6 22 ATOM 22 C LIG 1 -2.716 1.782 -0.333 0.00 0.00 +0.141 C BRANCH 22 23 ATOM 23 C LIG 1 -2.973 2.050 -1.811 0.00 0.00 +0.369 C ATOM 24 O LIG 1 -2.879 3.261 -2.161 0.00 0.00 -0.245 OA ATOM 25 O LIG 1 -3.250 1.029 -2.501 0.00 0.00 -0.245 OA ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 4 ENDMDL MODEL 497 REMARK Name = DCSD000537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* I A 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 2 O4* I A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* I A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 4 C3* I A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 5 C2* I A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C ENDROOT BRANCH 1 9 ATOM 6 C2 I A 1 3.727 -1.879 2.717 0.00 0.00 +0.203 C ATOM 7 N3 I A 1 2.567 -1.367 2.146 0.00 0.00 -0.205 NA ATOM 8 C4 I A 1 2.157 -0.243 2.612 0.00 0.00 +0.171 A ATOM 9 N9 I A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 10 C8 I A 1 1.156 1.649 3.145 0.00 0.00 +0.182 A ATOM 11 N7 I A 1 2.277 1.553 3.981 0.00 0.00 -0.217 NA ATOM 12 C5 I A 1 2.879 0.444 3.680 0.00 0.00 +0.175 A ATOM 13 C6 I A 1 4.097 -0.165 4.229 0.00 0.00 +0.301 C ATOM 14 O6 I A 1 4.681 0.432 5.122 0.00 0.00 -0.263 OA ATOM 15 N1 I A 1 4.466 -1.372 3.671 0.00 0.00 -0.184 NA ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 O3* I A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* I A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O2* I A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* I A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C5* I A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* I A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* I A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 5 ENDMDL MODEL 498 REMARK Name = DCSD000538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* I A 1 -0.023 0.384 1.300 0.00 0.00 +0.278 C ATOM 2 O4* I A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* I A 1 -0.123 -1.270 -0.348 0.00 0.00 -0.039 C ATOM 4 C3* I A 1 -0.239 0.079 -1.034 0.00 0.00 +0.384 C ATOM 5 C2* I A 1 0.434 0.985 -0.025 0.00 0.00 +0.323 C ENDROOT BRANCH 1 9 ATOM 6 C2 I A 1 3.727 -1.879 2.717 0.00 0.00 +0.308 C ATOM 7 N3 I A 1 2.567 -1.367 2.146 0.00 0.00 -0.205 NA ATOM 8 C4 I A 1 2.157 -0.243 2.612 0.00 0.00 +0.171 A ATOM 9 N9 I A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 10 C8 I A 1 1.156 1.649 3.145 0.00 0.00 +0.271 A ATOM 11 N7 I A 1 2.277 1.553 3.981 0.00 0.00 -0.217 NA ATOM 12 C5 I A 1 2.879 0.444 3.680 0.00 0.00 +0.175 A ATOM 13 C6 I A 1 4.097 -0.165 4.229 0.00 0.00 +0.301 C ATOM 14 O6 I A 1 4.681 0.432 5.122 0.00 0.00 -0.263 OA ATOM 15 N1 I A 1 4.466 -1.372 3.671 0.00 0.00 -0.184 NA ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 O3* I A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* I A 1 1.350 -0.202 -2.109 0.00 0.00 +0.037 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O2* I A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* I A 1 -0.978 2.314 -0.041 0.00 0.00 -0.268 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C5* I A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.394 C BRANCH 20 21 ATOM 21 O5* I A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* I A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.168 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 5 ENDMDL MODEL 499 REMARK Name = DCSD000540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.196 -2.646 -0.595 0.00 0.00 +0.217 C ATOM 2 C LIG 1 2.741 -2.125 -1.930 0.00 0.00 +0.217 C ATOM 3 C LIG 1 2.784 -0.595 -2.014 0.00 0.00 +0.217 C ATOM 4 C LIG 1 1.450 0.040 -1.609 0.00 0.00 +0.217 C ATOM 5 C LIG 1 0.972 -0.446 -0.239 0.00 0.00 +0.217 C ATOM 6 C LIG 1 0.875 -1.973 -0.215 0.00 0.00 +0.217 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.946 -4.050 -0.715 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 1.278 -4.148 -1.408 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 4.078 -2.604 -2.104 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 4.589 -2.259 -1.358 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 11 ATOM 11 O LIG 1 3.071 -0.248 -3.373 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.352 -0.620 -3.905 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 4 13 ATOM 13 O LIG 1 1.579 1.460 -1.563 0.00 0.00 -0.217 OA ATOM 14 H LIG 1 0.701 1.808 -1.350 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 15 ATOM 15 O LIG 1 1.860 0.008 0.786 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 2.720 -0.393 0.596 0.00 0.00 +0.000 HD ENDBRANCH 5 15 BRANCH 6 17 ATOM 17 O LIG 1 0.497 -2.407 1.091 0.00 0.00 -0.217 OA ATOM 18 H LIG 1 -0.340 -1.962 1.296 0.00 0.00 +0.000 HD ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 500 REMARK Name = DCSD000542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.680 1.482 -3.622 0.00 0.00 +0.231 C ATOM 2 O LIG 1 1.117 0.565 -4.175 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 1.752 1.873 -2.318 0.00 0.00 -0.252 N ATOM 4 C LIG 1 2.444 3.143 -2.593 0.00 0.00 +0.215 C ATOM 5 S LIG 1 1.216 4.263 -1.940 0.00 0.00 +0.005 S ATOM 6 O LIG 1 0.149 4.453 -2.905 0.00 0.00 -0.172 OA ATOM 7 O LIG 1 1.870 5.405 -1.332 0.00 0.00 -0.172 OA ATOM 8 C LIG 1 0.622 3.119 -0.616 0.00 0.00 +0.139 C ATOM 9 C LIG 1 1.556 3.228 0.600 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -0.806 3.483 -0.209 0.00 0.00 +0.026 C ATOM 11 C LIG 1 0.697 1.752 -1.324 0.00 0.00 +0.196 C ATOM 12 C LIG 1 2.448 2.740 -4.072 0.00 0.00 +0.130 C ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 0.906 0.565 -0.409 0.00 0.00 +0.338 C ATOM 14 O LIG 1 0.134 0.244 0.484 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 2.067 -0.067 -0.740 0.00 0.00 -0.436 OA BRANCH 15 16 ATOM 16 C LIG 1 2.397 -1.220 0.050 0.00 0.00 +0.269 C ATOM 17 I LIG 1 4.232 -1.985 -0.676 0.00 0.00 -0.021 I ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 11 13 TORSDOF 3 ENDMDL MODEL 501 REMARK Name = DCSD000543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.737 3.195 -0.465 0.00 0.00 +0.067 A ATOM 2 C LIG 1 4.119 3.223 -0.274 0.00 0.00 +0.049 A ATOM 3 I LIG 1 5.256 1.429 -0.443 0.00 0.00 -0.041 I ATOM 4 C LIG 1 4.757 4.426 0.028 0.00 0.00 +0.065 A ATOM 5 C LIG 1 4.013 5.601 0.139 0.00 0.00 +0.049 A ATOM 6 I LIG 1 4.990 7.437 0.598 0.00 0.00 -0.041 I ATOM 7 C LIG 1 2.632 5.572 -0.052 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.994 4.369 -0.353 0.00 0.00 +0.040 A ATOM 9 I LIG 1 -0.115 4.327 -0.647 0.00 0.00 -0.042 I ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.058 1.913 -0.787 0.00 0.00 +0.266 C ATOM 11 O LIG 1 1.924 1.583 -1.962 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 1.639 1.161 0.300 0.00 0.00 -0.199 N ATOM 13 H LIG 1 1.841 1.469 1.245 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 0.986 -0.119 0.150 0.00 0.00 +0.151 C BRANCH 14 15 ATOM 15 C LIG 1 2.002 -1.261 0.131 0.00 0.00 +0.206 C BRANCH 15 16 ATOM 16 O LIG 1 2.759 -1.251 1.342 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 3.205 -0.392 1.378 0.00 0.00 +0.000 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 1.359 -2.636 -0.028 0.00 0.00 +0.217 C BRANCH 18 19 ATOM 19 O LIG 1 2.386 -3.623 -0.061 0.00 0.00 -0.217 OA ATOM 20 H LIG 1 1.943 -4.480 -0.162 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 7 21 ATOM 21 C LIG 1 1.852 6.806 0.065 0.00 0.00 +0.266 C ATOM 22 O LIG 1 1.380 7.142 1.160 0.00 0.00 -0.268 OA ATOM 23 N LIG 1 1.702 7.564 -1.097 0.00 0.00 -0.199 N ATOM 24 H LIG 1 2.165 7.269 -1.951 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 0.981 8.816 -1.138 0.00 0.00 +0.151 C BRANCH 25 26 ATOM 26 C LIG 1 1.906 9.998 -0.851 0.00 0.00 +0.206 C BRANCH 26 27 ATOM 27 O LIG 1 2.963 10.025 -1.812 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 3.437 9.185 -1.720 0.00 0.00 +0.000 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 1.190 11.345 -0.881 0.00 0.00 +0.217 C BRANCH 29 30 ATOM 30 O LIG 1 2.128 12.372 -0.576 0.00 0.00 -0.217 OA ATOM 31 H LIG 1 1.641 13.210 -0.604 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 7 21 BRANCH 4 32 ATOM 32 N LIG 1 6.146 4.454 0.219 0.00 0.00 -0.255 N ATOM 33 C LIG 1 7.076 4.681 -0.848 0.00 0.00 +0.230 C ATOM 34 O LIG 1 8.296 4.786 -0.694 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 6.533 4.760 -2.256 0.00 0.00 +0.095 C BRANCH 32 36 ATOM 36 C LIG 1 6.668 4.336 1.612 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 7.005 2.885 1.957 0.00 0.00 +0.205 C BRANCH 37 38 ATOM 38 O LIG 1 7.980 2.388 1.039 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 7.583 2.450 0.158 0.00 0.00 +0.000 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 7.541 2.712 3.375 0.00 0.00 +0.216 C BRANCH 40 41 ATOM 41 O LIG 1 7.798 1.329 3.604 0.00 0.00 -0.217 OA ATOM 42 H LIG 1 8.136 1.257 4.510 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 4 32 TORSDOF 18 ENDMDL MODEL 502 REMARK Name = DCSD000544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.011 -0.435 0.486 0.00 0.00 -0.191 N ATOM 2 C LIG 1 2.501 -1.738 0.495 0.00 0.00 +0.324 C ATOM 3 O LIG 1 3.103 -2.789 0.307 0.00 0.00 -0.251 OA ATOM 4 N LIG 1 1.088 -1.634 0.707 0.00 0.00 -0.187 N ATOM 5 C LIG 1 0.691 -0.251 0.808 0.00 0.00 +0.190 C ATOM 6 C LIG 1 0.098 -2.643 0.816 0.00 0.00 +0.331 C ATOM 7 O LIG 1 -1.096 -2.393 1.001 0.00 0.00 -0.250 OA ATOM 8 N LIG 1 0.595 -3.935 0.695 0.00 0.00 -0.190 N ATOM 9 H LIG 1 1.591 -4.064 0.543 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.993 0.487 0.663 0.00 0.00 +0.257 C ATOM 11 O LIG 1 2.046 1.708 0.740 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 19 ATOM 12 C LIG 1 4.748 1.102 -0.296 0.00 0.00 +0.027 A ATOM 13 C LIG 1 6.094 1.427 -0.466 0.00 0.00 +0.060 A ATOM 14 CL LIG 1 6.533 2.913 -1.216 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 7.084 0.548 -0.028 0.00 0.00 +0.023 A ATOM 16 C LIG 1 6.729 -0.655 0.581 0.00 0.00 +0.060 A ATOM 17 CL LIG 1 7.951 -1.740 1.121 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 5.383 -0.981 0.750 0.00 0.00 +0.027 A ATOM 19 C LIG 1 4.393 -0.102 0.311 0.00 0.00 +0.064 A ENDBRANCH 1 19 BRANCH 8 20 ATOM 20 C LIG 1 -0.252 -5.101 0.776 0.00 0.00 +0.097 C ATOM 21 C LIG 1 0.330 -6.196 -0.105 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -0.355 -5.543 2.229 0.00 0.00 +0.024 C ENDBRANCH 8 20 TORSDOF 2 ENDMDL MODEL 503 REMARK Name = DCSD000545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.740 -3.260 4.939 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -2.118 -3.470 3.613 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -2.243 -2.386 2.744 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.991 -1.093 3.201 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.613 -0.883 4.527 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.488 -1.967 5.396 0.00 0.00 -0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.645 -5.860 7.450 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.731 -4.781 6.570 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -1.611 -4.384 5.840 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.404 -5.067 5.990 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -0.317 -6.147 6.869 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -1.438 -6.543 7.599 0.00 0.00 -0.001 A BRANCH 10 13 ATOM 13 C LIG 1 0.781 -4.687 5.251 0.00 0.00 +0.044 A ATOM 14 N LIG 1 2.046 -4.859 5.716 0.00 0.00 -0.289 N ATOM 15 H LIG 1 2.377 -5.251 6.590 0.00 0.00 +0.000 HD ATOM 16 N LIG 1 2.927 -4.412 4.810 0.00 0.00 -0.218 NA ATOM 17 N LIG 1 2.187 -3.971 3.800 0.00 0.00 -0.218 NA ATOM 18 N LIG 1 0.845 -4.136 4.061 0.00 0.00 -0.289 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -2.125 0.074 2.265 0.00 0.00 +0.237 C BRANCH 19 20 ATOM 20 N LIG 1 -1.009 0.160 1.340 0.00 0.00 -0.137 N ATOM 21 C LIG 1 0.164 0.791 1.538 0.00 0.00 +0.301 C ATOM 22 N LIG 1 1.027 0.738 0.572 0.00 0.00 -0.067 NA ATOM 23 C LIG 1 0.367 -0.056 -0.490 0.00 0.00 +0.264 C ATOM 24 C LIG 1 0.252 0.765 -1.779 0.00 0.00 +0.061 C ATOM 25 C LIG 1 1.257 0.133 -2.736 0.00 0.00 +0.005 C ATOM 26 C LIG 1 1.247 -1.334 -2.345 0.00 0.00 +0.005 C ATOM 27 C LIG 1 1.207 -1.294 -0.823 0.00 0.00 +0.061 C ATOM 28 C LIG 1 -0.984 -0.412 0.097 0.00 0.00 +0.358 C ATOM 29 O LIG 1 -1.844 -1.080 -0.457 0.00 0.00 -0.242 OA BRANCH 21 30 ATOM 30 C LIG 1 0.441 1.514 2.817 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 1.799 2.204 2.770 0.00 0.00 +0.013 C BRANCH 31 32 ATOM 32 C LIG 1 2.095 3.008 4.039 0.00 0.00 +0.001 C ATOM 33 C LIG 1 3.425 3.738 3.936 0.00 0.00 +0.000 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 7 ENDMDL MODEL 504 REMARK Name = DCSD000547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.083 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.334 0.886 1.052 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.063 1.383 -0.105 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 3.401 1.193 1.704 0.00 0.00 -0.241 OA ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 505 REMARK Name = DCSD000548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.060 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.322 0.875 1.060 0.00 0.00 +0.284 C ATOM 8 O LIG 1 3.376 1.194 1.638 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 2.008 1.399 -0.191 0.00 0.00 -0.084 N ATOM 10 H LIG 1 2.620 2.062 -0.656 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.149 1.113 -0.647 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 506 REMARK Name = DCSD000549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.398 2.420 3.037 0.00 0.00 +0.002 A ATOM 2 C LIG 1 4.186 1.800 1.805 0.00 0.00 +0.013 A ATOM 3 C LIG 1 5.128 1.937 0.785 0.00 0.00 +0.044 A ATOM 4 C LIG 1 6.281 2.692 0.997 0.00 0.00 +0.234 A ATOM 5 C LIG 1 6.493 3.311 2.229 0.00 0.00 +0.234 A ATOM 6 C LIG 1 5.551 3.175 3.248 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 7.193 2.818 -0.007 0.00 0.00 -0.283 OA ATOM 8 H LIG 1 6.897 2.331 -0.792 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 7.615 4.051 2.448 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 7.608 4.411 3.349 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 2 11 ATOM 11 C LIG 1 2.938 0.980 1.576 0.00 0.00 +0.192 C BRANCH 11 12 ATOM 12 O LIG 1 2.167 1.607 0.551 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 2.728 1.628 -0.239 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 3.270 -0.458 1.168 0.00 0.00 +0.126 C BRANCH 14 15 ATOM 15 N LIG 1 2.046 -1.204 0.963 0.00 0.00 -0.216 NA ATOM 16 H LIG 1 1.498 -1.223 1.813 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 2.363 -2.605 0.596 0.00 0.00 +0.073 C ATOM 18 C LIG 1 1.159 -3.481 0.908 0.00 0.00 +0.019 C ATOM 19 C LIG 1 2.733 -2.662 -0.879 0.00 0.00 +0.019 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 11 TORSDOF 7 ENDMDL MODEL 507 REMARK Name = DCSD000550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.608 -0.197 -0.877 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.299 -1.339 -0.994 0.00 0.00 +0.069 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.203 -2.349 0.162 0.00 0.00 +0.384 C ATOM 4 O LIG 1 -0.756 -3.492 -0.142 0.00 0.00 -0.241 OA ATOM 5 O LIG 1 -1.599 -1.917 1.283 0.00 0.00 -0.241 OA ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 -2.181 -1.648 -2.168 0.00 0.00 +0.147 C BRANCH 6 7 ATOM 7 C LIG 1 -3.599 -1.900 -1.665 0.00 0.00 +0.369 C ATOM 8 O LIG 1 -4.062 -3.050 -1.913 0.00 0.00 -0.245 OA ATOM 9 O LIG 1 -4.141 -0.923 -1.076 0.00 0.00 -0.245 OA ENDBRANCH 6 7 ENDBRANCH 2 6 TORSDOF 3 ENDMDL MODEL 508 REMARK Name = DCSD000551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.093 -4.927 -0.946 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -4.033 -4.785 0.440 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -3.108 -3.911 1.012 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -2.244 -3.179 0.198 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.305 -3.321 -1.188 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.229 -4.195 -1.760 0.00 0.00 +0.038 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.321 -2.306 0.769 0.00 0.00 -0.304 N ATOM 8 C LIG 1 -1.604 -1.634 2.037 0.00 0.00 +0.112 C ATOM 9 C LIG 1 -0.853 -0.304 2.131 0.00 0.00 +0.112 C ATOM 10 N LIG 1 0.585 -0.501 1.947 0.00 0.00 -0.304 N ATOM 11 C LIG 1 1.025 -1.644 1.147 0.00 0.00 +0.112 C ATOM 12 C LIG 1 -0.040 -2.033 0.118 0.00 0.00 +0.112 C BRANCH 10 13 ATOM 13 C LIG 1 1.508 0.373 2.517 0.00 0.00 +0.048 A ATOM 14 C LIG 1 1.169 1.712 2.715 0.00 0.00 +0.016 A ATOM 15 C LIG 1 2.093 2.587 3.286 0.00 0.00 +0.019 A ATOM 16 C LIG 1 3.355 2.124 3.658 0.00 0.00 +0.070 A ATOM 17 C LIG 1 3.693 0.785 3.460 0.00 0.00 +0.019 A ATOM 18 C LIG 1 2.770 -0.090 2.889 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 N LIG 1 4.277 2.998 4.227 0.00 0.00 -0.240 N ATOM 20 C LIG 1 5.678 2.827 4.726 0.00 0.00 +0.352 A ATOM 21 O LIG 1 6.333 1.806 4.729 0.00 0.00 -0.244 OA ATOM 22 N LIG 1 6.117 4.178 5.227 0.00 0.00 -0.202 N ATOM 23 N LIG 1 5.096 5.048 5.047 0.00 0.00 -0.144 NA ATOM 24 C LIG 1 4.083 4.250 4.460 0.00 0.00 +0.207 A BRANCH 22 25 ATOM 25 C LIG 1 7.407 4.482 5.800 0.00 0.00 +0.110 C ATOM 26 C LIG 1 8.076 5.519 4.912 0.00 0.00 +0.026 C BRANCH 25 27 ATOM 27 C LIG 1 7.208 5.000 7.225 0.00 0.00 +0.025 C ATOM 28 C LIG 1 6.485 3.995 8.111 0.00 0.00 +0.002 C ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 29 ATOM 29 O LIG 1 -5.002 -5.786 -1.508 0.00 0.00 -0.473 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.217 -5.987 -0.801 0.00 0.00 +0.237 C BRANCH 30 33 ATOM 31 C LIG 1 -8.945 -5.235 -3.016 0.00 0.00 +0.232 C ATOM 32 O LIG 1 -7.560 -5.141 -2.627 0.00 0.00 -0.325 OA ATOM 33 C LIG 1 -7.322 -6.277 -1.794 0.00 0.00 +0.191 C ATOM 34 C LIG 1 -8.667 -6.521 -1.159 0.00 0.00 +0.178 C ATOM 35 O LIG 1 -9.574 -6.268 -2.231 0.00 0.00 -0.327 OA BRANCH 31 37 ATOM 36 C LIG 1 -8.904 -2.831 -2.312 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -9.646 -3.900 -2.813 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -10.997 -3.730 -3.117 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -11.947 -5.029 -3.741 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -11.605 -2.490 -2.920 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -10.863 -1.421 -2.418 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -11.614 0.108 -2.173 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -9.512 -1.591 -2.114 0.00 0.00 +0.011 A ENDBRANCH 31 37 BRANCH 31 44 ATOM 44 C LIG 1 -9.010 -5.653 -4.485 0.00 0.00 +0.190 C BRANCH 44 45 ATOM 45 N LIG 1 -8.381 -4.618 -5.303 0.00 0.00 -0.225 N ATOM 46 N LIG 1 -9.083 -3.607 -5.811 0.00 0.00 -0.145 NA ATOM 47 C LIG 1 -8.067 -2.946 -6.470 0.00 0.00 +0.221 C ATOM 48 N LIG 1 -6.844 -3.387 -6.454 0.00 0.00 -0.201 NA ATOM 49 C LIG 1 -6.969 -4.586 -5.640 0.00 0.00 +0.197 C ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11 ENDMDL MODEL 509 REMARK Name = DCSD000552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.245 3.103 -0.225 0.00 0.00 +0.234 C ATOM 2 C LIG 1 4.978 1.589 -0.282 0.00 0.00 +0.165 C ATOM 3 O LIG 1 3.572 1.317 -0.320 0.00 0.00 -0.328 OA ATOM 4 C LIG 1 2.947 1.855 -1.487 0.00 0.00 +0.254 C ATOM 5 C LIG 1 3.038 3.387 -1.497 0.00 0.00 +0.152 C ATOM 6 C LIG 1 5.576 0.826 0.894 0.00 0.00 +0.037 C ATOM 7 C LIG 1 4.502 3.829 -1.354 0.00 0.00 +0.078 C ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.224 3.956 -0.417 0.00 0.00 -0.127 NA ATOM 9 H LIG 1 2.449 4.871 -0.101 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.370 3.499 -0.192 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 N LIG 1 4.843 3.656 1.054 0.00 0.00 -0.024 N ATOM 12 H LIG 1 4.065 3.198 1.515 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 5.449 4.735 1.649 0.00 0.00 +0.493 C ATOM 14 N LIG 1 6.447 5.416 1.180 0.00 0.00 +0.205 NA ATOM 15 H LIG 1 6.753 5.047 0.274 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 16 C LIG 1 4.915 5.195 2.988 0.00 0.00 +0.477 C ATOM 17 O LIG 1 3.940 4.538 3.457 0.00 0.00 -0.232 OA ATOM 18 O LIG 1 5.506 6.193 3.495 0.00 0.00 -0.232 OA ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 O LIG 1 1.579 1.460 -1.563 0.00 0.00 -0.327 OA BRANCH 19 20 ATOM 20 C LIG 1 1.434 0.220 -2.254 0.00 0.00 +0.183 C ATOM 21 C LIG 1 0.226 -0.546 -1.707 0.00 0.00 +0.214 C ATOM 22 C LIG 1 -0.065 -1.814 -2.517 0.00 0.00 +0.217 C ATOM 23 C LIG 1 -0.132 -1.567 -4.029 0.00 0.00 +0.217 C ATOM 24 C LIG 1 1.081 -0.781 -4.534 0.00 0.00 +0.217 C ATOM 25 C LIG 1 1.302 0.514 -3.749 0.00 0.00 +0.214 C BRANCH 21 26 ATOM 26 O LIG 1 0.503 -0.952 -0.362 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 1.273 -1.536 -0.408 0.00 0.00 +0.000 HD ENDBRANCH 21 26 BRANCH 22 28 ATOM 28 O LIG 1 -1.326 -2.328 -2.075 0.00 0.00 -0.217 OA ATOM 29 H LIG 1 -1.985 -1.653 -2.293 0.00 0.00 +0.000 HD ENDBRANCH 22 28 BRANCH 23 30 ATOM 30 O LIG 1 -0.138 -2.830 -4.703 0.00 0.00 -0.217 OA ATOM 31 H LIG 1 0.696 -3.264 -4.472 0.00 0.00 +0.000 HD ENDBRANCH 23 30 BRANCH 24 32 ATOM 32 O LIG 1 0.889 -0.476 -5.915 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 1.673 0.019 -6.198 0.00 0.00 +0.000 HD ENDBRANCH 24 32 BRANCH 25 34 ATOM 34 O LIG 1 0.221 1.422 -3.983 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 -0.580 0.971 -3.682 0.00 0.00 +0.000 HD ENDBRANCH 25 34 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 11 ENDMDL MODEL 510 REMARK Name = DCSD000553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.074 -6.358 -4.311 0.00 0.00 +0.230 C ATOM 2 O LIG 1 -5.015 -5.431 -3.998 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -3.803 -6.164 -4.187 0.00 0.00 +0.191 C ATOM 4 C LIG 1 -4.206 -7.580 -3.864 0.00 0.00 +0.178 C ATOM 5 O LIG 1 -5.507 -7.678 -4.441 0.00 0.00 -0.327 OA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -7.860 -7.504 -2.977 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -7.140 -6.335 -3.225 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -7.404 -5.183 -2.483 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -6.532 -3.719 -2.760 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -8.387 -5.201 -1.494 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -9.106 -6.370 -1.246 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -10.321 -6.391 -0.027 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -8.843 -7.521 -1.988 0.00 0.00 +0.011 A ENDBRANCH 1 7 BRANCH 3 14 ATOM 14 C LIG 1 -2.708 -5.617 -3.296 0.00 0.00 +0.237 C BRANCH 14 15 ATOM 15 O LIG 1 -2.403 -4.283 -3.700 0.00 0.00 -0.473 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.976 -3.426 -2.733 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -2.245 -2.062 -2.841 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -1.807 -1.183 -1.850 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -1.099 -1.669 -0.751 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -0.829 -3.033 -0.642 0.00 0.00 +0.018 A ATOM 21 C LIG 1 -1.268 -3.912 -1.633 0.00 0.00 +0.038 A BRANCH 19 22 ATOM 22 N LIG 1 -0.661 -0.792 0.238 0.00 0.00 -0.304 N ATOM 23 C LIG 1 -0.289 0.586 -0.095 0.00 0.00 +0.112 C ATOM 24 C LIG 1 0.704 1.138 0.926 0.00 0.00 +0.115 C ATOM 25 N LIG 1 0.181 1.071 2.288 0.00 0.00 -0.276 N ATOM 26 C LIG 1 -0.709 -0.053 2.589 0.00 0.00 +0.115 C ATOM 27 C LIG 1 0.535 2.056 3.210 0.00 0.00 +0.226 C ATOM 28 O LIG 1 1.284 3.003 2.958 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 -0.051 1.916 4.594 0.00 0.00 +0.095 C ATOM 30 C LIG 1 -0.522 -1.229 1.630 0.00 0.00 +0.112 C ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 BRANCH 1 31 ATOM 31 C LIG 1 -6.679 -5.970 -5.659 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 -5.625 -5.970 -6.672 0.00 0.00 -0.302 N ATOM 33 C LIG 1 -5.255 -7.153 -7.467 0.00 0.00 +0.098 C ATOM 34 C LIG 1 -4.165 -6.519 -8.279 0.00 0.00 +0.119 C ATOM 35 N LIG 1 -3.970 -5.270 -8.003 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 -4.883 -4.982 -7.018 0.00 0.00 +0.179 C ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 7 ENDMDL MODEL 511 REMARK Name = DCSD000554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.038 1.037 1.958 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.870 0.313 1.720 0.00 0.00 -0.241 A ATOM 3 C LIG 1 -0.338 0.215 0.422 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.927 -0.533 0.183 0.00 0.00 -0.007 C ATOM 5 C LIG 1 0.927 -1.824 0.544 0.00 0.00 -0.041 C ATOM 6 C LIG 1 -0.279 -2.511 1.124 0.00 0.00 +0.816 C ATOM 7 C LIG 1 -0.583 -3.800 0.352 0.00 0.00 +0.076 C ATOM 8 N LIG 1 0.597 -4.680 0.289 0.00 0.00 -0.271 NA ATOM 9 C LIG 1 0.270 -5.924 -0.407 0.00 0.00 +0.090 C ATOM 10 C LIG 1 1.726 -4.003 -0.370 0.00 0.00 +0.076 C ATOM 11 C LIG 1 2.122 -2.722 0.372 0.00 0.00 -0.442 C ATOM 12 C LIG 1 2.084 0.081 -0.432 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.020 1.012 -1.458 0.00 0.00 +0.064 A ATOM 14 S LIG 1 3.584 1.582 -1.889 0.00 0.00 -0.084 S ATOM 15 C LIG 1 4.347 0.576 -0.744 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.873 1.537 -2.192 0.00 0.00 +0.183 C ATOM 17 O LIG 1 0.933 2.513 -2.942 0.00 0.00 -0.290 OA ATOM 18 C LIG 1 -0.447 0.805 -2.043 0.00 0.00 +0.189 C ATOM 19 C LIG 1 3.438 -0.171 -0.031 0.00 0.00 -0.233 A ATOM 20 C LIG 1 -0.990 0.873 -0.640 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -2.163 1.601 -0.385 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.684 1.680 0.906 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 512 REMARK Name = DCSD000555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.482 0.420 0.068 0.00 0.00 +0.268 C ATOM 2 O LIG 1 0.645 1.025 1.053 0.00 0.00 -0.329 OA ATOM 3 C LIG 1 -0.689 1.318 0.607 0.00 0.00 +0.146 C ATOM 4 C LIG 1 -1.508 1.569 1.869 0.00 0.00 +0.035 C ATOM 5 C LIG 1 -1.298 0.178 -0.233 0.00 0.00 +0.162 C ATOM 6 C LIG 1 -0.543 -1.128 0.019 0.00 0.00 +0.123 C ATOM 7 C LIG 1 0.947 -0.968 -0.325 0.00 0.00 +0.225 C ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.122 -2.224 -0.762 0.00 0.00 -0.267 NA ATOM 9 C LIG 1 -0.356 -3.452 -0.559 0.00 0.00 +0.090 C ATOM 10 C LIG 1 -2.522 -2.424 -0.395 0.00 0.00 +0.090 C ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 O LIG 1 1.659 -1.967 0.411 0.00 0.00 -0.216 OA ATOM 12 H LIG 1 2.594 -1.855 0.187 0.00 0.00 +0.000 HD ENDBRANCH 7 11 BRANCH 5 13 ATOM 13 O LIG 1 -1.189 0.546 -1.612 0.00 0.00 -0.329 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.324 1.281 -2.046 0.00 0.00 +0.238 C ATOM 15 O LIG 1 -3.328 0.394 -2.537 0.00 0.00 -0.329 OA ATOM 16 C LIG 1 -4.509 1.082 -2.967 0.00 0.00 +0.160 C ATOM 17 C LIG 1 -5.539 0.024 -3.350 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -4.178 2.032 -4.132 0.00 0.00 +0.223 C ATOM 19 C LIG 1 -3.050 3.010 -3.748 0.00 0.00 +0.170 C ATOM 20 C LIG 1 -2.580 3.871 -4.923 0.00 0.00 +0.037 C ATOM 21 C LIG 1 -1.864 2.247 -3.142 0.00 0.00 +0.095 C BRANCH 19 22 ATOM 22 O LIG 1 -3.548 3.899 -2.740 0.00 0.00 -0.222 OA ATOM 23 H LIG 1 -4.293 4.369 -3.142 0.00 0.00 +0.000 HD ENDBRANCH 19 22 BRANCH 18 24 ATOM 24 O LIG 1 -3.790 1.248 -5.260 0.00 0.00 -0.447 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.595 1.354 -6.361 0.00 0.00 +0.317 C ATOM 26 O LIG 1 -5.597 2.051 -6.447 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.074 0.439 -7.448 0.00 0.00 +0.110 C BRANCH 27 28 ATOM 28 C LIG 1 -4.448 0.907 -8.863 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -3.929 -0.092 -9.899 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -3.884 2.299 -9.159 0.00 0.00 +0.001 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 13 14 ENDBRANCH 5 13 BRANCH 1 31 ATOM 31 O LIG 1 1.617 1.231 -1.096 0.00 0.00 -0.329 OA BRANCH 31 42 ATOM 32 C LIG 1 6.046 5.282 -5.359 0.00 0.00 -0.005 C ATOM 33 C LIG 1 7.216 4.708 -5.040 0.00 0.00 -0.022 C ATOM 34 C LIG 1 8.286 5.398 -4.239 0.00 0.00 +0.070 C ATOM 35 C LIG 1 8.728 4.527 -3.052 0.00 0.00 +0.173 C ATOM 36 O LIG 1 7.577 4.270 -2.213 0.00 0.00 -0.452 OA ATOM 37 C LIG 1 7.581 3.116 -1.486 0.00 0.00 +0.320 C ATOM 38 O LIG 1 8.490 2.298 -1.433 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 6.263 2.943 -0.764 0.00 0.00 +0.145 C ATOM 40 C LIG 1 5.325 2.025 -1.555 0.00 0.00 +0.192 C ATOM 41 C LIG 1 3.885 2.055 -1.013 0.00 0.00 +0.173 C ATOM 42 C LIG 1 2.911 1.066 -1.692 0.00 0.00 +0.148 C ATOM 43 C LIG 1 2.756 1.214 -3.232 0.00 0.00 +0.038 C ATOM 44 C LIG 1 2.200 2.604 -3.626 0.00 0.00 +0.006 C ATOM 45 C LIG 1 1.994 2.876 -5.138 0.00 0.00 +0.035 C ATOM 46 C LIG 1 1.401 4.287 -5.308 0.00 0.00 +0.003 C ATOM 47 C LIG 1 3.258 2.672 -6.013 0.00 0.00 +0.174 C ATOM 48 C LIG 1 4.458 3.435 -5.522 0.00 0.00 +0.006 C ATOM 49 C LIG 1 9.791 5.242 -2.225 0.00 0.00 +0.048 C ATOM 50 C LIG 1 4.947 4.592 -5.997 0.00 0.00 -0.002 C BRANCH 47 51 ATOM 51 O LIG 1 2.974 3.010 -7.371 0.00 0.00 -0.218 OA ATOM 52 H LIG 1 2.197 2.489 -7.626 0.00 0.00 +0.000 HD ENDBRANCH 47 51 BRANCH 41 53 ATOM 53 O LIG 1 3.376 3.381 -1.213 0.00 0.00 -0.348 OA ATOM 54 C LIG 1 2.272 3.635 -0.364 0.00 0.00 +0.174 C ENDBRANCH 41 53 BRANCH 40 55 ATOM 55 O LIG 1 5.848 0.698 -1.475 0.00 0.00 -0.220 OA ATOM 56 H LIG 1 6.734 0.730 -1.866 0.00 0.00 +0.000 HD ENDBRANCH 40 55 BRANCH 43 57 ATOM 57 C LIG 1 1.855 0.092 -3.769 0.00 0.00 +0.075 C BRANCH 57 58 ATOM 58 C LIG 1 2.581 -1.219 -3.858 0.00 0.00 +0.207 C ATOM 59 O LIG 1 3.749 -1.408 -3.537 0.00 0.00 -0.288 OA ENDBRANCH 57 58 ENDBRANCH 43 57 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 16 ENDMDL MODEL 513 REMARK Name = DCSD000556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.100 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.285 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.261 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.193 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.177 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.636 -1.171 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.885 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 6 10 ATOM 10 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.891 0.571 -0.654 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 2 13 ATOM 13 O LIG 1 0.965 1.702 4.062 0.00 0.00 -0.265 OA ATOM 14 H LIG 1 1.690 2.131 3.585 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 514 REMARK Name = DCSD000557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 0.561 -0.471 0.818 0.00 0.00 +0.048 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 -1.904 -0.371 4.340 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 -1.998 0.649 3.394 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 -1.198 0.617 2.251 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 -0.304 -0.436 2.055 0.00 0.00 -0.021 A ATOM 6 CD1 PHE A 1 -0.211 -1.457 3.002 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 -1.010 -1.424 4.144 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 1.911 0.240 1.007 0.00 0.00 +0.129 C BRANCH 8 9 ATOM 9 N PHE A 1 2.888 -0.255 0.060 0.00 0.00 -0.130 NA ATOM 10 H1 PHE A 1 3.668 0.329 -0.176 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 2.877 -1.229 -0.178 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 1.748 1.753 0.846 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 O PHE A 1 3.004 2.389 1.059 0.00 0.00 -0.219 OA ATOM 14 H PHE A 1 2.855 3.341 0.948 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 515 REMARK Name = DCSD000558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.147 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.392 -1.240 4.659 0.00 0.00 -0.125 NA ATOM 9 H1 LIG 1 -0.243 -1.812 4.141 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 0.191 -0.935 5.589 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.419 0.128 4.812 0.00 0.00 +0.205 C BRANCH 11 12 ATOM 12 O LIG 1 3.781 0.215 4.405 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 4.151 1.001 4.838 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 516 REMARK Name = DCSD000559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 517 REMARK Name = DCSD000560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 518 REMARK Name = DCSD000561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.483 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.205 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 -0.439 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 -0.457 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.561 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.144 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 519 REMARK Name = DCSD000562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 0.734 0.454 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.716 1.778 1.078 0.00 0.00 +0.099 A ATOM 3 C LIG 1 2.097 2.803 1.676 0.00 0.00 +0.109 A ATOM 4 N LIG 1 0.724 2.870 1.699 0.00 0.00 -0.206 N ATOM 5 H LIG 1 0.290 3.664 2.162 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.100 1.914 1.126 0.00 0.00 +0.279 A ATOM 7 O LIG 1 -1.327 1.964 1.140 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 0.600 0.774 0.463 0.00 0.00 +0.063 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.217 1.697 1.048 0.00 0.00 +0.389 C ATOM 10 O LIG 1 4.697 0.684 0.456 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.827 2.651 1.617 0.00 0.00 -0.240 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 520 REMARK Name = DCSD000563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.465 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.116 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 -0.442 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 -0.454 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.576 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.042 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.195 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 521 REMARK Name = DCSD000565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.120 NA ATOM 3 H1 ASP A 1 -2.893 -1.879 1.220 0.00 0.00 +0.000 HD ATOM 4 H2 ASP A 1 -1.177 -1.600 1.396 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASP A 1 -3.496 0.128 -0.384 0.00 0.00 +0.382 C ATOM 6 OXT ASP A 1 -4.071 -0.224 -1.451 0.00 0.00 -0.244 OA ATOM 7 O ASP A 1 -3.921 0.886 0.536 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASP A 1 -0.951 0.547 -0.057 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 CG ASP A 1 -0.721 1.502 -1.238 0.00 0.00 +0.367 C ATOM 10 OD2 ASP A 1 -0.304 2.648 -0.900 0.00 0.00 -0.246 OA ATOM 11 OD1 ASP A 1 -0.968 1.050 -2.389 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 522 REMARK Name = DCSD000566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.081 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.053 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.549 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.549 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.171 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.171 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 523 REMARK Name = DCSD000567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.030 A ATOM 4 I LIG 1 4.422 -2.537 3.076 0.00 0.00 -0.043 I ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.012 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.362 0.113 2.656 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -0.787 -0.272 3.754 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.897 1.157 1.952 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 -2.014 1.830 2.541 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 524 REMARK Name = DCSD000568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 -0.052 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.398 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 -0.391 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.053 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.549 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.549 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 -0.343 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.456 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.710 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 525 REMARK Name = DCSD000569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 0.214 -0.356 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.171 1.625 -0.999 0.00 0.00 +0.000 C ATOM 3 O LIG 1 1.231 2.404 -0.670 0.00 0.00 +0.000 OA ATOM 4 O LIG 1 3.153 1.845 -1.766 0.00 0.00 +0.000 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 3.330 0.019 0.383 0.00 0.00 +0.000 OA ATOM 6 H LIG 1 3.272 -0.867 0.771 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.932 -0.003 0.581 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 0.791 -1.369 1.271 0.00 0.00 +0.000 C ATOM 9 O LIG 1 1.651 -2.244 0.978 0.00 0.00 -0.500 OA ATOM 10 O LIG 1 -0.198 -1.450 2.057 0.00 0.00 -0.500 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 2.096 -0.744 -1.560 0.00 0.00 -1.000 C BRANCH 11 12 ATOM 12 C LIG 1 0.716 -0.903 -2.210 0.00 0.00 +0.000 C ATOM 13 O LIG 1 0.225 -2.066 -2.163 0.00 0.00 -0.500 OA ATOM 14 O LIG 1 0.247 0.150 -2.726 0.00 0.00 -0.500 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 526 REMARK Name = DCSD000570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 SG CYS A 1 -0.317 1.685 -1.671 0.00 0.00 -0.080 S ENDROOT BRANCH 1 2 ATOM 2 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 2 3 ATOM 3 CA CYS A 1 -1.907 -0.074 -0.161 0.00 0.00 +0.206 C BRANCH 3 4 ATOM 4 C CYS A 1 -3.245 0.602 -0.524 0.00 0.00 +0.383 C ATOM 5 OXT CYS A 1 -3.783 0.213 -1.599 0.00 0.00 -0.244 OA ATOM 6 O CYS A 1 -3.668 1.451 0.313 0.00 0.00 -0.244 OA ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 N CYS A 1 -2.006 -0.897 1.026 0.00 0.00 -0.120 NA ATOM 8 H1 CYS A 1 -2.884 -1.334 1.238 0.00 0.00 +0.000 HD ATOM 9 H2 CYS A 1 -1.161 -1.177 1.490 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 SG CYS A 1 0.663 0.199 -2.696 0.00 0.00 -0.080 S BRANCH 10 11 ATOM 11 CB CYS A 1 2.383 0.494 -2.221 0.00 0.00 +0.099 C BRANCH 11 12 ATOM 12 CA CYS A 1 3.049 1.630 -3.003 0.00 0.00 +0.206 C BRANCH 12 13 ATOM 13 N CYS A 1 4.323 1.990 -2.418 0.00 0.00 -0.120 NA ATOM 14 H1 CYS A 1 4.978 2.509 -2.973 0.00 0.00 +0.000 HD ATOM 15 H2 CYS A 1 4.442 1.895 -1.427 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C CYS A 1 3.132 1.438 -4.532 0.00 0.00 +0.383 C ATOM 17 OXT CYS A 1 2.503 2.286 -5.227 0.00 0.00 -0.244 OA ATOM 18 O CYS A 1 3.847 0.469 -4.918 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 527 REMARK Name = DCSD000571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 11 ATOM 8 C LIG 1 3.527 -5.139 -1.968 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.871 -5.101 -0.738 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.813 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.068 -3.402 -2.801 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.126 -4.290 -3.000 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 14 15 ATOM 15 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 16 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.849 2.215 1.356 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.912 3.074 1.635 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.426 3.897 0.632 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.876 3.860 -0.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.813 3.001 -0.928 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 528 REMARK Name = DCSD000573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.074 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.419 C ATOM 8 F LIG 1 4.212 -3.575 0.154 0.00 0.00 -0.166 F ATOM 9 F LIG 1 5.278 -1.681 0.204 0.00 0.00 -0.166 F ATOM 10 F LIG 1 3.983 -2.150 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.175 N ATOM 12 H LIG 1 -0.280 0.037 3.654 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -1.446 0.732 2.087 0.00 0.00 +0.273 C ATOM 14 O LIG 1 -1.640 0.877 0.882 0.00 0.00 -0.268 OA BRANCH 13 15 ATOM 15 C LIG 1 -2.394 1.271 3.077 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -3.562 1.935 2.813 0.00 0.00 +0.159 A ATOM 17 O LIG 1 -4.165 2.280 3.979 0.00 0.00 -0.358 OA ATOM 18 N LIG 1 -3.389 1.840 5.045 0.00 0.00 -0.076 NA ATOM 19 C LIG 1 -4.257 2.329 1.580 0.00 0.00 +0.075 C ATOM 20 C LIG 1 -2.337 1.241 4.481 0.00 0.00 +0.148 A ENDBRANCH 13 15 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 529 REMARK Name = DCSD000574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.151 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.918 -1.633 0.606 0.00 0.00 +0.068 A ATOM 3 C LIG 1 2.922 -0.268 0.892 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.845 0.307 1.566 0.00 0.00 -0.001 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.760 -1.849 1.669 0.00 0.00 -0.001 A ATOM 7 C LIG 1 1.837 -2.424 0.994 0.00 0.00 +0.010 A BRANCH 2 8 ATOM 8 C LIG 1 4.022 -2.221 -0.085 0.00 0.00 +0.100 C ATOM 9 N LIG 1 4.919 -2.699 -0.645 0.00 0.00 -0.191 NA ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -1.474 0.675 1.756 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.147 1.104 0.469 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.141 1.604 -0.372 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.461 1.676 0.073 0.00 0.00 +0.068 A ATOM 14 C LIG 1 -3.787 1.248 1.359 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -2.794 0.747 2.201 0.00 0.00 -0.001 A BRANCH 13 16 ATOM 16 C LIG 1 -4.478 2.188 -0.790 0.00 0.00 +0.100 C ATOM 17 N LIG 1 -5.305 2.603 -1.490 0.00 0.00 -0.191 NA ENDBRANCH 13 16 ENDBRANCH 1 10 BRANCH 1 18 ATOM 18 N LIG 1 0.060 1.196 3.600 0.00 0.00 -0.224 N ATOM 19 N LIG 1 0.123 2.457 3.205 0.00 0.00 -0.145 NA ATOM 20 C LIG 1 0.576 3.013 4.383 0.00 0.00 +0.221 C ATOM 21 N LIG 1 0.801 2.287 5.438 0.00 0.00 -0.201 NA ATOM 22 C LIG 1 0.456 0.956 4.965 0.00 0.00 +0.198 C ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 530 REMARK Name = DCSD000575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.600 1.311 -2.866 0.00 0.00 +0.000 N ATOM 2 H UNK A 0 1.675 2.325 -2.749 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 3 C UNK A 0 -1.780 1.260 -4.354 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 -1.964 -0.110 -4.546 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 -0.960 -1.006 -4.179 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 0.227 -0.533 -3.619 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 0.410 0.836 -3.427 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.594 1.733 -3.795 0.00 0.00 +0.000 A BRANCH 4 9 ATOM 9 C UNK A 0 -3.201 -0.603 -5.130 0.00 0.00 +0.000 C ATOM 10 O UNK A 0 -4.253 0.052 -5.025 0.00 0.00 +0.000 OA ATOM 11 N GLU A 1 -3.137 -1.819 -5.821 0.00 0.00 +0.000 N ATOM 12 H GLU A 1 -2.240 -2.281 -5.931 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 CA GLU A 1 -4.274 -2.427 -6.475 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C GLU A 1 -4.180 -3.960 -6.370 0.00 0.00 +0.000 C ATOM 15 OXT GLU A 1 -5.098 -4.493 -5.680 0.00 0.00 -0.500 OA ATOM 16 O GLU A 1 -3.212 -4.507 -6.967 0.00 0.00 -0.500 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLU A 1 -4.409 -1.930 -7.921 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 CG GLU A 1 -5.685 -2.408 -8.616 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 CD GLU A 1 -7.007 -2.047 -7.931 0.00 0.00 +0.000 C ATOM 20 OE2 GLU A 1 -7.010 -0.914 -7.368 0.00 0.00 -0.500 OA ATOM 21 OE1 GLU A 1 -7.933 -2.900 -8.017 0.00 0.00 -0.500 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C UNK A 0 2.683 0.484 -2.459 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C UNK A 0 3.797 1.354 -1.866 0.00 0.00 +0.000 C ATOM 24 N UNK A 0 3.427 1.833 -0.521 0.00 0.00 +0.000 N ATOM 25 C UNK A 0 2.684 3.006 -0.411 0.00 0.00 +0.000 C ATOM 26 O UNK A 0 2.287 3.715 -1.332 0.00 0.00 +0.000 OA ATOM 27 C UNK A 0 3.794 1.011 0.594 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 3.358 1.226 1.895 0.00 0.00 +0.000 A ATOM 29 N UNK A 0 3.675 0.437 2.944 0.00 0.00 +0.000 NA ATOM 30 C UNK A 0 4.457 -0.609 2.648 0.00 0.00 +0.000 A ATOM 31 N UNK A 0 4.949 -0.928 1.438 0.00 0.00 +0.000 NA ATOM 32 C UNK A 0 4.625 -0.103 0.411 0.00 0.00 +0.000 A ATOM 33 N UNK A 0 5.147 -0.398 -0.841 0.00 0.00 +0.000 N ATOM 34 H UNK A 0 5.760 -1.198 -0.933 0.00 0.00 +0.000 HD ATOM 35 C UNK A 0 5.144 0.633 -1.851 0.00 0.00 +0.000 C BRANCH 30 36 ATOM 36 N UNK A 0 4.802 -1.466 3.715 0.00 0.00 +0.000 N ATOM 37 H UNK A 0 4.419 -1.291 4.622 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 5.344 -2.284 3.527 0.00 0.00 +0.000 HD ENDBRANCH 30 36 BRANCH 28 39 ATOM 39 O UNK A 0 2.454 2.191 2.228 0.00 0.00 +0.000 OA ATOM 40 H UNK A 0 2.285 2.175 3.183 0.00 0.00 +0.000 HD ENDBRANCH 28 39 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11 ENDMDL MODEL 531 REMARK Name = DCSD000576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 2 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 3 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 4 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.268 NA ATOM 5 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 6 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.375 -0.610 4.674 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.528 -0.069 4.105 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.709 -0.111 2.723 0.00 0.00 +0.015 A ATOM 10 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 11 C LIG 1 0.585 -1.235 2.479 0.00 0.00 +0.015 A ATOM 12 C LIG 1 0.403 -1.193 3.861 0.00 0.00 +0.001 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.108 C BRANCH 13 14 ATOM 14 C LIG 1 1.609 -1.247 -4.670 0.00 0.00 +0.201 C BRANCH 14 15 ATOM 15 O LIG 1 1.957 -0.805 -5.983 0.00 0.00 -0.219 OA ATOM 16 H LIG 1 1.914 0.163 -5.966 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.559 -2.771 -4.668 0.00 0.00 +0.216 C BRANCH 17 18 ATOM 18 O LIG 1 0.593 -3.201 -5.623 0.00 0.00 -0.217 OA ATOM 19 H LIG 1 0.588 -4.171 -5.595 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 6 ENDMDL MODEL 532 REMARK Name = DCSD000577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.908 -1.322 0.941 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.218 -2.484 1.281 0.00 0.00 +0.171 A ATOM 3 F LIG 1 -1.856 -3.484 1.904 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.133 -2.609 0.969 0.00 0.00 +0.202 A ATOM 5 F LIG 1 0.786 -3.734 1.291 0.00 0.00 -0.199 F ATOM 6 C LIG 1 0.796 -1.570 0.310 0.00 0.00 +0.184 A ATOM 7 O LIG 1 2.121 -1.793 0.029 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 2.579 -0.975 -1.047 0.00 0.00 +0.228 C ATOM 9 C LIG 1 2.313 0.499 -0.782 0.00 0.00 +0.129 C ATOM 10 N LIG 1 0.838 0.690 -0.610 0.00 0.00 -0.321 N ATOM 11 C LIG 1 0.252 1.774 -0.979 0.00 0.00 +0.086 C ATOM 12 C LIG 1 -1.218 1.997 -0.818 0.00 0.00 +0.132 C ATOM 13 C LIG 1 -1.974 0.952 -0.045 0.00 0.00 +0.205 C ATOM 14 O LIG 1 -3.149 1.093 0.278 0.00 0.00 -0.286 OA ATOM 15 C LIG 1 3.030 1.031 0.459 0.00 0.00 +0.028 C ATOM 16 C LIG 1 0.121 -0.381 -0.011 0.00 0.00 +0.100 A ATOM 17 C LIG 1 -1.238 -0.274 0.297 0.00 0.00 +0.060 A ENDROOT BRANCH 12 18 ATOM 18 C LIG 1 -1.478 3.372 -0.275 0.00 0.00 +0.346 C ATOM 19 O LIG 1 -0.763 3.930 0.547 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.613 3.877 -0.836 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.981 5.190 -0.404 0.00 0.00 +0.209 C ATOM 22 C LIG 1 -4.252 5.605 -1.113 0.00 0.00 +0.051 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 18 TORSDOF 3 ENDMDL MODEL 533 REMARK Name = DCSD000578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.036 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.228 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.129 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 +0.136 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 534 REMARK Name = DCSD000579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.084 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.380 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.383 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 -0.125 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 -0.107 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 535 REMARK Name = DCSD000580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.248 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.206 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.129 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 +0.039 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 -0.009 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 536 REMARK Name = DCSD000581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.908 -1.322 0.941 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.218 -2.484 1.281 0.00 0.00 +0.171 A ATOM 3 F LIG 1 -1.857 -3.484 1.904 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.133 -2.609 0.969 0.00 0.00 +0.202 A ATOM 5 F LIG 1 0.786 -3.734 1.291 0.00 0.00 -0.199 F ATOM 6 C LIG 1 0.796 -1.570 0.310 0.00 0.00 +0.184 A ATOM 7 O LIG 1 2.121 -1.793 0.029 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 2.579 -0.975 -1.047 0.00 0.00 +0.228 C ATOM 9 C LIG 1 2.313 0.499 -0.782 0.00 0.00 +0.129 C ATOM 10 N LIG 1 0.838 0.690 -0.610 0.00 0.00 -0.321 N ATOM 11 C LIG 1 0.252 1.774 -0.979 0.00 0.00 +0.086 C ATOM 12 C LIG 1 -1.218 1.997 -0.818 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -1.974 0.952 -0.045 0.00 0.00 +0.205 C ATOM 14 O LIG 1 -3.149 1.093 0.278 0.00 0.00 -0.286 OA ATOM 15 C LIG 1 3.030 1.031 0.459 0.00 0.00 +0.028 C ATOM 16 C LIG 1 0.121 -0.381 -0.011 0.00 0.00 +0.100 A ATOM 17 C LIG 1 -1.238 -0.274 0.297 0.00 0.00 +0.060 A ENDROOT BRANCH 12 18 ATOM 18 C LIG 1 -1.478 3.372 -0.275 0.00 0.00 +0.392 C ATOM 19 O LIG 1 -2.074 4.151 -1.069 0.00 0.00 -0.240 OA ATOM 20 O LIG 1 -1.069 3.572 0.903 0.00 0.00 -0.240 OA ENDBRANCH 12 18 TORSDOF 1 ENDMDL MODEL 537 REMARK Name = DCSD000582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.832 -2.834 -5.873 0.00 0.00 +0.038 A ATOM 2 C LIG 1 3.015 -3.178 -4.796 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.759 -4.520 -4.516 0.00 0.00 +0.090 A ATOM 4 C LIG 1 3.319 -5.519 -5.313 0.00 0.00 +0.028 A ATOM 5 C LIG 1 4.136 -5.175 -6.390 0.00 0.00 +0.125 A ATOM 6 C LIG 1 4.392 -3.832 -6.671 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.892 -4.908 -3.373 0.00 0.00 +0.268 C ATOM 8 O LIG 1 1.254 -5.956 -3.433 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.883 -4.045 -2.276 0.00 0.00 -0.200 N ATOM 10 H LIG 1 2.497 -3.225 -2.289 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.122 -4.293 -1.097 0.00 0.00 +0.131 C BRANCH 11 12 ATOM 12 C LIG 1 -0.264 -3.675 -1.234 0.00 0.00 +0.079 C ATOM 13 N LIG 1 -1.083 -3.806 -0.021 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -2.152 -2.817 -0.179 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -1.423 -1.601 -0.726 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.193 -2.159 -1.433 0.00 0.00 +0.019 C BRANCH 13 17 ATOM 17 C LIG 1 -1.621 -5.147 0.170 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -2.480 -5.214 1.387 0.00 0.00 +0.019 C ENDBRANCH 13 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 S LIG 1 4.837 -6.424 -7.389 0.00 0.00 +0.093 S ATOM 20 O LIG 1 5.129 -5.859 -8.699 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 4.008 -7.616 -7.283 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 N LIG 1 6.312 -6.703 -6.572 0.00 0.00 +0.039 NA ATOM 23 H LIG 1 7.179 -6.381 -7.018 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.415 -7.583 -6.051 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 5 19 BRANCH 2 25 ATOM 25 O LIG 1 2.477 -2.188 -4.029 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 2.794 -0.845 -4.390 0.00 0.00 +0.253 C ENDBRANCH 2 25 TORSDOF 7 ENDMDL MODEL 538 REMARK Name = DCSD000583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB GLN A 1 1.799 -0.260 1.188 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 CG GLN A 1 1.058 -0.241 -0.152 0.00 0.00 +0.091 C BRANCH 2 3 ATOM 3 CD GLN A 1 1.648 0.764 -1.122 0.00 0.00 +0.261 C ATOM 4 OE1 GLN A 1 2.608 1.485 -0.864 0.00 0.00 -0.272 OA ATOM 5 NE2 GLN A 1 0.981 0.781 -2.328 0.00 0.00 -0.088 N ATOM 6 HE21 GLN A 1 1.249 1.398 -3.088 0.00 0.00 +0.000 HD ATOM 7 HE22 GLN A 1 0.194 0.154 -2.461 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.195 C BRANCH 8 9 ATOM 9 N GLN A 1 1.938 -1.277 3.419 0.00 0.00 -0.121 NA ATOM 10 H1 GLN A 1 2.241 -0.389 3.775 0.00 0.00 +0.000 HD ATOM 11 H2 GLN A 1 1.919 -2.090 4.008 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C GLN A 1 1.302 -2.747 1.572 0.00 0.00 +0.382 C ATOM 13 OXT GLN A 1 0.198 -3.348 1.457 0.00 0.00 -0.244 OA ATOM 14 O GLN A 1 2.465 -3.145 1.271 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 539 REMARK Name = DCSD000584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.179 -1.315 0.055 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.439 -0.342 -0.092 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.964 -1.560 0.688 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.467 -2.651 0.948 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.954 -4.146 -1.349 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -4.617 -4.111 0.004 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -3.697 -3.172 0.470 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -3.357 -3.160 1.925 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.113 -2.268 -0.418 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -3.450 -2.303 -1.771 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -2.842 -1.347 -2.746 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -4.371 -3.241 -2.236 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 N LIG 1 1.022 -0.184 0.353 0.00 0.00 -0.265 NA BRANCH 14 15 ATOM 15 C LIG 1 0.849 -0.315 -1.094 0.00 0.00 +0.073 C ATOM 16 C LIG 1 2.159 -0.245 -1.801 0.00 0.00 +0.019 C ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.700 1.071 0.675 0.00 0.00 +0.073 C ATOM 18 C LIG 1 1.939 1.192 2.142 0.00 0.00 +0.019 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 540 REMARK Name = DCSD000585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.179 -1.315 0.055 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.439 -0.342 -0.092 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.964 -1.560 0.688 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.467 -2.651 0.948 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.954 -4.146 -1.349 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -4.617 -4.111 0.004 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -3.697 -3.172 0.470 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -3.357 -3.160 1.925 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.113 -2.268 -0.418 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -3.450 -2.303 -1.771 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -2.842 -1.347 -2.746 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -4.371 -3.241 -2.236 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 N LIG 1 1.022 -0.184 0.353 0.00 0.00 -0.265 NA BRANCH 14 15 ATOM 15 C LIG 1 0.849 -0.315 -1.094 0.00 0.00 +0.073 C ATOM 16 C LIG 1 2.159 -0.245 -1.801 0.00 0.00 +0.019 C ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.700 1.071 0.675 0.00 0.00 +0.073 C ATOM 18 C LIG 1 1.939 1.192 2.142 0.00 0.00 +0.019 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 541 REMARK Name = DCSD000586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.410 3.997 1.242 0.00 0.00 +0.128 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.894 4.213 1.546 0.00 0.00 +0.057 C ATOM 3 C LIG 1 2.772 3.915 0.319 0.00 0.00 +0.186 C ATOM 4 C LIG 1 4.250 4.145 0.653 0.00 0.00 +0.213 C ATOM 5 C LIG 1 4.712 3.307 1.853 0.00 0.00 +0.195 C ATOM 6 C LIG 1 3.806 3.534 3.075 0.00 0.00 +0.081 C ATOM 7 C LIG 1 2.321 3.346 2.745 0.00 0.00 +0.018 C BRANCH 3 8 ATOM 8 O LIG 1 2.384 4.765 -0.762 0.00 0.00 -0.220 OA ATOM 9 H LIG 1 2.514 5.674 -0.454 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 O LIG 1 5.031 3.813 -0.494 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 5.956 3.969 -0.250 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 4.652 1.935 1.456 0.00 0.00 -0.219 OA ATOM 13 H LIG 1 3.729 1.760 1.223 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 6 14 ATOM 14 S LIG 1 4.256 2.392 4.434 0.00 0.00 -0.138 S ATOM 15 C LIG 1 5.750 3.241 4.986 0.00 0.00 +0.069 C ENDBRANCH 6 14 ENDBRANCH 1 2 BRANCH 1 18 ATOM 16 C LIG 1 -0.248 2.293 -0.445 0.00 0.00 +0.256 C ATOM 17 O LIG 1 -0.526 3.070 -1.351 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 0.203 2.632 0.817 0.00 0.00 -0.203 N ATOM 19 H LIG 1 0.397 1.886 1.478 0.00 0.00 +0.000 HD BRANCH 16 20 ATOM 20 C LIG 1 -0.389 0.822 -0.667 0.00 0.00 +0.137 C ATOM 21 N LIG 1 -1.424 0.639 -1.690 0.00 0.00 -0.265 NA ATOM 22 C LIG 1 -2.753 0.436 -1.129 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -0.996 -0.488 -2.522 0.00 0.00 +0.072 C ATOM 24 C LIG 1 0.494 -0.214 -2.665 0.00 0.00 +0.018 C ATOM 25 C LIG 1 0.890 0.220 -1.255 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 1.280 -1.410 -3.174 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 2.775 -1.104 -3.258 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.566 -2.309 -3.741 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -0.489 4.372 2.432 0.00 0.00 +0.172 C ATOM 30 C LIG 1 -0.346 5.835 2.835 0.00 0.00 +0.037 C BRANCH 29 31 ATOM 31 O LIG 1 -1.862 4.130 2.136 0.00 0.00 -0.221 OA ATOM 32 H LIG 1 -2.358 4.328 2.946 0.00 0.00 +0.000 HD ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 11 ENDMDL MODEL 542 REMARK Name = DCSD000587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.311 -5.219 1.230 0.00 0.00 +0.149 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -0.044 -3.892 0.609 0.00 0.00 +0.242 C ATOM 3 O UNK A 1 -1.223 -3.558 0.484 0.00 0.00 -0.273 OA ATOM 4 N PRO A 2 1.030 -3.110 0.215 0.00 0.00 -0.270 N ATOM 5 CA PRO A 2 0.855 -1.839 -0.476 0.00 0.00 +0.179 C ATOM 6 CB PRO A 2 2.239 -1.508 -1.025 0.00 0.00 +0.033 C ATOM 7 CG PRO A 2 3.184 -2.182 -0.035 0.00 0.00 +0.024 C ATOM 8 CD PRO A 2 2.442 -3.456 0.339 0.00 0.00 +0.094 C BRANCH 5 9 ATOM 9 C PRO A 2 0.430 -0.725 0.461 0.00 0.00 +0.383 C ATOM 10 OXT PRO A 2 -0.654 -0.156 0.151 0.00 0.00 -0.244 OA ATOM 11 O PRO A 2 1.210 -0.507 1.429 0.00 0.00 -0.244 OA ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 N UNK A 1 -0.747 -5.440 2.236 0.00 0.00 -0.201 NA ATOM 13 H UNK A 1 -1.628 -5.137 1.839 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C UNK A 1 -0.458 -4.688 3.441 0.00 0.00 +0.176 C BRANCH 14 15 ATOM 15 C UNK A 1 0.569 -5.449 4.297 0.00 0.00 +0.380 C ATOM 16 O UNK A 1 1.691 -4.889 4.442 0.00 0.00 -0.244 OA ATOM 17 O UNK A 1 0.152 -6.547 4.765 0.00 0.00 -0.244 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C UNK A 1 -1.765 -4.380 4.183 0.00 0.00 +0.034 C BRANCH 18 19 ATOM 19 C UNK A 1 -1.601 -3.478 5.415 0.00 0.00 +0.028 C BRANCH 19 23 ATOM 20 C UNK A 1 -5.307 -2.492 7.355 0.00 0.00 +0.000 A ATOM 21 C UNK A 1 -4.598 -3.630 7.741 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -3.396 -3.950 7.111 0.00 0.00 -0.004 A ATOM 23 C UNK A 1 -2.901 -3.132 6.095 0.00 0.00 -0.022 A ATOM 24 C UNK A 1 -3.610 -1.994 5.709 0.00 0.00 -0.004 A ATOM 25 C UNK A 1 -4.813 -1.674 6.339 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 26 ATOM 26 C UNK A 1 0.316 -6.328 0.183 0.00 0.00 +0.027 C BRANCH 26 27 ATOM 27 C UNK A 1 0.730 -7.682 0.770 0.00 0.00 +0.004 C BRANCH 27 28 ATOM 28 C UNK A 1 0.795 -8.759 -0.318 0.00 0.00 +0.021 C BRANCH 28 29 ATOM 29 C UNK A 1 1.273 -10.114 0.207 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 N UNK A 1 1.363 -11.110 -0.855 0.00 0.00 -0.131 NA ATOM 31 H UNK A 1 1.998 -11.870 -0.735 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 0.655 -11.113 -1.559 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13 ENDMDL MODEL 543 REMARK Name = DCSD000588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 1 0.341 -2.463 2.311 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C ILE A 1 1.503 -2.858 3.244 0.00 0.00 +0.382 C ATOM 3 OXT ILE A 1 2.224 -1.894 3.631 0.00 0.00 -0.244 OA ATOM 4 O ILE A 1 1.614 -4.090 3.503 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N ILE A 1 -0.750 -3.411 2.332 0.00 0.00 -0.121 NA ATOM 6 H1 ILE A 1 -1.645 -3.125 1.978 0.00 0.00 +0.000 HD ATOM 7 H2 ILE A 1 -0.547 -4.379 2.503 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ILE A 1 -0.137 -1.018 2.588 0.00 0.00 +0.029 C ATOM 9 CG2 ILE A 1 -0.572 -0.830 4.050 0.00 0.00 +0.002 C BRANCH 8 10 ATOM 10 CG1 ILE A 1 -1.283 -0.559 1.660 0.00 0.00 +0.002 C ATOM 11 CD1 ILE A 1 -0.926 -0.587 0.181 0.00 0.00 +0.000 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 544 REMARK Name = DCSD000589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LEU A 1 0.183 -4.713 2.363 0.00 0.00 +0.382 C ATOM 3 OXT LEU A 1 0.311 -5.130 3.548 0.00 0.00 -0.244 OA ATOM 4 O LEU A 1 -0.637 -5.071 1.469 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LEU A 1 2.030 -4.078 0.892 0.00 0.00 -0.121 NA ATOM 6 H1 LEU A 1 2.486 -3.409 0.300 0.00 0.00 +0.000 HD ATOM 7 H2 LEU A 1 2.322 -5.037 0.913 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 10 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 11 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 545 REMARK Name = DCSD000590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.383 -0.513 -1.403 0.00 0.00 -0.051 C ENDROOT BRANCH 1 2 ATOM 2 C LYS A 1 2.897 0.928 -1.572 0.00 0.00 +0.382 C ATOM 3 OXT LYS A 1 3.294 1.511 -0.524 0.00 0.00 -0.244 OA ATOM 4 O LYS A 1 2.851 1.363 -2.759 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LYS A 1 3.247 -1.432 -2.109 0.00 0.00 -0.121 NA ATOM 6 H1 LYS A 1 4.226 -1.221 -2.177 0.00 0.00 +0.367 HD ATOM 7 H2 LYS A 1 2.898 -2.346 -2.336 0.00 0.00 -0.244 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 -0.459 C BRANCH 8 9 ATOM 9 CG LYS A 1 -0.036 0.232 -1.071 0.00 0.00 +0.266 C BRANCH 9 10 ATOM 10 CD LYS A 1 -1.474 0.074 -1.574 0.00 0.00 +0.371 C BRANCH 10 11 ATOM 11 CE LYS A 1 -2.464 0.932 -0.792 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 NZ LYS A 1 -3.817 0.767 -1.248 0.00 0.00 -0.131 NA ATOM 13 HZ1 LYS A 1 -4.577 0.940 -0.607 0.00 0.00 +0.000 HD ATOM 14 HZ2 LYS A 1 -3.997 0.684 -2.236 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 546 REMARK Name = DCSD000591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.669 -5.713 -1.901 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -1.025 -4.508 -1.304 0.00 0.00 +0.156 A ATOM 3 F LIG 1 -2.172 -3.908 -1.654 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.190 -3.937 -0.350 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.004 -4.570 0.010 0.00 0.00 +0.171 A ATOM 6 F LIG 1 1.757 -3.955 0.934 0.00 0.00 -0.201 F ATOM 7 C LIG 1 1.383 -5.787 -0.583 0.00 0.00 +0.092 A ATOM 8 N LIG 1 2.601 -6.431 -0.213 0.00 0.00 -0.324 N ATOM 9 C LIG 1 2.985 -7.533 -0.760 0.00 0.00 +0.086 C ATOM 10 C LIG 1 2.198 -8.222 -1.821 0.00 0.00 +0.136 C ATOM 11 C LIG 1 0.875 -7.625 -2.186 0.00 0.00 +0.205 C ATOM 12 O LIG 1 0.111 -8.159 -2.983 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 0.529 -6.348 -1.542 0.00 0.00 +0.059 A ENDROOT BRANCH 4 14 ATOM 14 N LIG 1 -0.548 -2.725 0.251 0.00 0.00 -0.301 N ATOM 15 C LIG 1 -1.346 -1.748 -0.499 0.00 0.00 +0.108 C ATOM 16 C LIG 1 -1.190 -0.345 0.108 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -1.491 -0.363 1.543 0.00 0.00 -0.216 NA ATOM 18 H LIG 1 -2.454 -0.670 1.683 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.589 -1.277 2.241 0.00 0.00 +0.110 C ATOM 20 C LIG 1 -2.119 0.647 -0.588 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -0.721 -2.703 1.709 0.00 0.00 +0.110 C ENDBRANCH 4 14 BRANCH 10 22 ATOM 22 C LIG 1 1.990 -9.663 -1.393 0.00 0.00 +0.392 C ATOM 23 O LIG 1 2.551 -10.521 -2.131 0.00 0.00 -0.240 OA ATOM 24 O LIG 1 1.284 -9.822 -0.359 0.00 0.00 -0.240 OA ENDBRANCH 10 22 BRANCH 8 25 ATOM 25 C LIG 1 3.469 -5.825 0.834 0.00 0.00 +0.106 C ATOM 26 C LIG 1 4.303 -4.723 0.215 0.00 0.00 +0.026 C ENDBRANCH 8 25 TORSDOF 3 ENDMDL MODEL 547 REMARK Name = DCSD000592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.612 2.032 -5.182 0.00 0.00 +0.108 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.133 2.369 -7.396 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.678 3.441 -6.629 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.519 3.333 -5.921 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -1.261 2.153 -5.981 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -0.805 1.081 -6.749 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.392 1.189 -7.457 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -3.573 1.065 -5.940 0.00 0.00 -0.011 A ATOM 9 C LIG 1 -4.032 -0.094 -5.314 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -4.891 -0.960 -5.991 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.292 -0.666 -7.294 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.834 0.493 -7.920 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.974 1.359 -7.243 0.00 0.00 -0.004 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -3.359 3.430 -5.099 0.00 0.00 +0.233 C ATOM 15 O LIG 1 -3.249 4.235 -6.037 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -4.173 3.743 -4.005 0.00 0.00 -0.276 N ATOM 17 C LIG 1 -4.972 2.818 -3.210 0.00 0.00 +0.115 C ATOM 18 C LIG 1 -4.337 5.146 -3.635 0.00 0.00 +0.115 C ENDBRANCH 1 14 BRANCH 1 19 ATOM 19 C LIG 1 -2.187 1.503 -3.761 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 -1.158 2.348 -2.993 0.00 0.00 +0.073 C BRANCH 20 21 ATOM 21 N LIG 1 -0.848 1.713 -1.712 0.00 0.00 -0.273 NA ATOM 22 C LIG 1 -0.364 2.708 -0.749 0.00 0.00 +0.075 C ATOM 23 C LIG 1 -0.079 2.076 0.620 0.00 0.00 +0.052 C ATOM 24 C LIG 1 0.889 0.872 0.547 0.00 0.00 +0.148 C ATOM 25 C LIG 1 0.405 -0.081 -0.568 0.00 0.00 +0.052 C ATOM 26 C LIG 1 0.131 0.636 -1.895 0.00 0.00 +0.075 C BRANCH 24 27 ATOM 27 C LIG 1 1.046 0.227 1.925 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.476 0.993 3.008 0.00 0.00 -0.001 A ATOM 29 C LIG 1 1.618 0.405 4.265 0.00 0.00 +0.011 A ATOM 30 C LIG 1 1.331 -0.949 4.439 0.00 0.00 +0.058 A ATOM 31 CL LIG 1 1.506 -1.674 5.989 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 0.901 -1.715 3.355 0.00 0.00 +0.011 A ATOM 33 C LIG 1 0.759 -1.127 2.098 0.00 0.00 -0.001 A ENDBRANCH 24 27 BRANCH 24 34 ATOM 34 O LIG 1 2.200 1.335 0.190 0.00 0.00 -0.221 OA ATOM 35 H LIG 1 2.776 0.554 0.173 0.00 0.00 +0.000 HD ENDBRANCH 24 34 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 8 ENDMDL MODEL 548 REMARK Name = DCSD000593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.941 0.858 -0.693 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.282 1.343 0.423 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -1.033 0.973 0.781 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -0.403 0.074 -0.017 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.960 -0.328 0.385 0.00 0.00 +0.009 C ATOM 6 C LIG 1 1.062 -0.927 1.580 0.00 0.00 -0.039 C ATOM 7 C LIG 1 2.359 -1.494 2.099 0.00 0.00 +0.044 C ATOM 8 C LIG 1 2.172 -2.953 2.517 0.00 0.00 +0.101 C ATOM 9 N LIG 1 1.029 -3.103 3.422 0.00 0.00 -0.245 N ATOM 10 C LIG 1 -0.248 -2.580 2.914 0.00 0.00 +0.101 C ATOM 11 C LIG 1 1.177 -3.750 4.652 0.00 0.00 +0.405 C ATOM 12 O LIG 1 2.243 -4.188 5.080 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -0.117 -1.113 2.502 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.166 -0.179 -0.474 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.161 -0.412 -1.868 0.00 0.00 -0.021 A ATOM 16 C LIG 1 0.965 -0.838 -2.702 0.00 0.00 +0.031 C ATOM 17 C LIG 1 -0.237 -1.471 -2.002 0.00 0.00 +0.033 C ATOM 18 C LIG 1 3.353 -0.195 -2.596 0.00 0.00 +0.007 A ATOM 19 C LIG 1 4.524 0.234 -1.976 0.00 0.00 +0.057 A ATOM 20 CL LIG 1 5.957 0.459 -2.899 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.527 0.471 -0.611 0.00 0.00 +0.011 A ATOM 22 C LIG 1 3.361 0.275 0.129 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -0.981 -0.474 -1.161 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -2.275 -0.064 -1.492 0.00 0.00 -0.001 A ENDROOT BRANCH 11 25 ATOM 25 O LIG 1 -0.002 -3.848 5.342 0.00 0.00 -0.434 OA BRANCH 25 26 ATOM 26 C LIG 1 0.065 -4.500 6.616 0.00 0.00 +0.210 C ATOM 27 C LIG 1 -1.317 -4.519 7.233 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 11 25 TORSDOF 2 ENDMDL MODEL 549 REMARK Name = DCSD000594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.309 -0.326 1.257 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.368 0.828 1.773 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.973 -1.421 1.788 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.918 -1.172 -0.379 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -4.596 -1.170 0.361 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -4.143 -1.538 -1.286 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.032 C BRANCH 8 9 ATOM 9 C LIG 1 -0.327 -0.036 -1.046 0.00 0.00 +0.023 C BRANCH 9 10 ATOM 10 C LIG 1 0.805 -0.575 -1.916 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 N LIG 1 2.004 0.208 -1.802 0.00 0.00 -0.131 NA ATOM 12 H LIG 1 2.896 -0.227 -1.979 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.933 1.213 -1.750 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 550 REMARK Name = DCSD000595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.586 -0.624 3.159 0.00 0.00 +0.000 A ATOM 2 C LIG 1 4.305 0.572 2.499 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.578 0.558 1.309 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.130 -0.652 0.779 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.410 -1.848 1.439 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.138 -1.834 2.629 0.00 0.00 +0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 7.492 -0.700 5.489 0.00 0.00 +0.000 A ATOM 8 C LIG 1 6.730 -0.710 4.321 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.340 -0.610 4.393 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.713 -0.499 5.634 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.474 -0.489 6.802 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.864 -0.589 6.730 0.00 0.00 +0.000 A BRANCH 10 13 ATOM 13 C LIG 1 3.274 -0.393 5.751 0.00 0.00 -0.200 A ATOM 14 N LIG 1 2.648 0.272 6.756 0.00 0.00 -0.200 N ATOM 15 H LIG 1 3.029 0.777 7.548 0.00 0.00 +0.000 HD ATOM 16 N LIG 1 1.320 0.195 6.593 0.00 0.00 -0.200 NA ATOM 17 N LIG 1 1.151 -0.519 5.487 0.00 0.00 -0.200 NA ATOM 18 N LIG 1 2.362 -0.893 4.950 0.00 0.00 -0.200 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 2.348 -0.667 -0.500 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 N LIG 1 0.983 -0.196 -0.232 0.00 0.00 +0.000 N ATOM 21 C LIG 1 0.045 -0.913 0.680 0.00 0.00 +0.000 C ATOM 22 N LIG 1 -1.264 -0.199 0.606 0.00 0.00 +0.000 NA ATOM 23 C LIG 1 -1.042 0.772 -0.223 0.00 0.00 +0.000 C ATOM 24 CL LIG 1 -2.188 1.908 -0.696 0.00 0.00 +0.000 Cl ATOM 25 C LIG 1 0.346 0.788 -0.735 0.00 0.00 +0.000 C BRANCH 21 26 ATOM 26 C LIG 1 -0.138 -2.351 0.227 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 -1.106 -3.108 1.137 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 -1.262 -4.563 0.697 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.198 -5.327 1.620 0.00 0.00 +0.000 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 BRANCH 25 30 ATOM 30 C LIG 1 0.890 1.750 -1.718 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 O LIG 1 0.710 1.264 -3.042 0.00 0.00 +0.000 OA ATOM 32 H LIG 1 1.084 1.933 -3.639 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 9 ENDMDL MODEL 551 REMARK Name = DCSD000597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 0.419 -0.203 -0.794 0.00 0.00 +0.176 C ATOM 2 N PRO A 1 0.827 0.776 0.212 0.00 0.00 -0.208 NA ATOM 3 H PRO A 1 0.309 1.646 0.079 0.00 0.00 +0.000 HD ATOM 4 CD PRO A 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 CG PRO A 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 CB PRO A 1 -0.707 -1.014 -0.172 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C PRO A 1 -0.072 0.622 -1.960 0.00 0.00 +0.380 C ATOM 8 OXT PRO A 1 0.557 0.440 -3.041 0.00 0.00 -0.244 OA ATOM 9 O PRO A 1 -1.046 1.386 -1.709 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 552 REMARK Name = DCSD000598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.227 C ENDROOT BRANCH 1 2 ATOM 2 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.385 C ATOM 3 OXT SER A 1 -1.122 -0.073 -4.203 0.00 0.00 -0.244 OA ATOM 4 O SER A 1 1.043 -0.699 -3.846 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.118 NA ATOM 6 H1 SER A 1 -0.204 -2.346 -0.689 0.00 0.00 +0.000 HD ATOM 7 H2 SER A 1 -0.512 -2.791 -2.350 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.212 C BRANCH 8 9 ATOM 9 OG SER A 1 0.110 1.551 -1.254 0.00 0.00 -0.218 OA ATOM 10 H SER A 1 -0.842 1.694 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 553 REMARK Name = DCSD000599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.237 0.433 -5.772 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.817 0.304 -4.360 0.00 0.00 +0.089 C BRANCH 2 3 ATOM 3 C UNK 1 0.254 0.016 -3.321 0.00 0.00 +0.241 C ATOM 4 O UNK 1 1.446 -0.100 -3.595 0.00 0.00 -0.273 OA ATOM 5 N UNK 1 -0.286 -0.098 -2.049 0.00 0.00 -0.205 N ATOM 6 H UNK 1 -1.289 0.016 -1.932 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C UNK 1 0.522 -0.373 -0.884 0.00 0.00 +0.115 C ATOM 8 C UNK 1 0.846 -1.825 -0.784 0.00 0.00 +0.025 C ENDBRANCH 5 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C UNK 1 -1.297 0.652 -6.859 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 N UNK 1 -2.136 -0.519 -6.996 0.00 0.00 -0.121 NA ATOM 11 H UNK 1 -3.027 -0.424 -7.447 0.00 0.00 +0.000 HD ATOM 12 H UNK 1 -1.734 -1.423 -6.829 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C UNK 1 -2.110 1.955 -6.727 0.00 0.00 +0.382 C ATOM 14 O UNK 1 -3.278 1.924 -7.207 0.00 0.00 -0.244 OA ATOM 15 O UNK 1 -1.525 2.900 -6.125 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 554 REMARK Name = DCSD000600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA THR A 1 -1.840 2.083 0.299 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C THR A 1 -2.431 3.211 1.170 0.00 0.00 +0.384 C ATOM 3 OXT THR A 1 -1.633 3.678 2.035 0.00 0.00 -0.244 OA ATOM 4 O THR A 1 -3.621 3.550 0.924 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.118 NA ATOM 6 H1 THR A 1 -2.115 1.497 -1.720 0.00 0.00 +0.000 HD ATOM 7 H2 THR A 1 -3.514 2.251 -0.992 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB THR A 1 -0.319 2.152 0.087 0.00 0.00 +0.180 C ATOM 9 CG2 THR A 1 0.122 3.454 -0.575 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 10 OG1 THR A 1 0.345 2.028 1.344 0.00 0.00 -0.221 OA ATOM 11 HG1 THR A 1 0.041 1.194 1.734 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 555 REMARK Name = DCSD000601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.150 -2.168 4.785 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.107 -2.189 6.179 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.669 -1.142 6.910 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.274 -0.074 6.247 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.317 -0.054 4.852 0.00 0.00 +0.000 A ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 556 REMARK Name = DCSD000602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C VAL A 1 -3.455 1.645 -0.028 0.00 0.00 +0.382 C ATOM 3 OXT VAL A 1 -4.401 0.807 -0.078 0.00 0.00 -0.244 OA ATOM 4 O VAL A 1 -3.345 2.671 0.702 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N VAL A 1 -2.245 0.004 -1.433 0.00 0.00 -0.121 NA ATOM 6 H1 VAL A 1 -3.096 -0.526 -1.454 0.00 0.00 +0.000 HD ATOM 7 H2 VAL A 1 -1.411 -0.334 -1.875 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB VAL A 1 -0.914 1.905 -0.570 0.00 0.00 +0.029 C ATOM 9 CG2 VAL A 1 0.017 2.133 -1.766 0.00 0.00 +0.002 C ATOM 10 CG1 VAL A 1 -0.237 0.974 0.442 0.00 0.00 +0.002 C ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 557 REMARK Name = DCSD000604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.124 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.364 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.226 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.226 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -1.186 1.243 1.935 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.148 0.599 4.139 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -1.649 -1.097 2.908 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 -2.493 -1.090 2.324 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.786 -1.530 3.830 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 N LIG 1 3.737 -3.514 -0.705 0.00 0.00 -0.126 NA ATOM 15 H LIG 1 2.833 -3.628 -1.133 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 4.466 -4.188 -0.863 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 558 REMARK Name = DCSD000605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 -0.349 -4.101 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.798 -1.234 -3.199 0.00 0.00 +0.000 C ATOM 3 O LIG 1 1.688 -0.745 -1.925 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.876 0.445 -1.922 0.00 0.00 -1.000 C ATOM 5 O LIG 1 2.411 -2.234 -3.529 0.00 0.00 +0.000 OA ATOM 6 C LIG 1 0.531 0.615 -3.349 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.965 -0.518 -5.445 0.00 0.00 +0.000 OA ATOM 8 H LIG 1 1.447 -1.310 -5.732 0.00 0.00 -1.000 HD ENDBRANCH 1 7 BRANCH 6 9 ATOM 9 O LIG 1 -0.212 1.668 -3.793 0.00 0.00 +0.000 OA ATOM 10 H LIG 1 -0.318 1.632 -4.755 0.00 0.00 -1.000 HD ENDBRANCH 6 9 BRANCH 4 11 ATOM 11 C LIG 1 -0.327 0.213 -1.021 0.00 0.00 -1.000 C BRANCH 11 12 ATOM 12 O LIG 1 -1.029 -0.943 -1.478 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 -1.304 -0.755 -2.388 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 0.096 -0.024 0.423 0.00 0.00 -1.000 C BRANCH 14 15 ATOM 15 O LIG 1 -1.023 0.198 1.275 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 -0.718 0.039 2.182 0.00 0.00 -1.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 11 TORSDOF 6 ENDMDL MODEL 559 REMARK Name = DCSD000606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASN A 1 1.134 -1.787 -0.510 0.00 0.00 +0.203 C ENDROOT BRANCH 1 2 ATOM 2 N ASN A 1 0.094 -2.361 -1.337 0.00 0.00 -0.120 NA ATOM 3 H1 ASN A 1 0.346 -2.748 -2.227 0.00 0.00 +0.000 HD ATOM 4 H2 ASN A 1 -0.803 -2.543 -0.926 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASN A 1 2.223 -1.162 -1.404 0.00 0.00 +0.382 C ATOM 6 OXT ASN A 1 3.351 -1.732 -1.328 0.00 0.00 -0.244 OA ATOM 7 O ASN A 1 1.875 -0.172 -2.105 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASN A 1 0.508 -0.831 0.506 0.00 0.00 +0.119 C BRANCH 8 9 ATOM 9 CG ASN A 1 1.511 -0.263 1.495 0.00 0.00 +0.263 C ATOM 10 OD1 ASN A 1 2.702 -0.559 1.510 0.00 0.00 -0.272 OA ATOM 11 ND2 ASN A 1 0.930 0.614 2.386 0.00 0.00 -0.088 N ATOM 12 HD21 ASN A 1 1.462 1.082 3.113 0.00 0.00 +0.000 HD ATOM 13 HD22 ASN A 1 -0.062 0.821 2.341 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 560 REMARK Name = DCSD000607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.276 C BRANCH 7 8 ATOM 8 C LIG 1 2.437 0.155 4.725 0.00 0.00 +0.399 C ATOM 9 O LIG 1 3.401 -0.076 5.510 0.00 0.00 -0.242 OA ATOM 10 O LIG 1 1.968 1.263 4.340 0.00 0.00 -0.242 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 0.405 -1.148 4.641 0.00 0.00 -0.206 OA ATOM 12 H LIG 1 -0.027 -0.350 4.304 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 561 REMARK Name = DCSD000608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 0.612 1.701 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -0.917 -0.763 1.230 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -0.015 -0.668 0.038 0.00 0.00 +0.102 C ATOM 4 N LIG 1 0.518 -1.645 -0.637 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.247 -0.982 -1.616 0.00 0.00 +0.246 C ATOM 6 N LIG 1 1.214 0.324 -1.609 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 0.402 0.604 -0.548 0.00 0.00 +0.102 C ATOM 8 C LIG 1 -0.019 1.755 -0.025 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.894 1.759 1.129 0.00 0.00 +0.005 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.954 -1.712 -2.528 0.00 0.00 -0.106 N ATOM 11 H LIG 1 1.921 -2.724 -2.456 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 2.710 -1.159 -3.540 0.00 0.00 +0.428 C ATOM 13 O LIG 1 2.854 0.039 -3.763 0.00 0.00 -0.224 OA BRANCH 12 14 ATOM 14 O LIG 1 3.288 -2.157 -4.275 0.00 0.00 -0.429 OA ATOM 15 C LIG 1 4.109 -1.732 -5.369 0.00 0.00 +0.257 C ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 16 ATOM 16 C LIG 1 -2.188 0.717 2.864 0.00 0.00 +0.196 C ATOM 17 O LIG 1 -3.304 0.200 2.850 0.00 0.00 -0.287 OA BRANCH 16 21 ATOM 18 C LIG 1 -0.818 2.781 6.349 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.178 2.764 6.038 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.625 2.090 4.901 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -1.712 1.434 4.075 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -0.352 1.452 4.386 0.00 0.00 +0.003 A ATOM 23 C LIG 1 0.095 2.125 5.523 0.00 0.00 +0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 562 REMARK Name = DCSD000609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.136 -4.667 4.606 0.00 0.00 +0.314 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.414 -4.369 3.156 0.00 0.00 +0.362 C ATOM 3 O LIG 1 2.203 -4.984 2.452 0.00 0.00 -0.246 OA BRANCH 2 4 ATOM 4 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.444 OA BRANCH 4 5 ATOM 5 C LIG 1 0.800 -2.906 1.401 0.00 0.00 +0.226 C BRANCH 5 6 ATOM 6 C LIG 1 -0.111 -1.726 1.118 0.00 0.00 +0.120 C BRANCH 6 7 ATOM 7 N LIG 1 0.070 -1.287 -0.265 0.00 0.00 -0.267 NA ATOM 8 C LIG 1 -0.658 -2.165 -1.180 0.00 0.00 +0.090 C ATOM 9 C LIG 1 -0.373 0.098 -0.424 0.00 0.00 +0.090 C ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 1.914 -5.780 5.000 0.00 0.00 -0.464 OA BRANCH 10 12 ATOM 11 C LIG 1 1.487 -5.277 7.306 0.00 0.00 +0.038 A ATOM 12 C LIG 1 2.295 -5.841 6.319 0.00 0.00 +0.139 A ATOM 13 C LIG 1 3.490 -6.468 6.671 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.877 -6.531 8.009 0.00 0.00 +0.015 A ATOM 15 C LIG 1 3.069 -5.967 8.996 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 3.546 -6.045 10.648 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 1.874 -5.339 8.644 0.00 0.00 +0.015 A ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 563 REMARK Name = DCSD000611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.450 -1.208 -0.459 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.938 -1.236 -0.689 0.00 0.00 -0.030 C ATOM 3 C LIG 1 -1.012 -2.223 -0.162 0.00 0.00 -0.025 C ATOM 4 C LIG 1 0.555 -2.054 -0.584 0.00 0.00 +0.016 C ATOM 5 C LIG 1 1.008 -0.549 -0.723 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -0.035 0.346 -1.583 0.00 0.00 +0.028 C ATOM 7 C LIG 1 -0.044 1.899 -1.333 0.00 0.00 +0.016 C ATOM 8 C LIG 1 0.012 2.443 0.232 0.00 0.00 +0.037 C ATOM 9 C LIG 1 0.911 3.757 0.154 0.00 0.00 +0.186 C ATOM 10 C LIG 1 1.681 3.510 -1.069 0.00 0.00 +0.047 C ATOM 11 C LIG 1 0.691 1.364 0.962 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -1.419 2.689 0.786 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.173 2.538 -1.866 0.00 0.00 +0.000 C ATOM 14 C LIG 1 1.103 0.134 0.573 0.00 0.00 -0.004 C ATOM 15 C LIG 1 1.306 -2.769 0.502 0.00 0.00 +0.012 C ATOM 16 C LIG 1 0.907 -3.505 1.593 0.00 0.00 +0.070 C ATOM 17 C LIG 1 -0.496 -3.698 1.887 0.00 0.00 +0.173 C ATOM 18 O LIG 1 -0.954 -4.345 2.812 0.00 0.00 -0.291 OA ATOM 19 C LIG 1 0.751 -2.803 -1.947 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -1.265 -2.984 0.881 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -1.344 -0.241 -1.265 0.00 0.00 -0.036 C ENDROOT BRANCH 9 22 ATOM 22 C LIG 1 0.130 5.035 -0.004 0.00 0.00 +0.187 C ATOM 23 O LIG 1 -0.202 5.811 0.874 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 -0.357 5.500 -1.379 0.00 0.00 +0.076 C ENDBRANCH 9 22 BRANCH 9 25 ATOM 25 O LIG 1 1.757 3.921 1.275 0.00 0.00 -0.449 OA BRANCH 25 26 ATOM 26 C LIG 1 2.639 4.947 1.196 0.00 0.00 +0.318 C ATOM 27 O LIG 1 2.829 5.763 0.313 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 3.543 5.114 2.406 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 3 ENDMDL MODEL 564 REMARK Name = DCSD000612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 3 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 5 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.000 C ATOM 6 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.139 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.038 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 1.485 -1.772 1.242 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 2.423 -2.702 1.778 0.00 0.00 +0.253 C ENDBRANCH 8 10 BRANCH 5 12 ATOM 12 C LIG 1 4.907 -2.091 -3.106 0.00 0.00 +0.051 C BRANCH 12 13 ATOM 13 C LIG 1 6.178 -2.119 -3.951 0.00 0.00 +0.120 C BRANCH 13 14 ATOM 14 N LIG 1 7.353 -1.823 -3.180 0.00 0.00 -0.205 N ATOM 15 H LIG 1 7.647 -0.850 -3.103 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 8.108 -2.791 -2.536 0.00 0.00 +0.242 C ATOM 17 O LIG 1 7.888 -3.996 -2.533 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 9.289 -2.256 -1.794 0.00 0.00 +0.096 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 565 REMARK Name = DCSD000613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.994 -0.697 -0.418 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.826 -1.374 -1.316 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.317 -1.892 -2.516 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.180 -2.614 -3.482 0.00 0.00 +0.216 C ATOM 5 C LIG 1 2.882 -2.730 -4.792 0.00 0.00 +0.163 C ATOM 6 N LIG 1 1.674 -2.130 -5.301 0.00 0.00 -0.181 N ATOM 7 S LIG 1 0.308 -2.354 -4.268 0.00 0.00 +0.077 S ATOM 8 O LIG 1 0.087 -3.769 -4.041 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.770 -1.487 -4.702 0.00 0.00 -0.150 OA ATOM 10 C LIG 1 1.852 -0.771 -5.890 0.00 0.00 +0.140 C ATOM 11 C LIG 1 0.951 -1.711 -2.764 0.00 0.00 +0.129 A ATOM 12 C LIG 1 0.109 -1.035 -1.883 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.640 -0.527 -0.702 0.00 0.00 +0.001 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 3.729 -3.377 -5.798 0.00 0.00 +0.289 C ATOM 15 O LIG 1 4.949 -3.367 -5.659 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 2.982 -3.938 -6.823 0.00 0.00 -0.149 N ATOM 17 H LIG 1 1.970 -3.848 -6.772 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 3.465 -4.637 -7.956 0.00 0.00 +0.186 A ATOM 19 S LIG 1 2.270 -5.209 -9.046 0.00 0.00 -0.054 S ATOM 20 C LIG 1 3.515 -5.862 -10.029 0.00 0.00 +0.029 A ATOM 21 C LIG 1 3.188 -6.576 -11.279 0.00 0.00 +0.040 C ATOM 22 C LIG 1 4.742 -5.598 -9.458 0.00 0.00 +0.103 A ATOM 23 N LIG 1 4.715 -4.896 -8.269 0.00 0.00 -0.221 NA ENDBRANCH 16 18 ENDBRANCH 5 14 BRANCH 4 24 ATOM 24 O LIG 1 4.325 -3.137 -2.909 0.00 0.00 -0.285 OA ATOM 25 H LIG 1 4.842 -3.591 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 4 24 TORSDOF 3 ENDMDL MODEL 566 REMARK Name = DCSD000614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 6 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.421 OA ATOM 7 O LIG 1 -5.102 -3.540 2.863 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.152 A ATOM 9 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.199 A ATOM 11 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.042 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 0.195 0.015 -0.193 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 0.679 0.853 -0.114 0.00 0.00 +0.000 HD ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 567 REMARK Name = DCSD000615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.744 1.434 0.737 0.00 0.00 +0.200 C ATOM 2 N LIG 1 0.766 0.746 1.456 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 0.089 0.126 0.547 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.073 -0.774 0.601 0.00 0.00 +0.139 C ATOM 5 S LIG 1 -1.698 -1.107 2.110 0.00 0.00 -0.028 S ATOM 6 N LIG 1 -1.526 -1.251 -0.610 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 -0.906 -0.880 -1.700 0.00 0.00 +0.201 C ATOM 8 N LIG 1 0.191 -0.039 -1.833 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.679 0.453 -0.749 0.00 0.00 +0.185 C ATOM 10 N LIG 1 1.734 1.294 -0.559 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 568 REMARK Name = DCSD000616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.910 0.949 0.360 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 2.100 1.560 -1.286 0.00 0.00 +0.000 S ATOM 3 O LIG 1 2.674 0.420 -1.999 0.00 0.00 -0.330 OA ATOM 4 O LIG 1 3.001 2.699 -1.116 0.00 0.00 -0.330 OA ATOM 5 O LIG 1 0.733 1.906 -1.672 0.00 0.00 -0.330 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.990 -0.258 0.389 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 S LIG 1 0.835 -0.898 2.079 0.00 0.00 +0.000 S ATOM 8 H LIG 1 0.004 -1.905 1.775 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 569 REMARK Name = DCSD000617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.970 0.097 0.059 0.00 0.00 +0.011 N ATOM 2 H LIG 1 1.324 0.556 0.897 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.893 -0.098 -0.972 0.00 0.00 +0.544 C ATOM 4 N LIG 1 1.461 -0.733 -2.136 0.00 0.00 +0.136 N ATOM 5 H LIG 1 0.491 -1.017 -2.253 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 2.104 -0.927 -2.900 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 3.231 0.266 -0.877 0.00 0.00 +0.136 N ATOM 8 H LIG 1 3.877 0.068 -1.639 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.632 0.660 -0.032 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 -0.384 -0.286 0.052 0.00 0.00 +0.474 C ATOM 11 N LIG 1 -0.809 -1.429 -0.634 0.00 0.00 +0.129 N ATOM 12 H LIG 1 -1.778 -1.736 -0.614 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.158 -2.042 -1.116 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 N LIG 1 -1.330 0.476 0.796 0.00 0.00 -0.222 N ATOM 15 C LIG 1 -2.748 0.084 0.833 0.00 0.00 +0.221 C ATOM 16 C LIG 1 -0.901 1.654 1.565 0.00 0.00 +0.221 C ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 570 REMARK Name = DCSD000618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.322 0.604 2.155 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.209 -0.019 3.258 0.00 0.00 -0.219 N ATOM 3 H LIG 1 -0.060 0.263 4.223 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.959 -1.054 2.867 0.00 0.00 +0.182 A ATOM 5 N LIG 1 -0.915 -1.103 1.532 0.00 0.00 -0.303 N ATOM 6 C LIG 1 -1.593 -2.074 0.693 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -0.125 -0.082 1.061 0.00 0.00 +0.098 A ENDROOT BRANCH 4 8 ATOM 8 S LIG 1 -1.835 -2.141 3.965 0.00 0.00 -0.011 S ATOM 9 H LIG 1 -1.470 -1.559 5.118 0.00 0.00 +0.000 HD ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 571 REMARK Name = DCSD000619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.109 -4.101 -5.748 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -0.840 -3.752 -4.612 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.078 -3.125 -4.745 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 -2.586 -2.846 -6.014 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 -1.855 -3.194 -7.150 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 -0.617 -3.822 -7.017 0.00 0.00 +0.000 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 -0.299 -4.050 -3.261 0.00 0.00 +0.000 C ATOM 8 O UNK A 0 0.494 -4.977 -3.123 0.00 0.00 +0.000 OA ATOM 9 N GLU A 1 -0.730 -3.216 -2.242 0.00 0.00 +0.000 N ATOM 10 H GLU A 1 -1.338 -2.430 -2.443 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 -0.274 -3.362 -0.877 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C GLU A 1 -1.410 -2.998 0.096 0.00 0.00 +0.000 C ATOM 13 OXT GLU A 1 -1.821 -3.965 0.802 0.00 0.00 -0.500 OA ATOM 14 O GLU A 1 -1.805 -1.800 0.079 0.00 0.00 -0.500 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 1.008 -2.552 -0.635 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 CG GLU A 1 1.633 -2.793 0.740 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 CD GLU A 1 1.992 -4.244 1.078 0.00 0.00 +0.000 C ATOM 18 OE2 GLU A 1 2.409 -4.920 0.094 0.00 0.00 -0.500 OA ATOM 19 OE1 GLU A 1 1.846 -4.590 2.283 0.00 0.00 -0.500 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 N UNK A 0 -2.369 -2.912 -8.433 0.00 0.00 +0.000 N ATOM 21 C UNK A 0 -1.871 -3.621 -9.595 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 22 C UNK A 0 -3.410 -1.919 -8.604 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C UNK A 0 -4.782 -2.511 -8.452 0.00 0.00 +0.000 A ATOM 24 N UNK A 0 -4.954 -3.795 -8.805 0.00 0.00 +0.000 NA ATOM 25 C UNK A 0 -6.189 -4.312 -8.662 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -6.470 -5.623 -8.996 0.00 0.00 +0.000 A ATOM 27 N UNK A 0 -7.680 -6.200 -8.878 0.00 0.00 +0.000 NA ATOM 28 C UNK A 0 -8.629 -5.389 -8.396 0.00 0.00 +0.000 A ATOM 29 N UNK A 0 -8.477 -4.101 -8.037 0.00 0.00 +0.000 NA ATOM 30 C UNK A 0 -7.259 -3.562 -8.170 0.00 0.00 +0.000 A ATOM 31 N UNK A 0 -7.056 -2.285 -7.827 0.00 0.00 +0.000 NA ATOM 32 C UNK A 0 -5.822 -1.766 -7.968 0.00 0.00 +0.000 A BRANCH 26 33 ATOM 33 N UNK A 0 -5.412 -6.421 -9.504 0.00 0.00 +0.000 N ATOM 34 H UNK A 0 -5.611 -7.353 -9.793 0.00 0.00 +0.000 HD ATOM 35 H UNK A 0 -4.521 -6.001 -9.646 0.00 0.00 +0.000 HD ENDBRANCH 26 33 BRANCH 28 36 ATOM 36 N UNK A 0 -9.921 -5.939 -8.253 0.00 0.00 +0.000 N ATOM 37 H UNK A 0 -10.064 -6.905 -8.464 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 -10.646 -5.379 -7.854 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 11 ENDMDL MODEL 572 REMARK Name = DCSD000620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.661 0.162 -1.904 0.00 0.00 +0.042 NA ATOM 2 H LIG 1 -2.983 -0.662 -1.399 0.00 0.00 +0.000 HD ATOM 3 H LIG 1 -2.923 0.969 -1.340 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.070 0.044 -0.221 0.00 0.00 +0.204 C ATOM 5 O LIG 1 -1.233 0.100 -1.630 0.00 0.00 -0.246 OA ENDBRANCH 1 5 TORSDOF 1 ENDMDL MODEL 573 REMARK Name = DCSD000621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.196 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.118 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.190 -0.049 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 4.608 -2.561 0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 C LIG 1 1.775 -1.111 4.131 0.00 0.00 +0.345 C ATOM 10 O LIG 1 1.235 -0.253 4.840 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 2.423 -2.212 4.619 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 2.465 -2.358 6.043 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 5 13 ATOM 13 O LIG 1 -0.299 0.081 2.595 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.923 0.446 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 574 REMARK Name = DCSD000622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.093 0.364 2.642 0.00 0.00 +0.441 C ATOM 2 O LIG 1 -0.844 1.092 2.332 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 0.806 0.476 3.810 0.00 0.00 -0.048 N ATOM 4 H LIG 1 1.575 -0.151 4.022 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.559 1.201 4.475 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 0.577 -0.664 1.887 0.00 0.00 -0.428 OA ATOM 7 C LIG 1 -0.088 -0.883 0.637 0.00 0.00 +0.257 C ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 575 REMARK Name = DCSD000624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.168 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.377 0.204 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 576 REMARK Name = DCSD000625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.823 -2.475 -1.813 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -1.571 -1.552 -0.578 0.00 0.00 +0.012 C ATOM 3 C LIG 1 -0.691 -0.298 -1.008 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.904 -0.602 -1.272 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.888 0.624 -1.203 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.732 1.700 0.071 0.00 0.00 +0.022 C ATOM 7 C LIG 1 2.067 3.147 -0.582 0.00 0.00 +0.126 C ATOM 8 O LIG 1 3.337 3.478 -0.472 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 1.794 2.849 -1.994 0.00 0.00 +0.030 C ATOM 10 C LIG 1 1.224 4.308 -0.004 0.00 0.00 +0.033 C ATOM 11 C LIG 1 0.312 1.571 0.444 0.00 0.00 +0.002 C ATOM 12 C LIG 1 2.654 1.270 1.259 0.00 0.00 +0.002 C ATOM 13 C LIG 1 1.692 1.541 -2.341 0.00 0.00 -0.002 C ATOM 14 C LIG 1 1.278 -1.618 -0.274 0.00 0.00 -0.000 C ATOM 15 C LIG 1 0.546 -2.422 0.538 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -0.683 0.762 0.009 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -0.865 -2.469 0.568 0.00 0.00 -0.042 C ATOM 18 C LIG 1 -1.508 -2.634 1.699 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -2.775 -2.197 2.262 0.00 0.00 +0.172 C ATOM 20 O LIG 1 -3.197 -2.470 3.372 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 -3.444 -1.380 1.273 0.00 0.00 +0.069 C ATOM 22 C LIG 1 -2.871 -1.133 0.046 0.00 0.00 +0.011 C ENDROOT TORSDOF 0 ENDMDL MODEL 577 REMARK Name = DCSD000626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.229 -0.095 0.00 0.00 +0.269 C ATOM 8 O LIG 1 4.683 -3.177 0.384 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 4.318 -1.679 -1.357 0.00 0.00 -0.175 N ATOM 10 H LIG 1 3.724 -0.903 -1.639 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 5.313 -2.065 -2.290 0.00 0.00 +0.085 A ATOM 12 C LIG 1 5.455 -1.411 -3.514 0.00 0.00 +0.073 A ATOM 13 CL LIG 1 4.428 -0.096 -3.960 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.445 -1.815 -4.410 0.00 0.00 +0.014 A ATOM 15 C LIG 1 7.293 -2.873 -4.082 0.00 0.00 +0.012 A ATOM 16 C LIG 1 7.150 -3.527 -2.858 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 8.196 -4.833 -2.454 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 6.160 -3.123 -1.962 0.00 0.00 +0.029 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 4 19 ATOM 19 N LIG 1 1.775 -1.111 4.088 0.00 0.00 -0.128 N ATOM 20 H LIG 1 0.981 -0.742 4.568 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 2.507 -1.585 4.575 0.00 0.00 +0.000 HD ENDBRANCH 4 19 BRANCH 5 22 ATOM 22 C LIG 1 -0.377 0.124 2.628 0.00 0.00 +0.343 C ATOM 23 O LIG 1 -0.329 0.644 3.749 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.508 0.046 1.864 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 -2.700 0.613 2.419 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 5 ENDMDL MODEL 578 REMARK Name = DCSD000627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.960 -1.080 -2.260 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.246 -0.060 -1.750 0.00 0.00 +0.074 C ATOM 3 C LIG 1 0.648 0.958 -2.688 0.00 0.00 +0.051 C ENDROOT BRANCH 2 4 ATOM 4 N LIG 1 0.991 0.166 -0.426 0.00 0.00 -0.133 N ATOM 5 H LIG 1 0.446 0.961 -0.176 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 1.359 -0.473 0.243 0.00 0.00 +0.000 HD ENDBRANCH 2 4 BRANCH 1 7 ATOM 7 C LIG 1 2.198 -1.266 -3.713 0.00 0.00 +0.343 C ATOM 8 O LIG 1 1.445 -0.919 -4.609 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.400 -1.887 -3.854 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 3.803 -2.150 -5.202 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 3 ENDMDL MODEL 579 REMARK Name = DCSD000628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.153 -3.393 0.008 0.00 0.00 +0.000 A ATOM 2 C LIG 1 5.062 -2.812 0.655 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.006 A ATOM 4 C LIG 1 4.108 -2.220 -1.484 0.00 0.00 +0.076 A ATOM 5 C LIG 1 5.199 -2.800 -2.131 0.00 0.00 +0.006 A ATOM 6 C LIG 1 6.221 -3.387 -1.385 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.799 -2.402 0.912 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.720 -1.828 1.585 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 11 C LIG 1 1.886 0.287 1.651 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.965 -0.287 0.978 0.00 0.00 -0.000 A BRANCH 10 13 ATOM 13 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.094 C ATOM 14 BR LIG 1 -1.371 1.290 1.461 0.00 0.00 -0.076 Br ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 4 15 ATOM 15 C LIG 1 3.061 -1.617 -2.301 0.00 0.00 +0.341 C ATOM 16 O LIG 1 1.879 -1.976 -2.293 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 3.554 -0.605 -3.076 0.00 0.00 -0.441 OA ATOM 18 C LIG 1 2.619 0.068 -3.926 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 580 REMARK Name = DCSD000629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.079 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.178 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 3.975 -2.741 -1.220 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 5.195 -2.160 0.644 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.375 -2.718 0.056 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 14 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 581 REMARK Name = DCSD000630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 -0.351 -1.058 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.673 -1.647 -0.863 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 0.734 -2.695 -1.109 0.00 0.00 +0.181 C ATOM 4 C LIG 1 0.274 -2.663 -2.571 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.299 -1.290 -2.927 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.648 -0.169 -2.503 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.741 -3.638 -2.795 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -1.484 -3.402 -2.218 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.491 -1.233 -4.342 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.382 -1.367 -4.741 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.042 1.073 -2.629 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.581 1.763 -2.354 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 13 22 ATOM 14 C LIG 1 1.899 -0.311 5.402 0.00 0.00 +0.196 C ATOM 15 O LIG 1 2.123 -0.560 4.006 0.00 0.00 -0.474 OA ATOM 16 C LIG 1 1.285 0.160 3.194 0.00 0.00 +0.147 A ATOM 17 C LIG 1 0.694 1.369 3.574 0.00 0.00 +0.103 A ATOM 18 C LIG 1 1.014 1.940 4.899 0.00 0.00 +0.183 C ATOM 19 O LIG 1 0.530 3.003 5.270 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 -0.153 2.047 2.695 0.00 0.00 +0.147 A ATOM 21 C LIG 1 -0.397 1.518 1.427 0.00 0.00 +0.074 A ATOM 22 C LIG 1 0.209 0.324 1.037 0.00 0.00 +0.147 A ATOM 23 C LIG 1 1.054 -0.353 1.917 0.00 0.00 +0.074 A ATOM 24 C LIG 1 2.021 1.178 5.720 0.00 0.00 +0.117 C BRANCH 14 26 ATOM 25 C LIG 1 2.452 -2.124 7.064 0.00 0.00 +0.003 A ATOM 26 C LIG 1 2.898 -1.123 6.200 0.00 0.00 +0.021 A ATOM 27 C LIG 1 4.263 -0.872 6.069 0.00 0.00 +0.044 A ATOM 28 C LIG 1 5.184 -1.621 6.802 0.00 0.00 +0.229 A ATOM 29 C LIG 1 4.738 -2.621 7.666 0.00 0.00 +0.177 A ATOM 30 C LIG 1 3.373 -2.873 7.797 0.00 0.00 +0.040 A BRANCH 28 31 ATOM 31 O LIG 1 6.515 -1.365 6.667 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 6.655 -0.645 6.033 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.627 -3.360 8.387 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 6.115 -4.557 7.785 0.00 0.00 +0.253 C ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 20 35 ATOM 35 O LIG 1 -0.759 3.224 3.019 0.00 0.00 -0.471 OA ATOM 36 C LIG 1 -2.042 3.144 3.638 0.00 0.00 +0.253 C ENDBRANCH 20 35 ENDBRANCH 13 22 ENDBRANCH 1 13 BRANCH 3 37 ATOM 37 C LIG 1 1.416 -3.999 -0.754 0.00 0.00 +0.177 C BRANCH 37 38 ATOM 38 O LIG 1 1.822 -3.953 0.605 0.00 0.00 -0.326 OA BRANCH 38 39 ATOM 39 C LIG 1 2.473 -5.162 0.993 0.00 0.00 +0.270 C ATOM 40 O LIG 1 3.821 -5.155 0.526 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 4.563 -4.034 1.009 0.00 0.00 +0.151 C ATOM 42 C LIG 1 5.936 -4.083 0.344 0.00 0.00 +0.035 C ATOM 43 C LIG 1 4.659 -4.078 2.537 0.00 0.00 +0.212 C ATOM 44 C LIG 1 3.266 -4.150 3.165 0.00 0.00 +0.220 C ATOM 45 C LIG 1 2.425 -5.250 2.518 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 5.306 -2.908 3.030 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 4.756 -2.155 2.763 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 3.410 -4.427 4.559 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 2.514 -4.465 4.924 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 2.938 -6.513 2.940 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 2.387 -7.188 2.516 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 15 ENDMDL MODEL 582 REMARK Name = DCSD000631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 1.428 -0.628 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.062 0.554 -1.508 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.131 -0.599 -0.787 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.255 N ATOM 5 C LIG 1 -0.560 -1.865 -1.435 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.504 0.881 0.767 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.437 1.643 1.592 0.00 0.00 +0.101 N ATOM 8 O LIG 1 -1.625 1.701 1.216 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 0.002 2.207 2.614 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.148 C BRANCH 10 11 ATOM 11 C LIG 1 1.398 -2.171 1.671 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 O LIG 1 1.758 -2.793 0.445 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 2.635 -3.187 0.578 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 583 REMARK Name = DCSD000632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 -2.272 1.405 0.00 0.00 +0.233 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.348 -3.288 2.396 0.00 0.00 -0.443 OA BRANCH 2 3 ATOM 3 C LIG 1 -2.482 -4.042 2.413 0.00 0.00 +0.341 C ATOM 4 O LIG 1 -3.436 -3.919 1.661 0.00 0.00 -0.245 OA BRANCH 3 8 ATOM 5 C LIG 1 -2.305 -6.979 5.514 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.238 -6.100 5.324 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.296 -5.142 4.312 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -2.421 -5.062 3.490 0.00 0.00 +0.076 A ATOM 9 C LIG 1 -3.487 -5.940 3.681 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -3.430 -6.898 4.693 0.00 0.00 +0.000 A ENDBRANCH 3 8 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.160 C BRANCH 11 12 ATOM 12 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.254 N ATOM 13 C LIG 1 -0.342 0.882 0.715 0.00 0.00 +0.378 C ATOM 14 C LIG 1 -0.011 1.452 -0.632 0.00 0.00 +0.195 C ATOM 15 N LIG 1 0.488 0.584 -1.452 0.00 0.00 -0.223 NA ATOM 16 C LIG 1 0.530 -0.585 -0.732 0.00 0.00 +0.126 C ATOM 17 C LIG 1 1.057 -1.845 -1.315 0.00 0.00 +0.072 C BRANCH 13 18 ATOM 18 N LIG 1 -1.782 1.050 0.929 0.00 0.00 +0.101 N ATOM 19 O LIG 1 -2.556 0.585 0.068 0.00 0.00 +0.043 OA ATOM 20 O LIG 1 -2.157 1.663 1.948 0.00 0.00 -0.575 OA ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 584 REMARK Name = DCSD000633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.130 -1.632 3.118 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.752 -1.158 1.807 0.00 0.00 -0.176 N ATOM 3 H LIG 1 -1.439 -0.652 1.256 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.513 -1.366 1.271 0.00 0.00 +0.331 C ATOM 5 O LIG 1 1.410 -1.968 1.867 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 0.686 -0.815 -0.021 0.00 0.00 -0.194 N ATOM 7 C LIG 1 1.995 -0.871 -0.670 0.00 0.00 +0.128 C ATOM 8 C LIG 1 1.783 -0.445 -2.121 0.00 0.00 +0.142 C ATOM 9 N LIG 1 0.470 0.230 -2.039 0.00 0.00 -0.146 N ATOM 10 C LIG 1 -0.224 -0.105 -0.834 0.00 0.00 +0.333 C ATOM 11 O LIG 1 -1.391 0.176 -0.603 0.00 0.00 -0.250 OA BRANCH 9 12 ATOM 12 S LIG 1 -0.226 0.854 -3.446 0.00 0.00 +0.062 S ATOM 13 O LIG 1 -1.488 1.498 -3.122 0.00 0.00 -0.154 OA ATOM 14 O LIG 1 0.785 1.552 -4.223 0.00 0.00 -0.154 OA ATOM 15 C LIG 1 -0.603 -0.660 -4.298 0.00 0.00 +0.200 C ENDBRANCH 9 12 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 C LIG 1 -2.800 -5.593 2.970 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.977 -4.721 1.895 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.435 -3.436 1.944 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -1.717 -3.024 3.066 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.540 -3.896 4.140 0.00 0.00 -0.002 A ATOM 21 C LIG 1 -2.082 -5.180 4.092 0.00 0.00 -0.000 A ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 -2.105 -0.629 3.724 0.00 0.00 +0.266 C ATOM 23 O LIG 1 -2.942 -0.026 3.056 0.00 0.00 -0.271 OA ATOM 24 N LIG 1 -1.949 -0.534 5.091 0.00 0.00 -0.193 N ATOM 25 H LIG 1 -1.236 -1.066 5.566 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 CA LIG 1 -2.788 0.323 5.924 0.00 0.00 +0.200 C ATOM 27 C LIG 1 -4.215 -0.206 6.146 0.00 0.00 +0.153 C ATOM 28 S LIG 1 -5.545 1.053 6.175 0.00 0.00 -0.118 S ATOM 29 C LIG 1 -5.601 1.153 8.033 0.00 0.00 +0.068 C ATOM 30 C LIG 1 -4.896 2.457 8.445 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -7.066 1.224 8.478 0.00 0.00 +0.013 C ATOM 32 CA LIG 1 -4.837 -0.084 8.565 0.00 0.00 +0.189 C ATOM 33 N LIG 1 -3.854 -0.401 7.550 0.00 0.00 -0.259 N ATOM 34 C LIG 1 -2.595 0.110 7.439 0.00 0.00 +0.249 C ATOM 35 O LIG 1 -1.746 0.387 8.254 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.723 -1.294 8.815 0.00 0.00 +0.383 C ATOM 37 OXT LIG 1 -5.666 -1.760 9.988 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 -6.401 -1.680 7.823 0.00 0.00 -0.244 OA ENDBRANCH 32 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 585 REMARK Name = DCSD000634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.030 2.178 -0.488 0.00 0.00 +0.335 C ATOM 3 O LIG 1 -0.058 2.735 -0.394 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 1.190 0.784 -1.078 0.00 0.00 +0.190 C ATOM 5 C LIG 1 1.781 -0.163 -0.045 0.00 0.00 +0.033 C BRANCH 4 6 ATOM 6 N LIG 1 -0.058 0.266 -1.576 0.00 0.00 -0.121 NA ATOM 7 H LIG 1 -0.727 0.903 -1.976 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.160 -0.727 -1.703 0.00 0.00 +0.000 HD ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.235 C BRANCH 9 13 ATOM 10 C LIG 1 6.108 5.249 1.613 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.621 5.538 0.338 0.00 0.00 -0.000 A ATOM 12 C LIG 1 4.336 5.136 -0.025 0.00 0.00 -0.001 A ATOM 13 C LIG 1 3.537 4.446 0.886 0.00 0.00 +0.021 A ATOM 14 C LIG 1 4.024 4.157 2.161 0.00 0.00 -0.001 A ATOM 15 C LIG 1 5.309 4.559 2.524 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 586 REMARK Name = DCSD000635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 -1.815 0.327 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.527 -2.442 1.183 0.00 0.00 +0.017 A ATOM 3 C LIG 1 4.836 -1.961 1.180 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 5.295 -0.619 0.197 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 5.804 -2.567 1.981 0.00 0.00 +0.022 A ATOM 6 C LIG 1 5.463 -3.654 2.785 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 6.657 -4.401 3.774 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 4.154 -4.136 2.788 0.00 0.00 +0.011 A ATOM 9 C LIG 1 3.186 -3.530 1.987 0.00 0.00 -0.000 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 2.023 -2.791 -0.626 0.00 0.00 -0.345 OA BRANCH 10 11 ATOM 11 C LIG 1 2.926 -2.872 -1.717 0.00 0.00 +0.170 C BRANCH 11 13 ATOM 12 C LIG 1 1.845 -3.476 -3.873 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.434 -3.908 -2.685 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.555 -5.272 -2.421 0.00 0.00 +0.057 A ATOM 15 CL LIG 1 3.279 -5.843 -0.962 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 2.088 -6.205 -3.346 0.00 0.00 +0.022 A ATOM 17 C LIG 1 1.499 -5.774 -4.535 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 0.920 -6.925 -5.676 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 1.378 -4.409 -4.799 0.00 0.00 +0.011 A ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.142 C BRANCH 20 21 ATOM 21 N LIG 1 0.522 -0.322 0.457 0.00 0.00 -0.305 N ATOM 22 C LIG 1 -0.579 -0.611 -0.477 0.00 0.00 +0.532 C ATOM 23 C LIG 1 -0.896 0.805 -0.857 0.00 0.00 +0.216 C ATOM 24 N LIG 1 -0.147 1.682 -0.271 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 0.701 0.946 0.520 0.00 0.00 -0.352 C ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 587 REMARK Name = DCSD000636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.579 0.296 -0.906 0.00 0.00 +0.080 C ATOM 2 N LIG 1 0.935 0.798 -1.909 0.00 0.00 -0.264 NA ATOM 3 C LIG 1 -0.256 1.613 -1.671 0.00 0.00 +0.947 C ATOM 4 C LIG 1 -1.452 0.818 -1.186 0.00 0.00 -0.154 C ATOM 5 N LIG 1 -1.137 -0.163 -0.132 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -1.496 -1.336 -0.501 0.00 0.00 +0.124 C ATOM 7 N LIG 1 -2.080 -1.382 -1.745 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 -1.226 -2.576 0.276 0.00 0.00 +0.165 C ATOM 9 C LIG 1 -0.200 0.112 0.870 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.605 0.127 2.206 0.00 0.00 -0.222 A ATOM 11 C LIG 1 0.324 0.446 3.196 0.00 0.00 -0.228 A ATOM 12 C LIG 1 1.643 0.751 2.853 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 2.777 1.151 4.086 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 2.049 0.727 1.517 0.00 0.00 -0.226 A ATOM 15 C LIG 1 -2.031 -0.162 -2.181 0.00 0.00 +0.208 C ATOM 16 C LIG 1 1.129 0.400 0.517 0.00 0.00 +0.034 A ENDROOT BRANCH 1 19 ATOM 17 C LIG 1 4.354 -2.258 -0.663 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.191 -1.540 -0.388 0.00 0.00 +0.004 A ATOM 19 C LIG 1 2.823 -0.469 -1.203 0.00 0.00 +0.045 A ATOM 20 C LIG 1 3.619 -0.118 -2.294 0.00 0.00 +0.141 A ATOM 21 F LIG 1 3.276 0.909 -3.085 0.00 0.00 -0.204 F ATOM 22 C LIG 1 4.782 -0.837 -2.569 0.00 0.00 +0.030 A ATOM 23 C LIG 1 5.150 -1.907 -1.753 0.00 0.00 +0.002 A ENDBRANCH 1 19 TORSDOF 1 ENDMDL MODEL 588 REMARK Name = DCSD000637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.203 3.353 0.550 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.165 2.390 -0.456 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.170 1.395 -0.468 0.00 0.00 -0.020 A ATOM 4 C LIG 1 1.221 0.338 -1.537 0.00 0.00 +0.055 C ATOM 5 C LIG 1 1.387 -1.022 -0.914 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.332 -1.599 -0.190 0.00 0.00 +0.128 A ATOM 7 N LIG 1 -0.883 -0.908 -0.101 0.00 0.00 -0.289 N ATOM 8 C LIG 1 -0.981 0.389 0.610 0.00 0.00 +0.112 C ATOM 9 C LIG 1 -2.259 1.112 0.113 0.00 0.00 +0.097 C ATOM 10 N LIG 1 -3.453 0.269 0.280 0.00 0.00 -0.268 NA ATOM 11 C LIG 1 -4.653 0.986 -0.149 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -3.305 -0.982 -0.473 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -2.076 -1.758 -0.001 0.00 0.00 +0.110 C ATOM 14 N LIG 1 0.464 -2.840 0.354 0.00 0.00 -0.230 NA ATOM 15 C LIG 1 1.643 -3.486 0.217 0.00 0.00 +0.100 A ATOM 16 C LIG 1 2.731 -2.973 -0.458 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.595 -1.719 -1.032 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.190 1.370 0.542 0.00 0.00 -0.007 A ATOM 19 C LIG 1 0.257 2.353 1.554 0.00 0.00 -0.003 A ATOM 20 C LIG 1 1.251 3.332 1.559 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 589 REMARK Name = DCSD000638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.022 A ATOM 4 C LIG 1 3.986 -2.288 2.773 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.374 0.121 2.666 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -1.317 0.664 1.978 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -0.389 0.087 3.954 0.00 0.00 -0.241 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 590 REMARK Name = DCSD000639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.200 -0.612 3.233 0.00 0.00 +0.286 C ATOM 2 O LIG 1 -1.918 -0.967 3.430 0.00 0.00 -0.485 OA ATOM 3 N LIG 1 -1.351 -1.001 2.128 0.00 0.00 -0.227 NA ATOM 4 N LIG 1 -2.288 -0.676 1.256 0.00 0.00 -0.114 N ATOM 5 N LIG 1 -3.975 -0.496 4.235 0.00 0.00 -0.103 N ATOM 6 H LIG 1 -4.963 -0.221 4.068 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -3.619 -0.714 5.639 0.00 0.00 +0.428 C ATOM 8 O LIG 1 -2.478 -1.041 5.935 0.00 0.00 -0.224 OA ATOM 9 C LIG 1 -3.581 -0.388 1.831 0.00 0.00 +0.364 C ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -2.013 -0.627 -0.177 0.00 0.00 -0.116 N ATOM 11 C LIG 1 -2.992 0.102 -0.991 0.00 0.00 +0.186 C ATOM 12 C LIG 1 -2.708 -0.091 -2.477 0.00 0.00 +0.170 C ATOM 13 O LIG 1 -1.378 0.320 -2.788 0.00 0.00 -0.350 OA ATOM 14 C LIG 1 -0.428 -0.450 -2.053 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -0.641 -0.268 -0.553 0.00 0.00 +0.186 C ENDBRANCH 4 10 BRANCH 7 16 ATOM 16 O LIG 1 -4.659 -0.515 6.492 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.363 -0.714 7.878 0.00 0.00 +0.210 C ATOM 18 C LIG 1 -5.614 -0.456 8.691 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 3 ENDMDL MODEL 591 REMARK Name = DCSD000641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.583 -0.927 -0.015 0.00 0.00 +0.465 C ATOM 2 N LIG 1 -0.111 -1.924 0.436 0.00 0.00 +0.127 NA ATOM 3 H LIG 1 -0.827 -1.565 1.077 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.615 -1.029 -0.886 0.00 0.00 -0.185 N ATOM 5 C LIG 1 2.006 0.076 -1.751 0.00 0.00 +0.200 C ATOM 6 C LIG 1 2.262 -0.433 -3.163 0.00 0.00 +0.183 C ATOM 7 O LIG 1 3.204 -1.511 -3.139 0.00 0.00 -0.347 OA ATOM 8 C LIG 1 2.703 -2.619 -2.384 0.00 0.00 +0.183 C ATOM 9 C LIG 1 2.468 -2.208 -0.937 0.00 0.00 +0.200 C ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 N LIG 1 0.299 0.426 0.392 0.00 0.00 +0.009 N ATOM 11 H LIG 1 1.103 1.054 0.405 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -0.923 0.996 0.770 0.00 0.00 +0.544 C ATOM 13 N LIG 1 -2.099 0.256 0.797 0.00 0.00 +0.136 N ATOM 14 H LIG 1 -2.114 -0.728 0.541 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -2.981 0.682 1.072 0.00 0.00 +0.000 HD BRANCH 12 16 ATOM 16 N LIG 1 -0.961 2.340 1.128 0.00 0.00 +0.136 N ATOM 17 H LIG 1 -1.831 2.787 1.409 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -0.120 2.911 1.120 0.00 0.00 +0.000 HD ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 592 REMARK Name = DCSD000642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.347 1.593 -2.396 0.00 0.00 -0.199 N ATOM 2 H LIG 1 5.951 1.531 -1.572 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.452 2.713 -3.224 0.00 0.00 +0.268 C ATOM 4 O LIG 1 4.832 2.856 -4.274 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 6.403 3.769 -2.792 0.00 0.00 +0.090 A ATOM 6 C LIG 1 5.961 5.067 -2.534 0.00 0.00 +0.144 A ATOM 7 C LIG 1 6.868 6.046 -2.129 0.00 0.00 +0.056 A ATOM 8 C LIG 1 8.218 5.727 -1.981 0.00 0.00 +0.103 A ATOM 9 C LIG 1 8.660 4.429 -2.239 0.00 0.00 +0.075 A ATOM 10 CL LIG 1 10.322 3.990 -2.063 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 7.753 3.450 -2.644 0.00 0.00 +0.020 A BRANCH 8 12 ATOM 12 N LIG 1 9.113 6.739 -1.567 0.00 0.00 -0.127 N ATOM 13 H LIG 1 10.088 6.529 -1.505 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 8.769 7.667 -1.435 0.00 0.00 +0.000 HD ENDBRANCH 8 12 BRANCH 6 15 ATOM 15 O LIG 1 4.646 5.398 -2.671 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 3.975 5.881 -1.508 0.00 0.00 +0.205 C ATOM 17 C LIG 1 2.509 5.515 -1.597 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 C LIG 1 4.497 0.486 -2.688 0.00 0.00 +0.146 C BRANCH 18 21 ATOM 19 N LIG 1 1.859 1.010 0.011 0.00 0.00 -0.265 NA ATOM 20 C LIG 1 3.209 0.856 -0.554 0.00 0.00 +0.104 C ATOM 21 C LIG 1 3.120 0.714 -2.078 0.00 0.00 +0.153 C ATOM 22 O LIG 1 2.303 -0.413 -2.414 0.00 0.00 -0.351 OA ATOM 23 C LIG 1 0.982 -0.261 -1.892 0.00 0.00 +0.160 C ATOM 24 C LIG 1 1.022 -0.135 -0.372 0.00 0.00 +0.105 C BRANCH 19 25 ATOM 25 C LIG 1 1.918 1.145 1.465 0.00 0.00 +0.099 C BRANCH 25 27 ATOM 26 C LIG 1 3.687 2.820 2.065 0.00 0.00 -0.001 A ATOM 27 C LIG 1 2.336 2.525 1.884 0.00 0.00 -0.006 A ATOM 28 C LIG 1 1.373 3.511 2.093 0.00 0.00 -0.001 A ATOM 29 C LIG 1 1.760 4.793 2.484 0.00 0.00 +0.029 A ATOM 30 C LIG 1 3.111 5.089 2.665 0.00 0.00 +0.140 A ATOM 31 F LIG 1 3.483 6.319 3.042 0.00 0.00 -0.204 F ATOM 32 C LIG 1 4.075 4.102 2.456 0.00 0.00 +0.029 A ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 593 REMARK Name = DCSD000643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.156 -2.438 3.228 0.00 0.00 +0.229 A ATOM 2 C LIG 1 3.964 -1.644 4.016 0.00 0.00 +0.176 A ATOM 3 CL LIG 1 3.348 -0.346 4.963 0.00 0.00 -0.058 Cl ATOM 4 N LIG 1 5.300 -1.804 4.121 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 5.810 -2.814 3.390 0.00 0.00 +0.144 A ATOM 6 N LIG 1 5.131 -3.655 2.587 0.00 0.00 -0.194 NA ATOM 7 C LIG 1 7.283 -3.023 3.481 0.00 0.00 +0.074 C ATOM 8 C LIG 1 3.801 -3.438 2.529 0.00 0.00 +0.262 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 1.771 -2.251 3.136 0.00 0.00 -0.030 N ATOM 10 H LIG 1 1.430 -1.307 3.256 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 0.804 -3.183 2.902 0.00 0.00 +0.439 C ATOM 12 N LIG 1 -0.319 -2.763 2.255 0.00 0.00 -0.059 N ATOM 13 H LIG 1 -0.499 -1.820 1.934 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.237 -3.848 2.087 0.00 0.00 +0.254 C ATOM 15 C LIG 1 -0.463 -4.998 2.745 0.00 0.00 +0.264 C ATOM 16 N LIG 1 0.838 -4.450 3.237 0.00 0.00 -0.092 NA ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 8 17 ATOM 17 O LIG 1 3.085 -4.280 1.719 0.00 0.00 -0.454 OA ATOM 18 C LIG 1 3.821 -5.286 1.032 0.00 0.00 +0.254 C ENDBRANCH 8 17 TORSDOF 3 ENDMDL MODEL 594 REMARK Name = DCSD000644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 595 REMARK Name = DCSD000645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.144 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.216 -2.279 -1.448 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.493 -1.848 -2.340 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.510 -2.982 -1.774 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.424 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.549 0.070 1.953 0.00 0.00 +0.509 C ATOM 14 F LIG 1 -1.715 1.247 1.301 0.00 0.00 -0.155 F ATOM 15 F LIG 1 -2.512 0.019 2.909 0.00 0.00 -0.155 F ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 596 REMARK Name = DCSD000646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.508 -6.410 4.509 0.00 0.00 +0.473 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.352 -5.844 3.815 0.00 0.00 -0.212 NA ATOM 3 H LIG 1 0.521 -5.896 2.806 0.00 0.00 -0.246 HD BRANCH 2 4 ATOM 4 C LIG 1 -0.861 -6.546 4.150 0.00 0.00 -0.376 C BRANCH 4 8 ATOM 5 C LIG 1 -4.286 -4.912 2.168 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.549 -5.930 1.562 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -2.433 -6.462 2.208 0.00 0.00 +0.362 A ATOM 8 C LIG 1 -2.054 -5.976 3.460 0.00 0.00 -0.005 A ATOM 9 C LIG 1 -2.791 -4.958 4.065 0.00 0.00 +0.123 A ATOM 10 C LIG 1 -3.907 -4.426 3.419 0.00 0.00 -0.246 A ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.805 -5.723 4.116 0.00 0.00 +0.108 C BRANCH 11 12 ATOM 12 N LIG 1 3.942 -6.296 4.785 0.00 0.00 -0.212 NA ATOM 13 H LIG 1 3.826 -6.229 5.802 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 5.184 -5.614 4.418 0.00 0.00 +0.115 C BRANCH 14 15 ATOM 15 C LIG 1 6.381 -6.229 5.084 0.00 0.00 -0.005 A ATOM 16 C LIG 1 7.072 -7.265 4.456 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.183 -7.838 5.074 0.00 0.00 -0.000 A ATOM 18 C LIG 1 8.604 -7.374 6.320 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.913 -6.338 6.949 0.00 0.00 -0.000 A ATOM 20 C LIG 1 6.801 -5.766 6.331 0.00 0.00 -0.003 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 597 REMARK Name = DCSD000647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.953 3.077 2.263 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 N ALA A 1 3.599 3.379 0.987 0.00 0.00 -0.199 NA ATOM 3 H ALA A 1 3.468 2.592 0.355 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CA ALA A 1 5.022 3.618 1.174 0.00 0.00 +0.176 C ATOM 5 CB ALA A 1 5.538 4.543 0.082 0.00 0.00 +0.031 C BRANCH 4 6 ATOM 6 C ALA A 1 5.789 2.291 1.290 0.00 0.00 +0.380 C ATOM 7 OXT ALA A 1 6.337 2.100 2.415 0.00 0.00 -0.244 OA ATOM 8 O ALA A 1 5.791 1.550 0.268 0.00 0.00 -0.244 OA ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C UNK A 0 2.721 4.395 2.983 0.00 0.00 +0.333 C ATOM 10 O UNK A 0 2.470 5.464 2.441 0.00 0.00 -0.249 OA BRANCH 9 11 ATOM 11 O UNK A 0 2.831 4.195 4.331 0.00 0.00 -0.448 OA BRANCH 11 12 ATOM 12 C UNK A 0 2.628 5.353 5.146 0.00 0.00 +0.209 C ATOM 13 C UNK A 0 2.782 4.965 6.602 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 1 14 ATOM 14 C UNK A 0 1.610 2.355 2.064 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 0 0.586 3.103 1.197 0.00 0.00 +0.028 C BRANCH 15 19 ATOM 16 C UNK A 0 -3.063 0.924 0.561 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 -2.944 1.780 1.655 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 -1.759 2.487 1.862 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 -0.694 2.338 0.973 0.00 0.00 -0.022 A ATOM 20 C UNK A 0 -0.814 1.482 -0.121 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -1.998 0.775 -0.328 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 598 REMARK Name = DCSD000648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.301 2.239 0.121 0.00 0.00 +0.178 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.599 3.379 0.987 0.00 0.00 -0.228 N ATOM 3 C LIG 1 4.784 3.460 1.789 0.00 0.00 +0.178 C ATOM 4 C LIG 1 4.887 2.379 2.847 0.00 0.00 +0.034 C ATOM 5 C LIG 1 4.537 4.811 2.415 0.00 0.00 +0.343 C ATOM 6 O LIG 1 3.351 5.326 1.978 0.00 0.00 -0.377 OA ATOM 7 O LIG 1 5.281 5.370 3.207 0.00 0.00 -0.248 OA ATOM 8 C LIG 1 2.774 4.460 1.103 0.00 0.00 +0.412 C ATOM 9 O LIG 1 1.707 4.670 0.544 0.00 0.00 -0.226 OA ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 2.034 1.585 0.645 0.00 0.00 +0.335 C ATOM 11 O LIG 1 1.363 1.992 1.585 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 1.760 0.474 -0.104 0.00 0.00 -0.447 OA BRANCH 12 13 ATOM 13 C LIG 1 0.582 -0.248 0.269 0.00 0.00 +0.209 C ATOM 14 C LIG 1 0.422 -1.440 -0.651 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 1 15 ATOM 15 C LIG 1 3.091 2.673 -1.339 0.00 0.00 +0.036 C BRANCH 15 16 ATOM 16 C LIG 1 4.314 3.309 -2.016 0.00 0.00 +0.029 C BRANCH 16 20 ATOM 17 C LIG 1 3.675 4.325 -6.143 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.392 5.256 -5.143 0.00 0.00 -0.000 A ATOM 19 C LIG 1 3.599 4.926 -3.804 0.00 0.00 -0.004 A ATOM 20 C LIG 1 4.090 3.665 -3.464 0.00 0.00 -0.022 A ATOM 21 C LIG 1 4.374 2.735 -4.464 0.00 0.00 -0.004 A ATOM 22 C LIG 1 4.167 3.065 -5.803 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 599 REMARK Name = DCSD000649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.259 N ATOM 8 C LIG 1 4.306 -1.818 4.038 0.00 0.00 +0.230 C ATOM 9 O LIG 1 4.718 -2.580 4.917 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 4.245 -0.342 4.355 0.00 0.00 +0.095 C BRANCH 7 11 ATOM 11 C LIG 1 4.589 -3.448 2.140 0.00 0.00 +0.098 C ATOM 12 C LIG 1 3.856 -4.699 2.488 0.00 0.00 +0.024 C ENDBRANCH 7 11 ENDBRANCH 3 7 BRANCH 5 13 ATOM 13 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.197 C ATOM 14 O LIG 1 -1.495 0.122 2.152 0.00 0.00 -0.286 OA BRANCH 13 15 ATOM 15 C LIG 1 -0.134 0.697 4.021 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.140 1.244 4.712 0.00 0.00 +0.065 C BRANCH 16 17 ATOM 17 N LIG 1 -1.079 1.798 5.951 0.00 0.00 -0.303 N ATOM 18 C LIG 1 0.096 1.641 6.804 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -2.261 2.365 6.596 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 600 REMARK Name = DCSD000650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.022 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.004 A ENDROOT BRANCH 8 11 ATOM 11 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 4.800 -6.851 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 11 BRANCH 5 13 ATOM 13 C LIG 1 -0.132 0.383 -0.015 0.00 0.00 +0.034 C BRANCH 13 14 ATOM 14 C LIG 1 -0.783 0.723 -1.361 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -1.263 2.157 -1.431 0.00 0.00 +0.151 C ATOM 16 O LIG 1 -1.177 2.966 -0.517 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 -1.873 2.562 -2.731 0.00 0.00 +0.072 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 601 REMARK Name = DCSD000651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.199 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.676 0.017 -2.487 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -3.386 0.977 -2.211 0.00 0.00 -0.273 OA ATOM 4 N MET A 1 -1.304 -0.056 -2.347 0.00 0.00 -0.196 N ATOM 5 H MET A 1 -0.836 -0.916 -2.614 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -3.298 -1.225 -3.033 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C MET A 1 0.868 1.050 -2.539 0.00 0.00 +0.384 C ATOM 8 OXT MET A 1 1.078 2.076 -3.250 0.00 0.00 -0.244 OA ATOM 9 O MET A 1 1.615 0.054 -2.337 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG MET A 1 0.332 2.191 0.268 0.00 0.00 +0.060 C BRANCH 11 12 ATOM 12 SD MET A 1 0.429 2.083 2.079 0.00 0.00 -0.139 S ATOM 13 CE MET A 1 1.850 0.973 2.199 0.00 0.00 +0.069 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 602 REMARK Name = DCSD000652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 0.806 -2.133 -3.567 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 1.774 -1.391 -3.448 0.00 0.00 -0.273 OA ATOM 4 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.196 N ATOM 5 H GLU A 1 -0.509 -3.551 -2.836 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 0.054 -2.161 -4.857 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C GLU A 1 0.753 -4.576 -0.801 0.00 0.00 +0.384 C ATOM 8 OXT GLU A 1 1.858 -5.174 -0.650 0.00 0.00 -0.244 OA ATOM 9 O GLU A 1 -0.418 -5.007 -0.618 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG GLU A 1 0.949 -2.080 1.057 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 CD GLU A 1 2.455 -1.796 1.060 0.00 0.00 +0.365 C ATOM 13 OE2 GLU A 1 2.831 -0.970 0.179 0.00 0.00 -0.246 OA ATOM 14 OE1 GLU A 1 3.136 -2.397 1.936 0.00 0.00 -0.246 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 603 REMARK Name = DCSD000653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 3.486 -4.390 1.631 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 3.664 -4.791 2.776 0.00 0.00 -0.273 OA ATOM 4 N LEU A 1 2.336 -3.810 1.134 0.00 0.00 -0.196 N ATOM 5 H LEU A 1 2.322 -3.521 0.162 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 4.584 -4.514 0.628 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LEU A 1 0.256 -4.847 1.894 0.00 0.00 +0.384 C ATOM 8 OXT LEU A 1 0.108 -5.457 2.990 0.00 0.00 -0.244 OA ATOM 9 O LEU A 1 -0.236 -5.105 0.758 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 12 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 13 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 604 REMARK Name = DCSD000654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.199 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.676 0.017 -2.487 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -3.386 0.977 -2.211 0.00 0.00 -0.273 OA ATOM 4 N MET A 1 -1.304 -0.056 -2.347 0.00 0.00 -0.196 N ATOM 5 H MET A 1 -0.836 -0.916 -2.614 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -3.298 -1.225 -3.033 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C MET A 1 0.868 1.050 -2.539 0.00 0.00 +0.384 C ATOM 8 OXT MET A 1 1.078 2.076 -3.250 0.00 0.00 -0.244 OA ATOM 9 O MET A 1 1.615 0.054 -2.337 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG MET A 1 0.332 2.191 0.268 0.00 0.00 +0.060 C BRANCH 11 12 ATOM 12 SD MET A 1 0.429 2.083 2.079 0.00 0.00 -0.139 S ATOM 13 CE MET A 1 1.850 0.973 2.199 0.00 0.00 +0.069 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 605 REMARK Name = DCSD000656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.102 -1.565 -2.582 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 4.043 -0.102 -2.715 0.00 0.00 +0.090 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.841 -2.154 -3.058 0.00 0.00 +0.099 C BRANCH 3 5 ATOM 4 C LIG 1 2.386 -4.594 -2.797 0.00 0.00 -0.003 C ATOM 5 C LIG 1 3.068 -3.596 -3.382 0.00 0.00 -0.009 C BRANCH 4 9 ATOM 6 C LIG 1 2.922 -8.681 -3.712 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.750 -8.254 -3.089 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.573 -6.903 -2.787 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.568 -5.981 -3.107 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.741 -6.408 -3.730 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.918 -7.758 -4.032 0.00 0.00 +0.000 A ENDBRANCH 4 9 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 5.693 -1.416 -0.743 0.00 0.00 -0.006 A ATOM 14 C LIG 1 6.920 -1.964 -1.151 0.00 0.00 -0.003 A ATOM 15 C LIG 1 8.124 -1.407 -0.658 0.00 0.00 -0.000 A ATOM 16 C LIG 1 8.066 -0.320 0.229 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.838 0.211 0.624 0.00 0.00 -0.000 A ATOM 18 C LIG 1 9.351 -1.955 -1.067 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.391 -3.035 -1.948 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.207 -3.582 -2.433 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.979 -3.051 -2.038 0.00 0.00 -0.000 A ATOM 22 C LIG 1 5.654 -0.336 0.139 0.00 0.00 -0.003 A ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 606 REMARK Name = DCSD000657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.347 2.671 3.073 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -2.274 3.026 4.097 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -3.459 2.229 4.065 0.00 0.00 +0.184 C ATOM 4 C LIG 1 -3.115 0.757 4.317 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -2.072 0.266 3.311 0.00 0.00 +0.218 C ATOM 6 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.220 C ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -2.688 0.180 2.025 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 -2.004 -0.133 1.415 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 4 9 ATOM 9 O LIG 1 -4.278 -0.056 4.181 0.00 0.00 -0.218 OA ATOM 10 H LIG 1 -4.002 -0.966 4.370 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.133 1.097 4.433 0.00 0.00 -0.322 OA BRANCH 11 12 ATOM 12 C LIG 1 0.853 0.071 4.321 0.00 0.00 +0.270 C ATOM 13 O LIG 1 2.067 0.621 3.815 0.00 0.00 -0.328 OA ATOM 14 C LIG 1 2.570 1.683 4.629 0.00 0.00 +0.151 C ATOM 15 C LIG 1 3.792 2.255 3.917 0.00 0.00 +0.035 C ATOM 16 C LIG 1 2.908 1.163 6.030 0.00 0.00 +0.212 C ATOM 17 C LIG 1 1.691 0.488 6.665 0.00 0.00 +0.220 C ATOM 18 C LIG 1 1.064 -0.528 5.712 0.00 0.00 +0.241 C BRANCH 18 19 ATOM 19 O LIG 1 -0.194 -0.933 6.251 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -0.566 -1.575 5.628 0.00 0.00 +0.000 HD ENDBRANCH 18 19 BRANCH 17 21 ATOM 21 O LIG 1 2.113 -0.182 7.854 0.00 0.00 -0.217 OA ATOM 22 H LIG 1 2.776 -0.833 7.579 0.00 0.00 +0.000 HD ENDBRANCH 17 21 BRANCH 16 23 ATOM 23 O LIG 1 3.309 2.238 6.876 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 2.553 2.843 6.930 0.00 0.00 +0.000 HD ENDBRANCH 16 23 ENDBRANCH 11 12 ENDBRANCH 6 11 BRANCH 3 25 ATOM 25 C LIG 1 -4.406 2.787 5.123 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 -4.663 4.147 4.825 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -5.266 4.481 5.510 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 1 28 ATOM 28 O LIG 1 -1.970 2.789 1.795 0.00 0.00 -0.450 OA BRANCH 28 32 ATOM 29 C LIG 1 -1.687 6.490 -0.079 0.00 0.00 +0.113 A ATOM 30 C LIG 1 -1.161 5.354 -0.695 0.00 0.00 +0.204 A ATOM 31 C LIG 1 -1.256 4.112 -0.066 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -1.877 4.006 1.179 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -2.403 5.142 1.794 0.00 0.00 +0.079 A ATOM 34 C LIG 1 -2.308 6.384 1.166 0.00 0.00 +0.204 A BRANCH 34 35 ATOM 35 O LIG 1 -2.829 7.480 1.786 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -3.220 7.229 2.637 0.00 0.00 +0.000 HD ENDBRANCH 34 35 BRANCH 30 37 ATOM 37 O LIG 1 -0.551 5.435 -1.911 0.00 0.00 -0.286 OA ATOM 38 H LIG 1 -0.245 4.559 -2.191 0.00 0.00 +0.000 HD ENDBRANCH 30 37 BRANCH 29 39 ATOM 39 C LIG 1 -1.588 7.788 -0.736 0.00 0.00 +0.180 C ATOM 40 O LIG 1 -2.105 7.973 -1.855 0.00 0.00 -0.291 OA BRANCH 39 41 ATOM 41 C LIG 1 -0.839 8.940 -0.045 0.00 0.00 +0.074 C BRANCH 41 42 ATOM 42 C LIG 1 -0.168 9.901 -1.030 0.00 0.00 +0.035 C BRANCH 42 44 ATOM 43 C LIG 1 -0.102 12.198 -0.011 0.00 0.00 -0.001 A ATOM 44 C LIG 1 0.562 11.009 -0.316 0.00 0.00 -0.021 A ATOM 45 C LIG 1 1.901 10.847 0.038 0.00 0.00 -0.001 A ATOM 46 C LIG 1 2.577 11.873 0.699 0.00 0.00 +0.042 A ATOM 47 C LIG 1 1.913 13.062 1.004 0.00 0.00 +0.196 A ATOM 48 C LIG 1 0.574 13.224 0.649 0.00 0.00 +0.042 A BRANCH 47 49 ATOM 49 O LIG 1 2.573 14.064 1.647 0.00 0.00 -0.287 OA ATOM 50 H LIG 1 3.491 13.803 1.825 0.00 0.00 +0.000 HD ENDBRANCH 47 49 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 18 ENDMDL MODEL 607 REMARK Name = DCSD000658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.010 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.004 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.147 C BRANCH 11 12 ATOM 12 C LIG 1 4.105 -1.530 -2.631 0.00 0.00 +0.337 C ATOM 13 N LIG 1 4.053 -2.437 -3.646 0.00 0.00 -0.030 N ATOM 14 H LIG 1 4.188 -3.437 -3.561 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.730 -1.779 -4.876 0.00 0.00 +0.308 C ATOM 16 C LIG 1 3.648 -0.314 -4.420 0.00 0.00 +0.318 C ATOM 17 N LIG 1 3.876 -0.280 -2.942 0.00 0.00 -0.061 NA ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 608 REMARK Name = DCSD000659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.010 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.333 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.531 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.341 C BRANCH 11 12 ATOM 12 C LIG 1 4.105 -1.530 -2.631 0.00 0.00 +0.337 C ATOM 13 N LIG 1 4.053 -2.437 -3.646 0.00 0.00 -0.030 N ATOM 14 H LIG 1 4.188 -3.437 -3.561 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.730 -1.779 -4.876 0.00 0.00 +0.308 C ATOM 16 C LIG 1 3.648 -0.314 -4.420 0.00 0.00 +0.318 C ATOM 17 N LIG 1 3.876 -0.280 -2.942 0.00 0.00 -0.061 NA ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 609 REMARK Name = DCSD000660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 S LIG 1 4.566 -1.794 -1.316 0.00 0.00 +0.000 S ATOM 12 O LIG 1 3.804 -1.067 -2.339 0.00 0.00 +0.000 OA ATOM 13 O LIG 1 5.695 -2.567 -1.852 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 4.891 -1.016 -0.115 0.00 0.00 -1.000 OA ENDBRANCH 7 11 BRANCH 4 15 ATOM 15 N LIG 1 0.905 -6.069 0.641 0.00 0.00 +0.000 N ATOM 16 H LIG 1 -0.041 -5.875 0.890 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 1.262 -6.999 0.612 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 610 REMARK Name = DCSD000661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.012 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.004 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.132 0.383 -0.015 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -0.143 0.947 -1.443 0.00 0.00 +0.017 C BRANCH 11 13 ATOM 13 C LIG 1 0.686 1.241 0.981 0.00 0.00 +0.368 C ATOM 14 O LIG 1 1.150 0.646 1.993 0.00 0.00 -0.245 OA ATOM 15 O LIG 1 0.791 2.461 0.656 0.00 0.00 -0.245 OA ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 8 16 ATOM 16 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 4.800 -6.851 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 16 TORSDOF 3 ENDMDL MODEL 611 REMARK Name = DCSD000662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.132 0.383 -0.015 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.143 0.947 -1.443 0.00 0.00 +0.000 C BRANCH 11 13 ATOM 13 C LIG 1 0.686 1.241 0.981 0.00 0.00 +0.000 C ATOM 14 O LIG 1 1.150 0.646 1.993 0.00 0.00 -0.500 OA ATOM 15 O LIG 1 0.791 2.461 0.656 0.00 0.00 -0.500 OA ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 8 16 ATOM 16 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 +0.000 OA ATOM 17 C LIG 1 4.800 -6.851 -0.600 0.00 0.00 +0.000 C ENDBRANCH 8 16 TORSDOF 3 ENDMDL MODEL 612 REMARK Name = DCSD000664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 3.557 4.528 1.581 0.00 0.00 +0.077 S ATOM 2 O LIG 1 4.837 4.327 2.231 0.00 0.00 -0.152 OA ATOM 3 O LIG 1 3.408 5.550 0.562 0.00 0.00 -0.152 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 1.679 4.659 5.160 0.00 0.00 -0.003 A ATOM 5 C LIG 1 0.515 5.370 4.868 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.481 5.646 5.944 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.282 5.823 3.569 0.00 0.00 -0.003 A ATOM 8 C LIG 1 1.212 5.564 2.563 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.376 4.854 2.855 0.00 0.00 +0.123 A ATOM 10 C LIG 1 2.610 4.401 4.154 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.079 NA ATOM 12 H LIG 1 3.405 2.170 1.337 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.667 2.931 0.405 0.00 0.00 +0.098 C ATOM 14 C LIG 1 0.834 1.920 1.204 0.00 0.00 +0.019 C ATOM 15 C LIG 1 1.310 0.479 1.017 0.00 0.00 +0.002 C ATOM 16 C LIG 1 1.377 0.097 -0.460 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.221 1.082 -1.265 0.00 0.00 +0.002 C ATOM 18 C LIG 1 1.742 2.522 -1.072 0.00 0.00 +0.019 C ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 613 REMARK Name = DCSD000665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.416 0.416 -1.824 0.00 0.00 +0.160 C ATOM 2 O LIG 1 0.086 -0.911 -1.975 0.00 0.00 -0.346 OA ATOM 3 C LIG 1 -0.703 -1.911 -1.336 0.00 0.00 +0.160 C ATOM 4 C LIG 1 0.200 -2.722 -0.411 0.00 0.00 +0.105 C ATOM 5 N LIG 1 0.576 -2.006 0.823 0.00 0.00 -0.266 NA ATOM 6 C LIG 1 1.369 -2.892 1.679 0.00 0.00 +0.090 C ATOM 7 C LIG 1 1.298 -0.747 0.565 0.00 0.00 +0.099 C ATOM 8 C LIG 1 0.385 0.461 0.664 0.00 0.00 -0.007 A ATOM 9 C LIG 1 0.286 1.076 1.932 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -0.536 2.181 2.147 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.286 2.692 1.099 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.214 2.094 -0.157 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -0.387 0.973 -0.401 0.00 0.00 +0.006 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.734 2.909 -4.606 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.551 2.285 -4.999 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.145 1.478 -4.099 0.00 0.00 -0.002 A ATOM 17 C LIG 1 0.343 1.296 -2.805 0.00 0.00 +0.009 A ATOM 18 C LIG 1 1.526 1.920 -2.411 0.00 0.00 -0.002 A ATOM 19 C LIG 1 2.222 2.727 -3.312 0.00 0.00 -0.000 A ENDBRANCH 1 17 TORSDOF 1 ENDMDL MODEL 614 REMARK Name = DCSD000666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.996 -2.746 0.916 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -1.598 -2.298 2.259 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -1.029 -0.941 2.720 0.00 0.00 +0.052 C ATOM 4 C LIG 1 -1.209 0.136 1.643 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.627 -0.323 0.295 0.00 0.00 +0.179 C ATOM 6 C LIG 1 -1.168 -1.682 -0.177 0.00 0.00 +0.126 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.521 -2.128 -1.415 0.00 0.00 -0.130 NA ATOM 8 H LIG 1 -0.541 -3.100 -1.623 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.274 -1.435 -2.083 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 N LIG 1 -1.355 -3.328 3.271 0.00 0.00 -0.130 NA ATOM 11 H LIG 1 -1.390 -3.057 4.228 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.367 -4.279 2.979 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 5 13 ATOM 13 O LIG 1 0.797 -0.356 0.347 0.00 0.00 -0.219 OA ATOM 14 H LIG 1 1.034 -1.055 0.975 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 4 15 ATOM 15 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.326 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.240 2.485 1.531 0.00 0.00 +0.269 C ATOM 17 O LIG 1 -1.729 3.323 2.587 0.00 0.00 -0.326 OA ATOM 18 C LIG 1 -0.815 4.416 2.798 0.00 0.00 +0.180 C ATOM 19 C LIG 1 0.336 4.235 1.812 0.00 0.00 +0.183 C ATOM 20 C LIG 1 -0.244 3.326 0.748 0.00 0.00 +0.237 C BRANCH 20 21 ATOM 21 O LIG 1 -0.951 4.096 -0.216 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -1.301 3.471 -0.871 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 18 23 ATOM 23 C LIG 1 -1.585 5.712 2.586 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.632 5.779 3.538 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.107 6.612 3.382 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 18 23 BRANCH 19 26 ATOM 26 O LIG 1 1.407 3.550 2.457 0.00 0.00 -0.327 OA BRANCH 26 27 ATOM 27 C LIG 1 2.351 4.461 3.000 0.00 0.00 +0.256 C ATOM 28 O LIG 1 3.334 4.769 2.010 0.00 0.00 -0.328 OA ATOM 29 C LIG 1 4.331 5.689 2.471 0.00 0.00 +0.170 C ATOM 30 C LIG 1 5.109 5.071 3.636 0.00 0.00 +0.212 C ATOM 31 C LIG 1 4.143 4.688 4.761 0.00 0.00 +0.207 C ATOM 32 C LIG 1 3.005 3.808 4.228 0.00 0.00 +0.181 C BRANCH 32 33 ATOM 33 N LIG 1 2.003 3.606 5.280 0.00 0.00 -0.125 NA ATOM 34 H LIG 1 1.081 3.359 5.000 0.00 0.00 +0.000 HD ATOM 35 H LIG 1 2.325 3.522 6.217 0.00 0.00 +0.000 HD ENDBRANCH 32 33 BRANCH 30 36 ATOM 36 O LIG 1 6.055 6.011 4.149 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 5.543 6.775 4.451 0.00 0.00 +0.000 HD ENDBRANCH 30 36 BRANCH 31 38 ATOM 38 O LIG 1 4.849 3.994 5.787 0.00 0.00 -0.219 OA ATOM 39 H LIG 1 5.200 3.185 5.383 0.00 0.00 +0.000 HD ENDBRANCH 31 38 BRANCH 29 40 ATOM 40 C LIG 1 5.218 6.033 1.280 0.00 0.00 +0.141 C BRANCH 40 41 ATOM 41 N LIG 1 4.429 6.593 0.234 0.00 0.00 -0.129 NA ATOM 42 H LIG 1 4.866 7.181 -0.468 0.00 0.00 +0.000 HD ATOM 43 H LIG 1 3.490 6.249 0.070 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 3 44 ATOM 44 O LIG 1 -1.698 -0.519 3.909 0.00 0.00 -0.328 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.837 0.242 4.741 0.00 0.00 +0.523 C ATOM 46 O LIG 1 -1.375 1.557 4.900 0.00 0.00 -0.328 OA ATOM 47 C LIG 1 -2.690 1.563 5.468 0.00 0.00 +0.170 C ATOM 48 C LIG 1 -2.650 0.967 6.879 0.00 0.00 +0.212 C ATOM 49 C LIG 1 -2.073 -0.451 6.828 0.00 0.00 +0.207 C ATOM 50 C LIG 1 -0.723 -0.466 6.099 0.00 0.00 +0.181 C BRANCH 50 51 ATOM 51 N LIG 1 -0.281 -1.850 5.907 0.00 0.00 -0.125 NA ATOM 52 H LIG 1 0.373 -2.031 5.180 0.00 0.00 +0.000 HD ATOM 53 H LIG 1 -0.489 -2.507 6.623 0.00 0.00 +0.000 HD ENDBRANCH 50 51 BRANCH 49 54 ATOM 54 O LIG 1 -1.914 -0.955 8.152 0.00 0.00 -0.219 OA ATOM 55 H LIG 1 -1.278 -0.371 8.594 0.00 0.00 +0.000 HD ENDBRANCH 49 54 BRANCH 48 56 ATOM 56 O LIG 1 -3.970 0.902 7.423 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 -4.482 0.333 6.829 0.00 0.00 +0.000 HD ENDBRANCH 48 56 BRANCH 47 58 ATOM 58 C LIG 1 -3.188 3.003 5.446 0.00 0.00 +0.141 C BRANCH 58 59 ATOM 59 N LIG 1 -4.513 3.067 5.967 0.00 0.00 -0.129 NA ATOM 60 H LIG 1 -4.865 3.940 6.343 0.00 0.00 +0.000 HD ATOM 61 H LIG 1 -5.165 2.313 5.781 0.00 0.00 +0.000 HD ENDBRANCH 58 59 ENDBRANCH 47 58 ENDBRANCH 44 45 ENDBRANCH 3 44 TORSDOF 22 ENDMDL MODEL 615 REMARK Name = DCSD000667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.679 -3.198 2.173 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -1.881 -2.981 3.536 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -2.115 -1.690 4.010 0.00 0.00 +0.156 A ATOM 4 C LIG 1 -2.147 -0.616 3.121 0.00 0.00 +0.101 A ATOM 5 C LIG 1 -1.945 -0.832 1.758 0.00 0.00 +0.169 A ATOM 6 C LIG 1 -1.711 -2.123 1.284 0.00 0.00 +0.063 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.979 0.347 0.783 0.00 0.00 -0.310 NA ATOM 8 C LIG 1 -2.257 1.672 1.489 0.00 0.00 +0.335 C ATOM 9 C LIG 1 -0.622 0.452 0.092 0.00 0.00 +0.335 C ATOM 10 C LIG 1 -3.090 0.109 -0.236 0.00 0.00 +0.335 C ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 O LIG 1 -2.312 -1.479 5.340 0.00 0.00 -0.410 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.147 -1.216 6.096 0.00 0.00 +0.409 C ATOM 13 O LIG 1 -0.030 -1.182 5.580 0.00 0.00 -0.226 OA ATOM 14 N LIG 1 -1.391 -1.005 7.457 0.00 0.00 -0.242 N ATOM 15 C LIG 1 -2.720 -1.044 8.059 0.00 0.00 +0.118 C ATOM 16 C LIG 1 -0.288 -0.722 8.364 0.00 0.00 +0.118 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 616 REMARK Name = DCSD000668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.123 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.077 S ATOM 9 O LIG 1 -1.169 1.244 1.924 0.00 0.00 -0.152 OA ATOM 10 O LIG 1 -0.152 0.617 4.137 0.00 0.00 -0.152 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.678 -1.072 2.929 0.00 0.00 -0.078 NA ATOM 12 H LIG 1 -2.395 -1.192 2.204 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -1.278 -2.291 3.647 0.00 0.00 +0.116 C ATOM 14 C LIG 1 -2.452 -2.943 4.295 0.00 0.00 +0.022 C ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 617 REMARK Name = DCSD000669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.257 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.193 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.257 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.287 C BRANCH 12 13 ATOM 13 O LIG 1 -6.360 -4.166 -0.298 0.00 0.00 -0.195 OA ATOM 14 H LIG 1 -5.674 -4.452 -0.925 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 618 REMARK Name = DCSD000670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.161 N ATOM 2 H LIG 1 4.822 -2.415 0.510 0.00 0.00 -0.243 HD ATOM 3 C LIG 1 4.110 -2.536 -1.438 0.00 0.00 +0.348 C ATOM 4 O LIG 1 3.229 -2.356 -2.273 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 5.371 -3.097 -1.696 0.00 0.00 -0.161 N ATOM 6 H LIG 1 5.999 -3.184 -0.902 0.00 0.00 +0.052 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.008 -1.378 1.977 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.921 -1.630 0.608 0.00 0.00 +0.075 A ATOM 9 C LIG 1 1.756 -1.307 -0.088 0.00 0.00 -0.172 A ATOM 10 C LIG 1 0.678 -0.733 0.585 0.00 0.00 +0.142 A ATOM 11 C LIG 1 0.765 -0.481 1.955 0.00 0.00 +0.290 A ATOM 12 C LIG 1 1.930 -0.804 2.651 0.00 0.00 +0.445 A BRANCH 11 13 ATOM 13 N LIG 1 -0.333 0.103 2.640 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -1.371 0.386 1.995 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -0.234 0.322 3.872 0.00 0.00 -0.576 OA ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 C LIG 1 5.881 -3.560 -2.932 0.00 0.00 +0.075 A ATOM 17 C LIG 1 5.097 -3.485 -4.083 0.00 0.00 +0.053 A ATOM 18 C LIG 1 5.600 -3.942 -5.301 0.00 0.00 +0.077 A ATOM 19 C LIG 1 6.887 -4.474 -5.368 0.00 0.00 +0.290 A ATOM 20 C LIG 1 7.672 -4.550 -4.217 0.00 0.00 +0.142 A ATOM 21 C LIG 1 7.168 -4.093 -2.999 0.00 0.00 -0.172 A BRANCH 19 22 ATOM 22 N LIG 1 7.400 -4.940 -6.608 0.00 0.00 +0.081 N ATOM 23 O LIG 1 6.678 -4.863 -7.631 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 8.560 -5.415 -6.646 0.00 0.00 -0.576 OA ENDBRANCH 19 22 ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 619 REMARK Name = DCSD000671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 2 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 3 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ATOM 4 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 5 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 6 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 9 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.008 A ATOM 11 C LIG 1 2.225 2.198 1.144 0.00 0.00 +0.072 A ATOM 12 C LIG 1 1.708 3.047 2.122 0.00 0.00 +0.290 A ATOM 13 C LIG 1 0.570 3.808 1.854 0.00 0.00 +0.075 A ATOM 14 C LIG 1 -0.050 3.720 0.608 0.00 0.00 +0.006 A ATOM 15 C LIG 1 0.467 2.872 -0.370 0.00 0.00 -0.003 A BRANCH 12 16 ATOM 16 N LIG 1 2.341 3.138 3.390 0.00 0.00 +0.081 N ATOM 17 O LIG 1 3.363 2.445 3.611 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 1.860 3.909 4.256 0.00 0.00 -0.576 OA ENDBRANCH 12 16 ENDBRANCH 2 10 BRANCH 1 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 3.206 3.685 -2.678 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 4.655 3.552 -0.877 0.00 0.00 -0.444 OA BRANCH 21 22 ATOM 22 C LIG 1 4.951 4.948 -0.990 0.00 0.00 +0.226 C BRANCH 22 23 ATOM 23 C LIG 1 5.947 5.341 0.086 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 N LIG 1 5.357 5.099 1.422 0.00 0.00 -0.265 NA ATOM 25 C LIG 1 4.434 6.175 1.755 0.00 0.00 +0.090 C BRANCH 24 26 ATOM 26 C LIG 1 6.416 4.988 2.416 0.00 0.00 +0.099 C BRANCH 26 30 ATOM 27 C LIG 1 8.310 1.139 2.320 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.968 1.266 1.959 0.00 0.00 -0.000 A ATOM 29 C LIG 1 6.353 2.517 1.990 0.00 0.00 -0.003 A ATOM 30 C LIG 1 7.079 3.642 2.382 0.00 0.00 -0.006 A ATOM 31 C LIG 1 8.420 3.515 2.743 0.00 0.00 -0.003 A ATOM 32 C LIG 1 9.036 2.264 2.712 0.00 0.00 -0.000 A ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 3 33 ATOM 33 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 34 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 36 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 33 35 ENDBRANCH 3 33 TORSDOF 11 ENDMDL MODEL 620 REMARK Name = DCSD000672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.099 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.870 -0.272 3.642 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.700 0.565 3.118 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 3.073 -0.810 4.796 0.00 0.00 -0.240 OA ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 621 REMARK Name = DCSD000673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.087 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.622 0.819 -4.587 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.468 0.664 -3.489 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.231 1.385 -2.318 0.00 0.00 +0.056 A ATOM 13 C LIG 1 0.148 2.261 -2.246 0.00 0.00 +0.287 A ATOM 14 C LIG 1 -0.698 2.416 -3.345 0.00 0.00 +0.075 A ATOM 15 C LIG 1 -0.461 1.695 -4.515 0.00 0.00 +0.006 A BRANCH 13 16 ATOM 16 N LIG 1 -0.112 3.008 -1.064 0.00 0.00 +0.081 N ATOM 17 O LIG 1 0.411 4.140 -0.936 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -0.856 2.512 -0.186 0.00 0.00 -0.576 OA ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 2 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 3.677 3.584 -2.890 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 4.060 3.680 -0.609 0.00 0.00 -0.442 OA ATOM 22 C LIG 1 4.278 5.092 -0.687 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 9 23 ATOM 23 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 24 O LIG 1 0.342 -0.157 0.912 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 0.374 -1.760 -0.758 0.00 0.00 -0.442 OA ATOM 26 C LIG 1 -0.860 -2.306 -0.281 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 6 ENDMDL MODEL 622 REMARK Name = DCSD000674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.087 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.622 0.819 -4.587 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.468 0.664 -3.489 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.231 1.385 -2.318 0.00 0.00 +0.056 A ATOM 13 C LIG 1 0.148 2.261 -2.246 0.00 0.00 +0.287 A ATOM 14 C LIG 1 -0.698 2.416 -3.345 0.00 0.00 +0.075 A ATOM 15 C LIG 1 -0.461 1.695 -4.515 0.00 0.00 +0.006 A BRANCH 13 16 ATOM 16 N LIG 1 -0.112 3.008 -1.064 0.00 0.00 +0.081 N ATOM 17 O LIG 1 0.411 4.140 -0.936 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -0.856 2.512 -0.186 0.00 0.00 -0.576 OA ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 2 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 4.044 3.877 -0.911 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 3.597 3.310 -3.111 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 3.756 4.675 -3.513 0.00 0.00 +0.209 C BRANCH 22 23 ATOM 23 C LIG 1 3.534 4.803 -5.023 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.104 4.411 -5.386 0.00 0.00 +0.004 C ATOM 25 C LIG 1 4.535 3.951 -5.807 0.00 0.00 +0.004 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 9 26 ATOM 26 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 27 O LIG 1 0.342 -0.157 0.912 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 0.374 -1.760 -0.758 0.00 0.00 -0.442 OA ATOM 29 C LIG 1 -0.860 -2.306 -0.281 0.00 0.00 +0.256 C ENDBRANCH 26 28 ENDBRANCH 9 26 TORSDOF 8 ENDMDL MODEL 623 REMARK Name = DCSD000675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.274 C ATOM 2 O LIG 1 4.276 -3.464 2.557 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.659 -1.428 3.613 0.00 0.00 -0.150 N ATOM 4 H LIG 1 4.310 -0.474 3.671 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.090 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.153 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.424 OA BRANCH 11 12 ATOM 12 C LIG 1 1.095 -2.219 4.571 0.00 0.00 +0.322 C ATOM 13 O LIG 1 0.611 -3.139 3.926 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 1.080 -2.139 6.069 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 C LIG 1 5.778 -1.727 4.431 0.00 0.00 +0.192 A ATOM 16 S LIG 1 6.369 -0.433 5.391 0.00 0.00 +0.024 S ATOM 17 C LIG 1 7.577 -1.480 6.013 0.00 0.00 +0.342 A ATOM 18 C LIG 1 7.443 -2.730 5.446 0.00 0.00 +0.183 A ATOM 19 N LIG 1 6.412 -2.873 4.538 0.00 0.00 -0.214 NA BRANCH 17 20 ATOM 20 N LIG 1 8.504 -1.011 6.951 0.00 0.00 +0.089 N ATOM 21 O LIG 1 8.448 0.190 7.344 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 9.392 -1.792 7.401 0.00 0.00 -0.576 OA ENDBRANCH 17 20 ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 624 REMARK Name = DCSD000676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 4.793 -0.168 0.00 0.00 +0.078 C ATOM 2 N LIG 1 2.123 5.887 0.447 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 1.060 5.874 1.428 0.00 0.00 +0.212 C ATOM 4 C LIG 1 -0.250 5.752 0.697 0.00 0.00 +0.270 C ATOM 5 O LIG 1 -1.032 6.701 0.630 0.00 0.00 -0.271 OA ATOM 6 N LIG 1 -0.551 4.507 0.188 0.00 0.00 -0.177 N ATOM 7 H LIG 1 -1.498 4.373 -0.156 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.316 3.398 0.093 0.00 0.00 +0.075 A ATOM 9 C LIG 1 -0.290 2.134 0.046 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.482 0.973 0.015 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.870 1.063 0.015 0.00 0.00 +0.290 A ATOM 12 C LIG 1 2.486 2.314 0.013 0.00 0.00 +0.078 A ATOM 13 C LIG 1 1.716 3.488 0.022 0.00 0.00 +0.039 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 5.604 5.012 -3.022 0.00 0.00 +0.000 A ATOM 15 C LIG 1 5.850 5.299 -1.679 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.813 5.227 -0.749 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.529 4.870 -1.162 0.00 0.00 +0.017 A ATOM 18 C LIG 1 3.283 4.583 -2.505 0.00 0.00 +0.002 A ATOM 19 C LIG 1 4.320 4.655 -3.434 0.00 0.00 +0.000 A ENDBRANCH 1 17 BRANCH 11 20 ATOM 20 N LIG 1 2.658 -0.118 -0.011 0.00 0.00 +0.081 N ATOM 21 O LIG 1 3.909 -0.015 -0.009 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 2.082 -1.233 -0.035 0.00 0.00 -0.576 OA ENDBRANCH 11 20 TORSDOF 2 ENDMDL MODEL 625 REMARK Name = DCSD000677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 1.710 3.049 2.121 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.572 3.811 1.853 0.00 0.00 +0.075 A ATOM 12 C LIG 1 -0.049 3.722 0.608 0.00 0.00 +0.290 A ATOM 13 C LIG 1 0.468 2.872 -0.370 0.00 0.00 +0.072 A ATOM 14 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.008 A ATOM 15 C LIG 1 2.226 2.199 1.143 0.00 0.00 -0.003 A BRANCH 12 16 ATOM 16 N LIG 1 -1.207 4.497 0.336 0.00 0.00 +0.081 N ATOM 17 O LIG 1 -1.751 4.403 -0.791 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -1.656 5.255 1.230 0.00 0.00 -0.576 OA ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 2 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 4.515 3.776 -1.124 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 3.001 3.437 -2.843 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 3.083 4.818 -3.210 0.00 0.00 +0.209 C ATOM 23 C LIG 1 2.175 5.068 -4.395 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 9 24 ATOM 24 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 25 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 27 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7 ENDMDL MODEL 626 REMARK Name = DCSD000678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.695 -1.961 1.777 0.00 0.00 +0.113 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -2.326 -3.645 1.199 0.00 0.00 -0.129 S BRANCH 2 3 ATOM 3 C LIG 1 -3.928 -4.399 1.560 0.00 0.00 +0.104 C BRANCH 3 8 ATOM 4 C LIG 1 -3.887 -6.915 2.064 0.00 0.00 +0.052 A ATOM 5 S LIG 1 -3.974 -8.391 1.195 0.00 0.00 -0.069 S ATOM 6 C LIG 1 -4.108 -7.496 -0.263 0.00 0.00 +0.104 A ATOM 7 N LIG 1 -4.094 -6.187 -0.149 0.00 0.00 -0.245 NA ATOM 8 C LIG 1 -3.967 -5.856 1.185 0.00 0.00 +0.077 A BRANCH 6 9 ATOM 9 C LIG 1 -4.231 -8.224 -1.545 0.00 0.00 +0.126 C BRANCH 9 10 ATOM 10 N LIG 1 -2.978 -8.794 -1.987 0.00 0.00 -0.265 NA ATOM 11 C LIG 1 -3.204 -9.909 -2.915 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -2.132 -7.779 -2.627 0.00 0.00 +0.090 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 3 8 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 -3.542 -1.182 0.780 0.00 0.00 +0.263 C BRANCH 13 14 ATOM 14 N LIG 1 -2.891 -1.006 -0.498 0.00 0.00 -0.027 N ATOM 15 H LIG 1 -1.966 -1.411 -0.578 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.410 -0.342 -1.611 0.00 0.00 +0.424 C ATOM 17 C LIG 1 -4.633 0.231 -1.606 0.00 0.00 +0.448 C BRANCH 16 18 ATOM 18 N LIG 1 -2.646 -0.261 -2.781 0.00 0.00 -0.023 N ATOM 19 H LIG 1 -3.087 0.236 -3.548 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.327 -0.791 -3.031 0.00 0.00 +0.306 C ENDBRANCH 16 18 BRANCH 17 21 ATOM 21 N LIG 1 -5.121 0.896 -2.762 0.00 0.00 +0.096 N ATOM 22 O LIG 1 -5.399 2.099 -2.652 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -5.234 0.227 -3.799 0.00 0.00 -0.576 OA ENDBRANCH 17 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 10 ENDMDL MODEL 627 REMARK Name = DCSD000679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.103 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.857 -0.275 3.632 0.00 0.00 +0.286 C ATOM 8 O LIG 1 3.682 0.539 3.177 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 3.056 -0.869 4.876 0.00 0.00 -0.084 N ATOM 10 H LIG 1 3.878 -0.666 5.435 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.363 -1.519 5.231 0.00 0.00 +0.000 HD ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 628 REMARK Name = DCSD000680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.253 -3.004 -3.416 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -2.298 -2.652 -2.562 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.566 -2.389 -3.082 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.788 -2.479 -4.456 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -2.743 -2.831 -5.310 0.00 0.00 +0.290 A ATOM 6 C LIG 1 -1.475 -3.093 -4.790 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.969 -2.922 -6.709 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -4.117 -2.682 -7.156 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -2.015 -3.240 -7.460 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 -2.059 -2.556 -1.087 0.00 0.00 +0.197 C BRANCH 10 11 ATOM 11 S LIG 1 -1.128 -1.072 -0.784 0.00 0.00 +0.062 S ATOM 12 O LIG 1 -1.984 0.051 -1.115 0.00 0.00 -0.156 OA ATOM 13 O LIG 1 0.170 -1.224 -1.410 0.00 0.00 -0.156 OA BRANCH 11 14 ATOM 14 N LIG 1 -0.965 -1.146 0.914 0.00 0.00 -0.080 NA ATOM 15 H LIG 1 -1.701 -0.695 1.472 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.407 -2.363 1.530 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 629 REMARK Name = DCSD000681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 9 O LIG 1 -1.461 0.880 1.827 0.00 0.00 -0.148 OA ATOM 10 O LIG 1 -0.028 1.020 3.893 0.00 0.00 -0.148 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.411 -1.148 3.444 0.00 0.00 -0.074 N ATOM 12 C LIG 1 -1.908 -2.147 2.457 0.00 0.00 +0.166 C BRANCH 11 13 ATOM 13 N LIG 1 -2.383 -0.805 4.500 0.00 0.00 +0.066 NA ATOM 14 O LIG 1 -2.711 -1.795 5.163 0.00 0.00 -0.124 OA ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 630 REMARK Name = DCSD000682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.123 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.077 S ATOM 9 O LIG 1 -1.169 1.244 1.924 0.00 0.00 -0.152 OA ATOM 10 O LIG 1 -0.152 0.617 4.137 0.00 0.00 -0.152 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.678 -1.072 2.929 0.00 0.00 -0.076 NA ATOM 12 H LIG 1 -2.395 -1.192 2.204 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -1.278 -2.291 3.647 0.00 0.00 +0.136 C ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 631 REMARK Name = DCSD000683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.240 -0.424 3.336 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.353 -0.894 2.164 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.552 -1.605 2.225 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.158 -1.845 3.458 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.565 -1.375 4.630 0.00 0.00 +0.087 A ATOM 6 C LIG 1 0.366 -0.664 4.569 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.179 -1.616 5.876 0.00 0.00 -0.130 N ATOM 8 H LIG 1 3.047 -2.133 5.886 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N LIG 1 1.510 -1.424 7.062 0.00 0.00 +0.004 NA ATOM 10 H LIG 1 1.317 -2.335 7.476 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.137 -0.949 7.710 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 -0.299 -0.637 0.836 0.00 0.00 +0.141 C BRANCH 12 13 ATOM 13 N LIG 1 -1.469 -1.506 0.618 0.00 0.00 -0.077 NA ATOM 14 H LIG 1 -1.242 -2.508 0.577 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 S LIG 1 -2.737 -0.959 -0.386 0.00 0.00 +0.059 S ATOM 16 O LIG 1 -3.589 -2.088 -0.707 0.00 0.00 -0.156 OA ATOM 17 O LIG 1 -3.299 0.264 0.154 0.00 0.00 -0.156 OA ATOM 18 C LIG 1 -1.831 -0.542 -1.858 0.00 0.00 +0.198 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 632 REMARK Name = DCSD000684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.932 -5.237 -2.912 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.413 -4.337 -1.957 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.559 -3.889 -0.925 0.00 0.00 +0.088 A ATOM 4 N LIG 1 -0.895 -3.002 0.087 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 0.143 -2.812 0.867 0.00 0.00 +0.151 A ATOM 6 S LIG 1 1.570 -3.663 0.460 0.00 0.00 -0.059 S ATOM 7 C LIG 1 0.755 -4.363 -0.888 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.245 -5.267 -1.845 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.380 -5.695 -2.855 0.00 0.00 +0.001 A ENDROOT BRANCH 5 10 ATOM 10 S LIG 1 0.051 -1.720 2.273 0.00 0.00 -0.012 S BRANCH 10 11 ATOM 11 N LIG 1 -1.085 -0.630 1.713 0.00 0.00 -0.218 NA ATOM 12 C LIG 1 -2.039 -0.061 2.683 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -3.184 0.652 1.972 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -2.680 1.678 1.120 0.00 0.00 -0.351 OA ATOM 15 C LIG 1 -1.816 1.124 0.130 0.00 0.00 +0.160 C ATOM 16 C LIG 1 -0.631 0.425 0.790 0.00 0.00 +0.116 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 633 REMARK Name = DCSD000685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.288 -0.708 -0.286 0.00 0.00 +0.339 C ATOM 2 O LIG 1 -0.721 -1.769 -0.715 0.00 0.00 -0.249 OA ATOM 3 N LIG 1 0.329 0.305 -1.034 0.00 0.00 -0.185 N ATOM 4 H LIG 1 0.489 0.252 -2.035 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.768 1.391 -0.196 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.228 1.053 1.184 0.00 0.00 +0.140 C ATOM 7 N LIG 1 -0.316 -0.274 1.047 0.00 0.00 -0.185 N ATOM 8 H LIG 1 -0.716 -0.811 1.809 0.00 0.00 +0.000 HD ENDROOT TORSDOF 0 ENDMDL MODEL 634 REMARK Name = DCSD000686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.782 -0.569 1.211 0.00 0.00 +0.176 C ATOM 2 CB ALA A 1 -2.245 -2.015 1.300 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.604 0.121 2.574 0.00 0.00 +0.380 C ATOM 4 OXT ALA A 1 -0.430 0.535 2.801 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -2.630 0.195 3.306 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.207 NA ATOM 7 H ALA A 1 -3.051 -0.420 -0.372 0.00 0.00 +0.000 HD ATOM 8 C ACE A 0 -2.007 1.322 -0.250 0.00 0.00 +0.108 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 635 REMARK Name = DCSD000687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.070 A ATOM 2 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.015 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 10 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.017 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 4.323 -2.005 -1.197 0.00 0.00 -0.212 N ATOM 12 H LIG 1 4.167 -1.091 -0.788 0.00 0.00 +0.000 HD BRANCH 11 16 ATOM 13 C LIG 1 7.490 -2.147 -3.942 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.402 -3.007 -4.088 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.348 -2.959 -3.175 0.00 0.00 +0.017 A ATOM 16 C LIG 1 5.384 -2.052 -2.116 0.00 0.00 +0.070 A ATOM 17 C LIG 1 6.472 -1.192 -1.970 0.00 0.00 +0.017 A ATOM 18 C LIG 1 7.526 -1.240 -2.884 0.00 0.00 +0.001 A ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 636 REMARK Name = DCSD000688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.066 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.953 -2.268 2.719 0.00 0.00 +0.100 C ATOM 8 N LIG 1 4.825 -2.767 3.300 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 C LIG 1 1.720 -1.082 4.169 0.00 0.00 +0.122 C ATOM 10 CL LIG 1 2.834 0.118 4.857 0.00 0.00 -0.108 Cl ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 637 REMARK Name = DCSD000689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.036 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.228 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.129 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 +0.136 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 638 REMARK Name = DCSD000690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.915 4.293 1.722 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -1.291 3.144 1.028 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.363 2.354 0.313 0.00 0.00 +0.208 A ATOM 4 N LIG 1 -0.951 1.292 -0.378 0.00 0.00 -0.039 NA ATOM 5 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.326 C ATOM 6 C LIG 1 0.987 -0.088 -1.033 0.00 0.00 +0.104 A ATOM 7 C LIG 1 2.032 0.779 -0.764 0.00 0.00 +0.107 A ATOM 8 S LIG 1 3.571 0.071 -1.089 0.00 0.00 -0.075 S ATOM 9 C LIG 1 2.882 -1.425 -1.488 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.752 -2.562 -1.858 0.00 0.00 +0.038 C ATOM 11 N LIG 1 2.030 2.048 -0.304 0.00 0.00 -0.202 N ATOM 12 H LIG 1 2.926 2.524 -0.255 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.512 -1.381 -1.419 0.00 0.00 +0.011 A ATOM 14 C LIG 1 0.981 2.748 0.309 0.00 0.00 +0.114 A ATOM 15 C LIG 1 1.342 3.925 1.012 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.409 4.689 1.710 0.00 0.00 +0.002 A ENDROOT BRANCH 5 17 ATOM 17 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.188 N ATOM 18 C LIG 1 -1.070 -0.911 -3.003 0.00 0.00 +0.220 C ATOM 19 C LIG 1 -2.435 -0.772 -3.670 0.00 0.00 +0.124 C ATOM 20 N LIG 1 -3.442 -1.602 -2.991 0.00 0.00 -0.265 NA ATOM 21 C LIG 1 -4.729 -1.508 -3.679 0.00 0.00 +0.090 C ATOM 22 C LIG 1 -3.583 -1.204 -1.582 0.00 0.00 +0.124 C ATOM 23 C LIG 1 -2.261 -1.359 -0.835 0.00 0.00 +0.220 C ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 639 REMARK Name = DCSD000691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.328 2.619 1.236 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -5.312 1.680 0.007 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -3.916 1.387 -0.441 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -2.919 0.292 -0.684 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -3.542 -1.107 -0.013 0.00 0.00 +0.094 C ATOM 6 C LIG 1 -2.715 -1.383 1.152 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.641 -0.727 1.654 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -0.898 0.454 1.205 0.00 0.00 +0.014 C ATOM 9 C LIG 1 0.706 0.169 1.151 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.575 1.276 0.221 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.980 0.778 -0.382 0.00 0.00 -0.006 C ATOM 12 C LIG 1 2.922 -0.677 -1.219 0.00 0.00 +0.015 C ATOM 13 C LIG 1 4.310 -1.530 -1.308 0.00 0.00 +0.025 C ATOM 14 C LIG 1 5.060 -1.574 0.050 0.00 0.00 +0.152 C ATOM 15 O LIG 1 6.035 -2.334 0.257 0.00 0.00 -0.223 OA ATOM 16 C LIG 1 4.820 -0.489 0.920 0.00 0.00 +0.033 C ATOM 17 C LIG 1 5.221 -0.904 -2.430 0.00 0.00 +0.002 C ATOM 18 C LIG 1 3.949 -3.003 -1.733 0.00 0.00 +0.002 C ATOM 19 C LIG 1 1.877 -1.436 -0.505 0.00 0.00 -0.004 C ATOM 20 C LIG 1 3.936 0.518 0.710 0.00 0.00 +0.002 C ATOM 21 C LIG 1 3.560 1.889 -1.331 0.00 0.00 -0.001 C ATOM 22 C LIG 1 0.637 1.631 -0.865 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -0.683 1.377 -1.033 0.00 0.00 -0.035 C ATOM 24 C LIG 1 0.985 -1.103 0.458 0.00 0.00 -0.000 C ATOM 25 C LIG 1 1.315 0.130 2.600 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.228 1.702 2.104 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -4.957 -0.845 0.322 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -1.520 0.773 -0.239 0.00 0.00 -0.053 C ATOM 29 C LIG 1 -5.716 0.297 0.362 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.169 2.251 -1.147 0.00 0.00 +0.000 C ENDROOT BRANCH 5 31 ATOM 31 C LIG 1 -3.396 -2.198 -1.051 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -4.485 -2.696 -1.452 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -2.209 -2.472 -1.383 0.00 0.00 -0.246 OA ENDBRANCH 5 31 TORSDOF 1 ENDMDL MODEL 640 REMARK Name = DCSD000692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.705 -2.753 -0.388 0.00 0.00 +0.085 C ATOM 2 C LIG 1 1.659 -2.169 -1.449 0.00 0.00 +0.016 C ATOM 3 C LIG 1 1.250 -0.762 -1.910 0.00 0.00 +0.044 C ATOM 4 C LIG 1 1.238 0.170 -0.710 0.00 0.00 +0.040 C ATOM 5 N LIG 1 0.625 1.497 -1.003 0.00 0.00 -0.329 N ATOM 6 C LIG 1 1.192 2.410 -2.006 0.00 0.00 +0.130 C ATOM 7 C LIG 1 -0.374 1.677 -0.213 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.631 0.523 0.684 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -1.754 0.516 1.568 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.547 1.599 1.607 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.297 2.761 0.771 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.282 2.837 -0.107 0.00 0.00 +0.017 A ATOM 13 C LIG 1 0.314 -0.355 0.342 0.00 0.00 +0.048 C ATOM 14 C LIG 1 0.427 -1.769 0.752 0.00 0.00 +0.176 C ATOM 15 O LIG 1 0.224 -2.112 1.912 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 1.252 -4.072 0.150 0.00 0.00 +0.115 C BRANCH 16 21 ATOM 17 C LIG 1 1.552 -6.625 -2.382 0.00 0.00 +0.119 A ATOM 18 N LIG 1 0.219 -6.677 -2.057 0.00 0.00 -0.229 N ATOM 19 H LIG 1 -0.463 -7.308 -2.470 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.045 -5.769 -1.112 0.00 0.00 +0.121 A ATOM 21 N LIG 1 1.098 -5.137 -0.828 0.00 0.00 -0.313 N ATOM 22 C LIG 1 -1.375 -5.522 -0.502 0.00 0.00 +0.072 C ATOM 23 C LIG 1 2.110 -5.650 -1.604 0.00 0.00 +0.098 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 641 REMARK Name = DCSD000693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.089 -0.875 5.450 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.404 -1.061 6.876 0.00 0.00 +0.207 C ATOM 3 O LIG 1 -1.825 -0.139 7.567 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -1.186 -2.433 7.435 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.567 -3.444 6.533 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -0.285 -3.197 5.300 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -1.339 0.374 4.862 0.00 0.00 +0.173 A ATOM 8 F LIG 1 -1.862 1.388 5.566 0.00 0.00 -0.202 F ATOM 9 C LIG 1 -1.046 0.582 3.517 0.00 0.00 +0.183 A ATOM 10 F LIG 1 -1.289 1.778 2.963 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -0.503 -0.452 2.762 0.00 0.00 +0.107 A ATOM 12 C LIG 1 -0.253 -1.696 3.348 0.00 0.00 +0.171 A ATOM 13 F LIG 1 0.268 -2.647 2.557 0.00 0.00 -0.201 F ATOM 14 C LIG 1 -0.543 -1.927 4.705 0.00 0.00 +0.094 A ENDROOT BRANCH 11 15 ATOM 15 N LIG 1 -0.208 -0.244 1.410 0.00 0.00 -0.301 N ATOM 16 C LIG 1 -1.255 -0.540 0.422 0.00 0.00 +0.108 C ATOM 17 C LIG 1 -0.633 -0.783 -0.960 0.00 0.00 +0.092 C ATOM 18 N LIG 1 0.227 0.342 -1.345 0.00 0.00 -0.217 NA ATOM 19 H LIG 1 -0.329 1.196 -1.393 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 1.313 0.517 -0.376 0.00 0.00 +0.092 C ATOM 21 C LIG 1 2.212 1.665 -0.832 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.722 -0.963 -2.016 0.00 0.00 +0.021 C ATOM 23 C LIG 1 0.752 0.797 1.026 0.00 0.00 +0.108 C ENDBRANCH 11 15 BRANCH 4 24 ATOM 24 C LIG 1 -0.332 -2.329 8.685 0.00 0.00 +0.392 C ATOM 25 O LIG 1 -0.900 -2.705 9.748 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 0.835 -1.881 8.505 0.00 0.00 -0.240 OA ENDBRANCH 4 24 BRANCH 6 27 ATOM 27 C LIG 1 0.329 -4.299 4.494 0.00 0.00 +0.086 C ATOM 28 C LIG 1 1.825 -4.346 4.381 0.00 0.00 +0.025 C ATOM 29 C LIG 1 1.102 -5.362 5.217 0.00 0.00 +0.025 C ENDBRANCH 6 27 TORSDOF 3 ENDMDL MODEL 642 REMARK Name = DCSD000694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 1.428 -0.628 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.062 0.554 -1.508 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.131 -0.599 -0.787 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.255 N ATOM 5 C LIG 1 -0.560 -1.865 -1.435 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.504 0.881 0.767 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.437 1.643 1.592 0.00 0.00 +0.101 N ATOM 8 O LIG 1 -1.625 1.701 1.216 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 0.002 2.207 2.614 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.147 C BRANCH 10 11 ATOM 11 C LIG 1 1.409 -2.172 1.683 0.00 0.00 +0.191 C BRANCH 11 12 ATOM 12 O LIG 1 1.660 -3.068 0.599 0.00 0.00 -0.220 OA ATOM 13 H LIG 1 2.542 -3.440 0.751 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 1.580 -2.926 3.003 0.00 0.00 +0.130 C ATOM 15 CL LIG 1 0.417 -4.266 3.185 0.00 0.00 -0.111 Cl ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 5 ENDMDL MODEL 643 REMARK Name = DCSD000695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.211 4.241 -0.881 0.00 0.00 +0.169 C ATOM 2 C LIG 1 1.289 3.231 -1.385 0.00 0.00 +0.037 C ATOM 3 C LIG 1 1.646 3.557 -2.852 0.00 0.00 +0.004 C ATOM 4 C LIG 1 2.583 3.421 -0.557 0.00 0.00 +0.004 C ATOM 5 C LIG 1 0.750 1.766 -1.210 0.00 0.00 +0.003 C ATOM 6 C LIG 1 0.273 1.502 0.222 0.00 0.00 +0.000 C ATOM 7 C LIG 1 0.199 0.044 0.733 0.00 0.00 +0.000 C ATOM 8 C LIG 1 0.742 -1.121 -0.129 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.135 -2.436 -0.086 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.653 -3.577 -0.797 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.586 -2.864 1.382 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.268 -4.002 1.985 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.107 -3.253 1.238 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.377 -3.348 -0.260 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.477 -1.688 2.384 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -1.476 -2.279 -0.850 0.00 0.00 +0.000 C ATOM 17 C LIG 1 1.038 -0.691 -1.585 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.842 -0.351 1.760 0.00 0.00 +0.000 C ATOM 19 C LIG 1 1.249 1.010 1.259 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.782 2.500 0.669 0.00 0.00 +0.004 C ATOM 21 C LIG 1 1.704 0.673 -1.708 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -0.272 3.934 0.539 0.00 0.00 +0.044 C ENDROOT BRANCH 13 23 ATOM 23 C LIG 1 -3.129 -2.365 1.941 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.101 -2.634 3.448 0.00 0.00 +0.000 C BRANCH 23 25 ATOM 25 C LIG 1 -4.531 -2.597 1.335 0.00 0.00 +0.005 C BRANCH 25 26 ATOM 26 C LIG 1 -5.711 -2.116 2.191 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -7.038 -2.315 1.514 0.00 0.00 -0.035 C ATOM 28 C LIG 1 -7.995 -1.401 1.265 0.00 0.00 -0.048 C ATOM 29 C LIG 1 -7.930 0.055 1.631 0.00 0.00 +0.026 C ATOM 30 C LIG 1 -9.264 -1.804 0.561 0.00 0.00 +0.026 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 13 23 BRANCH 1 31 ATOM 31 O LIG 1 0.723 5.577 -0.871 0.00 0.00 -0.449 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.199 6.558 -1.072 0.00 0.00 +0.341 C ATOM 33 O LIG 1 -1.397 6.411 -1.255 0.00 0.00 -0.245 OA BRANCH 32 35 ATOM 34 C LIG 1 -0.179 8.992 -1.203 0.00 0.00 +0.007 C ATOM 35 C LIG 1 0.511 7.856 -1.030 0.00 0.00 +0.082 C BRANCH 34 37 ATOM 36 C LIG 1 -0.401 11.453 -0.946 0.00 0.00 +0.004 A ATOM 37 C LIG 1 0.411 10.342 -1.173 0.00 0.00 +0.003 A ATOM 38 C LIG 1 1.782 10.509 -1.368 0.00 0.00 +0.040 A ATOM 39 C LIG 1 2.341 11.787 -1.337 0.00 0.00 +0.177 A ATOM 40 C LIG 1 1.528 12.898 -1.110 0.00 0.00 +0.229 A ATOM 41 C LIG 1 0.157 12.731 -0.914 0.00 0.00 +0.045 A BRANCH 39 42 ATOM 42 O LIG 1 3.680 11.938 -1.530 0.00 0.00 -0.468 OA ATOM 43 C LIG 1 4.441 10.753 -1.756 0.00 0.00 +0.253 C ENDBRANCH 39 42 BRANCH 40 44 ATOM 44 O LIG 1 2.061 14.151 -1.077 0.00 0.00 -0.283 OA ATOM 45 H LIG 1 1.366 14.807 -0.910 0.00 0.00 +0.000 HD ENDBRANCH 40 44 ENDBRANCH 34 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10 ENDMDL MODEL 644 REMARK Name = DCSD000696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.673 -3.468 3.803 0.00 0.00 +0.000 C ATOM 2 O LIG 1 5.200 -2.365 3.926 0.00 0.00 +0.000 OA ATOM 3 N LIG 1 3.320 -3.718 3.862 0.00 0.00 +0.000 N ATOM 4 H LIG 1 2.942 -4.637 3.692 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 2.347 -2.652 4.085 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.939 -3.144 4.459 0.00 0.00 +0.000 C ATOM 7 S LIG 1 -0.458 -2.190 3.755 0.00 0.00 +0.000 S ATOM 8 C LIG 1 -0.719 -1.172 5.292 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.140 0.227 5.020 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.225 -1.041 5.547 0.00 0.00 +0.000 C ATOM 11 CA LIG 1 0.056 -1.882 6.429 0.00 0.00 +0.000 C ATOM 12 N LIG 1 1.159 -2.563 5.782 0.00 0.00 +0.000 N ATOM 13 C LIG 1 2.390 -2.050 5.503 0.00 0.00 +0.000 C ATOM 14 O LIG 1 3.130 -1.310 6.112 0.00 0.00 +0.000 OA BRANCH 11 15 ATOM 15 C LIG 1 -0.778 -2.886 7.209 0.00 0.00 +0.000 C ATOM 16 OXT LIG 1 -0.819 -2.687 8.456 0.00 0.00 -0.500 OA ATOM 17 O LIG 1 -1.323 -3.789 6.515 0.00 0.00 -0.500 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 23 ATOM 18 C LIG 1 5.331 -6.006 3.880 0.00 0.00 +0.000 A ATOM 19 N LIG 1 6.337 -6.783 3.468 0.00 0.00 +0.000 NA ATOM 20 O LIG 1 7.225 -5.918 2.840 0.00 0.00 +0.000 OA ATOM 21 C LIG 1 6.732 -4.654 2.892 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.554 -3.609 2.268 0.00 0.00 +0.000 C ATOM 23 C LIG 1 5.527 -4.656 3.544 0.00 0.00 +0.000 A BRANCH 18 27 ATOM 24 C LIG 1 2.045 -7.689 5.943 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.348 -8.114 4.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.432 -7.559 3.969 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.213 -6.579 4.582 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.910 -6.154 5.876 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.826 -6.710 6.556 0.00 0.00 +0.000 A ENDBRANCH 18 27 ENDBRANCH 1 23 TORSDOF 4 ENDMDL MODEL 645 REMARK Name = DCSD000697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.074 -0.090 -0.061 0.00 0.00 +0.275 C ATOM 2 O LIG 1 0.452 1.088 -0.270 0.00 0.00 -0.455 OA ATOM 3 C LIG 1 -0.908 0.829 0.040 0.00 0.00 +0.234 C ATOM 4 C LIG 1 -1.002 -0.680 0.097 0.00 0.00 +0.176 C ATOM 5 N LIG 1 0.385 -1.147 0.194 0.00 0.00 -0.230 NA ENDROOT TORSDOF 0 ENDMDL MODEL 646 REMARK Name = DCSD000698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.019 2.777 -3.064 0.00 0.00 +0.000 A ATOM 2 C LIG 1 6.236 3.085 -1.954 0.00 0.00 +0.004 A ATOM 3 C LIG 1 4.830 3.158 -2.043 0.00 0.00 +0.049 A ATOM 4 C LIG 1 4.138 3.587 -0.785 0.00 0.00 +0.179 C ATOM 5 O LIG 1 4.790 3.820 0.232 0.00 0.00 -0.291 OA ATOM 6 C LIG 1 2.647 3.771 -0.773 0.00 0.00 +0.097 C ATOM 7 C LIG 1 1.952 2.522 -1.208 0.00 0.00 -0.000 A ATOM 8 C LIG 1 2.022 2.126 -2.549 0.00 0.00 +0.056 A ATOM 9 N LIG 1 2.766 2.895 -3.494 0.00 0.00 -0.220 N ATOM 10 C LIG 1 2.192 3.407 -4.684 0.00 0.00 +0.350 C ATOM 11 O LIG 1 2.817 3.968 -5.588 0.00 0.00 -0.248 OA ATOM 12 N LIG 1 0.810 3.333 -4.759 0.00 0.00 -0.069 N ATOM 13 H LIG 1 0.271 3.661 -5.552 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.309 2.926 -3.976 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 1.349 0.966 -2.965 0.00 0.00 +0.015 A ATOM 16 C LIG 1 0.624 0.204 -2.049 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.563 0.594 -0.714 0.00 0.00 -0.000 A ATOM 18 C LIG 1 1.224 1.747 -0.294 0.00 0.00 -0.003 A ATOM 19 C LIG 1 4.195 2.910 -3.283 0.00 0.00 +0.062 A ATOM 20 C LIG 1 5.020 2.598 -4.388 0.00 0.00 +0.015 A ATOM 21 C LIG 1 6.410 2.535 -4.283 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 647 REMARK Name = DCSD000699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.993 0.180 0.815 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.780 0.511 1.923 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.136 0.921 3.074 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.704 1.334 4.395 0.00 0.00 +0.115 C ATOM 5 C LIG 1 1.448 1.661 5.210 0.00 0.00 +0.250 C ATOM 6 O LIG 1 1.438 2.048 6.368 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.345 1.434 4.379 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -0.623 1.566 4.646 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.747 0.999 3.121 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -0.053 0.678 2.043 0.00 0.00 +0.016 A ATOM 11 C LIG 1 0.589 0.262 0.875 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 648 REMARK Name = DCSD000700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 0.963 -0.678 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.719 2.013 0.121 0.00 0.00 +0.177 A ATOM 3 O LIG 1 1.218 3.277 0.086 0.00 0.00 -0.435 OA ATOM 4 C LIG 1 0.438 3.909 1.121 0.00 0.00 +0.429 C ATOM 5 O LIG 1 -0.506 3.017 1.747 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -0.263 1.863 1.066 0.00 0.00 +0.178 A ATOM 7 C LIG 1 -0.906 0.655 1.267 0.00 0.00 +0.057 A ATOM 8 C LIG 1 -0.537 -0.450 0.475 0.00 0.00 +0.066 A ATOM 9 N LIG 1 -1.182 -1.718 0.653 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -0.838 -2.749 -0.038 0.00 0.00 +0.086 C ATOM 11 C LIG 1 0.246 -2.723 -1.060 0.00 0.00 +0.136 C ATOM 12 C LIG 1 0.885 -1.403 -1.346 0.00 0.00 +0.205 C ATOM 13 O LIG 1 1.714 -1.254 -2.238 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 0.477 -0.276 -0.493 0.00 0.00 +0.058 A ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 1.317 -3.710 -0.635 0.00 0.00 +0.392 C ATOM 16 O LIG 1 1.467 -4.696 -1.411 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 1.922 -3.423 0.435 0.00 0.00 -0.240 OA ENDBRANCH 11 15 BRANCH 9 18 ATOM 18 C LIG 1 -2.266 -1.831 1.666 0.00 0.00 +0.106 C ATOM 19 C LIG 1 -1.651 -2.001 3.039 0.00 0.00 +0.026 C ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 649 REMARK Name = DCSD000701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.233 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.043 C ATOM 3 C LIG 1 2.569 -1.429 -1.166 0.00 0.00 +0.003 C ATOM 4 C LIG 1 1.362 -0.679 -0.606 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.500 -1.577 0.275 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.079 -2.846 -0.459 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.283 -3.600 -1.017 0.00 0.00 +0.003 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 2.898 -4.693 -3.183 0.00 0.00 +0.015 A ATOM 9 C LIG 1 3.166 -5.970 -2.689 0.00 0.00 -0.001 A ATOM 10 C LIG 1 2.731 -7.095 -3.390 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.029 -6.943 -4.585 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.760 -5.667 -5.080 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.195 -4.542 -4.379 0.00 0.00 -0.001 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 4.323 -2.608 -3.251 0.00 0.00 +0.350 C ATOM 15 O LIG 1 5.539 -2.754 -3.268 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 3.628 -1.665 -3.957 0.00 0.00 -0.432 OA BRANCH 16 17 ATOM 17 C LIG 1 4.421 -0.796 -4.773 0.00 0.00 +0.284 C BRANCH 17 19 ATOM 18 C LIG 1 2.844 0.937 -6.039 0.00 0.00 -0.070 C ATOM 19 C LIG 1 3.554 0.155 -5.467 0.00 0.00 -0.042 C BRANCH 18 20 ATOM 20 C LIG 1 1.977 1.893 -6.731 0.00 0.00 +0.150 C BRANCH 20 21 ATOM 21 N LIG 1 2.241 1.875 -8.148 0.00 0.00 -0.262 NA BRANCH 21 22 ATOM 22 C LIG 1 3.620 2.292 -8.438 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.878 3.676 -7.946 0.00 0.00 +0.019 C ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 1.998 0.542 -8.718 0.00 0.00 +0.073 C ATOM 25 C LIG 1 0.583 0.120 -8.515 0.00 0.00 +0.019 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 26 ATOM 26 O LIG 1 4.153 -3.844 -1.277 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 4.418 -3.020 -0.843 0.00 0.00 +0.000 HD ENDBRANCH 1 26 TORSDOF 11 ENDMDL MODEL 650 REMARK Name = DCSD000702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.075 0.022 4.696 0.00 0.00 -0.172 N ATOM 2 H LIG 1 0.698 0.697 4.035 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.726 -1.085 4.135 0.00 0.00 +0.273 C ATOM 4 O LIG 1 2.237 -1.990 4.802 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.106 A ATOM 6 C LIG 1 3.026 -1.053 2.012 0.00 0.00 +0.076 A ATOM 7 CL LIG 1 4.496 -1.028 2.937 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 3.065 -1.048 0.618 0.00 0.00 +0.069 A ATOM 9 CL LIG 1 4.550 -1.017 -0.270 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 1.877 -1.068 -0.113 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.651 -1.093 0.550 0.00 0.00 +0.098 A ATOM 12 CL LIG 1 -0.802 -1.118 -0.381 0.00 0.00 -0.079 Cl ATOM 13 C LIG 1 0.612 -1.099 1.945 0.00 0.00 +0.211 A BRANCH 13 14 ATOM 14 O LIG 1 -0.587 -1.124 2.598 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 -1.314 -1.135 1.957 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 3 5 BRANCH 1 23 ATOM 16 C LIG 1 1.367 -0.559 7.034 0.00 0.00 +0.031 A ATOM 17 C LIG 1 1.180 -0.282 8.388 0.00 0.00 +0.060 A ATOM 18 CL LIG 1 1.784 -1.367 9.579 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 0.503 0.875 8.776 0.00 0.00 +0.026 A ATOM 20 C LIG 1 0.013 1.753 7.810 0.00 0.00 +0.099 A ATOM 21 CL LIG 1 -0.818 3.176 8.320 0.00 0.00 -0.079 Cl ATOM 22 C LIG 1 0.200 1.476 6.455 0.00 0.00 +0.221 A ATOM 23 C LIG 1 0.877 0.319 6.067 0.00 0.00 +0.114 A BRANCH 22 24 ATOM 24 O LIG 1 -0.276 2.332 5.504 0.00 0.00 -0.284 OA ATOM 25 H LIG 1 -0.719 3.083 5.925 0.00 0.00 +0.000 HD ENDBRANCH 22 24 ENDBRANCH 1 23 TORSDOF 4 ENDMDL MODEL 651 REMARK Name = DCSD000703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.333 -1.246 2.163 0.00 0.00 -0.006 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.918 -1.332 2.161 0.00 0.00 +0.187 A ATOM 4 C LIG 1 -0.953 -2.342 3.122 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.326 -2.926 3.632 0.00 0.00 +0.034 C ATOM 6 C LIG 1 -2.178 -2.804 3.604 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -3.368 -2.256 3.124 0.00 0.00 -0.026 A ATOM 8 C LIG 1 -4.692 -2.734 3.623 0.00 0.00 +0.031 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -1.345 1.608 1.070 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.391 -0.180 -0.657 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -3.538 0.743 0.279 0.00 0.00 +0.004 C ENDBRANCH 2 9 BRANCH 3 13 ATOM 13 O LIG 1 0.279 -0.877 1.690 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 1.008 -1.353 2.117 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 6 15 ATOM 15 C LIG 1 -2.217 -3.888 4.634 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -2.510 -3.380 6.009 0.00 0.00 +0.337 C ATOM 17 N LIG 1 -3.092 -4.177 6.947 0.00 0.00 -0.030 N ATOM 18 H LIG 1 -3.372 -5.142 6.820 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -3.221 -3.467 8.184 0.00 0.00 +0.308 C ATOM 20 C LIG 1 -2.656 -2.091 7.800 0.00 0.00 +0.318 C ATOM 21 N LIG 1 -2.197 -2.164 6.378 0.00 0.00 -0.061 NA ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 652 REMARK Name = DCSD000704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.772 1.488 -2.530 0.00 0.00 +0.003 A ATOM 2 C LIG 1 4.677 2.658 -1.786 0.00 0.00 +0.042 A ATOM 3 C LIG 1 3.612 2.838 -0.906 0.00 0.00 +0.199 A ATOM 4 C LIG 1 2.627 1.847 -0.774 0.00 0.00 +0.076 A ATOM 5 C LIG 1 1.529 2.068 0.200 0.00 0.00 +0.198 C ATOM 6 O LIG 1 1.556 3.018 0.974 0.00 0.00 -0.287 OA ATOM 7 C LIG 1 0.385 1.100 0.184 0.00 0.00 +0.059 C ATOM 8 C LIG 1 0.273 0.216 -1.034 0.00 0.00 +0.091 C ATOM 9 C LIG 1 1.653 -0.428 -1.379 0.00 0.00 +0.152 C ATOM 10 C LIG 1 2.154 -1.442 -0.336 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -0.882 -0.818 -0.956 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -2.121 -0.242 -0.227 0.00 0.00 +0.095 C ATOM 13 C LIG 1 -1.732 0.199 1.204 0.00 0.00 +0.239 C ATOM 14 C LIG 1 -1.508 -1.023 2.107 0.00 0.00 +0.215 C ATOM 15 O LIG 1 -0.732 -0.991 3.064 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 -2.300 -2.267 1.855 0.00 0.00 +0.130 C ATOM 17 C LIG 1 -3.139 -2.337 0.807 0.00 0.00 +0.195 C ATOM 18 C LIG 1 -3.320 -1.233 -0.210 0.00 0.00 +0.126 C ATOM 19 C LIG 1 -0.495 1.076 1.205 0.00 0.00 +0.207 C ATOM 20 C LIG 1 2.702 0.666 -1.531 0.00 0.00 +0.012 A ATOM 21 C LIG 1 3.796 0.499 -2.400 0.00 0.00 -0.002 A ENDROOT BRANCH 16 22 ATOM 22 C LIG 1 -2.187 -3.427 2.754 0.00 0.00 +0.290 C ATOM 23 O LIG 1 -3.156 -3.857 3.368 0.00 0.00 -0.267 OA ATOM 24 N LIG 1 -0.916 -3.941 2.815 0.00 0.00 -0.084 N ATOM 25 H LIG 1 -0.672 -4.742 3.390 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 -0.188 -3.502 2.262 0.00 0.00 +0.000 HD ENDBRANCH 16 22 BRANCH 18 27 ATOM 27 N LIG 1 -4.585 -0.530 0.051 0.00 0.00 -0.265 NA ATOM 28 C LIG 1 -4.984 0.240 -1.123 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -5.624 -1.485 0.422 0.00 0.00 +0.090 C ENDBRANCH 18 27 BRANCH 3 30 ATOM 30 O LIG 1 3.583 4.012 -0.210 0.00 0.00 -0.286 OA ATOM 31 H LIG 1 2.806 4.036 0.369 0.00 0.00 +0.000 HD ENDBRANCH 3 30 BRANCH 9 32 ATOM 32 O LIG 1 1.527 -1.109 -2.633 0.00 0.00 -0.221 OA ATOM 33 H LIG 1 1.254 -0.439 -3.276 0.00 0.00 +0.000 HD ENDBRANCH 9 32 BRANCH 11 34 ATOM 34 O LIG 1 -1.235 -1.170 -2.296 0.00 0.00 -0.223 OA ATOM 35 H LIG 1 -1.514 -0.349 -2.728 0.00 0.00 +0.000 HD ENDBRANCH 11 34 BRANCH 13 36 ATOM 36 O LIG 1 -2.794 0.944 1.798 0.00 0.00 -0.210 OA ATOM 37 H LIG 1 -2.914 1.735 1.250 0.00 0.00 +0.000 HD ENDBRANCH 13 36 BRANCH 17 38 ATOM 38 O LIG 1 -3.890 -3.478 0.566 0.00 0.00 -0.290 OA ATOM 39 H LIG 1 -4.427 -3.347 -0.219 0.00 0.00 +0.000 HD ENDBRANCH 17 38 BRANCH 19 40 ATOM 40 O LIG 1 -0.383 1.847 2.350 0.00 0.00 -0.288 OA ATOM 41 H LIG 1 0.408 2.390 2.296 0.00 0.00 +0.000 HD ENDBRANCH 19 40 TORSDOF 8 ENDMDL MODEL 653 REMARK Name = DCSD000705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.707 1.431 2.784 0.00 0.00 +0.038 C ATOM 2 C LIG 1 0.243 0.318 1.786 0.00 0.00 +0.148 C ATOM 3 O LIG 1 1.325 -0.318 1.377 0.00 0.00 -0.221 OA ATOM 4 C LIG 1 -0.536 0.956 0.567 0.00 0.00 +0.105 C ATOM 5 C LIG 1 -1.254 -0.128 -0.217 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.332 -0.810 0.570 0.00 0.00 +0.197 C ATOM 7 O LIG 1 -3.441 -1.028 0.096 0.00 0.00 -0.287 OA ATOM 8 C LIG 1 -1.945 -1.175 1.972 0.00 0.00 +0.076 A ATOM 9 C LIG 1 -2.771 -1.986 2.729 0.00 0.00 +0.199 A ATOM 10 O LIG 1 -3.881 -2.550 2.545 0.00 0.00 -0.286 OA ATOM 11 C LIG 1 -2.198 -2.258 4.032 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -1.177 -1.945 4.577 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.422 -1.148 3.760 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -1.012 -0.534 -1.490 0.00 0.00 +0.206 C ATOM 15 O LIG 1 -1.572 -1.467 -2.147 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 0.160 0.180 -2.258 0.00 0.00 +0.235 C ATOM 17 O LIG 1 -0.006 0.152 -3.579 0.00 0.00 -0.210 OA ATOM 18 C LIG 1 0.339 1.673 -1.835 0.00 0.00 +0.108 C ATOM 19 C LIG 1 1.653 2.213 -2.392 0.00 0.00 +0.122 C ATOM 20 C LIG 1 2.887 1.454 -2.156 0.00 0.00 +0.195 C ATOM 21 O LIG 1 3.889 2.224 -2.143 0.00 0.00 -0.290 OA ATOM 22 C LIG 1 2.785 0.116 -1.967 0.00 0.00 +0.130 C ATOM 23 C LIG 1 1.468 -0.617 -2.030 0.00 0.00 +0.215 C ATOM 24 O LIG 1 1.475 -1.847 -1.927 0.00 0.00 -0.288 OA ATOM 25 C LIG 1 0.241 1.904 -0.334 0.00 0.00 +0.156 C ATOM 26 O LIG 1 0.351 3.095 0.063 0.00 0.00 -0.223 OA ATOM 27 C LIG 1 -0.625 -0.677 2.547 0.00 0.00 +0.011 A ENDROOT BRANCH 19 28 ATOM 28 N LIG 1 1.625 3.422 -3.229 0.00 0.00 -0.265 NA ATOM 29 C LIG 1 1.549 3.036 -4.625 0.00 0.00 +0.090 C ATOM 30 C LIG 1 0.444 4.199 -2.908 0.00 0.00 +0.090 C ENDBRANCH 19 28 BRANCH 22 31 ATOM 31 C LIG 1 4.023 -0.651 -1.704 0.00 0.00 +0.290 C ATOM 32 O LIG 1 5.111 -0.337 -2.135 0.00 0.00 -0.267 OA ATOM 33 N LIG 1 3.905 -1.836 -0.885 0.00 0.00 -0.084 NA ENDBRANCH 22 31 TORSDOF 2 ENDMDL MODEL 654 REMARK Name = DCSD000706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 655 REMARK Name = DCSD000707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.926 2.069 4.823 0.00 0.00 +0.024 A ATOM 2 C LIG 1 3.914 1.181 5.189 0.00 0.00 +0.101 A ATOM 3 N LIG 1 3.940 -0.041 5.812 0.00 0.00 -0.218 N ATOM 4 H LIG 1 4.767 -0.529 6.128 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 2.650 -0.478 5.927 0.00 0.00 +0.221 A ATOM 6 N LIG 1 1.793 0.381 5.420 0.00 0.00 -0.218 NA ATOM 7 C LIG 1 2.563 1.422 4.956 0.00 0.00 +0.104 A ATOM 8 C LIG 1 2.180 2.615 4.319 0.00 0.00 +0.058 A ATOM 9 C LIG 1 3.179 3.521 3.942 0.00 0.00 +0.146 A ATOM 10 C LIG 1 4.527 3.251 4.190 0.00 0.00 +0.039 A ENDROOT BRANCH 5 11 ATOM 11 S LIG 1 2.180 -2.032 6.677 0.00 0.00 +0.107 S ATOM 12 O LIG 1 3.066 -2.222 7.878 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 C LIG 1 0.554 -1.521 7.294 0.00 0.00 +0.148 C BRANCH 13 14 ATOM 14 C LIG 1 -0.145 -2.641 8.010 0.00 0.00 +0.110 A ATOM 15 N LIG 1 -0.172 -2.554 9.359 0.00 0.00 -0.244 NA ATOM 16 C LIG 1 -0.798 -3.558 10.012 0.00 0.00 +0.102 A ATOM 17 C LIG 1 -1.397 -4.638 9.384 0.00 0.00 +0.061 A ATOM 18 C LIG 1 -1.348 -4.692 7.996 0.00 0.00 +0.175 A ATOM 19 C LIG 1 -0.712 -3.678 7.288 0.00 0.00 +0.187 A BRANCH 18 20 ATOM 20 O LIG 1 -1.925 -5.739 7.343 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 -2.557 -6.735 8.146 0.00 0.00 +0.253 C ENDBRANCH 18 20 BRANCH 19 22 ATOM 22 O LIG 1 -0.653 -3.711 5.931 0.00 0.00 -0.467 OA ATOM 23 C LIG 1 -1.719 -3.084 5.216 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 9 24 ATOM 24 O LIG 1 2.829 4.684 3.322 0.00 0.00 -0.424 OA BRANCH 24 25 ATOM 25 C LIG 1 1.561 5.239 3.646 0.00 0.00 +0.509 C ATOM 26 F LIG 1 0.648 4.827 2.732 0.00 0.00 -0.155 F ATOM 27 F LIG 1 1.659 6.587 3.513 0.00 0.00 -0.155 F ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 7 ENDMDL MODEL 656 REMARK Name = DCSD000708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.216 -2.279 -1.448 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.493 -1.848 -2.340 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.510 -2.982 -1.774 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.923 0.446 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 657 REMARK Name = DCSD000709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.100 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.005 -2.642 2.416 0.00 0.00 -0.006 A ATOM 3 C LIG 1 1.133 -3.691 2.708 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.456 -4.608 3.708 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.650 -4.476 4.416 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.522 -3.428 4.124 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.199 -2.510 3.124 0.00 0.00 -0.003 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.257 NA ATOM 9 C LIG 1 -0.507 -0.873 2.034 0.00 0.00 +0.091 C BRANCH 8 10 ATOM 10 C LIG 1 1.033 0.637 0.976 0.00 0.00 +0.151 C BRANCH 10 12 ATOM 11 C LIG 1 3.395 1.825 1.314 0.00 0.00 -0.013 C ATOM 12 C LIG 1 2.332 1.288 1.163 0.00 0.00 -0.060 C ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 658 REMARK Name = DCSD000710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.637 -0.606 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.618 -0.655 0.453 0.00 0.00 +0.065 C ATOM 3 C LIG 1 -0.481 0.550 1.402 0.00 0.00 +0.093 C ATOM 4 N LIG 1 -0.452 1.818 0.675 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 -0.368 2.585 1.342 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.672 1.869 -0.258 0.00 0.00 +0.089 C ATOM 7 C LIG 1 0.585 0.744 -1.286 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -0.860 -2.159 -2.080 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.398 -1.737 -1.649 0.00 0.00 -0.022 A ATOM 10 C LIG 1 1.549 -2.324 -2.174 0.00 0.00 -0.002 A ATOM 11 C LIG 1 1.442 -3.334 -3.131 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.184 -3.756 -3.562 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.082 -4.727 -4.479 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -0.966 -3.168 -3.037 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 -0.619 -1.951 1.271 0.00 0.00 +0.207 C BRANCH 15 16 ATOM 16 O LIG 1 0.606 -2.034 1.972 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 1.099 -3.292 2.223 0.00 0.00 +0.142 A ATOM 18 C LIG 1 0.217 -4.362 2.389 0.00 0.00 +0.077 A ATOM 19 C LIG 1 0.760 -5.606 2.640 0.00 0.00 +0.179 A ATOM 20 O LIG 1 0.061 -6.758 2.829 0.00 0.00 -0.434 OA ATOM 21 C LIG 1 1.134 -7.699 3.043 0.00 0.00 +0.429 C ATOM 22 O LIG 1 2.442 -7.096 2.980 0.00 0.00 -0.435 OA ATOM 23 C LIG 1 2.119 -5.799 2.726 0.00 0.00 +0.177 A ATOM 24 C LIG 1 3.012 -4.759 2.566 0.00 0.00 +0.043 A ATOM 25 C LIG 1 2.489 -3.489 2.311 0.00 0.00 +0.040 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 659 REMARK Name = DCSD000711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.152 -3.858 4.607 0.00 0.00 +0.181 C ATOM 2 O LIG 1 -2.901 -3.774 5.600 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.873 -3.115 2.270 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -2.137 -2.805 3.604 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.387 -1.485 3.977 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.372 -0.474 3.015 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -1.858 -2.105 1.309 0.00 0.00 -0.004 A BRANCH 7 9 ATOM 9 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.383 1.737 1.189 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.700 0.389 -0.048 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -3.160 0.040 -0.454 0.00 0.00 +0.004 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 -1.262 -5.098 4.425 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 -0.738 -5.760 5.688 0.00 0.00 +0.181 C ATOM 15 O LIG 1 -0.982 -5.325 6.810 0.00 0.00 -0.291 OA BRANCH 14 16 ATOM 16 C LIG 1 0.131 -6.964 5.553 0.00 0.00 +0.035 A ATOM 17 C LIG 1 0.628 -7.596 6.693 0.00 0.00 +0.006 A ATOM 18 C LIG 1 1.441 -8.723 6.568 0.00 0.00 +0.037 A ATOM 19 C LIG 1 1.757 -9.218 5.303 0.00 0.00 +0.139 A ATOM 20 C LIG 1 1.260 -8.586 4.163 0.00 0.00 +0.037 A ATOM 21 C LIG 1 0.447 -7.459 4.288 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 O LIG 1 2.550 -10.317 5.180 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 2.833 -10.769 3.857 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 660 REMARK Name = DCSD000712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 3 H ARG A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -2.953 4.643 1.064 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.671 5.482 -1.192 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.349 4.579 -0.874 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 12 OXT ARG A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 13 O ARG A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 CG ARG A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 CD ARG A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 16 17 ATOM 17 NE ARG A 1 1.167 -1.911 -1.724 0.00 0.00 -0.086 N ATOM 18 HE ARG A 1 1.203 -1.035 -1.182 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 CZ ARG A 1 2.290 -2.184 -2.531 0.00 0.00 +0.535 C ATOM 20 NH2 ARG A 1 2.332 -3.344 -3.297 0.00 0.00 +0.135 N ATOM 21 HH21 ARG A 1 1.562 -4.009 -3.289 0.00 0.00 +0.000 HD ATOM 22 HH22 ARG A 1 3.134 -3.558 -3.886 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 NH1 ARG A 1 3.367 -1.304 -2.574 0.00 0.00 +0.135 N ATOM 24 HH11 ARG A 1 4.185 -1.483 -3.150 0.00 0.00 +0.000 HD ATOM 25 HH12 ARG A 1 3.363 -0.447 -2.026 0.00 0.00 +0.000 HD ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 661 REMARK Name = DCSD000713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.010 -2.212 -0.074 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.723 -2.677 0.452 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.005 -2.233 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 662 REMARK Name = DCSD000714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.069 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.664 1.976 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.390 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 4.026 -2.218 -0.082 0.00 0.00 +0.100 C ATOM 11 N LIG 1 4.924 -2.694 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 663 REMARK Name = DCSD000715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.002 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.025 -2.219 -0.082 0.00 0.00 +0.100 C ATOM 8 N LIG 1 4.922 -2.697 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.121 C ATOM 10 CL LIG 1 0.078 1.687 3.396 0.00 0.00 -0.108 Cl ENDBRANCH 4 9 TORSDOF 2 ENDMDL MODEL 664 REMARK Name = DCSD000716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.280 0.551 3.917 0.00 0.00 -0.109 A ATOM 2 C LIG 1 1.459 0.514 2.537 0.00 0.00 +0.153 A ATOM 3 F LIG 1 1.363 1.647 1.826 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 1.837 -1.871 2.660 0.00 0.00 +0.157 A ATOM 6 C LIG 1 1.659 -1.855 4.054 0.00 0.00 +0.064 A ATOM 7 N LIG 1 1.762 -3.056 4.817 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.576 -3.075 6.091 0.00 0.00 +0.039 C ATOM 9 C LIG 1 1.234 -1.853 6.873 0.00 0.00 -0.009 C ATOM 10 C LIG 1 1.190 -0.555 6.127 0.00 0.00 +0.205 C ATOM 11 O LIG 1 1.004 0.519 6.689 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.378 -0.628 4.670 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 3.003 0.069 -0.056 0.00 0.00 +0.108 C ATOM 15 C LIG 1 2.747 0.324 -1.542 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.522 -0.935 -2.263 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 2.332 -0.683 -3.690 0.00 0.00 +0.090 C ATOM 18 C LIG 1 1.355 -1.629 -1.703 0.00 0.00 +0.094 C ATOM 19 C LIG 1 1.564 -1.949 -0.221 0.00 0.00 +0.321 C ENDBRANCH 4 13 BRANCH 9 20 ATOM 20 C LIG 1 -0.107 -2.083 7.546 0.00 0.00 +0.392 C ATOM 21 O LIG 1 -0.067 -2.116 8.808 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 -1.088 -2.210 6.762 0.00 0.00 -0.240 OA ENDBRANCH 9 20 BRANCH 7 23 ATOM 23 C LIG 1 2.093 -4.324 4.107 0.00 0.00 +0.106 C ATOM 24 C LIG 1 0.837 -4.884 3.475 0.00 0.00 +0.026 C ENDBRANCH 7 23 TORSDOF 3 ENDMDL MODEL 665 REMARK Name = DCSD000717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.280 0.551 3.917 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.459 0.514 2.537 0.00 0.00 +0.153 A ATOM 3 F LIG 1 1.363 1.647 1.826 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 1.837 -1.871 2.660 0.00 0.00 +0.034 A ATOM 6 C LIG 1 1.659 -1.855 4.054 0.00 0.00 +0.064 A ATOM 7 N LIG 1 1.762 -3.056 4.817 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.576 -3.075 6.091 0.00 0.00 +0.086 C ATOM 9 C LIG 1 1.234 -1.853 6.873 0.00 0.00 +0.136 C ATOM 10 C LIG 1 1.190 -0.555 6.127 0.00 0.00 +0.205 C ATOM 11 O LIG 1 1.004 0.519 6.689 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.378 -0.628 4.670 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 3.003 0.069 -0.056 0.00 0.00 +0.108 C ATOM 15 C LIG 1 2.747 0.324 -1.542 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.522 -0.935 -2.263 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 2.332 -0.683 -3.690 0.00 0.00 +0.090 C ATOM 18 C LIG 1 1.355 -1.629 -1.703 0.00 0.00 +0.094 C ATOM 19 C LIG 1 1.564 -1.949 -0.221 0.00 0.00 +0.108 C ENDBRANCH 4 13 BRANCH 9 20 ATOM 20 C LIG 1 -0.107 -2.083 7.546 0.00 0.00 +0.392 C ATOM 21 O LIG 1 -0.067 -2.116 8.808 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 -1.088 -2.210 6.762 0.00 0.00 -0.240 OA ENDBRANCH 9 20 BRANCH 7 23 ATOM 23 C LIG 1 2.093 -4.324 4.107 0.00 0.00 +0.106 C ATOM 24 C LIG 1 0.837 -4.884 3.475 0.00 0.00 +0.026 C ENDBRANCH 7 23 TORSDOF 3 ENDMDL MODEL 666 REMARK Name = DCSD000718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 0.685 -0.621 0.00 0.00 +0.048 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.788 0.659 -0.390 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.680 0.507 -1.223 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.859 0.202 -2.572 0.00 0.00 +0.055 A ATOM 5 CL LIG 1 -0.511 0.007 -3.634 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 -3.145 0.049 -3.088 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -4.254 0.201 -2.255 0.00 0.00 +0.059 A ATOM 8 CL LIG 1 -5.841 0.011 -2.891 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -4.075 0.506 -0.906 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 -0.085 2.099 -0.048 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 N LIG 1 -0.181 3.100 -1.120 0.00 0.00 -0.230 N ATOM 12 N LIG 1 -1.343 3.654 -1.446 0.00 0.00 -0.145 NA ATOM 13 C LIG 1 -0.905 4.482 -2.458 0.00 0.00 +0.221 C ATOM 14 N LIG 1 0.347 4.527 -2.809 0.00 0.00 -0.201 NA ATOM 15 C LIG 1 0.948 3.563 -1.901 0.00 0.00 +0.197 C ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 16 ATOM 16 C LIG 1 -0.001 -0.364 0.479 0.00 0.00 +0.006 C BRANCH 16 17 ATOM 17 C LIG 1 0.015 -1.803 -0.048 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.398 -2.790 1.045 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 667 REMARK Name = DCSD000719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.406 -0.862 1.094 0.00 0.00 +0.148 C ATOM 2 C LIG 1 0.704 -0.886 -0.283 0.00 0.00 +0.052 C ATOM 3 C LIG 1 -0.166 -2.130 -0.473 0.00 0.00 +0.075 C ATOM 4 N LIG 1 0.643 -3.348 -0.350 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 1.288 -3.430 0.966 0.00 0.00 +0.075 C ATOM 6 C LIG 1 2.165 -2.201 1.236 0.00 0.00 +0.052 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.311 -1.333 3.331 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.457 -0.483 2.234 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -0.263 0.711 2.175 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.128 1.055 3.214 0.00 0.00 +0.082 A ATOM 11 C LIG 1 -1.273 0.206 4.311 0.00 0.00 +0.061 A ATOM 12 CL LIG 1 -2.334 0.599 5.614 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -0.554 -0.988 4.369 0.00 0.00 +0.011 A BRANCH 10 14 ATOM 14 C LIG 1 -1.879 2.343 3.114 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -1.598 3.192 4.143 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.235 2.183 3.127 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.611 3.043 1.974 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 18 ATOM 18 O LIG 1 2.405 0.171 1.037 0.00 0.00 -0.221 OA ATOM 19 H LIG 1 3.009 -0.066 0.315 0.00 0.00 +0.000 HD ENDBRANCH 1 18 BRANCH 4 20 ATOM 20 C LIG 1 -0.174 -4.535 -0.597 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -0.404 -4.719 -2.097 0.00 0.00 +0.018 C BRANCH 21 22 ATOM 22 C LIG 1 0.929 -4.867 -2.846 0.00 0.00 +0.010 C BRANCH 22 23 ATOM 23 C LIG 1 0.737 -5.161 -4.356 0.00 0.00 +0.045 C BRANCH 23 24 ATOM 24 C LIG 1 2.030 -5.570 -5.055 0.00 0.00 -0.018 A ATOM 25 C LIG 1 3.254 -5.082 -4.598 0.00 0.00 -0.002 A ATOM 26 C LIG 1 4.436 -5.457 -5.236 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.395 -6.320 -6.331 0.00 0.00 +0.140 A ATOM 28 F LIG 1 5.531 -6.682 -6.942 0.00 0.00 -0.204 F ATOM 29 C LIG 1 3.171 -6.808 -6.788 0.00 0.00 +0.029 A ATOM 30 C LIG 1 1.988 -6.433 -6.150 0.00 0.00 -0.002 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 0.032 -4.042 -5.113 0.00 0.00 -0.018 A ATOM 32 C LIG 1 0.173 -2.720 -4.692 0.00 0.00 -0.002 A ATOM 33 C LIG 1 -0.472 -1.695 -5.385 0.00 0.00 +0.029 A ATOM 34 C LIG 1 -1.257 -1.992 -6.499 0.00 0.00 +0.140 A ATOM 35 F LIG 1 -1.873 -1.008 -7.166 0.00 0.00 -0.204 F ATOM 36 C LIG 1 -1.397 -3.315 -6.920 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -0.753 -4.340 -6.227 0.00 0.00 -0.002 A ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 9 ENDMDL MODEL 668 REMARK Name = DCSD000722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ALA A 1 -1.829 0.102 4.672 0.00 0.00 -0.159 N ATOM 2 H ALA A 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 1 -3.080 0.698 5.079 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -2.841 2.120 5.565 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -3.810 -0.200 6.092 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 -3.513 -1.427 6.013 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -4.614 0.375 6.878 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 669 REMARK Name = DCSD000723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.658 -0.189 0.747 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -2.428 0.437 0.967 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.307 1.841 1.052 0.00 0.00 +0.058 A ATOM 4 N LIG 1 -1.061 2.475 1.288 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.898 3.774 1.831 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -1.943 4.718 1.785 0.00 0.00 +0.043 A ATOM 7 S LIG 1 -3.507 4.373 1.004 0.00 0.00 -0.084 S ATOM 8 C LIG 1 -1.778 6.003 2.332 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.584 6.366 2.945 0.00 0.00 +0.012 A ATOM 10 C LIG 1 0.453 5.449 3.018 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 1.931 5.880 3.789 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.296 4.172 2.472 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.493 2.593 0.929 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.727 1.958 0.703 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -4.808 0.573 0.612 0.00 0.00 +0.001 A ENDROOT BRANCH 4 16 ATOM 16 C LIG 1 0.155 1.699 1.013 0.00 0.00 +0.097 C BRANCH 16 17 ATOM 17 C LIG 1 0.587 0.845 2.203 0.00 0.00 +0.039 C BRANCH 17 18 ATOM 18 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 N LIG 1 2.992 0.812 1.571 0.00 0.00 -0.270 NA ATOM 20 C LIG 1 3.975 0.011 0.832 0.00 0.00 +0.090 C ATOM 21 C LIG 1 5.194 0.860 0.451 0.00 0.00 +0.090 C ATOM 22 N LIG 1 5.809 1.454 1.643 0.00 0.00 -0.268 NA ATOM 23 C LIG 1 4.826 2.255 2.382 0.00 0.00 +0.090 C ATOM 24 C LIG 1 3.607 1.408 2.763 0.00 0.00 +0.090 C BRANCH 22 25 ATOM 25 C LIG 1 6.971 2.264 1.279 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 7.915 2.361 2.464 0.00 0.00 +0.199 C BRANCH 26 27 ATOM 27 O LIG 1 9.059 3.120 2.094 0.00 0.00 -0.219 OA ATOM 28 H LIG 1 9.634 3.157 2.875 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 7 ENDMDL MODEL 670 REMARK Name = DCSD000724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.068 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.075 -2.202 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 671 REMARK Name = DCSD000725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.216 -2.279 -1.448 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.493 -1.848 -2.340 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.510 -2.982 -1.774 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.936 1.179 1.981 0.00 0.00 +0.205 C ATOM 14 C LIG 1 -1.516 2.086 3.045 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 672 REMARK Name = DCSD000726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.431 -2.792 4.323 0.00 0.00 -0.409 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 5.974 -2.567 5.593 0.00 0.00 +0.151 A ATOM 3 C LIG 1 6.555 -3.621 6.299 0.00 0.00 +0.054 A ATOM 4 C LIG 1 7.097 -3.397 7.564 0.00 0.00 +0.080 A ATOM 5 C LIG 1 7.058 -2.120 8.124 0.00 0.00 +0.017 A ATOM 6 C LIG 1 6.477 -1.067 7.418 0.00 0.00 +0.004 A ATOM 7 C LIG 1 5.935 -1.290 6.152 0.00 0.00 +0.038 A BRANCH 4 8 ATOM 8 N LIG 1 7.678 -4.451 8.271 0.00 0.00 -0.142 N ATOM 9 H LIG 1 8.055 -4.212 9.194 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 7.813 -5.783 7.889 0.00 0.00 +0.425 C ATOM 11 O LIG 1 7.440 -6.293 6.840 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 8.445 -6.478 8.886 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 8.659 -7.873 8.642 0.00 0.00 +0.257 C ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 16 ATOM 14 N LIG 1 3.647 -3.348 3.031 0.00 0.00 -0.142 N ATOM 15 H LIG 1 4.354 -3.205 2.303 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 4.081 -3.150 4.341 0.00 0.00 +0.430 C ATOM 17 O LIG 1 3.416 -3.262 5.364 0.00 0.00 -0.224 OA BRANCH 14 20 ATOM 18 C LIG 1 0.080 -4.294 3.046 0.00 0.00 +0.001 A ATOM 19 C LIG 1 1.349 -3.929 3.496 0.00 0.00 +0.017 A ATOM 20 C LIG 1 2.379 -3.713 2.580 0.00 0.00 +0.076 A ATOM 21 C LIG 1 2.140 -3.862 1.214 0.00 0.00 +0.013 A ATOM 22 C LIG 1 0.871 -4.227 0.764 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.615 -4.386 -0.697 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -0.159 -4.443 1.680 0.00 0.00 -0.004 A ENDBRANCH 14 20 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 673 REMARK Name = DCSD000727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.891 -0.232 -1.953 0.00 0.00 +0.241 C ATOM 2 O LIG 1 -0.284 0.575 -2.639 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -1.665 -1.301 -2.393 0.00 0.00 -0.205 N ATOM 4 H LIG 1 -1.814 -1.516 -3.374 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -2.292 -2.009 -1.313 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.460 -1.618 -0.109 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -0.975 -0.212 -0.446 0.00 0.00 +0.089 C ENDROOT TORSDOF 0 ENDMDL MODEL 674 REMARK Name = DCSD000728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.492 0.571 2.838 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.244 0.267 2.303 0.00 0.00 +0.153 A ATOM 3 F LIG 1 3.617 1.164 1.530 0.00 0.00 -0.203 F ATOM 4 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.321 -1.896 3.382 0.00 0.00 +0.034 A ATOM 6 C LIG 1 5.582 -1.608 3.932 0.00 0.00 +0.064 A ATOM 7 N LIG 1 6.255 -2.560 4.754 0.00 0.00 -0.326 N ATOM 8 C LIG 1 7.398 -2.311 5.293 0.00 0.00 +0.086 C ATOM 9 C LIG 1 8.109 -1.013 5.111 0.00 0.00 +0.136 C ATOM 10 C LIG 1 7.478 -0.013 4.193 0.00 0.00 +0.205 C ATOM 11 O LIG 1 8.020 1.050 3.906 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 6.156 -0.361 3.649 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 14 C LIG 1 1.502 -2.171 2.772 0.00 0.00 +0.110 C ATOM 15 C LIG 1 0.061 -1.984 2.299 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.048 -2.124 0.848 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -1.019 -1.985 0.569 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 0.792 -1.129 0.183 0.00 0.00 +0.110 C ATOM 19 C LIG 1 2.260 -1.286 0.577 0.00 0.00 +0.110 C ENDBRANCH 4 13 BRANCH 9 20 ATOM 20 C LIG 1 8.299 -0.382 6.477 0.00 0.00 +0.392 C ATOM 21 O LIG 1 9.501 -0.271 6.846 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 7.235 -0.049 7.070 0.00 0.00 -0.240 OA ENDBRANCH 9 20 BRANCH 7 23 ATOM 23 C LIG 1 5.605 -3.879 4.994 0.00 0.00 +0.106 C ATOM 24 C LIG 1 4.567 -3.734 6.086 0.00 0.00 +0.026 C ENDBRANCH 7 23 TORSDOF 3 ENDMDL MODEL 675 REMARK Name = DCSD000729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.641 -2.982 5.073 0.00 0.00 +0.074 A ATOM 2 C LIG 1 5.843 -3.565 4.672 0.00 0.00 +0.018 A ATOM 3 C LIG 1 6.682 -4.155 5.617 0.00 0.00 +0.022 A ATOM 4 C LIG 1 6.319 -4.163 6.964 0.00 0.00 +0.127 A ATOM 5 C LIG 1 5.117 -3.580 7.365 0.00 0.00 +0.022 A ATOM 6 C LIG 1 4.278 -2.990 6.420 0.00 0.00 +0.018 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.552 -1.752 4.319 0.00 0.00 +0.269 C ATOM 8 O LIG 1 2.025 -1.637 5.432 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 3.788 -2.383 4.113 0.00 0.00 -0.175 N ATOM 10 H LIG 1 4.114 -2.413 3.150 0.00 0.00 +0.000 HD BRANCH 7 13 ATOM 11 C LIG 1 1.956 0.154 1.159 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.557 -0.325 2.323 0.00 0.00 +0.005 A ATOM 13 C LIG 1 1.898 -1.270 3.110 0.00 0.00 +0.062 A ATOM 14 C LIG 1 0.639 -1.736 2.732 0.00 0.00 +0.084 A ATOM 15 C LIG 1 0.038 -1.257 1.568 0.00 0.00 +0.007 A ATOM 16 C LIG 1 0.697 -0.312 0.781 0.00 0.00 +0.000 A BRANCH 14 17 ATOM 17 C LIG 1 -0.080 -2.734 3.547 0.00 0.00 +0.388 C ATOM 18 O LIG 1 -0.865 -2.321 4.478 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 0.105 -3.983 3.296 0.00 0.00 -0.241 OA ENDBRANCH 14 17 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 4 20 ATOM 20 S LIG 1 7.369 -4.902 8.147 0.00 0.00 +0.095 S ATOM 21 O LIG 1 6.562 -5.334 9.282 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 8.193 -5.886 7.456 0.00 0.00 -0.148 OA BRANCH 20 23 ATOM 23 N LIG 1 8.384 -3.595 8.626 0.00 0.00 -0.070 N ATOM 24 H LIG 1 9.249 -3.473 8.083 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 7.758 -2.370 9.045 0.00 0.00 +0.203 A ATOM 26 S LIG 1 8.424 -0.837 8.656 0.00 0.00 -0.048 S ATOM 27 C LIG 1 7.125 -0.088 9.490 0.00 0.00 +0.059 A ATOM 28 C LIG 1 6.285 -1.056 10.001 0.00 0.00 +0.108 A ATOM 29 N LIG 1 6.646 -2.364 9.747 0.00 0.00 -0.220 NA ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 4 20 TORSDOF 6 ENDMDL MODEL 676 REMARK Name = DCSD000730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.933 -0.949 -0.033 0.00 0.00 +0.186 C ATOM 2 C LIG 1 0.770 -0.285 0.728 0.00 0.00 +0.186 C ATOM 3 C LIG 1 0.122 -1.198 1.785 0.00 0.00 +0.186 C ATOM 4 C LIG 1 1.149 -1.878 2.701 0.00 0.00 +0.186 C ATOM 5 C LIG 1 2.246 -2.575 1.883 0.00 0.00 +0.186 C ATOM 6 C LIG 1 2.946 -1.630 0.897 0.00 0.00 +0.186 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.396 -1.913 -0.935 0.00 0.00 -0.268 OA BRANCH 7 8 ATOM 8 P LIG 1 2.289 -2.334 -2.253 0.00 0.00 +0.533 P ATOM 9 O LIG 1 2.473 -1.036 -3.033 0.00 0.00 -0.222 OA ATOM 10 O LIG 1 3.579 -2.915 -1.683 0.00 0.00 -0.115 OA ATOM 11 O LIG 1 1.406 -3.360 -2.959 0.00 0.00 -0.115 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 O LIG 1 1.223 0.918 1.344 0.00 0.00 -0.268 OA BRANCH 12 13 ATOM 13 P LIG 1 1.353 2.272 0.416 0.00 0.00 +0.533 P ATOM 14 O LIG 1 2.364 1.909 -0.668 0.00 0.00 -0.222 OA ATOM 15 O LIG 1 -0.059 2.530 -0.101 0.00 0.00 -0.115 OA ATOM 16 O LIG 1 1.854 3.324 1.402 0.00 0.00 -0.115 OA ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 3 17 ATOM 17 O LIG 1 -0.648 -2.195 1.117 0.00 0.00 -0.268 OA BRANCH 17 18 ATOM 18 P LIG 1 -2.146 -1.789 0.567 0.00 0.00 +0.533 P ATOM 19 O LIG 1 -2.922 -1.376 1.814 0.00 0.00 -0.222 OA ATOM 20 O LIG 1 -1.905 -0.657 -0.427 0.00 0.00 -0.115 OA ATOM 21 O LIG 1 -2.645 -3.081 -0.074 0.00 0.00 -0.115 OA ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 22 ATOM 22 O LIG 1 1.712 -0.898 3.570 0.00 0.00 -0.268 OA BRANCH 22 23 ATOM 23 P LIG 1 0.827 -0.393 4.865 0.00 0.00 +0.533 P ATOM 24 O LIG 1 -0.440 0.207 4.263 0.00 0.00 -0.222 OA ATOM 25 O LIG 1 0.594 -1.654 5.693 0.00 0.00 -0.115 OA ATOM 26 O LIG 1 1.739 0.629 5.537 0.00 0.00 -0.115 OA ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 27 ATOM 27 O LIG 1 3.219 -3.147 2.753 0.00 0.00 -0.268 OA BRANCH 27 28 ATOM 28 P LIG 1 4.112 -4.415 2.201 0.00 0.00 +0.533 P ATOM 29 O LIG 1 3.091 -5.503 1.881 0.00 0.00 -0.222 OA ATOM 30 O LIG 1 4.853 -3.871 0.983 0.00 0.00 -0.115 OA ATOM 31 O LIG 1 5.018 -4.743 3.383 0.00 0.00 -0.115 OA ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 32 ATOM 32 O LIG 1 3.680 -0.625 1.593 0.00 0.00 -0.268 OA BRANCH 32 33 ATOM 33 P LIG 1 4.923 0.123 0.812 0.00 0.00 +0.533 P ATOM 34 O LIG 1 5.900 -0.999 0.470 0.00 0.00 -0.222 OA ATOM 35 O LIG 1 4.279 0.787 -0.401 0.00 0.00 -0.115 OA ATOM 36 O LIG 1 5.450 1.107 1.851 0.00 0.00 -0.115 OA ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12 ENDMDL MODEL 677 REMARK Name = DCSD000731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.374 1.496 -2.866 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.750 1.449 -1.620 0.00 0.00 -0.021 A ATOM 3 C LIG 1 0.244 2.617 -1.049 0.00 0.00 -0.001 A ATOM 4 C LIG 1 0.363 3.832 -1.725 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.987 3.878 -2.971 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.493 2.711 -3.542 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.622 0.137 -0.889 0.00 0.00 +0.047 C BRANCH 7 8 ATOM 8 C LIG 1 -0.665 -0.586 -1.243 0.00 0.00 +0.139 C ATOM 9 S LIG 1 -2.065 0.078 -0.290 0.00 0.00 -0.046 S ATOM 10 C LIG 1 -2.488 -1.471 0.406 0.00 0.00 +0.299 C ATOM 11 O LIG 1 -3.432 -1.633 1.164 0.00 0.00 -0.261 OA ATOM 12 N LIG 1 -1.602 -2.421 -0.033 0.00 0.00 -0.135 N ATOM 13 H LIG 1 -1.692 -3.385 0.273 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.587 -2.054 -0.892 0.00 0.00 +0.259 C ATOM 15 O LIG 1 0.274 -2.812 -1.327 0.00 0.00 -0.272 OA ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 O LIG 1 1.104 5.064 -3.630 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 0.086 6.037 -3.402 0.00 0.00 +0.212 C BRANCH 17 18 ATOM 18 C LIG 1 -0.079 6.911 -4.641 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 -0.506 6.131 -5.852 0.00 0.00 +0.063 A ATOM 20 N LIG 1 0.481 5.628 -6.627 0.00 0.00 -0.248 NA ATOM 21 C LIG 1 0.091 4.927 -7.715 0.00 0.00 +0.094 A ATOM 22 C LIG 1 -1.232 4.706 -8.063 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -2.218 5.239 -7.241 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -1.857 5.966 -6.112 0.00 0.00 +0.015 A BRANCH 22 25 ATOM 25 C LIG 1 -1.586 3.923 -9.277 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -1.728 2.429 -8.989 0.00 0.00 +0.005 C ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 678 REMARK Name = DCSD000732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 4.771 -5.215 2.668 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 5.699 -5.076 1.570 0.00 0.00 -0.176 N ATOM 3 H LIG 1 5.368 -4.613 0.731 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 7.032 -5.464 1.662 0.00 0.00 +0.330 C ATOM 5 O LIG 1 7.506 -5.952 2.692 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 7.789 -5.266 0.468 0.00 0.00 -0.204 N ATOM 7 C LIG 1 9.150 -5.798 0.469 0.00 0.00 +0.124 C ATOM 8 C LIG 1 10.074 -4.885 -0.306 0.00 0.00 +0.116 C ATOM 9 N LIG 1 9.589 -4.764 -1.667 0.00 0.00 -0.271 N ATOM 10 C LIG 1 8.230 -4.704 -1.930 0.00 0.00 +0.303 C ATOM 11 O LIG 1 7.703 -4.621 -3.034 0.00 0.00 -0.265 OA ATOM 12 C LIG 1 7.302 -4.714 -0.737 0.00 0.00 +0.310 C ATOM 13 O LIG 1 6.192 -4.230 -0.931 0.00 0.00 -0.265 OA BRANCH 9 14 ATOM 14 C LIG 1 10.572 -4.622 -2.728 0.00 0.00 +0.094 C ATOM 15 C LIG 1 10.957 -3.194 -2.917 0.00 0.00 +0.023 C ENDBRANCH 9 14 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 C LIG 1 2.762 -9.017 2.601 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.149 -8.411 1.406 0.00 0.00 -0.000 A ATOM 18 C LIG 1 3.800 -7.178 1.428 0.00 0.00 -0.002 A ATOM 19 C LIG 1 4.065 -6.551 2.645 0.00 0.00 +0.006 A ATOM 20 C LIG 1 3.679 -7.157 3.840 0.00 0.00 -0.002 A ATOM 21 C LIG 1 3.027 -8.390 3.818 0.00 0.00 -0.000 A ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 3.786 -4.053 2.608 0.00 0.00 +0.266 C ATOM 23 O LIG 1 3.374 -3.583 1.550 0.00 0.00 -0.271 OA ATOM 24 N LIG 1 3.389 -3.639 3.872 0.00 0.00 -0.193 N ATOM 25 H LIG 1 3.784 -4.091 4.691 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 CA LIG 1 2.428 -2.584 4.095 0.00 0.00 +0.200 C ATOM 27 C LIG 1 0.971 -2.979 3.799 0.00 0.00 +0.153 C ATOM 28 S LIG 1 -0.072 -1.685 3.028 0.00 0.00 -0.118 S ATOM 29 C LIG 1 -0.845 -1.153 4.636 0.00 0.00 +0.068 C ATOM 30 C LIG 1 -0.186 0.176 5.046 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.341 -0.911 4.408 0.00 0.00 +0.013 C ATOM 32 CA LIG 1 -0.534 -2.267 5.666 0.00 0.00 +0.189 C ATOM 33 N LIG 1 0.716 -2.858 5.234 0.00 0.00 -0.259 N ATOM 34 C LIG 1 1.974 -2.448 5.562 0.00 0.00 +0.249 C ATOM 35 O LIG 1 2.461 -2.030 6.587 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 C LIG 1 -1.606 -3.343 5.751 0.00 0.00 +0.383 C ATOM 37 OXT LIG 1 -2.083 -3.525 6.906 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 -1.882 -3.916 4.660 0.00 0.00 -0.244 OA ENDBRANCH 32 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 679 REMARK Name = DCSD000733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.994 -0.697 -0.418 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.826 -1.374 -1.316 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.317 -1.892 -2.516 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.180 -2.614 -3.482 0.00 0.00 +0.216 C ATOM 5 C LIG 1 2.882 -2.730 -4.792 0.00 0.00 +0.163 C ATOM 6 N LIG 1 1.674 -2.130 -5.301 0.00 0.00 -0.181 N ATOM 7 S LIG 1 0.308 -2.354 -4.268 0.00 0.00 +0.077 S ATOM 8 O LIG 1 0.087 -3.769 -4.041 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.770 -1.487 -4.702 0.00 0.00 -0.150 OA ATOM 10 C LIG 1 1.852 -0.771 -5.890 0.00 0.00 +0.140 C ATOM 11 C LIG 1 0.951 -1.711 -2.764 0.00 0.00 +0.129 A ATOM 12 C LIG 1 0.109 -1.035 -1.883 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.640 -0.527 -0.702 0.00 0.00 +0.001 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 3.729 -3.377 -5.798 0.00 0.00 +0.288 C ATOM 15 O LIG 1 4.949 -3.367 -5.659 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 2.982 -3.938 -6.823 0.00 0.00 -0.155 N ATOM 17 H LIG 1 1.970 -3.848 -6.772 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 3.465 -4.637 -7.956 0.00 0.00 +0.155 A ATOM 19 N LIG 1 2.570 -5.112 -8.850 0.00 0.00 -0.227 NA ATOM 20 C LIG 1 3.077 -5.772 -9.915 0.00 0.00 +0.100 A ATOM 21 C LIG 1 4.431 -5.978 -10.127 0.00 0.00 +0.021 A ATOM 22 C LIG 1 5.321 -5.474 -9.185 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.837 -4.789 -8.076 0.00 0.00 +0.036 A ENDBRANCH 16 18 ENDBRANCH 5 14 BRANCH 4 24 ATOM 24 O LIG 1 4.325 -3.137 -2.909 0.00 0.00 -0.285 OA ATOM 25 H LIG 1 4.842 -3.591 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 4 24 TORSDOF 3 ENDMDL MODEL 680 REMARK Name = DCSD000734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.314 0.786 1.277 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.328 -0.005 0.687 0.00 0.00 -0.241 A ATOM 3 C LIG 1 1.966 0.318 0.828 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.927 -0.533 0.183 0.00 0.00 -0.008 C ATOM 5 C LIG 1 0.927 -1.824 0.544 0.00 0.00 -0.041 C ATOM 6 C LIG 1 1.881 -2.389 1.561 0.00 0.00 +0.816 C ATOM 7 C LIG 1 1.115 -3.159 2.643 0.00 0.00 +0.076 C ATOM 8 N LIG 1 0.240 -4.187 2.054 0.00 0.00 -0.271 NA ATOM 9 C LIG 1 -0.441 -4.942 3.105 0.00 0.00 +0.090 C ATOM 10 C LIG 1 -0.741 -3.582 1.137 0.00 0.00 +0.076 C ATOM 11 C LIG 1 -0.050 -2.827 -0.005 0.00 0.00 -0.442 C ATOM 12 C LIG 1 -0.059 -0.011 -0.740 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.635 1.247 -0.635 0.00 0.00 +0.008 A ATOM 14 S LIG 1 -1.745 1.539 -1.920 0.00 0.00 -0.091 S ATOM 15 C LIG 1 -1.473 0.002 -2.602 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -0.438 2.345 0.379 0.00 0.00 +0.223 C ATOM 17 C LIG 1 0.160 1.879 1.706 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -0.554 -0.724 -1.882 0.00 0.00 -0.233 A ATOM 19 C LIG 1 1.606 1.468 1.558 0.00 0.00 -0.022 A ATOM 20 C LIG 1 2.610 2.254 2.146 0.00 0.00 -0.004 A ATOM 21 C LIG 1 3.955 1.913 2.008 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 681 REMARK Name = DCSD000736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.010 S ATOM 9 O LIG 1 -1.197 1.240 1.940 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 -0.135 0.603 4.133 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 -1.760 -1.089 2.963 0.00 0.00 +0.182 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 682 REMARK Name = DCSD000737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 683 REMARK Name = DCSD000738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.100 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.629 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 11 C LIG 1 4.041 -2.616 -1.390 0.00 0.00 +0.086 C BRANCH 11 12 ATOM 12 C LIG 1 5.269 -3.252 -2.058 0.00 0.00 +0.388 C ATOM 13 O LIG 1 5.157 -3.580 -3.272 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 6.267 -3.376 -1.288 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 684 REMARK Name = DCSD000739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 -4.922 2.498 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.650 -5.088 3.879 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.082 -4.149 4.740 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.406 -3.045 4.221 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.298 -2.880 2.841 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.866 -3.818 1.979 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.309 -6.166 4.386 0.00 0.00 -0.475 OA BRANCH 7 8 ATOM 8 C LIG 1 4.374 -6.702 3.603 0.00 0.00 +0.205 C BRANCH 8 9 ATOM 9 C LIG 1 5.398 -7.335 4.535 0.00 0.00 +0.047 C BRANCH 9 10 ATOM 10 C LIG 1 6.578 -7.918 3.763 0.00 0.00 +0.004 C ATOM 11 C LIG 1 7.619 -8.511 4.700 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 0.633 -1.795 2.331 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 0.654 -0.606 3.109 0.00 0.00 +0.207 C BRANCH 13 14 ATOM 14 C LIG 1 0.548 0.594 2.175 0.00 0.00 +0.065 C BRANCH 14 15 ATOM 15 C LIG 1 1.681 0.653 1.159 0.00 0.00 +0.076 C BRANCH 15 16 ATOM 16 N LIG 1 2.997 0.728 1.792 0.00 0.00 -0.268 NA ATOM 17 C LIG 1 4.047 0.281 0.866 0.00 0.00 +0.105 C ATOM 18 C LIG 1 5.410 0.379 1.544 0.00 0.00 +0.160 C ATOM 19 O LIG 1 5.659 1.720 1.969 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 4.660 2.152 2.894 0.00 0.00 +0.160 C ATOM 21 C LIG 1 3.278 2.096 2.250 0.00 0.00 +0.105 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 9 ENDMDL MODEL 685 REMARK Name = DCSD000740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.536 1.351 -7.138 0.00 0.00 -0.000 A ATOM 2 C LIG 1 3.481 1.177 -6.128 0.00 0.00 -0.004 A ATOM 3 C LIG 1 3.138 1.411 -4.790 0.00 0.00 -0.023 A ATOM 4 C LIG 1 4.160 1.222 -3.703 0.00 0.00 +0.048 C ATOM 5 C LIG 1 3.887 2.180 -2.552 0.00 0.00 +0.098 C ATOM 6 N LIG 1 2.525 2.023 -2.053 0.00 0.00 -0.274 N ATOM 7 C LIG 1 1.412 2.010 -3.013 0.00 0.00 +0.117 C ATOM 8 C LIG 1 0.404 0.946 -2.567 0.00 0.00 +0.118 C ATOM 9 N LIG 1 0.066 1.046 -1.142 0.00 0.00 -0.269 N ATOM 10 C LIG 1 0.779 2.036 -0.339 0.00 0.00 +0.179 C ATOM 11 C LIG 1 -0.922 0.262 -0.538 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -1.245 0.344 0.649 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 2.254 2.101 -0.687 0.00 0.00 +0.246 C ATOM 14 O LIG 1 3.093 2.334 0.183 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 1.826 1.794 -4.457 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.889 1.974 -5.487 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.243 1.755 -6.819 0.00 0.00 -0.000 A ENDROOT BRANCH 11 18 ATOM 18 C LIG 1 -1.615 -0.729 -1.426 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -2.819 -0.070 -2.103 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.610 -1.068 -2.944 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -4.025 -2.288 -2.127 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.824 -2.950 -1.457 0.00 0.00 +0.001 C ATOM 23 C LIG 1 -2.032 -1.956 -0.613 0.00 0.00 +0.009 C ENDBRANCH 11 18 TORSDOF 1 ENDMDL MODEL 686 REMARK Name = DCSD000742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.535 2.715 0.857 0.00 0.00 +0.057 C ATOM 2 C LIG 1 -1.919 1.749 -0.161 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -2.408 0.282 0.407 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.348 -0.875 0.522 0.00 0.00 +0.010 C ATOM 5 C LIG 1 0.163 -0.480 1.045 0.00 0.00 +0.013 C ATOM 6 C LIG 1 1.312 -1.515 0.654 0.00 0.00 +0.011 C ATOM 7 C LIG 1 1.180 -2.027 -0.888 0.00 0.00 -0.047 C ATOM 8 C LIG 1 2.324 -1.772 -1.724 0.00 0.00 +0.054 C ATOM 9 C LIG 1 3.605 -1.154 -1.536 0.00 0.00 +0.156 C ATOM 10 O LIG 1 4.140 -0.502 -2.456 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 3.694 -0.714 -0.179 0.00 0.00 +0.034 C ATOM 12 C LIG 1 -0.018 -1.991 -1.382 0.00 0.00 -0.035 C ATOM 13 C LIG 1 2.676 -0.897 0.729 0.00 0.00 +0.006 C ATOM 14 C LIG 1 1.224 -2.780 1.568 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.395 0.855 0.479 0.00 0.00 -0.004 C ATOM 16 C LIG 1 -1.141 -1.505 -0.796 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -2.945 0.680 1.722 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.466 1.765 -0.034 0.00 0.00 -0.000 C ATOM 19 C LIG 1 -2.447 1.994 -1.591 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.071 2.008 1.961 0.00 0.00 +0.007 C ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 -2.878 5.038 1.966 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -2.417 4.164 0.802 0.00 0.00 +0.151 C ATOM 23 O LIG 1 -1.966 4.823 -0.121 0.00 0.00 -0.296 OA ENDBRANCH 1 22 TORSDOF 1 ENDMDL MODEL 687 REMARK Name = DCSD000744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.613 0.579 -2.311 0.00 0.00 -0.178 N ATOM 2 H LIG 1 2.515 1.571 -2.106 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.448 -0.182 -2.343 0.00 0.00 +0.261 C ATOM 4 O LIG 1 1.359 -1.392 -2.532 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 6.540 -0.772 -2.970 0.00 0.00 -0.000 A ATOM 6 C LIG 1 6.311 0.573 -2.682 0.00 0.00 -0.003 A ATOM 7 C LIG 1 5.011 1.028 -2.462 0.00 0.00 -0.006 A ATOM 8 C LIG 1 4.795 2.475 -2.156 0.00 0.00 +0.032 C ATOM 9 C LIG 1 3.939 0.137 -2.531 0.00 0.00 +0.069 A ATOM 10 C LIG 1 4.168 -1.208 -2.819 0.00 0.00 +0.016 A ATOM 11 C LIG 1 5.469 -1.663 -3.039 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 0.220 0.679 -2.052 0.00 0.00 +0.151 C ATOM 13 C LIG 1 -0.075 0.716 -0.560 0.00 0.00 +0.029 C BRANCH 12 14 ATOM 14 N LIG 1 -0.897 0.142 -2.786 0.00 0.00 -0.210 NA ATOM 15 H LIG 1 -1.778 0.467 -2.374 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -0.863 0.552 -4.189 0.00 0.00 +0.089 C BRANCH 16 17 ATOM 17 C LIG 1 -2.019 -0.033 -4.993 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -1.980 0.370 -6.460 0.00 0.00 +0.002 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 688 REMARK Name = DCSD000745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.134 -3.650 -0.040 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.003 -2.892 1.306 0.00 0.00 +0.254 C ATOM 3 O LIG 1 -1.172 -3.428 2.401 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.715 -1.545 1.176 0.00 0.00 -0.181 N ATOM 5 H LIG 1 -0.611 -0.982 2.004 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.561 -0.931 -0.118 0.00 0.00 +0.229 C ATOM 7 N LIG 1 0.156 -1.790 -1.024 0.00 0.00 -0.181 N ATOM 8 H LIG 1 0.830 -1.390 -1.655 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.060 -3.157 -1.046 0.00 0.00 +0.254 C ATOM 10 O LIG 1 0.534 -3.906 -1.821 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -5.111 -3.293 -1.723 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.924 -3.181 -0.345 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.644 -3.296 0.196 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.551 -3.523 -0.640 0.00 0.00 -0.006 A ATOM 15 C LIG 1 -2.738 -3.634 -2.018 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.018 -3.519 -2.559 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 -0.888 -5.150 0.235 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.464 -5.383 0.821 0.00 0.00 +0.001 C ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 689 REMARK Name = DCSD000746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 -4.423 2.969 0.00 0.00 +0.341 C ATOM 2 O LIG 1 -0.645 -5.098 2.107 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.914 -5.842 4.853 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.188 -4.733 4.418 0.00 0.00 +0.076 A ATOM 5 C LIG 1 0.459 -3.916 5.345 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.379 -4.207 6.707 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -0.347 -5.315 7.142 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -0.993 -6.133 6.215 0.00 0.00 +0.018 A BRANCH 7 9 ATOM 9 N LIG 1 -0.427 -5.610 8.519 0.00 0.00 -0.128 N ATOM 10 H LIG 1 0.001 -4.989 9.176 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.989 -6.380 8.821 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 0.800 -2.906 1.401 0.00 0.00 +0.226 C BRANCH 13 14 ATOM 14 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 N LIG 1 1.848 -1.259 -0.055 0.00 0.00 -0.270 NA BRANCH 15 16 ATOM 16 C LIG 1 0.664 -0.564 -0.557 0.00 0.00 +0.072 C ATOM 17 C LIG 1 0.819 -0.206 -1.996 0.00 0.00 +0.019 C ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 3.033 -0.412 -0.188 0.00 0.00 +0.072 C ATOM 19 C LIG 1 2.878 0.855 0.583 0.00 0.00 +0.019 C ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 690 REMARK Name = DCSD000747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.109 1.537 3.336 0.00 0.00 +0.057 C ATOM 2 C LIG 1 1.294 1.399 1.821 0.00 0.00 +0.003 C ATOM 3 C LIG 1 1.820 -0.155 1.671 0.00 0.00 +0.009 C ATOM 4 C LIG 1 1.154 -1.075 0.582 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.470 -0.950 0.371 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -1.028 -1.484 -1.022 0.00 0.00 +0.012 C ATOM 7 C LIG 1 -0.151 -0.979 -2.298 0.00 0.00 -0.042 C ATOM 8 C LIG 1 1.204 -0.730 -1.988 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -0.767 -0.285 -3.224 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -2.120 0.200 -3.451 0.00 0.00 +0.172 C ATOM 11 O LIG 1 -2.495 0.852 -4.409 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -2.939 -0.230 -2.339 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -2.409 -0.967 -1.305 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -1.008 -3.047 -1.040 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.746 0.478 0.576 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.736 -0.789 -0.742 0.00 0.00 -0.000 C ATOM 17 C LIG 1 1.575 -0.643 3.041 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.006 1.448 1.163 0.00 0.00 -0.000 C ATOM 19 C LIG 1 2.338 2.393 1.269 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.238 0.280 3.975 0.00 0.00 +0.007 C ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 0.311 2.739 5.495 0.00 0.00 +0.072 C ATOM 22 C LIG 1 0.670 2.748 4.011 0.00 0.00 +0.151 C ATOM 23 O LIG 1 0.541 3.854 3.511 0.00 0.00 -0.296 OA ENDBRANCH 1 22 TORSDOF 1 ENDMDL MODEL 691 REMARK Name = DCSD000748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.947 -1.798 -0.034 0.00 0.00 +0.241 A ATOM 2 N LIG 1 0.849 -2.534 -0.270 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 0.793 -3.021 -1.520 0.00 0.00 +0.195 A ATOM 4 N LIG 1 1.700 -2.837 -2.493 0.00 0.00 -0.187 NA ATOM 5 C LIG 1 2.743 -2.080 -2.113 0.00 0.00 +0.241 A ATOM 6 N LIG 1 2.934 -1.528 -0.904 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.072 -1.270 1.218 0.00 0.00 -0.205 N ATOM 8 H LIG 1 1.383 -1.423 1.920 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 3.235 -0.439 1.615 0.00 0.00 +0.096 C ATOM 10 C LIG 1 2.848 0.405 2.821 0.00 0.00 +0.023 C ATOM 11 C LIG 1 4.417 -1.348 1.919 0.00 0.00 +0.023 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 S LIG 1 -0.628 -4.013 -1.929 0.00 0.00 -0.075 S ATOM 13 C LIG 1 -1.306 -3.027 -3.283 0.00 0.00 +0.077 C ENDBRANCH 3 12 BRANCH 5 14 ATOM 14 N LIG 1 3.739 -1.841 -3.084 0.00 0.00 -0.205 N ATOM 15 H LIG 1 3.599 -2.252 -3.987 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 4.903 -1.054 -2.823 0.00 0.00 +0.096 C ATOM 17 C LIG 1 5.981 -1.417 -3.835 0.00 0.00 +0.023 C ATOM 18 C LIG 1 4.534 0.421 -2.898 0.00 0.00 +0.023 C ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 692 REMARK Name = DCSD000749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.472 4.155 4.936 0.00 0.00 +0.069 A ATOM 2 C LIG 1 0.584 3.247 5.011 0.00 0.00 +0.141 A ATOM 3 C LIG 1 1.712 3.551 5.773 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.784 4.763 6.460 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.728 5.670 6.385 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.401 5.367 5.623 0.00 0.00 +0.006 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.659 3.857 4.146 0.00 0.00 +0.176 C ATOM 8 O LIG 1 -1.584 3.139 3.130 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 -3.024 4.433 4.566 0.00 0.00 +0.074 C BRANCH 9 10 ATOM 10 C LIG 1 -4.206 3.557 4.147 0.00 0.00 +0.035 C BRANCH 10 14 ATOM 11 C LIG 1 -7.958 5.273 5.344 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -7.415 5.585 4.098 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.196 5.028 3.710 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -5.522 4.158 4.567 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -6.066 3.846 5.813 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -7.284 4.404 6.202 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 O LIG 1 0.531 2.052 4.345 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 0.614 0.872 5.140 0.00 0.00 +0.239 C BRANCH 18 19 ATOM 19 C LIG 1 0.521 -0.345 4.226 0.00 0.00 +0.213 C BRANCH 19 20 ATOM 20 O LIG 1 1.615 -0.310 3.309 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 1.564 -1.127 2.791 0.00 0.00 +0.000 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -0.796 -0.420 3.453 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 N LIG 1 -1.927 -0.488 4.348 0.00 0.00 -0.215 NA ATOM 24 H LIG 1 -1.841 -1.308 4.955 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.185 -0.582 3.611 0.00 0.00 +0.089 C BRANCH 25 26 ATOM 26 C LIG 1 -4.397 -0.627 4.535 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -5.711 -0.747 3.776 0.00 0.00 +0.002 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 12 ENDMDL MODEL 693 REMARK Name = DCSD000750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.496 -2.660 2.668 0.00 0.00 +0.164 C BRANCH 2 3 ATOM 3 C LIG 1 -1.080 -3.675 3.743 0.00 0.00 +0.369 C ATOM 4 O LIG 1 -1.066 -3.264 4.936 0.00 0.00 -0.245 OA ATOM 5 O LIG 1 -0.801 -4.822 3.288 0.00 0.00 -0.245 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 O LIG 1 -2.619 -0.563 2.224 0.00 0.00 -0.446 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.965 -0.694 2.432 0.00 0.00 +0.317 C ATOM 8 O LIG 1 -4.490 -1.330 3.335 0.00 0.00 -0.250 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.705 0.076 1.364 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -6.212 -0.037 1.518 0.00 0.00 +0.012 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.154 C BRANCH 11 12 ATOM 12 N LIG 1 -0.782 0.746 4.334 0.00 0.00 +0.313 N ATOM 13 C LIG 1 -1.196 0.183 5.686 0.00 0.00 +0.171 C ATOM 14 C LIG 1 -1.895 1.629 3.790 0.00 0.00 +0.171 C ATOM 15 C LIG 1 0.487 1.571 4.495 0.00 0.00 +0.171 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 694 REMARK Name = DCSD000751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.473 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.926 -5.519 -2.684 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.094 -5.682 -1.308 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.973 -4.855 -0.591 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.692 -3.848 -1.278 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.572 -3.021 -0.560 0.00 0.00 +0.139 A ATOM 7 C LIG 1 3.739 -3.184 0.815 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.032 -4.173 1.491 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.511 -3.699 -2.663 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.154 -5.004 0.794 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.634 -4.529 -3.360 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 4.069 -0.702 -0.733 0.00 0.00 +0.239 C BRANCH 12 13 ATOM 13 C LIG 1 4.314 0.255 -1.896 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 O LIG 1 3.393 -0.056 -2.941 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 3.530 0.609 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 5.743 0.194 -2.436 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 N LIG 1 6.706 0.531 -1.412 0.00 0.00 -0.217 NA ATOM 18 H LIG 1 6.517 1.471 -1.054 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 8.071 0.495 -1.932 0.00 0.00 +0.073 C ATOM 20 C LIG 1 8.964 1.333 -1.029 0.00 0.00 +0.019 C ATOM 21 C LIG 1 8.539 -0.952 -2.002 0.00 0.00 +0.019 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 695 REMARK Name = DCSD000752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.052 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.238 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.273 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.238 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.052 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.968 -2.188 -0.062 0.00 0.00 -0.283 OA ATOM 8 H LIG 1 3.844 -2.089 -1.019 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.280 OA ATOM 10 H LIG 1 3.717 -2.167 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.745 -1.093 4.037 0.00 0.00 -0.283 OA ATOM 12 H LIG 1 0.935 -0.657 4.345 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.275 0.155 -0.190 0.00 0.00 +0.341 C ATOM 14 O LIG 1 -1.452 0.208 0.193 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 0.168 0.674 -1.375 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.808 1.312 -2.207 0.00 0.00 +0.209 C BRANCH 16 17 ATOM 17 C LIG 1 -0.123 1.819 -3.467 0.00 0.00 +0.048 C ATOM 18 C LIG 1 -1.098 2.524 -4.394 0.00 0.00 +0.004 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 7 ENDMDL MODEL 696 REMARK Name = DCSD000753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.027 -0.339 1.124 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.736 -2.350 0.766 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.657 -1.777 1.440 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 1.948 0.234 1.797 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 5.133 -1.667 -0.281 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.755 -3.494 -0.524 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 4.788 -4.191 -1.230 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 C LIG 1 4.274 -5.568 -1.620 0.00 0.00 +0.048 C ATOM 12 C LIG 1 5.325 -6.373 -2.363 0.00 0.00 +0.004 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.074 2.612 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 -0.064 0.970 2.909 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 697 REMARK Name = DCSD000754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.321 0.876 1.060 0.00 0.00 +0.124 C ATOM 8 S LIG 1 2.687 2.331 1.805 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 2.878 0.537 -0.153 0.00 0.00 -0.120 N ATOM 10 H LIG 1 3.540 1.152 -0.614 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.664 -0.334 -0.628 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.046 C BRANCH 12 13 ATOM 13 C LIG 1 0.387 -1.290 5.898 0.00 0.00 +0.006 C ATOM 14 C LIG 1 0.614 -1.933 7.257 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 698 REMARK Name = DCSD000755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 1.606 -2.330 0.00 0.00 +0.180 A ATOM 2 N LIG 1 -0.813 0.411 -2.007 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -0.470 0.031 -0.824 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -1.070 -1.071 -0.017 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -2.006 -1.762 -0.358 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -0.426 -1.320 1.380 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -0.914 -2.327 2.305 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.737 -0.338 1.740 0.00 0.00 +0.335 A ATOM 9 O LIG 1 1.269 -0.451 2.833 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 1.266 0.811 0.758 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.381 1.630 1.264 0.00 0.00 +0.137 C ATOM 12 C LIG 1 0.678 0.922 -0.388 0.00 0.00 +0.170 A ATOM 13 N LIG 1 0.999 1.850 -1.364 0.00 0.00 -0.206 NA ENDROOT BRANCH 2 14 ATOM 14 C LIG 1 -1.803 0.008 -2.991 0.00 0.00 +0.141 C BRANCH 14 15 ATOM 15 C LIG 1 -3.089 0.800 -2.791 0.00 0.00 +0.175 C ATOM 16 C LIG 1 -4.310 0.120 -3.396 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 17 O LIG 1 -2.926 2.093 -3.368 0.00 0.00 -0.221 OA ATOM 18 H LIG 1 -3.734 2.590 -3.165 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 699 REMARK Name = DCSD000756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 9 O LIG 1 -1.186 1.243 1.935 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -0.148 0.599 4.139 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.649 -1.097 2.908 0.00 0.00 +0.039 NA ATOM 12 H LIG 1 -2.493 -1.090 2.324 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.786 -1.530 3.830 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 700 REMARK Name = DCSD000757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.202 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.185 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.447 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.214 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.232 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -9.312 -3.147 7.026 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 O LIG 1 0.197 0.062 -0.184 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 0.577 0.943 -0.040 0.00 0.00 +0.000 HD ENDBRANCH 8 20 BRANCH 7 22 ATOM 22 O LIG 1 -1.165 -2.348 -0.207 0.00 0.00 -0.444 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.912 -2.283 -1.421 0.00 0.00 +0.322 C ATOM 24 O LIG 1 -1.242 -1.439 -2.356 0.00 0.00 -0.316 OA ATOM 25 C LIG 1 0.089 -1.878 -2.634 0.00 0.00 +0.185 C ATOM 26 C LIG 1 0.066 -3.267 -3.279 0.00 0.00 +0.214 C ATOM 27 C LIG 1 -0.687 -4.262 -2.394 0.00 0.00 +0.221 C ATOM 28 C LIG 1 -2.043 -3.704 -1.967 0.00 0.00 +0.254 C BRANCH 26 29 ATOM 29 O LIG 1 1.393 -3.753 -3.462 0.00 0.00 -0.218 OA ATOM 30 H LIG 1 1.789 -3.815 -2.579 0.00 0.00 +0.000 HD ENDBRANCH 26 29 BRANCH 27 31 ATOM 31 O LIG 1 -0.887 -5.467 -3.136 0.00 0.00 -0.217 OA ATOM 32 H LIG 1 -1.407 -5.223 -3.917 0.00 0.00 +0.000 HD ENDBRANCH 27 31 BRANCH 28 33 ATOM 33 O LIG 1 -2.580 -4.555 -0.955 0.00 0.00 -0.213 OA ATOM 34 H LIG 1 -3.437 -4.178 -0.705 0.00 0.00 +0.000 HD ENDBRANCH 28 33 BRANCH 25 35 ATOM 35 C LIG 1 0.727 -0.831 -3.543 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 O LIG 1 -0.016 -0.767 -4.747 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 0.408 -0.096 -5.308 0.00 0.00 +0.000 HD ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 10 ENDMDL MODEL 701 REMARK Name = DCSD000758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.981 -0.303 -0.237 0.00 0.00 +0.345 C ATOM 2 O LIG 1 0.734 0.935 0.286 0.00 0.00 -0.376 OA ATOM 3 C LIG 1 -0.559 0.998 0.699 0.00 0.00 +0.428 C ATOM 4 O LIG 1 -1.075 1.978 1.215 0.00 0.00 -0.224 OA ATOM 5 N LIG 1 -1.147 -0.209 0.438 0.00 0.00 -0.159 N ATOM 6 H LIG 1 -2.108 -0.423 0.685 0.00 0.00 +0.000 HD ATOM 7 O LIG 1 2.057 -0.656 -0.696 0.00 0.00 -0.248 OA ATOM 8 C LIG 1 -0.261 -1.154 -0.167 0.00 0.00 +0.197 C ATOM 9 C LIG 1 -0.730 -1.588 -1.539 0.00 0.00 +0.036 C ENDROOT TORSDOF 0 ENDMDL MODEL 702 REMARK Name = DCSD000759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.458 -1.516 -1.658 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.111 -1.314 -1.932 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -0.286 -0.554 -0.957 0.00 0.00 +0.186 A ATOM 4 N LIG 1 -1.480 0.018 -0.609 0.00 0.00 -0.196 N ATOM 5 H LIG 1 -2.304 -0.129 -1.183 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.560 0.796 0.528 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -3.098 1.463 0.872 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.570 1.053 1.341 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.652 0.478 1.001 0.00 0.00 +0.161 A ATOM 10 CL LIG 1 1.965 0.820 2.080 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 0.863 -0.296 -0.075 0.00 0.00 +0.147 A ATOM 12 N LIG 1 1.943 -0.947 -0.591 0.00 0.00 -0.218 NA ENDROOT TORSDOF 0 ENDMDL MODEL 703 REMARK Name = DCSD000760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.049 A ATOM 2 C LIG 1 4.822 -3.217 0.466 0.00 0.00 +0.174 A ATOM 3 N LIG 1 5.870 -3.788 -0.164 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 6.112 -3.318 -1.403 0.00 0.00 +0.258 A ATOM 5 N LIG 1 5.426 -2.360 -2.054 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 4.391 -1.833 -1.366 0.00 0.00 +0.065 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.647 -2.184 0.483 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.117 -0.504 1.407 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.039 0.069 2.081 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.764 -0.484 1.956 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -0.566 0.222 2.788 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.568 -1.610 1.157 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 N LIG 1 4.520 -3.672 1.774 0.00 0.00 -0.107 N ATOM 15 H LIG 1 5.113 -4.354 2.194 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.780 -3.233 2.277 0.00 0.00 +0.000 HD ENDBRANCH 2 14 BRANCH 4 17 ATOM 17 N LIG 1 7.201 -3.893 -2.093 0.00 0.00 -0.086 N ATOM 18 H LIG 1 7.708 -4.640 -1.666 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 7.387 -3.607 -3.033 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 6 20 ATOM 20 C LIG 1 3.625 -0.768 -2.082 0.00 0.00 +0.046 C ATOM 21 C LIG 1 4.359 0.569 -2.084 0.00 0.00 +0.007 C ENDBRANCH 6 20 TORSDOF 4 ENDMDL MODEL 704 REMARK Name = DCSD000761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.187 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.155 A ATOM 4 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.116 A ATOM 5 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.243 A ATOM 6 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.080 A ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.269 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.873 -5.409 4.447 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -2.833 -6.201 5.077 0.00 0.00 +0.234 A ATOM 16 C LIG 1 -3.140 -5.989 6.420 0.00 0.00 +0.234 A ATOM 17 C LIG 1 -2.486 -4.984 7.135 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 -3.464 -7.179 4.369 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 -3.138 -7.197 3.456 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 -4.076 -6.755 7.047 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 -4.169 -6.480 7.973 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 3.620 -0.872 2.551 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 3.877 -1.397 3.325 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.105 0.136 -0.215 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 0.578 0.679 -0.638 0.00 0.00 +0.000 HD ENDBRANCH 9 24 BRANCH 11 26 ATOM 26 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.280 OA ATOM 27 H LIG 1 2.482 -4.046 6.118 0.00 0.00 +0.000 HD ENDBRANCH 11 26 TORSDOF 6 ENDMDL MODEL 705 REMARK Name = DCSD000762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.272 C ATOM 2 O LIG 1 4.998 -2.664 2.164 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.779 -2.367 4.122 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.891 -2.015 4.470 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 0.548 -1.640 1.363 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.607 -2.224 2.058 0.00 0.00 +0.008 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.094 A ATOM 8 C LIG 1 3.090 -0.496 1.251 0.00 0.00 +0.200 A ATOM 9 C LIG 1 2.031 0.088 0.556 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.760 -0.484 0.612 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 4.324 0.079 1.185 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.295 0.871 0.625 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 4.664 -2.885 5.101 0.00 0.00 +0.074 A ATOM 14 C LIG 1 4.292 -2.889 6.445 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.163 -3.398 7.408 0.00 0.00 +0.043 A ATOM 16 C LIG 1 6.406 -3.904 7.027 0.00 0.00 +0.196 A ATOM 17 C LIG 1 6.778 -3.900 5.682 0.00 0.00 +0.043 A ATOM 18 C LIG 1 5.907 -3.391 4.719 0.00 0.00 +0.020 A BRANCH 16 19 ATOM 19 O LIG 1 7.256 -4.401 7.966 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 8.074 -4.713 7.548 0.00 0.00 +0.000 HD ENDBRANCH 16 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 706 REMARK Name = DCSD000763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 -0.778 -0.364 0.00 0.00 +0.197 A ATOM 2 N LIG 1 0.260 -2.084 -0.442 0.00 0.00 -0.221 N ATOM 3 H LIG 1 -0.645 -2.450 -0.179 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.313 -2.802 -0.937 0.00 0.00 +0.146 A ATOM 5 N LIG 1 2.354 -2.037 -1.181 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.219 -4.259 -1.146 0.00 0.00 +0.074 C ATOM 7 C LIG 1 1.950 -0.774 -0.826 0.00 0.00 +0.397 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 2.829 0.308 -0.960 0.00 0.00 +0.103 N ATOM 9 O LIG 1 3.996 0.116 -1.408 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 2.451 1.468 -0.631 0.00 0.00 -0.575 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 707 REMARK Name = DCSD000764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* LIG 1 -0.464 -1.128 -0.578 0.00 0.00 +0.256 C ATOM 2 O4* LIG 1 0.096 -1.268 0.746 0.00 0.00 -0.330 OA ATOM 3 C4* LIG 1 0.458 0.035 1.230 0.00 0.00 +0.183 C ATOM 4 C3* LIG 1 0.552 0.925 0.004 0.00 0.00 +0.216 C ATOM 5 C2* LIG 1 -0.568 0.371 -0.852 0.00 0.00 +0.235 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -2.306 -2.459 -1.791 0.00 0.00 +0.199 A ATOM 7 N LIG 1 -1.794 -1.837 -0.675 0.00 0.00 -0.202 N ATOM 8 N LIG 1 -2.742 -1.972 0.397 0.00 0.00 -0.141 N ATOM 9 H LIG 1 -2.622 -1.609 1.334 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -3.763 -2.682 -0.190 0.00 0.00 +0.240 A ATOM 11 N LIG 1 -3.506 -2.985 -1.530 0.00 0.00 -0.199 NA BRANCH 10 12 ATOM 12 C LIG 1 -4.967 -3.088 0.455 0.00 0.00 +0.322 C ATOM 13 O LIG 1 -5.220 -2.809 1.656 0.00 0.00 -0.263 OA ATOM 14 N LIG 1 -5.918 -3.813 -0.284 0.00 0.00 -0.081 N ATOM 15 H LIG 1 -6.795 -4.130 0.118 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -5.721 -4.028 -1.255 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O3* LIG 1 0.339 2.282 0.340 0.00 0.00 -0.217 OA ATOM 18 H3* LIG 1 -0.498 2.328 0.833 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 5 19 ATOM 19 O2* LIG 1 -0.378 0.672 -2.224 0.00 0.00 -0.215 OA ATOM 20 H2* LIG 1 0.466 0.269 -2.490 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 21 ATOM 21 C5* LIG 1 1.758 -0.052 2.010 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 O5* LIG 1 1.561 -0.893 3.135 0.00 0.00 -0.218 OA ATOM 23 H5* LIG 1 2.407 -0.929 3.612 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 6 ENDMDL MODEL 708 REMARK Name = DCSD000766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.801 3.869 3.976 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -5.100 3.137 2.999 0.00 0.00 +0.199 A ATOM 3 C LIG 1 -4.356 2.004 3.340 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -4.280 1.583 4.667 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -3.580 0.431 5.099 0.00 0.00 -0.172 N ATOM 6 H LIG 1 -3.568 0.257 6.102 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.910 -0.487 4.304 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -2.713 -0.538 3.098 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -2.320 -1.613 5.093 0.00 0.00 +0.034 C ATOM 10 C LIG 1 -0.833 -1.769 4.953 0.00 0.00 +0.036 C ATOM 11 C LIG 1 -3.058 -2.444 5.852 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.487 -2.449 6.089 0.00 0.00 -0.005 C ATOM 13 C LIG 1 -5.442 -2.357 5.150 0.00 0.00 -0.024 C ATOM 14 C LIG 1 -6.947 -2.398 5.375 0.00 0.00 +0.052 C ATOM 15 C LIG 1 -7.667 -3.480 4.556 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -7.556 -0.981 5.172 0.00 0.00 +0.158 C ATOM 17 C LIG 1 -9.107 -0.929 5.131 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -9.778 -1.692 6.280 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -9.682 0.516 4.962 0.00 0.00 +0.158 C ATOM 20 C LIG 1 -9.864 1.084 3.524 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -8.576 1.054 2.692 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -10.432 2.552 3.477 0.00 0.00 +0.174 C ATOM 23 C LIG 1 -11.384 2.797 2.267 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -12.712 2.027 2.434 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -11.693 4.309 2.068 0.00 0.00 +0.144 C ATOM 26 C LIG 1 -10.492 5.118 1.667 0.00 0.00 +0.043 C ATOM 27 C LIG 1 -9.955 6.080 2.425 0.00 0.00 +0.174 C ATOM 28 O LIG 1 -8.924 6.867 1.996 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 -7.777 6.871 2.847 0.00 0.00 +0.326 C ATOM 30 O LIG 1 -8.017 6.756 4.270 0.00 0.00 -0.443 OA ATOM 31 C LIG 1 -7.278 5.680 4.695 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -7.217 5.277 6.012 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -7.970 6.017 7.066 0.00 0.00 +0.038 C ATOM 34 C LIG 1 -6.435 4.162 6.324 0.00 0.00 +0.198 A ATOM 35 C LIG 1 -7.026 8.176 2.601 0.00 0.00 +0.100 C ATOM 36 C LIG 1 -6.895 5.693 2.483 0.00 0.00 +0.252 C ATOM 37 O LIG 1 -6.567 5.418 1.345 0.00 0.00 -0.284 OA ATOM 38 C LIG 1 -4.954 2.324 5.650 0.00 0.00 +0.214 A ATOM 39 C LIG 1 -6.587 4.995 3.712 0.00 0.00 +0.079 A ATOM 40 C LIG 1 -5.727 3.452 5.325 0.00 0.00 +0.082 A ENDROOT BRANCH 2 41 ATOM 41 O LIG 1 -5.111 3.501 1.683 0.00 0.00 -0.286 OA ATOM 42 H LIG 1 -5.651 4.297 1.564 0.00 0.00 +0.000 HD ENDBRANCH 2 41 BRANCH 3 43 ATOM 43 C LIG 1 -3.666 1.436 2.192 0.00 0.00 +0.122 C ATOM 44 N LIG 1 -4.298 0.942 1.164 0.00 0.00 -0.180 NA BRANCH 44 45 ATOM 45 N LIG 1 -3.489 0.460 0.193 0.00 0.00 -0.230 N ATOM 46 C LIG 1 -2.927 1.394 -0.759 0.00 0.00 +0.128 C ATOM 47 C LIG 1 -1.632 0.850 -1.363 0.00 0.00 +0.096 C ATOM 48 N LIG 1 -1.830 -0.513 -1.884 0.00 0.00 -0.269 NA ATOM 49 C LIG 1 -0.599 -1.008 -2.502 0.00 0.00 +0.090 C ATOM 50 C LIG 1 -2.265 -1.418 -0.807 0.00 0.00 +0.096 C ATOM 51 C LIG 1 -3.576 -0.937 -0.184 0.00 0.00 +0.128 C ENDBRANCH 44 45 ENDBRANCH 3 43 BRANCH 16 52 ATOM 52 O LIG 1 -7.049 -0.474 3.933 0.00 0.00 -0.223 OA ATOM 53 H LIG 1 -7.338 -1.095 3.249 0.00 0.00 +0.000 HD ENDBRANCH 16 52 BRANCH 19 54 ATOM 54 O LIG 1 -8.708 1.345 5.635 0.00 0.00 -0.223 OA ATOM 55 H LIG 1 -8.692 1.032 6.547 0.00 0.00 +0.000 HD ENDBRANCH 19 54 BRANCH 25 56 ATOM 56 O LIG 1 -12.646 4.485 1.016 0.00 0.00 -0.349 OA ATOM 57 C LIG 1 -13.331 5.720 1.146 0.00 0.00 +0.174 C ENDBRANCH 25 56 BRANCH 34 58 ATOM 58 O LIG 1 -6.397 3.787 7.641 0.00 0.00 -0.287 OA ATOM 59 H LIG 1 -6.939 4.389 8.169 0.00 0.00 +0.000 HD ENDBRANCH 34 58 BRANCH 38 60 ATOM 60 O LIG 1 -4.839 1.891 6.947 0.00 0.00 -0.285 OA ATOM 61 H LIG 1 -4.273 1.108 6.980 0.00 0.00 +0.000 HD ENDBRANCH 38 60 BRANCH 22 62 ATOM 62 O LIG 1 -11.114 2.935 4.667 0.00 0.00 -0.452 OA BRANCH 62 63 ATOM 63 C LIG 1 -10.567 3.983 5.353 0.00 0.00 +0.317 C ATOM 64 O LIG 1 -9.562 4.606 5.037 0.00 0.00 -0.250 OA ATOM 65 C LIG 1 -11.385 4.273 6.574 0.00 0.00 +0.121 C ENDBRANCH 62 63 ENDBRANCH 22 62 TORSDOF 10 ENDMDL MODEL 709 REMARK Name = DCSD000767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.304 2.095 -0.976 0.00 0.00 +0.031 A ATOM 2 C LIG 1 1.412 1.302 -0.497 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.235 0.535 -1.148 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 3.145 0.170 -0.186 0.00 0.00 +0.147 A ATOM 5 N LIG 1 2.912 0.672 0.978 0.00 0.00 -0.288 N ATOM 6 C LIG 1 3.824 0.421 2.011 0.00 0.00 +0.081 A ATOM 7 C LIG 1 4.896 -0.367 1.803 0.00 0.00 +0.015 A ATOM 8 C LIG 1 5.122 -0.967 0.488 0.00 0.00 -0.017 A ATOM 9 C LIG 1 6.323 -1.847 0.338 0.00 0.00 +0.031 C ATOM 10 C LIG 1 4.273 -0.709 -0.526 0.00 0.00 +0.033 A ATOM 11 C LIG 1 1.825 1.353 0.943 0.00 0.00 +0.102 A ATOM 12 C LIG 1 0.982 2.062 1.935 0.00 0.00 +0.130 A ATOM 13 N LIG 1 1.184 1.711 3.257 0.00 0.00 -0.171 N ATOM 14 H LIG 1 1.821 0.932 3.389 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.672 2.233 4.434 0.00 0.00 +0.265 C ATOM 16 O LIG 1 0.160 3.335 4.603 0.00 0.00 -0.268 OA ATOM 17 C LIG 1 0.866 1.312 5.606 0.00 0.00 +0.034 C ATOM 18 C LIG 1 1.536 1.931 6.796 0.00 0.00 +0.036 C ATOM 19 C LIG 1 0.462 0.026 5.589 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.241 -0.645 4.513 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -0.266 -1.978 4.354 0.00 0.00 -0.024 C ATOM 22 C LIG 1 -0.858 -2.708 3.155 0.00 0.00 +0.052 C ATOM 23 C LIG 1 -2.153 -2.066 2.651 0.00 0.00 +0.007 C ATOM 24 C LIG 1 0.256 -2.878 2.082 0.00 0.00 +0.158 C ATOM 25 C LIG 1 -0.090 -3.763 0.841 0.00 0.00 +0.061 C ATOM 26 C LIG 1 1.242 -4.384 0.360 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -0.830 -2.989 -0.296 0.00 0.00 +0.158 C ATOM 28 C LIG 1 -1.823 -3.836 -1.148 0.00 0.00 +0.071 C ATOM 29 C LIG 1 -1.149 -5.032 -1.839 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -2.575 -2.959 -2.204 0.00 0.00 +0.174 C ATOM 31 C LIG 1 -3.502 -1.846 -1.627 0.00 0.00 +0.072 C ATOM 32 C LIG 1 -4.677 -2.440 -0.831 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.022 -0.906 -2.756 0.00 0.00 +0.144 C ATOM 34 C LIG 1 -2.922 -0.038 -3.307 0.00 0.00 +0.043 C ATOM 35 C LIG 1 -2.505 -0.055 -4.581 0.00 0.00 +0.174 C ATOM 36 O LIG 1 -1.538 0.676 -5.208 0.00 0.00 -0.440 OA ATOM 37 C LIG 1 -0.802 1.701 -4.551 0.00 0.00 +0.326 C ATOM 38 O LIG 1 -1.607 2.763 -3.988 0.00 0.00 -0.443 OA ATOM 39 C LIG 1 -1.164 2.936 -2.699 0.00 0.00 +0.145 A ATOM 40 C LIG 1 -1.720 3.856 -1.835 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -2.785 4.788 -2.307 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -1.288 3.859 -0.505 0.00 0.00 +0.198 A ATOM 43 C LIG 1 0.089 2.338 -5.622 0.00 0.00 +0.100 C ATOM 44 C LIG 1 0.090 1.215 -3.421 0.00 0.00 +0.251 C ATOM 45 O LIG 1 0.833 0.254 -3.456 0.00 0.00 -0.284 OA ATOM 46 C LIG 1 0.006 2.853 1.422 0.00 0.00 +0.215 A ATOM 47 C LIG 1 -0.293 2.963 -0.041 0.00 0.00 +0.081 A ATOM 48 C LIG 1 -0.163 2.076 -2.281 0.00 0.00 +0.077 A ENDROOT BRANCH 24 49 ATOM 49 O LIG 1 0.668 -1.583 1.640 0.00 0.00 -0.223 OA ATOM 50 H LIG 1 1.358 -1.729 0.976 0.00 0.00 +0.000 HD ENDBRANCH 24 49 BRANCH 27 51 ATOM 51 O LIG 1 0.131 -2.350 -1.138 0.00 0.00 -0.223 OA ATOM 52 H LIG 1 -0.373 -1.887 -1.823 0.00 0.00 +0.000 HD ENDBRANCH 27 51 BRANCH 33 53 ATOM 53 O LIG 1 -4.508 -1.670 -3.861 0.00 0.00 -0.349 OA ATOM 54 C LIG 1 -5.399 -0.908 -4.660 0.00 0.00 +0.174 C ENDBRANCH 33 53 BRANCH 42 55 ATOM 55 O LIG 1 -1.861 4.794 0.316 0.00 0.00 -0.287 OA ATOM 56 H LIG 1 -2.513 5.309 -0.179 0.00 0.00 +0.000 HD ENDBRANCH 42 55 BRANCH 46 57 ATOM 57 O LIG 1 -0.956 3.455 2.209 0.00 0.00 -0.285 OA ATOM 58 H LIG 1 -0.723 3.361 3.138 0.00 0.00 +0.000 HD ENDBRANCH 46 57 BRANCH 30 59 ATOM 59 O LIG 1 -3.395 -3.793 -3.033 0.00 0.00 -0.452 OA BRANCH 59 60 ATOM 60 C LIG 1 -3.064 -3.807 -4.354 0.00 0.00 +0.317 C ATOM 61 O LIG 1 -2.152 -3.186 -4.883 0.00 0.00 -0.250 OA ATOM 62 C LIG 1 -4.000 -4.715 -5.093 0.00 0.00 +0.121 C ENDBRANCH 59 60 ENDBRANCH 30 59 TORSDOF 7 ENDMDL MODEL 710 REMARK Name = DCSD000768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.249 -0.407 -0.235 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -0.514 -1.140 0.858 0.00 0.00 -0.003 C ATOM 3 C LIG 1 0.905 -0.807 1.252 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.816 0.682 1.491 0.00 0.00 -0.008 C ATOM 5 C LIG 1 0.247 1.655 0.486 0.00 0.00 +0.012 C ATOM 6 C LIG 1 1.035 1.307 -0.755 0.00 0.00 -0.008 C ATOM 7 C LIG 1 1.154 -0.096 -1.300 0.00 0.00 +0.012 C ATOM 8 C LIG 1 1.613 -0.859 -0.081 0.00 0.00 -0.008 C ATOM 9 C LIG 1 -1.095 1.034 0.182 0.00 0.00 -0.003 C ATOM 10 C LIG 1 -0.294 -0.513 -1.396 0.00 0.00 -0.003 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.336 -1.984 0.266 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -2.626 -0.845 -0.492 0.00 0.00 +0.092 C ATOM 13 N LIG 1 -3.390 -0.151 -1.525 0.00 0.00 -0.133 NA ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 711 REMARK Name = DCSD000769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.306 3.909 -3.668 0.00 0.00 +0.113 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -0.862 2.521 -3.793 0.00 0.00 -0.128 S BRANCH 2 3 ATOM 3 C LIG 1 -1.125 2.563 -5.580 0.00 0.00 +0.122 C BRANCH 3 7 ATOM 4 C LIG 1 -3.266 5.400 -6.690 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -4.117 4.440 -6.193 0.00 0.00 +0.139 A ATOM 6 O LIG 1 -3.417 3.359 -5.760 0.00 0.00 -0.460 OA ATOM 7 C LIG 1 -2.104 3.631 -5.984 0.00 0.00 +0.133 A ATOM 8 C LIG 1 -1.959 4.874 -6.555 0.00 0.00 +0.037 A BRANCH 5 9 ATOM 9 C LIG 1 -5.578 4.369 -6.048 0.00 0.00 +0.138 C BRANCH 9 10 ATOM 10 N LIG 1 -6.081 5.175 -4.953 0.00 0.00 -0.264 NA ATOM 11 C LIG 1 -7.496 5.507 -5.155 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -5.907 4.484 -3.671 0.00 0.00 +0.090 C ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 0.430 4.431 -2.243 0.00 0.00 +0.263 C BRANCH 13 14 ATOM 14 N LIG 1 -0.815 4.940 -1.717 0.00 0.00 -0.027 N ATOM 15 H LIG 1 -1.608 4.894 -2.345 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -1.023 5.481 -0.446 0.00 0.00 +0.424 C ATOM 17 C LIG 1 -2.230 5.933 -0.043 0.00 0.00 +0.448 C BRANCH 16 18 ATOM 18 N LIG 1 0.048 5.562 0.451 0.00 0.00 -0.023 N ATOM 19 H LIG 1 0.931 5.208 0.097 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 0.053 6.076 1.799 0.00 0.00 +0.306 C ENDBRANCH 16 18 BRANCH 17 21 ATOM 21 N LIG 1 -3.349 5.874 -0.914 0.00 0.00 +0.096 N ATOM 22 O LIG 1 -4.328 5.211 -0.540 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -3.269 6.490 -1.987 0.00 0.00 -0.576 OA ENDBRANCH 17 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 10 ENDMDL MODEL 712 REMARK Name = DCSD000770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.087 5.096 -3.704 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.762 5.319 -4.451 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.570 4.831 -3.624 0.00 0.00 +0.072 C ATOM 4 N LIG 1 0.723 3.417 -3.256 0.00 0.00 -0.272 NA ATOM 5 C LIG 1 1.944 3.204 -2.468 0.00 0.00 +0.072 C ATOM 6 C LIG 1 3.189 3.630 -3.251 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.423 7.471 -3.137 0.00 0.00 +0.007 A ATOM 8 C LIG 1 5.216 6.556 -4.180 0.00 0.00 +0.054 A ATOM 9 C LIG 1 4.290 5.545 -4.502 0.00 0.00 +0.100 A ATOM 10 N LIG 1 4.568 4.953 -5.668 0.00 0.00 -0.081 NA ATOM 11 O LIG 1 5.712 5.587 -6.137 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 6.097 6.543 -5.247 0.00 0.00 +0.179 A ATOM 13 C LIG 1 7.196 7.388 -5.367 0.00 0.00 +0.070 A ATOM 14 C LIG 1 7.390 8.295 -4.321 0.00 0.00 +0.143 A ATOM 15 F LIG 1 8.428 9.142 -4.370 0.00 0.00 -0.204 F ATOM 16 C LIG 1 6.521 8.338 -3.226 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 -0.450 2.952 -2.516 0.00 0.00 +0.077 C BRANCH 17 18 ATOM 18 C LIG 1 -0.618 1.439 -2.585 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 -1.851 0.950 -1.835 0.00 0.00 +0.049 C ATOM 20 C LIG 1 -3.074 1.489 -2.511 0.00 0.00 +0.259 C ATOM 21 O LIG 1 -3.494 1.151 -3.607 0.00 0.00 -0.267 OA ATOM 22 N LIG 1 -3.862 2.646 -1.770 0.00 0.00 -0.284 N ATOM 23 C LIG 1 -4.958 3.280 -2.544 0.00 0.00 +0.110 C ATOM 24 C LIG 1 -5.407 4.579 -1.898 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -5.546 4.402 -0.396 0.00 0.00 +0.010 C ATOM 26 C LIG 1 -4.196 4.011 0.184 0.00 0.00 +0.064 C ATOM 27 C LIG 1 -3.502 2.886 -0.553 0.00 0.00 +0.122 C ATOM 28 N LIG 1 -2.526 2.245 0.167 0.00 0.00 -0.237 NA ATOM 29 C LIG 1 -1.772 1.343 -0.378 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -0.733 0.671 0.485 0.00 0.00 +0.052 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 4 ENDMDL MODEL 713 REMARK Name = DCSD000771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.426 -3.060 1.553 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.414 -4.014 2.209 0.00 0.00 +0.002 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 714 REMARK Name = DCSD000772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.426 -3.060 1.553 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.414 -4.014 2.209 0.00 0.00 +0.002 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 715 REMARK Name = DCSD000773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.726 -3.128 5.658 0.00 0.00 -0.001 A ATOM 2 C LIG 1 5.382 -3.329 4.314 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.298 -2.492 3.680 0.00 0.00 +0.047 C ATOM 4 C LIG 1 4.279 -2.572 2.133 0.00 0.00 +0.085 C ATOM 5 N LIG 1 4.357 -4.007 1.764 0.00 0.00 -0.266 NA ATOM 6 C LIG 1 4.096 -4.210 0.337 0.00 0.00 +0.077 C ATOM 7 C LIG 1 2.646 -3.839 0.033 0.00 0.00 +0.043 C ATOM 8 C LIG 1 2.303 -2.459 0.527 0.00 0.00 -0.020 A ATOM 9 C LIG 1 1.193 -1.792 -0.012 0.00 0.00 +0.036 A ATOM 10 C LIG 1 0.857 -0.513 0.426 0.00 0.00 +0.172 A ATOM 11 C LIG 1 1.628 0.108 1.403 0.00 0.00 +0.172 A ATOM 12 C LIG 1 2.726 -0.555 1.954 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.672 -4.561 2.129 0.00 0.00 +0.102 C ATOM 14 C LIG 1 3.065 -1.856 1.546 0.00 0.00 -0.008 A ATOM 15 C LIG 1 6.018 -4.343 3.581 0.00 0.00 +0.027 A ATOM 16 C LIG 1 7.015 -5.116 4.189 0.00 0.00 +0.169 A ATOM 17 C LIG 1 7.357 -4.902 5.524 0.00 0.00 +0.172 A ATOM 18 C LIG 1 6.711 -3.911 6.259 0.00 0.00 +0.040 A ENDROOT BRANCH 10 19 ATOM 19 O LIG 1 -0.220 0.120 -0.116 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 -0.956 -0.589 -1.111 0.00 0.00 +0.253 C ENDBRANCH 10 19 BRANCH 11 21 ATOM 21 O LIG 1 1.324 1.366 1.828 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 0.428 1.477 2.933 0.00 0.00 +0.253 C ENDBRANCH 11 21 BRANCH 16 23 ATOM 23 O LIG 1 7.667 -6.084 3.482 0.00 0.00 -0.469 OA ATOM 24 C LIG 1 8.851 -5.692 2.792 0.00 0.00 +0.253 C ENDBRANCH 16 23 BRANCH 17 25 ATOM 25 O LIG 1 8.323 -5.654 6.122 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 8.612 -5.370 7.490 0.00 0.00 +0.253 C ENDBRANCH 17 25 TORSDOF 4 ENDMDL MODEL 716 REMARK Name = DCSD000774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.189 -3.706 7.266 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.363 -4.710 8.264 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 1.031 -4.245 9.573 0.00 0.00 +0.181 C ATOM 4 C LIG 1 -0.449 -3.853 9.639 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.782 -2.815 8.566 0.00 0.00 +0.221 C ATOM 6 C LIG 1 -0.269 -3.254 7.195 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.759 -3.290 10.911 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -0.211 -2.495 11.002 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -2.201 -2.661 8.509 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -2.561 -3.532 8.284 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.383 -2.150 6.298 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.160 -1.438 6.669 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.444 OA BRANCH 13 24 ATOM 14 C LIG 1 3.819 -4.981 5.939 0.00 0.00 +0.182 A ATOM 15 O LIG 1 5.165 -4.839 5.641 0.00 0.00 -0.450 OA ATOM 16 C LIG 1 5.572 -3.706 4.984 0.00 0.00 +0.155 A ATOM 17 C LIG 1 4.695 -2.690 4.614 0.00 0.00 +0.116 A ATOM 18 C LIG 1 3.267 -2.830 4.940 0.00 0.00 +0.238 A ATOM 19 O LIG 1 2.450 -1.968 4.645 0.00 0.00 -0.283 OA ATOM 20 C LIG 1 5.167 -1.558 3.946 0.00 0.00 +0.205 A ATOM 21 C LIG 1 6.527 -1.450 3.651 0.00 0.00 +0.084 A ATOM 22 C LIG 1 7.408 -2.467 4.021 0.00 0.00 +0.202 A ATOM 23 C LIG 1 6.932 -3.596 4.689 0.00 0.00 +0.080 A ATOM 24 C LIG 1 2.872 -4.072 5.646 0.00 0.00 +0.214 A BRANCH 14 26 ATOM 25 C LIG 1 2.621 -7.152 6.090 0.00 0.00 +0.007 A ATOM 26 C LIG 1 3.517 -6.239 6.645 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.130 -6.519 7.867 0.00 0.00 +0.049 A ATOM 28 C LIG 1 3.846 -7.711 8.533 0.00 0.00 +0.234 A ATOM 29 C LIG 1 2.949 -8.624 7.978 0.00 0.00 +0.234 A ATOM 30 C LIG 1 2.337 -8.345 6.756 0.00 0.00 +0.045 A BRANCH 28 31 ATOM 31 O LIG 1 4.449 -7.972 9.726 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 5.039 -7.242 9.971 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 2.663 -9.791 8.619 0.00 0.00 -0.283 OA ATOM 34 H LIG 1 2.026 -10.309 8.102 0.00 0.00 +0.000 HD ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 22 35 ATOM 35 O LIG 1 8.733 -2.358 3.732 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 8.908 -1.523 3.269 0.00 0.00 +0.000 HD ENDBRANCH 22 35 BRANCH 20 37 ATOM 37 O LIG 1 4.351 -0.537 3.562 0.00 0.00 -0.286 OA ATOM 38 H LIG 1 3.435 -0.725 3.821 0.00 0.00 +0.000 HD ENDBRANCH 20 37 ENDBRANCH 13 24 ENDBRANCH 1 13 BRANCH 3 39 ATOM 39 C LIG 1 1.371 -5.357 10.542 0.00 0.00 +0.177 C BRANCH 39 40 ATOM 40 O LIG 1 0.585 -6.497 10.231 0.00 0.00 -0.326 OA BRANCH 40 41 ATOM 41 C LIG 1 0.867 -7.580 11.117 0.00 0.00 +0.270 C ATOM 42 O LIG 1 0.604 -7.183 12.462 0.00 0.00 -0.328 OA ATOM 43 C LIG 1 -0.743 -6.746 12.651 0.00 0.00 +0.151 C ATOM 44 C LIG 1 -0.855 -6.243 14.087 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -1.719 -7.892 12.363 0.00 0.00 +0.212 C ATOM 46 C LIG 1 -1.496 -8.451 10.957 0.00 0.00 +0.220 C ATOM 47 C LIG 1 -0.019 -8.758 10.712 0.00 0.00 +0.241 C BRANCH 45 48 ATOM 48 O LIG 1 -3.065 -7.432 12.448 0.00 0.00 -0.218 OA ATOM 49 H LIG 1 -3.166 -6.745 11.771 0.00 0.00 +0.000 HD ENDBRANCH 45 48 BRANCH 46 50 ATOM 50 O LIG 1 -2.253 -9.655 10.823 0.00 0.00 -0.217 OA ATOM 51 H LIG 1 -2.091 -9.982 9.925 0.00 0.00 +0.000 HD ENDBRANCH 46 50 BRANCH 47 52 ATOM 52 O LIG 1 0.334 -9.906 11.482 0.00 0.00 -0.215 OA ATOM 53 H LIG 1 1.273 -10.075 11.307 0.00 0.00 +0.000 HD ENDBRANCH 47 52 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 3 39 TORSDOF 16 ENDMDL MODEL 717 REMARK Name = DCSD000775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 5 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.089 A ATOM 8 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.022 A BRANCH 7 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.077 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 17 ATOM 15 C LIG 1 2.351 3.682 1.008 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.875 2.915 2.067 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.172 A ATOM 18 N LIG 1 -0.357 3.001 1.143 0.00 0.00 -0.226 NA ATOM 19 C LIG 1 0.141 3.744 0.130 0.00 0.00 +0.100 A ATOM 20 C LIG 1 1.474 4.108 0.017 0.00 0.00 +0.021 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 718 REMARK Name = DCSD000776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.002 A ATOM 2 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 4.324 -1.948 -1.208 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.347 -1.643 -2.568 0.00 0.00 +0.002 A ATOM 13 C LIG 1 5.202 -0.653 -3.046 0.00 0.00 +0.001 A ATOM 14 C LIG 1 6.036 0.034 -2.164 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.026 -0.261 -0.791 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.859 0.421 0.111 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.835 0.115 1.472 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.981 -0.874 1.950 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.146 -1.561 1.068 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.157 -1.267 -0.305 0.00 0.00 +0.000 A BRANCH 12 21 ATOM 21 P LIG 1 3.290 -2.486 -3.812 0.00 0.00 -0.009 P BRANCH 21 22 ATOM 22 C LIG 1 1.989 -1.225 -4.025 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.645 -1.594 -3.975 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -0.350 -0.630 -4.138 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.000 0.704 -4.350 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.344 1.073 -4.400 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.339 0.109 -4.237 0.00 0.00 +0.001 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 C LIG 1 4.260 -2.441 -5.353 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.617 -2.763 -5.333 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.359 -2.729 -6.513 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.745 -2.372 -7.713 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.388 -2.049 -7.733 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.646 -2.083 -6.553 0.00 0.00 +0.001 A ENDBRANCH 21 28 ENDBRANCH 12 21 ENDBRANCH 2 11 BRANCH 1 34 ATOM 34 P LIG 1 5.558 -4.824 -1.185 0.00 0.00 -0.009 P BRANCH 34 38 ATOM 35 C LIG 1 5.061 -9.144 -2.716 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.154 -8.158 -3.104 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.304 -6.851 -2.641 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.362 -6.530 -1.790 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.269 -7.516 -1.402 0.00 0.00 +0.001 A ATOM 40 C LIG 1 6.118 -8.823 -1.865 0.00 0.00 +0.000 A ENDBRANCH 34 38 BRANCH 34 41 ATOM 41 C LIG 1 6.345 -4.981 0.453 0.00 0.00 +0.002 A ATOM 42 C LIG 1 7.586 -4.390 0.691 0.00 0.00 +0.001 A ATOM 43 C LIG 1 8.188 -4.510 1.943 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.549 -5.222 2.958 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.309 -5.814 2.721 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.707 -5.693 1.469 0.00 0.00 +0.001 A ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 7 ENDMDL MODEL 719 REMARK Name = DCSD000777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 3 N ALA A 1 1.573 -0.950 -1.319 0.00 0.00 -0.159 N ATOM 4 H ALA A 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA ALA A 1 0.132 -0.950 -1.413 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -0.427 0.326 -0.803 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -0.455 -2.242 -0.820 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 0.335 -3.231 -0.835 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -1.640 -2.176 -0.391 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C UNK A 0 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 14 C UNK A 0 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 16 C UNK A 0 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 17 C UNK A 0 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 720 REMARK Name = DCSD000778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.833 -1.509 2.545 0.00 0.00 +0.276 C ATOM 2 O LIG 1 -0.980 -1.484 3.765 0.00 0.00 -0.263 OA ATOM 3 N LIG 1 -1.130 -0.430 1.697 0.00 0.00 -0.271 N ENDROOT BRANCH 1 4 ATOM 4 S LIG 1 -0.187 -2.963 1.765 0.00 0.00 -0.057 S BRANCH 4 5 ATOM 5 C LIG 1 0.037 -4.047 3.192 0.00 0.00 +0.067 C ATOM 6 C LIG 1 0.597 -5.389 2.760 0.00 0.00 +0.013 C ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 3 7 ATOM 7 C LIG 1 -1.647 0.839 2.196 0.00 0.00 +0.094 C BRANCH 7 8 ATOM 8 C LIG 1 -3.170 0.866 2.247 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -3.719 2.195 2.746 0.00 0.00 +0.002 C ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 3 10 ATOM 10 C LIG 1 -0.944 -0.495 0.247 0.00 0.00 +0.094 C BRANCH 10 11 ATOM 11 C LIG 1 0.447 -0.043 -0.181 0.00 0.00 +0.021 C ATOM 12 C LIG 1 0.642 -0.086 -1.690 0.00 0.00 +0.002 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 6 ENDMDL MODEL 721 REMARK Name = DCSD000779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.922 -5.055 -2.541 0.00 0.00 +0.127 A ATOM 2 C LIG 1 7.124 -3.950 -1.715 0.00 0.00 +0.022 A ATOM 3 C LIG 1 6.046 -3.378 -1.039 0.00 0.00 +0.022 A ATOM 4 C LIG 1 4.766 -3.912 -1.189 0.00 0.00 +0.103 A ATOM 5 C LIG 1 4.564 -5.017 -2.015 0.00 0.00 +0.022 A ATOM 6 C LIG 1 5.642 -5.589 -2.692 0.00 0.00 +0.022 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 8.270 -5.771 -3.388 0.00 0.00 +0.094 S ATOM 8 O LIG 1 7.770 -6.434 -4.586 0.00 0.00 -0.148 OA ATOM 9 O LIG 1 9.300 -4.748 -3.529 0.00 0.00 -0.148 OA BRANCH 7 10 ATOM 10 N LIG 1 8.840 -6.952 -2.271 0.00 0.00 -0.077 N ATOM 11 H LIG 1 9.556 -6.635 -1.605 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 12 C LIG 1 6.638 -8.765 0.089 0.00 0.00 +0.005 A ATOM 13 C LIG 1 7.560 -7.841 -0.388 0.00 0.00 +0.038 A ATOM 14 C LIG 1 7.890 -7.888 -1.732 0.00 0.00 +0.172 A ATOM 15 N LIG 1 7.371 -8.777 -2.608 0.00 0.00 -0.226 NA ATOM 16 C LIG 1 6.477 -9.660 -2.109 0.00 0.00 +0.100 A ATOM 17 C LIG 1 6.081 -9.696 -0.781 0.00 0.00 +0.021 A ENDBRANCH 10 14 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 18 ATOM 18 N LIG 1 3.680 -3.334 -0.510 0.00 0.00 -0.148 NA ATOM 19 N LIG 1 2.626 -3.955 -0.779 0.00 0.00 -0.148 NA BRANCH 19 20 ATOM 20 C LIG 1 1.546 -3.380 -0.103 0.00 0.00 +0.103 A ATOM 21 C LIG 1 0.265 -3.912 -0.254 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -0.813 -3.337 0.421 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -0.609 -2.232 1.247 0.00 0.00 +0.202 A ATOM 24 C LIG 1 0.672 -1.701 1.398 0.00 0.00 +0.044 A ATOM 25 C LIG 1 1.749 -2.275 0.723 0.00 0.00 +0.024 A BRANCH 22 26 ATOM 26 C LIG 1 -2.159 -3.911 0.250 0.00 0.00 +0.391 C ATOM 27 O LIG 1 -3.145 -3.372 0.878 0.00 0.00 -0.240 OA ATOM 28 O LIG 1 -2.303 -4.931 -0.522 0.00 0.00 -0.240 OA ENDBRANCH 22 26 BRANCH 23 29 ATOM 29 O LIG 1 -1.649 -1.658 1.916 0.00 0.00 -0.286 OA ATOM 30 H LIG 1 -1.334 -0.907 2.442 0.00 0.00 +0.000 HD ENDBRANCH 23 29 ENDBRANCH 19 20 ENDBRANCH 4 18 TORSDOF 7 ENDMDL MODEL 722 REMARK Name = DCSD000780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.200 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.287 C ATOM 8 O LIG 1 4.960 -1.623 3.104 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 3.859 -3.634 3.025 0.00 0.00 -0.084 N ATOM 10 H LIG 1 4.587 -4.126 3.533 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.034 -4.140 2.723 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 2.521 -1.534 4.403 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 723 REMARK Name = DCSD000781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.421 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.906 -1.054 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.061 -1.318 0.624 0.00 0.00 +0.010 A ATOM 4 C LIG 1 3.012 -1.331 2.018 0.00 0.00 +0.114 A ATOM 5 C LIG 1 1.808 -1.081 2.676 0.00 0.00 +0.155 A ATOM 6 C LIG 1 0.653 -0.816 1.940 0.00 0.00 +0.038 A ATOM 7 C LIG 1 0.702 -0.803 0.546 0.00 0.00 +0.003 A BRANCH 4 8 ATOM 8 C LIG 1 4.242 -1.612 2.780 0.00 0.00 +0.391 C ATOM 9 O LIG 1 4.518 -2.833 3.081 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 4.998 -0.627 3.118 0.00 0.00 -0.240 OA ENDBRANCH 4 8 ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 C LIG 1 1.982 0.151 4.632 0.00 0.00 +0.349 C ATOM 12 O LIG 1 2.230 1.190 4.038 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 C LIG 1 1.890 0.063 6.112 0.00 0.00 +0.115 A ATOM 14 C LIG 1 1.470 1.156 6.870 0.00 0.00 +0.202 A ATOM 15 C LIG 1 1.391 1.052 8.258 0.00 0.00 +0.042 A ATOM 16 C LIG 1 1.731 -0.144 8.889 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.151 -1.238 8.131 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.230 -1.134 6.742 0.00 0.00 +0.010 A BRANCH 14 19 ATOM 19 O LIG 1 1.136 2.334 6.272 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 0.870 2.985 6.940 0.00 0.00 +0.000 HD ENDBRANCH 14 19 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 724 REMARK Name = DCSD000783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.139 0.377 0.024 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N UNK 1 -2.314 -0.493 1.169 0.00 0.00 -0.120 NA ATOM 3 H UNK 1 -3.241 -0.646 1.519 0.00 0.00 +0.000 HD ATOM 4 H UNK 1 -1.549 -1.075 1.454 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C UNK 1 -3.215 1.479 -0.052 0.00 0.00 +0.383 C ATOM 6 O UNK 1 -4.016 1.399 -1.025 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 -3.191 2.325 0.888 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -0.686 0.848 -0.094 0.00 0.00 +0.089 C BRANCH 8 9 ATOM 9 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.126 S BRANCH 9 10 ATOM 10 C UNK 1 -0.179 0.215 -2.712 0.00 0.00 +0.172 C BRANCH 10 11 ATOM 11 C UNK 1 0.136 0.772 -4.093 0.00 0.00 +0.376 C ATOM 12 O UNK 1 -0.708 0.493 -4.992 0.00 0.00 -0.245 OA ATOM 13 O UNK 1 1.186 1.471 -4.166 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 725 REMARK Name = DCSD000784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ENDROOT BRANCH 8 11 ATOM 11 S LIG 1 3.586 -6.968 -0.159 0.00 0.00 +0.000 S ATOM 12 O LIG 1 4.562 -7.050 -1.256 0.00 0.00 +0.000 OA ATOM 13 O LIG 1 2.395 -7.807 -0.367 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 4.166 -7.090 1.187 0.00 0.00 -1.000 OA ENDBRANCH 8 11 BRANCH 5 15 ATOM 15 O LIG 1 -0.089 0.260 -0.009 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 0.612 0.842 -0.346 0.00 0.00 +0.000 HD ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 726 REMARK Name = DCSD000785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 1.428 -0.628 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.062 0.554 -1.508 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.131 -0.599 -0.787 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.255 N ATOM 5 C LIG 1 -0.560 -1.865 -1.435 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.504 0.881 0.767 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.879 1.042 1.249 0.00 0.00 +0.101 N ATOM 8 O LIG 1 2.794 0.523 0.579 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 2.059 1.672 2.309 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.146 C BRANCH 10 11 ATOM 11 C LIG 1 -1.007 -1.145 2.570 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -1.110 -2.147 3.712 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 O LIG 1 -2.275 -1.015 1.932 0.00 0.00 -0.221 OA ATOM 14 H LIG 1 -2.895 -0.703 2.610 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 727 REMARK Name = DCSD000786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -1.524 -1.806 -1.560 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.792 -0.448 -1.569 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.522 -1.243 -1.714 0.00 0.00 +0.005 C ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.126 -2.176 1.102 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.048 -2.593 0.475 0.00 0.00 -0.021 A ATOM 7 C LIG 1 -1.075 -3.164 1.226 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.929 -3.317 2.604 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.245 -2.900 3.232 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 0.425 -3.088 4.933 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.272 -2.329 2.481 0.00 0.00 +0.011 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 0.110 -3.760 -1.709 0.00 0.00 +0.061 C BRANCH 12 13 ATOM 13 N LIG 1 -0.841 -4.750 -1.249 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -2.133 -4.593 -1.926 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -0.329 -6.109 -1.460 0.00 0.00 +0.090 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 1.541 -4.208 -1.375 0.00 0.00 +0.016 C BRANCH 16 17 ATOM 17 C LIG 1 2.650 -3.215 -1.783 0.00 0.00 +0.001 C ATOM 18 C LIG 1 4.043 -3.692 -1.373 0.00 0.00 +0.000 C ATOM 19 C LIG 1 2.607 -2.989 -3.297 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 728 REMARK Name = DCSD000787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.159 -5.299 -1.056 0.00 0.00 -0.207 A ATOM 2 C LIG 1 -4.751 -6.623 -0.892 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.810 -6.947 0.085 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -3.276 -5.946 0.898 0.00 0.00 -0.220 A ATOM 5 C LIG 1 -3.684 -4.622 0.734 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -4.625 -4.299 -0.243 0.00 0.00 -0.223 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.371 -8.322 0.273 0.00 0.00 +0.169 C ATOM 8 N LIG 1 -2.061 -8.451 0.741 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -1.624 -9.642 0.924 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -0.342 -10.157 1.391 0.00 0.00 +0.098 A ATOM 11 N LIG 1 -0.331 -11.461 1.427 0.00 0.00 -0.172 NA ATOM 12 N LIG 1 -1.701 -11.829 0.949 0.00 0.00 -0.243 N ATOM 13 C LIG 1 -1.972 -13.265 0.887 0.00 0.00 +0.154 C ATOM 14 C LIG 1 -2.428 -10.807 0.666 0.00 0.00 +0.154 A ATOM 15 C LIG 1 -3.803 -10.616 0.173 0.00 0.00 +0.299 C ATOM 16 O LIG 1 -4.493 -11.598 -0.051 0.00 0.00 -0.263 OA ATOM 17 N LIG 1 -4.197 -9.304 0.003 0.00 0.00 -0.187 NA BRANCH 10 18 ATOM 18 C LIG 1 0.770 -9.251 1.765 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 C LIG 1 1.667 -8.947 0.565 0.00 0.00 +0.006 C ATOM 20 C LIG 1 2.847 -8.056 0.927 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 3 7 BRANCH 5 21 ATOM 21 S LIG 1 -3.008 -3.356 1.762 0.00 0.00 +0.063 S ATOM 22 O LIG 1 -2.544 -3.975 2.984 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -3.954 -2.261 1.793 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 N LIG 1 -1.653 -2.898 0.821 0.00 0.00 -0.153 NA ATOM 25 C LIG 1 -1.963 -2.128 -0.417 0.00 0.00 +0.353 C ATOM 26 C LIG 1 -0.670 -1.557 -1.000 0.00 0.00 +0.091 C ATOM 27 N LIG 1 0.297 -2.628 -1.275 0.00 0.00 -0.269 NA ATOM 28 C LIG 1 1.518 -2.079 -1.864 0.00 0.00 +0.090 C ATOM 29 C LIG 1 0.606 -3.373 -0.046 0.00 0.00 +0.091 C ATOM 30 C LIG 1 -0.662 -3.979 0.555 0.00 0.00 +0.425 C ENDBRANCH 21 24 ENDBRANCH 5 21 BRANCH 2 31 ATOM 31 O LIG 1 -5.285 -7.586 -1.696 0.00 0.00 -0.475 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.079 -7.444 -3.099 0.00 0.00 -0.283 C ATOM 33 C LIG 1 -5.023 -8.819 -3.731 0.00 0.00 +0.544 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7 ENDMDL MODEL 729 REMARK Name = DCSD000788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.269 -1.040 -0.162 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.256 -1.733 -1.253 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.083 -3.070 -1.460 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.947 -3.713 -0.573 0.00 0.00 +0.172 A ATOM 5 O LIG 1 1.224 -5.030 -0.818 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 1.839 -5.688 0.304 0.00 0.00 +0.231 C ATOM 7 C LIG 1 2.946 -4.797 0.891 0.00 0.00 +0.243 C ATOM 8 O LIG 1 2.368 -3.578 1.389 0.00 0.00 -0.469 OA ATOM 9 C LIG 1 1.493 -3.012 0.502 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.142 -1.679 0.718 0.00 0.00 +0.040 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.185 -1.045 -2.196 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -2.438 -1.743 -2.097 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -3.376 -1.334 -3.007 0.00 0.00 +0.148 A ATOM 14 C LIG 1 -3.066 -0.695 -4.209 0.00 0.00 +0.110 A ATOM 15 C LIG 1 -1.650 -0.466 -4.558 0.00 0.00 +0.213 C ATOM 16 O LIG 1 -1.316 0.170 -5.551 0.00 0.00 -0.288 OA ATOM 17 C LIG 1 -4.082 -0.303 -5.084 0.00 0.00 +0.205 A ATOM 18 C LIG 1 -5.413 -0.568 -4.758 0.00 0.00 +0.084 A ATOM 19 C LIG 1 -5.725 -1.226 -3.568 0.00 0.00 +0.202 A ATOM 20 C LIG 1 -4.708 -1.613 -2.695 0.00 0.00 +0.079 A ATOM 21 C LIG 1 -0.637 -1.093 -3.624 0.00 0.00 +0.257 C BRANCH 17 22 ATOM 22 O LIG 1 -3.834 0.326 -6.267 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 -2.880 0.456 -6.383 0.00 0.00 +0.000 HD ENDBRANCH 17 22 BRANCH 19 24 ATOM 24 O LIG 1 -7.024 -1.491 -3.259 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -7.079 -1.950 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 19 24 BRANCH 21 26 ATOM 26 O LIG 1 0.567 -0.351 -3.707 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 0.866 -0.396 -4.631 0.00 0.00 +0.000 HD ENDBRANCH 21 26 ENDBRANCH 2 11 BRANCH 6 28 ATOM 28 C LIG 1 2.333 -7.029 -0.191 0.00 0.00 +0.024 A ATOM 29 C LIG 1 3.341 -7.090 -1.153 0.00 0.00 +0.040 A ATOM 30 C LIG 1 3.795 -8.326 -1.611 0.00 0.00 +0.177 A ATOM 31 C LIG 1 3.240 -9.503 -1.108 0.00 0.00 +0.229 A ATOM 32 C LIG 1 2.231 -9.443 -0.147 0.00 0.00 +0.045 A ATOM 33 C LIG 1 1.778 -8.206 0.312 0.00 0.00 +0.003 A BRANCH 30 34 ATOM 34 O LIG 1 4.782 -8.372 -2.550 0.00 0.00 -0.468 OA ATOM 35 C LIG 1 5.295 -7.124 -3.012 0.00 0.00 +0.253 C ENDBRANCH 30 34 BRANCH 31 36 ATOM 36 O LIG 1 3.675 -10.717 -1.548 0.00 0.00 -0.283 OA ATOM 37 H LIG 1 3.189 -11.428 -1.101 0.00 0.00 +0.000 HD ENDBRANCH 31 36 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 3.667 -5.443 2.071 0.00 0.00 +0.230 C BRANCH 38 39 ATOM 39 O LIG 1 4.669 -4.552 2.528 0.00 0.00 -0.216 OA ATOM 40 H LIG 1 5.114 -4.983 3.278 0.00 0.00 +0.000 HD ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 9 ENDMDL MODEL 730 REMARK Name = DCSD000790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.967 0.939 0.598 0.00 0.00 -0.020 OA ATOM 2 S LIG 1 0.000 0.000 0.000 0.00 0.00 +0.267 S ATOM 3 O LIG 1 -0.586 0.603 -1.211 0.00 0.00 -0.113 OA ATOM 4 O LIG 1 -1.070 -0.288 0.972 0.00 0.00 -0.113 OA ATOM 5 O LIG 1 0.689 -1.253 -0.358 0.00 0.00 -0.020 OA ENDROOT TORSDOF 0 ENDMDL MODEL 731 REMARK Name = DCSD000791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.782 -0.569 1.211 0.00 0.00 +0.176 C ATOM 2 CB ALA A 1 -2.245 -2.015 1.300 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.604 0.121 2.574 0.00 0.00 +0.380 C ATOM 4 OXT ALA A 1 -0.430 0.535 2.801 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -2.630 0.195 3.306 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.207 NA ATOM 7 H ALA A 1 -3.051 -0.420 -0.372 0.00 0.00 +0.000 HD ATOM 8 C ACE A 0 -2.007 1.322 -0.250 0.00 0.00 +0.108 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 732 REMARK Name = DCSD000792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.954 1.902 -0.228 0.00 0.00 +0.121 A ATOM 2 N LIG 1 4.954 1.411 0.574 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 3.847 1.636 -0.098 0.00 0.00 +0.139 A ATOM 4 N LIG 1 4.094 2.249 -1.294 0.00 0.00 -0.228 N ATOM 5 H LIG 1 3.404 2.523 -1.981 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 5.445 2.427 -1.392 0.00 0.00 +0.121 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.443 1.291 0.332 0.00 0.00 +0.066 C BRANCH 7 8 ATOM 8 C LIG 1 2.154 -0.201 0.158 0.00 0.00 +0.008 C ATOM 9 C LIG 1 0.748 -0.553 0.620 0.00 0.00 +0.001 C ENDBRANCH 7 8 ENDBRANCH 3 7 TORSDOF 2 ENDMDL MODEL 733 REMARK Name = DCSD000793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.055 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.095 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.242 0.137 -0.168 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.985 0.585 0.328 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.177 0.186 -1.164 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 4.997 -2.781 0.750 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 4 12 ATOM 12 O LIG 1 1.758 -1.100 4.036 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.850 -1.724 4.710 0.00 0.00 +0.253 C ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 734 REMARK Name = DCSD000794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 0.963 -0.678 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.719 2.013 0.121 0.00 0.00 +0.000 A ATOM 3 O LIG 1 1.218 3.277 0.086 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.438 3.909 1.121 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -0.506 3.017 1.747 0.00 0.00 +0.000 OA ATOM 6 C LIG 1 -0.263 1.863 1.066 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.906 0.655 1.267 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.537 -0.450 0.475 0.00 0.00 +0.000 A ATOM 9 N LIG 1 -1.182 -1.718 0.653 0.00 0.00 +0.000 N ATOM 10 C LIG 1 -0.838 -2.749 -0.038 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.246 -2.723 -1.060 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.885 -1.403 -1.346 0.00 0.00 +0.000 C ATOM 13 O LIG 1 1.714 -1.254 -2.238 0.00 0.00 +0.000 OA ATOM 14 C LIG 1 0.477 -0.276 -0.493 0.00 0.00 +0.000 A ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 1.317 -3.710 -0.635 0.00 0.00 +0.000 C ATOM 16 O LIG 1 1.467 -4.696 -1.411 0.00 0.00 -0.500 OA ATOM 17 O LIG 1 1.922 -3.423 0.435 0.00 0.00 -0.500 OA ENDBRANCH 11 15 BRANCH 9 18 ATOM 18 C LIG 1 -2.266 -1.831 1.666 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.651 -2.001 3.039 0.00 0.00 +0.000 C ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 735 REMARK Name = DCSD000795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.899 -3.537 3.029 0.00 0.00 -0.500 OA ATOM 9 O LIG 1 4.989 -1.560 3.091 0.00 0.00 -0.500 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 +0.000 OA ATOM 11 H LIG 1 2.521 -1.532 4.403 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 736 REMARK Name = DCSD000796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.230 -11.261 3.940 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.340 -11.912 5.169 0.00 0.00 +0.145 A ATOM 3 C LIG 1 -0.760 -12.581 5.705 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -1.971 -12.598 5.012 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -2.081 -11.947 3.784 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -0.981 -11.279 3.248 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.387 -10.546 3.351 0.00 0.00 +0.199 C ATOM 8 O LIG 1 1.297 -9.350 3.098 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 3.692 -10.746 2.496 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.615 -11.337 3.062 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 4.960 -12.806 2.007 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.935 -11.419 2.154 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.102 -10.677 1.973 0.00 0.00 +0.003 A ATOM 14 C LIG 1 7.294 -11.323 1.644 0.00 0.00 +0.037 A ATOM 15 C LIG 1 7.319 -12.710 1.497 0.00 0.00 +0.139 A ATOM 16 C LIG 1 6.152 -13.451 1.678 0.00 0.00 +0.037 A BRANCH 15 17 ATOM 17 O LIG 1 8.490 -13.343 1.174 0.00 0.00 -0.471 OA BRANCH 17 18 ATOM 18 C LIG 1 8.653 -14.672 1.656 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 10.104 -14.936 1.910 0.00 0.00 +0.012 C ATOM 20 C LIG 1 10.879 -15.900 1.378 0.00 0.00 -0.044 C ATOM 21 C LIG 1 10.428 -16.933 0.385 0.00 0.00 +0.026 C ATOM 22 C LIG 1 12.330 -16.008 1.766 0.00 0.00 +0.026 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 O LIG 1 1.514 -11.907 5.861 0.00 0.00 -0.464 OA BRANCH 23 24 ATOM 24 C LIG 1 2.111 -13.173 6.132 0.00 0.00 +0.319 C BRANCH 24 25 ATOM 25 C LIG 1 3.615 -12.961 6.198 0.00 0.00 +0.408 C ATOM 26 O LIG 1 4.289 -13.639 5.373 0.00 0.00 -0.241 OA ATOM 27 O LIG 1 4.003 -12.137 7.074 0.00 0.00 -0.241 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 4 28 ATOM 28 O LIG 1 -3.045 -13.252 5.535 0.00 0.00 -0.471 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.777 -14.383 6.361 0.00 0.00 +0.231 C BRANCH 29 30 ATOM 30 C LIG 1 -3.890 -15.374 6.226 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.682 -15.874 7.194 0.00 0.00 -0.044 C ATOM 32 C LIG 1 -4.606 -15.518 8.652 0.00 0.00 +0.026 C ATOM 33 C LIG 1 -5.755 -16.876 6.858 0.00 0.00 +0.026 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 12 ENDMDL MODEL 737 REMARK Name = DCSD000797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.517 0.161 -1.364 0.00 0.00 +0.171 A ATOM 2 N LIG 1 -0.378 -0.374 -0.584 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 -1.061 0.393 0.350 0.00 0.00 +0.202 A ATOM 4 N LIG 1 -0.943 1.669 0.596 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.031 2.326 -0.166 0.00 0.00 +0.186 A ATOM 6 N LIG 1 0.272 3.579 -0.119 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.315 3.687 -1.178 0.00 0.00 +0.201 C ATOM 8 N LIG 1 1.561 2.365 -1.817 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 0.738 1.610 -1.175 0.00 0.00 +0.152 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 1.247 -0.492 -2.315 0.00 0.00 -0.211 N ATOM 11 H LIG 1 1.894 0.051 -2.834 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 1.068 -1.901 -2.535 0.00 0.00 +0.178 C BRANCH 12 16 ATOM 13 C LIG 1 3.083 -3.307 -5.328 0.00 0.00 +0.043 A ATOM 14 C LIG 1 3.981 -2.817 -4.408 0.00 0.00 +0.179 A ATOM 15 O LIG 1 3.329 -2.280 -3.344 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 2.000 -2.428 -3.587 0.00 0.00 +0.145 A ATOM 17 C LIG 1 1.797 -3.054 -4.795 0.00 0.00 +0.038 A ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 738 REMARK Name = DCSD000798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.098 -3.030 -3.796 0.00 0.00 +0.180 C ATOM 2 O LIG 1 -2.581 -2.163 -2.766 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -3.931 -1.716 -2.963 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -3.997 -0.853 -4.100 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -5.237 -0.166 -4.302 0.00 0.00 +0.177 C ATOM 6 C LIG 1 -5.567 0.686 -3.069 0.00 0.00 +0.180 C ATOM 7 O LIG 1 -4.496 1.621 -2.874 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 -4.589 2.827 -3.638 0.00 0.00 +0.270 C ATOM 9 O LIG 1 -5.298 3.838 -2.910 0.00 0.00 -0.326 OA ATOM 10 C LIG 1 -4.489 4.751 -2.147 0.00 0.00 +0.177 C ATOM 11 C LIG 1 -3.250 4.060 -1.556 0.00 0.00 +0.180 C ATOM 12 O LIG 1 -2.445 4.971 -0.805 0.00 0.00 -0.326 OA ATOM 13 C LIG 1 -2.461 4.761 0.614 0.00 0.00 +0.270 C ATOM 14 O LIG 1 -2.082 3.414 0.948 0.00 0.00 -0.326 OA ATOM 15 C LIG 1 -1.538 3.281 2.261 0.00 0.00 +0.177 C ATOM 16 C LIG 1 -0.138 3.932 2.285 0.00 0.00 +0.180 C ATOM 17 O LIG 1 0.798 2.958 1.803 0.00 0.00 -0.326 OA ATOM 18 C LIG 1 2.182 3.259 1.978 0.00 0.00 +0.270 C ATOM 19 O LIG 1 2.551 3.649 3.310 0.00 0.00 -0.326 OA ATOM 20 C LIG 1 2.725 2.557 4.208 0.00 0.00 +0.177 C ATOM 21 C LIG 1 3.931 1.684 3.796 0.00 0.00 +0.180 C ATOM 22 O LIG 1 3.525 0.333 4.043 0.00 0.00 -0.326 OA ATOM 23 C LIG 1 4.434 -0.436 4.839 0.00 0.00 +0.270 C ATOM 24 O LIG 1 5.526 -0.963 4.079 0.00 0.00 -0.326 OA ATOM 25 C LIG 1 5.255 -2.130 3.285 0.00 0.00 +0.177 C ATOM 26 C LIG 1 3.756 -2.458 3.145 0.00 0.00 +0.180 C ATOM 27 O LIG 1 3.493 -3.654 2.412 0.00 0.00 -0.326 OA ATOM 28 C LIG 1 3.645 -3.527 0.989 0.00 0.00 +0.270 C ATOM 29 O LIG 1 2.682 -2.616 0.457 0.00 0.00 -0.326 OA ATOM 30 C LIG 1 2.693 -2.461 -0.966 0.00 0.00 +0.177 C ATOM 31 C LIG 1 2.512 -3.815 -1.681 0.00 0.00 +0.180 C ATOM 32 O LIG 1 1.165 -4.253 -1.438 0.00 0.00 -0.326 OA ATOM 33 C LIG 1 0.304 -4.135 -2.581 0.00 0.00 +0.270 C ATOM 34 O LIG 1 0.198 -2.777 -3.016 0.00 0.00 -0.326 OA ATOM 35 C LIG 1 -1.077 -4.647 -2.156 0.00 0.00 +0.240 C ATOM 36 C LIG 1 3.441 -4.901 -1.131 0.00 0.00 +0.217 C ATOM 37 C LIG 1 3.412 -4.920 0.399 0.00 0.00 +0.240 C ATOM 38 C LIG 1 3.057 -2.549 4.511 0.00 0.00 +0.217 C ATOM 39 C LIG 1 3.668 -1.571 5.520 0.00 0.00 +0.240 C ATOM 40 C LIG 1 4.275 1.903 2.311 0.00 0.00 +0.217 C ATOM 41 C LIG 1 3.016 2.063 1.465 0.00 0.00 +0.240 C ATOM 42 C LIG 1 -0.104 5.184 1.388 0.00 0.00 +0.217 C ATOM 43 C LIG 1 -1.494 5.801 1.213 0.00 0.00 +0.240 C ATOM 44 C LIG 1 -2.355 3.520 -2.691 0.00 0.00 +0.217 C ATOM 45 C LIG 1 -3.166 3.279 -3.971 0.00 0.00 +0.240 C ATOM 46 C LIG 1 -5.616 -0.198 -1.820 0.00 0.00 +0.217 C ATOM 47 C LIG 1 -4.321 -0.992 -1.669 0.00 0.00 +0.240 C ATOM 48 C LIG 1 -0.659 -2.611 -4.148 0.00 0.00 +0.177 C ATOM 49 C LIG 1 -2.114 -4.468 -3.271 0.00 0.00 +0.217 C ENDROOT BRANCH 35 50 ATOM 50 O LIG 1 -1.006 -6.025 -1.803 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 -1.891 -6.279 -1.500 0.00 0.00 +0.000 HD ENDBRANCH 35 50 BRANCH 36 52 ATOM 52 O LIG 1 4.765 -4.651 -1.597 0.00 0.00 -0.217 OA ATOM 53 H LIG 1 4.727 -4.680 -2.566 0.00 0.00 +0.000 HD ENDBRANCH 36 52 BRANCH 37 54 ATOM 54 O LIG 1 4.402 -5.829 0.871 0.00 0.00 -0.215 OA ATOM 55 H LIG 1 4.176 -6.699 0.506 0.00 0.00 +0.000 HD ENDBRANCH 37 54 BRANCH 38 56 ATOM 56 O LIG 1 3.178 -3.872 5.039 0.00 0.00 -0.217 OA ATOM 57 H LIG 1 2.722 -3.866 5.893 0.00 0.00 +0.000 HD ENDBRANCH 38 56 BRANCH 39 58 ATOM 58 O LIG 1 2.626 -1.047 6.339 0.00 0.00 -0.215 OA ATOM 59 H LIG 1 3.046 -0.434 6.962 0.00 0.00 +0.000 HD ENDBRANCH 39 58 BRANCH 40 60 ATOM 60 O LIG 1 5.091 0.852 1.819 0.00 0.00 -0.217 OA ATOM 61 H LIG 1 5.272 1.048 0.885 0.00 0.00 +0.000 HD ENDBRANCH 40 60 BRANCH 41 62 ATOM 62 O LIG 1 2.263 0.850 1.549 0.00 0.00 -0.215 OA ATOM 63 H LIG 1 2.837 0.150 1.205 0.00 0.00 +0.000 HD ENDBRANCH 41 62 BRANCH 42 64 ATOM 64 O LIG 1 0.783 6.143 1.962 0.00 0.00 -0.217 OA ATOM 65 H LIG 1 0.777 6.912 1.371 0.00 0.00 +0.000 HD ENDBRANCH 42 64 BRANCH 43 66 ATOM 66 O LIG 1 -1.973 6.229 2.490 0.00 0.00 -0.215 OA ATOM 67 H LIG 1 -2.850 6.612 2.337 0.00 0.00 +0.000 HD ENDBRANCH 43 66 BRANCH 44 68 ATOM 68 O LIG 1 -1.762 2.306 -2.222 0.00 0.00 -0.217 OA ATOM 69 H LIG 1 -1.249 2.542 -1.435 0.00 0.00 +0.000 HD ENDBRANCH 44 68 BRANCH 45 70 ATOM 70 O LIG 1 -2.503 2.339 -4.806 0.00 0.00 -0.215 OA ATOM 71 H LIG 1 -3.058 2.226 -5.595 0.00 0.00 +0.000 HD ENDBRANCH 45 70 BRANCH 46 72 ATOM 72 O LIG 1 -5.811 0.632 -0.675 0.00 0.00 -0.217 OA ATOM 73 H LIG 1 -6.652 1.094 -0.811 0.00 0.00 +0.000 HD ENDBRANCH 46 72 BRANCH 47 74 ATOM 74 O LIG 1 -4.500 -1.956 -0.630 0.00 0.00 -0.215 OA ATOM 75 H LIG 1 -5.234 -2.524 -0.908 0.00 0.00 +0.000 HD ENDBRANCH 47 74 BRANCH 49 76 ATOM 76 O LIG 1 -1.817 -5.342 -4.360 0.00 0.00 -0.217 OA ATOM 77 H LIG 1 -2.508 -5.197 -5.024 0.00 0.00 +0.000 HD ENDBRANCH 49 76 BRANCH 48 78 ATOM 78 C LIG 1 -0.571 -1.147 -4.568 0.00 0.00 +0.174 C BRANCH 78 79 ATOM 79 O LIG 1 0.632 -0.956 -5.290 0.00 0.00 -0.348 OA BRANCH 79 80 ATOM 80 C LIG 1 0.783 0.394 -5.716 0.00 0.00 +0.175 C BRANCH 80 81 ATOM 81 C LIG 1 2.082 0.522 -6.501 0.00 0.00 +0.181 C ATOM 82 C LIG 1 2.072 -0.358 -7.742 0.00 0.00 +0.038 C BRANCH 81 83 ATOM 83 O LIG 1 2.231 1.883 -6.902 0.00 0.00 -0.221 OA ATOM 84 H LIG 1 3.073 1.939 -7.378 0.00 0.00 +0.000 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 48 78 BRANCH 10 85 ATOM 85 C LIG 1 -5.395 5.360 -1.083 0.00 0.00 +0.174 C BRANCH 85 86 ATOM 86 O LIG 1 -5.844 4.326 -0.226 0.00 0.00 -0.348 OA BRANCH 86 87 ATOM 87 C LIG 1 -6.699 4.824 0.797 0.00 0.00 +0.175 C BRANCH 87 88 ATOM 88 C LIG 1 -7.126 3.667 1.692 0.00 0.00 +0.181 C ATOM 89 C LIG 1 -5.929 3.014 2.365 0.00 0.00 +0.038 C BRANCH 88 90 ATOM 90 O LIG 1 -7.999 4.178 2.698 0.00 0.00 -0.221 OA ATOM 91 H LIG 1 -7.486 4.824 3.206 0.00 0.00 +0.000 HD ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 10 85 BRANCH 5 92 ATOM 92 C LIG 1 -5.243 0.609 -5.616 0.00 0.00 +0.174 C BRANCH 92 93 ATOM 93 O LIG 1 -5.380 -0.313 -6.682 0.00 0.00 -0.348 OA BRANCH 93 94 ATOM 94 C LIG 1 -5.394 0.340 -7.946 0.00 0.00 +0.175 C BRANCH 94 95 ATOM 95 C LIG 1 -5.565 -0.705 -9.041 0.00 0.00 +0.181 C ATOM 96 C LIG 1 -5.558 -0.069 -10.423 0.00 0.00 +0.038 C BRANCH 95 97 ATOM 97 O LIG 1 -4.482 -1.629 -8.953 0.00 0.00 -0.221 OA ATOM 98 H LIG 1 -4.629 -2.291 -9.645 0.00 0.00 +0.000 HD ENDBRANCH 95 97 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 5 92 BRANCH 15 99 ATOM 99 C LIG 1 -1.536 1.799 2.621 0.00 0.00 +0.174 C BRANCH 99 100 ATOM 100 O LIG 1 -2.869 1.323 2.574 0.00 0.00 -0.348 OA BRANCH 100 101 ATOM 101 C LIG 1 -2.946 -0.060 2.901 0.00 0.00 +0.175 C BRANCH 101 102 ATOM 102 C LIG 1 -4.399 -0.510 2.811 0.00 0.00 +0.181 C ATOM 103 C LIG 1 -4.551 -1.978 3.180 0.00 0.00 +0.038 C BRANCH 102 104 ATOM 104 O LIG 1 -5.168 0.276 3.719 0.00 0.00 -0.221 OA ATOM 105 H LIG 1 -6.088 -0.016 3.624 0.00 0.00 +0.000 HD ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 15 99 BRANCH 20 106 ATOM 106 C LIG 1 1.437 1.744 4.220 0.00 0.00 +0.174 C BRANCH 106 107 ATOM 107 O LIG 1 1.387 0.994 5.421 0.00 0.00 -0.348 OA BRANCH 107 108 ATOM 108 C LIG 1 0.060 0.579 5.728 0.00 0.00 +0.175 C BRANCH 108 109 ATOM 109 C LIG 1 -0.025 0.256 7.214 0.00 0.00 +0.181 C ATOM 110 C LIG 1 0.289 1.475 8.068 0.00 0.00 +0.038 C BRANCH 109 111 ATOM 111 O LIG 1 -1.353 -0.180 7.502 0.00 0.00 -0.221 OA ATOM 112 H LIG 1 -1.372 -0.398 8.446 0.00 0.00 +0.000 HD ENDBRANCH 109 111 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 20 106 BRANCH 30 113 ATOM 113 C LIG 1 1.716 -1.375 -1.407 0.00 0.00 +0.174 C BRANCH 113 114 ATOM 114 O LIG 1 2.249 -0.115 -1.044 0.00 0.00 -0.348 OA BRANCH 114 115 ATOM 115 C LIG 1 1.663 0.942 -1.793 0.00 0.00 +0.175 C BRANCH 115 116 ATOM 116 C LIG 1 2.309 0.989 -3.172 0.00 0.00 +0.181 C ATOM 117 C LIG 1 2.133 2.353 -3.823 0.00 0.00 +0.038 C BRANCH 116 118 ATOM 118 O LIG 1 3.703 0.726 -3.023 0.00 0.00 -0.221 OA ATOM 119 H LIG 1 4.082 0.741 -3.914 0.00 0.00 +0.000 HD ENDBRANCH 116 118 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 30 113 BRANCH 25 120 ATOM 120 C LIG 1 5.986 -1.982 1.952 0.00 0.00 +0.174 C BRANCH 120 121 ATOM 121 O LIG 1 7.172 -1.242 2.170 0.00 0.00 -0.348 OA BRANCH 121 122 ATOM 122 C LIG 1 7.911 -1.061 0.966 0.00 0.00 +0.175 C BRANCH 122 123 ATOM 123 C LIG 1 9.180 -0.278 1.277 0.00 0.00 +0.181 C ATOM 124 C LIG 1 10.000 -0.026 0.021 0.00 0.00 +0.038 C BRANCH 123 125 ATOM 125 O LIG 1 8.805 0.977 1.843 0.00 0.00 -0.221 OA ATOM 126 H LIG 1 9.630 1.442 2.050 0.00 0.00 +0.000 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 25 120 TORSDOF 49 ENDMDL MODEL 739 REMARK Name = DCSD000799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.899 0.936 1.186 0.00 0.00 +0.054 C ATOM 2 C LIG 1 1.625 0.526 -0.274 0.00 0.00 +0.017 C ATOM 3 C LIG 1 0.542 1.488 -0.933 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.050 1.262 -0.526 0.00 0.00 +0.030 C ATOM 5 C LIG 1 -1.836 1.607 -1.872 0.00 0.00 +0.136 C ATOM 6 O LIG 1 -2.215 3.022 -1.919 0.00 0.00 -0.456 OA ATOM 7 C LIG 1 -3.580 3.115 -2.112 0.00 0.00 +0.317 C ATOM 8 O LIG 1 -4.244 4.133 -2.203 0.00 0.00 -0.250 OA ATOM 9 C LIG 1 -4.111 1.791 -2.191 0.00 0.00 +0.113 C ATOM 10 C LIG 1 -0.801 1.368 -2.884 0.00 0.00 +0.040 C ATOM 11 C LIG 1 -3.101 0.907 -2.053 0.00 0.00 +0.052 C ATOM 12 C LIG 1 -1.132 -0.168 -0.199 0.00 0.00 +0.003 C ATOM 13 C LIG 1 -0.186 -1.137 -0.161 0.00 0.00 -0.004 C ATOM 14 C LIG 1 -1.444 2.156 0.681 0.00 0.00 +0.003 C ATOM 15 C LIG 1 0.462 1.311 -2.396 0.00 0.00 -0.001 C ATOM 16 C LIG 1 1.260 -1.081 -0.415 0.00 0.00 +0.013 C ATOM 17 C LIG 1 2.078 -2.078 0.489 0.00 0.00 +0.012 C ATOM 18 C LIG 1 2.128 -1.558 1.996 0.00 0.00 -0.041 C ATOM 19 C LIG 1 1.627 -2.322 2.937 0.00 0.00 +0.029 C ATOM 20 C LIG 1 0.990 -3.629 2.990 0.00 0.00 +0.172 C ATOM 21 O LIG 1 0.579 -4.184 3.994 0.00 0.00 -0.291 OA ATOM 22 C LIG 1 0.929 -4.150 1.641 0.00 0.00 +0.069 C ATOM 23 C LIG 1 1.424 -3.427 0.580 0.00 0.00 +0.011 C ATOM 24 C LIG 1 3.546 -2.203 -0.023 0.00 0.00 +0.004 C ATOM 25 C LIG 1 2.034 -0.157 2.069 0.00 0.00 +0.033 C ENDROOT BRANCH 1 26 ATOM 26 S LIG 1 2.579 2.473 1.597 0.00 0.00 -0.078 S BRANCH 26 28 ATOM 27 C LIG 1 2.116 4.182 3.735 0.00 0.00 +0.085 C ATOM 28 C LIG 1 1.760 2.861 3.067 0.00 0.00 +0.199 C ATOM 29 O LIG 1 0.915 2.229 3.678 0.00 0.00 -0.284 OA ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 2 ENDMDL MODEL 740 REMARK Name = DCSD000801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.643 -1.736 -1.839 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -4.013 -1.092 -2.069 0.00 0.00 +0.196 C ATOM 3 C LIG 1 -5.065 -2.162 -2.375 0.00 0.00 +0.362 C ATOM 4 C LIG 1 -4.659 -3.074 -3.544 0.00 0.00 +0.462 C ATOM 5 C LIG 1 -3.260 -3.675 -3.327 0.00 0.00 +0.371 C ATOM 6 C LIG 1 -2.198 -2.613 -3.017 0.00 0.00 +0.131 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.910 -1.801 -4.209 0.00 0.00 -0.085 N ATOM 8 H LIG 1 -2.432 -0.945 -4.361 0.00 0.00 +0.535 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.942 -2.169 -5.137 0.00 0.00 +0.535 C ATOM 10 N LIG 1 -0.224 -3.342 -4.930 0.00 0.00 +0.135 N ATOM 11 H LIG 1 -0.396 -3.929 -4.117 0.00 0.00 -0.210 HD ATOM 12 H LIG 1 0.491 -3.645 -5.587 0.00 0.00 +0.183 HD BRANCH 9 13 ATOM 13 N LIG 1 -0.673 -1.399 -6.264 0.00 0.00 +0.135 N ATOM 14 H LIG 1 0.034 -1.669 -6.943 0.00 0.00 +0.236 HD ATOM 15 H LIG 1 -1.183 -0.537 -6.442 0.00 0.00 -0.085 HD ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 5 16 ATOM 16 O LIG 1 -2.880 -4.409 -4.489 0.00 0.00 -0.215 OA ATOM 17 H LIG 1 -1.998 -4.769 -4.311 0.00 0.00 +0.108 HD ENDBRANCH 5 16 BRANCH 4 18 ATOM 18 N LIG 1 -5.639 -4.163 -3.689 0.00 0.00 -0.085 N ATOM 19 H LIG 1 -6.117 -4.508 -2.865 0.00 0.00 +0.227 HD BRANCH 18 20 ATOM 20 C LIG 1 -5.931 -4.732 -4.924 0.00 0.00 +0.535 C ATOM 21 N LIG 1 -5.276 -4.255 -6.054 0.00 0.00 +0.135 N ATOM 22 H LIG 1 -4.594 -3.503 -5.990 0.00 0.00 -0.327 HD ATOM 23 H LIG 1 -5.462 -4.645 -6.975 0.00 0.00 +0.244 HD BRANCH 20 24 ATOM 24 N LIG 1 -6.857 -5.761 -5.060 0.00 0.00 +0.135 N ATOM 25 H LIG 1 -7.069 -6.177 -5.963 0.00 0.00 +0.216 HD ATOM 26 H LIG 1 -7.350 -6.131 -4.251 0.00 0.00 +0.205 HD ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 4 18 BRANCH 3 27 ATOM 27 O LIG 1 -6.308 -1.536 -2.688 0.00 0.00 -0.216 OA ATOM 28 H LIG 1 -6.161 -1.024 -3.498 0.00 0.00 -0.219 HD ENDBRANCH 3 27 BRANCH 2 29 ATOM 29 O LIG 1 -4.418 -0.366 -0.906 0.00 0.00 -0.217 OA ATOM 30 H LIG 1 -4.479 -1.013 -0.189 0.00 0.00 +0.135 HD ENDBRANCH 2 29 BRANCH 1 31 ATOM 31 O LIG 1 -1.656 -0.740 -1.591 0.00 0.00 -0.325 OA BRANCH 31 35 ATOM 32 C LIG 1 0.544 0.689 0.027 0.00 0.00 +0.238 C ATOM 33 C LIG 1 -0.196 0.061 1.207 0.00 0.00 +0.135 C ATOM 34 O LIG 1 -1.021 -0.988 0.659 0.00 0.00 -0.328 OA ATOM 35 C LIG 1 -0.645 -1.216 -0.710 0.00 0.00 +0.153 C ATOM 36 C LIG 1 -1.075 1.007 2.009 0.00 0.00 +0.262 C ATOM 37 C LIG 1 0.676 -0.486 -0.929 0.00 0.00 +0.098 C BRANCH 32 38 ATOM 38 O LIG 1 -0.228 1.720 -0.569 0.00 0.00 -0.212 OA ATOM 39 H LIG 1 0.268 2.031 -1.344 0.00 0.00 +0.267 HD ENDBRANCH 32 38 BRANCH 32 40 ATOM 40 C LIG 1 1.862 1.291 0.413 0.00 0.00 +0.222 C ATOM 41 O LIG 1 2.163 2.460 0.191 0.00 0.00 -0.285 OA ENDBRANCH 32 40 BRANCH 37 42 ATOM 42 O LIG 1 1.741 -1.338 -0.517 0.00 0.00 -0.324 OA BRANCH 42 43 ATOM 43 C LIG 1 2.256 -2.089 -1.607 0.00 0.00 +0.141 C ATOM 44 O LIG 1 3.292 -1.342 -2.248 0.00 0.00 -0.327 OA ATOM 45 C LIG 1 4.371 -1.005 -1.368 0.00 0.00 +0.319 C ATOM 46 C LIG 1 5.046 -2.284 -0.862 0.00 0.00 +0.129 C ATOM 47 C LIG 1 4.016 -3.174 -0.162 0.00 0.00 +0.185 C ATOM 48 C LIG 1 2.801 -3.420 -1.066 0.00 0.00 +0.049 C BRANCH 48 49 ATOM 49 N LIG 1 1.757 -4.119 -0.312 0.00 0.00 -0.210 NA ATOM 50 H LIG 1 2.196 -4.819 0.281 0.00 0.00 +0.267 HD ATOM 51 C LIG 1 0.818 -4.763 -1.215 0.00 0.00 +0.208 C ENDBRANCH 48 49 BRANCH 47 52 ATOM 52 O LIG 1 4.614 -4.418 0.192 0.00 0.00 -0.219 OA ATOM 53 H LIG 1 4.884 -4.840 -0.638 0.00 0.00 -0.218 HD ENDBRANCH 47 52 BRANCH 46 54 ATOM 54 O LIG 1 6.077 -1.958 0.072 0.00 0.00 -0.218 OA ATOM 55 H LIG 1 5.645 -1.491 0.803 0.00 0.00 +0.213 HD ENDBRANCH 46 54 BRANCH 45 56 ATOM 56 C LIG 1 5.321 -0.098 -2.141 0.00 0.00 +0.246 C BRANCH 56 57 ATOM 57 O LIG 1 4.603 1.044 -2.573 0.00 0.00 -0.218 OA ATOM 58 H LIG 1 5.229 1.606 -3.062 0.00 0.00 -0.217 HD ENDBRANCH 56 57 ENDBRANCH 45 56 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 20 ENDMDL MODEL 741 REMARK Name = DCSD000802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.009 0.874 0.726 0.00 0.00 +0.324 C ATOM 2 O LIG 1 -0.351 0.666 -0.574 0.00 0.00 -0.392 OA ATOM 3 C LIG 1 -0.123 -0.624 -0.941 0.00 0.00 +0.324 C ATOM 4 O LIG 1 -0.303 -1.071 -2.064 0.00 0.00 -0.250 OA ATOM 5 C LIG 1 0.329 -1.412 0.242 0.00 0.00 +0.122 C ATOM 6 O LIG 1 -0.150 1.930 1.323 0.00 0.00 -0.250 OA ATOM 7 C LIG 1 0.607 -0.363 1.289 0.00 0.00 +0.122 C ENDROOT TORSDOF 0 ENDMDL MODEL 742 REMARK Name = DCSD000803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.347 1.050 4.478 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.610 0.179 3.957 0.00 0.00 +0.073 A ATOM 3 C LIG 1 1.586 -0.365 4.792 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.606 -0.037 6.148 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.649 0.834 6.669 0.00 0.00 +0.127 A ATOM 6 C LIG 1 -0.327 1.378 5.834 0.00 0.00 +0.022 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.590 -0.154 2.582 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -0.146 0.276 2.026 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.462 -0.999 1.901 0.00 0.00 +0.246 C ATOM 10 O LIG 1 2.418 -1.612 2.363 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 1.084 -1.080 0.426 0.00 0.00 +0.099 C BRANCH 11 12 ATOM 12 C LIG 1 1.997 -1.991 -0.385 0.00 0.00 +0.124 C BRANCH 12 13 ATOM 13 C LIG 1 1.732 -2.059 -1.894 0.00 0.00 +0.365 C ATOM 14 O LIG 1 0.714 -1.410 -2.269 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 2.540 -2.744 -2.579 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 S LIG 1 0.673 1.244 8.366 0.00 0.00 +0.095 S ATOM 17 O LIG 1 2.036 1.097 8.862 0.00 0.00 -0.148 OA ATOM 18 O LIG 1 0.003 2.530 8.522 0.00 0.00 -0.148 OA BRANCH 16 19 ATOM 19 N LIG 1 -0.329 0.030 9.066 0.00 0.00 -0.070 N ATOM 20 H LIG 1 -1.331 0.253 9.129 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 -0.037 -1.346 8.765 0.00 0.00 +0.203 A ATOM 22 S LIG 1 -1.282 -2.504 8.536 0.00 0.00 -0.048 S ATOM 23 C LIG 1 -0.085 -3.700 8.260 0.00 0.00 +0.059 A ATOM 24 C LIG 1 1.168 -3.133 8.363 0.00 0.00 +0.108 A ATOM 25 N LIG 1 1.198 -1.783 8.653 0.00 0.00 -0.220 NA ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 743 REMARK Name = DCSD000804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 -0.159 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 -0.137 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 -0.098 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.918 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 -0.163 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.303 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.006 -0.329 3.320 0.00 0.00 +0.252 C ATOM 9 O LIG 1 -2.588 0.895 2.842 0.00 0.00 -0.302 OA ATOM 10 C LIG 1 -3.990 0.693 2.597 0.00 0.00 +1.031 C ATOM 11 C LIG 1 -4.320 -0.751 2.966 0.00 0.00 -0.133 C ATOM 12 C LIG 1 -3.174 -1.142 3.884 0.00 0.00 -0.137 C BRANCH 10 13 ATOM 13 O LIG 1 -4.758 1.561 3.423 0.00 0.00 -0.210 OA BRANCH 13 14 ATOM 14 S LIG 1 -5.003 3.115 2.957 0.00 0.00 +0.002 S ATOM 15 O LIG 1 -6.095 3.039 1.989 0.00 0.00 -0.345 OA ATOM 16 O LIG 1 -5.357 3.791 4.205 0.00 0.00 -0.345 OA ATOM 17 O LIG 1 -3.721 3.535 2.394 0.00 0.00 -0.268 OA ENDBRANCH 13 14 ENDBRANCH 10 13 BRANCH 11 18 ATOM 18 O LIG 1 -4.273 -1.565 1.798 0.00 0.00 -0.236 OA BRANCH 18 19 ATOM 19 S LIG 1 -5.617 -1.730 0.873 0.00 0.00 +0.000 S ATOM 20 O LIG 1 -5.118 -2.195 -0.420 0.00 0.00 -0.345 OA ATOM 21 O LIG 1 -6.409 -2.721 1.600 0.00 0.00 -0.345 OA ATOM 22 O LIG 1 -6.212 -0.394 0.848 0.00 0.00 -0.268 OA ENDBRANCH 18 19 ENDBRANCH 11 18 BRANCH 8 23 ATOM 23 C LIG 1 -0.909 0.003 4.324 0.00 0.00 +0.599 C BRANCH 23 24 ATOM 24 O LIG 1 -0.378 -1.209 4.831 0.00 0.00 -0.236 OA BRANCH 24 25 ATOM 25 S LIG 1 0.832 -1.168 5.943 0.00 0.00 +0.000 S ATOM 26 O LIG 1 1.123 -2.574 6.216 0.00 0.00 -0.345 OA ATOM 27 O LIG 1 1.908 -0.457 5.254 0.00 0.00 -0.345 OA ATOM 28 O LIG 1 0.262 -0.436 7.074 0.00 0.00 -0.268 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 BRANCH 12 29 ATOM 29 O LIG 1 -3.510 -0.732 5.204 0.00 0.00 -0.236 OA BRANCH 29 30 ATOM 30 S LIG 1 -4.527 -1.654 6.104 0.00 0.00 +0.000 S ATOM 31 O LIG 1 -4.281 -1.232 7.482 0.00 0.00 -0.345 OA ATOM 32 O LIG 1 -5.850 -1.294 5.596 0.00 0.00 -0.345 OA ATOM 33 O LIG 1 -4.129 -3.030 5.811 0.00 0.00 -0.268 OA ENDBRANCH 29 30 ENDBRANCH 12 29 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 2 34 ATOM 34 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.236 OA BRANCH 34 35 ATOM 35 S LIG 1 2.313 -2.746 1.557 0.00 0.00 +0.000 S ATOM 36 O LIG 1 3.421 -2.237 0.750 0.00 0.00 -0.345 OA ATOM 37 O LIG 1 2.693 -3.137 2.914 0.00 0.00 -0.345 OA ATOM 38 O LIG 1 1.460 -3.716 0.873 0.00 0.00 -0.268 OA ENDBRANCH 34 35 ENDBRANCH 2 34 BRANCH 5 39 ATOM 39 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.573 C BRANCH 39 40 ATOM 40 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.238 OA BRANCH 40 41 ATOM 41 S LIG 1 -4.304 2.802 -1.374 0.00 0.00 -0.000 S ATOM 42 O LIG 1 -5.043 1.547 -1.238 0.00 0.00 -0.345 OA ATOM 43 O LIG 1 -4.822 3.892 -0.548 0.00 0.00 -0.345 OA ATOM 44 O LIG 1 -4.010 3.187 -2.754 0.00 0.00 -0.268 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 BRANCH 6 45 ATOM 45 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.238 OA BRANCH 45 46 ATOM 46 S LIG 1 1.906 0.719 -3.333 0.00 0.00 -0.000 S ATOM 47 O LIG 1 2.164 1.878 -4.187 0.00 0.00 -0.345 OA ATOM 48 O LIG 1 3.102 0.171 -2.694 0.00 0.00 -0.345 OA ATOM 49 O LIG 1 1.032 -0.291 -3.929 0.00 0.00 -0.268 OA ENDBRANCH 45 46 ENDBRANCH 6 45 BRANCH 1 50 ATOM 50 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.238 OA BRANCH 50 51 ATOM 51 S LIG 1 3.193 -2.016 -0.195 0.00 0.00 -0.000 S ATOM 52 O LIG 1 2.450 -3.148 0.357 0.00 0.00 -0.345 OA ATOM 53 O LIG 1 4.147 -2.381 -1.241 0.00 0.00 -0.345 OA ATOM 54 O LIG 1 3.728 -1.095 0.807 0.00 0.00 -0.268 OA ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20 ENDMDL MODEL 744 REMARK Name = DCSD000805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.644 -1.855 -0.999 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -1.270 -0.398 -0.665 0.00 0.00 +0.139 C ATOM 3 S LIG 1 -0.908 -0.281 1.133 0.00 0.00 -0.002 S ATOM 4 O LIG 1 -1.598 -1.341 1.845 0.00 0.00 -0.172 OA ATOM 5 O LIG 1 -1.057 1.097 1.569 0.00 0.00 -0.172 OA ATOM 6 C LIG 1 0.822 -0.681 1.010 0.00 0.00 +0.237 C ATOM 7 N LIG 1 1.086 -0.194 -0.323 0.00 0.00 -0.257 N ATOM 8 C LIG 1 2.039 0.657 0.083 0.00 0.00 +0.230 C ATOM 9 O LIG 1 2.729 1.547 -0.352 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 1.818 0.277 1.458 0.00 0.00 +0.122 C ATOM 11 C LIG 1 0.076 -0.047 -1.223 0.00 0.00 +0.200 C ATOM 12 C LIG 1 -2.378 0.625 -0.968 0.00 0.00 +0.026 C ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 0.287 0.594 -2.569 0.00 0.00 +0.384 C ATOM 14 O LIG 1 0.868 1.719 -2.551 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 -0.141 -0.069 -3.560 0.00 0.00 -0.244 OA ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 745 REMARK Name = DCSD000807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.012 -2.211 -0.072 0.00 0.00 +0.000 N ATOM 8 H LIG 1 4.724 -2.675 0.454 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.072 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.000 S ATOM 11 O LIG 1 -1.174 1.234 1.920 0.00 0.00 +0.000 OA ATOM 12 O LIG 1 -0.158 0.613 4.138 0.00 0.00 +0.000 OA BRANCH 10 13 ATOM 13 N LIG 1 -1.665 -1.094 2.920 0.00 0.00 -1.000 N ATOM 14 H LIG 1 -1.688 -1.595 3.818 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.565 -1.513 1.890 0.00 0.00 +0.000 C ATOM 16 O LIG 1 -2.630 -0.993 0.781 0.00 0.00 +0.000 OA ATOM 17 C LIG 1 -3.439 -2.666 2.294 0.00 0.00 +0.000 C ENDBRANCH 10 13 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 746 REMARK Name = DCSD000808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.000 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 +0.000 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.000 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 +0.000 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -1.000 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.000 A ATOM 16 N LIG 1 -0.346 3.006 1.139 0.00 0.00 +0.000 NA ATOM 17 N LIG 1 0.106 3.756 0.098 0.00 0.00 +0.000 NA ATOM 18 C LIG 1 1.415 4.080 0.040 0.00 0.00 +0.000 A ATOM 19 CL LIG 1 1.875 5.026 -1.311 0.00 0.00 +0.000 Cl ATOM 20 C LIG 1 2.328 3.684 0.996 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.869 2.921 2.055 0.00 0.00 +0.000 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 747 REMARK Name = DCSD000810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.784 0.326 1.973 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.649 -0.524 4.044 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.785 -1.658 1.678 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.772 -1.502 0.292 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.727 -0.813 -0.323 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.694 -0.280 0.448 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.707 -0.436 1.834 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.752 -1.125 2.449 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 3.816 -2.041 -0.488 0.00 0.00 -0.128 N ATOM 11 H LIG 1 3.820 -1.881 -1.475 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.584 -2.492 -0.032 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.074 N ATOM 14 H LIG 1 0.543 1.907 4.025 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.428 2.644 2.073 0.00 0.00 +0.212 A ATOM 16 N LIG 1 -0.536 3.041 1.217 0.00 0.00 -0.203 NA ATOM 17 C LIG 1 -0.110 3.814 0.200 0.00 0.00 +0.203 A ATOM 18 N LIG 1 1.154 4.217 -0.036 0.00 0.00 -0.187 NA ATOM 19 C LIG 1 2.066 3.784 0.859 0.00 0.00 +0.265 A ATOM 20 C LIG 1 1.758 2.988 1.943 0.00 0.00 +0.227 A BRANCH 19 21 ATOM 21 O LIG 1 3.362 4.175 0.651 0.00 0.00 -0.454 OA ATOM 22 C LIG 1 3.609 4.995 -0.485 0.00 0.00 +0.254 C ENDBRANCH 19 21 BRANCH 20 23 ATOM 23 O LIG 1 2.704 2.575 2.819 0.00 0.00 -0.464 OA ATOM 24 C LIG 1 2.963 3.412 3.950 0.00 0.00 +0.253 C ENDBRANCH 20 23 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 748 REMARK Name = DCSD000811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.063 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 F LIG 1 3.868 -2.221 2.705 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 7 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.044 -2.227 -0.097 0.00 0.00 +0.187 C ATOM 10 O LIG 1 4.662 -3.187 0.406 0.00 0.00 -0.290 OA BRANCH 9 11 ATOM 11 C LIG 1 4.465 -1.652 -1.451 0.00 0.00 +0.137 C ATOM 12 BR LIG 1 6.354 -1.960 -1.786 0.00 0.00 -0.072 Br ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 749 REMARK Name = DCSD000812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.072 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -0.348 3.003 1.142 0.00 0.00 -0.220 NA ATOM 17 C LIG 1 0.162 3.743 0.138 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.498 4.074 0.082 0.00 0.00 +0.123 A ATOM 19 N LIG 1 2.372 3.675 1.028 0.00 0.00 -0.206 NA ATOM 20 C LIG 1 1.862 2.934 2.031 0.00 0.00 +0.261 A BRANCH 20 21 ATOM 21 O LIG 1 2.731 2.519 3.001 0.00 0.00 -0.454 OA ATOM 22 C LIG 1 4.093 2.911 2.855 0.00 0.00 +0.254 C ENDBRANCH 20 21 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 750 REMARK Name = DCSD000813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.319 -1.929 -0.250 0.00 0.00 +0.163 S ATOM 2 O LIG 1 2.543 -1.191 -0.008 0.00 0.00 -0.136 OA ATOM 3 O LIG 1 1.278 -3.011 -1.214 0.00 0.00 -0.136 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 0.077 -0.809 -0.631 0.00 0.00 +0.054 NA ATOM 5 H LIG 1 0.362 0.179 -0.652 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 -0.490 -1.039 -1.458 0.00 0.00 +0.000 HD ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 N LIG 1 0.733 -2.513 1.252 0.00 0.00 +0.054 NA ATOM 8 H LIG 1 1.310 -2.286 2.073 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.459 -3.505 1.268 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 2 ENDMDL MODEL 751 REMARK Name = DCSD000814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.077 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.178 A ATOM 16 N LIG 1 -0.352 3.002 1.143 0.00 0.00 -0.205 NA ATOM 17 C LIG 1 0.178 3.740 0.149 0.00 0.00 +0.203 A ATOM 18 N LIG 1 1.466 4.108 0.013 0.00 0.00 -0.189 NA ATOM 19 C LIG 1 2.288 3.677 0.992 0.00 0.00 +0.229 A ATOM 20 C LIG 1 1.870 2.916 2.064 0.00 0.00 +0.095 A BRANCH 19 21 ATOM 21 O LIG 1 3.609 4.027 0.896 0.00 0.00 -0.456 OA ATOM 22 C LIG 1 3.983 4.813 -0.230 0.00 0.00 +0.254 C ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 752 REMARK Name = DCSD000815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.000 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 +0.000 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.000 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 +0.000 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -1.000 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.000 A ATOM 16 N LIG 1 -0.352 3.002 1.143 0.00 0.00 +0.000 NA ATOM 17 C LIG 1 0.178 3.740 0.149 0.00 0.00 +0.000 A ATOM 18 N LIG 1 1.466 4.108 0.013 0.00 0.00 +0.000 NA ATOM 19 C LIG 1 2.288 3.677 0.992 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.870 2.916 2.064 0.00 0.00 +0.000 A BRANCH 19 21 ATOM 21 O LIG 1 3.609 4.027 0.896 0.00 0.00 +0.000 OA ATOM 22 C LIG 1 3.983 4.813 -0.230 0.00 0.00 +0.000 C ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 753 REMARK Name = DCSD000816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.136 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.022 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.141 S ATOM 8 O LIG 1 -1.021 1.321 1.910 0.00 0.00 -0.140 OA ATOM 9 O LIG 1 -0.051 0.704 4.087 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -1.546 -0.874 2.928 0.00 0.00 -0.043 OA ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 N LIG 1 4.012 -2.211 -0.072 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.724 -2.675 0.454 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.008 -2.231 -1.072 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 754 REMARK Name = DCSD000817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.832 -2.834 -5.873 0.00 0.00 +0.038 A ATOM 2 C LIG 1 3.015 -3.178 -4.796 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.759 -4.520 -4.516 0.00 0.00 +0.090 A ATOM 4 C LIG 1 3.319 -5.519 -5.313 0.00 0.00 +0.028 A ATOM 5 C LIG 1 4.136 -5.175 -6.390 0.00 0.00 +0.125 A ATOM 6 C LIG 1 4.392 -3.832 -6.671 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.892 -4.908 -3.373 0.00 0.00 +0.268 C ATOM 8 O LIG 1 1.254 -5.956 -3.433 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.883 -4.045 -2.276 0.00 0.00 -0.200 N ATOM 10 H LIG 1 2.497 -3.225 -2.289 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.122 -4.293 -1.097 0.00 0.00 +0.131 C BRANCH 11 12 ATOM 12 C LIG 1 -0.264 -3.675 -1.234 0.00 0.00 +0.079 C ATOM 13 N LIG 1 -1.083 -3.806 -0.021 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -2.152 -2.817 -0.179 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -1.423 -1.601 -0.726 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.193 -2.159 -1.433 0.00 0.00 +0.019 C BRANCH 13 17 ATOM 17 C LIG 1 -1.621 -5.147 0.170 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -2.480 -5.214 1.387 0.00 0.00 +0.019 C ENDBRANCH 13 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 S LIG 1 4.837 -6.424 -7.389 0.00 0.00 +0.093 S ATOM 20 O LIG 1 5.129 -5.859 -8.699 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 4.008 -7.616 -7.283 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 N LIG 1 6.312 -6.703 -6.572 0.00 0.00 +0.039 NA ATOM 23 H LIG 1 7.179 -6.381 -7.018 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.415 -7.583 -6.051 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 5 19 BRANCH 2 25 ATOM 25 O LIG 1 2.477 -2.188 -4.029 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 2.794 -0.845 -4.390 0.00 0.00 +0.253 C ENDBRANCH 2 25 TORSDOF 7 ENDMDL MODEL 755 REMARK Name = DCSD000820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.779 -2.809 -5.894 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.978 -3.164 -4.808 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.742 -4.509 -4.525 0.00 0.00 +0.090 A ATOM 4 C LIG 1 3.307 -5.500 -5.327 0.00 0.00 +0.026 A ATOM 5 C LIG 1 4.108 -5.146 -6.413 0.00 0.00 +0.106 A ATOM 6 C LIG 1 4.344 -3.800 -6.696 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.892 -4.908 -3.373 0.00 0.00 +0.268 C ATOM 8 O LIG 1 1.267 -5.964 -3.427 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.883 -4.045 -2.276 0.00 0.00 -0.200 N ATOM 10 H LIG 1 2.486 -3.217 -2.295 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.137 -4.303 -1.089 0.00 0.00 +0.131 C BRANCH 11 12 ATOM 12 C LIG 1 -0.258 -3.703 -1.212 0.00 0.00 +0.079 C ATOM 13 N LIG 1 -1.063 -3.844 0.009 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -2.146 -2.869 -0.138 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -1.439 -1.644 -0.692 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.208 -2.186 -1.412 0.00 0.00 +0.019 C BRANCH 13 17 ATOM 17 C LIG 1 -1.581 -5.193 0.206 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -2.426 -5.271 1.432 0.00 0.00 +0.019 C ENDBRANCH 13 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 S LIG 1 4.815 -6.386 -7.419 0.00 0.00 +0.009 S ATOM 20 O LIG 1 4.918 -7.617 -6.647 0.00 0.00 -0.169 OA ATOM 21 O LIG 1 6.003 -5.828 -8.050 0.00 0.00 -0.169 OA BRANCH 19 22 ATOM 22 C LIG 1 3.603 -6.669 -8.689 0.00 0.00 +0.156 C ATOM 23 C LIG 1 4.059 -7.731 -9.664 0.00 0.00 +0.028 C ENDBRANCH 19 22 ENDBRANCH 5 19 BRANCH 2 24 ATOM 24 O LIG 1 2.435 -2.181 -4.035 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 2.730 -0.834 -4.399 0.00 0.00 +0.253 C ENDBRANCH 2 24 TORSDOF 7 ENDMDL MODEL 756 REMARK Name = DCSD000821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.773 -8.306 4.174 0.00 0.00 -0.004 C ATOM 2 C LIG 1 3.392 -8.487 5.389 0.00 0.00 -0.022 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 2.502 -11.631 1.477 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.487 -11.402 2.406 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.575 -10.321 3.283 0.00 0.00 -0.243 A ATOM 6 C LIG 1 2.678 -9.469 3.231 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.693 -9.698 2.302 0.00 0.00 -0.243 A ATOM 8 C LIG 1 3.605 -10.779 1.425 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 3.531 -7.394 6.383 0.00 0.00 -0.004 A ATOM 10 C LIG 1 4.654 -6.567 6.358 0.00 0.00 +0.368 A ATOM 11 C LIG 1 4.786 -5.540 7.293 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.794 -5.340 8.253 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.671 -6.167 8.278 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.539 -7.194 7.344 0.00 0.00 +0.368 A ENDBRANCH 2 9 BRANCH 1 15 ATOM 15 C LIG 1 2.222 -7.011 3.807 0.00 0.00 -0.000 A ATOM 16 C LIG 1 3.017 -6.078 3.141 0.00 0.00 -0.242 A ATOM 17 C LIG 1 2.489 -4.836 2.789 0.00 0.00 +0.277 A ATOM 18 C LIG 1 1.165 -4.527 3.103 0.00 0.00 +0.139 A ATOM 19 C LIG 1 0.370 -5.460 3.769 0.00 0.00 +0.193 A ATOM 20 C LIG 1 0.899 -6.702 4.121 0.00 0.00 -0.242 A BRANCH 18 21 ATOM 21 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.474 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.372 -2.782 3.599 0.00 0.00 +0.223 C BRANCH 22 23 ATOM 23 C LIG 1 -0.318 -1.265 3.570 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 N LIG 1 -1.387 -0.720 4.406 0.00 0.00 -0.267 NA ATOM 25 C LIG 1 -1.013 -0.781 5.819 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -1.688 0.657 4.016 0.00 0.00 +0.090 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 15 BRANCH 2 27 ATOM 27 C LIG 1 3.950 -9.816 5.876 0.00 0.00 -0.465 C ATOM 28 C LIG 1 5.406 -10.025 5.478 0.00 0.00 +0.341 C ENDBRANCH 2 27 TORSDOF 8 ENDMDL MODEL 757 REMARK Name = DCSD000824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.070 A ATOM 4 CL LIG 1 4.183 -2.401 2.852 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.159 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.297 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.747 -1.097 4.154 0.00 0.00 +0.395 C ATOM 9 O LIG 1 1.181 -2.093 4.734 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.271 -0.117 4.798 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.350 0.108 2.614 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.293 1.321 2.926 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.353 -0.601 2.863 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 758 REMARK Name = DCSD000825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.186 -2.044 4.077 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.422 -2.120 2.636 0.00 0.00 -0.266 NA ATOM 3 C LIG 1 0.330 -3.232 2.042 0.00 0.00 +0.091 C ATOM 4 C LIG 1 0.090 -3.304 0.532 0.00 0.00 +0.106 C ATOM 5 N LIG 1 0.434 -2.044 -0.132 0.00 0.00 -0.215 NA ATOM 6 H LIG 1 0.206 -2.107 -1.123 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.312 -0.938 0.473 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -0.074 -0.852 1.982 0.00 0.00 +0.091 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 -2.377 -5.044 6.224 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.090 -5.317 5.762 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.378 -4.342 5.064 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -0.953 -3.094 4.828 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -2.240 -2.820 5.290 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.953 -3.796 5.988 0.00 0.00 -0.000 A ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 759 REMARK Name = DCSD000826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.649 -0.293 -1.698 0.00 0.00 -0.311 N ATOM 2 C LIG 1 1.160 0.892 -1.577 0.00 0.00 +0.120 C ATOM 3 N LIG 1 0.917 1.547 -0.378 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.218 0.712 0.264 0.00 0.00 +0.094 C ATOM 5 C LIG 1 -0.280 0.875 1.504 0.00 0.00 -0.003 C ATOM 6 C LIG 1 -0.097 2.088 2.365 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -1.071 -0.229 2.069 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -1.284 -1.359 1.361 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -0.737 -1.519 0.020 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.018 -0.508 -0.485 0.00 0.00 +0.079 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.079 -2.422 1.977 0.00 0.00 +0.144 C ATOM 12 N LIG 1 -1.454 -3.850 2.208 0.00 0.00 -0.309 N ATOM 13 C LIG 1 -0.101 -4.229 1.852 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -2.399 -4.489 2.743 0.00 0.00 +0.079 C ATOM 15 C LIG 1 -3.469 -3.667 2.859 0.00 0.00 +0.099 C ATOM 16 C LIG 1 -4.713 -4.118 3.439 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -4.794 -5.392 3.869 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.649 -6.289 3.749 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.492 -5.859 3.207 0.00 0.00 +0.019 C ATOM 20 N LIG 1 -3.302 -2.377 2.393 0.00 0.00 -0.227 NA ENDBRANCH 8 11 BRANCH 1 21 ATOM 21 C LIG 1 0.662 -1.296 -2.759 0.00 0.00 +0.134 C BRANCH 21 25 ATOM 22 C LIG 1 -3.363 -2.013 -4.057 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.603 -3.058 -3.531 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -1.294 -2.825 -3.109 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -0.745 -1.546 -3.213 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.505 -0.502 -3.739 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -2.814 -0.735 -4.161 0.00 0.00 -0.000 A BRANCH 22 30 ATOM 28 C LIG 1 -6.239 -2.873 -6.269 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.941 -2.633 -5.819 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.720 -2.255 -4.495 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.798 -2.116 -3.620 0.00 0.00 +0.080 A ATOM 32 C LIG 1 -7.096 -2.356 -4.070 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -7.317 -2.734 -5.394 0.00 0.00 +0.000 A BRANCH 31 34 ATOM 34 C LIG 1 -5.602 -1.716 -2.213 0.00 0.00 +0.388 C ATOM 35 O LIG 1 -5.620 -0.464 -1.920 0.00 0.00 -0.241 OA ATOM 36 O LIG 1 -5.422 -2.635 -1.332 0.00 0.00 -0.241 OA ENDBRANCH 31 34 ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 2 37 ATOM 37 C LIG 1 1.962 1.512 -2.664 0.00 0.00 +0.064 C BRANCH 37 38 ATOM 38 C LIG 1 3.445 1.179 -2.514 0.00 0.00 +0.008 C ATOM 39 C LIG 1 4.304 1.840 -3.584 0.00 0.00 +0.001 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 7 ENDMDL MODEL 760 REMARK Name = DCSD000827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.012 1.927 -1.681 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 0.273 1.540 -2.894 0.00 0.00 +0.090 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.120 2.268 -0.609 0.00 0.00 +0.100 C BRANCH 3 5 ATOM 4 C LIG 1 -1.670 0.686 0.117 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -0.373 1.012 0.032 0.00 0.00 +0.000 C BRANCH 4 6 ATOM 6 C LIG 1 -2.097 -0.515 0.744 0.00 0.00 -0.064 C ATOM 7 C LIG 1 -2.461 -1.530 1.273 0.00 0.00 -0.088 C BRANCH 7 8 ATOM 8 C LIG 1 -2.908 -2.781 1.926 0.00 0.00 +0.054 C ATOM 9 C LIG 1 -4.179 -3.292 1.234 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.801 -3.838 1.812 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -3.205 -2.505 3.407 0.00 0.00 +0.013 C ENDBRANCH 7 8 ENDBRANCH 4 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 1.922 3.040 -1.998 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 3.181 2.564 -2.664 0.00 0.00 -0.006 A ATOM 14 C LIG 1 4.209 1.930 -1.947 0.00 0.00 -0.003 A ATOM 15 C LIG 1 5.371 1.505 -2.634 0.00 0.00 -0.000 A ATOM 16 C LIG 1 5.471 1.726 -4.017 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.440 2.358 -4.713 0.00 0.00 -0.000 A ATOM 18 C LIG 1 6.399 0.871 -1.917 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.282 0.659 -0.543 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.139 1.077 0.132 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.109 1.709 -0.564 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.297 2.776 -4.038 0.00 0.00 -0.003 A ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 761 REMARK Name = DCSD000828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -3.628 4.154 0.00 0.00 +0.241 A ATOM 2 N LIG 1 2.004 -3.969 5.381 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 1.006 -3.192 5.833 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 0.397 -3.554 7.388 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 0.438 -2.161 5.187 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 0.966 -1.937 3.973 0.00 0.00 +0.241 A ATOM 7 N LIG 1 1.961 -2.627 3.393 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 3.479 -4.400 3.611 0.00 0.00 -0.204 N ATOM 9 H LIG 1 3.831 -5.149 4.176 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 4.034 -4.153 2.317 0.00 0.00 +0.115 C ATOM 11 C LIG 1 5.144 -5.103 2.017 0.00 0.00 +0.025 C ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 12 ATOM 12 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.207 N ATOM 13 H LIG 1 -0.319 -0.348 3.655 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 0.891 -0.516 1.923 0.00 0.00 +0.079 C ATOM 15 C LIG 1 0.698 -1.700 0.968 0.00 0.00 +0.022 C ATOM 16 C LIG 1 2.376 -0.145 1.995 0.00 0.00 +0.022 C ATOM 17 C LIG 1 0.079 0.684 1.424 0.00 0.00 +0.022 C ENDBRANCH 12 14 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 762 REMARK Name = DCSD000829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -3.628 4.155 0.00 0.00 +0.241 A ATOM 2 N LIG 1 2.004 -3.969 5.382 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 1.006 -3.192 5.833 0.00 0.00 +0.195 A ATOM 4 N LIG 1 0.438 -2.161 5.187 0.00 0.00 -0.187 NA ATOM 5 C LIG 1 0.966 -1.937 3.973 0.00 0.00 +0.241 A ATOM 6 N LIG 1 1.961 -2.627 3.393 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.480 -4.401 3.611 0.00 0.00 -0.204 N ATOM 8 H LIG 1 3.831 -5.149 4.177 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 4.034 -4.154 2.317 0.00 0.00 +0.115 C ATOM 10 C LIG 1 5.144 -5.103 2.018 0.00 0.00 +0.025 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 S LIG 1 0.372 -3.568 7.455 0.00 0.00 -0.075 S ATOM 12 C LIG 1 0.715 -2.000 8.285 0.00 0.00 +0.077 C ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.207 N ATOM 14 H LIG 1 -0.319 -0.348 3.655 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.891 -0.516 1.923 0.00 0.00 +0.079 C ATOM 16 C LIG 1 0.698 -1.700 0.968 0.00 0.00 +0.022 C ATOM 17 C LIG 1 2.376 -0.145 1.995 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.079 0.684 1.424 0.00 0.00 +0.022 C ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 763 REMARK Name = DCSD000830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.522 -0.237 -0.552 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.375 0.733 -0.926 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.380 0.047 -2.059 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -0.034 -0.475 -1.608 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.876 0.442 -0.537 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -2.023 -0.316 0.266 0.00 0.00 +0.012 C ATOM 7 C LIG 1 -1.546 -1.757 0.856 0.00 0.00 -0.042 C ATOM 8 C LIG 1 -0.525 -2.368 0.095 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.616 -1.938 2.153 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -2.034 -1.154 3.304 0.00 0.00 +0.172 C ATOM 11 O LIG 1 -2.015 -1.521 4.465 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -2.473 0.139 2.826 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -2.448 0.450 1.486 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -3.244 -0.585 -0.671 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.158 0.994 0.346 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.098 -1.794 -0.965 0.00 0.00 -0.000 C ATOM 17 C LIG 1 1.284 1.159 -3.025 0.00 0.00 -0.002 C ATOM 18 C LIG 1 2.133 2.204 -2.856 0.00 0.00 +0.033 C ATOM 19 C LIG 1 2.884 1.978 -1.677 0.00 0.00 +0.152 C ATOM 20 O LIG 1 3.501 2.905 -1.105 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 1.499 1.096 0.186 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 764 REMARK Name = DCSD000831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.783 1.460 1.182 0.00 0.00 +0.037 C ATOM 2 C LIG 1 -0.720 -0.005 1.710 0.00 0.00 +0.146 C ATOM 3 O LIG 1 -1.862 -0.257 2.324 0.00 0.00 -0.221 OA ATOM 4 C LIG 1 -0.518 -1.057 0.591 0.00 0.00 +0.074 C ATOM 5 C LIG 1 0.852 -0.933 -0.068 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.980 -1.200 0.892 0.00 0.00 +0.197 C ATOM 7 O LIG 1 2.994 -1.797 0.545 0.00 0.00 -0.287 OA ATOM 8 C LIG 1 1.764 -0.710 2.299 0.00 0.00 +0.076 A ATOM 9 C LIG 1 2.791 -0.793 3.222 0.00 0.00 +0.199 A ATOM 10 O LIG 1 3.976 -1.217 3.204 0.00 0.00 -0.286 OA ATOM 11 C LIG 1 2.401 -0.243 4.505 0.00 0.00 +0.042 A ATOM 12 C LIG 1 1.401 0.266 4.928 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.439 0.310 3.958 0.00 0.00 -0.002 A ATOM 14 C LIG 1 1.120 -0.638 -1.383 0.00 0.00 +0.206 C ATOM 15 O LIG 1 2.255 -0.538 -1.948 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 -0.105 -0.291 -2.393 0.00 0.00 +0.233 C ATOM 17 O LIG 1 0.136 -0.680 -3.641 0.00 0.00 -0.210 OA ATOM 18 C LIG 1 -1.472 -0.932 -1.980 0.00 0.00 +0.078 C ATOM 19 C LIG 1 -2.691 -0.196 -2.447 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -2.719 1.269 -2.404 0.00 0.00 +0.195 C ATOM 21 O LIG 1 -3.910 1.690 -2.342 0.00 0.00 -0.290 OA ATOM 22 C LIG 1 -1.541 1.936 -2.411 0.00 0.00 +0.130 C ATOM 23 C LIG 1 -0.202 1.253 -2.484 0.00 0.00 +0.214 C ATOM 24 O LIG 1 0.800 1.961 -2.634 0.00 0.00 -0.288 OA ATOM 25 C LIG 1 -1.440 -0.994 -0.530 0.00 0.00 +0.004 C ATOM 26 C LIG 1 0.423 -0.102 2.708 0.00 0.00 +0.011 A ENDROOT BRANCH 19 27 ATOM 27 N LIG 1 -3.787 -0.978 -3.044 0.00 0.00 -0.265 NA ATOM 28 C LIG 1 -3.616 -1.018 -4.483 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -3.732 -2.337 -2.542 0.00 0.00 +0.090 C ENDBRANCH 19 27 BRANCH 22 30 ATOM 30 C LIG 1 -1.583 3.417 -2.359 0.00 0.00 +0.290 C ATOM 31 O LIG 1 -2.489 4.076 -2.817 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -0.474 4.086 -1.721 0.00 0.00 -0.084 NA ENDBRANCH 22 30 TORSDOF 2 ENDMDL MODEL 765 REMARK Name = DCSD000832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.904 0.760 1.555 0.00 0.00 +0.180 A ATOM 2 N LIG 1 -0.612 -0.082 1.920 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -0.405 -0.512 3.292 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.016 -0.195 0.798 0.00 0.00 +0.154 A ATOM 5 C LIG 1 1.301 -0.897 0.535 0.00 0.00 +0.302 A ATOM 6 O LIG 1 1.905 -1.473 1.423 0.00 0.00 -0.263 OA ATOM 7 N LIG 1 1.679 -0.804 -0.795 0.00 0.00 -0.152 N ATOM 8 H LIG 1 2.551 -1.253 -1.059 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.975 -0.153 -1.801 0.00 0.00 +0.354 A ATOM 10 O LIG 1 1.321 -0.080 -2.974 0.00 0.00 -0.244 OA ATOM 11 N LIG 1 -0.415 0.583 -1.454 0.00 0.00 -0.261 N ATOM 12 C LIG 1 -1.105 1.249 -2.570 0.00 0.00 +0.137 C ATOM 13 C LIG 1 -0.803 0.525 -0.230 0.00 0.00 +0.170 A ATOM 14 N LIG 1 -1.953 1.078 0.300 0.00 0.00 -0.206 NA ENDROOT TORSDOF 0 ENDMDL MODEL 766 REMARK Name = DCSD000833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.630 -0.960 0.856 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.614 -0.607 1.736 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.636 -0.246 0.972 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -0.694 0.225 1.429 0.00 0.00 +0.285 A ATOM 5 O LIG 1 -1.017 0.343 2.592 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -1.705 0.586 0.300 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -3.036 1.100 0.559 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.130 0.418 -1.153 0.00 0.00 +0.335 A ATOM 9 O LIG 1 -1.849 0.707 -2.096 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 0.356 -0.109 -1.463 0.00 0.00 -0.263 N ATOM 11 C LIG 1 0.731 -0.220 -2.879 0.00 0.00 +0.137 C ATOM 12 C LIG 1 1.087 -0.388 -0.438 0.00 0.00 +0.172 A ATOM 13 N LIG 1 2.376 -0.851 -0.416 0.00 0.00 -0.205 NA ENDROOT TORSDOF 0 ENDMDL MODEL 767 REMARK Name = DCSD000834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.159 -0.265 1.546 0.00 0.00 +0.197 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 1 4.298 -2.286 0.566 0.00 0.00 -0.001 A ATOM 3 C UNK A 1 3.986 -0.930 0.469 0.00 0.00 +0.010 A ATOM 4 C UNK A 1 4.436 -0.187 -0.623 0.00 0.00 -0.001 A ATOM 5 C UNK A 1 5.199 -0.799 -1.617 0.00 0.00 +0.018 A ATOM 6 C UNK A 1 5.511 -2.155 -1.520 0.00 0.00 +0.106 A ATOM 7 C UNK A 1 5.061 -2.899 -0.429 0.00 0.00 +0.018 A BRANCH 6 8 ATOM 8 S UNK A 1 6.467 -2.922 -2.763 0.00 0.00 +0.010 S ATOM 9 O UNK A 1 7.122 -4.095 -2.200 0.00 0.00 -0.169 OA ATOM 10 O UNK A 1 7.266 -1.892 -3.414 0.00 0.00 -0.169 OA ATOM 11 C UNK A 1 5.271 -3.511 -3.940 0.00 0.00 +0.182 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O UNK A 1 3.998 0.704 2.181 0.00 0.00 -0.216 OA ATOM 13 H UNK A 1 4.264 1.326 1.489 0.00 0.00 +0.000 HD ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C UNK A 1 1.884 0.428 1.018 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 N UNK A 1 1.233 1.139 2.102 0.00 0.00 -0.199 N ATOM 16 H UNK A 1 1.301 0.768 3.042 0.00 0.00 +0.000 HD ATOM 17 C UNK A 0 0.522 2.307 1.893 0.00 0.00 +0.272 C ATOM 18 O UNK A 0 0.368 2.853 0.802 0.00 0.00 -0.271 OA BRANCH 17 19 ATOM 19 C UNK A 0 -0.065 2.860 3.171 0.00 0.00 +0.236 C ATOM 20 CL UNK A 0 -1.825 2.919 2.986 0.00 0.00 -0.087 Cl ATOM 21 CL UNK A 0 0.605 4.479 3.427 0.00 0.00 -0.087 Cl ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 C UNK A 1 0.879 -0.524 0.358 0.00 0.00 +0.206 C BRANCH 22 23 ATOM 23 O UNK A 1 0.436 -1.528 1.263 0.00 0.00 -0.218 OA ATOM 24 H UNK A 1 -0.191 -2.086 0.776 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 768 REMARK Name = DCSD000835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.517 -1.983 -0.386 0.00 0.00 +0.213 C ATOM 2 S LIG 1 0.516 -2.537 1.186 0.00 0.00 -0.012 S ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.807 -2.792 -1.453 0.00 0.00 -0.101 N ATOM 4 H LIG 1 1.035 -3.772 -1.326 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.804 -2.438 -2.404 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N LIG 1 0.229 -0.685 -0.713 0.00 0.00 -0.101 N ATOM 7 H LIG 1 -0.000 -0.000 0.000 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.234 -0.365 -1.675 0.00 0.00 +0.000 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 769 REMARK Name = DCSD000836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 2.576 0.345 0.00 0.00 +0.200 A ATOM 2 N LIG 1 1.511 1.749 -0.094 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 0.951 0.579 -0.157 0.00 0.00 +0.186 A ATOM 4 N LIG 1 1.387 -0.666 -0.510 0.00 0.00 -0.190 N ATOM 5 H LIG 1 2.350 -0.798 -0.802 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.527 -1.754 -0.473 0.00 0.00 +0.259 A ATOM 7 N LIG 1 -0.734 -1.660 -0.105 0.00 0.00 -0.202 NA ATOM 8 C LIG 1 -1.216 -0.399 0.264 0.00 0.00 +0.140 A ATOM 9 C LIG 1 -0.452 0.711 0.258 0.00 0.00 +0.143 A ATOM 10 N LIG 1 -0.672 2.023 0.564 0.00 0.00 -0.219 NA ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 1.107 -2.935 -0.855 0.00 0.00 -0.086 N ATOM 12 H LIG 1 2.065 -2.926 -1.119 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.548 -3.757 -0.853 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 8 14 ATOM 14 S LIG 1 -2.894 -0.224 0.763 0.00 0.00 -0.028 S ATOM 15 H LIG 1 -3.226 -1.510 0.615 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 770 REMARK Name = DCSD000837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.002 -2.185 -2.769 0.00 0.00 -0.002 C ATOM 2 C LIG 1 5.277 -2.758 -1.453 0.00 0.00 -0.026 C ATOM 3 C LIG 1 6.395 -3.759 -1.433 0.00 0.00 +0.031 C ATOM 4 C LIG 1 4.595 -2.318 -0.377 0.00 0.00 -0.025 C ATOM 5 C LIG 1 4.730 -2.705 1.079 0.00 0.00 +0.091 C ATOM 6 C LIG 1 5.166 -1.499 1.953 0.00 0.00 +0.175 C ATOM 7 O LIG 1 4.353 -0.336 1.665 0.00 0.00 -0.452 OA ATOM 8 C LIG 1 3.301 -0.032 2.474 0.00 0.00 +0.320 C ATOM 9 O LIG 1 2.966 -0.626 3.490 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 2.578 1.176 1.921 0.00 0.00 +0.142 C ATOM 11 C LIG 1 1.846 0.830 0.612 0.00 0.00 +0.165 C ATOM 12 C LIG 1 2.388 1.623 -0.612 0.00 0.00 +0.058 C ATOM 13 C LIG 1 2.000 3.107 -0.537 0.00 0.00 +0.005 C ATOM 14 C LIG 1 1.921 0.968 -1.948 0.00 0.00 +0.120 C ATOM 15 C LIG 1 2.545 1.546 -3.242 0.00 0.00 +0.029 C ATOM 16 C LIG 1 2.054 0.876 -4.558 0.00 0.00 +0.010 C ATOM 17 C LIG 1 2.159 -0.648 -4.791 0.00 0.00 +0.062 C ATOM 18 C LIG 1 1.491 -1.123 -6.082 0.00 0.00 +0.008 C ATOM 19 C LIG 1 3.548 -1.226 -4.510 0.00 0.00 +0.173 C ATOM 20 O LIG 1 4.480 -1.006 -5.285 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.765 -1.998 -3.254 0.00 0.00 +0.037 C ENDROOT BRANCH 6 22 ATOM 22 C LIG 1 6.614 -1.094 1.681 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.024 0.077 2.512 0.00 0.00 +0.004 C ENDBRANCH 6 22 BRANCH 11 24 ATOM 24 O LIG 1 1.978 -0.579 0.422 0.00 0.00 -0.223 OA ATOM 25 H LIG 1 1.515 -0.788 -0.403 0.00 0.00 +0.000 HD ENDBRANCH 11 24 BRANCH 14 26 ATOM 26 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.331 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.114 -0.209 -2.078 0.00 0.00 +0.268 C ATOM 28 O LIG 1 -0.386 -0.685 -0.756 0.00 0.00 -0.328 OA ATOM 29 C LIG 1 -1.375 0.071 -0.051 0.00 0.00 +0.150 C ATOM 30 C LIG 1 -1.504 -0.542 1.341 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -2.707 0.035 -0.809 0.00 0.00 +0.196 C ATOM 32 C LIG 1 -2.553 0.548 -2.253 0.00 0.00 +0.126 C ATOM 33 C LIG 1 -1.385 -0.180 -2.937 0.00 0.00 +0.225 C BRANCH 32 34 ATOM 34 N LIG 1 -2.345 1.999 -2.300 0.00 0.00 -0.267 NA ATOM 35 C LIG 1 -1.692 2.378 -3.550 0.00 0.00 +0.090 C ATOM 36 C LIG 1 -3.620 2.699 -2.153 0.00 0.00 +0.090 C ENDBRANCH 32 34 BRANCH 33 37 ATOM 37 O LIG 1 -1.768 -1.534 -3.190 0.00 0.00 -0.216 OA ATOM 38 H LIG 1 -2.544 -1.494 -3.768 0.00 0.00 +0.000 HD ENDBRANCH 33 37 BRANCH 31 39 ATOM 39 O LIG 1 -3.694 0.788 -0.112 0.00 0.00 -0.219 OA ATOM 40 H LIG 1 -3.743 0.419 0.784 0.00 0.00 +0.000 HD ENDBRANCH 31 39 ENDBRANCH 26 27 ENDBRANCH 14 26 BRANCH 15 41 ATOM 41 C LIG 1 2.466 3.075 -3.312 0.00 0.00 +0.020 C BRANCH 41 42 ATOM 42 C LIG 1 2.872 3.614 -4.675 0.00 0.00 +0.072 C BRANCH 42 43 ATOM 43 N LIG 1 2.820 5.074 -4.738 0.00 0.00 -0.273 NA ATOM 44 C LIG 1 1.429 5.535 -4.847 0.00 0.00 +0.072 C ATOM 45 C LIG 1 1.351 7.070 -4.851 0.00 0.00 +0.016 C ATOM 46 C LIG 1 -0.097 7.539 -4.982 0.00 0.00 +0.001 C ATOM 47 C LIG 1 2.212 7.651 -5.979 0.00 0.00 +0.003 C ATOM 48 C LIG 1 3.643 7.106 -5.900 0.00 0.00 +0.016 C ATOM 49 C LIG 1 4.477 7.610 -7.076 0.00 0.00 +0.001 C ATOM 50 C LIG 1 3.634 5.569 -5.857 0.00 0.00 +0.072 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 15 41 BRANCH 5 51 ATOM 51 C LIG 1 3.393 -3.287 1.552 0.00 0.00 +0.153 C BRANCH 51 52 ATOM 52 O LIG 1 3.093 -4.415 0.755 0.00 0.00 -0.328 OA BRANCH 52 53 ATOM 53 C LIG 1 1.859 -5.017 1.133 0.00 0.00 +0.266 C ATOM 54 O LIG 1 2.050 -5.819 2.296 0.00 0.00 -0.328 OA ATOM 55 C LIG 1 0.844 -6.446 2.735 0.00 0.00 +0.151 C ATOM 56 C LIG 1 1.161 -7.168 4.041 0.00 0.00 +0.035 C ATOM 57 C LIG 1 0.320 -7.402 1.659 0.00 0.00 +0.208 C ATOM 58 C LIG 1 0.129 -6.669 0.330 0.00 0.00 +0.180 C ATOM 59 C LIG 1 1.375 -5.866 -0.042 0.00 0.00 +0.201 C BRANCH 59 60 ATOM 60 O LIG 1 2.401 -6.781 -0.424 0.00 0.00 -0.346 OA ATOM 61 C LIG 1 2.223 -7.229 -1.758 0.00 0.00 +0.174 C ENDBRANCH 59 60 BRANCH 58 62 ATOM 62 O LIG 1 -0.982 -5.779 0.459 0.00 0.00 -0.348 OA ATOM 63 C LIG 1 -1.501 -5.417 -0.810 0.00 0.00 +0.174 C ENDBRANCH 58 62 BRANCH 57 64 ATOM 64 O LIG 1 1.244 -8.467 1.447 0.00 0.00 -0.218 OA ATOM 65 H LIG 1 0.850 -9.045 0.775 0.00 0.00 +0.000 HD ENDBRANCH 57 64 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 5 51 TORSDOF 16 ENDMDL MODEL 771 REMARK Name = DCSD000838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.125 0.590 -1.481 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.397 1.422 -0.639 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 0.510 0.707 0.528 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.256 N ATOM 5 C LIG 1 1.064 1.310 1.767 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -0.388 -0.767 -0.898 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.823 -1.040 -1.015 0.00 0.00 +0.101 N ATOM 8 O LIG 1 -2.614 -0.230 -0.493 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 -2.175 -2.076 -1.614 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.138 C BRANCH 10 11 ATOM 11 C LIG 1 1.347 -2.282 1.595 0.00 0.00 +0.175 C BRANCH 11 12 ATOM 12 S LIG 1 1.377 -3.494 2.882 0.00 0.00 -0.008 S ATOM 13 O LIG 1 0.415 -4.530 2.550 0.00 0.00 -0.173 OA ATOM 14 O LIG 1 1.311 -2.801 4.157 0.00 0.00 -0.173 OA BRANCH 12 15 ATOM 15 C LIG 1 3.001 -4.202 2.738 0.00 0.00 +0.151 C ATOM 16 C LIG 1 3.229 -5.281 3.772 0.00 0.00 +0.027 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 5 ENDMDL MODEL 772 REMARK Name = DCSD000839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 -1.815 0.327 0.00 0.00 +0.161 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.186 -3.530 1.987 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.527 -2.442 1.183 0.00 0.00 +0.017 A ATOM 4 C LIG 1 4.836 -1.961 1.180 0.00 0.00 +0.057 A ATOM 5 CL LIG 1 5.295 -0.619 0.197 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 5.804 -2.567 1.981 0.00 0.00 +0.022 A ATOM 7 C LIG 1 5.463 -3.654 2.785 0.00 0.00 +0.059 A ATOM 8 CL LIG 1 6.657 -4.401 3.774 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 4.154 -4.136 2.788 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 2.023 -2.791 -0.626 0.00 0.00 -0.345 OA BRANCH 10 11 ATOM 11 C LIG 1 2.926 -2.872 -1.717 0.00 0.00 +0.170 C BRANCH 11 12 ATOM 12 C LIG 1 2.434 -3.908 -2.685 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.519 -5.269 -2.490 0.00 0.00 +0.085 A ATOM 14 CL LIG 1 3.180 -6.113 -1.149 0.00 0.00 -0.075 Cl ATOM 15 S LIG 1 1.858 -6.148 -3.801 0.00 0.00 -0.075 S ATOM 16 C LIG 1 1.455 -4.708 -4.635 0.00 0.00 +0.036 A ATOM 17 C LIG 1 1.817 -3.583 -3.927 0.00 0.00 +0.006 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 18 ATOM 18 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.142 C BRANCH 18 19 ATOM 19 N LIG 1 0.522 -0.322 0.457 0.00 0.00 -0.305 N ATOM 20 C LIG 1 -0.579 -0.611 -0.477 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -0.896 0.805 -0.857 0.00 0.00 +0.119 C ATOM 22 N LIG 1 -0.147 1.682 -0.271 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 0.701 0.946 0.520 0.00 0.00 +0.179 C ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 773 REMARK Name = DCSD000840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.471 1.802 2.044 0.00 0.00 +0.252 C ATOM 2 O LIG 1 0.492 2.430 1.610 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -0.784 1.661 3.389 0.00 0.00 -0.192 N ATOM 4 H LIG 1 -1.627 1.160 3.656 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.472 1.102 1.136 0.00 0.00 +0.136 C ATOM 6 C LIG 1 -0.834 0.665 -0.176 0.00 0.00 +0.022 C BRANCH 5 7 ATOM 7 S LIG 1 -2.832 2.269 0.801 0.00 0.00 -0.073 S ATOM 8 H LIG 1 -3.534 1.438 0.021 0.00 0.00 +0.000 HD ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 9 ATOM 9 C LIG 1 0.009 2.253 4.440 0.00 0.00 +0.229 C BRANCH 9 10 ATOM 10 C LIG 1 -0.668 1.864 5.744 0.00 0.00 +0.387 C ATOM 11 O LIG 1 -1.048 2.832 6.461 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -0.756 0.621 5.953 0.00 0.00 -0.244 OA ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 774 REMARK Name = DCSD000841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.403 2.493 0.214 0.00 0.00 -0.027 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.794 0.951 1.007 0.00 0.00 +0.121 C ATOM 3 S LIG 1 1.550 -0.479 0.137 0.00 0.00 -0.027 S BRANCH 2 4 ATOM 4 N LIG 1 2.261 1.030 2.335 0.00 0.00 -0.293 N ATOM 5 C LIG 1 2.469 2.310 3.017 0.00 0.00 +0.113 C ATOM 6 C LIG 1 2.606 -0.133 3.158 0.00 0.00 +0.113 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 S LIG 1 -0.587 2.717 0.707 0.00 0.00 -0.027 S BRANCH 7 8 ATOM 8 C LIG 1 -1.384 1.897 -0.653 0.00 0.00 +0.121 C ATOM 9 S LIG 1 -1.137 2.508 -2.211 0.00 0.00 -0.027 S BRANCH 8 10 ATOM 10 N LIG 1 -2.199 0.793 -0.329 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.412 0.298 1.034 0.00 0.00 +0.113 C ATOM 12 C LIG 1 -2.939 0.041 -1.345 0.00 0.00 +0.113 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 775 REMARK Name = DCSD000842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.183 0.185 -1.809 0.00 0.00 +0.043 C ATOM 2 C LIG 1 2.657 0.009 -1.725 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.909 1.317 -2.053 0.00 0.00 +0.168 C ATOM 4 C LIG 1 2.330 1.875 -3.418 0.00 0.00 +0.209 C ATOM 5 C LIG 1 3.858 2.029 -3.509 0.00 0.00 +0.168 C ATOM 6 C LIG 1 4.625 0.741 -3.170 0.00 0.00 +0.123 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 6.076 0.952 -3.176 0.00 0.00 -0.130 NA ATOM 8 H LIG 1 6.639 0.311 -2.665 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 6.449 1.589 -3.842 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 N LIG 1 2.293 -0.470 -0.390 0.00 0.00 -0.130 NA ATOM 11 H LIG 1 1.358 -0.325 -0.083 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.921 -1.091 0.068 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 4 13 ATOM 13 O LIG 1 1.863 1.013 -4.453 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 2.301 0.159 -4.318 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 15 ATOM 15 O LIG 1 4.240 2.501 -4.798 0.00 0.00 -0.328 OA BRANCH 15 16 ATOM 16 C LIG 1 4.224 3.919 -4.856 0.00 0.00 +0.253 C ATOM 17 O LIG 1 2.935 4.427 -5.207 0.00 0.00 -0.328 OA ATOM 18 C LIG 1 2.504 4.061 -6.520 0.00 0.00 +0.167 C ATOM 19 C LIG 1 3.476 4.600 -7.573 0.00 0.00 +0.182 C ATOM 20 C LIG 1 4.896 4.115 -7.286 0.00 0.00 +0.060 C ATOM 21 C LIG 1 5.301 4.392 -5.839 0.00 0.00 +0.151 C BRANCH 21 22 ATOM 22 N LIG 1 6.567 3.717 -5.538 0.00 0.00 -0.128 NA ATOM 23 H LIG 1 7.242 3.651 -6.266 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.782 3.538 -4.583 0.00 0.00 +0.000 HD ENDBRANCH 21 22 BRANCH 19 25 ATOM 25 O LIG 1 3.488 6.023 -7.575 0.00 0.00 -0.220 OA ATOM 26 H LIG 1 4.105 6.296 -8.273 0.00 0.00 +0.000 HD ENDBRANCH 19 25 BRANCH 18 27 ATOM 27 C LIG 1 1.095 4.618 -6.700 0.00 0.00 +0.141 C BRANCH 27 28 ATOM 28 N LIG 1 0.154 3.773 -6.045 0.00 0.00 -0.129 NA ATOM 29 H LIG 1 -0.749 4.143 -5.766 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 0.296 2.769 -6.039 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 18 27 ENDBRANCH 15 16 ENDBRANCH 5 15 BRANCH 3 31 ATOM 31 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.327 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.168 1.850 -1.081 0.00 0.00 +0.155 C ATOM 33 O LIG 1 0.084 3.250 -1.232 0.00 0.00 -0.326 OA ATOM 34 C LIG 1 -0.465 3.821 -2.423 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -1.988 3.649 -2.438 0.00 0.00 +0.202 C ATOM 36 C LIG 1 -2.395 2.170 -2.303 0.00 0.00 +0.140 C ATOM 37 C LIG 1 -1.672 1.545 -1.099 0.00 0.00 +0.115 C BRANCH 36 38 ATOM 38 N LIG 1 -2.105 1.408 -3.522 0.00 0.00 -0.127 NA ATOM 39 H LIG 1 -2.016 0.421 -3.442 0.00 0.00 +0.000 HD ATOM 40 H LIG 1 -2.211 1.873 -4.395 0.00 0.00 +0.000 HD ENDBRANCH 36 38 BRANCH 35 41 ATOM 41 O LIG 1 -2.540 4.214 -3.622 0.00 0.00 -0.219 OA ATOM 42 H LIG 1 -3.504 4.135 -3.545 0.00 0.00 +0.000 HD ENDBRANCH 35 41 BRANCH 37 43 ATOM 43 O LIG 1 -2.235 2.072 0.105 0.00 0.00 -0.216 OA ATOM 44 H LIG 1 -3.173 1.831 0.094 0.00 0.00 +0.267 HD ENDBRANCH 37 43 BRANCH 34 45 ATOM 45 C LIG 1 -0.066 5.294 -2.444 0.00 0.00 +0.214 C BRANCH 45 46 ATOM 46 O LIG 1 1.347 5.378 -2.418 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 1.577 6.323 -2.431 0.00 0.00 +0.000 HD ENDBRANCH 45 46 ENDBRANCH 34 45 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 16 ENDMDL MODEL 776 REMARK Name = DCSD000843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.338 2.577 6.114 0.00 0.00 +0.097 S ATOM 2 O LIG 1 1.558 1.213 5.674 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 2.461 3.435 6.441 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 -1.391 1.327 8.826 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -1.386 2.361 9.762 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -2.277 2.290 10.956 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -0.547 3.461 9.582 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.286 3.527 8.465 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.281 2.494 7.529 0.00 0.00 +0.127 A ATOM 10 C LIG 1 -0.558 1.393 7.709 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 0.323 3.374 4.994 0.00 0.00 -0.040 N ATOM 12 H LIG 1 0.468 4.384 4.871 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.676 2.743 4.186 0.00 0.00 +0.360 C ATOM 14 O LIG 1 -0.927 1.544 4.253 0.00 0.00 -0.247 OA ATOM 15 N LIG 1 -1.308 3.631 3.337 0.00 0.00 -0.186 N ATOM 16 H LIG 1 -1.028 4.605 3.357 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 -2.346 3.231 2.427 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 C LIG 1 -3.735 3.328 3.050 0.00 0.00 +0.024 C BRANCH 18 19 ATOM 19 C LIG 1 -4.092 4.755 3.473 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.503 4.830 4.035 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 777 REMARK Name = DCSD000844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.338 4.214 4.515 0.00 0.00 +0.174 C ATOM 2 O LIG 1 -3.930 5.291 4.479 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.060 2.155 5.908 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.905 3.108 5.341 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -5.283 3.028 5.545 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -5.815 1.994 6.316 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -4.969 1.042 6.884 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -5.537 -0.064 7.708 0.00 0.00 +0.031 C ATOM 9 C LIG 1 -3.591 1.122 6.680 0.00 0.00 -0.004 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -2.049 3.987 3.723 0.00 0.00 +0.078 C ATOM 11 C LIG 1 -1.633 5.296 3.043 0.00 0.00 +0.010 C BRANCH 10 12 ATOM 12 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.080 C BRANCH 12 13 ATOM 13 N LIG 1 -1.087 2.611 1.893 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -0.105 1.817 2.645 0.00 0.00 +0.072 C ATOM 15 C LIG 1 1.166 1.592 1.825 0.00 0.00 +0.017 C ATOM 16 C LIG 1 0.853 0.942 0.482 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -0.226 1.729 -0.252 0.00 0.00 +0.017 C ATOM 18 C LIG 1 -1.454 1.949 0.634 0.00 0.00 +0.072 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 778 REMARK Name = DCSD000847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 -0.390 2.033 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.002 -0.725 0.810 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -0.001 0.271 -0.303 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -0.595 -1.976 0.608 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.563 -2.859 1.685 0.00 0.00 +0.124 A ATOM 6 N LIG 1 -1.024 -4.131 1.866 0.00 0.00 -0.127 N ATOM 7 H LIG 1 -1.512 -4.731 1.213 0.00 0.00 +0.000 HD ATOM 8 N LIG 1 -0.758 -4.588 3.100 0.00 0.00 -0.042 NA ATOM 9 N LIG 1 -0.117 -3.625 3.754 0.00 0.00 -0.127 NA ATOM 10 C LIG 1 0.015 -2.554 2.910 0.00 0.00 +0.124 A ATOM 11 C LIG 1 0.606 -1.296 3.100 0.00 0.00 +0.022 A ENDROOT TORSDOF 0 ENDMDL MODEL 779 REMARK Name = DCSD000848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.719 1.565 0.856 0.00 0.00 +0.177 C ATOM 2 O LIG 1 0.964 1.485 -0.540 0.00 0.00 -0.328 OA ATOM 3 C LIG 1 1.041 0.151 -1.052 0.00 0.00 +0.247 C ATOM 4 O LIG 1 1.013 0.194 -2.491 0.00 0.00 -0.310 OA ATOM 5 C LIG 1 -0.377 0.141 -2.845 0.00 0.00 +0.190 C ATOM 6 O LIG 1 -1.156 -0.168 -1.681 0.00 0.00 -0.329 OA ATOM 7 C LIG 1 -0.819 1.495 -3.384 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -0.570 -0.955 -3.888 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.205 -0.663 -0.726 0.00 0.00 +0.201 C ATOM 10 C LIG 1 -0.760 -0.483 0.672 0.00 0.00 +0.179 C ATOM 11 O LIG 1 -0.057 -1.278 1.630 0.00 0.00 -0.332 OA ATOM 12 C LIG 1 -0.314 -0.625 2.884 0.00 0.00 +0.188 C ATOM 13 O LIG 1 -0.681 0.745 2.643 0.00 0.00 -0.332 OA ATOM 14 C LIG 1 0.944 -0.682 3.741 0.00 0.00 +0.061 C ATOM 15 C LIG 1 -1.476 -1.319 3.592 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -0.610 0.918 1.224 0.00 0.00 +0.177 C ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 2.344 -0.521 -0.634 0.00 0.00 +0.234 C BRANCH 17 18 ATOM 18 O LIG 1 3.424 0.322 -0.998 0.00 0.00 -0.204 OA BRANCH 18 19 ATOM 19 S LIG 1 4.962 -0.137 -0.674 0.00 0.00 +0.187 S ATOM 20 O LIG 1 5.247 -1.306 -1.485 0.00 0.00 -0.127 OA ATOM 21 O LIG 1 5.132 -0.194 0.767 0.00 0.00 -0.127 OA BRANCH 19 22 ATOM 22 N LIG 1 5.916 1.156 -1.273 0.00 0.00 +0.063 NA ATOM 23 H LIG 1 5.411 1.968 -1.648 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.731 0.901 -1.845 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 780 REMARK Name = DCSD000849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.666 -0.462 0.152 0.00 0.00 +0.082 C ATOM 2 C LIG 1 -0.507 0.150 -0.065 0.00 0.00 -0.019 C ATOM 3 C LIG 1 -0.628 1.592 -0.437 0.00 0.00 +0.031 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.748 -1.947 0.533 0.00 0.00 +0.388 C ATOM 5 O LIG 1 1.930 -2.369 0.702 0.00 0.00 -0.241 OA ATOM 6 O LIG 1 -0.343 -2.574 0.635 0.00 0.00 -0.241 OA ENDBRANCH 1 4 TORSDOF 1 ENDMDL MODEL 781 REMARK Name = DCSD000850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.403 1.758 0.567 0.00 0.00 +0.103 C ATOM 2 C LIG 1 0.690 2.054 1.882 0.00 0.00 +0.011 C ATOM 3 C LIG 1 0.822 3.527 2.264 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.330 4.450 1.140 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.048 4.137 -0.180 0.00 0.00 +0.001 C ATOM 6 C LIG 1 0.914 2.662 -0.558 0.00 0.00 +0.011 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.081 0.327 0.181 0.00 0.00 +0.364 C ATOM 8 O LIG 1 2.085 -0.433 0.083 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 -0.144 0.079 0.006 0.00 0.00 -0.246 OA ENDBRANCH 1 7 BRANCH 4 10 ATOM 10 C LIG 1 0.522 5.916 1.524 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.164 6.216 2.854 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.013 6.832 0.425 0.00 0.00 +0.000 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 782 REMARK Name = DCSD000851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.062 1.667 0.786 0.00 0.00 +0.335 C ATOM 2 O LIG 1 1.880 1.779 1.995 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.147 0.317 0.091 0.00 0.00 +0.190 C ATOM 4 C LIG 1 3.502 0.151 -0.579 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 1.902 -0.772 1.002 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 1.249 -0.640 1.757 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.221 -1.695 0.758 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.448 OA BRANCH 8 9 ATOM 9 C LIG 1 2.162 4.014 0.496 0.00 0.00 +0.209 C ATOM 10 C LIG 1 2.353 5.044 -0.596 0.00 0.00 +0.051 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 783 REMARK Name = DCSD000852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 0.214 -0.356 0.00 0.00 +0.240 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.171 1.625 -0.999 0.00 0.00 +0.393 C ATOM 3 O LIG 1 1.231 2.404 -0.670 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 3.153 1.845 -1.766 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 3.330 0.019 0.383 0.00 0.00 -0.213 OA ATOM 6 H LIG 1 3.272 -0.867 0.771 0.00 0.00 +0.404 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.932 -0.003 0.581 0.00 0.00 -0.328 C BRANCH 7 8 ATOM 8 C LIG 1 0.791 -1.369 1.271 0.00 0.00 +0.368 C ATOM 9 O LIG 1 1.651 -2.244 0.978 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -0.198 -1.450 2.057 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 2.096 -0.744 -1.560 0.00 0.00 +0.580 C BRANCH 11 12 ATOM 12 C LIG 1 0.716 -0.903 -2.210 0.00 0.00 +0.368 C ATOM 13 O LIG 1 0.225 -2.066 -2.163 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 0.247 0.150 -2.726 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 784 REMARK Name = DCSD000853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 -0.740 -0.357 0.00 0.00 +0.504 C ATOM 2 N LIG 1 1.619 -1.192 0.057 0.00 0.00 +0.132 N ATOM 3 H LIG 1 2.161 -0.709 0.768 0.00 0.00 +0.504 HD ATOM 4 H LIG 1 2.031 -2.029 -0.349 0.00 0.00 +0.132 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.306 -1.469 -1.340 0.00 0.00 +0.132 N ATOM 6 H LIG 1 0.109 -2.307 -1.742 0.00 0.00 +0.132 HD ATOM 7 H LIG 1 -1.222 -1.197 -1.685 0.00 0.00 +0.292 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.210 0.424 0.205 0.00 0.00 -0.213 N ATOM 9 C LIG 1 -1.532 0.887 -0.240 0.00 0.00 +0.142 C BRANCH 8 10 ATOM 10 C LIG 1 0.510 1.183 1.238 0.00 0.00 +0.301 C BRANCH 10 11 ATOM 11 C LIG 1 0.080 0.589 2.569 0.00 0.00 +0.404 C ATOM 12 O LIG 1 -0.469 1.401 3.367 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 0.336 -0.639 2.717 0.00 0.00 -0.242 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 785 REMARK Name = DCSD000855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.473 0.175 -1.191 0.00 0.00 -0.444 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.541 0.992 -1.401 0.00 0.00 +0.342 C ATOM 3 O LIG 1 3.608 2.177 -1.115 0.00 0.00 -0.245 OA BRANCH 2 4 ATOM 4 C LIG 1 4.653 0.245 -2.042 0.00 0.00 +0.082 A ATOM 5 C LIG 1 5.540 0.908 -2.890 0.00 0.00 +0.047 A ATOM 6 C LIG 1 6.586 0.208 -3.491 0.00 0.00 +0.176 A ATOM 7 C LIG 1 6.745 -1.156 -3.244 0.00 0.00 +0.206 A ATOM 8 C LIG 1 5.857 -1.819 -2.397 0.00 0.00 +0.176 A ATOM 9 C LIG 1 4.811 -1.119 -1.796 0.00 0.00 +0.047 A BRANCH 6 10 ATOM 10 O LIG 1 7.446 0.868 -4.316 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 7.108 0.916 -5.700 0.00 0.00 +0.253 C ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 7.766 -1.841 -3.832 0.00 0.00 -0.465 OA ATOM 13 C LIG 1 9.000 -1.901 -3.120 0.00 0.00 +0.253 C ENDBRANCH 7 12 BRANCH 8 14 ATOM 14 O LIG 1 6.001 -3.151 -2.148 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 5.052 -3.752 -1.270 0.00 0.00 +0.253 C ENDBRANCH 8 14 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 1.338 0.780 -0.579 0.00 0.00 -0.254 C BRANCH 16 17 ATOM 17 C LIG 1 0.195 -0.255 -0.397 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 18 C LIG 1 1.516 -3.549 2.081 0.00 0.00 +0.000 A ATOM 19 C LIG 1 2.056 -2.277 2.266 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.630 -1.215 1.468 0.00 0.00 +0.385 A ATOM 21 C LIG 1 0.664 -1.426 0.484 0.00 0.00 -0.006 A ATOM 22 C LIG 1 0.124 -2.699 0.298 0.00 0.00 +0.385 A ATOM 23 C LIG 1 0.550 -3.760 1.097 0.00 0.00 -0.000 A ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 N LIG 1 -0.950 0.478 0.180 0.00 0.00 -0.266 NA ATOM 25 C LIG 1 -2.101 -0.409 0.292 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -0.585 1.027 1.480 0.00 0.00 +0.276 C ENDBRANCH 17 24 BRANCH 17 27 ATOM 27 C LIG 1 -0.234 -0.766 -1.804 0.00 0.00 -0.458 C ATOM 28 C LIG 1 -0.720 0.316 -2.766 0.00 0.00 +0.002 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 786 REMARK Name = DCSD000856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.011 A BRANCH 3 8 ATOM 8 O LIG 1 3.969 -2.187 -0.062 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 3.935 -2.123 -1.486 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 3.758 -3.621 3.005 0.00 0.00 +0.253 C ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 1.746 -1.092 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 0.609 -0.485 4.647 0.00 0.00 +0.253 C ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 -1.546 -0.684 -0.317 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.768 -1.583 -1.340 0.00 0.00 +0.170 A ATOM 16 N LIG 1 -2.875 -2.348 -1.440 0.00 0.00 -0.193 NA ATOM 17 C LIG 1 -3.775 -2.176 -0.453 0.00 0.00 +0.258 A ATOM 18 N LIG 1 -3.676 -1.335 0.595 0.00 0.00 -0.210 NA ATOM 19 C LIG 1 -2.545 -0.602 0.632 0.00 0.00 +0.101 A BRANCH 15 20 ATOM 20 N LIG 1 -0.777 -1.712 -2.345 0.00 0.00 -0.107 N ATOM 21 H LIG 1 -0.948 -2.323 -3.114 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 0.024 -1.119 -2.310 0.00 0.00 +0.000 HD ENDBRANCH 15 20 BRANCH 17 23 ATOM 23 N LIG 1 -4.947 -2.960 -0.524 0.00 0.00 -0.086 N ATOM 24 H LIG 1 -5.039 -3.630 -1.260 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -5.619 -2.898 0.212 0.00 0.00 +0.000 HD ENDBRANCH 17 23 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 787 REMARK Name = DCSD000857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 -0.428 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.175 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.084 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.011 A BRANCH 3 8 ATOM 8 O LIG 1 3.969 -2.187 -0.062 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 3.935 -2.123 -1.486 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 3.758 -3.621 3.005 0.00 0.00 +0.253 C ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 1.746 -1.092 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 0.609 -0.485 4.647 0.00 0.00 +0.253 C ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 -1.546 -0.684 -0.317 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.768 -1.583 -1.340 0.00 0.00 +0.170 A ATOM 16 N LIG 1 -2.875 -2.348 -1.440 0.00 0.00 -0.193 NA ATOM 17 C LIG 1 -3.775 -2.176 -0.453 0.00 0.00 +0.258 A ATOM 18 N LIG 1 -3.676 -1.335 0.595 0.00 0.00 -0.210 NA ATOM 19 C LIG 1 -2.545 -0.602 0.632 0.00 0.00 +0.495 A BRANCH 15 20 ATOM 20 N LIG 1 -0.777 -1.712 -2.345 0.00 0.00 -0.107 N ATOM 21 H LIG 1 -0.948 -2.323 -3.114 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 0.024 -1.119 -2.310 0.00 0.00 +0.254 HD ENDBRANCH 15 20 BRANCH 17 23 ATOM 23 N LIG 1 -4.947 -2.960 -0.524 0.00 0.00 -0.086 N ATOM 24 H LIG 1 -5.039 -3.630 -1.260 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -5.619 -2.898 0.212 0.00 0.00 +0.000 HD ENDBRANCH 17 23 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 788 REMARK Name = DCSD000858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.036 3.438 -3.792 0.00 0.00 +0.236 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.777 4.507 -3.203 0.00 0.00 -0.213 OA ATOM 3 H LIG 1 2.001 4.221 -2.304 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.682 3.890 -5.210 0.00 0.00 +0.346 C ATOM 5 O LIG 1 1.041 4.951 -5.706 0.00 0.00 -0.247 OA BRANCH 4 6 ATOM 6 O LIG 1 -0.083 2.943 -5.831 0.00 0.00 -0.443 OA ATOM 7 C LIG 1 -0.478 3.250 -7.171 0.00 0.00 +0.256 C ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.258 3.230 -2.989 0.00 0.00 +0.151 C BRANCH 8 9 ATOM 9 C LIG 1 -0.002 2.780 -1.568 0.00 0.00 +0.320 C ATOM 10 O LIG 1 0.224 3.547 -0.640 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.039 1.419 -1.496 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 0.213 0.863 -0.202 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 C LIG 1 1.929 2.190 -3.803 0.00 0.00 +0.151 C BRANCH 13 14 ATOM 14 C LIG 1 2.979 2.234 -4.894 0.00 0.00 +0.320 C ATOM 15 O LIG 1 3.803 3.132 -5.012 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 2.849 1.151 -5.712 0.00 0.00 -0.444 OA ATOM 17 C LIG 1 3.774 1.087 -6.802 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 9 ENDMDL MODEL 789 REMARK Name = DCSD000859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.240 -1.104 -0.014 0.00 0.00 -0.022 C ATOM 2 C LIG 1 3.670 -2.518 0.280 0.00 0.00 +0.031 C ATOM 3 C LIG 1 4.107 -0.216 -0.539 0.00 0.00 -0.004 C ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.021 -0.062 -0.358 0.00 0.00 -0.005 C ATOM 5 C LIG 1 1.859 -0.828 0.355 0.00 0.00 -0.005 C BRANCH 4 6 ATOM 6 C LIG 1 1.399 0.591 -1.600 0.00 0.00 -0.031 C ATOM 7 C LIG 1 0.872 2.035 -1.781 0.00 0.00 +0.018 C ATOM 8 C LIG 1 1.633 2.985 -0.827 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -0.642 2.146 -1.480 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.055 2.531 -3.241 0.00 0.00 +0.004 C ATOM 11 C LIG 1 2.426 2.190 -3.796 0.00 0.00 +0.005 C ATOM 12 C LIG 1 2.627 0.682 -3.798 0.00 0.00 +0.022 C ATOM 13 C LIG 1 2.174 -0.018 -2.532 0.00 0.00 -0.048 C ATOM 14 C LIG 1 2.695 -1.436 -2.463 0.00 0.00 +0.026 C ENDBRANCH 4 6 ENDBRANCH 1 5 BRANCH 3 15 ATOM 15 C LIG 1 3.869 1.189 -0.815 0.00 0.00 -0.001 C ATOM 16 C LIG 1 4.807 1.994 -1.343 0.00 0.00 -0.005 C BRANCH 16 17 ATOM 17 C LIG 1 4.663 3.419 -1.648 0.00 0.00 -0.026 C ATOM 18 C LIG 1 5.297 3.936 -2.913 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.990 4.202 -0.778 0.00 0.00 -0.030 C BRANCH 19 20 ATOM 20 C LIG 1 3.339 3.796 0.516 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 3.936 4.567 1.701 0.00 0.00 +0.148 C BRANCH 21 22 ATOM 22 C LIG 1 3.277 4.237 3.045 0.00 0.00 +0.529 C ATOM 23 O LIG 1 3.903 5.016 4.030 0.00 0.00 -0.228 OA ATOM 24 O LIG 1 3.457 2.876 3.329 0.00 0.00 -0.228 OA ATOM 25 O LIG 1 1.913 4.554 2.983 0.00 0.00 -0.228 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 3 15 TORSDOF 7 ENDMDL MODEL 790 REMARK Name = DCSD000860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.155 1.232 -1.159 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.092 1.605 0.052 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 0.232 0.666 1.050 0.00 0.00 +0.371 C ATOM 4 O LIG 1 0.467 0.993 2.215 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 0.101 -0.685 0.725 0.00 0.00 -0.152 N ATOM 6 H LIG 1 0.210 -1.349 1.487 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.161 -1.211 -0.526 0.00 0.00 +0.285 C ATOM 8 O LIG 1 -0.266 -2.415 -0.754 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -0.310 -0.184 -1.603 0.00 0.00 +0.083 C ENDROOT TORSDOF 0 ENDMDL MODEL 791 REMARK Name = DCSD000862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.024 -3.778 5.137 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -6.317 -4.931 5.479 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -4.947 -5.008 5.230 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -4.283 -3.933 4.639 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -4.990 -2.780 4.297 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -6.360 -2.702 4.546 0.00 0.00 -0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -10.710 -4.058 4.635 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -9.335 -4.127 4.410 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -8.445 -3.697 5.394 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -8.930 -3.200 6.604 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -10.305 -3.131 6.829 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -11.195 -3.561 5.844 0.00 0.00 -0.001 A BRANCH 10 13 ATOM 13 C LIG 1 -7.999 -2.726 7.693 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -8.562 -2.877 9.029 0.00 0.00 -0.289 NA ATOM 15 N LIG 1 -8.528 -1.753 9.578 0.00 0.00 -0.218 NA ATOM 16 N LIG 1 -7.995 -0.786 8.703 0.00 0.00 -0.218 NA ATOM 17 N LIG 1 -7.694 -1.302 7.604 0.00 0.00 -0.289 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 C LIG 1 -2.808 -4.016 4.372 0.00 0.00 +0.121 C BRANCH 18 19 ATOM 19 N LIG 1 -2.021 -3.859 5.593 0.00 0.00 -0.267 N ATOM 20 C LIG 1 -1.105 -4.792 6.091 0.00 0.00 +0.226 C ATOM 21 O LIG 1 -0.459 -4.621 7.128 0.00 0.00 -0.275 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.246 -2.615 6.319 0.00 0.00 +0.179 C BRANCH 22 23 ATOM 23 C LIG 1 -0.965 -1.752 6.374 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -1.236 -0.383 7.010 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -0.317 -1.563 4.998 0.00 0.00 +0.002 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 -2.933 -2.865 7.680 0.00 0.00 +0.383 C ATOM 27 O LIG 1 -4.111 -2.412 7.777 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -2.241 -3.462 8.551 0.00 0.00 -0.244 OA ENDBRANCH 22 26 ENDBRANCH 19 22 BRANCH 20 29 ATOM 29 C LIG 1 -0.931 -6.065 5.273 0.00 0.00 +0.085 C BRANCH 29 30 ATOM 30 C LIG 1 0.087 -7.025 5.890 0.00 0.00 +0.010 C BRANCH 30 31 ATOM 31 C LIG 1 0.266 -8.275 5.028 0.00 0.00 +0.001 C ATOM 32 C LIG 1 1.306 -9.214 5.618 0.00 0.00 +0.000 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 20 29 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 10 ENDMDL MODEL 792 REMARK Name = DCSD000863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.159 -5.299 -1.056 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -4.751 -6.623 -0.892 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -3.810 -6.947 0.085 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -3.276 -5.946 0.898 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -3.684 -4.622 0.734 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -4.625 -4.299 -0.243 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.371 -8.322 0.273 0.00 0.00 +0.188 A ATOM 8 N LIG 1 -2.062 -8.433 0.740 0.00 0.00 -0.144 NA ATOM 9 N LIG 1 -1.751 -9.693 0.880 0.00 0.00 -0.209 N ATOM 10 C LIG 1 -0.414 -10.279 1.369 0.00 0.00 +0.141 A ATOM 11 N LIG 1 -0.472 -11.582 1.377 0.00 0.00 -0.233 NA ATOM 12 C LIG 1 -1.771 -11.893 0.924 0.00 0.00 +0.083 A ATOM 13 C LIG 1 -2.143 -13.332 0.824 0.00 0.00 +0.054 C ATOM 14 C LIG 1 -2.520 -10.808 0.633 0.00 0.00 +0.155 A ATOM 15 C LIG 1 -3.882 -10.613 0.145 0.00 0.00 +0.299 A ATOM 16 O LIG 1 -4.635 -11.546 -0.101 0.00 0.00 -0.263 OA ATOM 17 N LIG 1 -4.208 -9.288 -0.002 0.00 0.00 -0.186 NA BRANCH 10 18 ATOM 18 C LIG 1 0.745 -9.444 1.761 0.00 0.00 +0.066 C BRANCH 18 19 ATOM 19 C LIG 1 1.660 -9.165 0.569 0.00 0.00 +0.008 C ATOM 20 C LIG 1 2.886 -8.349 0.952 0.00 0.00 +0.001 C ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 3 7 BRANCH 5 21 ATOM 21 S LIG 1 -3.008 -3.356 1.762 0.00 0.00 +0.063 S ATOM 22 O LIG 1 -2.544 -3.975 2.984 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -3.954 -2.261 1.793 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 N LIG 1 -1.653 -2.898 0.821 0.00 0.00 -0.153 NA ATOM 25 C LIG 1 -1.963 -2.128 -0.417 0.00 0.00 +0.113 C ATOM 26 C LIG 1 -0.670 -1.557 -1.000 0.00 0.00 +0.091 C ATOM 27 N LIG 1 0.297 -2.628 -1.275 0.00 0.00 -0.270 NA ATOM 28 C LIG 1 0.606 -3.373 -0.046 0.00 0.00 +0.091 C ATOM 29 C LIG 1 -0.662 -3.979 0.555 0.00 0.00 +0.113 C BRANCH 27 30 ATOM 30 C LIG 1 1.518 -2.079 -1.864 0.00 0.00 +0.072 C ATOM 31 C LIG 1 2.483 -3.163 -2.209 0.00 0.00 +0.019 C ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 5 21 BRANCH 2 32 ATOM 32 O LIG 1 -5.285 -7.586 -1.696 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.079 -7.444 -3.099 0.00 0.00 +0.205 C ATOM 34 C LIG 1 -5.023 -8.819 -3.731 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8 ENDMDL MODEL 793 REMARK Name = DCSD000864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.439 0.651 -3.072 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.867 1.262 -3.303 0.00 0.00 +0.098 C BRANCH 2 3 ATOM 3 C LIG 1 2.769 0.221 -4.009 0.00 0.00 -0.006 A ATOM 4 C LIG 1 3.931 -0.231 -3.385 0.00 0.00 +0.037 A ATOM 5 C LIG 1 4.745 -1.168 -4.022 0.00 0.00 +0.172 A ATOM 6 C LIG 1 4.396 -1.652 -5.282 0.00 0.00 +0.172 A ATOM 7 C LIG 1 3.234 -1.200 -5.906 0.00 0.00 +0.040 A ATOM 8 C LIG 1 2.420 -0.263 -5.269 0.00 0.00 +0.000 A BRANCH 5 9 ATOM 9 O LIG 1 5.877 -1.603 -3.402 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 5.757 -2.751 -2.564 0.00 0.00 +0.253 C ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 5.183 -2.568 -5.915 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 4.754 -3.011 -7.201 0.00 0.00 +0.253 C ENDBRANCH 6 11 ENDBRANCH 2 3 BRANCH 2 13 ATOM 13 C LIG 1 1.760 2.557 -4.217 0.00 0.00 +0.017 C ATOM 14 C LIG 1 0.772 3.605 -3.671 0.00 0.00 +0.001 C ATOM 15 C LIG 1 3.106 3.253 -4.487 0.00 0.00 +0.001 C ENDBRANCH 2 13 BRANCH 2 16 ATOM 16 C LIG 1 2.385 1.672 -1.966 0.00 0.00 +0.075 C ATOM 17 N LIG 1 2.777 2.003 -0.924 0.00 0.00 -0.196 NA ENDBRANCH 2 16 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 0.404 -0.629 -2.212 0.00 0.00 +0.019 C BRANCH 18 19 ATOM 19 C LIG 1 -1.001 -1.228 -2.096 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 N LIG 1 -1.016 -2.427 -1.266 0.00 0.00 -0.271 NA ATOM 21 C LIG 1 -2.367 -2.692 -0.768 0.00 0.00 +0.090 C BRANCH 20 22 ATOM 22 C LIG 1 -0.516 -3.580 -2.018 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 C LIG 1 -0.008 -4.696 -1.108 0.00 0.00 +0.044 C BRANCH 23 24 ATOM 24 C LIG 1 0.534 -5.878 -1.873 0.00 0.00 -0.018 A ATOM 25 C LIG 1 1.884 -5.921 -2.225 0.00 0.00 +0.036 A ATOM 26 C LIG 1 2.385 -7.013 -2.935 0.00 0.00 +0.172 A ATOM 27 C LIG 1 1.536 -8.060 -3.293 0.00 0.00 +0.172 A ATOM 28 C LIG 1 0.187 -8.017 -2.941 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -0.314 -6.926 -2.231 0.00 0.00 -0.001 A BRANCH 26 30 ATOM 30 O LIG 1 3.704 -7.044 -3.272 0.00 0.00 -0.468 OA ATOM 31 C LIG 1 4.067 -6.471 -4.526 0.00 0.00 +0.253 C ENDBRANCH 26 30 BRANCH 27 32 ATOM 32 O LIG 1 2.013 -9.132 -3.986 0.00 0.00 -0.468 OA ATOM 33 C LIG 1 1.080 -10.160 -4.312 0.00 0.00 +0.253 C ENDBRANCH 27 32 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 14 ENDMDL MODEL 794 REMARK Name = DCSD000865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.097 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.098 A ATOM 4 C LIG 1 0.965 -2.140 4.757 0.00 0.00 +0.056 C ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.205 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.351 0.901 1.046 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 2.779 -0.297 3.586 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 2.808 -0.771 4.433 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 8 11 ATOM 11 C LIG 1 -0.107 0.142 -0.365 0.00 0.00 +0.173 C BRANCH 11 12 ATOM 12 O LIG 1 -0.551 1.486 -0.218 0.00 0.00 -0.349 OA BRANCH 12 13 ATOM 13 P LIG 1 -0.982 2.329 -1.569 0.00 0.00 -0.013 P ATOM 14 O LIG 1 0.280 2.358 -2.428 0.00 0.00 -0.638 OA ATOM 15 O LIG 1 -2.135 1.533 -2.173 0.00 0.00 -0.577 OA ATOM 16 O LIG 1 -1.390 3.693 -1.022 0.00 0.00 -0.577 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 TORSDOF 4 ENDMDL MODEL 795 REMARK Name = DCSD000867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.681 -4.002 4.632 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.182 -3.097 3.691 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.262 -3.555 2.761 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.846 -4.906 2.767 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.169 -5.152 1.659 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.262 -3.775 1.018 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.044 -3.377 -0.054 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.971 -2.045 -0.464 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.129 -1.135 0.197 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.655 -1.539 1.282 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.335 -5.805 3.700 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.582 -2.861 1.689 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.261 -5.343 4.637 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.504 -5.822 0.091 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.064 -6.679 -0.830 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.542 -7.749 -1.137 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.269 -6.208 -1.364 0.00 0.00 -0.235 N ATOM 19 C LIG 1 -3.844 -4.928 -0.962 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 20 C LIG 1 -4.022 -6.966 -2.353 0.00 0.00 +0.182 C ATOM 21 C LIG 1 -4.094 -6.185 -3.657 0.00 0.00 +0.034 C BRANCH 20 22 ATOM 22 C LIG 1 -5.392 -7.385 -1.793 0.00 0.00 +0.383 C ATOM 23 O LIG 1 -5.436 -7.476 -0.532 0.00 0.00 -0.244 OA ATOM 24 O LIG 1 -6.306 -7.591 -2.639 0.00 0.00 -0.244 OA ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 796 REMARK Name = DCSD000869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.148 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.036 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.016 A ATOM 7 C LIG 1 5.255 -4.665 -1.106 0.00 0.00 +0.034 C ATOM 8 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.144 A ATOM 9 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.037 A ATOM 10 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 4 12 ATOM 12 O LIG 1 0.930 -6.027 0.624 0.00 0.00 -0.424 OA BRANCH 12 13 ATOM 13 C LIG 1 0.180 -6.641 -0.390 0.00 0.00 +0.322 C ATOM 14 O LIG 1 0.190 -6.337 -1.575 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -0.656 -7.744 0.191 0.00 0.00 +0.122 C ENDBRANCH 12 13 ENDBRANCH 4 12 BRANCH 8 16 ATOM 16 O LIG 1 4.276 -2.023 -1.178 0.00 0.00 -0.424 OA BRANCH 16 17 ATOM 17 C LIG 1 4.211 -1.810 -2.562 0.00 0.00 +0.322 C ATOM 18 O LIG 1 3.483 -2.401 -3.348 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 5.182 -0.736 -2.956 0.00 0.00 +0.122 C ENDBRANCH 16 17 ENDBRANCH 8 16 TORSDOF 4 ENDMDL MODEL 797 REMARK Name = DCSD000870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.054 -0.529 1.458 0.00 0.00 +0.097 A ATOM 2 C LIG 1 -1.459 -1.331 0.431 0.00 0.00 +0.345 A ATOM 3 O LIG 1 -0.820 -1.177 -0.824 0.00 0.00 -0.421 OA ATOM 4 C LIG 1 0.176 -0.267 -1.028 0.00 0.00 +0.152 A ATOM 5 C LIG 1 0.638 0.579 -0.036 0.00 0.00 +0.073 A ATOM 6 C LIG 1 1.662 1.493 -0.301 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.220 1.551 -1.579 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.755 0.700 -2.581 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.733 -0.209 -2.307 0.00 0.00 +0.038 A ATOM 10 O LIG 1 -2.373 -2.205 0.529 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 0.028 0.485 1.287 0.00 0.00 +0.201 A ATOM 12 O LIG 1 0.398 1.211 2.202 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -1.630 -0.565 2.855 0.00 0.00 +0.061 C BRANCH 13 17 ATOM 14 C LIG 1 1.385 -1.667 5.729 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.284 -0.909 6.128 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.692 -0.552 5.198 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -0.568 -0.954 3.868 0.00 0.00 -0.018 A ATOM 18 C LIG 1 0.533 -1.712 3.469 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.509 -2.069 4.399 0.00 0.00 -0.000 A ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 C LIG 1 -2.316 0.772 3.187 0.00 0.00 +0.073 C BRANCH 20 21 ATOM 21 C LIG 1 -3.368 1.184 2.166 0.00 0.00 +0.152 C ATOM 22 O LIG 1 -3.122 1.919 1.210 0.00 0.00 -0.296 OA ATOM 23 C LIG 1 -4.766 0.679 2.413 0.00 0.00 +0.072 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 798 REMARK Name = DCSD000871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.102 -1.441 0.253 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.032 -1.416 1.290 0.00 0.00 +0.000 A ATOM 3 O LIG 1 0.951 -0.459 1.163 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.937 0.448 0.098 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.065 0.420 -0.868 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.026 1.383 -1.895 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.069 2.317 -1.935 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.050 2.311 -0.950 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.986 1.373 0.073 0.00 0.00 +0.000 A ATOM 10 O LIG 1 -0.015 -2.210 2.227 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -1.177 -0.591 -0.806 0.00 0.00 +0.000 A ATOM 12 O LIG 1 -2.072 -0.586 -1.705 0.00 0.00 -1.000 OA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -2.122 -2.536 0.501 0.00 0.00 +0.000 C BRANCH 13 17 ATOM 14 C LIG 1 -0.260 -6.416 0.335 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.423 -6.232 1.083 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.026 -4.975 1.136 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.466 -3.903 0.443 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.302 -4.087 -0.305 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.300 -5.343 -0.358 0.00 0.00 +0.000 A ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 C LIG 1 -2.866 -2.278 1.821 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -3.506 -0.898 1.893 0.00 0.00 +0.000 C ATOM 22 O LIG 1 -2.945 0.074 2.395 0.00 0.00 +0.000 OA ATOM 23 C LIG 1 -4.909 -0.789 1.354 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 799 REMARK Name = DCSD000872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C6 T A 1 -1.254 -3.647 2.716 0.00 0.00 +0.082 C ATOM 2 N1 T A 1 -0.710 -2.889 1.835 0.00 0.00 -0.256 N ATOM 3 C2 T A 1 -1.228 -2.965 0.342 0.00 0.00 +0.354 C ATOM 4 O2 T A 1 -0.636 -2.254 -0.460 0.00 0.00 -0.244 OA ATOM 5 N3 T A 1 -2.292 -3.787 0.056 0.00 0.00 -0.153 N ATOM 6 H3 T A 1 -2.630 -3.804 -0.902 0.00 0.00 +0.000 HD ATOM 7 C4 T A 1 -2.933 -4.590 0.974 0.00 0.00 +0.280 C ATOM 8 O4 T A 1 -3.934 -5.251 0.694 0.00 0.00 -0.265 OA ATOM 9 C5 T A 1 -2.308 -4.647 2.350 0.00 0.00 +0.053 C ATOM 10 C5M T A 1 -1.730 -6.045 2.574 0.00 0.00 +0.038 C ENDROOT BRANCH 2 11 ATOM 11 C1* T A 1 0.363 -1.918 2.116 0.00 0.00 +0.211 C ATOM 12 O4* T A 1 0.384 -1.316 3.421 0.00 0.00 -0.333 OA ATOM 13 C4* T A 1 1.526 -1.803 4.152 0.00 0.00 +0.180 C ATOM 14 C3* T A 1 2.090 -2.962 3.341 0.00 0.00 +0.186 C ATOM 15 C2* T A 1 1.712 -2.597 1.924 0.00 0.00 +0.089 C BRANCH 14 16 ATOM 16 O3* T A 1 1.414 -4.166 3.694 0.00 0.00 -0.220 OA ATOM 17 H3* T A 1 1.709 -4.843 3.065 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 13 18 ATOM 18 C5* T A 1 1.055 -2.221 5.539 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O5* T A 1 0.561 -1.077 6.213 0.00 0.00 -0.218 OA ATOM 20 H5* T A 1 0.268 -1.369 7.092 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 800 REMARK Name = DCSD000873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.097 A ATOM 5 CL LIG 1 1.772 -1.119 4.400 0.00 0.00 -0.079 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.206 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.228 -0.095 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.140 -2.242 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.302 0.084 2.587 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 -0.922 0.446 1.935 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 801 REMARK Name = DCSD000874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.890 1.962 -1.474 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.391 1.583 -0.230 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.650 0.583 0.112 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.706 -0.231 1.330 0.00 0.00 +0.304 C ATOM 5 O LIG 1 1.531 -0.008 2.195 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.281 -1.201 1.279 0.00 0.00 -0.150 N ATOM 7 H LIG 1 -0.343 -1.834 2.072 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.216 -1.408 0.234 0.00 0.00 +0.373 C ATOM 9 O LIG 1 -2.037 -2.322 0.341 0.00 0.00 -0.242 OA ATOM 10 N LIG 1 -1.198 -0.585 -0.890 0.00 0.00 -0.170 NA ATOM 11 C LIG 1 -0.322 0.355 -0.955 0.00 0.00 +0.191 C ATOM 12 N LIG 1 -0.113 1.273 -1.942 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 802 REMARK Name = DCSD000875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.590 1.307 3.454 0.00 0.00 +0.279 A ATOM 2 N LIG 1 -4.992 1.318 2.722 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -5.523 2.437 3.077 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -6.857 2.973 2.676 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -7.634 2.430 1.921 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -7.247 4.352 3.287 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -8.491 5.032 2.971 0.00 0.00 +0.247 C ATOM 8 C LIG 1 -6.150 4.987 4.204 0.00 0.00 +0.335 A ATOM 9 O LIG 1 -6.371 6.083 4.692 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -4.751 4.282 4.534 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -3.849 5.026 5.429 0.00 0.00 +0.305 C ATOM 12 C LIG 1 -4.532 3.128 3.993 0.00 0.00 +0.170 A ATOM 13 N LIG 1 -3.386 2.370 4.165 0.00 0.00 -0.206 NA ENDROOT BRANCH 2 14 ATOM 14 C LIG 1 -5.375 0.193 1.886 0.00 0.00 -0.339 C BRANCH 14 15 ATOM 15 C LIG 1 -4.885 0.352 0.442 0.00 0.00 +0.296 C BRANCH 15 16 ATOM 16 O LIG 1 -3.496 0.011 0.412 0.00 0.00 -0.220 OA ATOM 17 H LIG 1 -3.053 0.627 1.012 0.00 0.00 +0.000 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -5.626 -0.567 -0.527 0.00 0.00 +0.107 C BRANCH 18 19 ATOM 19 N LIG 1 -7.067 -0.286 -0.456 0.00 0.00 -0.267 NA ATOM 20 C LIG 1 -7.382 0.923 -1.210 0.00 0.00 +0.090 C BRANCH 19 21 ATOM 21 C LIG 1 -7.829 -1.424 -0.962 0.00 0.00 +0.108 C BRANCH 21 22 ATOM 22 C LIG 1 -7.911 -2.498 0.108 0.00 0.00 +0.199 C BRANCH 22 23 ATOM 23 O LIG 1 -8.684 -3.589 -0.376 0.00 0.00 -0.219 OA ATOM 24 H LIG 1 -8.711 -4.249 0.335 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 8 ENDMDL MODEL 803 REMARK Name = DCSD000876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 3 N ALA A 1 1.573 -0.950 -1.319 0.00 0.00 -0.159 N ATOM 4 H ALA A 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA ALA A 1 0.132 -0.950 -1.413 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -0.427 0.326 -0.803 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -0.455 -2.242 -0.820 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 0.335 -3.231 -0.835 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -1.640 -2.176 -0.391 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C UNK A 0 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 14 C UNK A 0 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 16 C UNK A 0 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 17 C UNK A 0 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 804 REMARK Name = DCSD000878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 1.755 -1.101 4.166 0.00 0.00 +0.057 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 1.800 -1.079 2.676 0.00 0.00 -0.020 A ATOM 6 CD1 PHE A 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 2.417 0.123 4.810 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N PHE A 1 2.285 0.033 6.287 0.00 0.00 -0.120 NA ATOM 10 H1 PHE A 1 2.940 0.537 6.823 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 1.446 -0.349 6.635 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 3.930 0.270 4.601 0.00 0.00 +0.382 C ATOM 13 OXT PHE A 1 4.323 1.367 4.115 0.00 0.00 -0.244 OA ATOM 14 O PHE A 1 4.608 -0.743 4.940 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 805 REMARK Name = DCSD000881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.833 -1.408 4.949 0.00 0.00 +0.504 C ATOM 2 N LIG 1 3.924 -2.162 4.500 0.00 0.00 +0.133 N ATOM 3 H LIG 1 4.681 -2.408 5.133 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.972 -2.543 3.560 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 1.756 -1.100 4.087 0.00 0.00 -0.063 N ATOM 6 H LIG 1 0.817 -1.141 4.503 0.00 0.00 +0.000 HD BRANCH 5 10 ATOM 7 C LIG 1 2.027 -0.311 -0.031 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.873 -0.891 0.493 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.782 -1.153 1.860 0.00 0.00 +0.037 A ATOM 10 C LIG 1 1.847 -0.835 2.703 0.00 0.00 +0.159 A ATOM 11 C LIG 1 3.002 -0.255 2.179 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.092 0.007 0.811 0.00 0.00 +0.003 A ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 N LIG 1 2.825 -1.069 6.315 0.00 0.00 -0.063 N ATOM 14 H LIG 1 3.632 -1.355 6.869 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.773 -0.392 7.011 0.00 0.00 +0.159 A ATOM 16 C LIG 1 1.559 -0.643 8.366 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.534 0.017 9.044 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.276 0.928 8.367 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -0.062 1.180 7.012 0.00 0.00 +0.003 A ATOM 20 C LIG 1 0.963 0.519 6.334 0.00 0.00 +0.037 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 806 REMARK Name = DCSD000882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.075 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.080 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.219 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.765 3.009 2.135 0.00 0.00 -0.000 A ATOM 10 C LIG 1 2.253 2.172 1.131 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.468 2.885 -0.332 0.00 0.00 +0.054 A ATOM 13 CL LIG 1 -0.360 2.836 -1.846 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -0.020 3.722 0.671 0.00 0.00 +0.011 A ATOM 15 C LIG 1 0.628 3.784 1.905 0.00 0.00 +0.001 A ENDBRANCH 1 11 BRANCH 2 16 ATOM 16 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 17 O LIG 1 4.515 3.776 -1.124 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 3.001 3.437 -2.843 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 3.083 4.818 -3.210 0.00 0.00 +0.209 C ATOM 20 C LIG 1 2.175 5.068 -4.395 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 8 21 ATOM 21 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 22 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 24 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 3 25 ATOM 25 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.185 C BRANCH 25 26 ATOM 26 O LIG 1 6.892 0.769 -0.953 0.00 0.00 -0.342 OA BRANCH 26 27 ATOM 27 C LIG 1 8.245 1.056 -1.294 0.00 0.00 +0.204 C BRANCH 27 28 ATOM 28 C LIG 1 9.148 0.675 -0.121 0.00 0.00 +0.266 C BRANCH 28 29 ATOM 29 O LIG 1 9.298 -0.750 -0.110 0.00 0.00 -0.329 OA BRANCH 29 30 ATOM 30 C LIG 1 9.648 -1.250 1.175 0.00 0.00 +0.145 C ATOM 31 C LIG 1 9.786 -2.755 1.098 0.00 0.00 +0.035 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 O LIG 1 10.392 1.384 -0.158 0.00 0.00 -0.329 OA BRANCH 32 33 ATOM 33 C LIG 1 11.194 1.125 -1.303 0.00 0.00 +0.145 C ATOM 34 C LIG 1 12.468 1.937 -1.207 0.00 0.00 +0.035 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 14 ENDMDL MODEL 807 REMARK Name = DCSD000884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.041 -0.376 -0.366 0.00 0.00 +0.248 C ATOM 2 O LIG 1 2.057 -0.716 -0.954 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -0.101 0.145 -0.918 0.00 0.00 -0.145 N ATOM 4 H LIG 1 -0.210 0.302 -1.914 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.082 0.434 -0.005 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -2.187 0.903 -0.233 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.567 0.074 1.358 0.00 0.00 +0.097 C ATOM 8 C LIG 1 0.838 -0.465 1.119 0.00 0.00 +0.097 C ENDROOT TORSDOF 0 ENDMDL MODEL 808 REMARK Name = DCSD000885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.416 -2.643 3.697 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.140 -1.404 4.316 0.00 0.00 +0.374 C ATOM 3 O LIG 1 -1.852 -0.284 3.802 0.00 0.00 -0.245 OA ATOM 4 O LIG 1 -2.962 -1.654 5.244 0.00 0.00 -0.245 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.084 -2.867 4.476 0.00 0.00 +0.374 C ATOM 6 O LIG 1 -0.153 -3.628 5.482 0.00 0.00 -0.245 OA ATOM 7 O LIG 1 0.924 -2.249 4.023 0.00 0.00 -0.245 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.286 -3.905 3.953 0.00 0.00 +0.022 C BRANCH 8 9 ATOM 9 C LIG 1 -1.693 -5.223 3.433 0.00 0.00 +0.001 C ATOM 10 C LIG 1 -2.586 -6.404 3.783 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 -1.268 -2.393 2.179 0.00 0.00 +0.022 C BRANCH 11 12 ATOM 12 C LIG 1 -2.579 -2.249 1.390 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -2.309 -2.077 -0.099 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 809 REMARK Name = DCSD000886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 6 I LIG 1 -0.842 0.371 2.958 0.00 0.00 -0.043 I ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.040 -2.227 -0.090 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.300 -2.250 0.507 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.379 -2.823 -0.166 0.00 0.00 +0.006 A ATOM 11 C LIG 1 6.198 -3.373 -1.435 0.00 0.00 +0.030 A ATOM 12 I LIG 1 7.805 -4.229 -2.436 0.00 0.00 -0.043 I ATOM 13 C LIG 1 4.937 -3.350 -2.031 0.00 0.00 +0.006 A ATOM 14 C LIG 1 3.858 -2.776 -1.359 0.00 0.00 +0.000 A ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 810 REMARK Name = DCSD000887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.825 -1.825 -2.685 0.00 0.00 -0.179 N ATOM 2 N LIG 1 1.699 -2.642 -2.423 0.00 0.00 -0.179 N ATOM 3 C LIG 1 1.067 -2.244 -1.235 0.00 0.00 +0.254 C ATOM 4 O LIG 1 0.090 -2.712 -0.669 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 1.763 -0.978 -0.793 0.00 0.00 +0.161 C ATOM 6 C LIG 1 2.851 -0.728 -1.810 0.00 0.00 +0.254 C ATOM 7 O LIG 1 3.627 0.215 -1.753 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 6.226 -3.086 -4.838 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.256 -4.014 -4.459 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.131 -3.597 -3.747 0.00 0.00 +0.017 A ATOM 11 C LIG 1 3.976 -2.252 -3.413 0.00 0.00 +0.073 A ATOM 12 C LIG 1 4.946 -1.323 -3.792 0.00 0.00 +0.017 A ATOM 13 C LIG 1 6.071 -1.740 -4.504 0.00 0.00 +0.001 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 1.038 -3.439 -3.407 0.00 0.00 +0.073 A ATOM 15 C LIG 1 0.871 -2.950 -4.703 0.00 0.00 +0.017 A ATOM 16 C LIG 1 0.226 -3.728 -5.664 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.251 -4.996 -5.330 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.084 -5.484 -4.034 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.561 -4.706 -3.073 0.00 0.00 +0.017 A ENDBRANCH 2 14 BRANCH 5 20 ATOM 20 C LIG 1 0.799 0.192 -0.724 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 0.194 0.576 -2.046 0.00 0.00 -0.034 C ATOM 22 C LIG 1 -1.113 0.665 -2.356 0.00 0.00 -0.048 C ATOM 23 C LIG 1 -2.166 0.378 -1.319 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -1.655 1.056 -3.702 0.00 0.00 +0.026 C ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 4 ENDMDL MODEL 811 REMARK Name = DCSD000888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.118 0.00 0.00 +0.131 A ATOM 2 N LIG 1 0.935 -0.281 4.781 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 1.149 -0.566 6.124 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 2.086 -1.543 6.231 0.00 0.00 +0.161 A ATOM 5 C LIG 1 2.434 -1.968 7.593 0.00 0.00 +0.076 C ATOM 6 C LIG 1 2.505 -1.919 4.982 0.00 0.00 +0.133 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.734 -0.209 0.624 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.691 -0.230 2.018 0.00 0.00 +0.060 A ATOM 10 CL LIG 1 3.769 0.822 2.871 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 12 C LIG 1 0.952 -1.906 1.939 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -0.177 -2.981 2.692 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 0.995 -1.884 0.545 0.00 0.00 +0.011 A ENDBRANCH 1 11 BRANCH 6 15 ATOM 15 C LIG 1 3.537 -2.974 4.631 0.00 0.00 +0.392 C ATOM 16 O LIG 1 3.771 -3.161 3.401 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 4.083 -3.586 5.596 0.00 0.00 -0.240 OA ENDBRANCH 6 15 TORSDOF 2 ENDMDL MODEL 812 REMARK Name = DCSD000889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 -0.955 0.206 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.770 -0.979 0.755 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -2.403 -2.193 1.029 0.00 0.00 +0.076 A ATOM 4 CL LIG 1 -3.985 -2.203 1.702 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -1.717 -3.361 0.743 0.00 0.00 +0.102 A ATOM 6 N LIG 1 -2.208 -4.653 0.958 0.00 0.00 -0.201 N ATOM 7 H LIG 1 -3.128 -4.824 1.350 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.354 -5.684 0.599 0.00 0.00 +0.311 A ATOM 9 S LIG 1 0.156 -4.994 -0.046 0.00 0.00 -0.024 S ATOM 10 O LIG 1 -1.554 -6.885 0.689 0.00 0.00 -0.258 OA ATOM 11 C LIG 1 -0.435 -3.342 0.199 0.00 0.00 +0.052 A ATOM 12 C LIG 1 0.201 -2.143 -0.077 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 813 REMARK Name = DCSD000890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.321 2.040 0.691 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.557 3.279 0.969 0.00 0.00 +0.365 C ATOM 3 O LIG 1 0.302 3.867 2.059 0.00 0.00 -0.246 OA ATOM 4 O LIG 1 1.417 3.561 0.088 0.00 0.00 -0.246 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.550 0.782 0.539 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 6 C LIG 1 1.784 -0.848 4.322 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.593 -1.273 3.735 0.00 0.00 -0.000 A ATOM 8 C LIG 1 0.193 -0.744 2.507 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.984 0.210 1.868 0.00 0.00 -0.022 A ATOM 10 C LIG 1 2.176 0.635 2.455 0.00 0.00 -0.004 A ATOM 11 C LIG 1 2.576 0.106 3.682 0.00 0.00 -0.000 A ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -1.109 2.338 -0.589 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 C LIG 1 -2.410 1.547 -0.787 0.00 0.00 +0.365 C ATOM 14 O LIG 1 -2.686 0.759 0.163 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -3.040 1.758 -1.859 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 814 REMARK Name = DCSD000891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.187 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.022 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.022 C ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.645 -2.296 -0.678 0.00 0.00 +0.374 C ATOM 6 O LIG 1 -1.937 -2.711 0.479 0.00 0.00 -0.245 OA ATOM 7 O LIG 1 -2.384 -1.791 -1.567 0.00 0.00 -0.245 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.003 -3.756 -1.684 0.00 0.00 +0.374 C ATOM 9 O LIG 1 -0.150 -3.768 -2.938 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 0.289 -4.696 -0.893 0.00 0.00 -0.245 OA ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 815 REMARK Name = DCSD000892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.028 0.180 -0.439 0.00 0.00 +0.219 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 4.219 1.734 3.587 0.00 0.00 +0.000 A ATOM 3 C LIG 1 5.312 1.055 3.050 0.00 0.00 -0.000 A ATOM 4 C LIG 1 5.250 0.553 1.750 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.095 0.731 0.987 0.00 0.00 +0.016 A ATOM 6 C LIG 1 3.003 1.411 1.525 0.00 0.00 -0.001 A ATOM 7 C LIG 1 3.064 1.912 2.825 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 4.525 1.217 -1.449 0.00 0.00 +0.016 A ATOM 9 C LIG 1 3.627 2.118 -2.021 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.080 3.063 -2.942 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.430 3.108 -3.290 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.327 2.207 -2.717 0.00 0.00 -0.000 A ATOM 13 C LIG 1 5.875 1.262 -1.796 0.00 0.00 -0.001 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 2.666 -0.406 -0.817 0.00 0.00 +0.349 C ATOM 15 O LIG 1 1.692 -0.450 -0.074 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 2.668 -0.846 -2.119 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 1.440 -1.379 -2.599 0.00 0.00 +0.172 C ATOM 18 C LIG 1 0.596 -0.269 -3.219 0.00 0.00 +0.061 C ATOM 19 C LIG 1 -0.649 -0.834 -3.901 0.00 0.00 +0.076 C ATOM 20 N LIG 1 -0.289 -1.842 -4.909 0.00 0.00 -0.271 NA ATOM 21 C LIG 1 -1.486 -2.338 -5.588 0.00 0.00 +0.090 C ATOM 22 C LIG 1 0.460 -2.954 -4.307 0.00 0.00 +0.076 C ATOM 23 C LIG 1 1.740 -2.457 -3.637 0.00 0.00 +0.061 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 O LIG 1 4.820 -1.021 -0.548 0.00 0.00 -0.340 OA BRANCH 24 25 ATOM 25 C LIG 1 4.346 -2.015 0.338 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 C LIG 1 5.450 -3.037 0.566 0.00 0.00 +0.032 C ATOM 27 C LIG 1 5.007 -4.148 1.500 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8 ENDMDL MODEL 816 REMARK Name = DCSD000894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.240 -0.878 4.890 0.00 0.00 +0.093 S ATOM 2 O LIG 1 -0.354 0.380 4.480 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 0.392 -1.177 6.302 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.728 -2.186 4.191 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.464 -1.964 3.027 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.228 -2.995 2.479 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -2.254 -4.247 3.093 0.00 0.00 +0.212 A ATOM 8 C LIG 1 -1.518 -4.468 4.257 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.754 -3.437 4.806 0.00 0.00 +0.024 A BRANCH 6 10 ATOM 10 N LIG 1 -2.969 -2.757 1.301 0.00 0.00 -0.125 N ATOM 11 H LIG 1 -3.551 -3.483 0.938 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.972 -1.839 0.905 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 13 ATOM 13 O LIG 1 -2.993 -5.267 2.573 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 -2.899 -6.061 3.121 0.00 0.00 +0.000 HD ENDBRANCH 7 13 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 N LIG 1 1.756 -1.100 4.103 0.00 0.00 -0.097 N ATOM 16 H LIG 1 2.419 -1.727 4.587 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 17 C LIG 1 1.850 -1.286 -0.110 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.304 -2.367 0.646 0.00 0.00 +0.001 A ATOM 19 C LIG 1 2.273 -2.305 2.039 0.00 0.00 +0.018 A ATOM 20 C LIG 1 1.788 -1.163 2.677 0.00 0.00 +0.091 A ATOM 21 C LIG 1 1.334 -0.083 1.920 0.00 0.00 +0.018 A ATOM 22 C LIG 1 1.365 -0.144 0.527 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 817 REMARK Name = DCSD000895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.829 -1.751 1.995 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.064 A ATOM 3 C LIG 1 1.937 -0.940 -0.099 0.00 0.00 +0.145 A ATOM 4 F LIG 1 2.016 -0.818 -1.432 0.00 0.00 -0.204 F ATOM 5 C LIG 1 0.861 -0.369 0.580 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.768 -0.489 1.967 0.00 0.00 +0.142 A ATOM 7 F LIG 1 -0.265 0.059 2.619 0.00 0.00 -0.204 F ATOM 8 C LIG 1 1.752 -1.180 2.674 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.044 -2.227 -0.097 0.00 0.00 +0.200 C ATOM 10 O LIG 1 3.913 -2.630 -1.272 0.00 0.00 -0.289 OA BRANCH 9 11 ATOM 11 C LIG 1 5.397 -2.358 0.613 0.00 0.00 +0.198 C BRANCH 11 12 ATOM 12 N LIG 1 6.502 -2.332 -0.349 0.00 0.00 -0.222 N ATOM 13 N LIG 1 6.971 -3.448 -0.899 0.00 0.00 -0.145 NA ATOM 14 C LIG 1 7.957 -2.898 -1.692 0.00 0.00 +0.221 C ATOM 15 N LIG 1 8.173 -1.616 -1.720 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 7.174 -1.123 -0.784 0.00 0.00 +0.198 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 818 REMARK Name = DCSD000896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.168 A ATOM 2 N LIG 1 2.935 -1.092 4.763 0.00 0.00 -0.192 NA ATOM 3 C LIG 1 2.815 -1.112 6.100 0.00 0.00 +0.260 A ATOM 4 N LIG 1 1.670 -1.137 6.801 0.00 0.00 -0.176 NA ATOM 5 C LIG 1 0.572 -1.143 6.028 0.00 0.00 +0.260 A ATOM 6 N LIG 1 0.537 -1.125 4.686 0.00 0.00 -0.192 NA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.917 -1.637 0.608 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.875 -1.659 2.002 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 11 C LIG 1 0.767 -0.478 1.955 0.00 0.00 +0.003 A ATOM 12 C LIG 1 0.810 -0.457 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 N LIG 1 4.015 -1.105 6.843 0.00 0.00 -0.086 N ATOM 14 H LIG 1 3.970 -1.167 7.840 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.888 -1.134 6.358 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 5 16 ATOM 16 N LIG 1 -0.672 -1.171 6.695 0.00 0.00 -0.086 N ATOM 17 H LIG 1 -0.689 -1.137 7.694 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -1.513 -1.130 6.157 0.00 0.00 +0.000 HD ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 819 REMARK Name = DCSD000897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.202 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.119 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.482 -6.716 -0.162 0.00 0.00 +0.391 C ATOM 12 O LIG 1 4.681 -6.989 -0.539 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 2.667 -7.616 0.265 0.00 0.00 -0.240 OA ENDBRANCH 7 11 BRANCH 6 14 ATOM 14 O LIG 1 5.141 -4.593 -1.076 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 5.591 -3.783 -1.360 0.00 0.00 +0.000 HD ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 820 REMARK Name = DCSD000898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.892 3.378 1.567 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.754 3.075 2.621 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.256 2.958 3.919 0.00 0.00 +0.008 A ATOM 4 C LIG 1 0.895 3.145 4.163 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.033 3.448 3.109 0.00 0.00 +0.065 A ATOM 6 C LIG 1 0.531 3.565 1.811 0.00 0.00 +0.016 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.173 2.880 2.367 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.702 2.964 1.251 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.855 2.593 3.517 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 6.266 2.381 3.397 0.00 0.00 +0.209 C ATOM 11 C LIG 1 6.838 2.078 4.765 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -1.323 3.634 3.352 0.00 0.00 -0.238 N ATOM 13 H LIG 1 -1.919 3.853 2.557 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 -1.926 3.535 4.652 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 -3.416 3.861 4.629 0.00 0.00 +0.023 C BRANCH 15 16 ATOM 16 C LIG 1 -4.056 3.783 6.016 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -5.526 4.171 5.972 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 7 ENDMDL MODEL 821 REMARK Name = DCSD000900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.137 1.689 -0.587 0.00 0.00 +0.204 C ATOM 2 O LIG 1 0.780 2.228 -1.481 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -1.079 2.669 1.325 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.191 3.297 1.887 0.00 0.00 +0.151 A ATOM 5 F LIG 1 -2.187 3.591 3.195 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -3.291 3.612 1.089 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 -4.665 4.388 1.777 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -3.279 3.300 -0.271 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -2.167 2.671 -0.832 0.00 0.00 +0.062 A ATOM 10 CL LIG 1 -2.193 2.300 -2.519 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -1.067 2.356 -0.035 0.00 0.00 +0.052 A ENDBRANCH 1 11 BRANCH 1 12 ATOM 12 C LIG 1 0.527 0.357 -0.036 0.00 0.00 +0.131 C ATOM 13 C LIG 1 1.826 0.017 -0.026 0.00 0.00 +0.090 C BRANCH 12 14 ATOM 14 C LIG 1 -0.441 -0.652 0.476 0.00 0.00 +0.346 C ATOM 15 O LIG 1 -0.190 -1.481 1.338 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.622 -0.509 -0.185 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -2.652 -1.431 0.183 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 13 18 ATOM 18 N LIG 1 2.917 0.726 -0.424 0.00 0.00 -0.238 N ATOM 19 H LIG 1 2.757 1.639 -0.782 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 4.238 0.163 -0.327 0.00 0.00 +0.093 C ATOM 21 C LIG 1 5.454 1.038 -0.238 0.00 0.00 +0.023 C ATOM 22 C LIG 1 5.023 0.229 0.950 0.00 0.00 +0.023 C ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 822 REMARK Name = DCSD000901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.074 A ATOM 2 C LIG 1 1.463 0.072 0.622 0.00 0.00 +0.074 A ATOM 3 CL LIG 1 0.960 1.504 -0.229 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 1.448 0.020 2.016 0.00 0.00 +0.080 A ATOM 5 CL LIG 1 0.920 1.408 2.928 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.854 -1.140 2.675 0.00 0.00 +0.080 A ATOM 7 CL LIG 1 1.834 -1.210 4.416 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 2.276 -2.248 1.941 0.00 0.00 +0.076 A ATOM 9 CL LIG 1 2.791 -3.708 2.734 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 2.292 -2.196 0.547 0.00 0.00 +0.096 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 0.740 -1.462 -2.191 0.00 0.00 -0.174 N ATOM 12 H LIG 1 -0.012 -1.742 -1.566 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.910 -1.003 -1.575 0.00 0.00 +0.270 C ATOM 14 O LIG 1 2.911 -0.628 -2.192 0.00 0.00 -0.268 OA BRANCH 11 21 ATOM 15 C LIG 1 1.247 -1.324 -5.851 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.024 -1.801 -6.323 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -0.975 -2.171 -5.423 0.00 0.00 +0.070 A ATOM 18 CL LIG 1 -2.465 -2.755 -6.078 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -0.751 -2.064 -4.050 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -1.983 -2.519 -2.914 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 0.472 -1.587 -3.578 0.00 0.00 +0.085 A ATOM 22 C LIG 1 1.471 -1.217 -4.479 0.00 0.00 +0.018 A ENDBRANCH 11 21 ENDBRANCH 1 13 BRANCH 10 23 ATOM 23 C LIG 1 2.738 -3.363 -0.248 0.00 0.00 +0.389 C ATOM 24 O LIG 1 3.983 -3.457 -0.548 0.00 0.00 -0.240 OA ATOM 25 O LIG 1 1.863 -4.231 -0.603 0.00 0.00 -0.240 OA ENDBRANCH 10 23 TORSDOF 3 ENDMDL MODEL 823 REMARK Name = DCSD000902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.326 -0.511 1.663 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.453 -0.783 0.796 0.00 0.00 -0.270 NA ATOM 3 C LIG 1 -3.408 0.331 0.808 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -2.008 -1.044 -0.578 0.00 0.00 +0.090 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.296 0.396 0.977 0.00 0.00 +0.084 C BRANCH 5 6 ATOM 6 S LIG 1 1.054 0.865 2.107 0.00 0.00 -0.053 S BRANCH 6 7 ATOM 7 C LIG 1 1.996 1.895 1.045 0.00 0.00 +0.312 C ATOM 8 O LIG 1 1.703 2.141 -0.118 0.00 0.00 -0.259 OA ATOM 9 N LIG 1 3.097 2.376 1.706 0.00 0.00 -0.078 N ATOM 10 H LIG 1 3.281 2.132 2.674 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.741 2.990 1.218 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -0.717 -1.819 2.195 0.00 0.00 +0.084 C BRANCH 12 13 ATOM 13 S LIG 1 -1.890 -2.910 3.064 0.00 0.00 -0.053 S BRANCH 13 14 ATOM 14 C LIG 1 -0.802 -4.193 3.561 0.00 0.00 +0.312 C ATOM 15 O LIG 1 0.398 -4.213 3.318 0.00 0.00 -0.259 OA ATOM 16 N LIG 1 -1.489 -5.156 4.254 0.00 0.00 -0.078 N ATOM 17 H LIG 1 -2.487 -5.076 4.420 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -0.990 -5.965 4.607 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 824 REMARK Name = DCSD000904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.995 -2.669 3.701 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -4.021 -1.992 2.962 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -3.020 -2.737 2.359 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -2.993 -4.143 2.493 0.00 0.00 -0.018 A ATOM 5 C LIG 1 -1.809 -4.723 1.747 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.166 -3.478 1.173 0.00 0.00 -0.018 A ATOM 7 C LIG 1 -0.030 -3.391 0.387 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.381 -2.124 -0.030 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.340 -0.976 0.338 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.487 -1.071 1.131 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -3.954 -4.819 3.223 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.895 -2.327 1.546 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.962 -4.069 3.831 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 825 REMARK Name = DCSD000905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 1.364 1.504 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.677 1.644 2.470 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -2.730 0.729 2.669 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.768 -0.431 1.894 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -3.882 -1.142 2.282 0.00 0.00 -0.250 N ATOM 6 H LIG 1 -4.164 -2.030 1.890 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -4.547 -0.472 3.274 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -5.781 -1.023 3.868 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -1.802 -0.725 0.925 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -3.859 0.690 3.536 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -4.228 1.713 4.536 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -0.767 0.198 0.745 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 826 REMARK Name = DCSD000906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.782 -0.569 1.211 0.00 0.00 +0.176 C ATOM 2 CB ALA A 1 -2.245 -2.015 1.300 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.604 0.121 2.574 0.00 0.00 +0.380 C ATOM 4 OXT ALA A 1 -0.430 0.535 2.801 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -2.630 0.195 3.306 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.207 NA ATOM 7 H ALA A 1 -3.051 -0.420 -0.372 0.00 0.00 +0.000 HD ATOM 8 C ACE A 0 -2.007 1.322 -0.250 0.00 0.00 +0.108 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 827 REMARK Name = DCSD000923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.114 -2.688 1.822 0.00 0.00 +0.028 C ATOM 2 C LIG 1 0.388 -2.284 0.337 0.00 0.00 -0.019 C ATOM 3 C LIG 1 -0.620 -1.744 -0.436 0.00 0.00 -0.011 C ATOM 4 C LIG 1 -0.361 -1.352 -1.968 0.00 0.00 +0.047 C ATOM 5 C LIG 1 0.965 -0.461 -2.000 0.00 0.00 +0.169 C ATOM 6 O LIG 1 1.478 -0.314 -3.204 0.00 0.00 -0.222 OA ATOM 7 C LIG 1 0.699 0.898 -1.347 0.00 0.00 +0.197 C ATOM 8 C LIG 1 0.410 1.097 0.136 0.00 0.00 +0.106 C ATOM 9 C LIG 1 1.373 2.252 0.641 0.00 0.00 +0.182 C ATOM 10 C LIG 1 1.297 2.619 2.137 0.00 0.00 +0.177 C ATOM 11 O LIG 1 2.399 1.705 2.325 0.00 0.00 -0.355 OA ATOM 12 C LIG 1 0.053 2.135 2.644 0.00 0.00 +0.060 C ATOM 13 C LIG 1 -1.115 1.533 2.132 0.00 0.00 +0.161 C ATOM 14 O LIG 1 -1.945 1.018 2.914 0.00 0.00 -0.223 OA ATOM 15 C LIG 1 2.707 1.765 1.007 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -1.123 1.308 0.601 0.00 0.00 +0.086 C ATOM 17 C LIG 1 -2.200 0.199 0.245 0.00 0.00 +0.186 C ATOM 18 O LIG 1 -3.392 0.519 0.122 0.00 0.00 -0.293 OA ATOM 19 C LIG 1 -1.653 2.664 -0.037 0.00 0.00 +0.010 C ATOM 20 C LIG 1 1.910 -1.248 -1.189 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -1.570 -0.611 -2.664 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -0.214 -2.733 -2.749 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -1.863 -1.270 0.157 0.00 0.00 +0.227 C ATOM 24 O LIG 1 -2.772 -2.135 0.248 0.00 0.00 -0.211 OA ATOM 25 C LIG 1 1.763 -2.241 -0.191 0.00 0.00 +0.172 C ATOM 26 O LIG 1 2.743 -2.640 0.473 0.00 0.00 -0.219 OA ENDROOT BRANCH 7 27 ATOM 27 O LIG 1 0.527 2.008 -2.156 0.00 0.00 -0.447 OA BRANCH 27 28 ATOM 28 C LIG 1 -0.772 2.244 -2.489 0.00 0.00 +0.341 C ATOM 29 O LIG 1 -1.773 1.619 -2.172 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 -0.811 3.444 -3.333 0.00 0.00 +0.076 A ATOM 31 C LIG 1 -1.897 3.979 -3.854 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.962 5.109 -4.666 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -0.931 5.678 -4.938 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.297 5.230 -4.461 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.324 4.246 -3.758 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 7 27 BRANCH 9 36 ATOM 36 O LIG 1 1.472 3.380 -0.245 0.00 0.00 -0.451 OA BRANCH 36 37 ATOM 37 C LIG 1 2.453 4.249 0.061 0.00 0.00 +0.318 C ATOM 38 O LIG 1 3.276 4.253 0.957 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 2.548 5.437 -0.882 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 9 36 TORSDOF 5 ENDMDL MODEL 828 REMARK Name = DCSD000924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.201 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.151 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.141 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.283 1.615 3.672 0.00 0.00 +0.031 C ATOM 12 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -7.580 -3.418 6.228 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.711 -2.271 5.445 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.687 -1.901 4.574 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.400 -3.824 5.270 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.425 -4.194 6.141 0.00 0.00 +0.000 A ENDBRANCH 1 16 BRANCH 8 19 ATOM 19 O LIG 1 0.193 0.049 -0.190 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 0.439 -0.980 -1.147 0.00 0.00 +0.253 C ENDBRANCH 8 19 TORSDOF 2 ENDMDL MODEL 829 REMARK Name = DCSD000926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.447 OA BRANCH 13 15 ATOM 14 C LIG 1 -2.057 1.832 3.041 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.180 A ATOM 16 C LIG 1 -0.204 1.241 4.489 0.00 0.00 +0.232 A ATOM 17 C LIG 1 -0.914 1.703 5.595 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -2.192 2.225 5.407 0.00 0.00 +0.152 A ATOM 19 O LIG 1 -2.886 2.685 6.545 0.00 0.00 -0.421 OA ATOM 20 C LIG 1 -4.166 3.221 6.451 0.00 0.00 +0.346 A ATOM 21 O LIG 1 -4.776 3.623 7.436 0.00 0.00 -0.244 OA ATOM 22 C LIG 1 -4.763 3.285 5.104 0.00 0.00 +0.082 A ATOM 23 C LIG 1 -4.113 2.852 4.021 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -2.776 2.297 4.145 0.00 0.00 +0.038 A BRANCH 16 25 ATOM 25 O LIG 1 1.047 0.730 4.662 0.00 0.00 -0.283 OA ATOM 26 H LIG 1 1.293 0.758 5.599 0.00 0.00 +0.000 HD ENDBRANCH 16 25 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 3 27 ATOM 27 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 8 ENDMDL MODEL 830 REMARK Name = DCSD000927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 2.620 5.539 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -0.032 1.964 4.277 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 0.947 0.923 4.277 0.00 0.00 +0.180 C ATOM 4 C LIG 1 0.559 -0.170 5.278 0.00 0.00 +0.214 C ATOM 5 C LIG 1 0.356 0.421 6.674 0.00 0.00 +0.220 C ATOM 6 C LIG 1 -0.564 1.639 6.630 0.00 0.00 +0.241 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.583 -1.157 5.359 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 2.381 -0.702 5.672 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.229 -0.580 7.509 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -1.074 -0.817 7.099 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.512 2.287 7.900 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 0.411 2.545 8.039 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -1.119 3.651 5.468 0.00 0.00 -0.312 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.786 4.615 4.480 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -1.347 4.175 3.148 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -0.673 4.494 1.969 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.190 4.088 0.739 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.381 3.365 0.687 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.055 3.046 1.866 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.538 3.451 3.096 0.00 0.00 -0.001 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 C LIG 1 -1.286 5.939 4.876 0.00 0.00 +0.107 C ATOM 22 N LIG 1 -1.679 6.985 5.190 0.00 0.00 -0.193 NA ENDBRANCH 14 21 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 1.039 0.396 2.861 0.00 0.00 +0.177 C BRANCH 23 24 ATOM 24 O LIG 1 -0.220 -0.139 2.485 0.00 0.00 -0.326 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.189 -0.652 1.153 0.00 0.00 +0.270 C ATOM 26 O LIG 1 0.429 -1.938 1.146 0.00 0.00 -0.326 OA ATOM 27 C LIG 1 -0.233 -2.869 2.004 0.00 0.00 +0.183 C ATOM 28 C LIG 1 -1.670 -3.101 1.526 0.00 0.00 +0.214 C ATOM 29 C LIG 1 -2.430 -1.777 1.432 0.00 0.00 +0.220 C ATOM 30 C LIG 1 -1.630 -0.736 0.651 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 -2.367 -3.947 2.438 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 -2.381 -3.483 3.289 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 -3.671 -2.013 0.764 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 -4.125 -1.158 0.722 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 -1.633 -1.108 -0.727 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 -1.120 -0.432 -1.195 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 0.591 -4.153 1.995 0.00 0.00 +0.214 C BRANCH 37 38 ATOM 38 O LIG 1 1.902 -3.850 2.437 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 2.407 -4.681 2.423 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 15 ENDMDL MODEL 831 REMARK Name = DCSD000928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.113 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.205 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.202 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.163 6.984 -1.928 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 14 C LIG 1 2.018 6.993 0.200 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.763 8.357 0.057 0.00 0.00 +0.042 A ATOM 16 C LIG 1 2.208 9.034 -1.079 0.00 0.00 +0.196 A ATOM 17 C LIG 1 2.909 8.347 -2.071 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 1.960 10.365 -1.218 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 1.467 10.697 -0.451 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 4.512 0.057 -0.129 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 5.247 0.684 -0.220 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.230 -0.150 0.023 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 -0.010 -1.089 0.124 0.00 0.00 +0.000 HD ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 832 REMARK Name = DCSD000929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -2.760 2.294 4.172 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.196 A ATOM 16 C LIG 1 -0.901 1.698 5.595 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -0.197 1.238 4.483 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.040 A BRANCH 15 20 ATOM 20 O LIG 1 -2.869 2.677 6.525 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 -3.739 3.013 6.257 0.00 0.00 +0.000 HD ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 22 23 ATOM 23 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8 ENDMDL MODEL 833 REMARK Name = DCSD000930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.754 0.685 -2.873 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.431 0.566 -2.096 0.00 0.00 -0.001 C ATOM 3 C LIG 1 1.251 0.111 -0.645 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.329 -0.217 -0.204 0.00 0.00 +0.163 C ATOM 5 O LIG 1 -0.702 -1.454 -0.886 0.00 0.00 -0.220 OA ATOM 6 O LIG 1 -0.785 -2.585 0.073 0.00 0.00 -0.197 OA ATOM 7 C LIG 1 0.357 -2.565 0.955 0.00 0.00 +0.221 C ATOM 8 O LIG 1 0.186 -1.489 1.895 0.00 0.00 -0.313 OA ATOM 9 C LIG 1 1.594 -2.281 0.226 0.00 0.00 +0.059 C ATOM 10 C LIG 1 0.410 -3.896 1.727 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -0.531 -0.374 1.328 0.00 0.00 +0.292 C ATOM 12 O LIG 1 -0.152 0.834 1.990 0.00 0.00 -0.311 OA ATOM 13 C LIG 1 -0.815 1.962 1.569 0.00 0.00 +0.236 C ATOM 14 C LIG 1 -1.498 2.035 0.293 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -2.453 3.238 0.012 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -1.369 0.882 -0.676 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -0.891 1.354 -1.978 0.00 0.00 -0.001 C ATOM 18 C LIG 1 1.974 -1.139 -0.402 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.294 1.218 -2.621 0.00 0.00 -0.000 C ENDROOT BRANCH 13 20 ATOM 20 O LIG 1 -0.726 3.114 2.312 0.00 0.00 -0.328 OA ATOM 21 C LIG 1 -0.469 2.816 3.648 0.00 0.00 +0.177 C ENDBRANCH 13 20 TORSDOF 1 ENDMDL MODEL 834 REMARK Name = DCSD000931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.116 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.243 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.273 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.241 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.083 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 7 18 ATOM 18 O LIG 1 4.520 0.068 -0.130 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 5.247 0.703 -0.221 0.00 0.00 +0.000 HD ENDBRANCH 7 18 BRANCH 8 20 ATOM 20 O LIG 1 2.225 -1.391 0.098 0.00 0.00 -0.280 OA ATOM 21 H LIG 1 1.333 -1.766 0.164 0.00 0.00 +0.000 HD ENDBRANCH 8 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.239 -0.138 0.023 0.00 0.00 -0.283 OA ATOM 23 H LIG 1 -1.012 0.445 -0.022 0.00 0.00 +0.000 HD ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 835 REMARK Name = DCSD000932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.586 -0.033 -1.401 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.511 -1.035 -1.110 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.727 -1.082 -1.793 0.00 0.00 -0.001 A ATOM 4 C LIG 1 3.016 -0.127 -2.767 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.091 0.875 -3.059 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.875 0.922 -2.376 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 2.372 1.806 -4.010 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.249 1.642 -4.393 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 1.198 -2.069 -0.056 0.00 0.00 +0.044 C BRANCH 9 10 ATOM 10 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.077 C BRANCH 10 11 ATOM 11 N LIG 1 1.373 -2.673 2.350 0.00 0.00 -0.270 NA ATOM 12 C LIG 1 2.244 -2.499 3.511 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -0.032 -2.617 2.752 0.00 0.00 +0.090 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 836 REMARK Name = DCSD000934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.205 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.113 A ATOM 5 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.205 A ATOM 6 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.202 A ATOM 8 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.155 A ATOM 10 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -9.733 -2.943 7.118 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 5 20 ATOM 20 O LIG 1 -2.277 1.505 3.594 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -2.974 1.223 4.207 0.00 0.00 +0.000 HD ENDBRANCH 5 20 BRANCH 7 22 ATOM 22 O LIG 1 0.194 0.049 -0.189 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.581 0.928 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 7 22 TORSDOF 4 ENDMDL MODEL 837 REMARK Name = DCSD000935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.697 0.940 -1.529 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -0.571 -0.003 -0.968 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.516 -0.111 0.640 0.00 0.00 +0.028 C ATOM 4 C LIG 1 0.823 -0.914 0.768 0.00 0.00 +0.151 C ATOM 5 O LIG 1 1.302 -1.220 1.884 0.00 0.00 -0.223 OA ATOM 6 C LIG 1 1.655 -0.374 -0.270 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.163 1.318 0.949 0.00 0.00 +0.002 C ATOM 8 C LIG 1 0.668 1.790 -0.042 0.00 0.00 -0.004 C ATOM 9 C LIG 1 -1.743 -0.729 1.318 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.892 0.673 -1.015 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -0.651 -1.371 -1.735 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 838 REMARK Name = DCSD000936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.525 4.222 1.053 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.354 4.363 0.314 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.435 3.305 0.226 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.699 2.073 0.897 0.00 0.00 +0.081 A ATOM 5 N LIG 1 1.854 1.023 0.848 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 0.750 1.225 0.123 0.00 0.00 +0.095 A ATOM 7 C LIG 1 -0.314 0.267 -0.091 0.00 0.00 +0.080 C ATOM 8 N LIG 1 -1.214 0.792 -0.833 0.00 0.00 -0.290 N ATOM 9 C LIG 1 -0.926 2.181 -1.252 0.00 0.00 +0.137 C ATOM 10 C LIG 1 -2.463 -0.025 -1.221 0.00 0.00 +0.260 C ATOM 11 O LIG 1 -3.268 0.534 -1.949 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -2.576 -1.436 -0.676 0.00 0.00 +0.076 C ATOM 13 C LIG 1 -2.668 -2.420 -1.826 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -2.783 -3.784 -1.378 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 -1.953 -4.264 -0.417 0.00 0.00 +0.349 C ATOM 16 O LIG 1 -1.647 -5.454 -0.387 0.00 0.00 -0.247 OA ATOM 17 C LIG 1 -1.537 -3.291 0.685 0.00 0.00 +0.233 C ATOM 18 C LIG 1 -1.406 -1.870 0.180 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -0.344 -1.087 0.455 0.00 0.00 +0.017 C ATOM 20 C LIG 1 0.390 2.373 -0.569 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.878 1.966 1.626 0.00 0.00 +0.019 A ATOM 22 C LIG 1 1.249 3.442 -0.519 0.00 0.00 +0.001 A ATOM 23 C LIG 1 4.787 3.025 1.708 0.00 0.00 +0.002 A ENDROOT BRANCH 17 24 ATOM 24 O LIG 1 -0.280 -3.772 1.163 0.00 0.00 -0.210 OA ATOM 25 H LIG 1 -0.433 -4.678 1.470 0.00 0.00 +0.000 HD ENDBRANCH 17 24 BRANCH 17 26 ATOM 26 C LIG 1 -2.544 -3.387 1.837 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -2.134 -2.540 2.994 0.00 0.00 +0.004 C ENDBRANCH 17 26 TORSDOF 2 ENDMDL MODEL 839 REMARK Name = DCSD000937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.483 4.180 -3.138 0.00 0.00 -0.201 N ATOM 2 H LIG 1 -1.371 4.146 -2.129 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.752 4.084 -3.683 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.021 4.134 -4.881 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.291 4.354 -3.936 0.00 0.00 +0.142 C BRANCH 5 7 ATOM 6 C LIG 1 0.167 2.573 -5.642 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.315 3.041 -4.336 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.028 2.288 -3.403 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.593 1.069 -3.775 0.00 0.00 +0.177 A ATOM 10 C LIG 1 1.445 0.601 -5.081 0.00 0.00 +0.229 A ATOM 11 C LIG 1 0.732 1.353 -6.014 0.00 0.00 +0.045 A BRANCH 9 12 ATOM 12 O LIG 1 2.287 0.343 -2.854 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 1.547 -0.600 -2.081 0.00 0.00 +0.253 C ENDBRANCH 9 12 BRANCH 10 14 ATOM 14 O LIG 1 1.992 -0.589 -5.457 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 1.799 -0.766 -6.391 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 C LIG 1 -3.833 3.911 -2.635 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 C LIG 1 -3.638 2.649 -1.795 0.00 0.00 +0.010 C BRANCH 17 18 ATOM 18 C LIG 1 -3.584 1.380 -2.654 0.00 0.00 +0.005 C BRANCH 18 19 ATOM 19 C LIG 1 -3.323 0.106 -1.843 0.00 0.00 +0.026 C BRANCH 19 20 ATOM 20 C LIG 1 -3.291 -1.137 -2.685 0.00 0.00 -0.031 C ATOM 21 C LIG 1 -2.236 -1.962 -2.755 0.00 0.00 -0.031 C BRANCH 21 22 ATOM 22 C LIG 1 -2.208 -3.214 -3.595 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -1.100 -3.120 -4.645 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -2.004 -4.441 -2.708 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 10 ENDMDL MODEL 840 REMARK Name = DCSD000938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.647 -3.914 -2.068 0.00 0.00 -0.446 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.302 -3.042 -1.456 0.00 0.00 +0.205 C ATOM 3 C LIG 1 1.678 -3.709 -1.512 0.00 0.00 +0.222 C ATOM 4 C LIG 1 2.730 -2.919 -0.731 0.00 0.00 +0.189 C ATOM 5 C LIG 1 2.285 -2.634 0.702 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.907 -1.987 0.780 0.00 0.00 +0.225 C ATOM 7 C LIG 1 -0.138 -2.760 -0.020 0.00 0.00 +0.088 C BRANCH 6 8 ATOM 8 C LIG 1 0.963 -0.548 0.287 0.00 0.00 +0.392 C ATOM 9 O LIG 1 2.105 -0.160 -0.085 0.00 0.00 -0.243 OA ATOM 10 O LIG 1 -0.136 0.073 0.313 0.00 0.00 -0.243 OA ENDBRANCH 6 8 BRANCH 3 11 ATOM 11 O LIG 1 2.103 -3.776 -2.876 0.00 0.00 -0.216 OA ATOM 12 H LIG 1 2.167 -2.861 -3.185 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 4 13 ATOM 13 O LIG 1 3.942 -3.670 -0.675 0.00 0.00 -0.220 OA ATOM 14 H LIG 1 4.585 -3.118 -0.204 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 6 15 ATOM 15 O LIG 1 0.495 -1.902 2.140 0.00 0.00 -0.214 OA ATOM 16 H LIG 1 -0.374 -1.471 2.141 0.00 0.00 +0.000 HD ENDBRANCH 6 15 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.689 -3.302 -2.698 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -1.885 -2.101 -2.787 0.00 0.00 -0.245 OA BRANCH 17 20 ATOM 19 C LIG 1 -3.664 -4.013 -3.938 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -2.559 -4.359 -3.263 0.00 0.00 +0.082 C BRANCH 19 22 ATOM 21 C LIG 1 -4.623 -6.298 -4.128 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.601 -4.969 -4.554 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.468 -4.546 -5.561 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -6.357 -5.450 -6.143 0.00 0.00 +0.234 A ATOM 25 C LIG 1 -6.378 -6.778 -5.717 0.00 0.00 +0.234 A ATOM 26 C LIG 1 -5.511 -7.202 -4.710 0.00 0.00 +0.045 A BRANCH 24 27 ATOM 27 O LIG 1 -7.199 -5.025 -7.126 0.00 0.00 -0.283 OA ATOM 28 H LIG 1 -7.058 -4.082 -7.304 0.00 0.00 +0.000 HD ENDBRANCH 24 27 BRANCH 25 29 ATOM 29 O LIG 1 -7.241 -7.671 -6.277 0.00 0.00 -0.283 OA ATOM 30 H LIG 1 -7.129 -8.545 -5.871 0.00 0.00 +0.000 HD ENDBRANCH 25 29 ENDBRANCH 19 22 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 841 REMARK Name = DCSD000939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.007 C ATOM 8 C LIG 1 1.007 -0.281 4.900 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 1.024 -0.359 6.434 0.00 0.00 +0.388 C ATOM 10 O LIG 1 0.288 0.455 7.059 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 1.795 -1.251 6.895 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 842 REMARK Name = DCSD000940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -9.695 4.260 -3.975 0.00 0.00 -0.034 C ATOM 2 C LIG 1 -9.272 4.391 -5.248 0.00 0.00 -0.048 C ATOM 3 C LIG 1 -9.910 3.708 -6.427 0.00 0.00 +0.026 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -8.032 5.209 -5.558 0.00 0.00 +0.026 C BRANCH 4 5 ATOM 5 C LIG 1 -8.271 6.419 -6.472 0.00 0.00 +0.030 C BRANCH 5 6 ATOM 6 C LIG 1 -9.261 7.392 -5.897 0.00 0.00 -0.034 C ATOM 7 C LIG 1 -10.389 7.870 -6.458 0.00 0.00 -0.048 C ATOM 8 C LIG 1 -10.915 7.482 -7.812 0.00 0.00 +0.026 C BRANCH 7 9 ATOM 9 C LIG 1 -11.242 8.864 -5.695 0.00 0.00 +0.026 C BRANCH 9 10 ATOM 10 C LIG 1 -12.679 8.374 -5.504 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 -13.510 9.402 -4.788 0.00 0.00 -0.034 C ATOM 12 C LIG 1 -14.286 10.356 -5.339 0.00 0.00 -0.048 C ATOM 13 C LIG 1 -14.388 10.474 -6.837 0.00 0.00 +0.026 C BRANCH 12 14 ATOM 14 C LIG 1 -15.155 11.313 -4.551 0.00 0.00 +0.026 C BRANCH 14 15 ATOM 15 C LIG 1 -14.502 12.671 -4.250 0.00 0.00 +0.030 C BRANCH 15 16 ATOM 16 C LIG 1 -13.318 12.568 -3.327 0.00 0.00 -0.034 C ATOM 17 C LIG 1 -12.049 12.949 -3.571 0.00 0.00 -0.048 C ATOM 18 C LIG 1 -11.577 13.568 -4.859 0.00 0.00 +0.026 C BRANCH 17 19 ATOM 19 C LIG 1 -11.000 12.845 -2.478 0.00 0.00 +0.026 C BRANCH 19 20 ATOM 20 C LIG 1 -10.331 14.178 -2.114 0.00 0.00 +0.030 C BRANCH 20 21 ATOM 21 C LIG 1 -9.284 14.036 -1.042 0.00 0.00 -0.034 C ATOM 22 C LIG 1 -7.995 14.425 -1.083 0.00 0.00 -0.048 C ATOM 23 C LIG 1 -7.107 14.232 0.118 0.00 0.00 +0.026 C BRANCH 22 24 ATOM 24 C LIG 1 -7.334 15.098 -2.266 0.00 0.00 +0.026 C BRANCH 24 25 ATOM 25 C LIG 1 -6.180 14.259 -2.829 0.00 0.00 +0.030 C BRANCH 25 26 ATOM 26 C LIG 1 -6.653 12.899 -3.262 0.00 0.00 -0.034 C ATOM 27 C LIG 1 -7.076 12.517 -4.483 0.00 0.00 -0.048 C ATOM 28 C LIG 1 -7.145 13.413 -5.689 0.00 0.00 +0.026 C BRANCH 27 29 ATOM 29 C LIG 1 -7.544 11.092 -4.714 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -6.708 10.330 -5.750 0.00 0.00 +0.030 C BRANCH 30 31 ATOM 31 C LIG 1 -5.255 10.241 -5.368 0.00 0.00 -0.034 C ATOM 32 C LIG 1 -4.648 9.296 -4.627 0.00 0.00 -0.048 C ATOM 33 C LIG 1 -5.443 8.151 -4.056 0.00 0.00 +0.026 C ATOM 34 C LIG 1 -3.186 9.269 -4.283 0.00 0.00 +0.026 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 BRANCH 1 35 ATOM 35 C LIG 1 -9.113 4.908 -2.748 0.00 0.00 +0.030 C BRANCH 35 36 ATOM 36 C LIG 1 -8.031 4.056 -2.067 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -6.084 4.944 -0.807 0.00 0.00 -0.034 C ATOM 38 C LIG 1 -7.405 4.682 -0.835 0.00 0.00 -0.048 C ATOM 39 C LIG 1 -8.331 4.905 0.328 0.00 0.00 +0.026 C BRANCH 37 40 ATOM 40 C LIG 1 -5.284 5.490 0.342 0.00 0.00 +0.030 C BRANCH 40 41 ATOM 41 C LIG 1 -4.748 4.362 1.228 0.00 0.00 +0.026 C BRANCH 41 43 ATOM 42 C LIG 1 -4.423 5.134 3.563 0.00 0.00 -0.034 C ATOM 43 C LIG 1 -3.874 4.864 2.362 0.00 0.00 -0.048 C ATOM 44 C LIG 1 -2.409 4.975 2.039 0.00 0.00 +0.026 C BRANCH 42 45 ATOM 45 C LIG 1 -3.735 5.563 4.830 0.00 0.00 +0.030 C BRANCH 45 46 ATOM 46 C LIG 1 -4.314 6.853 5.425 0.00 0.00 +0.026 C BRANCH 46 48 ATOM 47 C LIG 1 -5.181 8.413 3.618 0.00 0.00 -0.030 C ATOM 48 C LIG 1 -4.235 8.056 4.509 0.00 0.00 -0.048 C ATOM 49 C LIG 1 -3.018 8.925 4.696 0.00 0.00 +0.026 C BRANCH 47 50 ATOM 50 C LIG 1 -5.202 9.623 2.729 0.00 0.00 +0.055 C BRANCH 50 59 ATOM 51 C LIG 1 -7.286 10.994 3.087 0.00 0.00 +0.020 C ATOM 52 C LIG 1 -6.756 11.802 4.241 0.00 0.00 +0.034 C ATOM 53 C LIG 1 -8.694 11.319 2.705 0.00 0.00 +0.228 C ATOM 54 O LIG 1 -9.352 12.153 3.322 0.00 0.00 -0.284 OA ATOM 55 C LIG 1 -9.294 10.604 1.556 0.00 0.00 +0.214 C ATOM 56 C LIG 1 -8.602 9.688 0.877 0.00 0.00 +0.214 C ATOM 57 C LIG 1 -7.210 9.352 1.248 0.00 0.00 +0.229 C ATOM 58 O LIG 1 -6.587 8.511 0.604 0.00 0.00 -0.283 OA ATOM 59 C LIG 1 -6.593 10.060 2.410 0.00 0.00 +0.024 C BRANCH 55 60 ATOM 60 O LIG 1 -10.594 10.915 1.209 0.00 0.00 -0.465 OA ATOM 61 C LIG 1 -11.538 10.113 1.876 0.00 0.00 +0.253 C ENDBRANCH 55 60 BRANCH 56 62 ATOM 62 O LIG 1 -9.165 9.023 -0.195 0.00 0.00 -0.465 OA ATOM 63 C LIG 1 -8.948 9.687 -1.416 0.00 0.00 +0.253 C ENDBRANCH 56 62 ENDBRANCH 50 59 ENDBRANCH 47 50 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 31 ENDMDL MODEL 843 REMARK Name = DCSD000941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.293 0.755 -1.548 0.00 0.00 +0.036 A ATOM 2 C LIG 1 0.980 -0.065 -0.463 0.00 0.00 +0.175 A ATOM 3 C LIG 1 1.920 -0.972 0.022 0.00 0.00 +0.206 A ATOM 4 C LIG 1 3.179 -1.061 -0.572 0.00 0.00 +0.175 A ATOM 5 C LIG 1 3.510 -0.234 -1.657 0.00 0.00 +0.033 A ATOM 6 C LIG 1 4.846 -0.334 -2.313 0.00 0.00 +0.001 A ATOM 7 C LIG 1 4.969 -0.726 -3.726 0.00 0.00 +0.001 A ATOM 8 C LIG 1 3.719 -0.620 -4.603 0.00 0.00 +0.118 C ATOM 9 C LIG 1 3.029 0.763 -4.654 0.00 0.00 +0.031 C ATOM 10 C LIG 1 2.886 1.543 -3.340 0.00 0.00 +0.029 C ATOM 11 C LIG 1 6.073 -1.252 -4.288 0.00 0.00 +0.043 A ATOM 12 C LIG 1 7.409 -1.495 -3.695 0.00 0.00 +0.229 A ATOM 13 O LIG 1 8.086 -2.440 -4.096 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 7.982 -0.514 -2.745 0.00 0.00 +0.177 A ATOM 15 C LIG 1 7.268 0.175 -1.848 0.00 0.00 +0.040 A ATOM 16 C LIG 1 5.869 0.057 -1.529 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.554 0.678 -2.154 0.00 0.00 -0.016 A ENDROOT BRANCH 8 18 ATOM 18 N LIG 1 2.793 -1.674 -4.237 0.00 0.00 -0.203 N ATOM 19 H LIG 1 2.777 -1.992 -3.275 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 1.932 -2.264 -5.139 0.00 0.00 +0.242 C ATOM 21 O LIG 1 1.827 -1.997 -6.330 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 1.071 -3.328 -4.544 0.00 0.00 +0.096 C ENDBRANCH 8 18 BRANCH 2 23 ATOM 23 O LIG 1 -0.253 0.027 0.109 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 -1.277 -0.812 -0.421 0.00 0.00 +0.253 C ENDBRANCH 2 23 BRANCH 3 25 ATOM 25 O LIG 1 1.604 -1.778 1.076 0.00 0.00 -0.465 OA ATOM 26 C LIG 1 1.889 -1.279 2.380 0.00 0.00 +0.253 C ENDBRANCH 3 25 BRANCH 4 27 ATOM 27 O LIG 1 4.068 -1.982 -0.096 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 4.019 -3.283 -0.674 0.00 0.00 +0.253 C ENDBRANCH 4 27 BRANCH 14 29 ATOM 29 O LIG 1 9.357 -0.363 -2.829 0.00 0.00 -0.468 OA ATOM 30 C LIG 1 9.732 0.637 -3.741 0.00 0.00 +0.253 C ENDBRANCH 14 29 TORSDOF 5 ENDMDL MODEL 844 REMARK Name = DCSD000942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.045 1.946 0.432 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.642 0.791 0.063 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.057 0.852 -0.291 0.00 0.00 +0.138 C ATOM 4 O LIG 1 2.747 2.057 -0.256 0.00 0.00 -0.475 OA ATOM 5 C LIG 1 4.123 1.649 -0.447 0.00 0.00 +0.210 C ATOM 6 C LIG 1 4.140 0.231 -1.044 0.00 0.00 +0.072 C ATOM 7 C LIG 1 4.397 0.243 -2.547 0.00 0.00 +0.009 C ATOM 8 C LIG 1 2.764 -0.188 -0.709 0.00 0.00 +0.057 C ATOM 9 C LIG 1 2.172 -1.514 -0.798 0.00 0.00 +0.233 C ATOM 10 O LIG 1 2.763 -2.491 -1.227 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 0.755 -1.663 -0.305 0.00 0.00 +0.234 C ATOM 12 O LIG 1 0.355 -2.809 -0.171 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 -0.049 -0.440 0.028 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.439 -0.503 0.328 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -2.196 -1.811 0.222 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.712 -1.676 0.219 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -4.146 -0.749 1.337 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.596 0.683 1.139 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -3.831 1.429 2.474 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.400 1.402 0.032 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.109 0.675 0.748 0.00 0.00 -0.027 A ATOM 22 C LIG 1 -1.393 1.886 0.774 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 845 REMARK Name = DCSD000943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -0.035 -0.350 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.979 0.764 -0.467 0.00 0.00 +0.181 C ATOM 3 O LIG 1 1.472 1.364 0.484 0.00 0.00 -0.291 OA BRANCH 2 5 ATOM 4 C LIG 1 2.725 1.494 -2.038 0.00 0.00 +0.003 C ATOM 5 C LIG 1 1.589 0.814 -1.829 0.00 0.00 +0.038 C BRANCH 4 7 ATOM 6 C LIG 1 4.312 2.645 -3.565 0.00 0.00 +0.004 A ATOM 7 C LIG 1 3.402 1.612 -3.342 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.134 0.689 -4.353 0.00 0.00 +0.040 A ATOM 9 C LIG 1 3.777 0.798 -5.586 0.00 0.00 +0.177 A ATOM 10 C LIG 1 4.687 1.832 -5.809 0.00 0.00 +0.229 A ATOM 11 C LIG 1 4.955 2.755 -4.798 0.00 0.00 +0.045 A BRANCH 9 12 ATOM 12 O LIG 1 3.507 -0.108 -6.566 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.564 -1.134 -6.259 0.00 0.00 +0.253 C ENDBRANCH 9 12 BRANCH 10 14 ATOM 14 O LIG 1 5.321 1.950 -7.008 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 5.917 2.716 -6.998 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 4 7 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -0.527 -0.715 0.986 0.00 0.00 +0.181 C ATOM 17 O LIG 1 0.399 -1.128 1.679 0.00 0.00 -0.291 OA BRANCH 16 18 ATOM 18 C LIG 1 -1.952 -0.897 1.391 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -2.256 -1.488 2.555 0.00 0.00 +0.003 C BRANCH 19 20 ATOM 20 C LIG 1 -3.627 -1.707 3.051 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.702 -1.683 2.163 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -5.999 -1.887 2.633 0.00 0.00 +0.177 A ATOM 23 C LIG 1 -6.221 -2.115 3.991 0.00 0.00 +0.229 A ATOM 24 C LIG 1 -5.146 -2.139 4.879 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -3.849 -1.935 4.409 0.00 0.00 +0.004 A BRANCH 22 26 ATOM 26 O LIG 1 -7.042 -1.863 1.756 0.00 0.00 -0.468 OA ATOM 27 C LIG 1 -6.731 -1.624 0.385 0.00 0.00 +0.253 C ENDBRANCH 22 26 BRANCH 23 28 ATOM 28 O LIG 1 -7.483 -2.317 4.463 0.00 0.00 -0.283 OA ATOM 29 H LIG 1 -7.464 -2.459 5.422 0.00 0.00 +0.000 HD ENDBRANCH 23 28 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 846 REMARK Name = DCSD000944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.176 0.096 2.990 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.559 0.617 1.951 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.623 0.364 0.667 0.00 0.00 +0.037 A ATOM 4 N LIG 1 0.315 -0.732 0.280 0.00 0.00 -0.300 N ATOM 5 C LIG 1 1.209 -1.393 1.467 0.00 0.00 +0.261 A ATOM 6 O LIG 1 1.987 -2.295 1.213 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 0.292 -1.072 -1.026 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -0.453 -0.592 -2.212 0.00 0.00 +0.053 C ATOM 9 C LIG 1 0.191 0.663 -2.708 0.00 0.00 +0.087 C ATOM 10 N LIG 1 0.274 2.099 -2.325 0.00 0.00 -0.218 NA ATOM 11 C LIG 1 -0.636 2.027 -1.149 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -1.641 -0.021 -1.487 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -1.485 1.029 -0.422 0.00 0.00 +0.070 C ATOM 14 C LIG 1 0.952 -0.790 2.761 0.00 0.00 +0.061 A ENDROOT TORSDOF 0 ENDMDL MODEL 847 REMARK Name = DCSD000945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.949 1.464 0.515 0.00 0.00 +0.220 C ATOM 2 C LIG 1 1.663 2.124 1.010 0.00 0.00 +0.241 C ATOM 3 C LIG 1 1.798 2.584 2.461 0.00 0.00 +0.271 C ATOM 4 O LIG 1 2.942 3.420 2.626 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 4.163 2.747 2.311 0.00 0.00 +0.180 C ATOM 6 C LIG 1 4.172 2.324 0.838 0.00 0.00 +0.214 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 5.340 1.561 0.547 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 5.301 0.772 1.109 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 9 ATOM 9 O LIG 1 1.387 3.248 0.176 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 0.569 3.645 0.513 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 1 11 ATOM 11 O LIG 1 2.876 1.296 -0.902 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.094 0.749 -1.072 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 5 13 ATOM 13 C LIG 1 5.303 3.705 2.642 0.00 0.00 +0.177 C BRANCH 13 14 ATOM 14 O LIG 1 5.215 4.053 4.012 0.00 0.00 -0.326 OA BRANCH 14 15 ATOM 15 C LIG 1 6.252 4.950 4.395 0.00 0.00 +0.270 C ATOM 16 O LIG 1 7.465 4.226 4.597 0.00 0.00 -0.326 OA ATOM 17 C LIG 1 8.552 5.073 4.975 0.00 0.00 +0.183 C ATOM 18 C LIG 1 8.253 5.754 6.314 0.00 0.00 +0.214 C ATOM 19 C LIG 1 6.932 6.522 6.248 0.00 0.00 +0.220 C ATOM 20 C LIG 1 5.814 5.648 5.682 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 O LIG 1 4.687 6.481 5.412 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 4.982 7.142 4.767 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 19 23 ATOM 23 O LIG 1 6.581 6.936 7.570 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 7.304 7.501 7.880 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 18 25 ATOM 25 O LIG 1 8.150 4.785 7.354 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 8.997 4.313 7.376 0.00 0.00 +0.000 HD ENDBRANCH 18 25 BRANCH 17 27 ATOM 27 C LIG 1 8.755 6.080 3.847 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 10.068 6.601 3.938 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 10.174 7.238 3.211 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 BRANCH 3 30 ATOM 30 O LIG 1 1.929 1.421 3.277 0.00 0.00 -0.303 OA BRANCH 30 31 ATOM 31 C LIG 1 1.381 1.633 4.569 0.00 0.00 +0.252 C ATOM 32 O LIG 1 1.597 2.993 4.979 0.00 0.00 -0.327 OA ATOM 33 C LIG 1 0.415 3.489 5.636 0.00 0.00 +0.183 C ATOM 34 C LIG 1 -0.629 2.375 5.592 0.00 0.00 +0.217 C ATOM 35 C LIG 1 -0.138 1.472 4.475 0.00 0.00 +0.238 C BRANCH 35 36 ATOM 36 O LIG 1 -0.553 0.143 4.758 0.00 0.00 -0.215 OA ATOM 37 H LIG 1 -0.227 -0.413 4.031 0.00 0.00 +0.000 HD ENDBRANCH 35 36 BRANCH 34 38 ATOM 38 O LIG 1 -1.891 2.922 5.221 0.00 0.00 -0.217 OA ATOM 39 H LIG 1 -1.746 3.423 4.403 0.00 0.00 +0.000 HD ENDBRANCH 34 38 BRANCH 31 40 ATOM 40 C LIG 1 2.068 0.700 5.558 0.00 0.00 +0.241 C BRANCH 40 41 ATOM 41 O LIG 1 3.461 0.955 5.528 0.00 0.00 -0.215 OA ATOM 42 H LIG 1 3.875 0.349 6.165 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 31 40 BRANCH 33 43 ATOM 43 C LIG 1 0.804 3.891 7.052 0.00 0.00 +0.214 C BRANCH 43 44 ATOM 44 O LIG 1 1.780 4.917 6.981 0.00 0.00 -0.218 OA ATOM 45 H LIG 1 2.010 5.154 7.895 0.00 0.00 +0.000 HD ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 19 ENDMDL MODEL 848 REMARK Name = DCSD000946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 6 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.418 OA ATOM 7 O LIG 1 -5.103 -3.540 2.862 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.191 A ATOM 9 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.268 A ATOM 10 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.237 A ATOM 11 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.046 A ENDROOT BRANCH 9 12 ATOM 12 O LIG 1 -1.431 -2.213 -0.049 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -0.709 -2.015 -0.666 0.00 0.00 +0.000 HD ENDBRANCH 9 12 BRANCH 10 14 ATOM 14 O LIG 1 0.201 0.027 -0.188 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 0.679 0.867 -0.099 0.00 0.00 +0.000 HD ENDBRANCH 10 14 TORSDOF 2 ENDMDL MODEL 849 REMARK Name = DCSD000947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 8.117 2.319 4.580 0.00 0.00 -0.333 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 6.812 2.124 4.934 0.00 0.00 +0.117 C ATOM 3 C LIG 1 5.911 3.193 5.231 0.00 0.00 +0.026 C ATOM 4 C LIG 1 4.720 3.424 6.091 0.00 0.00 +0.015 C ATOM 5 C LIG 1 4.075 1.904 6.513 0.00 0.00 -0.007 C ATOM 6 C LIG 1 2.793 1.454 5.659 0.00 0.00 +0.014 C ATOM 7 C LIG 1 1.619 2.545 5.467 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.601 2.221 4.303 0.00 0.00 +0.125 C ATOM 9 O LIG 1 -0.261 3.221 4.189 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.228 1.736 2.803 0.00 0.00 +0.057 C ATOM 11 C LIG 1 2.660 1.221 2.958 0.00 0.00 +0.154 C ATOM 12 O LIG 1 3.333 0.766 2.006 0.00 0.00 -0.223 OA ATOM 13 C LIG 1 0.269 0.557 2.447 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -0.432 0.127 3.602 0.00 0.00 +0.007 C ATOM 15 C LIG 1 1.170 2.887 1.737 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -0.202 1.015 4.602 0.00 0.00 +0.030 C ATOM 17 C LIG 1 2.339 3.812 5.256 0.00 0.00 -0.002 C ATOM 18 C LIG 1 3.131 1.117 4.274 0.00 0.00 +0.029 C ATOM 19 C LIG 1 5.186 0.920 6.282 0.00 0.00 +0.002 C ATOM 20 C LIG 1 3.684 1.947 8.030 0.00 0.00 -0.001 C ATOM 21 C LIG 1 3.626 4.165 5.487 0.00 0.00 -0.004 C ATOM 22 C LIG 1 6.367 0.942 5.583 0.00 0.00 +0.030 C BRANCH 13 23 ATOM 23 C LIG 1 0.101 -0.045 1.173 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -0.854 -1.023 0.823 0.00 0.00 +0.231 C ATOM 25 O LIG 1 -1.304 -1.093 -0.432 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 -0.603 -0.065 -1.042 0.00 0.00 +0.341 C ATOM 27 O LIG 1 -0.644 0.304 -2.202 0.00 0.00 -0.245 OA ATOM 28 C LIG 1 0.221 0.513 0.006 0.00 0.00 +0.077 C ENDBRANCH 13 23 ENDBRANCH 1 2 BRANCH 1 33 ATOM 29 C LIG 1 9.111 5.178 1.665 0.00 0.00 +0.175 C ATOM 30 C LIG 1 10.163 4.785 2.586 0.00 0.00 +0.186 C ATOM 31 O LIG 1 11.362 4.815 2.238 0.00 0.00 -0.220 OA ATOM 32 C LIG 1 9.669 3.819 3.479 0.00 0.00 +0.097 C ATOM 33 C LIG 1 8.389 3.253 3.619 0.00 0.00 +0.238 C ATOM 34 O LIG 1 7.410 3.700 2.729 0.00 0.00 -0.330 OA ATOM 35 C LIG 1 7.742 4.663 1.754 0.00 0.00 +0.147 C ATOM 36 C LIG 1 6.596 5.083 0.823 0.00 0.00 +0.035 C BRANCH 29 37 ATOM 37 O LIG 1 9.374 6.117 0.691 0.00 0.00 -0.328 OA BRANCH 37 42 ATOM 38 C LIG 1 8.353 10.142 1.336 0.00 0.00 +0.175 C ATOM 39 C LIG 1 8.953 9.813 0.056 0.00 0.00 +0.186 C ATOM 40 O LIG 1 9.634 10.653 -0.568 0.00 0.00 -0.220 OA ATOM 41 C LIG 1 9.242 8.439 0.012 0.00 0.00 +0.097 C ATOM 42 C LIG 1 9.015 7.411 0.946 0.00 0.00 +0.238 C ATOM 43 O LIG 1 8.400 7.783 2.143 0.00 0.00 -0.330 OA ATOM 44 C LIG 1 8.054 9.133 2.357 0.00 0.00 +0.147 C ATOM 45 C LIG 1 7.386 9.439 3.706 0.00 0.00 +0.035 C BRANCH 38 46 ATOM 46 O LIG 1 7.995 11.451 1.575 0.00 0.00 -0.328 OA BRANCH 46 50 ATOM 47 C LIG 1 3.473 10.112 0.277 0.00 0.00 +0.035 C ATOM 48 C LIG 1 4.405 11.258 0.724 0.00 0.00 +0.151 C ATOM 49 O LIG 1 5.744 10.864 0.937 0.00 0.00 -0.330 OA ATOM 50 C LIG 1 6.687 11.799 1.365 0.00 0.00 +0.238 C ATOM 51 C LIG 1 6.210 13.105 1.576 0.00 0.00 +0.097 C ATOM 52 C LIG 1 4.933 13.680 1.437 0.00 0.00 +0.190 C ATOM 53 O LIG 1 4.573 14.610 2.195 0.00 0.00 -0.220 OA ATOM 54 C LIG 1 3.992 12.653 0.982 0.00 0.00 +0.209 C ATOM 55 O LIG 1 2.858 13.010 0.575 0.00 0.00 -0.218 OA ENDBRANCH 46 50 ENDBRANCH 38 46 ENDBRANCH 37 42 ENDBRANCH 29 37 ENDBRANCH 1 33 TORSDOF 7 ENDMDL MODEL 850 REMARK Name = DCSD000949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.038 A ATOM 3 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.151 A ATOM 4 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 6 O LIG 1 3.727 1.324 2.810 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.077 A ATOM 8 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.152 A ATOM 9 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.044 A ATOM 10 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.083 A ATOM 11 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.010 A ATOM 12 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.045 A ATOM 13 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 14 O LIG 1 5.007 -3.368 0.595 0.00 0.00 -0.287 OA ATOM 15 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ATOM 16 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.004 A ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 9.072 -2.211 3.488 0.00 0.00 +0.388 C ATOM 18 O LIG 1 9.357 -3.342 2.942 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 9.879 -1.608 4.291 0.00 0.00 -0.241 OA ENDBRANCH 10 17 BRANCH 3 20 ATOM 20 O LIG 1 1.457 1.362 1.622 0.00 0.00 -0.424 OA BRANCH 20 21 ATOM 21 C LIG 1 0.762 1.249 2.837 0.00 0.00 +0.322 C ATOM 22 O LIG 1 0.499 0.204 3.417 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 0.377 2.610 3.335 0.00 0.00 +0.122 C ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 24 ATOM 24 O LIG 1 5.953 1.435 4.071 0.00 0.00 -0.424 OA BRANCH 24 25 ATOM 25 C LIG 1 5.312 1.323 5.315 0.00 0.00 +0.322 C ATOM 26 O LIG 1 4.990 0.277 5.864 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 5.069 2.686 5.890 0.00 0.00 +0.122 C ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 5 ENDMDL MODEL 851 REMARK Name = DCSD000950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 -0.019 A ATOM 3 C LIG 1 0.333 -2.358 -1.278 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.199 A ATOM 6 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.081 A ATOM 7 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 8 O LIG 1 3.726 1.323 2.810 0.00 0.00 -0.286 OA ATOM 9 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.081 A ATOM 10 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.202 A ATOM 11 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.084 A ATOM 12 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.199 A ATOM 13 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.045 A ATOM 14 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 16 O LIG 1 5.008 -3.369 0.596 0.00 0.00 -0.287 OA ATOM 17 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ENDROOT BRANCH 5 18 ATOM 18 O LIG 1 1.457 1.363 1.621 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 2.147 1.712 2.206 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 10 20 ATOM 20 O LIG 1 5.953 1.435 4.071 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 5.079 1.758 3.803 0.00 0.00 +0.000 HD ENDBRANCH 10 20 BRANCH 12 22 ATOM 22 O LIG 1 8.975 -2.163 3.465 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 9.061 -3.005 2.991 0.00 0.00 +0.000 HD ENDBRANCH 12 22 TORSDOF 3 ENDMDL MODEL 852 REMARK Name = DCSD000951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.941 -1.140 -1.396 0.00 0.00 +0.114 C ATOM 2 N LIG 1 -1.129 0.067 -1.211 0.00 0.00 -0.293 N ATOM 3 C LIG 1 0.258 -0.066 -0.734 0.00 0.00 +0.216 C ATOM 4 N LIG 1 0.895 1.316 -0.528 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.561 2.436 -1.288 0.00 0.00 +0.251 C ATOM 6 O LIG 1 1.188 3.494 -1.287 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.694 2.315 -2.057 0.00 0.00 +0.067 A ATOM 8 C LIG 1 -1.271 3.357 -2.883 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -2.330 3.335 -3.459 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.120 2.207 -3.349 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -2.718 1.288 -2.680 0.00 0.00 +0.015 A ATOM 12 C LIG 1 1.846 1.283 0.441 0.00 0.00 +0.100 C ATOM 13 C LIG 1 2.201 0.467 1.465 0.00 0.00 +0.049 C ATOM 14 C LIG 1 1.453 -0.704 1.579 0.00 0.00 -0.003 C ATOM 15 C LIG 1 1.410 -1.716 2.420 0.00 0.00 +0.015 A ATOM 16 C LIG 1 0.339 -2.570 1.836 0.00 0.00 +0.081 A ATOM 17 N LIG 1 -0.235 -2.163 0.758 0.00 0.00 -0.247 NA ATOM 18 C LIG 1 0.051 -3.799 2.548 0.00 0.00 +0.019 A ATOM 19 C LIG 1 0.651 -4.098 3.552 0.00 0.00 +0.002 A ATOM 20 C LIG 1 1.649 -3.295 4.090 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.994 -2.245 3.602 0.00 0.00 +0.001 A ATOM 22 C LIG 1 0.408 -0.963 0.518 0.00 0.00 +0.085 C ATOM 23 C LIG 1 -1.466 1.192 -1.939 0.00 0.00 +0.053 A ENDROOT TORSDOF 0 ENDMDL MODEL 853 REMARK Name = DCSD000952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 5.257 -2.486 0.446 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 6.400 -3.113 -0.367 0.00 0.00 +0.388 C ATOM 10 O LIG 1 7.493 -3.308 0.234 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.097 -3.362 -1.571 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 854 REMARK Name = DCSD000953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.187 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.152 A ATOM 4 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.077 A ATOM 5 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.240 A ATOM 6 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.199 A ATOM 10 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.080 A ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.268 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.873 -5.409 4.447 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -2.833 -6.201 5.077 0.00 0.00 +0.234 A ATOM 16 C LIG 1 -3.140 -5.989 6.420 0.00 0.00 +0.234 A ATOM 17 C LIG 1 -2.486 -4.984 7.135 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 -3.464 -7.179 4.369 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 -3.138 -7.197 3.456 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 -4.076 -6.755 7.047 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 -4.169 -6.480 7.973 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 9 22 ATOM 22 O LIG 1 -0.105 0.136 -0.215 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.579 0.679 -0.638 0.00 0.00 +0.000 HD ENDBRANCH 9 22 BRANCH 11 24 ATOM 24 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.280 OA ATOM 25 H LIG 1 2.482 -4.046 6.119 0.00 0.00 +0.000 HD ENDBRANCH 11 24 TORSDOF 5 ENDMDL MODEL 855 REMARK Name = DCSD000954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.202 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.152 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.199 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -9.733 -2.943 7.118 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 O LIG 1 0.193 0.050 -0.189 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 0.580 0.929 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 8 20 TORSDOF 3 ENDMDL MODEL 856 REMARK Name = DCSD000955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.744 1.434 0.737 0.00 0.00 +0.200 C ATOM 2 N LIG 1 0.766 0.746 1.456 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 0.089 0.126 0.547 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.073 -0.774 0.601 0.00 0.00 +0.139 C ATOM 5 S LIG 1 -1.698 -1.107 2.110 0.00 0.00 -0.028 S ATOM 6 N LIG 1 -1.526 -1.251 -0.610 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 -0.906 -0.880 -1.700 0.00 0.00 +0.201 C ATOM 8 N LIG 1 0.191 -0.039 -1.833 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.679 0.453 -0.749 0.00 0.00 +0.185 C ATOM 10 N LIG 1 1.734 1.294 -0.559 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 857 REMARK Name = DCSD000956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.052 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.238 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.273 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.238 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.052 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.288 0.162 -0.198 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -0.227 0.167 -1.485 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.272 0.684 0.449 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 3.845 -2.090 -1.018 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 3 12 ATOM 12 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 3.717 -2.167 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 4 14 ATOM 14 O LIG 1 1.745 -1.094 4.037 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 0.935 -0.658 4.345 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 858 REMARK Name = DCSD000957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -0.900 1.699 5.595 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.182 2.228 5.440 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -2.759 2.296 4.172 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.055 1.835 3.059 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.037 A BRANCH 15 20 ATOM 20 C LIG 1 -2.934 2.722 6.629 0.00 0.00 +0.209 C BRANCH 20 21 ATOM 21 O LIG 1 -3.415 1.612 7.378 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -3.896 1.976 8.138 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9 ENDMDL MODEL 859 REMARK Name = DCSD000958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.005 -0.725 -0.949 0.00 0.00 -0.032 C ATOM 2 C LIG 1 1.891 -0.456 0.514 0.00 0.00 +0.031 C ATOM 3 C LIG 1 0.404 -0.732 0.784 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.312 -0.496 -0.566 0.00 0.00 +0.095 C ATOM 5 C LIG 1 -0.887 0.929 -0.675 0.00 0.00 +0.294 C ATOM 6 O LIG 1 -1.681 1.307 0.457 0.00 0.00 -0.449 OA ATOM 7 C LIG 1 -1.150 0.983 1.675 0.00 0.00 +0.177 C ATOM 8 C LIG 1 -0.179 0.089 1.884 0.00 0.00 +0.091 C ATOM 9 C LIG 1 0.806 -0.751 -1.547 0.00 0.00 -0.010 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.251 -0.139 3.264 0.00 0.00 +0.340 C ATOM 11 O LIG 1 0.211 0.717 4.136 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 0.680 -1.421 3.381 0.00 0.00 -0.442 OA ATOM 13 C LIG 1 1.136 -1.800 4.684 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 5 14 ATOM 14 O LIG 1 -1.700 0.990 -1.848 0.00 0.00 -0.293 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.700 2.294 -2.406 0.00 0.00 +0.272 C ATOM 16 O LIG 1 -2.203 3.227 -1.452 0.00 0.00 -0.326 OA ATOM 17 C LIG 1 -2.221 4.566 -1.950 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -3.156 4.671 -3.159 0.00 0.00 +0.214 C ATOM 19 C LIG 1 -2.756 3.667 -4.242 0.00 0.00 +0.220 C ATOM 20 C LIG 1 -2.578 2.267 -3.657 0.00 0.00 +0.241 C BRANCH 18 21 ATOM 21 O LIG 1 -3.096 5.978 -3.723 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -2.180 6.112 -4.012 0.00 0.00 +0.000 HD ENDBRANCH 18 21 BRANCH 19 23 ATOM 23 O LIG 1 -3.785 3.635 -5.232 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 -4.594 3.360 -4.776 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 O LIG 1 -1.969 1.441 -4.649 0.00 0.00 -0.215 OA ATOM 26 H LIG 1 -1.115 1.849 -4.859 0.00 0.00 +0.000 HD ENDBRANCH 20 25 BRANCH 17 27 ATOM 27 C LIG 1 -2.662 5.468 -0.801 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 -1.754 5.304 0.274 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 -2.055 5.886 0.992 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 15 ENDBRANCH 5 14 BRANCH 9 30 ATOM 30 C LIG 1 0.551 -1.000 -2.991 0.00 0.00 +0.204 C BRANCH 30 31 ATOM 31 O LIG 1 -0.274 -2.144 -3.154 0.00 0.00 -0.215 OA ATOM 32 H LIG 1 -0.409 -2.260 -4.108 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 9 30 TORSDOF 11 ENDMDL MODEL 860 REMARK Name = DCSD000959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.629 1.086 -0.286 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 O UNK 1 0.292 2.482 -0.257 0.00 0.00 -0.218 OA ATOM 3 H UNK 1 -0.318 2.592 0.485 0.00 0.00 -0.020 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C UNK 1 1.290 0.709 1.051 0.00 0.00 +0.169 C BRANCH 4 5 ATOM 5 N UNK 1 0.394 0.849 2.194 0.00 0.00 -0.122 NA ATOM 6 H UNK 1 -0.556 0.564 2.084 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 0.797 1.026 3.089 0.00 0.00 +0.000 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C UNK 1 2.472 1.613 1.324 0.00 0.00 +0.229 C ATOM 9 O UNK 1 2.549 2.339 2.311 0.00 0.00 -0.287 OA ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C UNK 1 -0.655 0.300 -0.625 0.00 0.00 +0.103 C BRANCH 10 11 ATOM 11 O UNK 1 -0.944 0.523 -2.012 0.00 0.00 -0.217 OA ATOM 12 H UNK 1 -0.222 0.109 -2.505 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C UNK 1 -0.593 -1.214 -0.365 0.00 0.00 +0.484 C BRANCH 13 14 ATOM 14 O UNK 1 0.498 -1.792 -1.084 0.00 0.00 -0.217 OA ATOM 15 H UNK 1 1.296 -1.330 -0.785 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C UNK 1 -1.866 -1.927 -0.819 0.00 0.00 +0.217 C BRANCH 16 17 ATOM 17 O UNK 1 -1.936 -3.197 -0.180 0.00 0.00 -0.217 OA ATOM 18 H UNK 1 -2.753 -3.619 -0.490 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 10 ENDMDL MODEL 861 REMARK Name = DCSD000960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.584 -1.611 0.626 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -4.216 -2.188 0.101 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -3.075 -1.029 0.221 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -2.409 -0.778 1.742 0.00 0.00 -0.000 C ATOM 5 C LIG 1 -0.933 -0.093 1.700 0.00 0.00 +0.076 C ATOM 6 C LIG 1 0.220 -0.951 0.822 0.00 0.00 +0.006 C ATOM 7 C LIG 1 1.535 -0.123 0.415 0.00 0.00 +0.015 C ATOM 8 C LIG 1 1.141 1.263 -0.199 0.00 0.00 -0.046 C ATOM 9 C LIG 1 1.902 1.939 -1.358 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.673 0.945 -2.509 0.00 0.00 -0.000 C ATOM 11 C LIG 1 2.754 -0.357 -1.852 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.017 1.535 -2.727 0.00 0.00 +0.001 C ATOM 13 C LIG 1 4.750 2.511 -2.100 0.00 0.00 +0.011 C ATOM 14 C LIG 1 4.335 3.357 -0.962 0.00 0.00 +0.094 C ATOM 15 C LIG 1 4.410 4.865 -1.258 0.00 0.00 +0.011 C ATOM 16 C LIG 1 1.818 0.904 -3.801 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.943 2.859 -0.791 0.00 0.00 +0.011 C ATOM 18 C LIG 1 0.029 1.710 0.297 0.00 0.00 +0.028 C ATOM 19 C LIG 1 2.298 -0.784 -0.649 0.00 0.00 +0.004 C ATOM 20 C LIG 1 2.443 0.181 1.660 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.559 -1.350 -0.368 0.00 0.00 +0.000 C ATOM 22 C LIG 1 0.641 -2.237 1.634 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.052 1.369 1.162 0.00 0.00 +0.168 C ATOM 24 O LIG 1 -1.897 2.202 1.444 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -2.353 -2.131 2.326 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -2.945 -3.298 1.964 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -3.393 0.080 2.614 0.00 0.00 -0.000 C ATOM 28 C LIG 1 -1.895 -1.361 -0.606 0.00 0.00 -0.004 C ATOM 29 C LIG 1 -3.827 -3.475 0.877 0.00 0.00 +0.152 C ATOM 30 O LIG 1 -4.464 -4.549 0.760 0.00 0.00 -0.223 OA ATOM 31 C LIG 1 -4.387 -2.547 -1.423 0.00 0.00 +0.002 C ENDROOT BRANCH 14 32 ATOM 32 C LIG 1 5.169 3.027 0.258 0.00 0.00 +0.364 C ATOM 33 O LIG 1 4.549 3.089 1.356 0.00 0.00 -0.246 OA ATOM 34 O LIG 1 6.375 2.734 0.024 0.00 0.00 -0.246 OA ENDBRANCH 14 32 TORSDOF 1 ENDMDL MODEL 862 REMARK Name = DCSD000961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.264 0.491 -3.254 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -2.791 -0.942 -3.675 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -2.566 -1.000 -5.281 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -2.449 -2.529 -5.968 0.00 0.00 -0.000 C ATOM 5 C LIG 1 -2.827 -2.562 -7.550 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -4.370 -1.999 -7.921 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -4.619 -1.630 -9.464 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -3.450 -0.743 -10.011 0.00 0.00 -0.046 C ATOM 9 C LIG 1 -3.640 0.403 -11.024 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -5.114 1.260 -11.009 0.00 0.00 -0.000 C ATOM 11 C LIG 1 -6.021 0.387 -10.268 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.524 1.399 -12.429 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -5.090 0.855 -13.611 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -3.957 -0.070 -13.810 0.00 0.00 +0.094 C ATOM 15 C LIG 1 -2.910 0.443 -14.814 0.00 0.00 +0.011 C ATOM 16 C LIG 1 -4.903 2.626 -10.309 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -3.448 -0.133 -12.413 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -2.327 -1.008 -9.416 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -5.815 -0.802 -9.650 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.669 -2.912 -10.371 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -4.459 -0.804 -7.057 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.437 -3.067 -7.459 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.749 -1.772 -8.360 0.00 0.00 +0.168 C ATOM 24 O LIG 1 -0.538 -1.796 -8.215 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -3.394 -3.341 -5.176 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -4.002 -3.120 -3.983 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -1.008 -3.104 -5.729 0.00 0.00 -0.000 C ATOM 28 C LIG 1 -3.710 -0.402 -6.000 0.00 0.00 -0.004 C ATOM 29 C LIG 1 -3.816 -1.976 -3.181 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -1.429 -1.244 -2.961 0.00 0.00 +0.002 C ENDROOT BRANCH 14 31 ATOM 31 C LIG 1 -4.452 -1.436 -14.238 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -3.793 -2.408 -13.773 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -5.456 -1.430 -15.002 0.00 0.00 -0.246 OA ENDBRANCH 14 31 BRANCH 29 34 ATOM 34 O LIG 1 -4.316 -1.928 -1.903 0.00 0.00 -0.331 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.649 -2.060 -1.745 0.00 0.00 +0.267 C ATOM 36 O LIG 1 -6.491 -2.240 -2.836 0.00 0.00 -0.317 OA ATOM 37 C LIG 1 -7.874 -2.377 -2.691 0.00 0.00 +0.253 C ATOM 38 C LIG 1 -8.457 -2.332 -1.367 0.00 0.00 +0.223 C ATOM 39 O LIG 1 -9.702 -2.445 -1.254 0.00 0.00 -0.217 OA ATOM 40 C LIG 1 -7.614 -2.148 -0.197 0.00 0.00 +0.217 C ATOM 41 O LIG 1 -8.066 -2.114 0.973 0.00 0.00 -0.217 OA ATOM 42 C LIG 1 -6.196 -2.013 -0.416 0.00 0.00 +0.207 C BRANCH 37 43 ATOM 43 C LIG 1 -8.638 -2.569 -3.966 0.00 0.00 +0.394 C ATOM 44 O LIG 1 -8.540 -1.629 -4.814 0.00 0.00 -0.243 OA ATOM 45 O LIG 1 -9.297 -3.650 -4.056 0.00 0.00 -0.243 OA ENDBRANCH 37 43 BRANCH 42 46 ATOM 46 O LIG 1 -5.323 -1.833 0.631 0.00 0.00 -0.323 OA BRANCH 46 47 ATOM 47 C LIG 1 -5.207 -0.568 1.156 0.00 0.00 +0.270 C ATOM 48 O LIG 1 -5.903 0.492 0.584 0.00 0.00 -0.317 OA ATOM 49 C LIG 1 -5.827 1.789 1.088 0.00 0.00 +0.253 C ATOM 50 C LIG 1 -4.951 2.070 2.202 0.00 0.00 +0.223 C ATOM 51 O LIG 1 -5.122 3.145 2.830 0.00 0.00 -0.217 OA ATOM 52 C LIG 1 -4.125 1.020 2.786 0.00 0.00 +0.220 C ATOM 53 O LIG 1 -3.054 1.325 3.376 0.00 0.00 -0.217 OA ATOM 54 C LIG 1 -4.301 -0.326 2.260 0.00 0.00 +0.241 C ATOM 55 O LIG 1 -3.878 -1.317 2.905 0.00 0.00 -0.215 OA BRANCH 49 56 ATOM 56 C LIG 1 -6.626 2.818 0.347 0.00 0.00 +0.394 C ATOM 57 O LIG 1 -7.721 2.412 -0.152 0.00 0.00 -0.243 OA ATOM 58 O LIG 1 -6.118 3.981 0.301 0.00 0.00 -0.243 OA ENDBRANCH 49 56 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 34 35 ENDBRANCH 29 34 TORSDOF 7 ENDMDL MODEL 863 REMARK Name = DCSD000962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.317 -4.644 -1.061 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -5.600 -3.417 -1.719 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -6.184 -3.209 -3.219 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -7.699 -2.493 -3.342 0.00 0.00 -0.000 C ATOM 5 C LIG 1 -7.965 -1.776 -4.778 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -6.849 -0.583 -5.190 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -6.832 -0.158 -6.739 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -6.801 -1.428 -7.654 0.00 0.00 -0.046 C ATOM 9 C LIG 1 -6.018 -1.515 -8.980 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -4.587 -0.603 -9.136 0.00 0.00 -0.000 C ATOM 11 C LIG 1 -4.684 0.390 -8.068 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.644 0.028 -10.478 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -5.620 0.162 -11.433 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -6.994 -0.378 -11.399 0.00 0.00 +0.094 C ATOM 15 C LIG 1 -7.335 -1.277 -12.601 0.00 0.00 +0.011 C ATOM 16 C LIG 1 -3.364 -1.540 -8.964 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.923 -1.122 -10.111 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -7.405 -2.435 -7.102 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -5.614 0.575 -7.098 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -8.119 0.649 -7.139 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -5.579 -1.222 -4.789 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.104 0.695 -4.299 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -8.040 -2.862 -5.898 0.00 0.00 +0.168 C ATOM 24 O LIG 1 -8.603 -3.943 -5.855 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -7.710 -1.509 -2.243 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -6.916 -1.355 -1.153 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -8.810 -3.560 -3.041 0.00 0.00 -0.000 C ATOM 28 C LIG 1 -5.324 -2.298 -4.003 0.00 0.00 -0.004 C ATOM 29 C LIG 1 -5.837 -2.197 -0.815 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -4.063 -3.717 -1.783 0.00 0.00 +0.002 C ENDROOT BRANCH 14 31 ATOM 31 C LIG 1 -8.008 0.741 -11.288 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -9.014 0.475 -10.572 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -7.721 1.794 -11.921 0.00 0.00 -0.246 OA ENDBRANCH 14 31 BRANCH 29 34 ATOM 34 O LIG 1 -5.215 -2.082 0.404 0.00 0.00 -0.331 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.640 -0.900 0.706 0.00 0.00 +0.267 C ATOM 36 O LIG 1 -4.675 0.168 -0.182 0.00 0.00 -0.317 OA ATOM 37 C LIG 1 -4.083 1.399 0.115 0.00 0.00 +0.253 C ATOM 38 C LIG 1 -3.411 1.576 1.385 0.00 0.00 +0.223 C ATOM 39 O LIG 1 -2.875 2.683 1.631 0.00 0.00 -0.217 OA ATOM 40 C LIG 1 -3.352 0.486 2.345 0.00 0.00 +0.217 C ATOM 41 O LIG 1 -2.794 0.591 3.463 0.00 0.00 -0.217 OA ATOM 42 C LIG 1 -3.982 -0.757 1.977 0.00 0.00 +0.207 C BRANCH 37 43 ATOM 43 C LIG 1 -4.215 2.447 -0.948 0.00 0.00 +0.394 C ATOM 44 O LIG 1 -3.704 2.158 -2.073 0.00 0.00 -0.243 OA ATOM 45 O LIG 1 -4.823 3.507 -0.603 0.00 0.00 -0.243 OA ENDBRANCH 37 43 BRANCH 42 46 ATOM 46 O LIG 1 -3.974 -1.842 2.822 0.00 0.00 -0.323 OA BRANCH 46 47 ATOM 47 C LIG 1 -2.834 -2.609 2.865 0.00 0.00 +0.270 C ATOM 48 O LIG 1 -1.767 -2.322 2.021 0.00 0.00 -0.317 OA ATOM 49 C LIG 1 -0.586 -3.063 2.036 0.00 0.00 +0.253 C ATOM 50 C LIG 1 -0.478 -4.211 2.908 0.00 0.00 +0.223 C ATOM 51 O LIG 1 0.669 -4.670 3.136 0.00 0.00 -0.217 OA ATOM 52 C LIG 1 -1.596 -4.618 3.749 0.00 0.00 +0.220 C ATOM 53 O LIG 1 -1.701 -5.822 4.107 0.00 0.00 -0.217 OA ATOM 54 C LIG 1 -2.775 -3.763 3.739 0.00 0.00 +0.241 C ATOM 55 O LIG 1 -3.634 -3.858 4.650 0.00 0.00 -0.215 OA BRANCH 49 56 ATOM 56 C LIG 1 0.459 -2.634 1.052 0.00 0.00 +0.394 C ATOM 57 O LIG 1 0.516 -1.387 0.817 0.00 0.00 -0.243 OA ATOM 58 O LIG 1 1.173 -3.564 0.565 0.00 0.00 -0.243 OA ENDBRANCH 49 56 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 34 35 ENDBRANCH 29 34 TORSDOF 7 ENDMDL MODEL 864 REMARK Name = DCSD000963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.250 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -0.094 0.399 -0.031 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.196 A ATOM 6 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.045 A ATOM 7 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.087 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.237 A ATOM 9 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.230 A ATOM 10 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.002 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.849 -1.705 0.913 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -2.109 -1.365 2.241 0.00 0.00 +0.196 A ATOM 14 C LIG 1 -3.411 -1.043 2.656 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -3.691 -0.699 3.988 0.00 0.00 +0.087 A ATOM 16 C LIG 1 -4.991 -0.382 4.383 0.00 0.00 +0.237 A ATOM 17 C LIG 1 -6.027 -0.404 3.454 0.00 0.00 +0.230 A ATOM 18 C LIG 1 -5.767 -0.744 2.126 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -4.465 -1.066 1.711 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -4.184 -1.411 0.379 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -2.885 -1.728 -0.016 0.00 0.00 -0.019 A ATOM 22 C LIG 1 -2.646 -2.086 -1.449 0.00 0.00 +0.031 C BRANCH 18 23 ATOM 23 C LIG 1 -6.916 -0.753 1.162 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -7.985 -1.790 1.543 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -7.556 0.636 1.009 0.00 0.00 +0.005 C ENDBRANCH 18 23 BRANCH 13 26 ATOM 26 O LIG 1 -1.050 -1.364 3.108 0.00 0.00 -0.287 OA ATOM 27 H LIG 1 -1.351 -1.117 3.994 0.00 0.00 +0.000 HD ENDBRANCH 13 26 BRANCH 15 28 ATOM 28 C LIG 1 -2.676 -0.646 5.042 0.00 0.00 +0.238 C ATOM 29 O LIG 1 -2.393 -1.617 5.740 0.00 0.00 -0.283 OA ENDBRANCH 15 28 BRANCH 16 30 ATOM 30 O LIG 1 -5.264 -0.045 5.678 0.00 0.00 -0.283 OA ATOM 31 H LIG 1 -4.452 -0.071 6.206 0.00 0.00 +0.000 HD ENDBRANCH 16 30 BRANCH 17 32 ATOM 32 O LIG 1 -7.296 -0.093 3.849 0.00 0.00 -0.283 OA ATOM 33 H LIG 1 -7.308 0.118 4.795 0.00 0.00 +0.000 HD ENDBRANCH 17 32 ENDBRANCH 4 12 BRANCH 10 34 ATOM 34 C LIG 1 4.370 -1.941 -1.226 0.00 0.00 -0.220 C ATOM 35 C LIG 1 5.613 -1.810 -0.332 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.789 -2.185 -2.684 0.00 0.00 +0.005 C ENDBRANCH 10 34 BRANCH 5 37 ATOM 37 O LIG 1 -0.925 -4.299 1.004 0.00 0.00 -0.287 OA ATOM 38 H LIG 1 -0.504 -5.170 0.996 0.00 0.00 +0.365 HD ENDBRANCH 5 37 BRANCH 7 39 ATOM 39 C LIG 1 0.917 -6.137 0.647 0.00 0.00 +0.363 C ATOM 40 O LIG 1 0.889 -6.498 1.821 0.00 0.00 -0.283 OA ENDBRANCH 7 39 BRANCH 8 41 ATOM 41 O LIG 1 3.479 -6.603 -0.179 0.00 0.00 -0.283 OA ATOM 42 H LIG 1 4.394 -6.641 -0.494 0.00 0.00 +0.000 HD ENDBRANCH 8 41 BRANCH 9 43 ATOM 43 O LIG 1 5.138 -4.621 -1.070 0.00 0.00 -0.283 OA ATOM 44 H LIG 1 5.603 -3.821 -1.359 0.00 0.00 +0.000 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 865 REMARK Name = DCSD000965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 3.576 3.944 0.00 0.00 +0.196 C ATOM 2 O LIG 1 -2.035 2.291 3.306 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -0.895 1.992 2.606 0.00 0.00 +0.148 A ATOM 4 C LIG 1 0.356 2.542 2.900 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.487 3.459 4.051 0.00 0.00 +0.183 C ATOM 6 O LIG 1 1.565 3.956 4.354 0.00 0.00 -0.291 OA ATOM 7 C LIG 1 1.476 2.195 2.140 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.342 1.282 1.093 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.098 0.715 0.811 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -1.019 1.065 1.570 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.763 3.680 4.862 0.00 0.00 +0.117 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.131 4.820 4.362 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.265 3.785 4.715 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -3.585 2.940 5.778 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -4.771 3.130 6.488 0.00 0.00 +0.229 A ATOM 16 C LIG 1 -5.637 4.165 6.135 0.00 0.00 +0.177 A ATOM 17 C LIG 1 -5.317 5.010 5.072 0.00 0.00 +0.040 A BRANCH 15 18 ATOM 18 O LIG 1 -5.072 2.300 7.525 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 -4.372 1.639 7.639 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 -6.798 4.362 6.819 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 -7.626 5.442 6.394 0.00 0.00 +0.253 C ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 2.715 2.706 2.380 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 2.684 3.325 3.127 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.025 -0.181 -0.206 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 0.833 -0.321 -0.636 0.00 0.00 +0.000 HD ENDBRANCH 9 24 TORSDOF 5 ENDMDL MODEL 866 REMARK Name = DCSD000966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.954 -8.754 2.177 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.643 -8.162 0.952 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.398 -7.562 0.763 0.00 0.00 -0.001 A ATOM 4 C LIG 1 0.536 -7.554 1.798 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.226 -8.146 3.023 0.00 0.00 +0.192 A ATOM 6 C LIG 1 -1.019 -8.745 3.212 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.613 -8.171 -0.122 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -2.651 -9.218 -1.043 0.00 0.00 +0.196 A ATOM 9 C LIG 1 -3.594 -9.209 -2.070 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -4.500 -8.153 -2.177 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -4.462 -7.106 -1.256 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -3.518 -7.115 -0.228 0.00 0.00 -0.001 A BRANCH 8 13 ATOM 13 O LIG 1 -1.778 -10.263 -0.962 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 -1.948 -10.895 -1.678 0.00 0.00 +0.000 HD ENDBRANCH 8 13 BRANCH 11 15 ATOM 15 C LIG 1 -5.430 -5.979 -1.369 0.00 0.00 +0.052 C BRANCH 15 16 ATOM 16 C LIG 1 -4.922 -4.849 -2.227 0.00 0.00 -0.021 C ATOM 17 C LIG 1 -4.705 -3.606 -1.782 0.00 0.00 -0.005 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 O LIG 1 1.126 -8.146 4.045 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 0.754 -8.594 4.820 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 4 20 ATOM 20 C LIG 1 1.864 -6.907 1.579 0.00 0.00 +0.056 C BRANCH 20 21 ATOM 21 C LIG 1 1.979 -5.560 2.243 0.00 0.00 -0.021 C ATOM 22 C LIG 1 2.172 -4.412 1.584 0.00 0.00 -0.005 C ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 7 ENDMDL MODEL 867 REMARK Name = DCSD000967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.449 0.184 -0.219 0.00 0.00 +0.268 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.784 -0.389 0.336 0.00 0.00 +0.395 C ATOM 3 O LIG 1 1.675 -1.208 1.292 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 2.834 0.040 -0.225 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 0.692 0.598 -1.567 0.00 0.00 -0.210 OA ATOM 6 H LIG 1 -0.147 0.951 -1.897 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.231 1.446 0.638 0.00 0.00 +0.159 C BRANCH 7 8 ATOM 8 C LIG 1 -1.042 2.238 0.308 0.00 0.00 +0.368 C ATOM 9 O LIG 1 -1.890 2.320 1.240 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -1.090 2.699 -0.867 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 -0.751 -0.778 -0.201 0.00 0.00 +0.292 C BRANCH 11 12 ATOM 12 C LIG 1 -0.663 -2.082 -1.022 0.00 0.00 +0.398 C ATOM 13 O LIG 1 0.044 -2.005 -2.068 0.00 0.00 -0.243 OA ATOM 14 O LIG 1 -1.278 -3.078 -0.550 0.00 0.00 -0.243 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 O LIG 1 -1.089 -1.139 1.140 0.00 0.00 -0.208 OA ATOM 16 H LIG 1 -0.377 -1.716 1.454 0.00 0.00 +0.000 HD ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 868 REMARK Name = DCSD000968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.182 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.151 A ATOM 4 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.144 A ATOM 6 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.079 A ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.115 A ATOM 9 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.238 A ATOM 10 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.214 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.871 -5.411 4.447 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.829 -6.205 5.077 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.136 -5.992 6.421 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -2.485 -4.987 7.135 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -4.072 -6.766 7.036 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -4.337 -6.495 8.412 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 3.620 -0.872 2.551 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 3.877 -1.397 3.325 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 11 22 ATOM 22 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.444 OA BRANCH 22 23 ATOM 23 C LIG 1 2.604 -5.137 5.679 0.00 0.00 +0.322 C ATOM 24 O LIG 1 3.768 -4.793 6.428 0.00 0.00 -0.318 OA ATOM 25 C LIG 1 3.532 -4.792 7.838 0.00 0.00 +0.152 C ATOM 26 C LIG 1 4.810 -4.295 8.507 0.00 0.00 +0.035 C ATOM 27 C LIG 1 3.138 -6.195 8.311 0.00 0.00 +0.212 C ATOM 28 C LIG 1 1.926 -6.708 7.533 0.00 0.00 +0.221 C ATOM 29 C LIG 1 2.128 -6.547 6.027 0.00 0.00 +0.254 C BRANCH 29 30 ATOM 30 O LIG 1 0.884 -6.804 5.377 0.00 0.00 -0.213 OA ATOM 31 H LIG 1 1.042 -6.694 4.427 0.00 0.00 +0.000 HD ENDBRANCH 29 30 BRANCH 28 32 ATOM 32 O LIG 1 1.746 -8.093 7.837 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 2.559 -8.540 7.561 0.00 0.00 +0.000 HD ENDBRANCH 28 32 BRANCH 27 34 ATOM 34 O LIG 1 2.800 -6.176 9.695 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 2.040 -5.580 9.786 0.00 0.00 +0.000 HD ENDBRANCH 27 34 ENDBRANCH 22 23 ENDBRANCH 11 22 BRANCH 5 36 ATOM 36 O LIG 1 -0.088 0.145 -0.220 0.00 0.00 -0.451 OA BRANCH 36 37 ATOM 37 C LIG 1 -0.019 1.568 -0.173 0.00 0.00 +0.322 C ATOM 38 O LIG 1 -0.735 2.049 0.963 0.00 0.00 -0.316 OA ATOM 39 C LIG 1 -0.696 3.473 1.073 0.00 0.00 +0.185 C ATOM 40 C LIG 1 -1.371 4.119 -0.141 0.00 0.00 +0.214 C ATOM 41 C LIG 1 -0.727 3.632 -1.441 0.00 0.00 +0.221 C ATOM 42 C LIG 1 -0.624 2.108 -1.469 0.00 0.00 +0.254 C BRANCH 42 43 ATOM 43 O LIG 1 0.200 1.734 -2.572 0.00 0.00 -0.213 OA ATOM 44 H LIG 1 1.065 2.145 -2.421 0.00 0.00 +0.000 HD ENDBRANCH 42 43 BRANCH 41 45 ATOM 45 O LIG 1 -1.532 4.069 -2.537 0.00 0.00 -0.217 OA ATOM 46 H LIG 1 -2.407 3.675 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 41 45 BRANCH 40 47 ATOM 47 O LIG 1 -1.240 5.537 -0.087 0.00 0.00 -0.218 OA ATOM 48 H LIG 1 -0.290 5.728 -0.107 0.00 0.00 +0.000 HD ENDBRANCH 40 47 BRANCH 39 49 ATOM 49 C LIG 1 -1.389 3.842 2.381 0.00 0.00 +0.214 C BRANCH 49 50 ATOM 50 O LIG 1 -0.713 3.199 3.446 0.00 0.00 -0.218 OA ATOM 51 H LIG 1 -1.172 3.448 4.267 0.00 0.00 +0.000 HD ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 36 37 ENDBRANCH 5 36 BRANCH 4 52 ATOM 52 C LIG 1 -1.838 -1.544 1.243 0.00 0.00 +0.058 C BRANCH 52 53 ATOM 53 C LIG 1 -2.124 -2.860 0.566 0.00 0.00 -0.030 C ATOM 54 C LIG 1 -2.606 -3.068 -0.674 0.00 0.00 -0.048 C ATOM 55 C LIG 1 -2.938 -1.902 -1.568 0.00 0.00 +0.026 C ATOM 56 C LIG 1 -2.869 -4.413 -1.289 0.00 0.00 +0.026 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 17 ENDMDL MODEL 869 REMARK Name = DCSD000969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.187 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.155 A ATOM 4 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.116 A ATOM 5 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.243 A ATOM 6 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.080 A ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.269 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.871 -5.411 4.447 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.829 -6.205 5.077 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -3.136 -5.992 6.421 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -2.485 -4.987 7.135 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -4.072 -6.766 7.036 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -4.433 -7.417 6.413 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 3.620 -0.872 2.551 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 3.877 -1.397 3.325 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.105 0.136 -0.215 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.578 0.679 -0.638 0.00 0.00 +0.000 HD ENDBRANCH 9 22 BRANCH 11 24 ATOM 24 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.280 OA ATOM 25 H LIG 1 2.482 -4.046 6.118 0.00 0.00 +0.000 HD ENDBRANCH 11 24 TORSDOF 5 ENDMDL MODEL 870 REMARK Name = DCSD000972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.072 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.508 -4.947 0.866 0.00 0.00 +0.053 C ATOM 5 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.072 A ATOM 6 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.252 NA ATOM 7 C LIG 1 1.122 -4.331 -0.275 0.00 0.00 +0.053 C ATOM 8 C LIG 1 -2.521 -0.229 1.075 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.072 A ATOM 10 C LIG 1 0.110 0.388 -0.063 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 871 REMARK Name = DCSD000973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.072 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.508 -4.947 0.866 0.00 0.00 +0.053 C ATOM 5 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.072 A ATOM 6 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.252 NA ATOM 7 C LIG 1 1.122 -4.331 -0.275 0.00 0.00 +0.053 C ATOM 8 C LIG 1 -2.521 -0.229 1.075 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.072 A ATOM 10 C LIG 1 0.110 0.388 -0.063 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 872 REMARK Name = DCSD000974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.621 -2.163 -0.739 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.332 -3.357 -0.095 0.00 0.00 +0.012 C BRANCH 2 3 ATOM 3 C LIG 1 -3.781 -3.042 0.266 0.00 0.00 +0.114 C BRANCH 3 4 ATOM 4 C LIG 1 -4.718 -2.705 -0.898 0.00 0.00 +0.365 C ATOM 5 O LIG 1 -4.472 -3.272 -1.998 0.00 0.00 -0.246 OA ATOM 6 O LIG 1 -5.646 -1.898 -0.601 0.00 0.00 -0.246 OA ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.163 -2.495 -1.060 0.00 0.00 +0.012 C BRANCH 7 8 ATOM 8 C LIG 1 0.562 -1.299 -1.659 0.00 0.00 +0.059 C ATOM 9 S LIG 1 1.067 -0.134 -0.356 0.00 0.00 -0.083 S ATOM 10 S LIG 1 2.775 0.542 -1.269 0.00 0.00 -0.082 S ATOM 11 C LIG 1 2.638 -0.463 -2.767 0.00 0.00 +0.070 C ATOM 12 C LIG 1 1.842 -1.707 -2.392 0.00 0.00 +0.024 C ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 873 REMARK Name = DCSD000975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 0.089 1.222 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.043 -1.256 0.576 0.00 0.00 +0.243 C ATOM 3 C LIG 1 -0.294 -1.260 -0.936 0.00 0.00 +0.302 C ATOM 4 O LIG 1 0.349 -0.133 -1.559 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.099 1.127 -1.057 0.00 0.00 +0.151 C ATOM 6 C LIG 1 0.560 2.216 -1.898 0.00 0.00 +0.035 C ATOM 7 O LIG 1 0.232 -2.350 -1.470 0.00 0.00 -0.187 OA ATOM 8 C LIG 1 0.263 1.260 0.423 0.00 0.00 +0.212 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.242 0.101 2.541 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.201 0.016 2.437 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 O LIG 1 -0.715 -2.276 1.234 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 -0.474 -3.111 0.807 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 8 13 ATOM 13 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 -1.233 2.429 0.816 0.00 0.00 +0.000 HD ENDBRANCH 8 13 TORSDOF 3 ENDMDL MODEL 874 REMARK Name = DCSD000976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.113 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.205 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.202 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.164 6.983 -1.928 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.016 6.992 0.198 0.00 0.00 +0.048 A ATOM 15 C LIG 1 1.759 8.356 0.054 0.00 0.00 +0.234 A ATOM 16 C LIG 1 2.204 9.033 -1.082 0.00 0.00 +0.234 A ATOM 17 C LIG 1 2.907 8.347 -2.072 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 1.073 9.016 1.028 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 0.838 8.406 1.745 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 1.960 10.364 -1.235 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 2.334 10.679 -2.073 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 4.512 0.057 -0.129 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 5.247 0.684 -0.220 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.230 -0.150 0.023 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -0.010 -1.089 0.124 0.00 0.00 +0.000 HD ENDBRANCH 9 24 TORSDOF 5 ENDMDL MODEL 875 REMARK Name = DCSD000977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.027 -2.167 -0.439 0.00 0.00 +0.001 C ATOM 2 C LIG 1 -2.609 -1.111 -0.907 0.00 0.00 -0.035 C ATOM 3 C LIG 1 -1.696 -0.139 -1.732 0.00 0.00 +0.096 C ATOM 4 N LIG 1 -2.225 1.276 -1.413 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -1.219 1.830 -0.537 0.00 0.00 +0.099 C ATOM 6 C LIG 1 0.044 1.575 0.001 0.00 0.00 -0.007 A ATOM 7 C LIG 1 0.612 0.431 -0.478 0.00 0.00 -0.022 A ATOM 8 C LIG 1 1.935 0.209 0.061 0.00 0.00 +0.035 A ATOM 9 C LIG 1 2.700 0.850 0.913 0.00 0.00 +0.176 A ATOM 10 O LIG 1 3.312 0.170 1.976 0.00 0.00 -0.435 OA ATOM 11 C LIG 1 2.969 1.103 2.850 0.00 0.00 +0.429 C ATOM 12 O LIG 1 2.246 2.211 2.829 0.00 0.00 -0.435 OA ATOM 13 C LIG 1 2.034 2.123 1.446 0.00 0.00 +0.176 A ATOM 14 C LIG 1 0.839 2.310 0.939 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -3.341 0.878 -0.562 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -0.091 -0.457 -1.517 0.00 0.00 +0.083 C ATOM 17 C LIG 1 0.209 -1.949 -1.232 0.00 0.00 +0.188 C ATOM 18 O LIG 1 1.010 -2.548 -1.993 0.00 0.00 -0.220 OA ATOM 19 C LIG 1 -3.615 -0.403 -0.212 0.00 0.00 +0.040 C ATOM 20 C LIG 1 -0.747 -2.755 -0.481 0.00 0.00 +0.204 C ATOM 21 O LIG 1 -0.341 -3.438 0.487 0.00 0.00 -0.216 OA ENDROOT TORSDOF 0 ENDMDL MODEL 876 REMARK Name = DCSD000978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.641 -6.460 -0.848 0.00 0.00 -0.001 A ATOM 2 C LIG 1 8.541 -7.287 -0.174 0.00 0.00 -0.018 A ATOM 3 C LIG 1 8.194 -7.835 1.061 0.00 0.00 -0.001 A ATOM 4 C LIG 1 6.948 -7.556 1.622 0.00 0.00 +0.042 A ATOM 5 C LIG 1 6.048 -6.730 0.949 0.00 0.00 +0.196 A ATOM 6 C LIG 1 6.395 -6.182 -0.286 0.00 0.00 +0.042 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 6.607 -8.134 2.907 0.00 0.00 +0.042 A ATOM 8 C LIG 1 5.978 -9.377 2.988 0.00 0.00 +0.196 A ATOM 9 C LIG 1 5.659 -9.917 4.234 0.00 0.00 +0.042 A ATOM 10 C LIG 1 5.970 -9.215 5.399 0.00 0.00 -0.001 A ATOM 11 C LIG 1 6.600 -7.973 5.317 0.00 0.00 -0.018 A ATOM 12 C LIG 1 6.918 -7.433 4.072 0.00 0.00 -0.001 A BRANCH 8 13 ATOM 13 O LIG 1 5.663 -10.085 1.866 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 5.233 -10.920 2.108 0.00 0.00 +0.000 HD ENDBRANCH 8 13 BRANCH 11 15 ATOM 15 C LIG 1 6.932 -7.223 6.563 0.00 0.00 +0.052 C BRANCH 15 16 ATOM 16 C LIG 1 5.827 -6.302 7.010 0.00 0.00 -0.021 C ATOM 17 C LIG 1 5.944 -4.972 7.095 0.00 0.00 -0.005 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 5 18 ATOM 18 O LIG 1 4.824 -6.440 1.474 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 4.334 -5.855 0.876 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 2 20 ATOM 20 C LIG 1 9.873 -7.584 -0.774 0.00 0.00 +0.052 C BRANCH 20 21 ATOM 21 C LIG 1 9.865 -8.808 -1.653 0.00 0.00 -0.021 C ATOM 22 C LIG 1 10.584 -9.910 -1.414 0.00 0.00 -0.005 C ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 7 ENDMDL MODEL 877 REMARK Name = DCSD000979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.598 -6.999 1.185 0.00 0.00 +0.052 A ATOM 2 C LIG 1 0.093 -8.208 1.258 0.00 0.00 +0.235 A ATOM 3 C LIG 1 1.470 -8.242 1.036 0.00 0.00 +0.237 A ATOM 4 C LIG 1 2.161 -7.067 0.740 0.00 0.00 +0.083 A ATOM 5 C LIG 1 1.475 -5.853 0.666 0.00 0.00 +0.152 A ATOM 6 O LIG 1 2.225 -4.742 0.370 0.00 0.00 -0.453 OA ATOM 7 C LIG 1 1.587 -3.529 0.286 0.00 0.00 +0.155 A ATOM 8 C LIG 1 0.218 -3.356 0.486 0.00 0.00 +0.112 A ATOM 9 C LIG 1 -0.604 -4.534 0.804 0.00 0.00 +0.205 A ATOM 10 O LIG 1 -1.809 -4.471 0.994 0.00 0.00 -0.286 OA ATOM 11 C LIG 1 -0.360 -2.088 0.384 0.00 0.00 +0.203 A ATOM 12 C LIG 1 0.443 -0.989 0.081 0.00 0.00 +0.085 A ATOM 13 C LIG 1 1.813 -1.156 -0.120 0.00 0.00 +0.200 A ATOM 14 C LIG 1 2.386 -2.424 -0.017 0.00 0.00 +0.080 A ATOM 15 C LIG 1 0.098 -5.824 0.888 0.00 0.00 +0.077 A ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -0.162 0.375 -0.032 0.00 0.00 +0.176 C ATOM 17 O LIG 1 0.837 1.294 0.424 0.00 0.00 -0.346 OA ATOM 18 C LIG 1 0.412 2.661 0.378 0.00 0.00 +0.181 C ATOM 19 C LIG 1 0.098 3.063 -1.067 0.00 0.00 +0.214 C ATOM 20 C LIG 1 -0.974 2.135 -1.640 0.00 0.00 +0.217 C ATOM 21 C LIG 1 -0.573 0.666 -1.485 0.00 0.00 +0.216 C BRANCH 19 22 ATOM 22 O LIG 1 -0.392 4.404 -1.108 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 -1.196 4.418 -0.569 0.00 0.00 +0.000 HD ENDBRANCH 19 22 BRANCH 20 24 ATOM 24 O LIG 1 -1.183 2.419 -3.021 0.00 0.00 -0.217 OA ATOM 25 H LIG 1 -0.343 2.237 -3.470 0.00 0.00 +0.000 HD ENDBRANCH 20 24 BRANCH 21 26 ATOM 26 O LIG 1 -1.690 -0.156 -1.822 0.00 0.00 -0.217 OA ATOM 27 H LIG 1 -2.399 0.077 -1.203 0.00 0.00 +0.000 HD ENDBRANCH 21 26 BRANCH 18 28 ATOM 28 C LIG 1 1.520 3.502 1.001 0.00 0.00 +0.214 C BRANCH 28 29 ATOM 29 O LIG 1 1.727 3.063 2.331 0.00 0.00 -0.218 OA ATOM 30 H LIG 1 2.436 3.613 2.706 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 18 28 ENDBRANCH 12 16 BRANCH 2 31 ATOM 31 O LIG 1 -0.588 -9.352 1.547 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 -1.530 -9.157 1.673 0.00 0.00 +0.000 HD ENDBRANCH 2 31 BRANCH 3 33 ATOM 33 O LIG 1 2.153 -9.419 1.107 0.00 0.00 -0.283 OA ATOM 34 H LIG 1 3.095 -9.271 0.929 0.00 0.00 +0.000 HD ENDBRANCH 3 33 BRANCH 11 35 ATOM 35 O LIG 1 -1.696 -1.889 0.574 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -2.134 -2.730 0.777 0.00 0.00 +0.000 HD ENDBRANCH 11 35 BRANCH 13 37 ATOM 37 O LIG 1 2.610 -0.091 -0.417 0.00 0.00 -0.287 OA ATOM 38 H LIG 1 3.529 -0.381 -0.524 0.00 0.00 +0.000 HD ENDBRANCH 13 37 TORSDOF 10 ENDMDL MODEL 878 REMARK Name = DCSD000980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 -3.043 -1.930 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -1.225 -2.204 -0.889 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.378 -1.404 0.017 0.00 0.00 +0.090 C ATOM 4 N LIG 1 1.037 -1.328 -0.612 0.00 0.00 -0.287 N ATOM 5 C LIG 1 1.462 -2.189 -1.653 0.00 0.00 +0.225 C ATOM 6 O LIG 1 2.577 -2.253 -2.151 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.701 -0.278 -0.081 0.00 0.00 +0.090 C ATOM 8 C LIG 1 1.579 0.948 0.694 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.097 0.822 1.353 0.00 0.00 +0.069 C ATOM 10 N LIG 1 -0.478 2.155 1.914 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 -1.920 1.945 2.017 0.00 0.00 +0.072 C ATOM 12 C LIG 1 -2.866 1.036 1.644 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -2.260 0.105 0.856 0.00 0.00 -0.000 C ATOM 14 C LIG 1 -0.170 3.153 0.891 0.00 0.00 +0.072 C ATOM 15 C LIG 1 0.770 3.305 -0.085 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.563 2.195 -0.097 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.900 0.025 0.290 0.00 0.00 +0.036 C ATOM 18 C LIG 1 0.374 -2.990 -2.179 0.00 0.00 +0.085 C ENDROOT TORSDOF 0 ENDMDL MODEL 879 REMARK Name = DCSD000981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.471 -0.492 -0.859 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.243 -0.084 -2.152 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -0.159 1.427 -2.361 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.345 -0.831 -3.353 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.318 -2.348 -3.153 0.00 0.00 +0.152 C ATOM 6 C LIG 1 1.024 -2.759 -1.851 0.00 0.00 +0.030 C ATOM 7 C LIG 1 0.439 -2.005 -0.651 0.00 0.00 +0.003 C ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 0.938 -4.271 -1.623 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -0.518 -4.704 -1.476 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.747 -4.671 -0.393 0.00 0.00 +0.000 C ENDBRANCH 6 8 BRANCH 5 11 ATOM 11 O LIG 1 0.967 -2.970 -4.259 0.00 0.00 -0.223 OA ATOM 12 H LIG 1 1.877 -2.634 -4.270 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 880 REMARK Name = DCSD000982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 3.576 3.944 0.00 0.00 +0.196 C ATOM 2 O LIG 1 -2.035 2.291 3.306 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -0.895 1.992 2.606 0.00 0.00 +0.148 A ATOM 4 C LIG 1 0.356 2.542 2.900 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.487 3.459 4.051 0.00 0.00 +0.183 C ATOM 6 O LIG 1 1.565 3.956 4.354 0.00 0.00 -0.291 OA ATOM 7 C LIG 1 1.476 2.195 2.140 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.342 1.282 1.093 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.098 0.715 0.811 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -1.019 1.065 1.570 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.763 3.680 4.862 0.00 0.00 +0.117 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.131 4.820 4.362 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.265 3.785 4.715 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.584 2.942 5.780 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -4.768 3.134 6.492 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -5.634 4.169 6.138 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -5.315 5.012 5.074 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -6.789 4.357 6.833 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -6.869 3.696 7.539 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 2.715 2.706 2.380 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 2.684 3.325 3.127 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.025 -0.181 -0.206 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.833 -0.321 -0.636 0.00 0.00 +0.000 HD ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 881 REMARK Name = DCSD000983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -1.487 0.016 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -0.495 -2.472 -0.196 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -1.059 -2.407 -1.507 0.00 0.00 +0.184 C ATOM 4 C LIG 1 0.016 -2.689 -2.561 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.196 -1.729 -2.402 0.00 0.00 +0.218 C ATOM 6 C LIG 1 1.680 -1.684 -0.953 0.00 0.00 +0.220 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.516 -2.522 -3.872 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 0.200 -2.733 -4.491 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 0.772 -0.422 -2.796 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.540 0.159 -2.683 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 11 20 ATOM 12 C LIG 1 -4.152 0.779 3.945 0.00 0.00 +0.196 C ATOM 13 O LIG 1 -3.295 -0.125 3.231 0.00 0.00 -0.474 OA ATOM 14 C LIG 1 -2.236 0.505 2.629 0.00 0.00 +0.148 A ATOM 15 C LIG 1 -1.708 1.720 3.076 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -2.275 2.349 4.286 0.00 0.00 +0.183 C ATOM 17 O LIG 1 -1.836 3.408 4.722 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 -0.629 2.307 2.411 0.00 0.00 +0.204 A ATOM 19 C LIG 1 -0.071 1.666 1.304 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -0.583 0.443 0.870 0.00 0.00 +0.148 A ATOM 21 C LIG 1 -1.661 -0.141 1.534 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -3.365 1.577 4.983 0.00 0.00 +0.117 C BRANCH 12 24 ATOM 23 C LIG 1 -6.585 0.185 4.222 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -5.258 -0.023 4.598 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -4.949 -0.969 5.575 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -5.968 -1.708 6.177 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -7.295 -1.500 5.801 0.00 0.00 +0.196 A ATOM 28 C LIG 1 -7.604 -0.554 4.824 0.00 0.00 +0.042 A BRANCH 27 29 ATOM 29 O LIG 1 -8.290 -2.220 6.389 0.00 0.00 -0.287 OA ATOM 30 H LIG 1 -7.919 -2.833 7.044 0.00 0.00 +0.000 HD ENDBRANCH 27 29 ENDBRANCH 12 24 BRANCH 18 31 ATOM 31 O LIG 1 -0.081 3.491 2.801 0.00 0.00 -0.286 OA ATOM 32 H LIG 1 -0.550 3.839 3.575 0.00 0.00 +0.000 HD ENDBRANCH 18 31 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 3 33 ATOM 33 C LIG 1 -2.196 -3.423 -1.558 0.00 0.00 +0.214 C BRANCH 33 34 ATOM 34 O LIG 1 -3.136 -3.098 -0.550 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 -3.849 -3.757 -0.602 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 3 33 BRANCH 6 36 ATOM 36 O LIG 1 2.335 -2.909 -0.664 0.00 0.00 -0.322 OA BRANCH 36 37 ATOM 37 C LIG 1 3.722 -2.846 -0.994 0.00 0.00 +0.270 C ATOM 38 O LIG 1 4.464 -2.377 0.131 0.00 0.00 -0.328 OA ATOM 39 C LIG 1 4.282 -3.195 1.288 0.00 0.00 +0.151 C ATOM 40 C LIG 1 5.027 -2.521 2.436 0.00 0.00 +0.035 C ATOM 41 C LIG 1 4.795 -4.614 1.021 0.00 0.00 +0.212 C ATOM 42 C LIG 1 4.114 -5.213 -0.211 0.00 0.00 +0.220 C ATOM 43 C LIG 1 4.171 -4.251 -1.396 0.00 0.00 +0.241 C BRANCH 41 44 ATOM 44 O LIG 1 4.520 -5.460 2.134 0.00 0.00 -0.218 OA ATOM 45 H LIG 1 3.555 -5.479 2.235 0.00 0.00 +0.000 HD ENDBRANCH 41 44 BRANCH 42 46 ATOM 46 O LIG 1 4.786 -6.425 -0.556 0.00 0.00 -0.217 OA ATOM 47 H LIG 1 5.706 -6.183 -0.743 0.00 0.00 +0.000 HD ENDBRANCH 42 46 BRANCH 43 48 ATOM 48 O LIG 1 3.313 -4.750 -2.421 0.00 0.00 -0.215 OA ATOM 49 H LIG 1 3.370 -4.121 -3.157 0.00 0.00 +0.000 HD ENDBRANCH 43 48 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 14 ENDMDL MODEL 882 REMARK Name = DCSD000984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -1.487 0.016 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -0.495 -2.472 -0.196 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -1.059 -2.407 -1.507 0.00 0.00 +0.184 C ATOM 4 C LIG 1 0.016 -2.689 -2.561 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.196 -1.729 -2.402 0.00 0.00 +0.218 C ATOM 6 C LIG 1 1.680 -1.684 -0.953 0.00 0.00 +0.220 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.516 -2.522 -3.872 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 0.200 -2.733 -4.491 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 0.772 -0.422 -2.796 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.540 0.159 -2.683 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 11 20 ATOM 12 C LIG 1 -4.152 0.779 3.945 0.00 0.00 +0.196 C ATOM 13 O LIG 1 -3.295 -0.125 3.231 0.00 0.00 -0.474 OA ATOM 14 C LIG 1 -2.236 0.505 2.629 0.00 0.00 +0.148 A ATOM 15 C LIG 1 -1.708 1.720 3.076 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -2.275 2.349 4.286 0.00 0.00 +0.183 C ATOM 17 O LIG 1 -1.836 3.408 4.722 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 -0.629 2.307 2.411 0.00 0.00 +0.204 A ATOM 19 C LIG 1 -0.071 1.666 1.304 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -0.583 0.443 0.870 0.00 0.00 +0.148 A ATOM 21 C LIG 1 -1.661 -0.141 1.534 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -3.365 1.577 4.983 0.00 0.00 +0.117 C BRANCH 12 28 ATOM 23 C LIG 1 -6.585 0.185 4.222 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -7.604 -0.554 4.824 0.00 0.00 +0.199 A ATOM 25 C LIG 1 -7.296 -1.499 5.802 0.00 0.00 +0.079 A ATOM 26 C LIG 1 -5.968 -1.707 6.178 0.00 0.00 +0.142 A ATOM 27 C LIG 1 -4.950 -0.969 5.575 0.00 0.00 +0.036 A ATOM 28 C LIG 1 -5.258 -0.023 4.598 0.00 0.00 +0.024 A BRANCH 24 29 ATOM 29 O LIG 1 -8.900 -0.351 4.458 0.00 0.00 -0.286 OA ATOM 30 H LIG 1 -8.953 0.333 3.773 0.00 0.00 +0.000 HD ENDBRANCH 24 29 BRANCH 26 31 ATOM 31 O LIG 1 -5.667 -2.629 7.132 0.00 0.00 -0.471 OA ATOM 32 C LIG 1 -4.290 -2.789 7.469 0.00 0.00 +0.253 C ENDBRANCH 26 31 ENDBRANCH 12 28 BRANCH 18 33 ATOM 33 O LIG 1 -0.081 3.491 2.801 0.00 0.00 -0.286 OA ATOM 34 H LIG 1 -0.550 3.839 3.575 0.00 0.00 +0.000 HD ENDBRANCH 18 33 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 3 35 ATOM 35 C LIG 1 -2.196 -3.423 -1.558 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 O LIG 1 -3.136 -3.098 -0.550 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 -3.849 -3.757 -0.602 0.00 0.00 +0.000 HD ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 6 38 ATOM 38 O LIG 1 2.335 -2.909 -0.664 0.00 0.00 -0.322 OA BRANCH 38 39 ATOM 39 C LIG 1 3.722 -2.846 -0.994 0.00 0.00 +0.270 C ATOM 40 O LIG 1 4.464 -2.377 0.131 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 4.282 -3.195 1.288 0.00 0.00 +0.151 C ATOM 42 C LIG 1 5.027 -2.521 2.436 0.00 0.00 +0.035 C ATOM 43 C LIG 1 4.795 -4.614 1.021 0.00 0.00 +0.212 C ATOM 44 C LIG 1 4.114 -5.213 -0.211 0.00 0.00 +0.220 C ATOM 45 C LIG 1 4.171 -4.251 -1.396 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 4.520 -5.460 2.134 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 3.555 -5.479 2.235 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 4.786 -6.425 -0.556 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 5.706 -6.183 -0.743 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 3.313 -4.750 -2.421 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 3.370 -4.121 -3.157 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 15 ENDMDL MODEL 883 REMARK Name = DCSD000985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.347 2.671 3.073 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -2.274 3.026 4.097 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -3.459 2.229 4.065 0.00 0.00 +0.184 C ATOM 4 C LIG 1 -3.115 0.757 4.317 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -2.072 0.266 3.311 0.00 0.00 +0.218 C ATOM 6 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.220 C ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -2.688 0.180 2.025 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 -2.004 -0.133 1.415 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 4 9 ATOM 9 O LIG 1 -4.278 -0.056 4.181 0.00 0.00 -0.218 OA ATOM 10 H LIG 1 -4.002 -0.966 4.370 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.133 1.097 4.433 0.00 0.00 -0.322 OA BRANCH 11 12 ATOM 12 C LIG 1 0.853 0.071 4.321 0.00 0.00 +0.270 C ATOM 13 O LIG 1 2.067 0.621 3.815 0.00 0.00 -0.328 OA ATOM 14 C LIG 1 2.570 1.683 4.629 0.00 0.00 +0.151 C ATOM 15 C LIG 1 3.792 2.255 3.917 0.00 0.00 +0.035 C ATOM 16 C LIG 1 2.908 1.163 6.030 0.00 0.00 +0.212 C ATOM 17 C LIG 1 1.691 0.488 6.665 0.00 0.00 +0.220 C ATOM 18 C LIG 1 1.064 -0.528 5.712 0.00 0.00 +0.241 C BRANCH 18 19 ATOM 19 O LIG 1 -0.194 -0.933 6.251 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -0.566 -1.575 5.628 0.00 0.00 +0.000 HD ENDBRANCH 18 19 BRANCH 17 21 ATOM 21 O LIG 1 2.113 -0.182 7.854 0.00 0.00 -0.217 OA ATOM 22 H LIG 1 2.776 -0.833 7.579 0.00 0.00 +0.000 HD ENDBRANCH 17 21 BRANCH 16 23 ATOM 23 O LIG 1 3.309 2.238 6.876 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 2.553 2.843 6.930 0.00 0.00 +0.000 HD ENDBRANCH 16 23 ENDBRANCH 11 12 ENDBRANCH 6 11 BRANCH 3 25 ATOM 25 C LIG 1 -4.406 2.787 5.123 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 -4.663 4.147 4.825 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -5.266 4.481 5.510 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 1 28 ATOM 28 O LIG 1 -1.970 2.789 1.795 0.00 0.00 -0.450 OA BRANCH 28 32 ATOM 29 C LIG 1 -1.687 6.490 -0.079 0.00 0.00 +0.113 A ATOM 30 C LIG 1 -1.161 5.354 -0.695 0.00 0.00 +0.204 A ATOM 31 C LIG 1 -1.256 4.112 -0.066 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -1.877 4.006 1.179 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -2.403 5.142 1.794 0.00 0.00 +0.079 A ATOM 34 C LIG 1 -2.308 6.384 1.166 0.00 0.00 +0.204 A BRANCH 34 35 ATOM 35 O LIG 1 -2.829 7.480 1.786 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -3.220 7.229 2.637 0.00 0.00 +0.000 HD ENDBRANCH 34 35 BRANCH 30 37 ATOM 37 O LIG 1 -0.551 5.435 -1.911 0.00 0.00 -0.286 OA ATOM 38 H LIG 1 -0.245 4.559 -2.191 0.00 0.00 +0.000 HD ENDBRANCH 30 37 BRANCH 29 39 ATOM 39 C LIG 1 -1.588 7.788 -0.736 0.00 0.00 +0.180 C ATOM 40 O LIG 1 -2.105 7.973 -1.855 0.00 0.00 -0.291 OA BRANCH 39 41 ATOM 41 C LIG 1 -0.839 8.940 -0.045 0.00 0.00 +0.074 C BRANCH 41 42 ATOM 42 C LIG 1 -0.168 9.901 -1.030 0.00 0.00 +0.035 C BRANCH 42 44 ATOM 43 C LIG 1 -0.102 12.197 -0.008 0.00 0.00 -0.001 A ATOM 44 C LIG 1 0.562 11.009 -0.316 0.00 0.00 -0.018 A ATOM 45 C LIG 1 1.901 10.847 0.038 0.00 0.00 +0.041 A ATOM 46 C LIG 1 2.576 11.872 0.701 0.00 0.00 +0.229 A ATOM 47 C LIG 1 1.912 13.060 1.009 0.00 0.00 +0.177 A ATOM 48 C LIG 1 0.572 13.222 0.654 0.00 0.00 +0.040 A BRANCH 47 49 ATOM 49 O LIG 1 2.560 14.069 1.656 0.00 0.00 -0.468 OA ATOM 50 C LIG 1 1.808 15.249 1.933 0.00 0.00 +0.253 C ENDBRANCH 47 49 BRANCH 46 51 ATOM 51 O LIG 1 3.884 11.703 1.042 0.00 0.00 -0.283 OA ATOM 52 H LIG 1 4.194 10.829 0.757 0.00 0.00 +0.000 HD ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 19 ENDMDL MODEL 884 REMARK Name = DCSD000986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.088 -2.516 0.290 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.145 -1.489 -0.768 0.00 0.00 +0.146 C ATOM 3 O LIG 1 -1.467 -0.911 -0.493 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 -1.232 -0.660 0.935 0.00 0.00 +0.146 C ATOM 5 C LIG 1 -0.023 0.228 0.804 0.00 0.00 +0.133 C ATOM 6 C LIG 1 -0.008 1.678 0.653 0.00 0.00 +0.326 C ATOM 7 O LIG 1 0.730 1.943 -0.480 0.00 0.00 -0.392 OA ATOM 8 C LIG 1 1.137 0.805 -1.141 0.00 0.00 +0.326 C ATOM 9 O LIG 1 1.724 0.751 -2.204 0.00 0.00 -0.249 OA ATOM 10 O LIG 1 -0.558 2.491 1.371 0.00 0.00 -0.249 OA ATOM 11 C LIG 1 0.699 -0.323 -0.326 0.00 0.00 +0.133 C ATOM 12 C LIG 1 -0.770 -1.996 1.359 0.00 0.00 +0.026 C ENDROOT TORSDOF 0 ENDMDL MODEL 885 REMARK Name = DCSD000987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.043 2.035 -2.192 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.468 2.064 -1.946 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.238 1.007 -2.744 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.746 0.936 -2.478 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -3.522 -0.081 -3.320 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -5.032 -0.050 -3.073 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -5.755 -1.066 -3.959 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -7.277 -1.084 -3.781 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -8.009 -2.114 -4.650 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -9.523 -2.196 -4.419 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -10.224 -3.174 -5.366 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -11.726 -3.240 -5.079 0.00 0.00 +0.003 C BRANCH 12 13 ATOM 13 C LIG 1 -12.435 -4.189 -6.042 0.00 0.00 +0.035 C BRANCH 13 14 ATOM 14 C LIG 1 -13.936 -4.229 -5.790 0.00 0.00 +0.182 C BRANCH 14 15 ATOM 15 O LIG 1 -14.536 -5.114 -6.725 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -15.489 -5.116 -6.538 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.745 3.166 -1.437 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.267 3.170 -1.617 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 3.953 4.345 -0.916 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 5.462 4.354 -1.179 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 6.177 5.503 -0.461 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 7.673 5.570 -0.781 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 8.399 6.710 -0.058 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 9.905 6.814 -0.330 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 10.589 7.939 0.452 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 12.085 8.011 0.134 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 12.818 9.109 0.912 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 14.315 9.249 0.618 0.00 0.00 +0.000 C BRANCH 28 30 ATOM 29 C LIG 1 16.517 10.462 1.046 0.00 0.00 +0.000 C ATOM 30 C LIG 1 15.055 10.311 1.435 0.00 0.00 +0.000 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 27 ENDMDL MODEL 886 REMARK Name = DCSD000989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 6 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.421 OA ATOM 7 O LIG 1 -5.102 -3.540 2.863 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.138 A ATOM 11 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.037 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 0.201 0.033 -0.188 0.00 0.00 -0.472 OA ATOM 13 C LIG 1 0.992 1.220 -0.187 0.00 0.00 +0.253 C ENDBRANCH 10 12 BRANCH 9 14 ATOM 14 C LIG 1 -1.412 -2.312 -0.135 0.00 0.00 +0.058 C BRANCH 14 15 ATOM 15 C LIG 1 -0.731 -3.510 0.477 0.00 0.00 -0.030 C ATOM 16 C LIG 1 0.444 -4.067 0.126 0.00 0.00 -0.048 C ATOM 17 C LIG 1 1.246 -3.498 -1.015 0.00 0.00 +0.026 C ATOM 18 C LIG 1 1.066 -5.267 0.782 0.00 0.00 +0.026 C ENDBRANCH 14 15 ENDBRANCH 9 14 TORSDOF 3 ENDMDL MODEL 887 REMARK Name = DCSD000990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.598 3.547 -0.535 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -1.339 2.297 -1.011 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.224 1.347 -0.834 0.00 0.00 +0.094 C ATOM 4 N LIG 1 0.609 1.825 0.387 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.488 3.125 0.935 0.00 0.00 +0.225 C ATOM 6 O LIG 1 1.154 3.612 1.838 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.341 0.791 0.856 0.00 0.00 +0.094 C ATOM 8 C LIG 1 1.527 -0.653 0.818 0.00 0.00 +0.074 C ATOM 9 C LIG 1 0.658 -1.091 -0.467 0.00 0.00 +0.077 C ATOM 10 N LIG 1 0.292 -2.667 -0.513 0.00 0.00 +0.247 N ATOM 11 O LIG 1 1.303 -3.449 -0.931 0.00 0.00 -0.773 OA ATOM 12 C LIG 1 -0.835 -2.796 -1.430 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.705 -1.985 -2.095 0.00 0.00 +0.061 C ATOM 14 C LIG 1 -1.494 -0.705 -1.679 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -0.065 -3.022 0.858 0.00 0.00 +0.103 C ATOM 16 C LIG 1 0.202 -2.520 2.098 0.00 0.00 +0.061 C ATOM 17 C LIG 1 0.964 -1.397 1.960 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -0.656 -0.120 -0.616 0.00 0.00 +0.067 C ATOM 19 C LIG 1 -0.622 3.860 0.362 0.00 0.00 +0.085 C ENDROOT TORSDOF 0 ENDMDL MODEL 888 REMARK Name = DCSD000992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.201 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.177 C ATOM 8 O LIG 1 5.190 -2.302 0.310 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.757 -2.788 -1.477 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 3.693 -2.155 3.673 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.314 0.664 1.813 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 889 REMARK Name = DCSD000993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.202 2.739 2.001 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -1.544 2.640 2.409 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -2.328 1.577 1.935 0.00 0.00 +0.107 C ATOM 4 C LIG 1 -1.762 0.629 1.068 0.00 0.00 +0.178 C ATOM 5 C LIG 1 -0.429 0.738 0.672 0.00 0.00 +0.173 C ATOM 6 C LIG 1 -3.658 1.496 2.345 0.00 0.00 +0.293 C ATOM 7 N LIG 1 -4.207 2.411 3.177 0.00 0.00 -0.164 NA ATOM 8 C LIG 1 -5.621 2.213 3.585 0.00 0.00 +0.327 C ATOM 9 C LIG 1 -6.334 3.551 3.635 0.00 0.00 +0.112 C ATOM 10 C LIG 1 -5.573 4.469 4.549 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -4.165 4.396 4.559 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -3.478 5.260 5.431 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -4.162 6.173 6.240 0.00 0.00 +0.173 A ATOM 14 C LIG 1 -5.550 6.246 6.194 0.00 0.00 +0.172 A ATOM 15 C LIG 1 -6.256 5.397 5.348 0.00 0.00 +0.036 A ATOM 16 C LIG 1 -3.469 3.449 3.668 0.00 0.00 +0.226 C ATOM 17 C LIG 1 -2.125 3.572 3.275 0.00 0.00 +0.070 C ATOM 18 C LIG 1 0.350 1.792 1.138 0.00 0.00 +0.040 C ENDROOT BRANCH 4 19 ATOM 19 O LIG 1 -2.504 -0.416 0.593 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 -2.501 -1.611 1.368 0.00 0.00 +0.253 C ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 O LIG 1 0.123 -0.180 -0.170 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 1.492 0.006 -0.524 0.00 0.00 +0.253 C ENDBRANCH 5 21 BRANCH 13 23 ATOM 23 O LIG 1 -3.454 6.991 7.069 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 -3.194 6.511 8.386 0.00 0.00 +0.253 C ENDBRANCH 13 23 BRANCH 14 25 ATOM 25 O LIG 1 -6.226 7.135 6.971 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 -7.648 7.143 6.862 0.00 0.00 +0.253 C ENDBRANCH 14 25 TORSDOF 4 ENDMDL MODEL 890 REMARK Name = DCSD000994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.013 -0.061 4.058 0.00 0.00 +0.108 A ATOM 2 C LIG 1 -0.012 0.688 3.480 0.00 0.00 +0.150 A ATOM 3 C LIG 1 -0.983 1.281 4.287 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -0.929 1.125 5.672 0.00 0.00 +0.202 A ATOM 5 C LIG 1 0.095 0.375 6.250 0.00 0.00 +0.084 A ATOM 6 C LIG 1 1.067 -0.217 5.443 0.00 0.00 +0.205 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.029 -0.680 3.215 0.00 0.00 +0.179 C ATOM 8 O LIG 1 2.189 -1.916 3.217 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 2.913 0.197 2.312 0.00 0.00 +0.074 C BRANCH 9 10 ATOM 10 C LIG 1 4.316 -0.376 2.099 0.00 0.00 +0.035 C BRANCH 10 12 ATOM 11 C LIG 1 5.150 0.332 -0.165 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.153 0.515 1.218 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.933 1.523 1.786 0.00 0.00 -0.001 A ATOM 14 C LIG 1 6.708 2.348 0.971 0.00 0.00 +0.042 A ATOM 15 C LIG 1 6.705 2.164 -0.412 0.00 0.00 +0.196 A ATOM 16 C LIG 1 5.925 1.156 -0.980 0.00 0.00 +0.042 A BRANCH 15 17 ATOM 17 O LIG 1 7.463 2.967 -1.207 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 7.945 3.615 -0.669 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 O LIG 1 -1.877 1.703 6.459 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 -2.518 2.187 5.914 0.00 0.00 +0.000 HD ENDBRANCH 4 19 BRANCH 6 21 ATOM 21 O LIG 1 2.059 -0.945 6.029 0.00 0.00 -0.286 OA ATOM 22 H LIG 1 1.945 -0.951 6.992 0.00 0.00 +0.000 HD ENDBRANCH 6 21 BRANCH 2 23 ATOM 23 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.264 0.374 1.483 0.00 0.00 +0.322 C ATOM 25 O LIG 1 -2.249 1.405 1.451 0.00 0.00 -0.316 OA ATOM 26 C LIG 1 -1.788 2.584 0.788 0.00 0.00 +0.185 C ATOM 27 C LIG 1 -1.468 2.277 -0.679 0.00 0.00 +0.214 C ATOM 28 C LIG 1 -0.457 1.133 -0.784 0.00 0.00 +0.221 C ATOM 29 C LIG 1 -0.884 -0.061 0.068 0.00 0.00 +0.254 C BRANCH 27 30 ATOM 30 O LIG 1 -0.908 3.422 -1.317 0.00 0.00 -0.218 OA ATOM 31 H LIG 1 -0.087 3.627 -0.844 0.00 0.00 +0.000 HD ENDBRANCH 27 30 BRANCH 28 32 ATOM 32 O LIG 1 -0.373 0.728 -2.152 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 -1.262 0.440 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 28 32 BRANCH 29 34 ATOM 34 O LIG 1 0.204 -0.981 0.128 0.00 0.00 -0.213 OA ATOM 35 H LIG 1 -0.095 -1.725 0.673 0.00 0.00 +0.000 HD ENDBRANCH 29 34 BRANCH 26 36 ATOM 36 C LIG 1 -2.882 3.638 0.930 0.00 0.00 +0.214 C BRANCH 36 37 ATOM 37 O LIG 1 -3.123 3.854 2.308 0.00 0.00 -0.218 OA ATOM 38 H LIG 1 -3.822 4.527 2.373 0.00 0.00 +0.000 HD ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 14 ENDMDL MODEL 891 REMARK Name = DCSD000995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.757 1.597 2.829 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.904 1.325 1.828 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.721 2.813 3.755 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.586 2.811 2.926 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.237 3.949 2.195 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.044 5.061 2.318 0.00 0.00 +0.176 A ATOM 7 O LIG 1 2.864 6.253 1.686 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 3.986 7.005 2.190 0.00 0.00 +0.429 C ATOM 9 O LIG 1 4.810 6.256 3.107 0.00 0.00 -0.435 OA ATOM 10 C LIG 1 4.156 5.063 3.129 0.00 0.00 +0.176 A ATOM 11 C LIG 1 4.522 3.953 3.862 0.00 0.00 +0.040 A ENDBRANCH 1 4 BRANCH 2 12 ATOM 12 C LIG 1 0.118 0.111 1.777 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -0.735 -0.165 0.780 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -1.540 -1.401 0.720 0.00 0.00 +0.249 C ATOM 15 O LIG 1 -0.934 -2.474 0.689 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 -2.927 -1.274 0.699 0.00 0.00 -0.276 N ATOM 17 C LIG 1 -3.683 -0.012 0.688 0.00 0.00 +0.094 C ATOM 18 C LIG 1 -4.746 0.005 1.787 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -5.639 -1.231 1.727 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.798 -2.504 1.744 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -3.753 -2.483 0.634 0.00 0.00 +0.094 C ENDBRANCH 13 14 ENDBRANCH 2 12 TORSDOF 3 ENDMDL MODEL 892 REMARK Name = DCSD000996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.796 0.998 2.397 0.00 0.00 +0.051 C ATOM 2 C LIG 1 2.389 -0.055 3.308 0.00 0.00 +0.124 C ATOM 3 C LIG 1 3.652 0.318 4.192 0.00 0.00 +0.099 C ATOM 4 C LIG 1 3.953 1.774 4.391 0.00 0.00 +0.174 C ATOM 5 O LIG 1 5.018 2.102 4.968 0.00 0.00 -0.218 OA ATOM 6 C LIG 1 3.182 2.772 3.694 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.307 4.080 3.819 0.00 0.00 +0.038 A ATOM 8 C LIG 1 2.651 5.169 3.184 0.00 0.00 +0.176 A ATOM 9 O LIG 1 2.797 6.552 3.320 0.00 0.00 -0.435 OA ATOM 10 C LIG 1 1.843 6.731 2.399 0.00 0.00 +0.429 C ATOM 11 O LIG 1 1.086 5.904 1.669 0.00 0.00 -0.435 OA ATOM 12 C LIG 1 1.712 4.814 2.278 0.00 0.00 +0.176 A ATOM 13 C LIG 1 1.542 3.412 2.117 0.00 0.00 +0.036 A ATOM 14 C LIG 1 3.110 -0.262 5.399 0.00 0.00 +0.207 C ATOM 15 O LIG 1 1.894 -0.728 5.569 0.00 0.00 -0.449 OA ATOM 16 C LIG 1 1.306 -0.561 4.332 0.00 0.00 +0.313 C ATOM 17 O LIG 1 0.136 -0.815 4.087 0.00 0.00 -0.251 OA ATOM 18 C LIG 1 2.124 2.377 2.688 0.00 0.00 -0.017 A ENDROOT BRANCH 1 23 ATOM 19 C LIG 1 -0.007 -1.379 0.048 0.00 0.00 +0.175 A ATOM 20 C LIG 1 -0.621 -0.427 -0.914 0.00 0.00 +0.206 A ATOM 21 C LIG 1 -0.426 0.910 -0.731 0.00 0.00 +0.175 A ATOM 22 C LIG 1 0.379 1.244 0.415 0.00 0.00 +0.036 A ATOM 23 C LIG 1 0.982 0.537 1.330 0.00 0.00 -0.012 A ATOM 24 C LIG 1 0.691 -0.821 1.003 0.00 0.00 +0.036 A BRANCH 19 26 ATOM 25 C LIG 1 0.370 -3.614 -0.161 0.00 0.00 +0.253 C ATOM 26 O LIG 1 -0.529 -2.628 0.250 0.00 0.00 -0.468 OA ENDBRANCH 19 26 BRANCH 20 27 ATOM 27 O LIG 1 -1.336 -0.933 -1.973 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 -0.505 -1.141 -3.073 0.00 0.00 +0.253 C ENDBRANCH 20 27 BRANCH 21 29 ATOM 29 O LIG 1 -0.928 1.880 -1.557 0.00 0.00 -0.468 OA ATOM 30 C LIG 1 -1.160 3.061 -0.850 0.00 0.00 +0.253 C ENDBRANCH 21 29 ENDBRANCH 1 23 TORSDOF 4 ENDMDL MODEL 893 REMARK Name = DCSD000997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.145 0.727 0.666 0.00 0.00 +0.009 C ATOM 2 C LIG 1 0.939 0.055 0.217 0.00 0.00 +0.075 C ATOM 3 C LIG 1 1.750 -0.904 1.064 0.00 0.00 +0.282 C ATOM 4 O LIG 1 2.996 -0.487 1.099 0.00 0.00 -0.251 OA ATOM 5 C LIG 1 1.250 -1.028 2.478 0.00 0.00 +0.117 C ATOM 6 C LIG 1 0.079 -0.293 2.890 0.00 0.00 +0.202 C ATOM 7 C LIG 1 -0.573 0.523 2.047 0.00 0.00 +0.043 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -0.205 2.424 -1.089 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.842 1.625 -0.230 0.00 0.00 +0.000 C BRANCH 8 11 ATOM 10 C LIG 1 -2.212 3.180 -2.342 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.869 3.360 -2.013 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.154 4.426 -2.559 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.783 5.313 -3.433 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.126 5.132 -3.763 0.00 0.00 +0.196 A ATOM 15 C LIG 1 -2.841 4.066 -3.217 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 -2.740 5.997 -4.616 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 -2.116 6.681 -4.908 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 6 18 ATOM 18 O LIG 1 -0.344 -0.462 4.191 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 0.237 -1.079 4.648 0.00 0.00 +0.000 HD ENDBRANCH 6 18 BRANCH 3 20 ATOM 20 O LIG 1 1.678 -2.189 0.468 0.00 0.00 -0.422 OA BRANCH 20 21 ATOM 21 C LIG 1 0.330 -2.653 0.394 0.00 0.00 +0.324 C ATOM 22 O LIG 1 -0.257 -2.234 -0.837 0.00 0.00 -0.316 OA ATOM 23 C LIG 1 0.472 -2.693 -1.976 0.00 0.00 +0.185 C ATOM 24 C LIG 1 0.474 -4.225 -2.023 0.00 0.00 +0.214 C ATOM 25 C LIG 1 1.030 -4.805 -0.722 0.00 0.00 +0.221 C ATOM 26 C LIG 1 0.354 -4.178 0.496 0.00 0.00 +0.254 C BRANCH 24 27 ATOM 27 O LIG 1 1.288 -4.688 -3.098 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 2.186 -4.370 -2.921 0.00 0.00 +0.000 HD ENDBRANCH 24 27 BRANCH 25 29 ATOM 29 O LIG 1 0.794 -6.214 -0.717 0.00 0.00 -0.217 OA ATOM 30 H LIG 1 1.157 -6.548 0.117 0.00 0.00 +0.000 HD ENDBRANCH 25 29 BRANCH 26 31 ATOM 31 O LIG 1 -0.983 -4.671 0.570 0.00 0.00 -0.213 OA ATOM 32 H LIG 1 -1.385 -4.257 1.349 0.00 0.00 +0.000 HD ENDBRANCH 26 31 BRANCH 23 33 ATOM 33 C LIG 1 -0.188 -2.081 -3.208 0.00 0.00 +0.214 C BRANCH 33 34 ATOM 34 O LIG 1 -0.158 -0.671 -3.081 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 -0.582 -0.303 -3.875 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 894 REMARK Name = DCSD000998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.659 0.023 4.065 0.00 0.00 +0.219 C ATOM 2 O LIG 1 -0.897 0.261 2.668 0.00 0.00 -0.472 OA ATOM 3 C LIG 1 -2.192 0.577 2.348 0.00 0.00 +0.138 A ATOM 4 C LIG 1 -2.533 0.478 0.997 0.00 0.00 +0.057 A ATOM 5 C LIG 1 -3.827 0.784 0.579 0.00 0.00 +0.198 A ATOM 6 C LIG 1 -4.780 1.195 1.509 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -4.438 1.307 2.857 0.00 0.00 +0.198 A ATOM 8 C LIG 1 -3.137 1.012 3.287 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -2.785 1.147 4.744 0.00 0.00 +0.070 C ATOM 10 C LIG 1 -1.272 1.117 4.948 0.00 0.00 +0.200 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.498 0.027 -0.029 0.00 0.00 +0.091 C ATOM 12 C LIG 1 -1.048 -1.421 0.273 0.00 0.00 +0.204 C ATOM 13 C LIG 1 0.289 -1.719 -0.420 0.00 0.00 +0.219 C ATOM 14 O LIG 1 1.316 -0.822 0.025 0.00 0.00 -0.472 OA ATOM 15 C LIG 1 0.997 0.502 -0.111 0.00 0.00 +0.142 A ATOM 16 C LIG 1 2.077 1.387 -0.183 0.00 0.00 +0.079 A ATOM 17 C LIG 1 1.852 2.752 -0.348 0.00 0.00 +0.202 A ATOM 18 C LIG 1 0.550 3.233 -0.441 0.00 0.00 +0.084 A ATOM 19 C LIG 1 -0.529 2.352 -0.350 0.00 0.00 +0.198 A ATOM 20 C LIG 1 -0.320 0.975 -0.155 0.00 0.00 +0.057 A BRANCH 13 21 ATOM 21 C LIG 1 0.776 -3.129 -0.135 0.00 0.00 +0.023 A ATOM 22 C LIG 1 1.004 -3.536 1.179 0.00 0.00 +0.045 A ATOM 23 C LIG 1 1.453 -4.830 1.440 0.00 0.00 +0.234 A ATOM 24 C LIG 1 1.674 -5.718 0.387 0.00 0.00 +0.234 A ATOM 25 C LIG 1 1.446 -5.311 -0.927 0.00 0.00 +0.045 A ATOM 26 C LIG 1 0.997 -4.016 -1.189 0.00 0.00 +0.003 A BRANCH 23 27 ATOM 27 O LIG 1 1.672 -5.217 2.728 0.00 0.00 -0.283 OA ATOM 28 H LIG 1 1.472 -4.487 3.336 0.00 0.00 +0.000 HD ENDBRANCH 23 27 BRANCH 24 29 ATOM 29 O LIG 1 2.113 -6.985 0.629 0.00 0.00 -0.283 OA ATOM 30 H LIG 1 2.215 -7.469 -0.205 0.00 0.00 +0.000 HD ENDBRANCH 24 29 ENDBRANCH 13 21 BRANCH 12 31 ATOM 31 O LIG 1 -2.031 -2.326 -0.231 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 -2.085 -2.167 -1.185 0.00 0.00 +0.000 HD ENDBRANCH 12 31 BRANCH 17 33 ATOM 33 O LIG 1 2.905 3.610 -0.431 0.00 0.00 -0.286 OA ATOM 34 H LIG 1 3.742 3.125 -0.359 0.00 0.00 +0.000 HD ENDBRANCH 17 33 BRANCH 19 35 ATOM 35 O LIG 1 -1.786 2.868 -0.471 0.00 0.00 -0.287 OA ATOM 36 H LIG 1 -1.740 3.826 -0.611 0.00 0.00 +0.000 HD ENDBRANCH 19 35 ENDBRANCH 4 11 BRANCH 1 38 ATOM 37 C LIG 1 1.294 -1.002 5.291 0.00 0.00 +0.003 A ATOM 38 C LIG 1 0.832 -0.129 4.306 0.00 0.00 +0.023 A ATOM 39 C LIG 1 1.740 0.604 3.542 0.00 0.00 +0.045 A ATOM 40 C LIG 1 3.110 0.463 3.762 0.00 0.00 +0.234 A ATOM 41 C LIG 1 3.572 -0.411 4.747 0.00 0.00 +0.234 A ATOM 42 C LIG 1 2.664 -1.143 5.511 0.00 0.00 +0.045 A BRANCH 40 43 ATOM 43 O LIG 1 3.987 1.184 3.010 0.00 0.00 -0.283 OA ATOM 44 H LIG 1 3.507 1.740 2.376 0.00 0.00 +0.000 HD ENDBRANCH 40 43 BRANCH 41 45 ATOM 45 O LIG 1 4.908 -0.558 4.972 0.00 0.00 -0.283 OA ATOM 46 H LIG 1 5.059 -1.198 5.685 0.00 0.00 +0.000 HD ENDBRANCH 41 45 ENDBRANCH 1 38 BRANCH 5 47 ATOM 47 O LIG 1 -4.179 0.686 -0.734 0.00 0.00 -0.287 OA ATOM 48 H LIG 1 -5.110 0.933 -0.850 0.00 0.00 +0.000 HD ENDBRANCH 5 47 BRANCH 7 49 ATOM 49 O LIG 1 -5.394 1.711 3.742 0.00 0.00 -0.287 OA ATOM 50 H LIG 1 -6.230 1.873 3.279 0.00 0.00 +0.000 HD ENDBRANCH 7 49 BRANCH 10 51 ATOM 51 O LIG 1 -0.726 2.391 4.601 0.00 0.00 -0.218 OA ATOM 52 H LIG 1 -1.145 3.036 5.188 0.00 0.00 +0.000 HD ENDBRANCH 10 51 TORSDOF 13 ENDMDL MODEL 895 REMARK Name = DCSD001000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -2.379 0.271 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.021 -2.462 -0.837 0.00 0.00 +0.000 C ATOM 3 O LIG 1 0.107 -1.317 -1.681 0.00 0.00 +0.000 OA ATOM 4 P LIG 1 -0.090 0.138 -0.969 0.00 0.00 +0.000 P ATOM 5 O LIG 1 -1.542 0.372 -0.634 0.00 0.00 +0.000 OA ATOM 6 N LIG 1 0.937 0.079 0.338 0.00 0.00 +0.000 NA ATOM 7 H LIG 1 0.862 0.872 0.961 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.896 -1.136 1.149 0.00 0.00 +0.000 C ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 0.570 1.227 -2.030 0.00 0.00 +0.000 NA BRANCH 9 10 ATOM 10 C LIG 1 1.005 2.505 -1.471 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -0.125 3.260 -0.792 0.00 0.00 +0.000 C ATOM 12 CL LIG 1 0.440 4.813 -0.129 0.00 0.00 +0.000 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -0.162 1.454 -3.274 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -0.156 0.238 -4.186 0.00 0.00 +0.000 C ATOM 15 CL LIG 1 -1.051 0.554 -5.693 0.00 0.00 +0.000 Cl ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 4 9 TORSDOF 5 ENDMDL MODEL 896 REMARK Name = DCSD001001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.231 0.217 -2.040 0.00 0.00 +0.184 C ATOM 2 O LIG 1 -2.980 -0.566 -2.666 0.00 0.00 -0.217 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.034 -0.319 -1.466 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.019 -0.832 -2.139 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.218 -1.357 -1.252 0.00 0.00 +0.081 A ATOM 6 N LIG 1 1.289 -1.345 0.048 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.140 -0.795 0.497 0.00 0.00 +0.099 A ATOM 8 C LIG 1 2.315 -1.895 -2.035 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.318 -1.938 -3.238 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.326 -1.511 -4.194 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.307 -1.014 -3.532 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.837 -0.360 -0.047 0.00 0.00 +0.019 A BRANCH 10 13 ATOM 13 O LIG 1 1.646 -0.987 -5.417 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 2.381 -1.904 -6.168 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 C LIG 1 -1.212 3.236 -3.886 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -1.223 3.804 -2.429 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.473 2.544 -1.649 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -2.664 1.632 -1.821 0.00 0.00 +0.109 C ATOM 19 N LIG 1 -3.490 2.208 -3.018 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -3.644 3.664 -2.607 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -2.562 4.486 -2.337 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.407 2.439 -4.059 0.00 0.00 +0.076 C BRANCH 15 24 ATOM 23 C LIG 1 0.789 3.656 -5.718 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -0.183 3.453 -4.829 0.00 0.00 -0.025 C ENDBRANCH 15 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 897 REMARK Name = DCSD001002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.231 0.217 -2.040 0.00 0.00 +0.184 C ATOM 2 O LIG 1 -2.980 -0.566 -2.666 0.00 0.00 -0.217 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.034 -0.319 -1.466 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.019 -0.832 -2.139 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.218 -1.357 -1.252 0.00 0.00 +0.081 A ATOM 6 N LIG 1 1.289 -1.345 0.048 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.140 -0.795 0.497 0.00 0.00 +0.099 A ATOM 8 C LIG 1 2.315 -1.895 -2.035 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.318 -1.938 -3.238 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.326 -1.511 -4.194 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.307 -1.014 -3.532 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.837 -0.360 -0.047 0.00 0.00 +0.019 A BRANCH 10 13 ATOM 13 O LIG 1 1.646 -0.987 -5.417 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 2.381 -1.904 -6.168 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 C LIG 1 -1.212 3.236 -3.886 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -1.223 3.804 -2.429 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.473 2.544 -1.649 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -2.664 1.632 -1.821 0.00 0.00 +0.109 C ATOM 19 N LIG 1 -3.490 2.208 -3.018 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -3.644 3.664 -2.607 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -2.562 4.486 -2.337 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.407 2.439 -4.059 0.00 0.00 +0.076 C BRANCH 15 24 ATOM 23 C LIG 1 0.789 3.656 -5.718 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -0.183 3.453 -4.829 0.00 0.00 -0.025 C ENDBRANCH 15 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 898 REMARK Name = DCSD001003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.231 0.217 -2.040 0.00 0.00 +0.184 C ATOM 2 O LIG 1 -2.980 -0.566 -2.666 0.00 0.00 -0.217 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.034 -0.319 -1.466 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.019 -0.832 -2.139 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.218 -1.357 -1.252 0.00 0.00 +0.081 A ATOM 6 N LIG 1 1.289 -1.345 0.048 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.140 -0.795 0.497 0.00 0.00 +0.099 A ATOM 8 C LIG 1 2.315 -1.895 -2.035 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.318 -1.938 -3.238 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.326 -1.511 -4.194 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.307 -1.014 -3.532 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.837 -0.360 -0.047 0.00 0.00 +0.019 A BRANCH 10 13 ATOM 13 O LIG 1 1.646 -0.987 -5.417 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 2.381 -1.904 -6.168 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 C LIG 1 -1.212 3.236 -3.886 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -1.223 3.804 -2.429 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.473 2.544 -1.649 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -2.664 1.632 -1.821 0.00 0.00 +0.109 C ATOM 19 N LIG 1 -3.490 2.208 -3.018 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -3.644 3.664 -2.607 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -2.562 4.486 -2.337 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.407 2.439 -4.059 0.00 0.00 +0.076 C BRANCH 15 24 ATOM 23 C LIG 1 0.789 3.656 -5.718 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -0.183 3.453 -4.829 0.00 0.00 -0.025 C ENDBRANCH 15 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 899 REMARK Name = DCSD001004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.654 -0.103 -4.184 0.00 0.00 +0.165 C ATOM 2 C LIG 1 5.943 -0.618 -4.635 0.00 0.00 +0.126 C ATOM 3 C LIG 1 6.209 -2.125 -4.710 0.00 0.00 +0.025 C ATOM 4 C LIG 1 5.106 -3.133 -4.055 0.00 0.00 +0.030 C ATOM 5 C LIG 1 4.775 -4.110 -5.111 0.00 0.00 +0.068 C ATOM 6 N LIG 1 4.915 -4.543 -6.510 0.00 0.00 -0.274 NA ATOM 7 C LIG 1 5.848 -3.492 -7.175 0.00 0.00 +0.115 C ATOM 8 C LIG 1 5.243 -2.703 -8.354 0.00 0.00 +0.064 C ATOM 9 N LIG 1 5.911 -1.840 -9.085 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 4.942 -1.425 -9.958 0.00 0.00 +0.084 C ATOM 11 C LIG 1 3.719 -2.004 -9.790 0.00 0.00 +0.015 C ATOM 12 C LIG 1 2.696 -1.591 -10.696 0.00 0.00 +0.004 C ATOM 13 C LIG 1 2.867 -0.777 -11.569 0.00 0.00 +0.037 C ATOM 14 C LIG 1 4.085 -0.067 -11.888 0.00 0.00 +0.140 C ATOM 15 C LIG 1 5.002 -0.474 -11.036 0.00 0.00 +0.056 C ATOM 16 C LIG 1 3.812 -2.849 -8.777 0.00 0.00 -0.005 C ATOM 17 C LIG 1 2.990 -3.745 -8.107 0.00 0.00 +0.045 C ATOM 18 C LIG 1 3.602 -4.438 -7.117 0.00 0.00 +0.077 C ATOM 19 C LIG 1 3.978 -2.296 -3.674 0.00 0.00 +0.043 C ATOM 20 C LIG 1 6.299 -2.536 -6.135 0.00 0.00 +0.013 C ATOM 21 C LIG 1 3.602 -0.944 -3.671 0.00 0.00 +0.196 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 3.712 1.486 -5.511 0.00 0.00 +0.174 C ATOM 23 O LIG 1 4.423 1.243 -4.337 0.00 0.00 -0.349 OA ENDBRANCH 1 23 BRANCH 14 24 ATOM 24 O LIG 1 4.061 1.234 -12.316 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 3.327 1.351 -13.495 0.00 0.00 +0.253 C ENDBRANCH 14 24 BRANCH 2 26 ATOM 26 C LIG 1 7.053 0.283 -4.966 0.00 0.00 +0.319 C ATOM 27 O LIG 1 7.571 0.326 -6.072 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 7.360 1.009 -3.860 0.00 0.00 -0.444 OA ATOM 29 C LIG 1 8.408 1.932 -3.994 0.00 0.00 +0.256 C ENDBRANCH 26 28 ENDBRANCH 2 26 BRANCH 21 30 ATOM 30 O LIG 1 2.590 -0.464 -2.889 0.00 0.00 -0.447 OA BRANCH 30 31 ATOM 31 C LIG 1 1.367 -1.032 -3.132 0.00 0.00 +0.341 C ATOM 32 O LIG 1 1.084 -1.897 -3.947 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 C LIG 1 0.396 -0.444 -2.239 0.00 0.00 +0.082 A ATOM 34 C LIG 1 0.641 0.417 -1.130 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -0.145 0.876 -0.195 0.00 0.00 +0.176 A ATOM 36 C LIG 1 -1.558 0.444 -0.260 0.00 0.00 +0.206 A ATOM 37 C LIG 1 -1.939 -0.388 -1.278 0.00 0.00 +0.176 A ATOM 38 C LIG 1 -0.872 -0.743 -2.177 0.00 0.00 +0.047 A BRANCH 35 39 ATOM 39 O LIG 1 0.327 1.691 0.793 0.00 0.00 -0.468 OA ATOM 40 C LIG 1 0.866 2.861 0.256 0.00 0.00 +0.253 C ENDBRANCH 35 39 BRANCH 36 41 ATOM 41 O LIG 1 -2.374 0.929 0.729 0.00 0.00 -0.465 OA ATOM 42 C LIG 1 -3.416 1.677 0.183 0.00 0.00 +0.253 C ENDBRANCH 36 41 BRANCH 37 43 ATOM 43 O LIG 1 -3.191 -0.889 -1.500 0.00 0.00 -0.468 OA ATOM 44 C LIG 1 -3.180 -2.284 -1.464 0.00 0.00 +0.253 C ENDBRANCH 37 43 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 21 30 TORSDOF 10 ENDMDL MODEL 900 REMARK Name = DCSD001005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.000 C ATOM 2 C LIG 1 5.274 -1.673 -0.217 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.904 -0.258 0.856 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.860 -2.430 1.033 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.781 -1.857 1.707 0.00 0.00 +0.042 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 8 C LIG 1 1.825 0.315 1.530 0.00 0.00 +0.042 A BRANCH 7 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -0.942 -0.605 2.841 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 6.419 -2.288 -0.912 0.00 0.00 +0.006 A ATOM 12 C LIG 1 7.716 -1.856 -0.634 0.00 0.00 +0.042 A ATOM 13 C LIG 1 8.801 -2.439 -1.289 0.00 0.00 +0.199 A ATOM 14 C LIG 1 8.588 -3.454 -2.222 0.00 0.00 +0.084 A ATOM 15 C LIG 1 7.292 -3.885 -2.500 0.00 0.00 +0.199 A ATOM 16 C LIG 1 6.207 -3.302 -1.845 0.00 0.00 +0.042 A BRANCH 13 17 ATOM 17 O LIG 1 10.066 -2.018 -1.018 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 10.050 -1.311 -0.353 0.00 0.00 +0.000 HD ENDBRANCH 13 17 BRANCH 15 19 ATOM 19 O LIG 1 7.085 -4.877 -3.410 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 6.137 -5.065 -3.493 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 2 11 TORSDOF 5 ENDMDL MODEL 901 REMARK Name = DCSD001006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.199 A ATOM 4 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.081 A ATOM 5 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 6 O LIG 1 3.727 1.324 2.810 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.081 A ATOM 8 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.199 A ATOM 9 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.049 A ATOM 10 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.083 A ATOM 11 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.010 A ATOM 12 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.045 A ATOM 13 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 14 O LIG 1 5.007 -3.368 0.595 0.00 0.00 -0.287 OA ATOM 15 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ATOM 16 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.004 A ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 9.072 -2.211 3.488 0.00 0.00 +0.388 C ATOM 18 O LIG 1 9.357 -3.342 2.942 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 9.879 -1.608 4.291 0.00 0.00 -0.241 OA ENDBRANCH 10 17 BRANCH 3 20 ATOM 20 O LIG 1 1.457 1.362 1.622 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 2.147 1.711 2.207 0.00 0.00 +0.000 HD ENDBRANCH 3 20 BRANCH 8 22 ATOM 22 O LIG 1 5.953 1.435 4.071 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 5.079 1.758 3.804 0.00 0.00 +0.000 HD ENDBRANCH 8 22 TORSDOF 3 ENDMDL MODEL 902 REMARK Name = DCSD001007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.022 5.355 -0.163 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.870 4.250 -0.202 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.332 2.958 -0.168 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -2.263 1.820 -0.220 0.00 0.00 +0.263 A ATOM 5 O LIG 1 -3.474 1.856 -0.321 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.576 0.429 -0.147 0.00 0.00 -0.279 N ATOM 7 C LIG 1 -2.322 -0.807 -0.432 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -1.695 -2.010 0.273 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -0.215 -2.013 0.169 0.00 0.00 +0.002 C ATOM 10 C LIG 1 0.578 -0.944 -0.003 0.00 0.00 +0.112 C ATOM 11 N LIG 1 1.940 -1.196 -0.046 0.00 0.00 -0.243 NA ATOM 12 C LIG 1 2.019 -2.492 0.098 0.00 0.00 +0.081 C ATOM 13 C LIG 1 3.218 -3.339 0.131 0.00 0.00 +0.019 C ATOM 14 C LIG 1 3.057 -4.659 0.294 0.00 0.00 +0.002 C ATOM 15 C LIG 1 1.729 -5.355 0.450 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.542 -4.433 0.409 0.00 0.00 +0.001 C ATOM 17 C LIG 1 0.684 -3.119 0.245 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -0.003 0.405 -0.069 0.00 0.00 +0.164 A ATOM 19 N LIG 1 0.698 1.490 -0.054 0.00 0.00 -0.227 NA ATOM 20 C LIG 1 0.060 2.751 -0.096 0.00 0.00 +0.087 A ATOM 21 C LIG 1 0.889 3.881 -0.058 0.00 0.00 +0.019 A ATOM 22 C LIG 1 0.356 5.171 -0.090 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 903 REMARK Name = DCSD001008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 17 ATOM 14 C LIG 1 -2.211 2.233 5.419 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.931 1.708 5.592 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.212 1.244 4.490 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.140 A ATOM 18 C LIG 1 -2.055 1.830 3.042 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -2.773 2.294 4.144 0.00 0.00 +0.003 A BRANCH 16 20 ATOM 20 C LIG 1 1.157 0.685 4.694 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 O LIG 1 1.108 -0.732 4.587 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 2.013 -1.054 4.725 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9 ENDMDL MODEL 904 REMARK Name = DCSD001010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.261 0.165 2.951 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.129 1.038 2.320 0.00 0.00 -0.003 C ATOM 3 C LIG 1 0.968 0.631 0.754 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.559 0.919 0.078 0.00 0.00 -0.003 C ATOM 5 C LIG 1 -0.961 0.012 -1.167 0.00 0.00 +0.061 C ATOM 6 C LIG 1 -0.646 -1.567 -1.109 0.00 0.00 +0.133 C ATOM 7 O LIG 1 -0.210 -1.946 -2.458 0.00 0.00 -0.456 OA ATOM 8 C LIG 1 0.157 -0.835 -3.168 0.00 0.00 +0.317 C ATOM 9 O LIG 1 0.669 -0.785 -4.272 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 0.474 -1.731 -0.187 0.00 0.00 +0.040 C ATOM 11 C LIG 1 -1.893 -2.391 -0.718 0.00 0.00 +0.043 C ATOM 12 C LIG 1 -0.214 0.289 -2.388 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -1.515 0.653 1.190 0.00 0.00 -0.001 C ATOM 14 C LIG 1 -1.459 0.535 2.546 0.00 0.00 -0.000 C ATOM 15 C LIG 1 -0.641 2.434 -0.331 0.00 0.00 -0.001 C ATOM 16 C LIG 1 1.147 -0.818 0.551 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -0.174 0.728 2.954 0.00 0.00 -0.000 C ATOM 18 C LIG 1 1.510 2.540 2.484 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 905 REMARK Name = DCSD001012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.045 0.439 1.246 0.00 0.00 +0.136 C ATOM 2 O LIG 1 1.830 0.924 0.190 0.00 0.00 -0.352 OA ATOM 3 C LIG 1 1.309 0.170 -0.761 0.00 0.00 +0.141 C ATOM 4 C LIG 1 0.268 -0.828 -0.666 0.00 0.00 +0.076 C ATOM 5 C LIG 1 -1.058 -0.380 -1.254 0.00 0.00 +0.136 C ATOM 6 O LIG 1 -2.034 0.007 -0.324 0.00 0.00 -0.352 OA ATOM 7 C LIG 1 -1.306 -0.182 0.763 0.00 0.00 +0.141 C ATOM 8 C LIG 1 0.055 -0.652 0.879 0.00 0.00 +0.076 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 2.246 1.959 2.905 0.00 0.00 +0.001 A ATOM 10 C LIG 1 1.301 0.919 2.561 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.738 0.509 3.676 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.950 0.945 5.024 0.00 0.00 +0.176 A ATOM 13 O LIG 1 0.367 0.529 6.225 0.00 0.00 -0.435 OA ATOM 14 C LIG 1 1.118 1.417 6.885 0.00 0.00 +0.429 C ATOM 15 O LIG 1 2.037 2.318 6.522 0.00 0.00 -0.435 OA ATOM 16 C LIG 1 1.873 1.934 5.187 0.00 0.00 +0.176 A ATOM 17 C LIG 1 2.506 2.405 3.996 0.00 0.00 +0.040 A ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 C LIG 1 -1.410 -0.418 -2.633 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -0.663 -0.844 -3.628 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -0.955 -0.912 -5.029 0.00 0.00 +0.176 A ATOM 21 O LIG 1 -0.183 -1.358 -6.106 0.00 0.00 -0.435 OA ATOM 22 C LIG 1 -1.191 -1.067 -6.935 0.00 0.00 +0.429 C ATOM 23 O LIG 1 -2.418 -0.561 -6.775 0.00 0.00 -0.435 OA ATOM 24 C LIG 1 -2.190 -0.471 -5.397 0.00 0.00 +0.176 A ATOM 25 C LIG 1 -3.030 -0.000 -4.341 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -2.675 0.010 -3.188 0.00 0.00 +0.001 A ENDBRANCH 5 18 TORSDOF 2 ENDMDL MODEL 906 REMARK Name = DCSD001013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.029 1.291 0.597 0.00 0.00 +0.011 C ATOM 2 C LIG 1 1.126 0.849 -0.257 0.00 0.00 +0.207 C ATOM 3 C LIG 1 1.208 -0.676 -0.450 0.00 0.00 +0.217 C ATOM 4 C LIG 1 -0.173 -1.330 -0.595 0.00 0.00 +0.190 C ATOM 5 C LIG 1 -1.115 -0.971 0.563 0.00 0.00 +0.068 C ATOM 6 C LIG 1 -1.016 0.468 0.974 0.00 0.00 +0.058 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -2.101 1.055 1.854 0.00 0.00 +0.384 C ATOM 8 O LIG 1 -2.230 0.504 2.982 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -2.737 2.020 1.346 0.00 0.00 -0.241 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 0.987 1.492 -1.522 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 1.008 2.446 -1.350 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 3 12 ATOM 12 O LIG 1 1.872 -1.234 0.684 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 2.753 -0.831 0.711 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 4 14 ATOM 14 O LIG 1 -0.781 -0.916 -1.818 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 -1.621 -1.395 -1.883 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 907 REMARK Name = DCSD001014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.482 -2.034 -0.721 0.00 0.00 +0.090 C ATOM 2 N LIG 1 2.085 -2.305 -0.412 0.00 0.00 -0.272 NA ATOM 3 C LIG 1 1.643 -1.428 0.767 0.00 0.00 +0.062 C ATOM 4 C LIG 1 1.350 0.091 0.524 0.00 0.00 +0.058 C ATOM 5 C LIG 1 0.007 0.192 -0.487 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -1.233 -0.280 0.308 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.495 0.281 0.279 0.00 0.00 +0.225 A ATOM 8 O LIG 1 -2.963 1.250 -0.380 0.00 0.00 -0.284 OA ATOM 9 C LIG 1 -3.540 -0.334 1.169 0.00 0.00 +0.177 A ATOM 10 C LIG 1 -3.171 -1.339 1.907 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -1.933 -1.899 1.942 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -0.947 -1.489 1.212 0.00 0.00 -0.021 A ATOM 13 C LIG 1 0.073 1.579 -0.993 0.00 0.00 +0.077 C ATOM 14 C LIG 1 1.126 2.554 -1.248 0.00 0.00 +0.207 C ATOM 15 O LIG 1 0.919 3.617 -1.806 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 2.459 2.070 -0.750 0.00 0.00 +0.169 C ATOM 17 C LIG 1 0.324 -0.788 -1.563 0.00 0.00 +0.022 C ATOM 18 C LIG 1 2.390 0.975 -0.049 0.00 0.00 +0.011 C ATOM 19 C LIG 1 0.404 -1.898 1.348 0.00 0.00 +0.042 C ATOM 20 C LIG 1 1.251 -1.792 -1.501 0.00 0.00 +0.072 C ENDROOT BRANCH 9 21 ATOM 21 O LIG 1 -4.824 0.151 1.227 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 -5.738 -0.841 0.876 0.00 0.00 +0.253 C ENDBRANCH 9 21 BRANCH 16 23 ATOM 23 O LIG 1 3.595 2.825 -0.774 0.00 0.00 -0.469 OA ATOM 24 C LIG 1 4.093 2.932 -2.074 0.00 0.00 +0.253 C ENDBRANCH 16 23 TORSDOF 2 ENDMDL MODEL 908 REMARK Name = DCSD001015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 0.605 2.762 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.201 0.101 1.625 0.00 0.00 +0.000 A ATOM 3 O LIG 1 -1.852 -0.566 0.613 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 -0.909 -0.773 -0.398 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.494 -0.468 0.091 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.303 -1.741 0.361 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.139 0.373 -0.997 0.00 0.00 +0.000 C ATOM 8 O LIG 1 1.721 1.431 -0.764 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 1.080 -0.216 -2.407 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.232 -0.930 -2.720 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -0.469 -1.394 -3.835 0.00 0.00 +0.000 OA ATOM 12 C LIG 1 -1.267 -1.024 -1.661 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.168 0.237 1.373 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.985 0.885 2.282 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.399 1.408 3.439 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.293 2.115 4.420 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.980 1.268 3.677 0.00 0.00 +0.000 A ATOM 18 O LIG 1 -1.492 1.757 4.751 0.00 0.00 -1.000 OA ENDROOT BRANCH 1 19 ATOM 19 C LIG 1 -3.237 0.424 2.945 0.00 0.00 +0.000 C ATOM 20 O LIG 1 -3.753 -0.167 3.891 0.00 0.00 +0.000 OA ATOM 21 C LIG 1 -4.140 1.009 1.903 0.00 0.00 +0.000 C ENDBRANCH 1 19 BRANCH 9 22 ATOM 22 C LIG 1 1.407 0.803 -3.457 0.00 0.00 +0.000 C ATOM 23 O LIG 1 0.527 1.443 -4.031 0.00 0.00 +0.000 OA ATOM 24 C LIG 1 2.864 1.003 -3.775 0.00 0.00 +0.000 C ENDBRANCH 9 22 BRANCH 14 25 ATOM 25 O LIG 1 2.322 0.991 2.067 0.00 0.00 +0.000 OA ATOM 26 H LIG 1 2.565 0.563 1.230 0.00 0.00 +0.000 HD ENDBRANCH 14 25 TORSDOF 3 ENDMDL MODEL 909 REMARK Name = DCSD001016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 2.483 -2.325 0.00 0.00 -0.020 C ATOM 2 C LIG 1 1.670 1.377 -1.575 0.00 0.00 +0.040 C ATOM 3 C LIG 1 1.088 0.931 -0.293 0.00 0.00 +0.095 C ATOM 4 N LIG 1 -0.189 1.782 -0.056 0.00 0.00 -0.283 N ATOM 5 C LIG 1 -0.463 2.952 -0.809 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -1.399 3.726 -0.666 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.985 1.153 0.835 0.00 0.00 +0.090 C ATOM 8 C LIG 1 -1.253 -0.105 1.516 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.106 -0.964 1.258 0.00 0.00 +0.069 C ATOM 10 N LIG 1 -0.031 -2.491 1.524 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 1.085 -3.113 0.816 0.00 0.00 +0.072 C ATOM 12 C LIG 1 2.061 -2.783 -0.078 0.00 0.00 +0.017 C ATOM 13 C LIG 1 1.836 -1.503 -0.486 0.00 0.00 -0.000 C ATOM 14 C LIG 1 -1.306 -2.861 0.911 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -2.477 -2.228 0.613 0.00 0.00 +0.017 C ATOM 16 C LIG 1 -2.350 -0.910 0.944 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.722 -0.569 -0.234 0.00 0.00 +0.036 C ATOM 18 C LIG 1 0.483 3.123 -1.898 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 910 REMARK Name = DCSD001017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 -3.043 -1.930 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -1.225 -2.204 -0.889 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.378 -1.404 0.017 0.00 0.00 +0.090 C ATOM 4 N LIG 1 1.037 -1.328 -0.612 0.00 0.00 -0.287 N ATOM 5 C LIG 1 1.462 -2.189 -1.653 0.00 0.00 +0.225 C ATOM 6 O LIG 1 2.577 -2.253 -2.151 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.701 -0.278 -0.081 0.00 0.00 +0.090 C ATOM 8 C LIG 1 1.579 0.948 0.694 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.097 0.822 1.353 0.00 0.00 +0.069 C ATOM 10 N LIG 1 -0.478 2.155 1.914 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 -1.920 1.945 2.017 0.00 0.00 +0.072 C ATOM 12 C LIG 1 -2.866 1.036 1.644 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -2.260 0.105 0.856 0.00 0.00 -0.000 C ATOM 14 C LIG 1 -0.170 3.153 0.891 0.00 0.00 +0.072 C ATOM 15 C LIG 1 0.770 3.305 -0.085 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.563 2.195 -0.097 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.900 0.025 0.290 0.00 0.00 +0.036 C ATOM 18 C LIG 1 0.374 -2.990 -2.179 0.00 0.00 +0.085 C ENDROOT TORSDOF 0 ENDMDL MODEL 911 REMARK Name = DCSD001018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 10.936 7.337 -1.685 0.00 0.00 -0.020 C ATOM 2 C LIG 1 11.778 6.088 -1.791 0.00 0.00 +0.110 C ATOM 3 C LIG 1 12.547 6.376 -3.077 0.00 0.00 +0.032 C ATOM 4 C LIG 1 11.421 6.877 -4.008 0.00 0.00 +0.006 C ATOM 5 C LIG 1 10.540 5.641 -4.404 0.00 0.00 +0.001 C ATOM 6 C LIG 1 9.529 5.837 -5.623 0.00 0.00 +0.001 C ATOM 7 C LIG 1 9.163 4.400 -6.107 0.00 0.00 +0.000 C ATOM 8 C LIG 1 10.214 6.639 -6.807 0.00 0.00 +0.010 C ATOM 9 C LIG 1 9.238 7.027 -7.980 0.00 0.00 +0.090 C ATOM 10 C LIG 1 9.866 8.005 -8.997 0.00 0.00 +0.011 C ATOM 11 C LIG 1 7.928 7.645 -7.463 0.00 0.00 +0.011 C ATOM 12 C LIG 1 7.261 6.827 -6.365 0.00 0.00 +0.001 C ATOM 13 C LIG 1 10.959 7.885 -6.274 0.00 0.00 +0.001 C ATOM 14 C LIG 1 8.215 6.544 -5.207 0.00 0.00 +0.000 C ATOM 15 C LIG 1 9.909 4.986 -3.144 0.00 0.00 +0.003 C ATOM 16 C LIG 1 12.020 7.524 -5.251 0.00 0.00 +0.000 C ATOM 17 C LIG 1 10.907 4.840 -1.985 0.00 0.00 +0.031 C ATOM 18 C LIG 1 10.735 7.908 -3.070 0.00 0.00 +0.024 C ATOM 19 C LIG 1 10.470 7.896 -0.562 0.00 0.00 -0.007 C ENDROOT BRANCH 9 20 ATOM 20 C LIG 1 8.934 5.816 -8.831 0.00 0.00 +0.318 C ATOM 21 O LIG 1 7.805 5.406 -9.061 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 10.100 5.274 -9.285 0.00 0.00 -0.422 OA BRANCH 22 23 ATOM 23 C LIG 1 9.958 4.112 -10.109 0.00 0.00 +0.324 C ATOM 24 O LIG 1 9.610 4.502 -11.436 0.00 0.00 -0.316 OA ATOM 25 C LIG 1 10.568 5.389 -12.017 0.00 0.00 +0.185 C ATOM 26 C LIG 1 11.929 4.695 -12.137 0.00 0.00 +0.214 C ATOM 27 C LIG 1 12.391 4.172 -10.777 0.00 0.00 +0.221 C ATOM 28 C LIG 1 11.290 3.362 -10.093 0.00 0.00 +0.254 C BRANCH 28 29 ATOM 29 O LIG 1 11.684 3.119 -8.743 0.00 0.00 -0.213 OA ATOM 30 H LIG 1 12.515 2.623 -8.785 0.00 0.00 +0.000 HD ENDBRANCH 28 29 BRANCH 27 31 ATOM 31 O LIG 1 13.533 3.336 -10.977 0.00 0.00 -0.217 OA ATOM 32 H LIG 1 13.244 2.614 -11.555 0.00 0.00 +0.000 HD ENDBRANCH 27 31 BRANCH 26 33 ATOM 33 O LIG 1 12.912 5.609 -12.617 0.00 0.00 -0.218 OA ATOM 34 H LIG 1 12.970 6.321 -11.963 0.00 0.00 +0.000 HD ENDBRANCH 26 33 BRANCH 25 35 ATOM 35 C LIG 1 10.018 5.818 -13.374 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 O LIG 1 8.761 6.437 -13.176 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 8.431 6.701 -14.052 0.00 0.00 +0.000 HD ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 9 20 BRANCH 2 38 ATOM 38 O LIG 1 12.657 5.926 -0.695 0.00 0.00 -0.330 OA BRANCH 38 39 ATOM 39 C LIG 1 13.731 5.045 -1.002 0.00 0.00 +0.266 C ATOM 40 O LIG 1 14.822 5.785 -1.547 0.00 0.00 -0.326 OA ATOM 41 C LIG 1 15.281 6.813 -0.666 0.00 0.00 +0.183 C ATOM 42 C LIG 1 15.810 6.200 0.634 0.00 0.00 +0.214 C ATOM 43 C LIG 1 14.743 5.323 1.293 0.00 0.00 +0.217 C ATOM 44 C LIG 1 14.142 4.339 0.290 0.00 0.00 +0.207 C BRANCH 43 45 ATOM 45 O LIG 1 13.709 6.170 1.797 0.00 0.00 -0.217 OA ATOM 46 H LIG 1 14.129 6.760 2.441 0.00 0.00 +0.000 HD ENDBRANCH 43 45 BRANCH 42 47 ATOM 47 O LIG 1 16.952 5.388 0.374 0.00 0.00 -0.218 OA ATOM 48 H LIG 1 17.250 5.048 1.232 0.00 0.00 +0.000 HD ENDBRANCH 42 47 BRANCH 44 49 ATOM 49 O LIG 1 15.120 3.342 -0.002 0.00 0.00 -0.323 OA BRANCH 49 50 ATOM 50 C LIG 1 14.512 2.091 -0.287 0.00 0.00 +0.270 C ATOM 51 O LIG 1 14.355 1.345 0.918 0.00 0.00 -0.326 OA ATOM 52 C LIG 1 13.737 0.075 0.701 0.00 0.00 +0.183 C ATOM 53 C LIG 1 14.614 -0.793 -0.207 0.00 0.00 +0.214 C ATOM 54 C LIG 1 14.910 -0.072 -1.524 0.00 0.00 +0.220 C ATOM 55 C LIG 1 15.413 1.349 -1.274 0.00 0.00 +0.241 C BRANCH 55 56 ATOM 56 O LIG 1 15.430 2.044 -2.520 0.00 0.00 -0.215 OA ATOM 57 H LIG 1 14.518 2.043 -2.847 0.00 0.00 +0.000 HD ENDBRANCH 55 56 BRANCH 54 58 ATOM 58 O LIG 1 15.912 -0.808 -2.227 0.00 0.00 -0.217 OA ATOM 59 H LIG 1 16.691 -0.828 -1.652 0.00 0.00 +0.000 HD ENDBRANCH 54 58 BRANCH 53 60 ATOM 60 O LIG 1 13.955 -2.018 -0.512 0.00 0.00 -0.218 OA ATOM 61 H LIG 1 13.139 -1.784 -0.981 0.00 0.00 +0.000 HD ENDBRANCH 53 60 BRANCH 52 62 ATOM 62 C LIG 1 13.521 -0.560 2.071 0.00 0.00 +0.214 C BRANCH 62 63 ATOM 63 O LIG 1 12.714 0.306 2.847 0.00 0.00 -0.218 OA ATOM 64 H LIG 1 12.590 -0.118 3.713 0.00 0.00 +0.000 HD ENDBRANCH 62 63 ENDBRANCH 52 62 ENDBRANCH 49 50 ENDBRANCH 44 49 BRANCH 41 65 ATOM 65 C LIG 1 16.357 7.596 -1.413 0.00 0.00 +0.214 C BRANCH 65 66 ATOM 66 O LIG 1 15.723 8.481 -2.318 0.00 0.00 -0.218 OA ATOM 67 H LIG 1 16.426 8.968 -2.781 0.00 0.00 +0.000 HD ENDBRANCH 65 66 ENDBRANCH 41 65 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 21 ENDMDL MODEL 912 REMARK Name = DCSD001020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.161 -0.472 -0.524 0.00 0.00 +0.205 C ATOM 2 C LIG 1 0.075 0.095 -1.447 0.00 0.00 +0.143 C ATOM 3 CL LIG 1 0.770 0.518 -3.054 0.00 0.00 -0.110 Cl ATOM 4 C LIG 1 -0.565 1.321 -0.779 0.00 0.00 +0.168 C ATOM 5 O LIG 1 -1.100 0.964 0.501 0.00 0.00 -0.327 OA ATOM 6 C LIG 1 -0.101 0.522 1.419 0.00 0.00 +0.271 C ATOM 7 C LIG 1 0.633 -0.713 0.890 0.00 0.00 +0.239 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.702 -1.681 -1.049 0.00 0.00 -0.219 OA ATOM 9 H LIG 1 2.421 -1.944 -0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 7 10 ATOM 10 O LIG 1 -0.274 -1.816 0.850 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 -0.590 -1.943 1.757 0.00 0.00 +0.000 HD ENDBRANCH 7 10 BRANCH 6 12 ATOM 12 O LIG 1 0.867 1.554 1.612 0.00 0.00 -0.304 OA BRANCH 12 13 ATOM 13 C LIG 1 0.920 1.962 2.970 0.00 0.00 +0.236 C ATOM 14 O LIG 1 -0.406 2.152 3.487 0.00 0.00 -0.330 OA ATOM 15 C LIG 1 -0.831 3.498 3.198 0.00 0.00 +0.167 C ATOM 16 C LIG 1 0.398 4.269 2.711 0.00 0.00 +0.215 C ATOM 17 C LIG 1 1.564 3.348 3.030 0.00 0.00 +0.237 C BRANCH 15 18 ATOM 18 C LIG 1 -1.415 4.075 4.478 0.00 0.00 +0.127 C ATOM 19 CL LIG 1 -2.839 3.143 4.980 0.00 0.00 -0.111 Cl ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 0.319 4.432 1.296 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 -0.431 5.022 1.128 0.00 0.00 +0.000 HD ENDBRANCH 16 20 BRANCH 13 22 ATOM 22 C LIG 1 1.624 0.891 3.793 0.00 0.00 +0.154 C ATOM 23 CL LIG 1 3.291 0.678 3.226 0.00 0.00 -0.108 Cl ENDBRANCH 13 22 BRANCH 17 24 ATOM 24 O LIG 1 2.018 3.658 4.342 0.00 0.00 -0.215 OA ATOM 25 H LIG 1 2.292 4.589 4.329 0.00 0.00 +0.000 HD ENDBRANCH 17 24 ENDBRANCH 12 13 ENDBRANCH 6 12 BRANCH 4 26 ATOM 26 C LIG 1 -1.680 1.960 -1.599 0.00 0.00 +0.213 C BRANCH 26 27 ATOM 27 O LIG 1 -2.194 3.065 -0.878 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 -2.902 3.455 -1.420 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10 ENDMDL MODEL 913 REMARK Name = DCSD001021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.784 -1.242 -0.100 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.979 -1.446 1.990 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.901 -0.873 2.663 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.705 -0.668 0.574 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.077 2.611 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.098 0.138 3.561 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 5.216 -1.384 0.011 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 4.961 -0.541 -0.388 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 4.434 -3.637 0.432 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 5.204 -4.376 -0.543 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 6.055 -3.860 -0.777 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 5.579 -5.694 -0.036 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 914 REMARK Name = DCSD001022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.093 2.067 2.326 0.00 0.00 +0.077 C ATOM 2 C LIG 1 -0.954 2.160 1.066 0.00 0.00 +0.019 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.203 1.489 1.957 0.00 0.00 -0.215 NA ATOM 4 H LIG 1 1.048 0.743 1.284 0.00 0.00 +0.000 HD BRANCH 3 5 ATOM 5 C LIG 1 1.877 0.956 3.129 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 3.213 0.361 2.721 0.00 0.00 +0.224 C BRANCH 6 7 ATOM 7 O LIG 1 3.885 -0.127 3.876 0.00 0.00 -0.471 OA BRANCH 7 11 ATOM 8 C LIG 1 8.043 -0.059 3.777 0.00 0.00 +0.003 A ATOM 9 C LIG 1 7.361 0.654 4.763 0.00 0.00 +0.040 A ATOM 10 C LIG 1 5.966 0.634 4.800 0.00 0.00 +0.172 A ATOM 11 C LIG 1 5.254 -0.100 3.851 0.00 0.00 +0.172 A ATOM 12 C LIG 1 5.936 -0.813 2.865 0.00 0.00 +0.040 A ATOM 13 C LIG 1 7.331 -0.793 2.829 0.00 0.00 +0.003 A BRANCH 10 14 ATOM 14 O LIG 1 5.312 1.335 5.767 0.00 0.00 -0.472 OA BRANCH 14 15 ATOM 15 C LIG 1 5.527 2.745 5.803 0.00 0.00 +0.206 C ATOM 16 C LIG 1 4.279 3.421 6.329 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 0.127 3.438 2.992 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -1.152 4.101 3.446 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -1.845 4.947 2.581 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -3.027 5.558 3.002 0.00 0.00 +0.158 A ATOM 21 C LIG 1 -3.514 5.323 4.287 0.00 0.00 +0.157 A ATOM 22 C LIG 1 -2.820 4.477 5.153 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -1.639 3.866 4.732 0.00 0.00 -0.001 A BRANCH 20 24 ATOM 24 S LIG 1 -3.879 6.613 1.897 0.00 0.00 +0.096 S ATOM 25 O LIG 1 -2.927 7.123 0.922 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -4.682 7.540 2.680 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 -4.917 5.499 1.123 0.00 0.00 +0.039 NA ATOM 28 H LIG 1 -4.717 5.255 0.145 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 -5.919 5.540 1.345 0.00 0.00 +0.000 HD ENDBRANCH 24 27 ENDBRANCH 20 24 BRANCH 21 30 ATOM 30 O LIG 1 -4.666 5.908 4.719 0.00 0.00 -0.470 OA ATOM 31 C LIG 1 -5.086 5.609 6.048 0.00 0.00 +0.253 C ENDBRANCH 21 30 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 12 ENDMDL MODEL 915 REMARK Name = DCSD001023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.190 -1.638 1.152 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.710 -0.786 0.521 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.138 -1.010 0.579 0.00 0.00 +0.148 A ATOM 4 O LIG 1 2.664 -2.060 1.258 0.00 0.00 -0.451 OA ATOM 5 C LIG 1 4.014 -1.973 1.087 0.00 0.00 +0.175 A ATOM 6 C LIG 1 4.345 -0.882 0.308 0.00 0.00 +0.022 A ATOM 7 C LIG 1 5.701 -0.466 -0.091 0.00 0.00 +0.035 C ATOM 8 C LIG 1 3.121 -0.262 -0.014 0.00 0.00 +0.076 A ATOM 9 C LIG 1 2.748 0.894 -0.778 0.00 0.00 +0.237 C ATOM 10 O LIG 1 3.545 1.599 -1.380 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 1.271 1.262 -0.825 0.00 0.00 +0.234 C ATOM 12 O LIG 1 1.007 2.338 -1.339 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 0.238 0.331 -0.214 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.159 0.563 -0.339 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -1.682 1.711 -1.177 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.167 1.643 -1.506 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -3.956 1.322 -0.253 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.588 -0.068 0.315 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -4.211 -0.140 1.730 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.228 -1.174 -0.554 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.066 -0.285 0.354 0.00 0.00 -0.027 A ATOM 22 C LIG 1 -1.555 -1.384 1.073 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 916 REMARK Name = DCSD001025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.726 -3.128 5.658 0.00 0.00 -0.001 A ATOM 2 C LIG 1 5.382 -3.329 4.314 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.298 -2.492 3.680 0.00 0.00 +0.047 C ATOM 4 C LIG 1 4.279 -2.572 2.133 0.00 0.00 +0.084 C ATOM 5 N LIG 1 4.357 -4.007 1.764 0.00 0.00 -0.266 NA ATOM 6 C LIG 1 4.096 -4.210 0.337 0.00 0.00 +0.077 C ATOM 7 C LIG 1 2.646 -3.839 0.033 0.00 0.00 +0.043 C ATOM 8 C LIG 1 2.303 -2.459 0.527 0.00 0.00 -0.021 A ATOM 9 C LIG 1 1.193 -1.792 -0.012 0.00 0.00 +0.032 A ATOM 10 C LIG 1 0.857 -0.513 0.426 0.00 0.00 +0.138 A ATOM 11 C LIG 1 1.628 0.108 1.403 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.726 -0.555 1.954 0.00 0.00 -0.000 A ATOM 13 C LIG 1 5.672 -4.561 2.129 0.00 0.00 +0.102 C ATOM 14 C LIG 1 3.065 -1.856 1.546 0.00 0.00 -0.011 A ATOM 15 C LIG 1 6.018 -4.343 3.581 0.00 0.00 +0.027 A ATOM 16 C LIG 1 7.015 -5.116 4.189 0.00 0.00 +0.169 A ATOM 17 C LIG 1 7.357 -4.902 5.524 0.00 0.00 +0.172 A ATOM 18 C LIG 1 6.711 -3.911 6.259 0.00 0.00 +0.040 A ENDROOT BRANCH 10 19 ATOM 19 O LIG 1 -0.218 0.130 -0.107 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 -0.498 1.441 0.382 0.00 0.00 +0.253 C ENDBRANCH 10 19 BRANCH 16 21 ATOM 21 O LIG 1 7.668 -6.084 3.482 0.00 0.00 -0.469 OA ATOM 22 C LIG 1 8.852 -5.692 2.792 0.00 0.00 +0.253 C ENDBRANCH 16 21 BRANCH 17 23 ATOM 23 O LIG 1 8.323 -5.655 6.123 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 8.611 -5.370 7.490 0.00 0.00 +0.253 C ENDBRANCH 17 23 TORSDOF 3 ENDMDL MODEL 917 REMARK Name = DCSD001027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.342 -2.328 -4.583 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.115 -1.687 -3.927 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -0.311 -0.285 -4.077 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -1.408 0.268 -3.091 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -2.630 -0.796 -2.778 0.00 0.00 +0.094 C ATOM 6 C LIG 1 -3.247 -0.358 -1.537 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -2.828 0.561 -0.632 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -1.624 1.396 -0.566 0.00 0.00 +0.014 C ATOM 9 C LIG 1 -0.862 1.234 0.866 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.742 1.752 0.861 0.00 0.00 +0.017 C ATOM 11 C LIG 1 1.720 1.110 1.964 0.00 0.00 -0.006 C ATOM 12 C LIG 1 1.714 -0.569 2.034 0.00 0.00 +0.015 C ATOM 13 C LIG 1 2.153 -1.248 3.450 0.00 0.00 +0.025 C ATOM 14 C LIG 1 1.513 -0.530 4.668 0.00 0.00 +0.152 C ATOM 15 O LIG 1 1.555 -1.004 5.827 0.00 0.00 -0.223 OA ATOM 16 C LIG 1 1.186 0.831 4.479 0.00 0.00 +0.033 C ATOM 17 C LIG 1 1.673 -2.748 3.439 0.00 0.00 +0.002 C ATOM 18 C LIG 1 3.724 -1.235 3.555 0.00 0.00 +0.002 C ATOM 19 C LIG 1 0.322 -0.914 1.687 0.00 0.00 -0.004 C ATOM 20 C LIG 1 1.297 1.520 3.316 0.00 0.00 +0.002 C ATOM 21 C LIG 1 3.190 1.604 1.706 0.00 0.00 -0.001 C ATOM 22 C LIG 1 1.210 1.425 -0.502 0.00 0.00 +0.021 C ATOM 23 C LIG 1 0.540 1.032 -1.612 0.00 0.00 -0.035 C ATOM 24 C LIG 1 -0.725 -0.190 1.224 0.00 0.00 -0.000 C ATOM 25 C LIG 1 -1.641 1.995 2.001 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.958 2.901 -0.874 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -2.010 -2.115 -2.737 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -0.738 0.875 -1.806 0.00 0.00 -0.053 C ATOM 29 C LIG 1 0.310 0.614 -5.187 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.807 -2.498 -3.232 0.00 0.00 +0.001 C ENDROOT BRANCH 5 31 ATOM 31 C LIG 1 -3.594 -0.683 -3.944 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -3.688 -1.722 -4.655 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -4.177 0.431 -4.056 0.00 0.00 -0.246 OA ENDBRANCH 5 31 TORSDOF 1 ENDMDL MODEL 918 REMARK Name = DCSD001028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 0.605 2.762 0.00 0.00 +0.108 A ATOM 2 C LIG 1 -0.980 1.268 3.677 0.00 0.00 +0.200 A ATOM 3 C LIG 1 0.399 1.408 3.439 0.00 0.00 +0.056 A ATOM 4 C LIG 1 1.254 2.119 4.442 0.00 0.00 +0.038 C ATOM 5 C LIG 1 0.985 0.885 2.282 0.00 0.00 +0.195 A ATOM 6 C LIG 1 0.168 0.237 1.373 0.00 0.00 +0.064 A ATOM 7 C LIG 1 0.494 -0.468 0.091 0.00 0.00 +0.128 C ATOM 8 C LIG 1 1.303 -1.741 0.361 0.00 0.00 +0.020 C ATOM 9 C LIG 1 1.139 0.373 -0.997 0.00 0.00 +0.174 C ATOM 10 O LIG 1 1.721 1.431 -0.764 0.00 0.00 -0.294 OA ATOM 11 C LIG 1 1.080 -0.216 -2.407 0.00 0.00 +0.177 C ATOM 12 C LIG 1 -0.232 -0.930 -2.720 0.00 0.00 +0.190 C ATOM 13 O LIG 1 -0.469 -1.394 -3.835 0.00 0.00 -0.290 OA ATOM 14 C LIG 1 -1.267 -1.024 -1.661 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -0.909 -0.773 -0.398 0.00 0.00 +0.135 C ATOM 16 O LIG 1 -1.852 -0.566 0.613 0.00 0.00 -0.457 OA ATOM 17 C LIG 1 -1.201 0.101 1.625 0.00 0.00 +0.150 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 -3.228 0.448 2.987 0.00 0.00 +0.179 C ATOM 19 O LIG 1 -3.731 -0.133 3.950 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 -4.158 1.046 1.972 0.00 0.00 +0.077 C ENDBRANCH 1 18 BRANCH 11 21 ATOM 21 C LIG 1 1.405 0.804 -3.457 0.00 0.00 +0.165 C ATOM 22 O LIG 1 0.524 1.443 -4.030 0.00 0.00 -0.295 OA ATOM 23 C LIG 1 2.862 1.006 -3.776 0.00 0.00 +0.073 C ENDBRANCH 11 21 BRANCH 2 24 ATOM 24 O LIG 1 -1.522 1.788 4.819 0.00 0.00 -0.287 OA ATOM 25 H LIG 1 -2.475 1.613 4.842 0.00 0.00 +0.000 HD ENDBRANCH 2 24 BRANCH 5 26 ATOM 26 O LIG 1 2.322 0.993 2.070 0.00 0.00 -0.287 OA ATOM 27 H LIG 1 2.568 0.565 1.233 0.00 0.00 +0.000 HD ENDBRANCH 5 26 TORSDOF 4 ENDMDL MODEL 919 REMARK Name = DCSD001029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.466 -0.501 -1.901 0.00 0.00 +0.126 C ATOM 2 C LIG 1 2.080 -1.747 -1.072 0.00 0.00 +0.025 C ATOM 3 C LIG 1 0.950 -2.801 -1.655 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.030 -2.973 -0.564 0.00 0.00 +0.068 C ATOM 5 N LIG 1 -0.515 -2.572 0.766 0.00 0.00 -0.274 NA ATOM 6 C LIG 1 0.444 -1.440 1.232 0.00 0.00 +0.115 C ATOM 7 C LIG 1 -0.214 -0.080 1.448 0.00 0.00 +0.064 C ATOM 8 N LIG 1 0.455 1.038 1.916 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 -0.479 1.923 1.923 0.00 0.00 +0.081 A ATOM 10 C LIG 1 -1.838 1.502 1.478 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -2.809 2.538 1.523 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.553 3.661 1.888 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.289 4.062 2.303 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.347 3.308 2.328 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.660 0.231 1.185 0.00 0.00 -0.005 C ATOM 16 C LIG 1 -2.464 -0.809 0.727 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -1.839 -2.003 0.580 0.00 0.00 +0.077 C ATOM 18 C LIG 1 0.381 -2.183 -2.846 0.00 0.00 -0.000 C ATOM 19 C LIG 1 0.684 -1.014 -3.462 0.00 0.00 +0.033 C ATOM 20 C LIG 1 1.531 -1.302 0.235 0.00 0.00 +0.013 C ATOM 21 C LIG 1 1.685 -0.108 -3.074 0.00 0.00 +0.162 C ATOM 22 O LIG 1 1.650 1.086 -3.442 0.00 0.00 -0.223 OA ENDROOT BRANCH 1 23 ATOM 23 C LIG 1 3.712 0.183 -1.516 0.00 0.00 +0.319 C ATOM 24 O LIG 1 3.856 0.743 -0.442 0.00 0.00 -0.250 OA BRANCH 23 26 ATOM 25 C LIG 1 5.849 0.662 -2.344 0.00 0.00 +0.256 C ATOM 26 O LIG 1 4.596 0.063 -2.539 0.00 0.00 -0.444 OA ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 2 ENDMDL MODEL 920 REMARK Name = DCSD001030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.069 -0.638 3.408 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -1.602 -0.103 2.043 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.399 -0.580 1.226 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.049 0.437 -0.025 0.00 0.00 +0.163 C ATOM 5 O LIG 1 0.664 1.609 0.591 0.00 0.00 -0.220 OA ATOM 6 O LIG 1 2.133 1.611 0.375 0.00 0.00 -0.197 OA ATOM 7 C LIG 1 2.666 0.296 0.638 0.00 0.00 +0.221 C ATOM 8 O LIG 1 2.302 -0.568 -0.455 0.00 0.00 -0.313 OA ATOM 9 C LIG 1 2.076 -0.291 1.843 0.00 0.00 +0.059 C ATOM 10 C LIG 1 4.201 0.389 0.708 0.00 0.00 +0.064 C ATOM 11 C LIG 1 1.029 -0.216 -1.033 0.00 0.00 +0.293 C ATOM 12 O LIG 1 0.419 -1.375 -1.603 0.00 0.00 -0.309 OA ATOM 13 C LIG 1 -0.829 -1.220 -2.186 0.00 0.00 +0.270 C ATOM 14 O LIG 1 -1.511 -2.105 -2.764 0.00 0.00 -0.190 OA ATOM 15 C LIG 1 -1.511 0.076 -2.057 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -2.455 0.607 -3.197 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -1.160 0.974 -0.890 0.00 0.00 +0.050 C ATOM 18 C LIG 1 -2.296 1.107 0.023 0.00 0.00 -0.001 C ATOM 19 C LIG 1 0.798 -0.690 2.063 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.505 0.681 1.293 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 921 REMARK Name = DCSD001031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.262 -1.623 -0.643 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 1.688 -2.519 -2.103 0.00 0.00 -0.106 S ATOM 3 O LIG 1 0.390 -2.949 -2.621 0.00 0.00 -0.371 OA ATOM 4 O LIG 1 2.538 -3.595 -1.598 0.00 0.00 -0.371 OA ATOM 5 O LIG 1 2.376 -1.519 -2.918 0.00 0.00 -0.291 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.364 -0.436 -0.935 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 N LIG 1 -0.011 0.268 0.261 0.00 0.00 -0.130 NA ATOM 8 H LIG 1 0.673 0.402 0.988 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.874 0.789 0.274 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 922 REMARK Name = DCSD001033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.199 A ATOM 4 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.081 A ATOM 5 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 6 O LIG 1 3.726 1.323 2.811 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.081 A ATOM 8 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.199 A ATOM 9 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.040 A ATOM 10 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.014 A ATOM 11 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.045 A ATOM 13 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 14 O LIG 1 5.007 -3.369 0.597 0.00 0.00 -0.287 OA ATOM 15 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ATOM 16 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.004 A ENDROOT BRANCH 3 17 ATOM 17 O LIG 1 1.457 1.362 1.622 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 2.147 1.711 2.207 0.00 0.00 +0.000 HD ENDBRANCH 3 17 BRANCH 8 19 ATOM 19 O LIG 1 5.953 1.435 4.072 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 5.079 1.758 3.804 0.00 0.00 +0.000 HD ENDBRANCH 8 19 BRANCH 10 21 ATOM 21 C LIG 1 9.090 -2.218 3.492 0.00 0.00 +0.209 C BRANCH 21 22 ATOM 22 O LIG 1 8.889 -3.304 4.388 0.00 0.00 -0.215 OA ATOM 23 H LIG 1 9.764 -3.688 4.562 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 10 21 TORSDOF 4 ENDMDL MODEL 923 REMARK Name = DCSD001034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -1.112 2.390 0.636 0.00 0.00 +0.000 N ATOM 2 H UNK A 0 -1.699 3.083 1.110 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 3 C UNK A 0 -2.850 2.454 -2.622 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 -2.101 1.521 -3.340 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 -1.023 0.878 -2.732 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 -0.693 1.167 -1.408 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 -1.442 2.100 -0.691 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -2.521 2.744 -1.298 0.00 0.00 +0.000 A BRANCH 4 9 ATOM 9 C UNK A 0 -2.445 1.219 -4.720 0.00 0.00 +0.000 C ATOM 10 O UNK A 0 -3.609 1.376 -5.130 0.00 0.00 +0.000 OA ATOM 11 N GLU A 1 -1.409 0.775 -5.550 0.00 0.00 +0.000 N ATOM 12 H GLU A 1 -0.465 0.725 -5.182 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 CA GLU A 1 -1.587 0.458 -6.949 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C GLU A 1 -0.668 -0.715 -7.341 0.00 0.00 +0.000 C ATOM 15 OXT GLU A 1 -1.283 -1.768 -7.679 0.00 0.00 -0.500 OA ATOM 16 O GLU A 1 0.574 -0.503 -7.276 0.00 0.00 -0.500 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLU A 1 -1.382 1.701 -7.826 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 CG GLU A 1 -1.717 1.471 -9.301 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 CD GLU A 1 -3.135 0.979 -9.607 0.00 0.00 +0.000 C ATOM 20 OE2 GLU A 1 -4.027 1.458 -8.850 0.00 0.00 -0.500 OA ATOM 21 OE1 GLU A 1 -3.253 0.176 -10.573 0.00 0.00 -0.500 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C UNK A 0 -0.035 1.792 1.346 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C UNK A 0 0.000 2.336 2.779 0.00 0.00 +0.000 C ATOM 24 N UNK A 0 0.557 3.708 2.804 0.00 0.00 +0.000 N ATOM 25 C UNK A 0 -0.351 4.768 2.799 0.00 0.00 +0.000 C ATOM 26 O UNK A 0 -1.576 4.695 2.775 0.00 0.00 +0.000 OA ATOM 27 C UNK A 0 1.956 3.852 2.817 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 2.610 5.131 2.383 0.00 0.00 +0.000 A ATOM 29 O UNK A 0 2.012 6.057 1.844 0.00 0.00 +0.000 OA ATOM 30 N UNK A 0 3.976 5.154 2.560 0.00 0.00 +0.000 N ATOM 31 H UNK A 0 4.465 6.033 2.415 0.00 0.00 +0.000 HD ATOM 32 C UNK A 0 4.716 4.049 2.923 0.00 0.00 +0.000 A ATOM 33 N UNK A 0 4.149 2.912 3.192 0.00 0.00 +0.000 NA ATOM 34 C UNK A 0 2.769 2.813 3.160 0.00 0.00 +0.000 A ATOM 35 N UNK A 0 2.183 1.605 3.524 0.00 0.00 +0.000 N ATOM 36 H UNK A 0 2.821 0.868 3.804 0.00 0.00 +0.000 HD ATOM 37 C UNK A 0 0.769 1.420 3.730 0.00 0.00 +0.000 C BRANCH 32 38 ATOM 38 N UNK A 0 6.073 4.228 2.970 0.00 0.00 +0.000 N ATOM 39 H UNK A 0 6.438 5.127 2.752 0.00 0.00 +0.000 HD ATOM 40 H UNK A 0 6.643 3.453 3.220 0.00 0.00 +0.000 HD ENDBRANCH 32 38 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 924 REMARK Name = DCSD001035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.512 -0.853 0.646 0.00 0.00 +0.140 C ATOM 2 C LIG 1 2.043 -1.258 -0.683 0.00 0.00 +0.096 C ATOM 3 C LIG 1 1.167 -0.846 -1.923 0.00 0.00 +0.124 C ATOM 4 C LIG 1 0.508 -2.185 -2.422 0.00 0.00 +0.313 C ATOM 5 O LIG 1 1.088 -3.249 -1.759 0.00 0.00 -0.449 OA ATOM 6 O LIG 1 -0.351 -2.295 -3.283 0.00 0.00 -0.251 OA ATOM 7 C LIG 1 0.111 0.213 -1.700 0.00 0.00 +0.051 C ATOM 8 C LIG 1 -0.284 0.491 -0.335 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -1.408 1.334 0.006 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -1.958 1.735 1.127 0.00 0.00 +0.176 A ATOM 11 O LIG 1 -2.242 3.091 1.340 0.00 0.00 -0.435 OA ATOM 12 C LIG 1 -1.724 3.070 2.558 0.00 0.00 +0.429 C ATOM 13 O LIG 1 -1.080 2.187 3.305 0.00 0.00 -0.435 OA ATOM 14 C LIG 1 -1.234 1.172 2.350 0.00 0.00 +0.176 A ATOM 15 C LIG 1 -0.221 0.412 2.012 0.00 0.00 +0.038 A ATOM 16 C LIG 1 1.881 -2.675 -0.883 0.00 0.00 +0.207 C ATOM 17 C LIG 1 0.361 -0.009 0.759 0.00 0.00 +0.004 A ENDROOT BRANCH 7 18 ATOM 18 C LIG 1 -0.399 0.877 -2.878 0.00 0.00 -0.012 A ATOM 19 C LIG 1 -1.216 2.023 -2.893 0.00 0.00 +0.036 A ATOM 20 C LIG 1 -1.633 2.789 -3.868 0.00 0.00 +0.180 A ATOM 21 C LIG 1 -1.179 2.422 -5.258 0.00 0.00 +0.263 A ATOM 22 O LIG 1 -1.624 3.206 -6.139 0.00 0.00 -0.280 OA ATOM 23 C LIG 1 -0.373 1.313 -5.345 0.00 0.00 +0.180 A ATOM 24 C LIG 1 -0.069 0.653 -4.102 0.00 0.00 +0.036 A BRANCH 20 25 ATOM 25 O LIG 1 -2.428 3.870 -3.589 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 -3.608 3.464 -2.968 0.00 0.00 +0.253 C ENDBRANCH 20 25 BRANCH 23 27 ATOM 27 O LIG 1 0.149 0.805 -6.508 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 -0.284 -0.505 -6.707 0.00 0.00 +0.253 C ENDBRANCH 23 27 ENDBRANCH 7 18 BRANCH 1 29 ATOM 29 O LIG 1 2.230 -1.212 1.763 0.00 0.00 -0.327 OA BRANCH 29 38 ATOM 30 C LIG 1 7.333 4.597 3.266 0.00 0.00 +0.067 C ATOM 31 C LIG 1 6.207 3.653 2.834 0.00 0.00 +0.235 C ATOM 32 O LIG 1 6.029 2.483 3.606 0.00 0.00 -0.328 OA ATOM 33 C LIG 1 5.020 1.563 3.285 0.00 0.00 +0.180 C ATOM 34 C LIG 1 4.893 0.306 3.974 0.00 0.00 +0.217 C ATOM 35 O LIG 1 5.634 0.054 4.952 0.00 0.00 -0.217 OA ATOM 36 C LIG 1 3.912 -0.634 3.450 0.00 0.00 +0.240 C ATOM 37 O LIG 1 3.699 -1.734 4.016 0.00 0.00 -0.215 OA ATOM 38 C LIG 1 3.127 -0.300 2.267 0.00 0.00 +0.270 C ATOM 39 O LIG 1 3.315 0.927 1.624 0.00 0.00 -0.326 OA ATOM 40 C LIG 1 4.174 1.865 2.158 0.00 0.00 +0.177 C ATOM 41 C LIG 1 4.579 3.057 1.561 0.00 0.00 +0.177 C ATOM 42 O LIG 1 5.468 4.024 1.698 0.00 0.00 -0.328 OA ENDBRANCH 29 38 ENDBRANCH 1 29 TORSDOF 5 ENDMDL MODEL 925 REMARK Name = DCSD001036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.010 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.007 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.006 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.075 -2.244 -0.111 0.00 0.00 +0.098 C ATOM 8 C LIG 1 4.811 -1.185 -0.990 0.00 0.00 +0.020 C ATOM 9 C LIG 1 5.179 -2.875 0.798 0.00 0.00 +0.020 C BRANCH 7 10 ATOM 10 C LIG 1 3.629 -3.352 -1.023 0.00 0.00 +0.075 C ATOM 11 N LIG 1 3.257 -4.203 -1.719 0.00 0.00 -0.196 NA ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 1.754 -1.101 4.166 0.00 0.00 +0.098 C ATOM 13 C LIG 1 0.485 -1.853 4.674 0.00 0.00 +0.020 C ATOM 14 C LIG 1 2.965 -1.799 4.869 0.00 0.00 +0.020 C BRANCH 12 15 ATOM 15 C LIG 1 1.709 0.288 4.737 0.00 0.00 +0.075 C ATOM 16 N LIG 1 1.676 1.372 5.150 0.00 0.00 -0.196 NA ENDBRANCH 12 15 ENDBRANCH 3 12 BRANCH 5 17 ATOM 17 C LIG 1 -0.301 0.173 -0.210 0.00 0.00 +0.156 C BRANCH 17 18 ATOM 18 N LIG 1 -1.472 -0.706 -0.192 0.00 0.00 -0.226 N ATOM 19 N LIG 1 -2.414 -0.592 0.740 0.00 0.00 -0.145 NA ATOM 20 C LIG 1 -3.252 -1.605 0.324 0.00 0.00 +0.221 C ATOM 21 N LIG 1 -2.978 -2.332 -0.719 0.00 0.00 -0.201 NA ATOM 22 C LIG 1 -1.715 -1.760 -1.159 0.00 0.00 +0.198 C ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 926 REMARK Name = DCSD001037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.050 C BRANCH 7 8 ATOM 8 C LIG 1 3.643 -3.676 3.314 0.00 0.00 +0.114 C BRANCH 8 9 ATOM 9 N LIG 1 4.730 -4.261 4.054 0.00 0.00 -0.131 NA ATOM 10 H LIG 1 5.303 -3.670 4.634 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.778 -5.263 4.146 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.405 OA BRANCH 12 13 ATOM 13 C LIG 1 1.691 0.158 4.718 0.00 0.00 +0.575 C ATOM 14 F LIG 1 0.415 0.533 4.950 0.00 0.00 -0.133 F ATOM 15 F LIG 1 2.311 0.026 5.913 0.00 0.00 -0.133 F ATOM 16 F LIG 1 2.333 1.119 4.021 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 5 ENDMDL MODEL 927 REMARK Name = DCSD001038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.109 -4.101 -5.748 0.00 0.00 +0.006 A ATOM 2 C UNK A 0 -0.840 -3.752 -4.612 0.00 0.00 +0.055 A ATOM 3 C UNK A 0 -2.078 -3.125 -4.745 0.00 0.00 +0.006 A ATOM 4 C UNK A 0 -2.586 -2.846 -6.014 0.00 0.00 +0.015 A ATOM 5 C UNK A 0 -1.855 -3.194 -7.150 0.00 0.00 +0.048 A ATOM 6 C UNK A 0 -0.617 -3.822 -7.017 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 -0.299 -4.050 -3.261 0.00 0.00 +0.265 C ATOM 8 O UNK A 0 0.494 -4.977 -3.123 0.00 0.00 -0.268 OA ATOM 9 N GLU A 1 -0.730 -3.216 -2.242 0.00 0.00 -0.192 N ATOM 10 H GLU A 1 -1.338 -2.430 -2.443 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 -0.274 -3.362 -0.877 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 C GLU A 1 -1.410 -2.998 0.096 0.00 0.00 +0.384 C ATOM 13 OXT GLU A 1 -1.821 -3.965 0.802 0.00 0.00 -0.244 OA ATOM 14 O GLU A 1 -1.805 -1.800 0.079 0.00 0.00 -0.244 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 1.008 -2.552 -0.635 0.00 0.00 +0.045 C BRANCH 15 16 ATOM 16 CG GLU A 1 1.633 -2.793 0.740 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 CD GLU A 1 1.992 -4.244 1.078 0.00 0.00 +0.365 C ATOM 18 OE2 GLU A 1 2.409 -4.920 0.094 0.00 0.00 -0.246 OA ATOM 19 OE1 GLU A 1 1.846 -4.590 2.283 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 N UNK A 0 -2.369 -2.912 -8.433 0.00 0.00 -0.301 N ATOM 21 C UNK A 0 -1.871 -3.621 -9.595 0.00 0.00 +0.113 C BRANCH 20 22 ATOM 22 C UNK A 0 -3.410 -1.919 -8.604 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C UNK A 0 -4.782 -2.511 -8.452 0.00 0.00 +0.098 A ATOM 24 N UNK A 0 -4.954 -3.795 -8.805 0.00 0.00 -0.240 NA ATOM 25 C UNK A 0 -6.189 -4.312 -8.662 0.00 0.00 +0.151 A ATOM 26 C UNK A 0 -6.470 -5.623 -8.996 0.00 0.00 +0.193 A ATOM 27 N UNK A 0 -7.680 -6.200 -8.878 0.00 0.00 -0.191 NA ATOM 28 C UNK A 0 -8.629 -5.389 -8.396 0.00 0.00 +0.259 A ATOM 29 N UNK A 0 -8.477 -4.101 -8.037 0.00 0.00 -0.190 NA ATOM 30 C UNK A 0 -7.259 -3.562 -8.170 0.00 0.00 +0.186 A ATOM 31 N UNK A 0 -7.056 -2.285 -7.827 0.00 0.00 -0.222 NA ATOM 32 C UNK A 0 -5.822 -1.766 -7.968 0.00 0.00 +0.117 A BRANCH 26 33 ATOM 33 N UNK A 0 -5.412 -6.421 -9.504 0.00 0.00 -0.105 N ATOM 34 H UNK A 0 -5.611 -7.353 -9.793 0.00 0.00 +0.000 HD ATOM 35 H UNK A 0 -4.521 -6.001 -9.646 0.00 0.00 +0.000 HD ENDBRANCH 26 33 BRANCH 28 36 ATOM 36 N UNK A 0 -9.921 -5.939 -8.253 0.00 0.00 -0.086 N ATOM 37 H UNK A 0 -10.064 -6.905 -8.464 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 -10.646 -5.379 -7.854 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 11 ENDMDL MODEL 928 REMARK Name = DCSD001039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.175 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.193 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.175 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.016 1.740 4.059 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.803 1.754 5.032 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.823 2.194 3.689 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 -2.636 -1.172 3.329 0.00 0.00 -0.086 N ATOM 11 H LIG 1 -2.885 -1.066 4.290 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 N LIG 1 0.131 0.022 -0.313 0.00 0.00 -0.107 N ATOM 14 H LIG 1 -0.455 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.891 0.570 -0.654 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 929 REMARK Name = DCSD001040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.138 0.095 -7.486 0.00 0.00 +0.265 C ATOM 2 O LIG 1 2.608 -0.750 -8.202 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.720 -0.165 -6.253 0.00 0.00 -0.192 N ATOM 4 H LIG 1 4.195 0.579 -5.747 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.184 1.789 -9.317 0.00 0.00 +0.006 A ATOM 6 C LIG 1 3.200 1.505 -7.952 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.276 2.543 -7.024 0.00 0.00 +0.006 A ATOM 8 C LIG 1 3.335 3.866 -7.461 0.00 0.00 +0.016 A ATOM 9 C LIG 1 3.318 4.151 -8.826 0.00 0.00 +0.065 A ATOM 10 C LIG 1 3.243 3.113 -9.754 0.00 0.00 +0.016 A BRANCH 9 11 ATOM 11 N LIG 1 3.378 5.489 -9.268 0.00 0.00 -0.236 N ATOM 12 H LIG 1 2.921 5.702 -10.135 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.049 6.519 -8.538 0.00 0.00 +0.136 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.194 C BRANCH 14 15 ATOM 15 C LIG 1 5.038 -1.725 -4.885 0.00 0.00 +0.337 C ATOM 16 O LIG 1 5.319 -2.815 -4.395 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 5.805 -0.603 -4.793 0.00 0.00 -0.447 OA BRANCH 17 18 ATOM 18 C LIG 1 7.027 -0.743 -4.060 0.00 0.00 +0.209 C ATOM 19 C LIG 1 7.753 0.586 -4.053 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.045 C BRANCH 20 21 ATOM 21 C LIG 1 2.351 -0.902 -3.602 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 1.073 -1.211 -2.853 0.00 0.00 +0.317 C ATOM 23 O LIG 1 0.241 -2.043 -3.188 0.00 0.00 -0.250 OA BRANCH 22 24 ATOM 24 O LIG 1 1.004 -0.409 -1.749 0.00 0.00 -0.449 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.159 -0.582 -0.933 0.00 0.00 +0.209 C ATOM 26 C LIG 1 -0.085 0.372 0.240 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 3 14 TORSDOF 11 ENDMDL MODEL 930 REMARK Name = DCSD001041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.299 -4.050 -3.261 0.00 0.00 +0.000 C ATOM 2 O UNK A 0 -0.392 -5.190 -2.815 0.00 0.00 +0.000 OA ATOM 3 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 +0.000 N ATOM 4 H GLU A 1 0.400 -2.088 -3.063 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C UNK A 0 -0.942 -4.769 -5.562 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 -0.840 -3.752 -4.612 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 -1.245 -2.456 -4.932 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -1.753 -2.177 -6.201 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -1.855 -3.194 -7.150 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -1.450 -4.490 -6.830 0.00 0.00 +0.000 A BRANCH 9 11 ATOM 11 N UNK A 0 -2.369 -2.912 -8.433 0.00 0.00 +0.000 N ATOM 12 H UNK A 0 -2.849 -3.655 -8.903 0.00 0.00 +0.000 HD ATOM 13 C UNK A 0 -2.229 -1.635 -9.062 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 CA GLU A 1 0.900 -3.125 -1.295 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C GLU A 1 0.701 -1.827 -0.491 0.00 0.00 +0.000 C ATOM 16 OXT GLU A 1 -0.036 -1.953 0.530 0.00 0.00 -0.500 OA ATOM 17 O GLU A 1 1.278 -0.796 -0.934 0.00 0.00 -0.500 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 CB GLU A 1 2.372 -3.548 -1.400 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 CG GLU A 1 3.014 -3.870 -0.049 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 CD GLU A 1 2.330 -4.958 0.786 0.00 0.00 +0.000 C ATOM 21 OE2 GLU A 1 1.840 -5.904 0.106 0.00 0.00 -0.500 OA ATOM 22 OE1 GLU A 1 2.347 -4.796 2.037 0.00 0.00 -0.500 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 14 TORSDOF 7 ENDMDL MODEL 931 REMARK Name = DCSD001042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.158 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.192 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.191 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.191 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.192 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.693 1.599 1.365 0.00 0.00 -0.122 N ATOM 8 H LIG 1 2.270 2.123 1.996 0.00 0.00 -0.113 HD ATOM 9 H LIG 1 1.948 1.498 0.401 0.00 0.00 -0.113 HD ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 N LIG 1 1.000 1.734 4.079 0.00 0.00 -0.106 N ATOM 11 H LIG 1 0.772 1.736 5.049 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.810 2.196 3.726 0.00 0.00 +0.267 HD ENDBRANCH 2 10 BRANCH 4 13 ATOM 13 N LIG 1 -2.638 -1.169 3.328 0.00 0.00 -0.086 N ATOM 14 H LIG 1 -2.886 -1.063 4.290 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.211 -1.688 2.695 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 6 16 ATOM 16 N LIG 1 0.110 0.008 -0.318 0.00 0.00 -0.106 N ATOM 17 H LIG 1 -0.487 -0.522 -0.914 0.00 0.00 -0.020 HD ATOM 18 H LIG 1 0.867 0.550 -0.675 0.00 0.00 -0.020 HD ENDBRANCH 6 16 TORSDOF 4 ENDMDL MODEL 932 REMARK Name = DCSD001043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* C A 1 -0.023 0.384 1.300 0.00 0.00 +0.242 C ATOM 2 O4* C A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* C A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 4 C3* C A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 5 C2* C A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C ENDROOT BRANCH 1 12 ATOM 6 C5 C A 1 2.984 0.309 3.670 0.00 0.00 +0.057 A ATOM 7 C4 C A 1 2.857 1.450 4.376 0.00 0.00 +0.176 A ATOM 8 N3 C A 1 1.790 2.289 4.111 0.00 0.00 -0.174 N ATOM 9 H3 C A 1 1.707 3.145 4.651 0.00 0.00 +0.000 HD ATOM 10 C2 C A 1 0.835 2.026 3.155 0.00 0.00 +0.353 A ATOM 11 O2 C A 1 -0.129 2.723 2.870 0.00 0.00 -0.244 OA ATOM 12 N1 C A 1 0.989 0.679 2.324 0.00 0.00 -0.254 N ATOM 13 C6 C A 1 2.003 -0.049 2.627 0.00 0.00 +0.085 A BRANCH 7 14 ATOM 14 N4 C A 1 3.762 1.789 5.346 0.00 0.00 -0.107 N ATOM 15 H41 C A 1 3.627 2.641 5.841 0.00 0.00 +0.000 HD ATOM 16 H42 C A 1 4.521 1.171 5.521 0.00 0.00 +0.000 HD ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 17 ATOM 17 O3* C A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 18 H3* C A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 5 19 ATOM 19 O2* C A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 20 H2* C A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 21 ATOM 21 C5* C A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 O5* C A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 23 H5* C A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 6 ENDMDL MODEL 933 REMARK Name = DCSD001044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.234 -1.262 2.088 0.00 0.00 +0.232 C ATOM 2 O LIG 1 1.841 -1.637 3.097 0.00 0.00 -0.274 OA ATOM 3 N LIG 1 0.347 -0.179 2.101 0.00 0.00 -0.275 N ENDROOT BRANCH 3 4 ATOM 4 C LIG 1 0.071 0.500 3.362 0.00 0.00 +0.094 C ATOM 5 C LIG 1 -1.090 -0.120 4.063 0.00 0.00 +0.023 C ENDBRANCH 3 4 BRANCH 1 6 ATOM 6 C LIG 1 1.432 -2.011 0.757 0.00 0.00 +0.132 C BRANCH 6 10 ATOM 7 C LIG 1 -1.338 -5.288 0.357 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.903 -4.893 1.622 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.006 -3.833 1.751 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.455 -3.167 0.615 0.00 0.00 -0.011 A ATOM 11 C LIG 1 0.019 -3.562 -0.649 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.877 -4.622 -0.779 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 2.868 -2.547 0.616 0.00 0.00 +0.196 C BRANCH 13 14 ATOM 14 O LIG 1 3.804 -1.478 0.710 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 4.686 -1.872 0.615 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.407 0.325 0.956 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 C LIG 1 0.371 1.345 0.176 0.00 0.00 +0.001 A ATOM 18 C LIG 1 0.172 1.477 -1.194 0.00 0.00 +0.018 A ATOM 19 C LIG 1 0.914 2.433 -1.868 0.00 0.00 +0.099 A ATOM 20 N LIG 1 1.819 3.244 -1.276 0.00 0.00 -0.242 NA ATOM 21 C LIG 1 1.986 3.087 0.056 0.00 0.00 +0.099 A ATOM 22 C LIG 1 1.293 2.162 0.821 0.00 0.00 +0.018 A ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 934 REMARK Name = DCSD001045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.951 -0.414 -0.358 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.804 -0.824 -1.816 0.00 0.00 +0.174 C BRANCH 2 3 ATOM 3 O LIG 1 -0.263 -1.756 -1.926 0.00 0.00 -0.224 OA BRANCH 3 5 ATOM 4 C LIG 1 -1.968 -3.396 -2.871 0.00 0.00 +0.210 C ATOM 5 S LIG 1 -0.630 -2.357 -3.399 0.00 0.00 +0.096 S ATOM 6 O LIG 1 -1.177 -1.302 -4.228 0.00 0.00 -0.146 OA ATOM 7 O LIG 1 0.451 -3.209 -3.855 0.00 0.00 -0.146 OA ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 2.073 0.602 -0.169 0.00 0.00 +0.037 C BRANCH 8 9 ATOM 9 C LIG 1 2.248 0.980 1.295 0.00 0.00 +0.174 C BRANCH 9 10 ATOM 10 O LIG 1 3.313 1.913 1.405 0.00 0.00 -0.224 OA BRANCH 10 11 ATOM 11 S LIG 1 3.708 2.483 2.883 0.00 0.00 +0.096 S ATOM 12 O LIG 1 2.634 3.319 3.380 0.00 0.00 -0.146 OA ATOM 13 O LIG 1 4.276 1.411 3.676 0.00 0.00 -0.146 OA ATOM 14 C LIG 1 5.031 3.539 2.352 0.00 0.00 +0.210 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 935 REMARK Name = DCSD001046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -2.379 0.271 0.00 0.00 +0.052 C ATOM 2 C LIG 1 0.021 -2.462 -0.837 0.00 0.00 +0.153 C ATOM 3 O LIG 1 0.107 -1.317 -1.681 0.00 0.00 -0.291 OA ATOM 4 P LIG 1 -0.090 0.138 -0.969 0.00 0.00 +0.365 P ATOM 5 O LIG 1 -1.542 0.372 -0.634 0.00 0.00 -0.253 OA ATOM 6 N LIG 1 0.937 0.079 0.338 0.00 0.00 -0.133 NA ATOM 7 H LIG 1 0.862 0.872 0.961 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.896 -1.136 1.149 0.00 0.00 +0.102 C ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 0.570 1.227 -2.030 0.00 0.00 -0.195 NA BRANCH 9 10 ATOM 10 C LIG 1 1.005 2.505 -1.471 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 C LIG 1 -0.125 3.260 -0.792 0.00 0.00 +0.113 C ATOM 12 CL LIG 1 0.440 4.813 -0.129 0.00 0.00 -0.112 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -0.162 1.454 -3.274 0.00 0.00 +0.099 C BRANCH 13 14 ATOM 14 C LIG 1 -0.156 0.238 -4.186 0.00 0.00 +0.113 C ATOM 15 CL LIG 1 -1.051 0.554 -5.693 0.00 0.00 -0.112 Cl ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 4 9 TORSDOF 5 ENDMDL MODEL 936 REMARK Name = DCSD001047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.954 1.211 -1.483 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.984 0.130 -1.368 0.00 0.00 +0.002 C ATOM 3 C LIG 1 -0.977 0.266 -0.493 0.00 0.00 +0.020 C ATOM 4 C LIG 1 -0.846 1.476 0.332 0.00 0.00 +0.060 C ATOM 5 N LIG 1 0.177 1.394 1.083 0.00 0.00 -0.329 N ATOM 6 C LIG 1 0.716 2.328 2.066 0.00 0.00 +0.130 C ATOM 7 C LIG 1 0.793 0.120 0.818 0.00 0.00 +0.040 C ATOM 8 C LIG 1 2.016 -0.389 1.510 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.144 -1.911 1.352 0.00 0.00 +0.016 C ATOM 10 C LIG 1 1.889 -2.414 -0.080 0.00 0.00 +0.085 C ATOM 11 C LIG 1 0.561 -1.888 -0.616 0.00 0.00 +0.176 C ATOM 12 O LIG 1 -0.086 -2.502 -1.461 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -1.744 2.470 0.226 0.00 0.00 +0.017 C ATOM 14 C LIG 1 0.124 -0.576 -0.123 0.00 0.00 +0.048 C ATOM 15 C LIG 1 -2.841 2.321 -0.726 0.00 0.00 +0.002 C ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 3.012 -2.036 -1.040 0.00 0.00 +0.115 C BRANCH 16 17 ATOM 17 N LIG 1 3.033 -2.995 -2.140 0.00 0.00 -0.313 N ATOM 18 C LIG 1 3.765 -4.290 -2.118 0.00 0.00 +0.121 C ATOM 19 N LIG 1 3.456 -4.973 -3.411 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 2.670 -4.153 -4.025 0.00 0.00 +0.119 C ATOM 21 C LIG 1 5.262 -4.057 -2.016 0.00 0.00 +0.072 C ATOM 22 C LIG 1 2.402 -2.931 -3.245 0.00 0.00 +0.098 C ENDBRANCH 16 17 ENDBRANCH 10 16 TORSDOF 2 ENDMDL MODEL 937 REMARK Name = DCSD001048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.192 -0.789 2.237 0.00 0.00 -0.249 N ATOM 2 C UNK A 0 1.513 0.067 3.286 0.00 0.00 +0.307 C ATOM 3 O UNK A 0 2.006 -0.228 4.370 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 4 ATOM 4 C UNK A 0 0.643 -0.285 1.091 0.00 0.00 +0.028 C ATOM 5 C UNK A 0 0.958 -1.021 -0.181 0.00 0.00 +0.042 C ATOM 6 C UNK A 0 0.636 -0.213 -1.444 0.00 0.00 +0.015 C ATOM 7 C UNK A 0 -0.697 0.530 -1.347 0.00 0.00 +0.083 C ATOM 8 C UNK A 0 -0.772 1.412 -0.095 0.00 0.00 +0.036 C ATOM 9 C UNK A 0 -0.125 0.816 1.122 0.00 0.00 -0.015 C BRANCH 7 10 ATOM 10 C UNK A 0 -1.835 -0.450 -1.384 0.00 0.00 +0.242 C ATOM 11 O UNK A 0 -2.288 -0.890 -0.334 0.00 0.00 -0.273 OA ATOM 12 N GLU A 1 -2.266 -0.763 -2.659 0.00 0.00 -0.196 N ATOM 13 H GLU A 1 -1.801 -0.325 -3.448 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 CA GLU A 1 -3.347 -1.685 -2.923 0.00 0.00 +0.198 C BRANCH 14 15 ATOM 15 C GLU A 1 -3.065 -2.466 -4.220 0.00 0.00 +0.384 C ATOM 16 OXT GLU A 1 -2.893 -3.709 -4.054 0.00 0.00 -0.244 OA ATOM 17 O GLU A 1 -3.029 -1.792 -5.287 0.00 0.00 -0.244 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 CB GLU A 1 -4.700 -0.958 -2.941 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 CG GLU A 1 -5.899 -1.900 -3.052 0.00 0.00 +0.116 C BRANCH 19 20 ATOM 20 CD GLU A 1 -6.022 -2.974 -1.966 0.00 0.00 +0.365 C ATOM 21 OE2 GLU A 1 -5.650 -2.598 -0.817 0.00 0.00 -0.246 OA ATOM 22 OE1 GLU A 1 -6.487 -4.089 -2.331 0.00 0.00 -0.246 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 7 10 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C UNK A 0 1.438 -2.222 2.355 0.00 0.00 +0.145 C BRANCH 23 35 ATOM 24 C UNK A 0 0.235 -4.293 1.635 0.00 0.00 +0.117 A ATOM 25 N UNK A 0 -0.872 -5.045 1.454 0.00 0.00 -0.222 NA ATOM 26 C UNK A 0 -2.044 -4.491 1.828 0.00 0.00 +0.188 A ATOM 27 N UNK A 0 -3.197 -5.269 1.642 0.00 0.00 -0.190 NA ATOM 28 C UNK A 0 -4.346 -4.760 1.995 0.00 0.00 +0.261 A ATOM 29 N UNK A 0 -4.445 -3.483 2.541 0.00 0.00 -0.171 N ATOM 30 H UNK A 0 -5.369 -3.146 2.794 0.00 0.00 +0.000 HD ATOM 31 C UNK A 0 -3.366 -2.642 2.762 0.00 0.00 +0.302 A ATOM 32 O UNK A 0 -3.435 -1.518 3.242 0.00 0.00 -0.263 OA ATOM 33 C UNK A 0 -2.077 -3.218 2.365 0.00 0.00 +0.174 A ATOM 34 N UNK A 0 -0.980 -2.459 2.550 0.00 0.00 -0.238 NA ATOM 35 C UNK A 0 0.182 -3.025 2.172 0.00 0.00 +0.099 A BRANCH 28 36 ATOM 36 N UNK A 0 -5.527 -5.440 1.853 0.00 0.00 -0.086 N ATOM 37 H UNK A 0 -6.366 -4.992 2.142 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 -5.501 -6.355 1.466 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 23 35 ENDBRANCH 1 23 TORSDOF 10 ENDMDL MODEL 938 REMARK Name = DCSD001049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.529 0.535 -0.923 0.00 0.00 -0.148 NA ATOM 2 H LIG 1 1.318 0.015 -1.310 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.166 -0.032 0.355 0.00 0.00 +0.409 N ATOM 4 C LIG 1 -0.962 0.770 0.966 0.00 0.00 +0.191 C ATOM 5 C LIG 1 -0.181 -1.496 0.189 0.00 0.00 +0.191 C ATOM 6 C LIG 1 1.420 0.115 1.207 0.00 0.00 +0.191 C ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 -0.538 0.575 -1.919 0.00 0.00 +0.147 C BRANCH 7 8 ATOM 8 C LIG 1 -0.092 1.253 -3.204 0.00 0.00 +0.066 C BRANCH 8 9 ATOM 9 C LIG 1 -1.126 1.334 -4.333 0.00 0.00 +0.052 C ATOM 10 O LIG 1 -2.280 0.892 -4.077 0.00 0.00 -0.549 OA ATOM 11 O LIG 1 -0.681 1.838 -5.405 0.00 0.00 -0.549 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 4 ENDMDL MODEL 939 REMARK Name = DCSD001050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.212 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.099 5.630 -1.541 0.00 0.00 +0.265 C ATOM 12 O LIG 1 -1.250 5.786 -2.432 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -2.533 6.671 -0.716 0.00 0.00 -0.200 N ATOM 14 H LIG 1 -3.276 6.501 -0.046 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.037 8.025 -0.817 0.00 0.00 +0.133 C BRANCH 15 16 ATOM 16 C LIG 1 -0.819 8.257 0.062 0.00 0.00 +0.096 C BRANCH 16 17 ATOM 17 N LIG 1 -0.341 9.610 -0.026 0.00 0.00 -0.271 NA BRANCH 17 18 ATOM 18 C LIG 1 0.466 9.971 1.150 0.00 0.00 +0.072 C ATOM 19 C LIG 1 1.699 9.136 1.232 0.00 0.00 +0.019 C ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 0.451 9.820 -1.248 0.00 0.00 +0.072 C ATOM 21 C LIG 1 0.872 11.244 -1.378 0.00 0.00 +0.019 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 11 BRANCH 6 22 ATOM 22 O LIG 1 -6.037 2.885 -1.450 0.00 0.00 -0.460 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.593 1.594 -1.235 0.00 0.00 +0.207 C BRANCH 23 24 ATOM 24 C LIG 1 -8.095 1.661 -1.472 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -8.763 0.307 -1.242 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -10.268 0.388 -1.438 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 10 ENDMDL MODEL 940 REMARK Name = DCSD001051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 -4.922 2.498 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.650 -5.088 3.879 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.082 -4.149 4.740 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.406 -3.045 4.221 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.298 -2.880 2.841 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.866 -3.818 1.979 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.309 -6.166 4.386 0.00 0.00 -0.475 OA BRANCH 7 8 ATOM 8 C LIG 1 4.374 -6.702 3.603 0.00 0.00 +0.205 C BRANCH 8 9 ATOM 9 C LIG 1 5.398 -7.335 4.535 0.00 0.00 +0.047 C BRANCH 9 10 ATOM 10 C LIG 1 6.578 -7.918 3.763 0.00 0.00 +0.004 C ATOM 11 C LIG 1 7.619 -8.511 4.700 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 0.633 -1.795 2.331 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 0.654 -0.606 3.109 0.00 0.00 +0.207 C BRANCH 13 14 ATOM 14 C LIG 1 0.548 0.594 2.175 0.00 0.00 +0.065 C BRANCH 14 15 ATOM 15 C LIG 1 1.681 0.653 1.159 0.00 0.00 +0.076 C BRANCH 15 16 ATOM 16 N LIG 1 2.997 0.728 1.792 0.00 0.00 -0.268 NA ATOM 17 C LIG 1 4.047 0.281 0.866 0.00 0.00 +0.105 C ATOM 18 C LIG 1 5.410 0.379 1.544 0.00 0.00 +0.160 C ATOM 19 O LIG 1 5.659 1.720 1.969 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 4.660 2.152 2.894 0.00 0.00 +0.160 C ATOM 21 C LIG 1 3.278 2.096 2.250 0.00 0.00 +0.105 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 9 ENDMDL MODEL 941 REMARK Name = DCSD001052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.410 -3.021 1.640 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 1.408 -3.973 2.304 0.00 0.00 +0.001 C ATOM 22 C LIG 1 0.711 -5.199 2.873 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 942 REMARK Name = DCSD001053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.302 1.789 -1.491 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -2.028 2.067 -0.995 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.155 1.054 -0.519 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.178 1.553 0.008 0.00 0.00 +0.127 C ATOM 5 CL LIG 1 -0.051 2.356 1.606 0.00 0.00 -0.105 Cl ATOM 6 C LIG 1 1.413 0.682 0.073 0.00 0.00 +0.016 A ATOM 7 C LIG 1 1.500 -0.576 0.682 0.00 0.00 +0.124 A ATOM 8 S LIG 1 0.050 -1.418 1.238 0.00 0.00 +0.076 S ATOM 9 O LIG 1 -0.585 -0.602 2.253 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 0.426 -2.785 1.552 0.00 0.00 -0.150 OA ATOM 11 N LIG 1 -0.869 -1.440 -0.200 0.00 0.00 -0.189 N ATOM 12 C LIG 1 -0.334 -2.213 -1.358 0.00 0.00 +0.139 C ATOM 13 C LIG 1 2.724 -1.253 0.789 0.00 0.00 +0.031 A ATOM 14 C LIG 1 3.888 -0.681 0.283 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 5.388 -1.513 0.413 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 3.832 0.561 -0.332 0.00 0.00 +0.011 A ATOM 17 C LIG 1 2.612 1.233 -0.429 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -1.633 -0.267 -0.553 0.00 0.00 +0.066 A ATOM 19 C LIG 1 -2.917 -0.537 -1.073 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -3.748 0.480 -1.531 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 943 REMARK Name = DCSD001054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.534 1.540 -0.488 0.00 0.00 +0.012 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.491 2.667 -0.571 0.00 0.00 +0.110 C BRANCH 2 3 ATOM 3 C LIG 1 -0.145 4.033 -0.487 0.00 0.00 +0.317 C ATOM 4 O LIG 1 -1.343 4.215 -0.315 0.00 0.00 -0.250 OA BRANCH 3 5 ATOM 5 O LIG 1 0.805 5.001 -0.631 0.00 0.00 -0.449 OA BRANCH 5 6 ATOM 6 C LIG 1 0.325 6.348 -0.571 0.00 0.00 +0.209 C ATOM 7 C LIG 1 1.493 7.295 -0.746 0.00 0.00 +0.051 C ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.105 0.156 -0.635 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 -0.942 -0.953 -0.517 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 -0.311 -2.336 -0.697 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 C LIG 1 -1.353 -3.442 -0.543 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -0.735 -4.750 -0.726 0.00 0.00 -0.131 NA ATOM 13 H LIG 1 0.184 -4.891 -0.364 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.314 -5.508 -1.018 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 9 ENDMDL MODEL 944 REMARK Name = DCSD001055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.338 -0.344 -0.817 0.00 0.00 +0.112 A ATOM 2 S LIG 1 4.756 0.566 -1.139 0.00 0.00 -0.032 S ATOM 3 C LIG 1 5.469 -0.903 -1.662 0.00 0.00 +0.222 A ATOM 4 N LIG 1 4.682 -1.956 -1.586 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 3.432 -1.627 -1.091 0.00 0.00 -0.144 NA ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 6.750 -0.918 -2.110 0.00 0.00 -0.098 N ATOM 7 H LIG 1 7.335 -0.074 -2.104 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 7.217 -1.791 -2.385 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 2.116 0.340 -0.264 0.00 0.00 +0.054 C ATOM 10 C LIG 1 1.057 0.560 -1.333 0.00 0.00 +0.007 C ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 945 REMARK Name = DCSD001056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.063 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.200 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.053 S ATOM 5 C LIG 1 -1.038 -0.157 2.750 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.047 0.327 -0.221 0.00 0.00 +0.040 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 0.038 -4.596 1.292 0.00 0.00 -0.100 N ATOM 9 H LIG 1 0.449 -5.135 0.522 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -0.179 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 946 REMARK Name = DCSD001057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.021 -1.973 -0.698 0.00 0.00 +0.107 C ATOM 2 C LIG 1 0.899 -2.718 0.631 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.531 -2.756 1.171 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -1.463 -3.214 0.138 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.456 -2.432 -1.096 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.333 -4.297 0.289 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.134 -4.667 -0.568 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.054 -2.384 -1.703 0.00 0.00 +0.033 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.937 -0.476 -0.449 0.00 0.00 +0.364 C ATOM 10 O LIG 1 0.482 0.197 -1.416 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 1.332 -0.096 0.688 0.00 0.00 -0.246 OA ENDBRANCH 1 9 BRANCH 6 12 ATOM 12 O LIG 1 -2.203 -4.914 1.505 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.061 -6.037 1.738 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -4.512 -5.566 1.657 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.748 -6.572 3.134 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -2.772 -7.098 0.678 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 947 REMARK Name = DCSD001059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.413 -4.370 -1.844 0.00 0.00 +0.150 A ATOM 2 C LIG 1 4.741 -4.578 -0.639 0.00 0.00 +0.093 A ATOM 3 CL LIG 1 3.755 -5.974 -0.403 0.00 0.00 -0.079 Cl ATOM 4 C LIG 1 4.861 -3.651 0.396 0.00 0.00 +0.031 A ATOM 5 C LIG 1 5.653 -2.515 0.226 0.00 0.00 +0.073 A ATOM 6 C LIG 1 6.324 -2.307 -0.979 0.00 0.00 +0.020 A ATOM 7 C LIG 1 6.205 -3.234 -2.014 0.00 0.00 +0.039 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 5.774 -1.581 1.267 0.00 0.00 -0.194 N ATOM 9 H LIG 1 5.928 -0.629 0.957 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 5.720 -1.709 2.677 0.00 0.00 +0.155 A ATOM 11 N LIG 1 6.135 -2.881 3.194 0.00 0.00 -0.207 NA ATOM 12 C LIG 1 6.067 -2.959 4.532 0.00 0.00 +0.200 A ATOM 13 N LIG 1 5.636 -2.004 5.382 0.00 0.00 -0.224 NA ATOM 14 C LIG 1 5.229 -0.846 4.833 0.00 0.00 +0.086 A ATOM 15 C LIG 1 4.768 0.197 5.633 0.00 0.00 +0.020 A ATOM 16 C LIG 1 4.341 1.409 5.081 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.369 1.595 3.703 0.00 0.00 +0.030 A ATOM 18 I LIG 1 3.735 3.394 2.882 0.00 0.00 -0.043 I ATOM 19 C LIG 1 4.825 0.570 2.881 0.00 0.00 +0.010 A ATOM 20 C LIG 1 5.253 -0.645 3.443 0.00 0.00 +0.051 A ENDBRANCH 8 10 ENDBRANCH 5 8 BRANCH 1 21 ATOM 21 O LIG 1 5.314 -5.260 -2.872 0.00 0.00 -0.470 OA BRANCH 21 22 ATOM 22 C LIG 1 6.523 -5.867 -3.321 0.00 0.00 +0.232 C BRANCH 22 28 ATOM 23 C LIG 1 5.922 -8.684 -5.785 0.00 0.00 +0.002 A ATOM 24 C LIG 1 5.630 -9.744 -4.927 0.00 0.00 +0.030 A ATOM 25 C LIG 1 5.628 -9.544 -3.547 0.00 0.00 +0.140 A ATOM 26 F LIG 1 5.348 -10.563 -2.723 0.00 0.00 -0.204 F ATOM 27 C LIG 1 5.919 -8.284 -3.024 0.00 0.00 +0.029 A ATOM 28 C LIG 1 6.211 -7.224 -3.882 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.212 -7.423 -5.262 0.00 0.00 -0.001 A ENDBRANCH 22 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 5 ENDMDL MODEL 948 REMARK Name = DCSD001060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.765 6.487 5.099 0.00 0.00 +0.179 C ATOM 2 O LIG 1 8.876 6.420 5.803 0.00 0.00 -0.212 OA ATOM 3 C LIG 1 7.175 5.031 4.703 0.00 0.00 +0.033 C ATOM 4 C LIG 1 6.106 4.665 5.930 0.00 0.00 +0.013 C ATOM 5 C LIG 1 4.791 3.876 5.582 0.00 0.00 +0.010 C ATOM 6 C LIG 1 3.981 4.277 4.205 0.00 0.00 +0.032 C ATOM 7 C LIG 1 3.254 3.130 3.485 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.501 1.787 3.709 0.00 0.00 -0.024 A ATOM 9 C LIG 1 4.463 1.495 4.694 0.00 0.00 +0.026 C ATOM 10 C LIG 1 2.692 0.888 2.921 0.00 0.00 +0.032 A ATOM 11 C LIG 1 1.756 1.078 2.019 0.00 0.00 +0.138 A ATOM 12 C LIG 1 1.601 2.503 1.885 0.00 0.00 +0.036 A ATOM 13 C LIG 1 2.219 3.342 2.490 0.00 0.00 -0.002 A ATOM 14 C LIG 1 5.003 4.814 3.310 0.00 0.00 -0.000 C ATOM 15 C LIG 1 5.042 2.427 5.495 0.00 0.00 +0.001 C ATOM 16 C LIG 1 5.806 6.024 6.420 0.00 0.00 -0.001 C ATOM 17 C LIG 1 6.310 5.101 3.513 0.00 0.00 +0.003 C ATOM 18 C LIG 1 8.235 3.896 4.548 0.00 0.00 +0.003 C ATOM 19 C LIG 1 6.689 6.958 5.983 0.00 0.00 +0.043 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 8.207 8.048 2.990 0.00 0.00 -0.012 C ATOM 21 C LIG 1 8.009 7.348 3.935 0.00 0.00 -0.049 C ENDBRANCH 1 21 BRANCH 11 22 ATOM 22 O LIG 1 0.704 0.205 1.957 0.00 0.00 -0.479 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.037 0.177 0.808 0.00 0.00 +0.166 C ATOM 24 C LIG 1 -1.203 -0.636 0.671 0.00 0.00 +0.043 C ATOM 25 C LIG 1 -1.304 -0.995 -0.649 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -0.258 -0.450 -1.351 0.00 0.00 +0.004 C ATOM 27 C LIG 1 0.538 0.272 -0.498 0.00 0.00 +0.043 C ENDBRANCH 22 23 ENDBRANCH 11 22 TORSDOF 3 ENDMDL MODEL 949 REMARK Name = DCSD001061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.177 A ATOM 3 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 4 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.434 OA ATOM 6 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.180 A ATOM 7 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.082 A ATOM 8 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.199 A ATOM 9 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.045 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 0.037 -0.122 -0.245 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 0.914 0.098 -0.597 0.00 0.00 +0.000 HD ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 950 REMARK Name = DCSD001062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.083 A ATOM 3 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.177 A ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.176 A ATOM 9 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.040 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.052 -0.171 -0.342 0.00 0.00 +0.388 C ATOM 11 O LIG 1 1.166 0.012 -0.961 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -0.894 -0.900 -0.822 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 951 REMARK Name = DCSD001063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.152 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.315 N ATOM 3 C LIG 1 1.011 -1.662 1.873 0.00 0.00 +0.171 C ATOM 4 C LIG 1 1.338 0.778 2.212 0.00 0.00 +0.171 C ATOM 5 C LIG 1 -0.610 -0.045 0.907 0.00 0.00 +0.171 C ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -1.869 -1.099 3.247 0.00 0.00 +0.106 C ATOM 7 O LIG 1 -2.861 -0.367 3.528 0.00 0.00 -0.544 OA ATOM 8 O LIG 1 -1.840 -2.308 2.888 0.00 0.00 -0.544 OA ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 952 REMARK Name = DCSD001064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 -2.299 0.623 0.00 0.00 +0.105 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.562 -3.461 0.095 0.00 0.00 +0.056 C ATOM 3 O LIG 1 2.570 -3.780 0.783 0.00 0.00 -0.549 OA ATOM 4 O LIG 1 1.130 -3.971 -0.979 0.00 0.00 -0.549 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.183 -1.629 1.903 0.00 0.00 +0.256 C BRANCH 5 6 ATOM 6 S LIG 1 0.054 -0.311 2.410 0.00 0.00 +0.054 S ATOM 7 C LIG 1 1.012 0.242 3.841 0.00 0.00 +0.314 C ATOM 8 C LIG 1 0.667 0.939 1.256 0.00 0.00 +0.314 C ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 953 REMARK Name = DCSD001065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 2.416 0.892 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.775 1.122 1.278 0.00 0.00 +0.021 C ATOM 3 C LIG 1 0.426 0.046 0.558 0.00 0.00 +0.101 C ATOM 4 N LIG 1 0.806 -1.138 0.744 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 0.145 -1.816 -0.276 0.00 0.00 +0.200 C ATOM 6 N LIG 1 -0.613 -1.103 -1.065 0.00 0.00 -0.219 NA ATOM 7 C LIG 1 -0.470 0.158 -0.562 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -0.992 1.334 -0.932 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.624 2.517 -0.159 0.00 0.00 +0.002 C ENDROOT BRANCH 5 10 ATOM 10 S LIG 1 0.330 -3.535 -0.476 0.00 0.00 -0.009 S ATOM 11 H LIG 1 -0.474 -3.665 -1.539 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 954 REMARK Name = DCSD001067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.948 -0.551 0.00 0.00 +0.082 C ATOM 2 N LIG 1 -0.401 -1.155 0.565 0.00 0.00 -0.153 NA ATOM 3 N LIG 1 -0.638 0.113 1.181 0.00 0.00 -0.153 NA ATOM 4 C LIG 1 -0.143 1.032 0.409 0.00 0.00 +0.082 C ATOM 5 C LIG 1 -0.188 2.489 0.704 0.00 0.00 +0.054 C ATOM 6 C LIG 1 0.654 -2.023 -1.486 0.00 0.00 +0.054 C ATOM 7 C LIG 1 0.490 0.491 -0.823 0.00 0.00 +0.033 C ENDROOT TORSDOF 0 ENDMDL MODEL 955 REMARK Name = DCSD001068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.295 -1.029 0.105 0.00 0.00 +0.130 C ATOM 2 N LIG 1 -0.073 -1.029 -1.214 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 -0.466 0.126 -1.552 0.00 0.00 -0.146 NA ATOM 4 C LIG 1 -0.378 1.049 -0.385 0.00 0.00 +0.130 C ATOM 5 C LIG 1 0.146 0.161 0.672 0.00 0.00 +0.076 C ATOM 6 BR LIG 1 0.476 0.722 2.374 0.00 0.00 -0.046 Br ENDROOT TORSDOF 0 ENDMDL MODEL 956 REMARK Name = DCSD001069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.258 -1.026 -0.117 0.00 0.00 +0.130 C ATOM 2 N LIG 1 0.074 -0.728 -1.440 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 -0.253 0.486 -1.565 0.00 0.00 -0.146 NA ATOM 4 C LIG 1 -0.313 1.129 -0.225 0.00 0.00 +0.130 C ATOM 5 C LIG 1 0.050 0.016 0.683 0.00 0.00 +0.072 C ATOM 6 I LIG 1 0.183 0.124 2.664 0.00 0.00 -0.039 I ENDROOT TORSDOF 0 ENDMDL MODEL 957 REMARK Name = DCSD001070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.708 -0.414 -0.679 0.00 0.00 +0.199 C ATOM 2 N LIG 1 -0.186 -1.431 -0.456 0.00 0.00 -0.140 NA ATOM 3 N LIG 1 -1.093 -1.048 0.352 0.00 0.00 -0.140 NA ATOM 4 C LIG 1 -0.853 0.372 0.765 0.00 0.00 +0.199 C ATOM 5 C LIG 1 0.361 0.656 0.011 0.00 0.00 +0.332 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 1.063 1.864 0.007 0.00 0.00 +0.084 N ATOM 7 O LIG 1 0.628 2.804 0.707 0.00 0.00 +0.042 OA ATOM 8 O LIG 1 2.094 1.947 -0.697 0.00 0.00 -0.576 OA ENDBRANCH 5 6 TORSDOF 1 ENDMDL MODEL 958 REMARK Name = DCSD001071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.729 0.789 0.859 0.00 0.00 +0.130 C ATOM 2 N LIG 1 1.348 -0.419 1.028 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 0.901 -1.255 0.189 0.00 0.00 -0.152 NA ATOM 4 C LIG 1 -0.143 -0.609 -0.666 0.00 0.00 +0.089 C ATOM 5 C LIG 1 0.285 -0.711 -2.123 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.170 0.769 -0.118 0.00 0.00 +0.071 C ATOM 7 BR LIG 1 -1.220 2.106 -0.781 0.00 0.00 -0.046 Br ENDROOT TORSDOF 0 ENDMDL MODEL 959 REMARK Name = DCSD001072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.721 0.729 0.898 0.00 0.00 +0.129 C ATOM 2 N LIG 1 1.410 -0.451 0.951 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 0.985 -1.238 0.058 0.00 0.00 -0.152 NA ATOM 4 C LIG 1 -0.119 -0.585 -0.708 0.00 0.00 +0.088 C ATOM 5 C LIG 1 0.264 -0.553 -2.181 0.00 0.00 +0.054 C ATOM 6 C LIG 1 -0.210 0.748 -0.052 0.00 0.00 +0.066 C ATOM 7 I LIG 1 -1.420 2.246 -0.566 0.00 0.00 -0.040 I ENDROOT TORSDOF 0 ENDMDL MODEL 960 REMARK Name = DCSD001073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 0.489 -0.201 0.00 0.00 +0.198 C ATOM 2 N LIG 1 1.425 -0.470 0.769 0.00 0.00 -0.140 NA ATOM 3 N LIG 1 0.288 -0.895 1.156 0.00 0.00 -0.146 NA ATOM 4 C LIG 1 -0.812 -0.196 0.410 0.00 0.00 +0.151 C ATOM 5 C LIG 1 -1.646 -1.230 -0.329 0.00 0.00 +0.061 C ATOM 6 C LIG 1 -0.015 0.677 -0.451 0.00 0.00 +0.326 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.508 1.625 -1.355 0.00 0.00 +0.084 N ATOM 8 O LIG 1 -1.746 1.709 -1.505 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 0.313 2.341 -1.966 0.00 0.00 -0.576 OA ENDBRANCH 6 7 TORSDOF 1 ENDMDL MODEL 961 REMARK Name = DCSD001074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.380 0.244 0.535 0.00 0.00 +0.065 C ATOM 2 BR LIG 1 -1.088 0.921 2.079 0.00 0.00 -0.046 Br ATOM 3 C LIG 1 0.100 1.111 -0.571 0.00 0.00 +0.088 C ATOM 4 N LIG 1 0.515 0.105 -1.592 0.00 0.00 -0.152 NA ATOM 5 N LIG 1 0.319 -1.063 -1.149 0.00 0.00 -0.152 NA ATOM 6 C LIG 1 -0.959 2.018 -1.182 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -0.220 -1.010 0.115 0.00 0.00 +0.088 C ATOM 8 C LIG 1 -0.551 -2.282 0.811 0.00 0.00 +0.055 C ENDROOT TORSDOF 0 ENDMDL MODEL 962 REMARK Name = DCSD001075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.033 0.668 0.174 0.00 0.00 +0.061 C ATOM 2 I LIG 1 -0.231 2.653 0.349 0.00 0.00 -0.040 I ATOM 3 C LIG 1 1.256 -0.033 -0.096 0.00 0.00 +0.087 C ATOM 4 N LIG 1 0.854 -1.466 -0.057 0.00 0.00 -0.152 NA ATOM 5 N LIG 1 -0.385 -1.555 0.166 0.00 0.00 -0.152 NA ATOM 6 C LIG 1 2.345 0.192 0.946 0.00 0.00 +0.054 C ATOM 7 C LIG 1 -0.938 -0.305 0.313 0.00 0.00 +0.087 C ATOM 8 C LIG 1 -2.395 -0.216 0.611 0.00 0.00 +0.054 C ENDROOT TORSDOF 0 ENDMDL MODEL 963 REMARK Name = DCSD001076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.343 -0.562 0.290 0.00 0.00 +0.320 C ATOM 2 C LIG 1 -0.807 0.797 0.575 0.00 0.00 +0.151 C ATOM 3 N LIG 1 -0.045 1.558 -0.467 0.00 0.00 -0.146 NA ATOM 4 N LIG 1 0.669 0.764 -1.158 0.00 0.00 -0.146 NA ATOM 5 C LIG 1 -2.296 1.023 0.367 0.00 0.00 +0.061 C ATOM 6 C LIG 1 0.505 -0.536 -0.727 0.00 0.00 +0.151 C ATOM 7 C LIG 1 1.233 -1.633 -1.416 0.00 0.00 +0.061 C ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.785 -1.714 0.954 0.00 0.00 +0.084 N ATOM 9 O LIG 1 -1.085 -1.619 2.162 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -0.856 -2.777 0.302 0.00 0.00 -0.576 OA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 964 REMARK Name = DCSD001077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -1.917 0.936 0.00 0.00 +0.066 C ATOM 2 N LIG 1 -0.480 -2.306 1.957 0.00 0.00 -0.164 NA ATOM 3 N LIG 1 -0.770 -1.180 2.671 0.00 0.00 -0.080 N ATOM 4 H LIG 1 -1.312 -1.201 3.527 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.265 -0.003 2.131 0.00 0.00 +0.268 C ATOM 6 O LIG 1 -0.369 1.136 2.553 0.00 0.00 -0.271 OA ATOM 7 C LIG 1 0.749 -2.830 -0.112 0.00 0.00 +0.050 C ATOM 8 C LIG 1 0.455 -0.437 0.890 0.00 0.00 +0.131 C ENDROOT TORSDOF 0 ENDMDL MODEL 965 REMARK Name = DCSD001078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.749 -0.157 2.329 0.00 0.00 +0.124 C ATOM 2 N LIG 1 3.193 1.011 2.356 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 1.993 0.951 1.575 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 1.897 -0.256 1.121 0.00 0.00 +0.184 C ATOM 5 C LIG 1 2.997 -1.158 1.526 0.00 0.00 +0.050 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.755 -0.620 0.279 0.00 0.00 +0.407 C ATOM 7 O LIG 1 -0.106 0.301 0.031 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 0.704 -1.831 -0.146 0.00 0.00 -0.239 OA ENDBRANCH 4 6 TORSDOF 1 ENDMDL MODEL 966 REMARK Name = DCSD001079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.240 0.797 -0.192 0.00 0.00 +0.199 C ATOM 2 N LIG 1 -0.310 1.671 0.029 0.00 0.00 -0.139 NA ATOM 3 N LIG 1 0.885 0.964 0.393 0.00 0.00 -0.135 NA ATOM 4 C LIG 1 0.604 -0.299 0.370 0.00 0.00 +0.253 C ATOM 5 C LIG 1 -0.786 -0.602 -0.010 0.00 0.00 +0.336 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.645 -1.269 0.725 0.00 0.00 +0.413 C ATOM 7 O LIG 1 2.801 -0.799 1.028 0.00 0.00 -0.238 OA ATOM 8 O LIG 1 1.319 -2.511 0.703 0.00 0.00 -0.238 OA ENDBRANCH 4 6 BRANCH 5 9 ATOM 9 N LIG 1 -1.491 -1.169 1.139 0.00 0.00 +0.085 N ATOM 10 O LIG 1 -1.428 -0.556 2.224 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -2.104 -2.245 0.981 0.00 0.00 -0.576 OA ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 967 REMARK Name = DCSD001080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.098 0.577 0.361 0.00 0.00 +0.086 C ATOM 2 BR LIG 1 -0.704 1.940 1.421 0.00 0.00 -0.045 Br ATOM 3 C LIG 1 0.857 -0.449 0.832 0.00 0.00 +0.145 C ATOM 4 BR LIG 1 2.522 0.355 1.423 0.00 0.00 -0.026 Br ATOM 5 N LIG 1 1.105 -1.247 -0.395 0.00 0.00 -0.140 NA ATOM 6 N LIG 1 0.421 -0.779 -1.351 0.00 0.00 -0.140 NA ATOM 7 C LIG 1 -0.295 0.311 -0.927 0.00 0.00 +0.145 C ATOM 8 BR LIG 1 -1.346 1.232 -2.130 0.00 0.00 -0.026 Br ENDROOT TORSDOF 0 ENDMDL MODEL 968 REMARK Name = DCSD001081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.148 1.302 0.716 0.00 0.00 +0.131 C ATOM 2 N LIG 1 -1.012 0.870 1.095 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 -1.152 -0.482 0.637 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 -0.063 -0.787 0.007 0.00 0.00 +0.190 C ATOM 5 C LIG 1 0.927 0.303 -0.053 0.00 0.00 +0.081 C ATOM 6 BR LIG 1 1.066 0.931 -1.858 0.00 0.00 -0.045 Br ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.086 -2.138 -0.544 0.00 0.00 +0.407 C ATOM 8 O LIG 1 -0.901 -2.944 -0.385 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 1.190 -2.406 -1.142 0.00 0.00 -0.239 OA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 969 REMARK Name = DCSD001082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 0.301 0.828 0.00 0.00 +0.131 C ATOM 2 N LIG 1 0.411 1.285 0.690 0.00 0.00 -0.141 NA ATOM 3 N LIG 1 -0.694 0.824 -0.111 0.00 0.00 -0.078 NA ATOM 4 C LIG 1 -0.413 -0.401 -0.380 0.00 0.00 +0.396 C ATOM 5 C LIG 1 0.827 -0.958 0.141 0.00 0.00 +0.121 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -1.378 -1.051 -1.167 0.00 0.00 +0.103 N ATOM 7 O LIG 1 -2.381 -0.400 -1.519 0.00 0.00 +0.043 OA ATOM 8 O LIG 1 -1.178 -2.244 -1.471 0.00 0.00 -0.575 OA ENDBRANCH 4 6 TORSDOF 1 ENDMDL MODEL 970 REMARK Name = DCSD001083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.108 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.059 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.036 -4.597 1.292 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.446 -5.136 0.521 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.183 -5.119 2.147 0.00 0.00 +0.000 HD ENDBRANCH 3 6 TORSDOF 1 ENDMDL MODEL 971 REMARK Name = DCSD001084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LEU A 1 0.183 -4.713 2.363 0.00 0.00 +0.382 C ATOM 3 OXT LEU A 1 0.311 -5.130 3.548 0.00 0.00 -0.244 OA ATOM 4 O LEU A 1 -0.637 -5.071 1.469 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LEU A 1 2.030 -4.078 0.892 0.00 0.00 -0.121 NA ATOM 6 H1 LEU A 1 2.486 -3.409 0.300 0.00 0.00 +0.000 HD ATOM 7 H2 LEU A 1 2.322 -5.037 0.913 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 10 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 11 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 972 REMARK Name = DCSD001085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.266 0.061 -0.991 0.00 0.00 -0.040 N ATOM 2 H LIG 1 0.184 -0.049 -0.073 0.00 0.00 +0.000 HD ATOM 3 H LIG 1 0.033 0.916 -1.477 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.805 -0.977 -1.647 0.00 0.00 +0.210 C ATOM 5 N LIG 1 -1.273 -1.875 -2.214 0.00 0.00 -0.171 NA ENDBRANCH 1 4 TORSDOF 1 ENDMDL MODEL 973 REMARK Name = DCSD001086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.112 -1.368 3.446 0.00 0.00 +0.439 C ATOM 2 O LIG 1 -1.455 -2.132 2.548 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 -1.666 -1.304 4.705 0.00 0.00 -0.055 N ATOM 4 H LIG 1 -1.334 -0.646 5.403 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 N LIG 1 -2.701 -2.153 5.034 0.00 0.00 +0.010 NA ATOM 6 H LIG 1 -2.538 -3.026 4.534 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -2.600 -2.373 6.024 0.00 0.00 +0.000 HD ENDBRANCH 3 5 BRANCH 1 8 ATOM 8 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.440 OA BRANCH 8 9 ATOM 9 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 10 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 11 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 974 REMARK Name = DCSD001088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.388 0.248 1.893 0.00 0.00 +0.441 C ATOM 2 O LIG 1 1.271 1.090 1.863 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 -0.215 -0.238 0.537 0.00 0.00 -0.048 N ATOM 4 H LIG 1 -0.954 -0.942 0.564 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 0.214 0.239 -0.537 0.00 0.00 -0.048 N ATOM 6 H LIG 1 0.953 0.943 -0.563 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.389 -0.246 -1.893 0.00 0.00 +0.441 C ATOM 8 O LIG 1 -1.273 -1.088 -1.863 0.00 0.00 -0.223 OA ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 -0.174 -0.355 2.969 0.00 0.00 -0.440 OA BRANCH 9 10 ATOM 10 C LIG 1 0.346 0.058 4.237 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.837 -0.270 4.281 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -0.407 -0.715 5.317 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.114 1.561 4.391 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 7 14 ATOM 14 O LIG 1 0.172 0.357 -2.969 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.348 -0.056 -4.236 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -0.103 -1.555 -4.399 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.394 0.730 -5.316 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -1.843 0.259 -4.274 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 7 14 TORSDOF 4 ENDMDL MODEL 975 REMARK Name = DCSD001089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CG LYS A 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 CB LYS A 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 CA LYS A 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 4 N LYS A 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 5 CE LYS A 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 CD LYS A 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LYS A 1 0.988 -2.118 4.741 0.00 0.00 +0.405 C ATOM 8 OXT LYS A 1 2.064 -1.793 5.368 0.00 0.00 -0.239 OA ATOM 9 O LYS A 1 0.129 -2.947 5.221 0.00 0.00 -0.239 OA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 976 REMARK Name = DCSD001090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.808 0.347 1.085 0.00 0.00 +0.154 C ATOM 2 O LIG 1 1.718 1.571 1.005 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 2.949 -0.322 1.825 0.00 0.00 +0.086 C ATOM 4 C LIG 1 2.429 -1.484 2.659 0.00 0.00 +0.104 C ATOM 5 N LIG 1 1.591 -2.369 1.850 0.00 0.00 -0.245 N ATOM 6 C LIG 1 0.427 -1.724 1.234 0.00 0.00 +0.104 C ATOM 7 C LIG 1 1.919 -3.718 1.694 0.00 0.00 +0.405 C ATOM 8 O LIG 1 2.895 -4.258 2.210 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.864 -0.572 0.338 0.00 0.00 +0.086 C ENDROOT BRANCH 7 10 ATOM 10 O LIG 1 1.031 -4.387 0.893 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 1.298 -5.778 0.680 0.00 0.00 +0.138 C ATOM 12 C LIG 1 2.662 -5.914 0.005 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.195 -6.325 -0.224 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.286 -6.488 2.033 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 977 REMARK Name = DCSD001091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.169 -2.256 -1.325 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.758 0.779 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.376 0.207 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 C LIG 1 -0.124 1.548 2.962 0.00 0.00 +0.078 C ATOM 13 N LIG 1 0.085 2.666 3.190 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 978 REMARK Name = DCSD001092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.245 -2.375 1.587 0.00 0.00 +0.052 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.029 -2.000 0.857 0.00 0.00 +0.147 C ATOM 3 N LIG 1 -1.168 -2.751 1.284 0.00 0.00 -0.166 N ATOM 4 H LIG 1 -1.156 -3.741 1.505 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -2.285 -1.946 1.355 0.00 0.00 +0.421 C ATOM 6 O LIG 1 -1.918 -0.643 1.130 0.00 0.00 -0.432 OA ATOM 7 O LIG 1 -3.434 -2.305 1.567 0.00 0.00 -0.225 OA ATOM 8 C LIG 1 -0.481 -0.577 1.113 0.00 0.00 +0.232 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 3.006 -5.966 0.013 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.363 -4.725 -0.514 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.791 -3.560 -0.003 0.00 0.00 -0.004 A ATOM 12 C LIG 1 1.863 -3.636 1.035 0.00 0.00 -0.020 A ATOM 13 C LIG 1 1.506 -4.877 1.563 0.00 0.00 -0.004 A ATOM 14 C LIG 1 2.078 -6.042 1.052 0.00 0.00 -0.000 A ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 979 REMARK Name = DCSD001093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.084 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.334 0.886 1.052 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.063 1.383 -0.105 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 3.402 1.193 1.704 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.013 -2.073 4.693 0.00 0.00 -0.107 N ATOM 11 H LIG 1 0.390 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.875 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 980 REMARK Name = DCSD001094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.069 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 5 BR LIG 1 -0.698 0.293 2.868 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 4.027 -2.216 -0.082 0.00 0.00 +0.100 C ATOM 9 N LIG 1 4.925 -2.690 -0.643 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 981 REMARK Name = DCSD001095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.083 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.334 0.886 1.052 0.00 0.00 +0.388 C ATOM 9 O LIG 1 2.063 1.383 -0.105 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 3.401 1.194 1.704 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 982 REMARK Name = DCSD001096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 2 O LIG 1 -0.125 0.609 4.130 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.188 1.244 1.935 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 6 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 -1.651 -1.115 2.904 0.00 0.00 +0.035 NA ATOM 12 H LIG 1 -1.948 -1.525 2.009 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 -2.760 -0.689 3.608 0.00 0.00 +0.004 NA ATOM 14 H LIG 1 -3.268 -0.047 2.999 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.360 -1.506 3.715 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 983 REMARK Name = DCSD001097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.136 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.967 -2.187 -0.065 0.00 0.00 -0.472 OA ATOM 9 C LIG 1 3.930 -2.120 -1.489 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 C LIG 1 3.977 -2.286 2.789 0.00 0.00 +0.097 C ATOM 11 BR LIG 1 5.548 -1.140 2.752 0.00 0.00 -0.075 Br ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 984 REMARK Name = DCSD001098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.295 -0.972 4.325 0.00 0.00 +0.179 C ATOM 2 O LIG 1 -0.367 -1.031 5.462 0.00 0.00 -0.212 OA ATOM 3 C LIG 1 -0.442 -1.758 3.118 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -1.385 -0.586 2.374 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -1.568 -0.699 0.804 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.218 -1.000 0.029 0.00 0.00 +0.014 C ATOM 7 C LIG 1 0.197 -0.257 -1.153 0.00 0.00 -0.052 C ATOM 8 C LIG 1 -0.545 0.784 -1.646 0.00 0.00 -0.047 C ATOM 9 C LIG 1 -0.018 1.439 -2.811 0.00 0.00 +0.078 C ATOM 10 C LIG 1 1.194 1.281 -3.678 0.00 0.00 +0.191 C ATOM 11 O LIG 1 2.036 2.492 -3.626 0.00 0.00 -0.331 OA ATOM 12 C LIG 1 2.089 2.769 -4.920 0.00 0.00 +0.177 C ATOM 13 C LIG 1 1.417 1.914 -5.705 0.00 0.00 +0.177 C ATOM 14 O LIG 1 0.808 0.932 -5.058 0.00 0.00 -0.331 OA ATOM 15 C LIG 1 1.868 0.134 -3.007 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -1.714 1.059 -0.917 0.00 0.00 +0.021 C ATOM 17 C LIG 1 1.403 -0.526 -1.892 0.00 0.00 +0.026 C ATOM 18 C LIG 1 0.652 -1.849 0.750 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.336 0.493 0.218 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.773 0.919 0.554 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -0.653 0.626 2.789 0.00 0.00 -0.001 C ATOM 22 C LIG 1 0.515 -2.157 2.063 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -1.330 -2.970 3.542 0.00 0.00 +0.003 C ATOM 24 C LIG 1 0.208 0.403 3.814 0.00 0.00 +0.043 C ENDROOT BRANCH 1 26 ATOM 25 C LIG 1 2.780 -1.819 4.765 0.00 0.00 -0.012 C ATOM 26 C LIG 1 1.666 -1.440 4.568 0.00 0.00 -0.049 C ENDBRANCH 1 26 TORSDOF 1 ENDMDL MODEL 985 REMARK Name = DCSD001099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.415 -0.175 -3.654 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.922 0.749 -2.519 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -1.926 -0.082 -1.502 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -1.401 -0.521 -0.086 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.358 0.467 0.716 0.00 0.00 +0.028 C ATOM 6 C LIG 1 0.685 -0.220 1.615 0.00 0.00 -0.052 C ATOM 7 C LIG 1 1.023 -1.558 1.528 0.00 0.00 -0.045 C ATOM 8 C LIG 1 2.022 -2.003 2.467 0.00 0.00 +0.085 C ATOM 9 C LIG 1 2.760 -1.326 3.503 0.00 0.00 +0.116 C ATOM 10 C LIG 1 2.357 -0.082 3.487 0.00 0.00 +0.011 C ATOM 11 C LIG 1 0.318 -2.306 0.566 0.00 0.00 +0.021 C ATOM 12 C LIG 1 1.414 0.480 2.652 0.00 0.00 +0.050 C ATOM 13 C LIG 1 0.345 1.203 -0.330 0.00 0.00 -0.001 C ATOM 14 C LIG 1 -0.729 -1.831 -0.156 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -3.041 0.883 -1.405 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -3.043 1.926 -2.272 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -1.855 1.858 -3.039 0.00 0.00 +0.152 C ATOM 18 O LIG 1 -1.436 2.845 -3.687 0.00 0.00 -0.223 OA ATOM 19 C LIG 1 0.129 1.291 -1.663 0.00 0.00 +0.002 C ENDROOT BRANCH 9 20 ATOM 20 O LIG 1 4.072 -1.599 3.780 0.00 0.00 -0.476 OA ATOM 21 C LIG 1 4.197 -2.840 4.404 0.00 0.00 +0.252 C ENDBRANCH 9 20 TORSDOF 1 ENDMDL MODEL 986 REMARK Name = DCSD001100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.078 -0.434 2.054 0.00 0.00 +0.168 C ATOM 2 C LIG 1 1.632 -0.783 1.713 0.00 0.00 +0.034 C ATOM 3 C LIG 1 0.843 0.588 2.163 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.215 1.207 1.178 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.129 1.184 -0.426 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -1.138 1.305 -1.356 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -2.370 0.381 -0.866 0.00 0.00 -0.024 C ATOM 8 C LIG 1 -2.850 -0.496 -1.713 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -2.568 -0.883 -3.086 0.00 0.00 +0.173 C ATOM 10 O LIG 1 -3.146 -1.749 -3.718 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 -1.478 -0.059 -3.568 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -2.349 0.150 0.526 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -0.885 0.889 -2.768 0.00 0.00 +0.008 C ATOM 14 C LIG 1 0.863 -0.069 -0.624 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -1.502 0.490 1.296 0.00 0.00 -0.032 C ATOM 16 C LIG 1 1.997 1.484 2.377 0.00 0.00 -0.000 C ATOM 17 C LIG 1 1.470 -0.888 0.268 0.00 0.00 +0.003 C ATOM 18 C LIG 1 1.140 -2.007 2.512 0.00 0.00 +0.003 C ATOM 19 C LIG 1 3.238 0.935 2.370 0.00 0.00 +0.043 C ENDROOT BRANCH 1 20 ATOM 20 O LIG 1 4.111 -1.246 1.666 0.00 0.00 -0.452 OA BRANCH 20 22 ATOM 21 C LIG 1 6.260 -2.236 2.181 0.00 0.00 +0.121 C ATOM 22 C LIG 1 5.096 -1.347 2.595 0.00 0.00 +0.317 C ATOM 23 O LIG 1 5.228 -0.851 3.699 0.00 0.00 -0.250 OA ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 987 REMARK Name = DCSD001101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.215 1.245 0.006 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -2.002 1.222 -0.956 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -0.814 2.244 -0.419 0.00 0.00 +0.011 C ATOM 4 C LIG 1 0.475 1.626 0.236 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.097 0.279 -0.450 0.00 0.00 +0.009 C ATOM 6 C LIG 1 2.045 -0.559 0.488 0.00 0.00 +0.029 C ATOM 7 C LIG 1 1.445 -0.819 1.961 0.00 0.00 -0.046 C ATOM 8 C LIG 1 0.588 0.207 2.408 0.00 0.00 +0.021 C ATOM 9 C LIG 1 1.317 -2.059 2.363 0.00 0.00 +0.029 C ATOM 10 C LIG 1 1.611 -3.370 1.806 0.00 0.00 +0.172 C ATOM 11 O LIG 1 1.417 -4.440 2.355 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 2.173 -3.179 0.485 0.00 0.00 +0.069 C ATOM 13 C LIG 1 2.345 -1.922 -0.047 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -0.075 -0.479 -0.898 0.00 0.00 -0.004 C ATOM 15 C LIG 1 0.201 1.255 1.637 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -0.514 2.970 -1.669 0.00 0.00 -0.002 C ATOM 17 C LIG 1 -1.364 2.790 -2.711 0.00 0.00 +0.033 C ATOM 18 C LIG 1 -2.334 1.832 -2.330 0.00 0.00 +0.152 C ATOM 19 O LIG 1 -3.040 1.241 -3.179 0.00 0.00 -0.223 OA ATOM 20 C LIG 1 -1.356 -0.083 -1.089 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 988 REMARK Name = DCSD001102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.685 -2.256 4.854 0.00 0.00 +0.221 A ATOM 3 O LIG 1 1.657 -1.969 6.181 0.00 0.00 -0.440 OA ATOM 4 C LIG 1 1.710 -0.616 6.288 0.00 0.00 +0.221 A ATOM 5 C LIG 1 1.772 -0.035 5.043 0.00 0.00 +0.044 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.884 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.656 -0.997 0.549 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.614 -1.018 1.943 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 3.027 -1.118 2.014 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.069 -1.097 0.620 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 C LIG 1 1.838 1.382 4.829 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.076 2.021 4.762 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.139 3.399 4.555 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.965 4.138 4.415 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.727 3.499 4.482 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.663 2.122 4.690 0.00 0.00 +0.000 A ENDBRANCH 5 12 BRANCH 4 18 ATOM 18 C LIG 1 1.692 -0.063 7.601 0.00 0.00 +0.376 C ATOM 19 O LIG 1 1.734 1.160 7.879 0.00 0.00 -0.241 OA BRANCH 18 20 ATOM 20 O LIG 1 1.621 -1.028 8.584 0.00 0.00 -0.439 OA ATOM 21 C LIG 1 1.595 -0.596 9.949 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 4 18 BRANCH 2 22 ATOM 22 C LIG 1 1.639 -3.631 4.482 0.00 0.00 +0.376 C ATOM 23 O LIG 1 1.657 -4.070 3.306 0.00 0.00 -0.241 OA BRANCH 22 24 ATOM 24 O LIG 1 1.572 -4.475 5.571 0.00 0.00 -0.439 OA ATOM 25 C LIG 1 1.522 -5.885 5.327 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 6 ENDMDL MODEL 989 REMARK Name = DCSD001103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.777 -0.047 5.056 0.00 0.00 +0.044 A ATOM 3 C LIG 1 1.714 -0.644 6.294 0.00 0.00 +0.225 A ATOM 4 O LIG 1 1.657 -1.996 6.170 0.00 0.00 -0.444 OA ATOM 5 C LIG 1 1.683 -2.265 4.839 0.00 0.00 +0.180 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.935 -0.490 0.626 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.892 -0.511 2.020 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.750 -1.625 1.937 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.792 -1.603 0.543 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 1.848 1.372 4.854 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.088 2.006 4.790 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.158 3.385 4.593 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.986 4.130 4.460 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.745 3.496 4.523 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.676 2.117 4.720 0.00 0.00 +0.000 A ENDBRANCH 2 12 BRANCH 3 18 ATOM 18 C LIG 1 1.708 0.081 7.646 0.00 0.00 +0.422 C ATOM 19 O LIG 1 1.765 1.338 7.605 0.00 0.00 -0.237 OA ATOM 20 O LIG 1 1.645 -0.649 8.670 0.00 0.00 -0.237 OA ENDBRANCH 3 18 TORSDOF 3 ENDMDL MODEL 990 REMARK Name = DCSD001104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.084 0.421 -0.022 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.972 -0.206 -0.434 0.00 0.00 +0.059 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 2.203 3.358 3.066 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.240 3.280 2.138 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.202 2.319 1.127 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.125 1.436 1.045 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.087 1.514 1.974 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.125 2.475 2.984 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 1.049 -1.211 -1.533 0.00 0.00 +0.265 C ATOM 10 O LIG 1 2.103 -1.499 -2.091 0.00 0.00 -0.268 OA ATOM 11 N LIG 1 -0.192 -1.752 -1.822 0.00 0.00 -0.200 N ATOM 12 H LIG 1 -0.996 -1.433 -1.290 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.397 -2.751 -2.848 0.00 0.00 +0.139 C ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 991 REMARK Name = DCSD001105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.665 -0.419 -0.254 0.00 0.00 +0.226 C ATOM 2 O LIG 1 -0.608 1.012 -0.405 0.00 0.00 -0.330 OA ATOM 3 C LIG 1 0.282 1.650 0.509 0.00 0.00 +0.148 C ATOM 4 C LIG 1 1.666 1.039 0.404 0.00 0.00 +0.064 C ATOM 5 C LIG 1 1.569 -0.460 0.622 0.00 0.00 +0.148 C ATOM 6 O LIG 1 0.638 -1.030 -0.295 0.00 0.00 -0.330 OA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.044 -1.690 3.121 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.288 -0.455 2.521 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.520 -0.045 1.431 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.508 -0.870 0.942 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -1.264 -2.105 1.542 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.032 -2.515 2.631 0.00 0.00 -0.000 A ENDBRANCH 1 10 BRANCH 1 13 ATOM 13 C LIG 1 -1.375 -0.921 -1.522 0.00 0.00 +0.154 C BRANCH 13 14 ATOM 14 N LIG 1 -0.641 -0.523 -2.675 0.00 0.00 -0.272 N ATOM 15 C LIG 1 0.396 -1.461 -3.148 0.00 0.00 +0.115 C ATOM 16 C LIG 1 -0.907 0.715 -3.313 0.00 0.00 +0.242 C ATOM 17 O LIG 1 -1.779 1.485 -2.902 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -0.068 1.051 -4.530 0.00 0.00 +0.180 C ATOM 19 CL LIG 1 -0.508 2.643 -5.179 0.00 0.00 -0.103 Cl ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 992 REMARK Name = DCSD001106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 -0.073 -1.119 0.00 0.00 +0.154 C ATOM 2 O LIG 1 -1.367 -0.736 0.070 0.00 0.00 -0.467 OA ATOM 3 C LIG 1 -0.579 -0.260 1.152 0.00 0.00 +0.260 C ATOM 4 C LIG 1 0.873 0.107 0.819 0.00 0.00 +0.271 C ATOM 5 O LIG 1 1.778 -0.002 1.646 0.00 0.00 -0.271 OA ATOM 6 N LIG 1 1.019 0.655 -0.456 0.00 0.00 -0.250 N ATOM 7 C LIG 1 2.283 1.244 -0.877 0.00 0.00 +0.120 C ATOM 8 C LIG 1 -0.009 0.598 -1.371 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -4.253 -0.504 -4.006 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.624 -1.635 -3.484 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.607 -1.494 -2.540 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.219 -0.222 -2.117 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -2.849 0.908 -2.639 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.866 0.767 -3.583 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 3 15 ATOM 15 C LIG 1 -0.636 -1.312 2.253 0.00 0.00 +0.151 C ATOM 16 CL LIG 1 0.209 -2.797 1.722 0.00 0.00 -0.106 Cl BRANCH 15 17 ATOM 17 C LIG 1 -2.040 -1.659 2.692 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.734 -2.691 2.059 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -4.029 -3.011 2.464 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -4.632 -2.300 3.502 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.939 -1.268 4.135 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -2.643 -0.948 3.730 0.00 0.00 -0.003 A ENDBRANCH 15 17 ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 993 REMARK Name = DCSD001107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.630 -0.262 -1.759 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.518 -1.041 -2.706 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.346 -2.418 -2.849 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.164 -3.136 -3.721 0.00 0.00 -0.000 A ATOM 5 C LIG 1 3.155 -2.478 -4.450 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.327 -1.101 -4.307 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.508 -0.383 -3.435 0.00 0.00 -0.001 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 O LIG 1 0.413 1.052 -2.274 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.630 1.180 -3.151 0.00 0.00 +0.322 C ATOM 10 O LIG 1 -1.369 0.276 -3.516 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.720 2.620 -3.598 0.00 0.00 +0.136 C BRANCH 11 15 ATOM 12 C LIG 1 -3.991 3.338 -6.289 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.178 3.468 -4.913 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -3.116 3.235 -4.039 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -1.867 2.872 -4.542 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -1.679 2.742 -5.918 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -2.741 2.975 -6.792 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 18 ATOM 18 C LIG 1 1.225 -0.194 -0.342 0.00 0.00 +0.273 C BRANCH 18 19 ATOM 19 C LIG 1 0.333 0.593 0.612 0.00 0.00 +0.276 C ATOM 20 O LIG 1 0.706 1.624 1.166 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -0.911 0.004 0.781 0.00 0.00 -0.201 N ATOM 22 H LIG 1 -1.144 -0.833 0.255 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -1.923 0.560 1.649 0.00 0.00 +0.139 C ENDBRANCH 18 19 BRANCH 18 24 ATOM 24 O LIG 1 2.506 0.419 -0.359 0.00 0.00 -0.209 OA ATOM 25 H LIG 1 2.377 1.331 -0.666 0.00 0.00 +0.000 HD ENDBRANCH 18 24 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 994 REMARK Name = DCSD001108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.067 C ATOM 2 C LIG 1 1.762 -2.354 4.931 0.00 0.00 +0.217 C ATOM 3 O LIG 1 1.728 -1.884 6.294 0.00 0.00 -0.438 OA ATOM 4 C LIG 1 1.734 -0.519 6.314 0.00 0.00 +0.381 C ATOM 5 O LIG 1 1.722 0.182 7.311 0.00 0.00 -0.241 OA ATOM 6 C LIG 1 1.753 -0.039 4.930 0.00 0.00 +0.270 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.898 -1.671 0.607 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.855 -1.692 2.001 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.787 -0.444 1.956 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.830 -0.423 0.562 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 0.571 -3.221 4.712 0.00 0.00 +0.022 A ATOM 14 C LIG 1 0.593 -4.196 3.714 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -0.522 -5.008 3.508 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.660 -4.845 4.299 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.682 -3.870 5.296 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -0.566 -3.058 5.503 0.00 0.00 -0.001 A ENDBRANCH 2 13 BRANCH 6 19 ATOM 19 O LIG 1 1.766 1.278 4.588 0.00 0.00 -0.280 OA ATOM 20 H LIG 1 1.759 1.841 5.377 0.00 0.00 +0.000 HD ENDBRANCH 6 19 TORSDOF 3 ENDMDL MODEL 995 REMARK Name = DCSD001109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.084 0.239 1.813 0.00 0.00 -0.269 N ATOM 2 C LIG 1 2.747 0.647 3.045 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.906 -0.509 1.812 0.00 0.00 +0.256 C ATOM 4 O LIG 1 0.326 -0.888 2.832 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.330 -0.861 0.463 0.00 0.00 +0.223 C ATOM 6 O LIG 1 -1.057 -1.217 0.520 0.00 0.00 -0.340 OA ATOM 7 C LIG 1 -0.730 0.007 -0.151 0.00 0.00 +0.174 C BRANCH 7 8 ATOM 8 C LIG 1 -0.900 0.032 -1.620 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.770 -0.868 -2.236 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -1.931 -0.845 -3.622 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.221 0.077 -4.391 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.351 0.977 -3.775 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.191 0.954 -2.389 0.00 0.00 -0.002 A ENDBRANCH 7 8 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 2.739 0.668 0.580 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 C LIG 1 3.733 -0.385 0.134 0.00 0.00 +0.193 C ATOM 16 O LIG 1 4.326 -1.108 0.932 0.00 0.00 -0.289 OA BRANCH 15 20 ATOM 17 C LIG 1 4.487 -0.846 -4.057 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.599 -1.944 -3.203 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.354 -1.793 -1.838 0.00 0.00 +0.003 A ATOM 20 C LIG 1 3.996 -0.546 -1.327 0.00 0.00 +0.036 A ATOM 21 C LIG 1 3.883 0.551 -2.181 0.00 0.00 +0.003 A ATOM 22 C LIG 1 4.128 0.401 -3.546 0.00 0.00 +0.000 A ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 996 REMARK Name = DCSD001110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.165 0.00 0.00 +0.174 C ATOM 2 O LIG 1 0.490 -1.707 4.458 0.00 0.00 -0.339 OA ATOM 3 C LIG 1 1.651 -2.328 5.023 0.00 0.00 +0.226 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 2.556 2.702 5.958 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.612 1.893 5.538 0.00 0.00 -0.000 A ATOM 6 C LIG 1 3.350 0.653 4.953 0.00 0.00 -0.002 A ATOM 7 C LIG 1 2.034 0.224 4.788 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.978 1.033 5.209 0.00 0.00 -0.002 A ATOM 9 C LIG 1 1.239 2.272 5.794 0.00 0.00 -0.000 A ENDBRANCH 1 7 BRANCH 3 10 ATOM 10 C LIG 1 1.943 -3.659 4.479 0.00 0.00 +0.291 C ATOM 11 O LIG 1 1.083 -4.532 4.395 0.00 0.00 -0.269 OA ATOM 12 N LIG 1 3.254 -3.829 4.101 0.00 0.00 -0.086 N ATOM 13 H LIG 1 3.602 -4.697 3.708 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.899 -3.054 4.220 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 997 REMARK Name = DCSD001111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.192 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.661 -0.919 0.551 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.620 -0.940 1.945 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.009 A ATOM 6 C LIG 1 3.021 -1.196 2.012 0.00 0.00 -0.002 A ATOM 7 C LIG 1 3.062 -1.175 0.618 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 0.662 -0.288 4.617 0.00 0.00 -0.217 OA ATOM 9 H LIG 1 0.838 0.603 4.284 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 1.587 -2.524 4.728 0.00 0.00 +0.126 C BRANCH 10 11 ATOM 11 N LIG 1 1.548 -2.495 6.173 0.00 0.00 -0.213 NA ATOM 12 H LIG 1 0.777 -1.900 6.486 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.361 -3.833 6.726 0.00 0.00 +0.108 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 998 REMARK Name = DCSD001112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.760 -0.741 0.553 0.00 0.00 +0.019 C ATOM 2 C LIG 1 0.735 -0.773 0.766 0.00 0.00 +0.122 C ATOM 3 N LIG 1 1.141 0.386 -0.009 0.00 0.00 -0.267 N ATOM 4 C LIG 1 2.518 0.823 -0.142 0.00 0.00 +0.116 C ATOM 5 C LIG 1 0.069 1.031 -0.607 0.00 0.00 +0.264 C ATOM 6 O LIG 1 0.073 2.030 -1.308 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 -1.157 0.281 -0.224 0.00 0.00 +0.117 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -3.349 -3.557 2.377 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.375 -3.987 1.477 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.523 -3.060 0.876 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.645 -1.703 1.177 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.620 -1.274 2.077 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.472 -2.200 2.678 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 1.111 -0.650 2.204 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.245 -1.795 2.990 0.00 0.00 -0.002 A ATOM 16 C LIG 1 1.597 -1.681 4.335 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.814 -0.422 4.894 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.680 0.723 4.109 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.329 0.609 2.764 0.00 0.00 -0.002 A ENDBRANCH 2 14 BRANCH 7 20 ATOM 20 N LIG 1 -2.373 0.689 -0.651 0.00 0.00 -0.232 N ATOM 21 H LIG 1 -2.500 1.664 -0.818 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -3.446 -0.255 -0.857 0.00 0.00 +0.136 C ENDBRANCH 7 20 TORSDOF 3 ENDMDL MODEL 999 REMARK Name = DCSD001113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.775 -0.047 5.056 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.711 -0.643 6.294 0.00 0.00 +0.200 A ATOM 4 O LIG 1 1.655 -1.995 6.170 0.00 0.00 -0.446 OA ATOM 5 C LIG 1 1.683 -2.265 4.839 0.00 0.00 +0.180 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.884 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.845 -0.397 0.564 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.803 -0.418 1.958 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.839 -1.718 1.999 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.881 -1.697 0.605 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 1.846 1.373 4.861 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.086 2.008 4.803 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.155 3.388 4.614 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.983 4.133 4.482 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.743 3.498 4.540 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.674 2.118 4.729 0.00 0.00 +0.000 A ENDBRANCH 2 12 BRANCH 3 18 ATOM 18 C LIG 1 1.698 -0.107 7.615 0.00 0.00 +0.299 C ATOM 19 O LIG 1 1.728 1.134 7.823 0.00 0.00 -0.265 OA ATOM 20 N LIG 1 1.624 -1.011 8.698 0.00 0.00 -0.197 N ATOM 21 H LIG 1 1.537 -2.001 8.492 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 1.579 -0.623 10.089 0.00 0.00 +0.139 C ENDBRANCH 3 18 TORSDOF 3 ENDMDL MODEL 1000 REMARK Name = DCSD001114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.775 -0.047 5.056 0.00 0.00 +0.044 A ATOM 3 C LIG 1 1.711 -0.643 6.294 0.00 0.00 +0.221 A ATOM 4 O LIG 1 1.655 -1.995 6.170 0.00 0.00 -0.444 OA ATOM 5 C LIG 1 1.683 -2.265 4.839 0.00 0.00 +0.180 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.884 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.845 -0.397 0.564 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.803 -0.418 1.958 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.839 -1.718 1.999 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.881 -1.697 0.605 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 1.846 1.373 4.861 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.086 2.008 4.803 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.155 3.388 4.614 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.983 4.133 4.482 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.743 3.498 4.540 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.674 2.118 4.729 0.00 0.00 +0.000 A ENDBRANCH 2 12 BRANCH 3 18 ATOM 18 C LIG 1 1.698 -0.107 7.615 0.00 0.00 +0.376 C ATOM 19 O LIG 1 1.745 1.113 7.907 0.00 0.00 -0.241 OA BRANCH 18 20 ATOM 20 O LIG 1 1.623 -1.084 8.585 0.00 0.00 -0.439 OA ATOM 21 C LIG 1 1.601 -0.669 9.955 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 1001 REMARK Name = DCSD001115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.085 0.423 1.543 0.00 0.00 +0.143 C ATOM 2 CL LIG 1 1.103 0.989 3.247 0.00 0.00 -0.107 Cl ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.251 -2.418 0.879 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.895 -1.522 -0.129 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.869 -0.602 0.086 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.200 -0.577 1.310 0.00 0.00 -0.004 A ATOM 7 C LIG 1 2.556 -1.473 2.318 0.00 0.00 -0.003 A ATOM 8 C LIG 1 3.582 -2.393 2.103 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 -0.322 -0.067 1.154 0.00 0.00 +0.269 C BRANCH 9 10 ATOM 10 O LIG 1 -0.694 -1.204 1.918 0.00 0.00 -0.209 OA ATOM 11 H LIG 1 -1.605 -1.427 1.665 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -0.414 -0.431 -0.318 0.00 0.00 +0.349 C ATOM 13 O LIG 1 -0.680 -1.549 -0.740 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.180 0.676 -1.082 0.00 0.00 -0.443 OA ATOM 15 C LIG 1 -0.260 0.477 -2.497 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1002 REMARK Name = DCSD001116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.144 0.278 -1.358 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.957 1.276 -1.305 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.173 -0.578 -0.854 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -2.188 -1.804 -0.818 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.822 -0.775 -3.103 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -6.542 -1.149 -1.789 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -5.322 -0.799 -1.210 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -5.051 -1.214 0.200 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -4.382 -0.076 -1.945 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -4.663 0.297 -3.260 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -3.676 1.071 -4.073 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -5.883 -0.052 -3.839 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.992 0.199 -0.309 0.00 0.00 +0.151 C ATOM 14 N LIG 1 -0.462 -0.628 0.771 0.00 0.00 -0.210 NA ATOM 15 H LIG 1 -0.248 -1.559 0.410 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.767 -0.053 1.323 0.00 0.00 +0.089 C ATOM 17 C LIG 1 1.841 0.110 0.249 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.329 0.935 -0.928 0.00 0.00 +0.003 C ATOM 19 C LIG 1 0.011 0.365 -1.446 0.00 0.00 +0.027 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 1003 REMARK Name = DCSD001117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.426 -3.060 1.553 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.414 -4.014 2.209 0.00 0.00 +0.002 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 1004 REMARK Name = DCSD001118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 0.581 1.616 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -2.332 0.196 2.473 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.809 -1.102 2.380 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -3.934 -1.718 3.141 0.00 0.00 +0.114 C ATOM 5 C LIG 1 -4.004 -3.130 2.568 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -4.806 -3.971 2.951 0.00 0.00 -0.274 OA ATOM 7 N LIG 1 -2.972 -3.245 1.608 0.00 0.00 -0.236 N ATOM 8 C LIG 1 -2.274 -2.024 1.476 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -1.277 -1.631 0.595 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.785 -0.323 0.679 0.00 0.00 +0.001 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.676 -4.430 0.885 0.00 0.00 +0.079 A ATOM 12 C LIG 1 -3.640 -5.001 0.055 0.00 0.00 +0.072 A ATOM 13 CL LIG 1 -5.212 -4.304 -0.127 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -3.348 -6.165 -0.656 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -2.091 -6.758 -0.538 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.126 -6.186 0.292 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -1.418 -5.023 1.003 0.00 0.00 +0.072 A ATOM 18 CL LIG 1 -0.190 -4.354 2.018 0.00 0.00 -0.081 Cl ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 1005 REMARK Name = DCSD001119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.144 0.278 -1.358 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.957 1.276 -1.305 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.173 -0.578 -0.854 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -2.188 -1.804 -0.818 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.822 -0.775 -3.103 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -6.542 -1.149 -1.789 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -5.322 -0.799 -1.210 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -5.051 -1.214 0.200 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -4.382 -0.076 -1.945 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -4.663 0.297 -3.260 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -3.676 1.071 -4.073 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -5.883 -0.052 -3.839 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.992 0.199 -0.309 0.00 0.00 +0.151 C ATOM 14 N LIG 1 -0.462 -0.628 0.771 0.00 0.00 -0.210 NA ATOM 15 H LIG 1 -0.248 -1.559 0.410 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.767 -0.053 1.323 0.00 0.00 +0.089 C ATOM 17 C LIG 1 1.841 0.110 0.249 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.329 0.935 -0.928 0.00 0.00 +0.003 C ATOM 19 C LIG 1 0.011 0.365 -1.446 0.00 0.00 +0.027 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 1006 REMARK Name = DCSD001120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.474 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 4.114 -3.926 -5.880 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.830 -4.044 -5.346 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.554 -3.603 -4.041 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.593 -3.034 -3.268 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.316 -2.592 -1.964 0.00 0.00 +0.139 A ATOM 7 C LIG 1 2.033 -2.711 -1.430 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.011 -3.271 -2.190 0.00 0.00 +0.003 A ATOM 9 C LIG 1 4.879 -2.922 -3.822 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.268 -3.714 -3.488 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.136 -3.366 -5.119 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 4.069 -0.702 -0.733 0.00 0.00 +0.661 C BRANCH 12 13 ATOM 13 C LIG 1 5.167 0.166 -1.300 0.00 0.00 +0.047 A ATOM 14 S LIG 1 4.772 1.404 -2.416 0.00 0.00 -0.087 S ATOM 15 C LIG 1 6.412 1.875 -2.558 0.00 0.00 +0.035 A ATOM 16 C LIG 1 7.241 1.104 -1.772 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.520 0.115 -1.044 0.00 0.00 +0.472 A ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.003 -0.696 0.805 0.00 0.00 -0.400 C BRANCH 18 19 ATOM 19 C LIG 1 3.686 0.663 1.426 0.00 0.00 -0.390 C BRANCH 19 20 ATOM 20 N LIG 1 2.401 1.143 0.977 0.00 0.00 -0.270 NA ATOM 21 C LIG 1 1.305 0.465 1.681 0.00 0.00 +0.090 C ATOM 22 C LIG 1 2.284 2.596 1.162 0.00 0.00 +0.090 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1007 REMARK Name = DCSD001121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.891 -3.147 0.426 0.00 0.00 +0.082 C BRANCH 8 9 ATOM 9 C LIG 1 5.995 -3.693 -0.396 0.00 0.00 +0.341 C ATOM 10 O LIG 1 6.232 -3.388 -1.554 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 6.680 -4.581 0.373 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 7.795 -5.214 -0.264 0.00 0.00 +0.209 C ATOM 13 C LIG 1 8.447 -6.167 0.715 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 14 ATOM 14 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 14 BRANCH 5 16 ATOM 16 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 17 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 1008 REMARK Name = DCSD001122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.883 -0.649 -0.055 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.902 -1.380 -1.396 0.00 0.00 -1.000 C ATOM 3 C LIG 1 -0.237 -2.401 -1.528 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.304 -3.360 -0.326 0.00 0.00 -0.500 C ATOM 5 C LIG 1 -0.282 -2.618 1.016 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.872 -1.622 1.119 0.00 0.00 +0.000 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.505 -1.725 -1.712 0.00 0.00 +0.000 NA ATOM 8 H LIG 1 -1.502 -0.871 -2.219 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -2.332 -2.234 -1.507 0.00 0.00 -0.500 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 0.762 -4.337 -0.384 0.00 0.00 +0.000 NA ATOM 11 H LIG 1 1.021 -4.785 0.463 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.042 -4.659 -1.280 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1009 REMARK Name = DCSD001123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.305 4.636 -0.893 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.024 3.322 -1.115 0.00 0.00 -0.202 NA ATOM 3 C LIG 1 0.831 2.672 -0.402 0.00 0.00 +0.209 C ATOM 4 C LIG 1 1.774 3.554 0.335 0.00 0.00 +0.177 C ATOM 5 N LIG 1 1.302 4.886 -0.099 0.00 0.00 -0.216 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 3.199 3.442 -0.071 0.00 0.00 +0.305 C ATOM 7 O LIG 1 3.533 3.013 -1.173 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 4.085 3.841 0.902 0.00 0.00 -0.082 N ATOM 9 H LIG 1 5.091 3.820 0.768 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.719 4.169 1.789 0.00 0.00 +0.000 HD ENDBRANCH 4 6 BRANCH 3 11 ATOM 11 N LIG 1 0.891 1.314 -0.298 0.00 0.00 -0.111 NA ATOM 12 N LIG 1 0.498 0.782 -1.354 0.00 0.00 -0.075 NA BRANCH 12 13 ATOM 13 N LIG 1 0.525 -0.587 -1.336 0.00 0.00 -0.211 N ATOM 14 C LIG 1 0.535 -1.232 -2.634 0.00 0.00 +0.136 C ATOM 15 C LIG 1 0.976 -1.345 -0.181 0.00 0.00 +0.136 C ENDBRANCH 12 13 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 1010 REMARK Name = DCSD001124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.562 -0.314 0.477 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -0.681 0.433 0.095 0.00 0.00 -0.206 N ATOM 3 N LIG 1 -0.773 0.382 -1.282 0.00 0.00 -0.042 NA ATOM 4 N LIG 1 0.236 -0.281 -1.689 0.00 0.00 -0.022 NA ATOM 5 C LIG 1 -1.631 1.093 0.950 0.00 0.00 +0.158 C ATOM 6 N LIG 1 1.105 -0.739 -0.612 0.00 0.00 -0.101 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.182 -0.575 2.060 0.00 0.00 -0.008 S ATOM 8 H LIG 1 2.270 -1.282 1.720 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1011 REMARK Name = DCSD001125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.000 0.000 0.000 0.00 0.00 +0.000 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1012 REMARK Name = DCSD001126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.234 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.234 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.037 -2.620 -1.389 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.264 -3.259 -2.058 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.151 -3.588 -3.272 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.263 -3.382 -1.289 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 2.558 -1.550 4.382 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 1013 REMARK Name = DCSD001127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.000 C ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.645 -2.296 -0.678 0.00 0.00 +0.000 C ATOM 6 O LIG 1 -1.937 -2.711 0.479 0.00 0.00 -0.500 OA ATOM 7 O LIG 1 -2.384 -1.791 -1.567 0.00 0.00 -0.500 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.003 -3.756 -1.684 0.00 0.00 +0.000 C ATOM 9 O LIG 1 -0.150 -3.768 -2.938 0.00 0.00 -0.500 OA ATOM 10 O LIG 1 0.289 -4.696 -0.893 0.00 0.00 -0.500 OA ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 1014 REMARK Name = DCSD001129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.014 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 3.861 -3.727 -0.442 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 5.039 -4.236 -1.192 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 5.197 -5.208 -1.161 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 5.460 -3.615 -1.830 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 3.763 -4.686 0.752 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 2.736 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 4.735 -4.620 1.560 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.305 N BRANCH 15 16 ATOM 16 C LIG 1 -0.759 -0.432 3.914 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 -1.264 -1.862 3.812 0.00 0.00 +0.116 C ATOM 18 CL LIG 1 -2.650 -1.982 2.701 0.00 0.00 -0.112 Cl ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -1.035 1.223 2.061 0.00 0.00 +0.108 C BRANCH 19 20 ATOM 20 C LIG 1 -0.154 2.451 1.909 0.00 0.00 +0.116 C ATOM 21 CL LIG 1 0.489 2.987 3.481 0.00 0.00 -0.112 Cl ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 5 15 TORSDOF 9 ENDMDL MODEL 1015 REMARK Name = DCSD001130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.016 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 -0.211 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.091 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.074 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.013 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.013 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.074 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 -0.081 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.142 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.369 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.245 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.245 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 1016 REMARK Name = DCSD001131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 +0.000 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.000 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 +0.000 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.000 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 +0.000 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.000 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.500 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.500 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 1017 REMARK Name = DCSD001132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 +0.000 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.000 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 +0.000 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.000 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 +0.000 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.000 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.500 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.500 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 1018 REMARK Name = DCSD001133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.000 0.000 0.000 0.00 0.00 +0.000 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1019 REMARK Name = DCSD001134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.474 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 4.114 -3.926 -5.880 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.830 -4.044 -5.346 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.554 -3.603 -4.041 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.593 -3.034 -3.268 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.316 -2.592 -1.964 0.00 0.00 +0.139 A ATOM 7 C LIG 1 2.033 -2.711 -1.430 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.011 -3.271 -2.190 0.00 0.00 +0.003 A ATOM 9 C LIG 1 4.879 -2.922 -3.822 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.268 -3.714 -3.488 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.136 -3.366 -5.119 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 4.069 -0.702 -0.733 0.00 0.00 +0.196 C BRANCH 12 13 ATOM 13 C LIG 1 5.167 0.166 -1.300 0.00 0.00 +0.047 A ATOM 14 S LIG 1 4.772 1.404 -2.416 0.00 0.00 -0.087 S ATOM 15 C LIG 1 6.412 1.875 -2.558 0.00 0.00 +0.035 A ATOM 16 C LIG 1 7.241 1.104 -1.772 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.520 0.115 -1.044 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.003 -0.696 0.805 0.00 0.00 +0.068 C BRANCH 18 19 ATOM 19 C LIG 1 3.686 0.663 1.426 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 N LIG 1 2.401 1.143 0.977 0.00 0.00 -0.216 NA ATOM 21 H LIG 1 1.668 0.478 1.240 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 2.082 2.444 1.563 0.00 0.00 +0.107 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1020 REMARK Name = DCSD001135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.063 -2.155 -2.008 0.00 0.00 -0.256 N ATOM 2 C LIG 1 -3.056 -3.233 -1.881 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -1.431 -1.588 -0.883 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -1.625 -1.911 0.291 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -1.369 -0.665 -5.915 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -2.411 -0.141 -5.150 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.645 -0.627 -3.864 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -3.769 -0.047 -3.068 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -1.837 -1.637 -3.342 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.794 -2.160 -4.106 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -0.560 -1.675 -5.393 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -0.386 -0.503 -1.165 0.00 0.00 +0.135 C ATOM 13 N LIG 1 0.704 -0.637 -0.173 0.00 0.00 -0.268 NA ATOM 14 C LIG 1 0.756 0.453 0.815 0.00 0.00 +0.058 C ATOM 15 C LIG 1 1.524 -0.051 2.000 0.00 0.00 +0.017 C ATOM 16 C LIG 1 -0.633 0.876 1.299 0.00 0.00 +0.016 C ATOM 17 C LIG 1 -1.515 1.368 0.156 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -1.016 0.897 -1.205 0.00 0.00 +0.025 C BRANCH 13 19 ATOM 19 C LIG 1 1.996 -0.815 -0.843 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 2.248 -2.265 -1.245 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 3.607 -2.461 -1.920 0.00 0.00 +0.001 C ATOM 22 C LIG 1 3.855 -3.923 -2.254 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 1021 REMARK Name = DCSD001136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.883 -0.649 -0.055 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.902 -1.380 -1.396 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.237 -2.401 -1.528 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -0.304 -3.360 -0.326 0.00 0.00 +0.109 C ATOM 5 C LIG 1 -0.282 -2.618 1.016 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.872 -1.622 1.119 0.00 0.00 +0.002 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.505 -1.725 -1.712 0.00 0.00 -0.131 NA ATOM 8 H LIG 1 -1.502 -0.871 -2.219 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -2.332 -2.234 -1.507 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 0.762 -4.337 -0.384 0.00 0.00 -0.131 NA ATOM 11 H LIG 1 1.021 -4.785 0.463 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.042 -4.659 -1.280 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1022 REMARK Name = DCSD001137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.137 -0.803 1.117 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.469 -2.003 0.819 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.937 -2.849 -0.189 0.00 0.00 -0.003 A ATOM 4 C LIG 1 4.075 -2.469 -0.875 0.00 0.00 +0.015 A ATOM 5 C LIG 1 4.808 -3.142 -1.990 0.00 0.00 -0.000 C ATOM 6 C LIG 1 5.918 -2.115 -2.188 0.00 0.00 +0.095 C ATOM 7 N LIG 1 5.872 -1.081 -1.402 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 4.743 -1.274 -0.584 0.00 0.00 +0.081 A ATOM 9 C LIG 1 4.285 -0.429 0.413 0.00 0.00 +0.019 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.245 -2.375 1.587 0.00 0.00 +0.052 C BRANCH 10 11 ATOM 11 C LIG 1 -0.021 -1.842 0.946 0.00 0.00 +0.147 C ATOM 12 N LIG 1 -0.472 -2.631 -0.156 0.00 0.00 -0.166 N ATOM 13 H LIG 1 0.136 -3.051 -0.852 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.846 -2.744 -0.147 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -2.337 -2.180 1.004 0.00 0.00 -0.432 OA ATOM 16 O LIG 1 -2.546 -3.246 -1.015 0.00 0.00 -0.225 OA ATOM 17 C LIG 1 -1.226 -1.872 1.864 0.00 0.00 +0.232 C ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 18 ATOM 18 C LIG 1 3.991 -3.310 -3.257 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 C LIG 1 4.760 -4.016 -4.370 0.00 0.00 +0.077 C BRANCH 19 20 ATOM 20 N LIG 1 3.982 -4.152 -5.570 0.00 0.00 -0.270 NA ATOM 21 C LIG 1 4.841 -4.347 -6.748 0.00 0.00 +0.090 C ATOM 22 C LIG 1 3.029 -5.269 -5.467 0.00 0.00 +0.090 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 5 ENDMDL MODEL 1023 REMARK Name = DCSD001138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.887 5.363 -0.346 0.00 0.00 +0.019 C ATOM 2 C LIG 1 -0.976 6.447 -0.857 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -3.154 5.863 0.267 0.00 0.00 +0.228 C ATOM 4 O LIG 1 -3.389 7.065 0.367 0.00 0.00 -0.284 OA ATOM 5 C LIG 1 -4.134 4.872 0.765 0.00 0.00 +0.214 C ATOM 6 C LIG 1 -3.895 3.563 0.676 0.00 0.00 +0.214 C ATOM 7 C LIG 1 -2.642 3.053 0.077 0.00 0.00 +0.228 C ATOM 8 O LIG 1 -2.446 1.843 -0.003 0.00 0.00 -0.284 OA ATOM 9 C LIG 1 -1.640 4.042 -0.424 0.00 0.00 +0.019 C ENDROOT BRANCH 5 10 ATOM 10 O LIG 1 -5.303 5.345 1.327 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 -6.331 5.506 0.379 0.00 0.00 +0.253 C ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 -4.812 2.640 1.141 0.00 0.00 -0.465 OA ATOM 13 C LIG 1 -4.602 2.303 2.491 0.00 0.00 +0.253 C ENDBRANCH 6 12 BRANCH 9 14 ATOM 14 C LIG 1 -0.395 3.431 -0.973 0.00 0.00 +0.029 C BRANCH 14 15 ATOM 15 C LIG 1 0.703 3.232 0.076 0.00 0.00 +0.005 C BRANCH 15 16 ATOM 16 C LIG 1 1.987 2.565 -0.434 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 3.116 2.422 0.591 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 4.337 1.673 0.051 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 5.443 1.588 1.107 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 6.697 0.858 0.618 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 7.773 0.707 1.696 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 9.012 0.002 1.146 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 10.105 -0.116 2.199 0.00 0.00 +0.182 C BRANCH 23 24 ATOM 24 O LIG 1 11.230 -0.765 1.623 0.00 0.00 -0.220 OA ATOM 25 H LIG 1 11.906 -0.823 2.317 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 9 14 TORSDOF 13 ENDMDL MODEL 1024 REMARK Name = DCSD001139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.568 2.164 3.012 0.00 0.00 +0.178 A ATOM 2 C LIG 1 1.931 1.993 2.768 0.00 0.00 +0.161 A ATOM 3 C LIG 1 2.758 3.107 2.622 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.223 4.391 2.719 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.860 4.562 2.962 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.033 3.448 3.109 0.00 0.00 +0.101 A ENDROOT BRANCH 2 7 ATOM 7 S LIG 1 2.629 0.394 2.641 0.00 0.00 +0.097 S ATOM 8 O LIG 1 3.846 0.486 1.849 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 1.577 -0.533 2.251 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 3.053 0.098 4.269 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 4.050 0.105 4.516 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.501 -0.593 4.792 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 C LIG 1 3.095 5.566 2.564 0.00 0.00 +0.388 C ATOM 14 O LIG 1 2.576 6.741 2.658 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 4.350 5.381 2.340 0.00 0.00 -0.241 OA ENDBRANCH 4 13 BRANCH 6 16 ATOM 16 N LIG 1 -1.323 3.634 3.352 0.00 0.00 -0.234 N ATOM 17 H LIG 1 -1.949 2.858 3.151 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 -1.886 4.851 3.869 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 -3.295 4.652 4.418 0.00 0.00 +0.023 C BRANCH 19 20 ATOM 20 C LIG 1 -3.909 5.952 4.945 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -5.333 5.736 5.430 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 22 ATOM 22 O LIG 1 -0.243 1.076 3.155 0.00 0.00 -0.451 OA BRANCH 22 26 ATOM 23 C LIG 1 -2.281 0.653 6.772 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.951 0.449 5.566 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -2.270 0.590 4.357 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -0.918 0.935 4.354 0.00 0.00 +0.145 A ATOM 27 C LIG 1 -0.248 1.139 5.561 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -0.930 0.998 6.770 0.00 0.00 +0.003 A ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9 ENDMDL MODEL 1025 REMARK Name = DCSD001140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.183 C ATOM 8 O LIG 1 5.176 -2.232 0.432 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 3.845 -2.832 -1.490 0.00 0.00 +0.119 C ATOM 10 BR LIG 1 4.987 -4.416 -1.617 0.00 0.00 -0.073 Br ATOM 11 C LIG 1 4.219 -1.856 -2.587 0.00 0.00 +0.021 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.232 C BRANCH 13 17 ATOM 14 C LIG 1 -4.306 2.339 4.392 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.223 3.117 3.984 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.250 2.573 3.146 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -2.360 1.251 2.716 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -3.444 0.472 3.124 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -4.417 1.017 3.962 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 1026 REMARK Name = DCSD001141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.846 -0.101 -1.769 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.499 -0.554 -1.207 0.00 0.00 +0.087 C ATOM 3 N LIG 1 2.566 -1.988 -0.898 0.00 0.00 -0.219 NA ATOM 4 H LIG 1 3.300 -2.150 -0.208 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.296 -2.486 -0.370 0.00 0.00 +0.089 C ATOM 6 C LIG 1 0.890 -1.744 0.901 0.00 0.00 +0.019 C ATOM 7 C LIG 1 0.837 -0.238 0.668 0.00 0.00 +0.003 C ATOM 8 C LIG 1 2.140 0.255 0.047 0.00 0.00 +0.018 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 4.915 -2.310 -5.307 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.900 -1.943 -4.389 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.553 -1.227 -3.243 0.00 0.00 -0.004 A ATOM 12 C LIG 1 4.222 -0.879 -3.015 0.00 0.00 -0.011 A ATOM 13 C LIG 1 3.237 -1.246 -3.932 0.00 0.00 -0.004 A ATOM 14 C LIG 1 3.584 -1.962 -5.078 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 3.929 1.403 -2.090 0.00 0.00 +0.370 C ATOM 16 O LIG 1 4.778 2.069 -1.435 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 3.131 1.795 -2.992 0.00 0.00 -0.245 OA ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1027 REMARK Name = DCSD001142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.008 -0.988 0.438 0.00 0.00 +0.030 A ATOM 2 S LIG 1 -0.374 -2.358 -0.524 0.00 0.00 -0.091 S ATOM 3 C LIG 1 -0.181 -3.399 0.804 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.387 -4.875 0.722 0.00 0.00 +0.203 C ATOM 5 C LIG 1 0.149 -5.552 1.999 0.00 0.00 +0.078 C ATOM 6 N LIG 1 -0.251 -4.802 3.208 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 0.386 -3.466 3.256 0.00 0.00 -0.034 C ATOM 8 C LIG 1 0.149 -2.736 1.968 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.253 -1.330 1.749 0.00 0.00 -0.016 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 1.230 2.040 -1.336 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.186 0.784 -0.731 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.007 0.317 -0.178 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -1.156 1.107 -0.232 0.00 0.00 +0.058 A ATOM 14 CL LIG 1 -2.662 0.580 0.436 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -1.111 2.363 -0.837 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.082 2.829 -1.389 0.00 0.00 +0.001 A ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 0.082 -5.558 4.415 0.00 0.00 +0.183 C BRANCH 17 18 ATOM 18 C LIG 1 -0.873 -6.697 4.686 0.00 0.00 +0.334 C ATOM 19 O LIG 1 -2.052 -6.654 4.352 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 -0.271 -7.738 5.325 0.00 0.00 -0.443 OA ATOM 21 C LIG 1 -1.113 -8.858 5.618 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 1028 REMARK Name = DCSD001143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.945 -3.563 -1.329 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 1.326 -4.877 -1.059 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 2.252 -5.141 -0.050 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 2.797 -4.091 0.689 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 2.415 -2.777 0.419 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 1.489 -2.513 -0.590 0.00 0.00 +0.000 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 0.760 -5.973 -1.829 0.00 0.00 +0.000 C ATOM 8 O UNK A 0 -0.357 -5.857 -2.364 0.00 0.00 +0.000 OA ATOM 9 N GLU A 1 1.536 -7.131 -1.952 0.00 0.00 +0.000 N ATOM 10 H GLU A 1 2.467 -7.150 -1.549 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 1.122 -8.294 -2.704 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C GLU A 1 1.639 -9.572 -2.018 0.00 0.00 +0.000 C ATOM 13 OXT GLU A 1 0.728 -10.327 -1.567 0.00 0.00 -0.500 OA ATOM 14 O GLU A 1 2.891 -9.721 -1.975 0.00 0.00 -0.500 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 1.553 -8.184 -4.173 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 CG GLU A 1 1.004 -9.303 -5.058 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 CD GLU A 1 -0.520 -9.461 -5.087 0.00 0.00 +0.000 C ATOM 18 OE2 GLU A 1 -1.157 -8.371 -5.021 0.00 0.00 -0.500 OA ATOM 19 OE1 GLU A 1 -0.959 -10.640 -5.186 0.00 0.00 -0.500 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 C UNK A 0 3.005 -1.640 1.218 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C UNK A 0 4.295 -1.070 0.601 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C UNK A 0 5.411 -2.033 0.551 0.00 0.00 +0.000 C ATOM 23 C UNK A 0 5.848 -2.883 -0.378 0.00 0.00 +0.000 C ATOM 24 C UNK A 0 5.407 -3.216 -1.734 0.00 0.00 +0.000 C ATOM 25 O UNK A 0 4.441 -2.674 -2.255 0.00 0.00 +0.000 OA ATOM 26 N UNK A 0 6.184 -4.183 -2.341 0.00 0.00 +0.000 NA ATOM 27 C UNK A 0 7.221 -4.758 -1.770 0.00 0.00 +0.000 C ATOM 28 N UNK A 0 7.671 -4.470 -0.485 0.00 0.00 +0.000 NA ATOM 29 C UNK A 0 7.009 -3.578 0.161 0.00 0.00 +0.000 C ATOM 30 N UNK A 0 7.266 -3.138 1.429 0.00 0.00 +0.000 NA ATOM 31 C UNK A 0 6.350 -2.251 1.654 0.00 0.00 +0.000 C BRANCH 27 32 ATOM 32 N UNK A 0 7.920 -5.711 -2.473 0.00 0.00 +0.000 N ATOM 33 H UNK A 0 7.615 -5.930 -3.390 0.00 0.00 +0.000 HD ATOM 34 H UNK A 0 8.699 -6.137 -2.032 0.00 0.00 +0.000 HD ENDBRANCH 27 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 10 ENDMDL MODEL 1029 REMARK Name = DCSD001145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 4.157 -2.385 2.891 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.001 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.276 C BRANCH 8 9 ATOM 9 C LIG 1 -1.079 -0.927 3.547 0.00 0.00 +0.399 C ATOM 10 O LIG 1 -1.046 -2.101 3.075 0.00 0.00 -0.242 OA ATOM 11 O LIG 1 -1.590 -0.515 4.627 0.00 0.00 -0.242 OA ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 O LIG 1 0.040 1.212 3.508 0.00 0.00 -0.206 OA ATOM 13 H LIG 1 0.667 0.834 4.140 0.00 0.00 +0.000 HD ENDBRANCH 8 12 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 1030 REMARK Name = DCSD001146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.456 -1.416 -2.573 0.00 0.00 +0.107 C ATOM 2 C LIG 1 -2.070 -1.399 -1.173 0.00 0.00 +0.022 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -0.238 -0.632 -2.572 0.00 0.00 -0.216 NA ATOM 4 H LIG 1 -0.370 0.208 -2.004 0.00 0.00 +0.000 HD BRANCH 3 5 ATOM 5 C LIG 1 0.135 -0.233 -3.925 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 1.107 0.945 -3.941 0.00 0.00 +0.045 C BRANCH 6 8 ATOM 7 C LIG 1 2.581 0.818 -5.976 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.477 1.383 -5.337 0.00 0.00 -0.021 A ATOM 9 C LIG 1 0.717 2.354 -5.988 0.00 0.00 -0.001 A ATOM 10 C LIG 1 1.060 2.760 -7.278 0.00 0.00 +0.042 A ATOM 11 C LIG 1 2.163 2.194 -7.917 0.00 0.00 +0.196 A ATOM 12 C LIG 1 2.924 1.223 -7.266 0.00 0.00 +0.042 A BRANCH 11 13 ATOM 13 O LIG 1 2.498 2.591 -9.175 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 1.879 3.268 -9.490 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 -1.164 -2.831 -3.115 0.00 0.00 +0.190 C BRANCH 15 16 ATOM 16 C LIG 1 -2.416 -3.672 -3.256 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -2.859 -4.449 -2.185 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -4.012 -5.223 -2.314 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -4.723 -5.220 -3.514 0.00 0.00 +0.196 A ATOM 20 C LIG 1 -4.280 -4.443 -4.585 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.127 -3.669 -4.456 0.00 0.00 +0.002 A BRANCH 19 22 ATOM 22 O LIG 1 -5.849 -5.974 -3.640 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 -6.026 -6.455 -2.816 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 15 16 BRANCH 15 24 ATOM 24 O LIG 1 -0.205 -3.498 -2.294 0.00 0.00 -0.217 OA ATOM 25 H LIG 1 0.566 -2.914 -2.243 0.00 0.00 +0.000 HD ENDBRANCH 15 24 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1031 REMARK Name = DCSD001147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.247 1.214 0.419 0.00 0.00 -0.106 N ATOM 2 H LIG 1 -2.401 1.709 -0.461 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.301 1.034 1.319 0.00 0.00 +0.283 C ATOM 4 O LIG 1 -3.148 0.440 2.389 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 1.064 -1.948 -1.721 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.719 -1.022 -0.908 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.948 -0.170 -0.138 0.00 0.00 -0.006 A ATOM 8 C LIG 1 1.399 0.886 0.820 0.00 0.00 +0.049 C ATOM 9 C LIG 1 0.072 1.643 1.098 0.00 0.00 +0.099 C ATOM 10 N LIG 1 -1.008 0.722 0.726 0.00 0.00 -0.219 N ATOM 11 C LIG 1 -0.052 2.060 2.556 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -0.451 -0.226 -0.152 0.00 0.00 +0.063 A ATOM 13 C LIG 1 -1.105 -1.148 -0.956 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -0.338 -2.010 -1.745 0.00 0.00 +0.001 A ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 C LIG 1 -4.593 1.618 0.927 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -4.899 1.791 -0.423 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -6.125 2.343 -0.794 0.00 0.00 +0.136 A ATOM 18 C LIG 1 -7.045 2.722 0.184 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -8.575 3.409 -0.222 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -6.737 2.549 1.534 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -5.511 1.997 1.905 0.00 0.00 +0.006 A BRANCH 17 22 ATOM 22 S LIG 1 -6.457 2.535 -2.504 0.00 0.00 +0.094 S ATOM 23 O LIG 1 -7.899 2.559 -2.689 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -5.645 1.575 -3.234 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 N LIG 1 -5.839 4.104 -2.774 0.00 0.00 +0.039 NA ATOM 26 H LIG 1 -6.511 4.863 -2.941 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -4.970 4.192 -3.315 0.00 0.00 +0.000 HD ENDBRANCH 22 25 ENDBRANCH 17 22 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 1032 REMARK Name = DCSD001148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.032 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 4.232 -2.330 -0.273 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.137 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.143 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.109 A ENDROOT BRANCH 4 8 ATOM 8 S LIG 1 4.149 -2.386 2.960 0.00 0.00 +0.094 S ATOM 9 O LIG 1 4.135 -1.776 4.280 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 5.370 -2.385 2.170 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 N LIG 1 3.570 -3.987 3.085 0.00 0.00 +0.039 NA ATOM 12 H LIG 1 3.216 -4.301 3.997 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.060 -4.719 2.556 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 4 8 BRANCH 6 14 ATOM 14 S LIG 1 -0.572 0.226 2.837 0.00 0.00 +0.095 S ATOM 15 O LIG 1 -0.653 -0.416 4.140 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -1.734 0.246 1.962 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -0.006 1.824 3.044 0.00 0.00 +0.039 NA ATOM 18 H LIG 1 0.282 2.114 3.986 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -0.458 2.569 2.500 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 6 14 BRANCH 7 20 ATOM 20 N LIG 1 -0.231 0.132 -0.191 0.00 0.00 -0.127 N ATOM 21 H LIG 1 -0.980 0.585 0.290 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -0.148 0.173 -1.185 0.00 0.00 +0.000 HD ENDBRANCH 7 20 TORSDOF 5 ENDMDL MODEL 1033 REMARK Name = DCSD001149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.052 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 CL LIG 1 -0.593 0.239 2.741 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.226 -0.095 0.00 0.00 +0.254 C ATOM 9 CL LIG 1 5.382 -2.991 0.785 0.00 0.00 -0.038 Cl ATOM 10 O LIG 1 4.066 -2.195 -1.343 0.00 0.00 -0.274 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 S LIG 1 1.800 -1.134 4.428 0.00 0.00 +0.094 S ATOM 12 O LIG 1 0.970 -0.045 4.918 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 3.178 -1.258 4.876 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 0.991 -2.612 4.700 0.00 0.00 +0.039 NA ATOM 15 H LIG 1 0.035 -2.575 5.075 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.543 -3.406 5.048 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 1034 REMARK Name = DCSD001150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.083 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.302 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 CL LIG 1 4.169 -2.392 2.897 0.00 0.00 -0.074 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.087 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.002 -2.205 -0.120 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.929 -3.408 -0.460 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.991 -1.488 -0.398 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 5 11 ATOM 11 S LIG 1 1.682 -1.071 4.425 0.00 0.00 +0.095 S ATOM 12 O LIG 1 2.754 -0.239 4.949 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 1.540 -2.446 4.875 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 0.196 -0.258 4.641 0.00 0.00 +0.039 NA ATOM 15 H LIG 1 0.221 0.700 5.012 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -0.610 -0.807 4.963 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 5 11 BRANCH 7 17 ATOM 17 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 18 O LIG 1 -0.224 0.168 -1.486 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 -1.272 0.685 0.446 0.00 0.00 -0.240 OA ENDBRANCH 7 17 TORSDOF 4 ENDMDL MODEL 1035 REMARK Name = DCSD001151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.083 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.302 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 CL LIG 1 4.169 -2.392 2.897 0.00 0.00 -0.074 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.087 A ENDROOT BRANCH 5 8 ATOM 8 S LIG 1 1.682 -1.071 4.425 0.00 0.00 +0.082 S ATOM 9 CL LIG 1 3.157 0.245 4.951 0.00 0.00 +0.060 Cl ATOM 10 O LIG 1 0.445 -0.437 4.832 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 2.094 -2.365 4.928 0.00 0.00 -0.153 OA ENDBRANCH 5 8 BRANCH 2 12 ATOM 12 N LIG 1 4.002 -2.205 -0.120 0.00 0.00 +0.082 N ATOM 13 O LIG 1 3.929 -3.408 -0.460 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 4.991 -1.488 -0.398 0.00 0.00 -0.576 OA ENDBRANCH 2 12 BRANCH 7 15 ATOM 15 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -0.224 0.168 -1.486 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -1.272 0.685 0.446 0.00 0.00 -0.240 OA ENDBRANCH 7 15 TORSDOF 3 ENDMDL MODEL 1036 REMARK Name = DCSD001152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.392 -3.212 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.007 0.097 -1.907 0.00 0.00 +0.172 A ATOM 3 C LIG 1 0.041 -0.393 -1.013 0.00 0.00 +0.172 A ATOM 4 C LIG 1 -0.870 -1.378 -1.411 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -0.798 -1.862 -2.707 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.663 -2.906 -3.336 0.00 0.00 +0.035 C ATOM 7 C LIG 1 -1.122 -3.028 -4.771 0.00 0.00 +0.074 C ATOM 8 C LIG 1 0.016 -2.040 -4.854 0.00 0.00 +0.173 C ATOM 9 O LIG 1 0.714 -1.824 -5.828 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 0.166 -1.365 -3.575 0.00 0.00 +0.034 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 1.889 1.056 -1.506 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.841 1.504 -2.469 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 3 13 ATOM 13 O LIG 1 -0.021 0.092 0.261 0.00 0.00 -0.468 OA ATOM 14 C LIG 1 0.759 -0.581 1.246 0.00 0.00 +0.253 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 1037 REMARK Name = DCSD001153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.138 -6.995 -4.829 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -4.374 -6.880 -5.465 0.00 0.00 +0.175 A ATOM 3 C LIG 1 -5.337 -6.003 -4.966 0.00 0.00 +0.211 A ATOM 4 C LIG 1 -5.063 -5.240 -3.831 0.00 0.00 +0.235 A ATOM 5 C LIG 1 -3.827 -5.354 -3.195 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -2.864 -6.232 -3.694 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -1.531 -6.375 -3.034 0.00 0.00 +0.031 C ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -4.628 -7.631 -6.573 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 -5.213 -8.916 -6.365 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 -6.545 -5.893 -5.589 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 -6.654 -4.913 -6.619 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 4 12 ATOM 12 O LIG 1 -6.010 -4.384 -3.349 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -5.677 -3.927 -2.562 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.539 -4.535 -1.980 0.00 0.00 +0.176 C ATOM 15 O LIG 1 -3.814 -4.989 -0.872 0.00 0.00 -0.291 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.911 -3.161 -2.158 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 -2.045 -2.761 -0.962 0.00 0.00 +0.008 C BRANCH 17 18 ATOM 18 C LIG 1 -1.394 -1.395 -1.178 0.00 0.00 +0.001 C BRANCH 18 19 ATOM 19 C LIG 1 -0.502 -1.010 0.003 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 0.175 0.342 -0.229 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 1.041 0.744 0.966 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 1.744 2.080 0.719 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 2.579 2.501 1.932 0.00 0.00 +0.035 C BRANCH 23 24 ATOM 24 C LIG 1 3.316 3.814 1.696 0.00 0.00 +0.182 C BRANCH 24 25 ATOM 25 O LIG 1 4.064 4.163 2.852 0.00 0.00 -0.220 OA ATOM 26 H LIG 1 4.513 5.001 2.653 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 14 ENDMDL MODEL 1038 REMARK Name = DCSD001154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.144 1.589 -2.042 0.00 0.00 -0.030 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 5.265 -0.642 -4.247 0.00 0.00 -0.243 A ATOM 3 C LIG 1 4.565 -0.138 -3.151 0.00 0.00 -0.244 A ATOM 4 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.016 A ATOM 5 C LIG 1 3.913 1.790 -4.452 0.00 0.00 +0.056 A ATOM 6 CL LIG 1 3.089 3.297 -4.617 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 4.613 1.287 -5.549 0.00 0.00 +0.409 A ATOM 8 C LIG 1 5.289 0.071 -5.446 0.00 0.00 -0.242 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 N LIG 1 4.050 1.870 -0.956 0.00 0.00 -0.116 NA ATOM 10 H LIG 1 4.959 2.246 -1.164 0.00 0.00 +0.295 HD ATOM 11 H LIG 1 3.693 1.881 -0.015 0.00 0.00 +0.295 HD ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 C LIG 1 2.019 0.649 -1.629 0.00 0.00 +0.339 C ATOM 13 O LIG 1 1.972 0.109 -0.528 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 1.121 0.456 -2.636 0.00 0.00 -0.443 OA ATOM 15 C LIG 1 0.052 -0.452 -2.350 0.00 0.00 +0.239 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 1039 REMARK Name = DCSD001155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.064 -1.948 -1.721 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.719 -1.022 -0.908 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.948 -0.170 -0.138 0.00 0.00 -0.006 A ATOM 4 C LIG 1 1.399 0.886 0.820 0.00 0.00 +0.049 C ATOM 5 C LIG 1 0.072 1.643 1.098 0.00 0.00 +0.097 C ATOM 6 N LIG 1 -1.008 0.722 0.726 0.00 0.00 -0.222 N ATOM 7 C LIG 1 -0.052 2.060 2.556 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.451 -0.226 -0.152 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.105 -1.148 -0.956 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -0.338 -2.010 -1.745 0.00 0.00 +0.001 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -2.247 1.214 0.419 0.00 0.00 -0.016 NA ATOM 12 H LIG 1 -2.249 1.655 -0.513 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.941 0.454 0.343 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 1040 REMARK Name = DCSD001156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.279 -2.112 -1.282 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.274 -1.314 -0.704 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.876 -0.174 -0.033 0.00 0.00 +0.124 A ATOM 4 N LIG 1 1.670 0.788 0.629 0.00 0.00 -0.127 NA ATOM 5 N LIG 1 0.880 1.674 1.110 0.00 0.00 -0.036 NA ATOM 6 N LIG 1 -0.445 1.306 0.770 0.00 0.00 -0.083 N ATOM 7 C LIG 1 -0.465 0.142 0.049 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -1.478 -0.608 -0.501 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -1.084 -1.762 -1.181 0.00 0.00 +0.002 A ENDROOT BRANCH 6 10 ATOM 10 O LIG 1 -1.527 2.031 1.127 0.00 0.00 -0.059 OA ATOM 11 H LIG 1 -1.109 2.763 1.615 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 1041 REMARK Name = DCSD001159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.038 C ATOM 2 C LIG 1 4.908 -3.124 0.890 0.00 0.00 +0.009 C ATOM 3 C LIG 1 3.695 -3.256 -1.263 0.00 0.00 +0.009 C ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 3.147 -0.725 1.644 0.00 0.00 -0.001 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 6 C LIG 1 1.616 -1.965 0.246 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.537 -1.393 0.919 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.763 -0.486 1.955 0.00 0.00 +0.145 A ATOM 9 C LIG 1 2.068 -0.152 2.318 0.00 0.00 +0.037 A BRANCH 8 10 ATOM 10 O LIG 1 -0.290 0.071 2.614 0.00 0.00 -0.454 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.247 1.434 2.858 0.00 0.00 +0.145 A ATOM 12 C LIG 1 -0.597 1.928 4.115 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -0.554 3.300 4.361 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -0.162 4.178 3.350 0.00 0.00 +0.089 A ATOM 15 C LIG 1 0.187 3.684 2.094 0.00 0.00 +0.021 A ATOM 16 C LIG 1 0.144 2.312 1.847 0.00 0.00 +0.039 A BRANCH 14 17 ATOM 17 N LIG 1 -0.119 5.566 3.599 0.00 0.00 -0.128 N ATOM 18 H LIG 1 -0.326 5.903 4.517 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 0.208 6.180 2.881 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 4.993 -1.165 -0.812 0.00 0.00 -0.019 A ATOM 21 C LIG 1 6.338 -1.059 -0.458 0.00 0.00 -0.001 A ATOM 22 C LIG 1 7.149 -0.107 -1.076 0.00 0.00 +0.037 A ATOM 23 C LIG 1 6.615 0.738 -2.049 0.00 0.00 +0.145 A ATOM 24 C LIG 1 5.270 0.631 -2.403 0.00 0.00 +0.037 A ATOM 25 C LIG 1 4.459 -0.320 -1.785 0.00 0.00 -0.001 A BRANCH 23 26 ATOM 26 O LIG 1 7.406 1.665 -2.654 0.00 0.00 -0.454 OA BRANCH 26 27 ATOM 27 C LIG 1 6.899 2.945 -2.803 0.00 0.00 +0.145 A ATOM 28 C LIG 1 7.043 3.616 -4.017 0.00 0.00 +0.039 A ATOM 29 C LIG 1 6.532 4.905 -4.167 0.00 0.00 +0.021 A ATOM 30 C LIG 1 5.877 5.524 -3.103 0.00 0.00 +0.089 A ATOM 31 C LIG 1 5.733 4.853 -1.888 0.00 0.00 +0.021 A ATOM 32 C LIG 1 6.244 3.564 -1.738 0.00 0.00 +0.039 A BRANCH 30 33 ATOM 33 N LIG 1 5.361 6.827 -3.254 0.00 0.00 -0.128 N ATOM 34 H LIG 1 5.429 7.279 -4.144 0.00 0.00 +0.000 HD ATOM 35 H LIG 1 4.852 7.242 -2.499 0.00 0.00 +0.000 HD ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1042 REMARK Name = DCSD001160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.098 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.939 -2.260 2.711 0.00 0.00 -0.127 N ATOM 8 H LIG 1 3.887 -2.318 3.706 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.673 -2.704 2.199 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.755 -1.100 4.090 0.00 0.00 -0.126 N ATOM 11 H LIG 1 2.525 -1.486 4.592 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.000 -0.644 4.556 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 C LIG 1 -0.390 0.129 2.640 0.00 0.00 +0.389 C ATOM 14 O LIG 1 -0.328 1.373 2.959 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -1.417 -0.604 2.893 0.00 0.00 -0.240 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1043 REMARK Name = DCSD001161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 -0.169 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 7 CL LIG 1 0.925 -2.281 4.951 0.00 0.00 -0.060 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.087 A ATOM 9 CL LIG 1 3.096 -0.175 3.724 0.00 0.00 -0.080 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1044 REMARK Name = DCSD001162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 4.327 3.100 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -1.614 3.663 2.182 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.052 3.071 1.051 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.325 3.142 0.838 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.139 3.806 1.755 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.578 4.398 2.886 0.00 0.00 -0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.365 6.895 5.297 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.799 6.269 4.187 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -1.381 4.941 4.273 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.530 4.239 5.469 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -2.096 4.865 6.580 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -2.514 6.194 6.494 0.00 0.00 -0.001 A BRANCH 10 13 ATOM 13 C LIG 1 -1.110 2.860 5.598 0.00 0.00 +0.044 A ATOM 14 N LIG 1 -1.702 1.968 6.434 0.00 0.00 -0.289 N ATOM 15 H LIG 1 -2.482 2.082 7.072 0.00 0.00 +0.000 HD ATOM 16 N LIG 1 -1.093 0.778 6.333 0.00 0.00 -0.218 NA ATOM 17 N LIG 1 -0.135 0.959 5.433 0.00 0.00 -0.218 NA ATOM 18 N LIG 1 -0.132 2.254 4.966 0.00 0.00 -0.289 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 0.928 2.506 -0.378 0.00 0.00 +0.137 C BRANCH 19 20 ATOM 20 N LIG 1 0.959 1.062 -0.193 0.00 0.00 -0.277 N ATOM 21 C LIG 1 1.509 0.321 0.707 0.00 0.00 +0.301 C ATOM 22 N LIG 1 1.361 -1.044 0.616 0.00 0.00 -0.194 NA ATOM 23 C LIG 1 0.659 -1.151 -0.431 0.00 0.00 +0.102 C ATOM 24 C LIG 1 0.234 -2.308 -0.959 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -0.569 -2.259 -2.173 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -0.874 -1.078 -2.748 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -0.407 0.179 -2.166 0.00 0.00 +0.097 C ATOM 28 C LIG 1 0.332 0.136 -1.048 0.00 0.00 +0.088 C BRANCH 27 29 ATOM 29 C LIG 1 -0.836 1.416 -2.931 0.00 0.00 +0.389 C ATOM 30 O LIG 1 -0.034 1.790 -3.832 0.00 0.00 -0.240 OA ATOM 31 O LIG 1 -1.938 1.912 -2.569 0.00 0.00 -0.240 OA ENDBRANCH 27 29 BRANCH 21 32 ATOM 32 O LIG 1 2.211 0.867 1.712 0.00 0.00 -0.448 OA BRANCH 32 33 ATOM 33 C LIG 1 2.755 -0.081 2.622 0.00 0.00 +0.209 C ATOM 34 C LIG 1 3.519 0.654 3.702 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 7 ENDMDL MODEL 1045 REMARK Name = DCSD001164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.131 0.242 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 7 CL LIG 1 0.972 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.032 A ENDROOT TORSDOF 0 ENDMDL MODEL 1046 REMARK Name = DCSD001165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.083 A ATOM 7 CL LIG 1 -0.169 0.223 -0.573 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.094 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.358 0.885 1.082 0.00 0.00 +0.389 C ATOM 10 O LIG 1 2.216 2.137 1.339 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 3.312 0.429 0.349 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 1047 REMARK Name = DCSD001167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.161 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.868 -1.712 0.879 0.00 0.00 +0.405 C ATOM 8 OXT LIG 1 -2.111 -1.200 -0.276 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -2.662 -2.551 1.447 0.00 0.00 -0.239 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 C LIG 1 0.988 -2.118 4.741 0.00 0.00 +0.405 C ATOM 11 OXT LIG 1 2.064 -1.793 5.368 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 0.128 -2.947 5.221 0.00 0.00 -0.239 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1048 REMARK Name = DCSD001168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.176 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.069 A ATOM 6 BR LIG 1 3.240 -0.126 3.802 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.978 -2.094 4.690 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.339 -2.772 5.044 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.833 -1.881 5.157 0.00 0.00 +0.000 HD ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 1049 REMARK Name = DCSD001169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.073 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.223 -0.296 3.273 0.00 0.00 +0.090 C ATOM 3 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.270 NA ATOM 4 C LIG 1 -0.535 -0.736 1.696 0.00 0.00 +0.090 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 3.059 -1.222 0.912 0.00 0.00 +0.035 C BRANCH 5 6 ATOM 6 C LIG 1 3.912 -2.328 0.295 0.00 0.00 +0.096 C ATOM 7 CL LIG 1 4.133 -3.701 1.404 0.00 0.00 -0.114 Cl ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 1050 REMARK Name = DCSD001170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.455 -1.128 -0.029 0.00 0.00 +0.084 C ATOM 2 N LIG 1 -0.987 0.260 -0.195 0.00 0.00 -0.230 N ATOM 3 N LIG 1 -0.073 1.204 0.118 0.00 0.00 -0.161 NA ATOM 4 C LIG 1 1.057 0.527 0.521 0.00 0.00 +0.174 C ATOM 5 C LIG 1 0.922 -0.807 0.484 0.00 0.00 +0.044 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -1.855 -3.117 0.536 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.259 -1.922 0.939 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.416 -1.471 2.249 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.170 -2.214 3.157 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -2.766 -3.409 2.755 0.00 0.00 -0.022 A ATOM 11 C LIG 1 -3.574 -4.204 3.724 0.00 0.00 +0.031 C ATOM 12 C LIG 1 -2.609 -3.861 1.444 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 C LIG 1 -2.282 0.583 -0.566 0.00 0.00 +0.083 A ATOM 14 C LIG 1 -2.861 1.769 -0.115 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.165 2.095 -0.488 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -4.890 1.234 -1.312 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -4.311 0.047 -1.762 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.007 -0.278 -1.389 0.00 0.00 +0.021 A BRANCH 16 19 ATOM 19 S LIG 1 -6.522 1.641 -1.780 0.00 0.00 +0.093 S ATOM 20 O LIG 1 -6.832 0.952 -3.025 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -6.677 3.087 -1.696 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 N LIG 1 -7.415 0.917 -0.516 0.00 0.00 +0.039 NA ATOM 23 H LIG 1 -7.962 0.075 -0.733 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 -7.858 1.533 0.176 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 16 19 ENDBRANCH 2 13 BRANCH 4 25 ATOM 25 C LIG 1 2.256 1.286 0.963 0.00 0.00 +0.437 C ATOM 26 F LIG 1 3.333 1.009 0.192 0.00 0.00 -0.164 F ATOM 27 F LIG 1 2.587 0.990 2.240 0.00 0.00 -0.164 F ATOM 28 F LIG 1 2.046 2.621 0.899 0.00 0.00 -0.164 F ENDBRANCH 4 25 TORSDOF 5 ENDMDL MODEL 1051 REMARK Name = DCSD001171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.125 0.074 2.265 0.00 0.00 +0.237 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.009 0.160 1.340 0.00 0.00 -0.137 N ATOM 3 C LIG 1 0.164 0.791 1.538 0.00 0.00 +0.301 C ATOM 4 N LIG 1 1.027 0.738 0.572 0.00 0.00 -0.067 NA ATOM 5 C LIG 1 0.367 -0.056 -0.490 0.00 0.00 +0.264 C ATOM 6 C LIG 1 0.252 0.765 -1.779 0.00 0.00 +0.061 C ATOM 7 C LIG 1 1.257 0.133 -2.736 0.00 0.00 +0.005 C ATOM 8 C LIG 1 1.247 -1.334 -2.345 0.00 0.00 +0.005 C ATOM 9 C LIG 1 1.207 -1.294 -0.823 0.00 0.00 +0.061 C ATOM 10 C LIG 1 -0.984 -0.412 0.097 0.00 0.00 +0.358 C ATOM 11 O LIG 1 -1.844 -1.080 -0.457 0.00 0.00 -0.242 OA BRANCH 3 12 ATOM 12 C LIG 1 0.441 1.514 2.817 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 1.799 2.204 2.770 0.00 0.00 +0.013 C BRANCH 13 14 ATOM 14 C LIG 1 2.095 3.008 4.039 0.00 0.00 +0.001 C ATOM 15 C LIG 1 3.425 3.738 3.936 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 3 12 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 C LIG 1 -1.740 -3.260 4.939 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.118 -3.470 3.613 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.243 -2.386 2.744 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.991 -1.093 3.201 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -1.613 -0.883 4.527 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.488 -1.967 5.396 0.00 0.00 -0.000 A BRANCH 16 23 ATOM 22 C LIG 1 -0.403 -5.067 5.990 0.00 0.00 +0.068 A ATOM 23 C LIG 1 -1.611 -4.384 5.840 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -2.731 -4.781 6.571 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.644 -5.860 7.450 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.437 -6.543 7.599 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -0.317 -6.146 6.869 0.00 0.00 +0.010 A BRANCH 22 28 ATOM 28 C LIG 1 0.769 -4.690 5.257 0.00 0.00 +0.100 C ATOM 29 N LIG 1 1.719 -4.385 4.664 0.00 0.00 -0.191 NA ENDBRANCH 22 28 ENDBRANCH 16 23 ENDBRANCH 1 19 TORSDOF 7 ENDMDL MODEL 1052 REMARK Name = DCSD001172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.748 6.892 0.828 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -2.331 6.129 -0.317 0.00 0.00 +0.225 C ATOM 3 C LIG 1 -2.481 4.638 0.029 0.00 0.00 +0.222 C ATOM 4 O LIG 1 -1.198 3.972 0.045 0.00 0.00 -0.334 OA ATOM 5 C LIG 1 -1.270 2.761 -0.733 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.514 2.955 -2.044 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -2.754 2.503 -0.965 0.00 0.00 +0.035 C ATOM 8 O LIG 1 -3.168 4.511 1.284 0.00 0.00 -0.308 OA ATOM 9 C LIG 1 -2.527 5.120 2.425 0.00 0.00 +0.208 C ATOM 10 O LIG 1 -1.506 4.279 2.991 0.00 0.00 -0.333 OA ATOM 11 C LIG 1 -1.974 3.021 3.485 0.00 0.00 +0.125 C ATOM 12 C LIG 1 -3.006 3.209 4.612 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.547 1.886 5.168 0.00 0.00 +0.003 C ATOM 14 C LIG 1 -4.150 4.089 4.091 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -3.627 5.403 3.489 0.00 0.00 +0.056 C ATOM 16 C LIG 1 -4.807 6.217 2.941 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -3.319 3.904 -1.021 0.00 0.00 +0.062 C ATOM 18 C LIG 1 -1.830 6.418 2.076 0.00 0.00 +0.027 C ENDROOT BRANCH 5 19 ATOM 19 C LIG 1 -0.608 1.648 0.067 0.00 0.00 +0.140 C ATOM 20 O LIG 1 -0.802 0.424 -0.645 0.00 0.00 -0.354 OA ATOM 21 C LIG 1 -0.301 -0.721 0.063 0.00 0.00 +0.143 C ATOM 22 C LIG 1 -0.714 -1.942 -0.755 0.00 0.00 +0.035 C ATOM 23 C LIG 1 1.224 -0.596 0.279 0.00 0.00 +0.151 C ATOM 24 C LIG 1 1.550 0.742 0.965 0.00 0.00 +0.035 C ATOM 25 C LIG 1 0.885 1.914 0.246 0.00 0.00 +0.035 C BRANCH 23 26 ATOM 26 O LIG 1 1.868 -0.615 -1.000 0.00 0.00 -0.223 OA ATOM 27 H LIG 1 1.508 0.136 -1.494 0.00 0.00 +0.000 HD ENDBRANCH 23 26 BRANCH 23 28 ATOM 28 C LIG 1 1.788 -1.756 1.104 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.269 -1.656 1.248 0.00 0.00 +0.003 C ENDBRANCH 23 28 ENDBRANCH 5 19 BRANCH 2 30 ATOM 30 O LIG 1 -3.589 6.710 -0.642 0.00 0.00 -0.213 OA ATOM 31 H LIG 1 -3.414 7.634 -0.883 0.00 0.00 +0.000 HD ENDBRANCH 2 30 BRANCH 11 32 ATOM 32 C LIG 1 -0.752 2.220 3.923 0.00 0.00 +0.085 C BRANCH 32 33 ATOM 33 C LIG 1 -0.987 0.703 3.890 0.00 0.00 +0.010 C ATOM 34 C LIG 1 0.227 -0.103 4.328 0.00 0.00 +0.001 C ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -0.336 2.620 5.341 0.00 0.00 +0.155 C ATOM 36 O LIG 1 -0.751 2.009 6.327 0.00 0.00 -0.296 OA BRANCH 35 37 ATOM 37 C LIG 1 0.618 3.814 5.470 0.00 0.00 +0.088 C ATOM 38 C LIG 1 0.281 4.564 6.756 0.00 0.00 +0.010 C BRANCH 37 39 ATOM 39 C LIG 1 2.092 3.355 5.369 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 O LIG 1 2.485 2.724 6.593 0.00 0.00 -0.223 OA ATOM 41 H LIG 1 1.893 1.967 6.708 0.00 0.00 +0.000 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 3.109 4.479 5.041 0.00 0.00 +0.058 C ATOM 43 C LIG 1 2.575 5.484 4.019 0.00 0.00 +0.005 C BRANCH 42 44 ATOM 44 C LIG 1 4.424 3.881 4.519 0.00 0.00 +0.117 C ATOM 45 O LIG 1 5.301 4.986 4.261 0.00 0.00 -0.358 OA ATOM 46 C LIG 1 6.534 4.585 3.659 0.00 0.00 +0.126 C ATOM 47 C LIG 1 7.303 3.669 4.609 0.00 0.00 +0.030 C ATOM 48 C LIG 1 6.452 2.464 4.993 0.00 0.00 +0.005 C ATOM 49 C LIG 1 5.080 2.909 5.522 0.00 0.00 +0.027 C ATOM 50 C LIG 1 5.227 3.507 6.920 0.00 0.00 +0.003 C BRANCH 46 51 ATOM 51 C LIG 1 7.331 5.845 3.348 0.00 0.00 +0.130 C BRANCH 51 52 ATOM 52 C LIG 1 6.422 6.682 2.426 0.00 0.00 +0.367 C ATOM 53 O LIG 1 6.044 7.798 2.879 0.00 0.00 -0.246 OA ATOM 54 O LIG 1 6.170 6.143 1.309 0.00 0.00 -0.246 OA ENDBRANCH 51 52 BRANCH 51 55 ATOM 55 C LIG 1 8.694 5.494 2.741 0.00 0.00 +0.014 C ATOM 56 C LIG 1 9.526 6.729 2.424 0.00 0.00 +0.001 C ENDBRANCH 51 55 ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 11 32 TORSDOF 15 ENDMDL MODEL 1053 REMARK Name = DCSD001173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.170 2.355 0.084 0.00 0.00 +0.055 C ATOM 2 N LIG 1 -0.784 1.591 0.853 0.00 0.00 -0.328 N ATOM 3 C LIG 1 -1.722 2.229 1.776 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.599 0.365 0.582 0.00 0.00 +0.060 C ATOM 5 C LIG 1 0.468 0.205 -0.420 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.777 -1.018 -0.906 0.00 0.00 +0.035 C ATOM 7 C LIG 1 0.082 -2.182 -0.318 0.00 0.00 +0.199 C ATOM 8 C LIG 1 -0.876 -2.032 0.624 0.00 0.00 +0.075 C ATOM 9 BR LIG 1 -1.778 -3.476 1.399 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 -1.245 -0.699 1.085 0.00 0.00 +0.027 C ATOM 11 C LIG 1 0.943 1.551 -0.683 0.00 0.00 +0.089 C ENDROOT BRANCH 7 12 ATOM 12 O LIG 1 0.492 -3.416 -0.783 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.011 -4.112 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 11 14 ATOM 14 C LIG 1 2.065 1.978 -1.501 0.00 0.00 +0.342 C ATOM 15 O LIG 1 3.229 1.646 -1.299 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 1.609 2.786 -2.497 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 2.603 3.292 -3.394 0.00 0.00 +0.209 C ATOM 18 C LIG 1 1.931 4.164 -4.433 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 14 BRANCH 1 19 ATOM 19 C LIG 1 0.261 3.841 0.230 0.00 0.00 +0.106 C BRANCH 19 20 ATOM 20 S LIG 1 -0.793 4.640 -0.998 0.00 0.00 -0.107 S BRANCH 20 24 ATOM 21 C LIG 1 -0.032 9.019 0.014 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.902 8.684 -1.024 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -1.135 7.344 -1.333 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -0.498 6.339 -0.605 0.00 0.00 +0.026 A ATOM 25 C LIG 1 0.371 6.674 0.433 0.00 0.00 +0.006 A ATOM 26 C LIG 1 0.604 8.014 0.743 0.00 0.00 +0.001 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 6 27 ATOM 27 C LIG 1 1.746 -1.290 -2.021 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 N LIG 1 1.019 -1.948 -3.066 0.00 0.00 -0.266 NA ATOM 29 C LIG 1 0.205 -0.995 -3.840 0.00 0.00 +0.090 C ATOM 30 C LIG 1 1.920 -2.672 -3.979 0.00 0.00 +0.090 C ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 9 ENDMDL MODEL 1054 REMARK Name = DCSD001174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -1.524 -1.806 -1.560 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.792 -0.448 -1.569 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.522 -1.243 -1.714 0.00 0.00 +0.005 C ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.126 -2.176 1.102 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.048 -2.593 0.475 0.00 0.00 -0.021 A ATOM 7 C LIG 1 -1.075 -3.164 1.226 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.929 -3.317 2.604 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.245 -2.900 3.232 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 0.425 -3.088 4.933 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.272 -2.329 2.481 0.00 0.00 +0.011 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 0.110 -3.760 -1.709 0.00 0.00 +0.061 C BRANCH 12 13 ATOM 13 N LIG 1 -0.841 -4.750 -1.249 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -2.133 -4.593 -1.926 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -0.329 -6.109 -1.460 0.00 0.00 +0.090 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 1.541 -4.208 -1.375 0.00 0.00 +0.016 C BRANCH 16 17 ATOM 17 C LIG 1 2.650 -3.215 -1.783 0.00 0.00 +0.001 C ATOM 18 C LIG 1 4.043 -3.692 -1.373 0.00 0.00 +0.000 C ATOM 19 C LIG 1 2.607 -2.989 -3.297 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 1055 REMARK Name = DCSD001176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.426 -3.761 -0.709 0.00 0.00 +0.266 C ATOM 2 O LIG 1 2.436 -3.910 0.510 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.745 -2.576 -1.362 0.00 0.00 -0.202 N ATOM 4 H LIG 1 2.774 -2.553 -2.380 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.945 -7.281 -1.984 0.00 0.00 +0.021 A ATOM 6 C LIG 1 1.413 -6.984 -3.228 0.00 0.00 +0.099 A ATOM 7 N LIG 1 1.200 -5.728 -3.680 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 1.539 -4.723 -2.841 0.00 0.00 +0.103 A ATOM 9 C LIG 1 2.077 -4.914 -1.579 0.00 0.00 +0.074 A ATOM 10 C LIG 1 2.281 -6.221 -1.149 0.00 0.00 +0.008 A ENDBRANCH 1 9 BRANCH 3 11 ATOM 11 C LIG 1 3.127 -1.381 -0.661 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 C LIG 1 1.929 -0.500 -0.316 0.00 0.00 +0.035 C BRANCH 12 13 ATOM 13 C LIG 1 1.158 -0.004 -1.539 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 -0.033 0.919 -1.263 0.00 0.00 +0.365 C ATOM 15 O LIG 1 -0.218 1.249 -0.060 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 -0.702 1.227 -2.292 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 5 ENDMDL MODEL 1056 REMARK Name = DCSD001177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.174 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.112 A ATOM 6 BR LIG 1 1.026 -2.314 5.126 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.902 -0.234 3.612 0.00 0.00 +0.033 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.071 0.129 -0.299 0.00 0.00 +0.083 N ATOM 10 O LIG 1 -1.130 -0.215 -0.880 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 0.733 0.944 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 1057 REMARK Name = DCSD001179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 6 BR LIG 1 1.071 -2.286 5.123 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.085 0.156 -0.362 0.00 0.00 +0.420 C ATOM 9 F LIG 1 -1.259 0.854 -0.377 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -0.207 -0.780 -1.351 0.00 0.00 -0.166 F ATOM 11 F LIG 1 0.862 1.030 -0.820 0.00 0.00 -0.166 F ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1058 REMARK Name = DCSD001180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 0.608 -0.060 0.00 0.00 +0.080 A ATOM 2 I LIG 1 3.246 -1.107 0.079 0.00 0.00 -0.038 I ATOM 3 C LIG 1 2.630 1.890 -0.167 0.00 0.00 +0.160 A ATOM 4 O LIG 1 1.585 2.755 -0.234 0.00 0.00 -0.358 OA ATOM 5 N LIG 1 0.394 2.041 -0.170 0.00 0.00 -0.081 NA ATOM 6 C LIG 1 3.968 2.495 -0.225 0.00 0.00 +0.076 C ATOM 7 C LIG 1 0.763 0.761 -0.066 0.00 0.00 +0.106 A ATOM 8 C LIG 1 -0.277 -0.279 0.026 0.00 0.00 +0.056 C ENDROOT TORSDOF 0 ENDMDL MODEL 1059 REMARK Name = DCSD001181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.046 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.215 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.141 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 6 BR LIG 1 1.071 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -0.057 0.105 -0.244 0.00 0.00 -0.285 OA ATOM 9 H LIG 1 0.645 0.717 -0.524 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1060 REMARK Name = DCSD001183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.175 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 0.944 -2.268 4.953 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.013 A ATOM 8 C LIG 1 2.898 -0.243 3.624 0.00 0.00 +0.034 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.070 0.128 -0.300 0.00 0.00 +0.083 N ATOM 10 O LIG 1 -1.130 -0.215 -0.880 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 0.734 0.943 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 1061 REMARK Name = DCSD001184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.034 A ATOM 3 I LIG 1 2.723 1.276 0.804 0.00 0.00 -0.042 I ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 6 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT TORSDOF 0 ENDMDL MODEL 1062 REMARK Name = DCSD001186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.793 0.141 -1.444 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -1.439 -0.744 -0.378 0.00 0.00 +0.090 C ATOM 3 N LIG 1 -0.494 -1.367 0.553 0.00 0.00 -0.216 NA ATOM 4 H LIG 1 -1.002 -2.084 1.072 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.029 -0.397 1.516 0.00 0.00 +0.107 C ATOM 6 C LIG 1 1.270 0.361 1.037 0.00 0.00 +0.107 C ATOM 7 N LIG 1 1.337 0.737 -0.372 0.00 0.00 -0.216 NA ATOM 8 H LIG 1 2.088 1.413 -0.510 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.091 1.267 -0.911 0.00 0.00 +0.090 C ENDROOT TORSDOF 0 ENDMDL MODEL 1063 REMARK Name = DCSD001187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -2.067 0.388 0.00 0.00 +0.063 A ATOM 2 N LIG 1 0.357 -2.535 -0.909 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 0.167 -3.837 -0.886 0.00 0.00 +0.200 A ATOM 4 S LIG 1 -0.017 -4.561 0.663 0.00 0.00 -0.053 S ATOM 5 C LIG 1 0.571 -0.626 0.694 0.00 0.00 +0.048 C ATOM 6 C LIG 1 0.166 -0.296 2.142 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.681 -1.355 3.141 0.00 0.00 +0.097 C ATOM 8 C LIG 1 0.115 -2.759 2.833 0.00 0.00 +0.053 C ATOM 9 C LIG 1 0.174 -3.024 1.367 0.00 0.00 +0.025 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.110 -4.622 -1.996 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -0.087 -5.627 -1.935 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.167 -4.225 -2.939 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 N LIG 1 0.370 -0.968 4.496 0.00 0.00 -0.133 NA ATOM 14 H LIG 1 0.351 -1.682 5.188 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.391 0.001 4.717 0.00 0.00 +0.000 HD ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 1064 REMARK Name = DCSD001188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.093 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 5 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.293 0.847 1.078 0.00 0.00 -0.128 N ATOM 9 H LIG 1 3.147 1.055 1.556 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.113 1.202 0.160 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1065 REMARK Name = DCSD001190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 0.103 0.770 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.022 -1.314 1.246 0.00 0.00 +0.047 C ATOM 3 C LIG 1 0.280 -2.294 0.102 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -0.460 -1.932 -1.115 0.00 0.00 -0.213 NA ATOM 5 H LIG 1 -0.345 -2.671 -1.809 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.006 -0.656 -1.681 0.00 0.00 +0.117 C ATOM 7 C LIG 1 0.055 1.239 1.551 0.00 0.00 +0.116 A ATOM 8 S LIG 1 0.070 2.667 0.609 0.00 0.00 -0.052 S ATOM 9 C LIG 1 0.036 1.774 -0.851 0.00 0.00 +0.117 A ATOM 10 C LIG 1 0.011 0.413 -0.632 0.00 0.00 +0.016 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 0.042 2.406 -2.054 0.00 0.00 -0.121 N ATOM 12 H LIG 1 0.109 3.428 -2.127 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.074 1.885 -2.937 0.00 0.00 +0.000 HD ENDBRANCH 9 11 BRANCH 7 14 ATOM 14 N LIG 1 0.066 1.296 2.907 0.00 0.00 -0.121 N ATOM 15 H LIG 1 0.041 2.190 3.411 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.005 0.449 3.485 0.00 0.00 +0.000 HD ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 1066 REMARK Name = DCSD001192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.035 A ATOM 3 I LIG 1 2.722 1.278 0.807 0.00 0.00 -0.042 I ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.056 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.223 A ATOM 6 F LIG 1 0.974 -2.058 4.624 0.00 0.00 -0.183 F ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT TORSDOF 0 ENDMDL MODEL 1067 REMARK Name = DCSD001194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.229 A ATOM 5 F LIG 1 0.964 -2.064 4.624 0.00 0.00 -0.183 F ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.126 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.012 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.873 -0.268 3.637 0.00 0.00 +0.392 C ATOM 9 O LIG 1 3.081 -0.804 4.790 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.698 0.568 3.107 0.00 0.00 -0.240 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1068 REMARK Name = DCSD001198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.168 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 0.968 -2.075 4.649 0.00 0.00 -0.265 OA ATOM 9 H LIG 1 1.805 -1.744 5.003 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1069 REMARK Name = DCSD001199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.217 -0.951 -0.392 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.577 -1.602 -0.719 0.00 0.00 +0.116 C BRANCH 2 3 ATOM 3 C LIG 1 -2.189 -1.252 -2.081 0.00 0.00 +0.365 C ATOM 4 O LIG 1 -1.502 -0.501 -2.826 0.00 0.00 -0.246 OA ATOM 5 O LIG 1 -3.317 -1.783 -2.298 0.00 0.00 -0.246 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.550 -1.794 0.650 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -0.188 -2.003 1.891 0.00 0.00 -0.131 NA ATOM 8 H LIG 1 0.013 -2.821 2.426 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.710 -1.238 2.263 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.422 0.526 0.029 0.00 0.00 +0.002 C BRANCH 10 11 ATOM 11 C LIG 1 0.851 1.295 0.438 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.477 2.715 0.876 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.881 1.361 -0.691 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1070 REMARK Name = DCSD001200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.095 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.226 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.293 0.848 1.078 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.147 1.055 1.556 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.112 1.203 0.161 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 O LIG 1 0.968 -2.077 4.648 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 -0.010 -2.987 5.137 0.00 0.00 +0.254 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1071 REMARK Name = DCSD001203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.062 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.225 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.058 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.078 0.142 -0.331 0.00 0.00 +0.236 C ATOM 8 O LIG 1 -1.097 -0.142 -0.969 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 0.968 -2.076 4.649 0.00 0.00 -0.456 OA ATOM 10 C LIG 1 -0.010 -2.986 5.138 0.00 0.00 +0.254 C ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1072 REMARK Name = DCSD001204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.230 0.407 0.910 0.00 0.00 +0.022 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.734 0.086 0.969 0.00 0.00 +0.115 C BRANCH 2 3 ATOM 3 C LIG 1 2.620 0.945 0.062 0.00 0.00 +0.365 C ATOM 4 O LIG 1 3.263 0.310 -0.820 0.00 0.00 -0.246 OA ATOM 5 O LIG 1 2.615 2.181 0.323 0.00 0.00 -0.246 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -0.390 0.200 -0.493 0.00 0.00 +0.001 C BRANCH 6 7 ATOM 7 C LIG 1 -0.252 -1.215 -1.092 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.864 -1.241 -2.496 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.916 -2.284 -0.222 0.00 0.00 +0.000 C ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.045 1.840 1.407 0.00 0.00 +0.115 C BRANCH 10 11 ATOM 11 C LIG 1 -1.455 2.120 1.944 0.00 0.00 +0.365 C ATOM 12 O LIG 1 -2.283 1.171 1.869 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -1.609 3.283 2.418 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1073 REMARK Name = DCSD001207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.332 -1.246 2.163 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.918 -1.331 2.161 0.00 0.00 +0.188 A ATOM 4 C LIG 1 -0.953 -2.341 3.123 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.177 -2.804 3.604 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.367 -2.256 3.125 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.345 1.608 1.070 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -1.391 -0.180 -0.657 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.538 0.743 0.278 0.00 0.00 +0.004 C ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 C LIG 1 0.310 -2.940 3.649 0.00 0.00 +0.022 C ATOM 12 C LIG 1 1.224 -3.623 2.579 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.205 -1.860 4.331 0.00 0.00 +0.004 C ATOM 14 C LIG 1 0.012 -4.044 4.709 0.00 0.00 +0.004 C ENDBRANCH 4 11 BRANCH 3 15 ATOM 15 O LIG 1 0.280 -0.879 1.690 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 0.137 -0.182 1.032 0.00 0.00 +0.000 HD ENDBRANCH 3 15 BRANCH 6 17 ATOM 17 C LIG 1 -4.644 -2.739 3.627 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -4.741 -3.629 4.476 0.00 0.00 -0.283 OA ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 1074 REMARK Name = DCSD001208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.081 A ATOM 3 BR LIG 1 3.219 -0.163 3.841 0.00 0.00 -0.045 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.229 A ATOM 5 F LIG 1 0.957 -2.068 4.624 0.00 0.00 -0.183 F ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 9 BR LIG 1 -0.167 0.307 -0.719 0.00 0.00 -0.047 Br ENDROOT TORSDOF 0 ENDMDL MODEL 1075 REMARK Name = DCSD001209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.057 A ATOM 5 BR LIG 1 3.201 -0.211 3.904 0.00 0.00 -0.047 Br ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.057 A ATOM 8 BR LIG 1 -0.225 0.281 -0.725 0.00 0.00 -0.047 Br ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 2.328 0.879 1.057 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.885 0.678 -0.021 0.00 0.00 -0.283 OA ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 1076 REMARK Name = DCSD001210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -0.268 -0.617 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.752 0.462 -1.718 0.00 0.00 +0.089 C BRANCH 2 3 ATOM 3 C LIG 1 0.671 1.980 -1.741 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -0.027 2.656 -0.992 0.00 0.00 -0.272 OA ATOM 5 N LIG 1 1.485 2.525 -2.713 0.00 0.00 -0.088 N ATOM 6 H LIG 1 1.536 3.530 -2.848 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.041 1.913 -3.301 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.496 0.087 0.787 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 1.956 -0.325 1.072 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.431 0.114 2.458 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.096 -1.845 0.938 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.569 -0.054 -0.730 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 C LIG 1 -2.157 -0.444 -2.089 0.00 0.00 +0.365 C ATOM 14 O LIG 1 -2.702 0.494 -2.736 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -2.008 -1.659 -2.403 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1077 REMARK Name = DCSD001211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.029 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 6 F LIG 1 1.759 -1.099 4.014 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.023 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.301 0.172 -0.210 0.00 0.00 +0.276 C BRANCH 9 10 ATOM 10 C LIG 1 -1.631 -0.515 0.129 0.00 0.00 +0.399 C ATOM 11 O LIG 1 -1.532 -1.748 0.395 0.00 0.00 -0.242 OA ATOM 12 O LIG 1 -2.659 0.218 0.112 0.00 0.00 -0.242 OA ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 O LIG 1 -0.408 1.567 0.095 0.00 0.00 -0.206 OA ATOM 14 H LIG 1 -0.584 1.623 1.045 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 8 9 TORSDOF 3 ENDMDL MODEL 1078 REMARK Name = DCSD001212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -0.268 -0.617 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.752 0.462 -1.718 0.00 0.00 +0.089 C BRANCH 2 3 ATOM 3 C LIG 1 0.671 1.980 -1.741 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -0.027 2.656 -0.992 0.00 0.00 -0.272 OA ATOM 5 N LIG 1 1.485 2.525 -2.713 0.00 0.00 -0.088 N ATOM 6 H LIG 1 1.536 3.530 -2.848 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.041 1.913 -3.301 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.496 0.087 0.787 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 1.956 -0.325 1.072 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.431 0.114 2.458 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.096 -1.845 0.938 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.569 -0.054 -0.730 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 C LIG 1 -2.157 -0.444 -2.089 0.00 0.00 +0.365 C ATOM 14 O LIG 1 -2.702 0.494 -2.736 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -2.008 -1.659 -2.403 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1079 REMARK Name = DCSD001213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.217 -0.951 -0.392 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.577 -1.602 -0.719 0.00 0.00 +0.116 C BRANCH 2 3 ATOM 3 C LIG 1 -2.189 -1.252 -2.081 0.00 0.00 +0.365 C ATOM 4 O LIG 1 -1.502 -0.501 -2.826 0.00 0.00 -0.246 OA ATOM 5 O LIG 1 -3.317 -1.783 -2.298 0.00 0.00 -0.246 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.550 -1.794 0.650 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -0.188 -2.003 1.891 0.00 0.00 -0.131 NA ATOM 8 H LIG 1 0.013 -2.821 2.426 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.710 -1.238 2.263 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.422 0.526 0.029 0.00 0.00 +0.002 C BRANCH 10 11 ATOM 11 C LIG 1 0.851 1.295 0.438 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.477 2.715 0.876 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.881 1.361 -0.691 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1080 REMARK Name = DCSD001214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 3.214 -0.173 3.851 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.117 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.109 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.068 0.124 -0.288 0.00 0.00 -0.126 N ATOM 9 H LIG 1 -0.935 -0.110 -0.736 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.545 0.811 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 1081 REMARK Name = DCSD001215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.938 -1.426 1.318 0.00 0.00 +0.133 A ATOM 2 N LIG 1 0.491 -0.872 0.162 0.00 0.00 -0.272 N ATOM 3 H LIG 1 0.001 0.000 0.000 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 0.790 -1.672 -0.871 0.00 0.00 -0.217 NA ATOM 5 N LIG 1 1.418 -2.709 -0.330 0.00 0.00 -0.217 NA ATOM 6 N LIG 1 1.517 -2.570 1.036 0.00 0.00 -0.272 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.743 -0.788 2.489 0.00 0.00 -0.155 N ATOM 8 H LIG 1 0.220 0.099 2.552 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.025 -1.198 3.393 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1082 REMARK Name = DCSD001216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.144 A ATOM 5 CL LIG 1 0.917 -2.286 4.950 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ATOM 7 BR LIG 1 3.243 -0.125 3.796 0.00 0.00 -0.046 Br ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT TORSDOF 0 ENDMDL MODEL 1083 REMARK Name = DCSD001223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.694 1.009 -1.050 0.00 0.00 +0.023 C ATOM 2 C LIG 1 0.923 0.528 0.171 0.00 0.00 +0.124 C ATOM 3 N LIG 1 1.918 0.727 1.068 0.00 0.00 -0.127 NA ATOM 4 N LIG 1 1.678 0.029 2.102 0.00 0.00 -0.042 NA ATOM 5 N LIG 1 0.449 -0.718 1.960 0.00 0.00 -0.127 NA ATOM 6 C LIG 1 0.006 -0.402 0.782 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -1.242 -0.887 0.110 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.370 -0.264 -1.254 0.00 0.00 +0.081 C ATOM 9 C LIG 1 -0.487 0.600 -1.782 0.00 0.00 +0.008 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.570 -0.623 -2.106 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -3.691 -0.337 -1.599 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -2.297 -1.161 -3.215 0.00 0.00 -0.241 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 1084 REMARK Name = DCSD001224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.161 N ATOM 2 H LIG 1 4.822 -2.414 0.510 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.110 -2.535 -1.438 0.00 0.00 +0.348 C ATOM 4 O LIG 1 3.229 -2.356 -2.273 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 5.371 -3.096 -1.696 0.00 0.00 -0.161 N ATOM 6 H LIG 1 6.000 -3.183 -0.902 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.882 -3.559 -2.932 0.00 0.00 +0.076 A ATOM 8 C LIG 1 7.170 -4.091 -2.999 0.00 0.00 +0.029 A ATOM 9 C LIG 1 7.673 -4.547 -4.218 0.00 0.00 +0.070 A ATOM 10 CL LIG 1 9.274 -5.197 -4.237 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 6.888 -4.472 -5.369 0.00 0.00 +0.068 A ATOM 12 CL LIG 1 7.453 -5.023 -6.907 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 5.600 -3.940 -5.301 0.00 0.00 +0.014 A ATOM 14 C LIG 1 5.097 -3.484 -4.083 0.00 0.00 +0.018 A ENDBRANCH 5 7 BRANCH 1 16 ATOM 15 C LIG 1 3.008 -1.378 1.977 0.00 0.00 +0.018 A ATOM 16 C LIG 1 2.921 -1.630 0.608 0.00 0.00 +0.075 A ATOM 17 C LIG 1 1.756 -1.308 -0.088 0.00 0.00 +0.018 A ATOM 18 C LIG 1 0.678 -0.735 0.586 0.00 0.00 +0.013 A ATOM 19 C LIG 1 0.764 -0.483 1.955 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -0.567 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.930 -0.805 2.651 0.00 0.00 +0.013 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 1085 REMARK Name = DCSD001225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 0.524 0.046 0.00 0.00 +0.093 C ATOM 2 C LIG 1 -0.413 -0.525 -0.046 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.118 1.959 0.190 0.00 0.00 +0.388 C ATOM 4 O LIG 1 0.200 2.783 -0.713 0.00 0.00 -0.240 OA ATOM 5 O LIG 1 -0.827 2.143 1.223 0.00 0.00 -0.240 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 C LIG 1 -1.940 -0.353 -0.011 0.00 0.00 +0.388 C ATOM 7 O LIG 1 -2.504 -0.964 0.944 0.00 0.00 -0.240 OA ATOM 8 O LIG 1 -2.459 0.360 -0.914 0.00 0.00 -0.240 OA ENDBRANCH 2 6 TORSDOF 2 ENDMDL MODEL 1086 REMARK Name = DCSD001227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.048 A ATOM 3 C LIG 1 4.062 -2.236 -0.144 0.00 0.00 +0.037 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.286 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 7 BR LIG 1 -0.697 0.294 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 3.922 -2.256 2.757 0.00 0.00 +0.081 N ATOM 10 O LIG 1 4.899 -1.553 3.109 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 3.834 -3.472 3.047 0.00 0.00 -0.576 OA ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 1087 REMARK Name = DCSD001228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.983 2.052 -0.454 0.00 0.00 +0.103 C ATOM 2 C LIG 1 0.286 2.779 0.692 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.090 4.259 0.368 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -0.649 4.441 -0.954 0.00 0.00 +0.103 C ATOM 5 C LIG 1 0.047 3.713 -2.100 0.00 0.00 +0.012 C ATOM 6 C LIG 1 0.243 2.233 -1.776 0.00 0.00 +0.012 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.983 0.571 -0.126 0.00 0.00 +0.364 C ATOM 8 O LIG 1 2.130 0.050 -0.029 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 -0.158 0.049 0.009 0.00 0.00 -0.246 OA ENDBRANCH 1 7 BRANCH 4 10 ATOM 10 C LIG 1 -0.649 5.920 -1.288 0.00 0.00 +0.364 C ATOM 11 O LIG 1 -1.795 6.441 -1.385 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 0.492 6.441 -1.426 0.00 0.00 -0.246 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1088 REMARK Name = DCSD001231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.050 -0.580 -0.076 0.00 0.00 +0.061 C ATOM 2 C LIG 1 3.374 -0.595 0.620 0.00 0.00 +0.237 C ATOM 3 C LIG 1 3.248 -0.088 2.062 0.00 0.00 +0.256 C ATOM 4 C LIG 1 2.259 1.089 2.137 0.00 0.00 +0.253 C ATOM 5 O LIG 1 0.961 0.752 1.613 0.00 0.00 -0.469 OA ATOM 6 C LIG 1 0.982 0.031 0.450 0.00 0.00 +0.172 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 4.258 0.242 -0.118 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 5.573 -0.130 -0.111 0.00 0.00 +0.318 C ATOM 9 O LIG 1 6.044 -1.102 0.465 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 6.380 0.837 -0.923 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 O LIG 1 2.784 -1.149 2.897 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 3.756 -1.924 3.460 0.00 0.00 +0.318 C ATOM 13 O LIG 1 4.964 -1.790 3.314 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 3.126 -2.989 4.305 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 4 15 ATOM 15 C LIG 1 2.052 1.574 3.568 0.00 0.00 +0.256 C BRANCH 15 16 ATOM 16 O LIG 1 3.302 1.988 4.089 0.00 0.00 -0.444 OA BRANCH 16 17 ATOM 17 C LIG 1 3.291 2.457 5.377 0.00 0.00 +0.318 C ATOM 18 O LIG 1 2.307 2.544 6.099 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 4.675 2.855 5.792 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 7 ENDMDL MODEL 1089 REMARK Name = DCSD001232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.144 A ATOM 4 F LIG 1 1.770 -1.104 4.016 0.00 0.00 -0.204 F ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.070 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 4.026 -2.218 -0.082 0.00 0.00 +0.101 C ATOM 9 N LIG 1 4.923 -2.695 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 5 10 ATOM 10 C LIG 1 -0.363 0.115 2.654 0.00 0.00 +0.236 C ATOM 11 O LIG 1 -1.307 0.655 2.071 0.00 0.00 -0.283 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1090 REMARK Name = DCSD001233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.306 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.135 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.074 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.452 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.007 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.781 -1.113 4.098 0.00 0.00 +0.082 N ATOM 11 O LIG 1 1.242 -2.087 4.673 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 2.303 -0.166 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.340 0.105 2.613 0.00 0.00 -0.229 N ATOM 14 H LIG 1 -0.338 0.073 3.614 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.419 0.724 1.911 0.00 0.00 +0.148 C BRANCH 15 16 ATOM 16 C LIG 1 -2.417 1.286 2.907 0.00 0.00 +0.205 C BRANCH 16 17 ATOM 17 O LIG 1 -2.948 0.228 3.693 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 -3.579 0.628 4.313 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 1091 REMARK Name = DCSD001234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.056 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.301 -2.250 0.506 0.00 0.00 +0.001 A ATOM 9 C LIG 1 6.379 -2.824 -0.168 0.00 0.00 +0.015 A ATOM 10 C LIG 1 6.197 -3.372 -1.437 0.00 0.00 +0.056 A ATOM 11 C LIG 1 4.936 -3.348 -2.033 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.857 -2.774 -1.360 0.00 0.00 +0.001 A BRANCH 10 13 ATOM 13 N LIG 1 7.288 -3.952 -2.118 0.00 0.00 -0.266 N BRANCH 13 14 ATOM 14 C LIG 1 8.388 -4.584 -1.388 0.00 0.00 +0.055 A ATOM 15 C LIG 1 8.136 -5.667 -0.546 0.00 0.00 +0.011 A ATOM 16 C LIG 1 9.184 -6.269 0.150 0.00 0.00 -0.021 A ATOM 17 C LIG 1 8.915 -7.427 1.049 0.00 0.00 +0.031 C ATOM 18 C LIG 1 10.485 -5.788 0.004 0.00 0.00 -0.004 A ATOM 19 C LIG 1 10.738 -4.705 -0.838 0.00 0.00 +0.001 A ATOM 20 C LIG 1 9.689 -4.103 -1.534 0.00 0.00 +0.015 A ENDBRANCH 13 14 BRANCH 13 21 ATOM 21 C LIG 1 7.360 -3.944 -3.580 0.00 0.00 +0.056 A ATOM 22 C LIG 1 7.417 -5.149 -4.281 0.00 0.00 +0.015 A ATOM 23 C LIG 1 7.485 -5.142 -5.675 0.00 0.00 +0.001 A ATOM 24 C LIG 1 7.497 -3.931 -6.366 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.439 -2.727 -5.665 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.371 -2.733 -4.272 0.00 0.00 +0.015 A ENDBRANCH 13 21 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.266 N BRANCH 27 28 ATOM 28 C LIG 1 -0.165 0.680 3.969 0.00 0.00 +0.055 A ATOM 29 C LIG 1 0.722 1.739 4.162 0.00 0.00 +0.011 A ATOM 30 C LIG 1 0.876 2.296 5.432 0.00 0.00 -0.021 A ATOM 31 C LIG 1 1.823 3.429 5.640 0.00 0.00 +0.031 C ATOM 32 C LIG 1 0.144 1.793 6.508 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -0.742 0.734 6.314 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -0.897 0.177 5.044 0.00 0.00 +0.015 A ENDBRANCH 27 28 BRANCH 27 38 ATOM 35 C LIG 1 -4.204 0.212 0.891 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.558 1.400 1.236 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -2.287 1.361 1.808 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -1.661 0.135 2.036 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -2.307 -1.052 1.691 0.00 0.00 +0.015 A ATOM 40 C LIG 1 -3.579 -1.013 1.118 0.00 0.00 +0.001 A ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 7 ENDMDL MODEL 1092 REMARK Name = DCSD001235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.284 -0.179 5.039 0.00 0.00 +0.087 A ATOM 2 C LIG 1 1.438 1.194 4.848 0.00 0.00 +0.104 A ATOM 3 C LIG 1 0.962 2.090 5.806 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.332 1.612 6.955 0.00 0.00 +0.002 A ATOM 5 C LIG 1 0.178 0.239 7.146 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.654 -0.656 6.189 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.074 1.700 3.692 0.00 0.00 -0.127 N ATOM 8 H LIG 1 2.372 1.061 2.984 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.128 2.688 3.561 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.211 N ATOM 11 H LIG 1 2.570 -0.776 3.570 0.00 0.00 +0.000 HD BRANCH 10 15 ATOM 12 C LIG 1 0.464 -4.930 2.946 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.457 -3.996 3.421 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.027 -2.724 3.800 0.00 0.00 +0.017 A ATOM 15 C LIG 1 1.323 -2.386 3.703 0.00 0.00 +0.070 A ATOM 16 C LIG 1 2.243 -3.321 3.227 0.00 0.00 +0.017 A ATOM 17 C LIG 1 1.813 -4.593 2.848 0.00 0.00 +0.001 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1093 REMARK Name = DCSD001237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.205 -1.521 -0.755 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -2.244 -1.837 -1.554 0.00 0.00 +0.183 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -0.783 -0.228 -0.604 0.00 0.00 -0.115 N ATOM 4 H LIG 1 -1.264 0.487 -1.100 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.011 -0.050 -0.003 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 N LIG 1 -2.993 -0.966 -2.293 0.00 0.00 -0.115 N ATOM 7 H LIG 1 -2.771 0.004 -2.256 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -3.738 -1.330 -2.846 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 1 9 ATOM 9 C LIG 1 -0.475 -2.501 -0.018 0.00 0.00 +0.121 C ATOM 10 N LIG 1 0.121 -3.295 0.583 0.00 0.00 -0.189 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 C LIG 1 -2.683 -3.187 -1.713 0.00 0.00 +0.121 C ATOM 12 N LIG 1 -3.043 -4.283 -1.844 0.00 0.00 -0.189 NA ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 1094 REMARK Name = DCSD001238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.448 -0.443 -0.036 0.00 0.00 +0.070 A ATOM 2 N LIG 1 5.573 0.121 -0.481 0.00 0.00 -0.283 NA ATOM 3 N LIG 1 6.396 -0.933 -0.388 0.00 0.00 -0.217 N ATOM 4 H LIG 1 7.373 -0.876 -0.653 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 5.850 -2.067 0.072 0.00 0.00 -0.217 NA ATOM 6 N LIG 1 4.581 -1.757 0.304 0.00 0.00 -0.283 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.926 0.445 0.092 0.00 0.00 -0.136 S BRANCH 7 8 ATOM 8 C LIG 1 1.852 -0.868 0.734 0.00 0.00 +0.055 C ATOM 9 C LIG 1 0.441 -0.350 0.940 0.00 0.00 +0.012 C ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 2 ENDMDL MODEL 1095 REMARK Name = DCSD001239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.024 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.119 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.222 A ATOM 6 F LIG 1 0.973 -2.058 4.624 0.00 0.00 -0.183 F ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.051 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 9 H LIG 1 -0.933 -0.110 -0.737 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.547 0.810 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1096 REMARK Name = DCSD001240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.137 -3.913 3.872 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.561 -2.261 3.551 0.00 0.00 +0.000 C ATOM 3 N LIG 1 3.904 -3.468 3.229 0.00 0.00 +0.000 NA BRANCH 2 6 ATOM 4 C LIG 1 0.411 -1.800 1.605 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.571 -2.358 2.143 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.359 -1.617 3.023 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.987 -0.317 3.366 0.00 0.00 +0.000 A ATOM 8 O LIG 1 2.696 0.384 4.174 0.00 0.00 -1.000 OA ATOM 9 C LIG 1 0.827 0.241 2.829 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.039 -0.500 1.948 0.00 0.00 +0.000 A ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 5.479 -5.315 3.400 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 N LIG 1 4.398 -6.232 3.767 0.00 0.00 +0.000 NA ATOM 13 C LIG 1 4.639 -7.451 3.429 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 3.686 -8.540 3.702 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.932 -9.866 3.344 0.00 0.00 +0.000 A ATOM 16 O LIG 1 5.019 -10.202 2.751 0.00 0.00 -1.000 OA ATOM 17 C LIG 1 2.987 -10.852 3.630 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.798 -10.513 4.274 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.552 -9.187 4.632 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.496 -8.201 4.346 0.00 0.00 +0.000 A ENDBRANCH 13 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1097 REMARK Name = DCSD001241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.060 A ATOM 3 BR LIG 1 -0.167 0.307 -0.719 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.208 A ATOM 7 CL LIG 1 0.934 -2.274 4.954 0.00 0.00 -0.055 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.319 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.840 -0.262 3.590 0.00 0.00 +0.083 N ATOM 10 O LIG 1 3.880 -0.938 3.403 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.816 0.722 4.367 0.00 0.00 -0.576 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 1098 REMARK Name = DCSD001242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.070 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.301 -2.250 0.506 0.00 0.00 +0.001 A ATOM 9 C LIG 1 6.379 -2.824 -0.168 0.00 0.00 +0.017 A ATOM 10 C LIG 1 6.197 -3.372 -1.437 0.00 0.00 +0.070 A ATOM 11 C LIG 1 4.936 -3.348 -2.033 0.00 0.00 +0.017 A ATOM 12 C LIG 1 3.857 -2.774 -1.360 0.00 0.00 +0.001 A BRANCH 10 13 ATOM 13 N LIG 1 7.288 -3.952 -2.118 0.00 0.00 -0.212 N ATOM 14 H LIG 1 7.985 -4.356 -1.500 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 7.600 -4.079 -3.485 0.00 0.00 +0.070 A ATOM 16 C LIG 1 7.160 -3.116 -4.393 0.00 0.00 +0.017 A ATOM 17 C LIG 1 7.469 -3.242 -5.748 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.219 -4.330 -6.194 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.659 -5.293 -5.286 0.00 0.00 +0.001 A ATOM 20 C LIG 1 8.350 -5.167 -3.931 0.00 0.00 +0.017 A ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.212 N ATOM 22 H LIG 1 -0.085 0.465 3.551 0.00 0.00 +0.000 HD BRANCH 21 26 ATOM 23 C LIG 1 -4.371 0.591 1.626 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.655 -0.496 1.125 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.311 -0.661 1.460 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -1.684 0.262 2.297 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -2.400 1.349 2.798 0.00 0.00 +0.017 A ATOM 28 C LIG 1 -3.744 1.513 2.463 0.00 0.00 +0.001 A ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 5 ENDMDL MODEL 1099 REMARK Name = DCSD001243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.053 A ATOM 3 BR LIG 1 -0.168 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.218 A ATOM 7 F LIG 1 0.964 -2.063 4.625 0.00 0.00 -0.184 F ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.025 A ATOM 9 C LIG 1 2.887 -0.263 3.647 0.00 0.00 +0.035 C ENDROOT TORSDOF 0 ENDMDL MODEL 1100 REMARK Name = DCSD001244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.088 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.054 A ATOM 6 BR LIG 1 3.214 -0.174 3.852 0.00 0.00 -0.047 Br ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.072 0.131 -0.308 0.00 0.00 +0.102 C ATOM 9 N LIG 1 -0.315 0.579 -1.351 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1101 REMARK Name = DCSD001245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.244 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.110 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 6 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 0.988 -2.117 4.742 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 2.063 -1.792 5.369 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 0.128 -2.946 5.221 0.00 0.00 -0.239 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1102 REMARK Name = DCSD001246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 -7.505 2.797 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.027 -6.430 2.660 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.416 -5.297 1.942 0.00 0.00 +0.105 A ATOM 4 N LIG 1 0.571 -4.197 1.778 0.00 0.00 -0.206 N ATOM 5 H LIG 1 -0.353 -4.210 2.186 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.992 -3.079 1.054 0.00 0.00 +0.105 A ATOM 7 C LIG 1 2.280 -3.087 0.495 0.00 0.00 +0.160 A ATOM 8 O LIG 1 3.140 -4.161 0.640 0.00 0.00 -0.451 OA ATOM 9 C LIG 1 2.745 -1.994 -0.236 0.00 0.00 +0.039 A ATOM 10 C LIG 1 1.921 -0.884 -0.412 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.638 -0.868 0.140 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.173 -1.962 0.872 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.695 -5.253 1.363 0.00 0.00 +0.160 A ATOM 14 C LIG 1 3.574 -6.328 1.499 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.176 -7.454 2.218 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 1103 REMARK Name = DCSD001247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 4 BR LIG 1 1.073 -2.287 5.122 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.161 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.870 -1.709 0.880 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 -2.113 -1.195 -0.274 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 -2.664 -2.548 1.448 0.00 0.00 -0.239 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1104 REMARK Name = DCSD001248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 6 BR LIG 1 1.073 -2.289 5.122 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.081 0.149 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.746 0.986 -0.872 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.170 -0.206 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1105 REMARK Name = DCSD001249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.098 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.233 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.084 0.156 -0.362 0.00 0.00 +0.210 C BRANCH 8 9 ATOM 9 O LIG 1 -0.520 1.503 -0.211 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.711 1.835 -1.102 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 1106 REMARK Name = DCSD001250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.233 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 5 CL LIG 1 -0.132 0.243 -0.567 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.030 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.930 -2.126 4.694 0.00 0.00 +0.120 C ATOM 9 N LIG 1 1.093 -2.622 5.730 0.00 0.00 -0.189 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1107 REMARK Name = DCSD001251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.012 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.222 A ATOM 6 F LIG 1 0.972 -2.059 4.624 0.00 0.00 -0.183 F ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.050 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.747 0.984 -0.873 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.169 -0.207 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1108 REMARK Name = DCSD001252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.062 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.078 0.142 -0.331 0.00 0.00 +0.236 C ATOM 8 O LIG 1 -1.097 -0.142 -0.969 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 0.968 -2.076 4.649 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 1.805 -1.744 5.003 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1109 REMARK Name = DCSD001253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.016 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 1.771 -1.109 4.149 0.00 0.00 +0.391 C ATOM 11 O LIG 1 0.771 -0.575 4.758 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.747 -1.667 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.298 0.082 2.595 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.310 0.666 1.778 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1110 REMARK Name = DCSD001254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.670 0.524 -1.147 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.989 1.950 -0.700 0.00 0.00 +0.088 C BRANCH 2 3 ATOM 3 C LIG 1 -2.062 2.629 -1.535 0.00 0.00 +0.259 C ATOM 4 O LIG 1 -2.608 2.090 -2.495 0.00 0.00 -0.272 OA ATOM 5 N LIG 1 -2.311 3.916 -1.089 0.00 0.00 -0.092 N ATOM 6 H LIG 1 -1.815 4.287 -0.285 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 N LIG 1 -3.244 4.686 -1.752 0.00 0.00 +0.007 NA ATOM 8 H LIG 1 -3.967 4.052 -2.087 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.690 5.278 -1.052 0.00 0.00 +0.000 HD ENDBRANCH 5 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 0.409 -0.131 -0.281 0.00 0.00 +0.010 C BRANCH 10 11 ATOM 11 C LIG 1 0.735 -1.540 -0.773 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 1.839 -2.197 0.036 0.00 0.00 +0.259 C ATOM 13 O LIG 1 2.400 -1.646 0.980 0.00 0.00 -0.272 OA ATOM 14 N LIG 1 2.116 -3.472 -0.430 0.00 0.00 -0.092 N ATOM 15 H LIG 1 1.625 -3.887 -1.215 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 N LIG 1 3.097 -4.215 0.193 0.00 0.00 +0.007 NA ATOM 17 H LIG 1 3.077 -3.963 1.181 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 2.805 -5.190 0.146 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1111 REMARK Name = DCSD001255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.038 C BRANCH 9 10 ATOM 10 C LIG 1 3.850 -3.722 -0.436 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 5.010 -4.429 -1.144 0.00 0.00 +0.365 C ATOM 12 O LIG 1 6.011 -3.720 -1.437 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 4.814 -5.662 -1.350 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1112 REMARK Name = DCSD001256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 1.441 2.894 0.00 0.00 +0.521 C ATOM 2 O LIG 1 0.845 2.114 2.595 0.00 0.00 -0.202 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.393 OA BRANCH 3 8 ATOM 4 C LIG 1 2.895 -1.621 2.004 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.922 -1.631 0.610 0.00 0.00 +0.290 A ATOM 6 C LIG 1 1.869 -1.068 -0.112 0.00 0.00 +0.078 A ATOM 7 C LIG 1 0.790 -0.495 0.561 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.764 -0.484 1.956 0.00 0.00 +0.152 A ATOM 9 C LIG 1 1.817 -1.047 2.677 0.00 0.00 +0.044 A BRANCH 5 10 ATOM 10 N LIG 1 4.020 -2.215 -0.076 0.00 0.00 +0.081 N ATOM 11 O LIG 1 4.024 -2.214 -1.330 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 4.956 -2.716 0.592 0.00 0.00 -0.576 OA ENDBRANCH 5 10 ENDBRANCH 3 8 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 O LIG 1 -1.267 1.889 3.562 0.00 0.00 -0.393 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.208 3.246 3.888 0.00 0.00 +0.152 A ATOM 15 C LIG 1 -0.665 3.646 5.109 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -0.605 5.001 5.436 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -1.089 5.956 4.541 0.00 0.00 +0.290 A ATOM 18 C LIG 1 -1.632 5.556 3.320 0.00 0.00 +0.078 A ATOM 19 C LIG 1 -1.692 4.201 2.994 0.00 0.00 +0.044 A BRANCH 17 20 ATOM 20 N LIG 1 -1.028 7.335 4.873 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -0.536 7.673 5.977 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -1.469 8.178 4.054 0.00 0.00 -0.576 OA ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 1113 REMARK Name = DCSD001257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.073 -1.248 -4.402 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.819 -0.649 -5.635 0.00 0.00 +0.011 A ATOM 5 C LIG 1 1.007 -1.293 -6.569 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 0.693 -0.554 -8.091 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.450 -2.536 -6.269 0.00 0.00 +0.011 A ATOM 8 C LIG 1 0.704 -3.135 -5.036 0.00 0.00 -0.002 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 5.078 -5.922 -2.842 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.975 -6.169 -2.025 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.053 -3.873 -3.608 0.00 0.00 -0.003 A ATOM 14 C LIG 1 5.117 -4.774 -3.634 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 16 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 17 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 18 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.268 NA ATOM 19 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 20 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C BRANCH 18 21 ATOM 21 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.105 C BRANCH 21 22 ATOM 22 C LIG 1 0.549 0.217 2.717 0.00 0.00 +0.160 C BRANCH 22 23 ATOM 23 O LIG 1 0.776 1.177 3.742 0.00 0.00 -0.341 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.398 1.410 4.507 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 -0.051 2.443 5.567 0.00 0.00 +0.394 C ATOM 26 O LIG 1 -0.228 2.068 6.760 0.00 0.00 -0.243 OA ATOM 27 O LIG 1 0.364 3.550 5.120 0.00 0.00 -0.243 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1114 REMARK Name = DCSD001258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.644 0.048 0.017 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.625 0.905 -0.005 0.00 0.00 +0.019 C ATOM 3 C LIG 1 -0.770 0.425 -0.013 0.00 0.00 +0.082 C ATOM 4 N LIG 1 -1.625 1.417 -0.036 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 -0.822 2.551 -0.042 0.00 0.00 +0.099 C ATOM 6 C LIG 1 -1.106 -1.039 0.002 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.146 -1.872 0.026 0.00 0.00 +0.081 C ATOM 8 C LIG 1 0.502 2.324 -0.025 0.00 0.00 +0.022 C ATOM 9 C LIG 1 1.395 -1.378 0.033 0.00 0.00 +0.007 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.011 -3.381 0.044 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -0.617 -3.850 1.034 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 0.543 -3.977 -0.934 0.00 0.00 -0.241 OA ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 1115 REMARK Name = DCSD001259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.914 0.259 1.506 0.00 0.00 +0.317 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.026 0.053 2.660 0.00 0.00 -0.269 N ATOM 3 C LIG 1 0.330 -0.873 3.758 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.908 -0.625 4.569 0.00 0.00 +0.119 C ATOM 5 N LIG 1 -1.712 0.240 4.040 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -1.096 0.625 2.875 0.00 0.00 +0.181 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.431 -0.718 0.437 0.00 0.00 +0.212 C ATOM 8 O LIG 1 0.516 -1.936 0.628 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 -0.133 -0.152 -0.885 0.00 0.00 +0.057 C ATOM 10 C LIG 1 -1.345 0.748 -0.581 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -0.597 -1.312 -1.776 0.00 0.00 +0.007 C ATOM 12 C LIG 1 0.926 0.692 -1.607 0.00 0.00 +0.007 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 O LIG 1 2.300 -0.060 1.654 0.00 0.00 -0.452 OA BRANCH 13 15 ATOM 14 C LIG 1 2.735 2.031 2.735 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.171 0.945 1.975 0.00 0.00 +0.141 A ATOM 16 C LIG 1 4.496 0.884 1.542 0.00 0.00 +0.038 A ATOM 17 C LIG 1 5.385 1.908 1.869 0.00 0.00 +0.015 A ATOM 18 C LIG 1 4.949 2.994 2.629 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 6.045 4.257 3.033 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.624 3.055 3.062 0.00 0.00 +0.015 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1116 REMARK Name = DCSD001260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.307 -2.007 2.987 0.00 0.00 +0.079 A ATOM 2 C LIG 1 3.177 -2.931 1.950 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.022 -2.944 1.168 0.00 0.00 +0.155 A ATOM 4 F LIG 1 1.907 -3.837 0.175 0.00 0.00 -0.203 F ATOM 5 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.126 -1.111 2.461 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.281 -1.097 3.242 0.00 0.00 +0.018 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.301 N ATOM 9 C LIG 1 -1.444 -1.629 1.227 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -2.595 -2.182 0.394 0.00 0.00 +0.164 C ATOM 11 O LIG 1 -2.450 -1.800 -0.974 0.00 0.00 -0.350 OA ATOM 12 C LIG 1 -1.257 -2.356 -1.527 0.00 0.00 +0.164 C ATOM 13 C LIG 1 -0.030 -1.813 -0.802 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 16 ATOM 14 C LIG 1 5.586 -2.811 3.672 0.00 0.00 +0.430 C ATOM 15 O LIG 1 5.775 -3.716 2.868 0.00 0.00 -0.224 OA ATOM 16 N LIG 1 4.463 -1.993 3.768 0.00 0.00 -0.142 N ATOM 17 H LIG 1 4.488 -1.287 4.512 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 O LIG 1 6.502 -2.442 4.661 0.00 0.00 -0.409 OA BRANCH 18 22 ATOM 19 C LIG 1 10.018 -4.718 4.654 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.925 -5.125 5.420 0.00 0.00 +0.003 A ATOM 21 C LIG 1 7.754 -4.367 5.421 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.676 -3.203 4.657 0.00 0.00 +0.150 A ATOM 23 C LIG 1 8.769 -2.796 3.892 0.00 0.00 +0.038 A ATOM 24 C LIG 1 9.940 -3.554 3.890 0.00 0.00 +0.003 A ENDBRANCH 18 22 ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 1117 REMARK Name = DCSD001261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.498 0.507 2.377 0.00 0.00 +0.174 A ATOM 2 N LIG 1 3.807 0.167 2.606 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 3.809 -1.147 2.648 0.00 0.00 +0.139 A ATOM 4 N LIG 1 2.558 -1.663 2.457 0.00 0.00 -0.231 N ATOM 5 H LIG 1 2.310 -2.644 2.446 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.704 -0.611 2.281 0.00 0.00 +0.112 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.209 -0.804 2.039 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -0.069 -0.821 0.531 0.00 0.00 +0.039 C ATOM 9 C LIG 1 -0.365 -2.067 2.698 0.00 0.00 +0.039 C BRANCH 7 10 ATOM 10 O LIG 1 -0.507 0.301 2.608 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 -1.443 0.133 2.430 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 1 12 ATOM 12 C LIG 1 2.068 1.868 2.263 0.00 0.00 +0.360 C ATOM 13 O LIG 1 1.104 2.266 1.572 0.00 0.00 -0.243 OA BRANCH 12 14 ATOM 14 O LIG 1 2.841 2.728 3.010 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 2.510 4.121 2.978 0.00 0.00 +0.209 C ATOM 16 C LIG 1 3.478 4.878 3.861 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 3 17 ATOM 17 C LIG 1 4.975 -2.022 2.871 0.00 0.00 +0.066 C BRANCH 17 18 ATOM 18 C LIG 1 5.027 -2.591 4.304 0.00 0.00 +0.008 C ATOM 19 C LIG 1 5.147 -1.503 5.360 0.00 0.00 +0.001 C ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 7 ENDMDL MODEL 1118 REMARK Name = DCSD001262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.076 A ATOM 2 C LIG 1 1.522 -0.675 -2.585 0.00 0.00 +0.155 A ATOM 3 F LIG 1 1.839 -0.965 -1.315 0.00 0.00 -0.203 F ATOM 4 C LIG 1 2.140 -1.374 -3.623 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.820 -1.080 -4.949 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.882 -0.088 -5.236 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.264 0.610 -4.199 0.00 0.00 +0.018 A ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 -1.895 3.000 1.470 0.00 0.00 +0.405 C ATOM 9 O LIG 1 -1.270 3.648 2.307 0.00 0.00 -0.226 OA ATOM 10 N LIG 1 -1.318 2.405 0.344 0.00 0.00 -0.242 N ATOM 11 C LIG 1 0.118 2.512 0.112 0.00 0.00 +0.118 C ATOM 12 C LIG 1 0.676 1.271 -0.581 0.00 0.00 +0.113 C ATOM 13 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.302 N ATOM 14 C LIG 1 -1.392 1.544 -1.990 0.00 0.00 +0.113 C ATOM 15 C LIG 1 -2.091 1.640 -0.634 0.00 0.00 +0.118 C BRANCH 8 16 ATOM 16 O LIG 1 -3.245 2.776 1.544 0.00 0.00 -0.429 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.916 3.347 2.674 0.00 0.00 +0.237 C BRANCH 17 21 ATOM 18 C LIG 1 -8.089 2.375 2.460 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.207 1.523 3.126 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -5.851 1.839 3.195 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -5.375 3.007 2.599 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -6.257 3.859 1.933 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -7.614 3.543 1.864 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 1 13 BRANCH 5 24 ATOM 24 N LIG 1 2.451 -1.792 -6.008 0.00 0.00 -0.219 N ATOM 25 C LIG 1 2.255 -1.461 -7.395 0.00 0.00 +0.169 C ATOM 26 C LIG 1 2.869 -2.638 -8.116 0.00 0.00 +0.290 C ATOM 27 O LIG 1 3.758 -3.227 -7.162 0.00 0.00 -0.415 OA ATOM 28 C LIG 1 3.401 -2.804 -5.901 0.00 0.00 +0.410 C ATOM 29 O LIG 1 3.914 -3.285 -4.900 0.00 0.00 -0.226 OA BRANCH 26 30 ATOM 30 N LIG 1 1.895 -3.620 -8.508 0.00 0.00 -0.127 N ATOM 31 H LIG 1 1.628 -4.328 -7.826 0.00 0.00 +0.000 HD ATOM 32 C LIG 1 1.298 -3.661 -9.755 0.00 0.00 +0.424 C ATOM 33 O LIG 1 1.516 -2.880 -10.675 0.00 0.00 -0.225 OA BRANCH 32 34 ATOM 34 O LIG 1 0.421 -4.707 -9.817 0.00 0.00 -0.441 OA BRANCH 34 35 ATOM 35 C LIG 1 -0.272 -4.868 -11.060 0.00 0.00 +0.138 C ATOM 36 C LIG 1 -1.091 -3.607 -11.328 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -1.186 -6.084 -10.923 0.00 0.00 +0.044 C ATOM 38 C LIG 1 0.759 -5.093 -12.166 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 5 24 TORSDOF 8 ENDMDL MODEL 1119 REMARK Name = DCSD001263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.070 -0.297 -3.515 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.200 -1.815 -3.538 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.100 -2.614 -3.226 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.219 -4.003 -3.248 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.437 -4.594 -3.581 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.538 -3.796 -3.893 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.419 -2.406 -3.872 0.00 0.00 -0.003 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 1.786 0.318 -4.843 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.470 0.597 -5.215 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.203 1.172 -6.457 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.252 1.468 -7.328 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.567 1.190 -6.957 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.834 0.615 -5.714 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 16 ATOM 14 C LIG 1 1.281 1.327 -0.766 0.00 0.00 +0.201 C ATOM 15 C LIG 1 1.193 1.584 -2.279 0.00 0.00 +0.118 C ATOM 16 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 1.640 -0.118 -1.145 0.00 0.00 +0.118 C BRANCH 14 18 ATOM 18 O LIG 1 0.068 1.511 -0.013 0.00 0.00 -0.449 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.345 2.804 0.118 0.00 0.00 +0.333 C ATOM 20 O LIG 1 0.217 3.789 -0.340 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 C LIG 1 -1.619 2.820 0.926 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 C LIG 1 -2.147 4.178 1.096 0.00 0.00 +0.085 C ATOM 23 N LIG 1 -2.568 5.251 1.233 0.00 0.00 -0.195 NA ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1120 REMARK Name = DCSD001264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.790 0.243 1.636 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 0.063 -0.881 2.970 0.00 0.00 +0.000 P ATOM 3 O LIG 1 0.777 0.134 3.854 0.00 0.00 -0.330 OA ATOM 4 O LIG 1 -1.128 -1.587 3.608 0.00 0.00 -0.330 OA ATOM 5 O LIG 1 0.963 -1.771 2.121 0.00 0.00 -0.330 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 P LIG 1 -1.736 -0.641 0.188 0.00 0.00 +0.000 P ATOM 7 O LIG 1 -0.668 -1.563 -0.387 0.00 0.00 -0.330 OA ATOM 8 O LIG 1 -2.869 -1.346 0.926 0.00 0.00 -0.330 OA ATOM 9 O LIG 1 -2.154 0.525 -0.699 0.00 0.00 -0.330 OA ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 O LIG 1 -1.869 0.817 2.383 0.00 0.00 +0.000 OA ATOM 11 H LIG 1 -2.432 0.084 2.684 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 0.098 1.405 1.161 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.314 0.994 0.340 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 N LIG 1 2.075 2.178 -0.053 0.00 0.00 +0.000 NA ATOM 15 C LIG 1 1.433 2.847 -1.185 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 16 C LIG 1 3.452 1.815 -0.389 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 4.301 1.622 0.862 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 5.736 1.236 0.506 0.00 0.00 +0.000 C BRANCH 18 20 ATOM 19 C LIG 1 8.015 0.654 1.411 0.00 0.00 +0.000 C ATOM 20 C LIG 1 6.578 1.006 1.761 0.00 0.00 +0.000 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 10 ENDMDL MODEL 1121 REMARK Name = DCSD001265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.350 -1.925 0.507 0.00 0.00 +0.000 N ATOM 2 H LIG 1 5.325 -1.640 1.477 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.550 -2.084 -0.159 0.00 0.00 +0.000 C ATOM 4 O LIG 1 6.671 -2.498 -1.309 0.00 0.00 +0.000 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 7.767 -1.740 0.620 0.00 0.00 +0.000 A ATOM 6 C LIG 1 8.651 -0.748 0.212 0.00 0.00 +0.000 A ATOM 7 C LIG 1 8.417 0.028 -1.042 0.00 0.00 +0.000 C ATOM 8 C LIG 1 9.775 -0.467 0.981 0.00 0.00 +0.000 A ATOM 9 C LIG 1 9.968 -1.201 2.140 0.00 0.00 +0.000 A ATOM 10 N LIG 1 9.132 -2.173 2.568 0.00 0.00 +0.000 NA ATOM 11 C LIG 1 8.050 -2.418 1.795 0.00 0.00 +0.000 A BRANCH 9 12 ATOM 12 O LIG 1 11.069 -0.943 2.914 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 11.592 -0.235 2.514 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 15 C LIG 1 3.768 -2.251 -2.593 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.872 -1.528 -1.404 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.786 -0.136 -1.425 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.597 0.533 -2.634 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.493 -0.190 -3.822 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.578 -1.582 -3.802 0.00 0.00 +0.000 A BRANCH 19 21 ATOM 21 O LIG 1 3.309 0.463 -5.003 0.00 0.00 +0.000 OA ATOM 22 H LIG 1 3.271 1.422 -4.854 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 BRANCH 14 23 ATOM 23 C LIG 1 2.877 -1.987 0.821 0.00 0.00 +0.000 C ATOM 24 OXT LIG 1 3.119 -1.997 2.061 0.00 0.00 -0.500 OA ATOM 25 O LIG 1 1.779 -1.787 0.223 0.00 0.00 -0.500 OA ENDBRANCH 14 23 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1122 REMARK Name = DCSD001267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.115 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.203 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.060 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.322 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.561 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.038 -2.223 -0.115 0.00 0.00 +0.344 C ATOM 11 O LIG 1 5.194 -2.291 0.321 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.650 -2.696 -1.337 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.663 -3.305 -2.145 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 3 14 ATOM 14 O LIG 1 3.881 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 3.694 -2.155 3.673 0.00 0.00 +0.000 HD ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 1123 REMARK Name = DCSD001268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.409 -0.949 -1.899 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.559 -2.149 -2.601 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.404 -3.318 -1.886 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.496 -4.710 -2.326 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -0.739 -5.065 -3.464 0.00 0.00 +0.000 OA ATOM 6 N LIG 1 -0.255 -5.468 -1.206 0.00 0.00 -1.000 N ATOM 7 H LIG 1 -0.253 -6.482 -1.205 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.015 -4.707 -0.086 0.00 0.00 +0.000 C ATOM 9 O LIG 1 0.231 -5.060 1.052 0.00 0.00 +0.000 OA ATOM 10 C LIG 1 -0.112 -3.317 -0.529 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.041 -2.146 0.184 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.112 -0.948 -0.520 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1124 REMARK Name = DCSD001271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.159 -4.141 -6.263 0.00 0.00 -0.023 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.942 -1.226 -0.720 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.379 -2.163 -1.662 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -0.646 -2.352 -2.854 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -0.957 -3.240 -3.873 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.146 A ATOM 7 S LIG 1 1.200 -2.017 -4.580 0.00 0.00 -0.059 S ATOM 8 C LIG 1 0.507 -1.589 -3.061 0.00 0.00 +0.049 A ATOM 9 C LIG 1 0.952 -0.647 -2.119 0.00 0.00 +0.008 A ATOM 10 C LIG 1 0.209 -0.479 -0.948 0.00 0.00 +0.001 A ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 S LIG 1 -0.063 -6.015 -5.400 0.00 0.00 -0.023 S BRANCH 11 12 ATOM 12 C LIG 1 1.690 -6.245 -5.422 0.00 0.00 +0.146 A ATOM 13 S LIG 1 2.599 -6.486 -3.993 0.00 0.00 -0.059 S ATOM 14 C LIG 1 4.037 -6.595 -4.939 0.00 0.00 +0.049 A ATOM 15 C LIG 1 3.709 -6.437 -6.289 0.00 0.00 +0.088 A ATOM 16 C LIG 1 4.743 -6.492 -7.248 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.062 -6.701 -6.835 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.364 -6.855 -5.486 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.359 -6.805 -4.516 0.00 0.00 +0.008 A ATOM 20 N LIG 1 2.361 -6.238 -6.549 0.00 0.00 -0.231 NA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1125 REMARK Name = DCSD001272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.131 C ATOM 2 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 3 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.155 C ATOM 4 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 5 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.086 C ATOM 6 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.197 C ATOM 7 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.250 C ATOM 8 O LIG 1 0.147 -2.930 -0.074 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.030 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 3.137 -1.862 -0.447 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 3.174 -2.849 -0.313 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 3.954 -1.290 -0.429 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 1 13 ATOM 13 C LIG 1 -1.894 -0.766 1.233 0.00 0.00 +0.401 C ATOM 14 OXT LIG 1 -1.775 -0.924 2.476 0.00 0.00 -0.239 OA ATOM 15 O LIG 1 -2.777 -1.177 0.435 0.00 0.00 -0.239 OA ENDBRANCH 1 13 BRANCH 9 16 ATOM 16 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.233 C BRANCH 16 17 ATOM 17 O LIG 1 -1.500 3.147 2.001 0.00 0.00 -0.444 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.404 3.951 2.646 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -3.619 3.913 2.507 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -1.693 4.900 3.563 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 TORSDOF 5 ENDMDL MODEL 1126 REMARK Name = DCSD001273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.952 -4.466 -3.491 0.00 0.00 +0.059 A ATOM 2 S LIG 1 -3.271 -4.437 -4.586 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -3.965 -3.156 -3.679 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -3.290 -2.752 -2.626 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -2.136 -3.504 -2.519 0.00 0.00 +0.117 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -5.152 -2.627 -4.076 0.00 0.00 -0.100 N ATOM 7 H LIG 1 -5.669 -3.004 -4.878 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -5.623 -1.893 -3.536 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.196 -3.264 -1.426 0.00 0.00 +0.217 C ATOM 10 N LIG 1 -0.636 -2.100 -1.297 0.00 0.00 -0.074 NA BRANCH 9 11 ATOM 11 C LIG 1 -0.868 -4.345 -0.447 0.00 0.00 +0.410 C ATOM 12 O LIG 1 -0.042 -4.019 0.453 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -1.457 -5.445 -0.647 0.00 0.00 -0.239 OA ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 O LIG 1 -1.048 -1.201 -2.291 0.00 0.00 -0.373 OA ATOM 15 C LIG 1 -0.387 0.035 -2.068 0.00 0.00 +0.288 C ENDBRANCH 10 14 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 1127 REMARK Name = DCSD001274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 -5.126 -5.929 0.00 0.00 +0.248 C ATOM 2 O LIG 1 -2.203 -5.226 -4.910 0.00 0.00 -0.278 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.863 -5.852 -7.210 0.00 0.00 +0.165 C ATOM 4 N LIG 1 -1.385 -7.041 -7.429 0.00 0.00 -0.079 NA BRANCH 3 5 ATOM 5 C LIG 1 -2.764 -5.208 -8.207 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -4.065 -4.862 -7.915 0.00 0.00 +0.038 A ATOM 7 S LIG 1 -4.854 -4.141 -9.252 0.00 0.00 -0.069 S ATOM 8 C LIG 1 -3.454 -4.290 -10.228 0.00 0.00 +0.119 A ATOM 9 C LIG 1 -2.410 -4.877 -9.547 0.00 0.00 +0.027 A BRANCH 8 10 ATOM 10 N LIG 1 -3.440 -3.865 -11.516 0.00 0.00 -0.121 N ATOM 11 H LIG 1 -4.248 -3.393 -11.940 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.591 -3.912 -12.092 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 3 5 BRANCH 4 13 ATOM 13 O LIG 1 -1.824 -7.562 -8.654 0.00 0.00 -0.373 OA ATOM 14 C LIG 1 -1.258 -8.854 -8.812 0.00 0.00 +0.288 C ENDBRANCH 4 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 -0.126 -4.184 -6.247 0.00 0.00 -0.018 S BRANCH 15 20 ATOM 16 C LIG 1 -3.611 0.930 -7.486 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.446 -0.280 -6.806 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.274 -1.042 -7.005 0.00 0.00 +0.088 A ATOM 19 N LIG 1 -1.974 -2.255 -6.402 0.00 0.00 -0.232 NA ATOM 20 C LIG 1 -0.803 -2.675 -6.821 0.00 0.00 +0.143 A ATOM 21 S LIG 1 0.011 -1.675 -7.944 0.00 0.00 -0.060 S ATOM 22 C LIG 1 -1.302 -0.559 -7.887 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -1.462 0.655 -8.574 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.631 1.389 -8.359 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 1128 REMARK Name = DCSD001275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.773 -2.274 -0.443 0.00 0.00 +0.009 C ATOM 2 C LIG 1 -0.483 -0.965 -0.324 0.00 0.00 +0.110 C ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -1.330 -4.564 -3.374 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.602 -4.170 -3.791 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -3.275 -3.155 -3.111 0.00 0.00 +0.290 A ATOM 6 C LIG 1 -2.676 -2.534 -2.015 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -1.405 -2.928 -1.598 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -0.732 -3.943 -2.278 0.00 0.00 +0.000 A BRANCH 5 9 ATOM 9 N LIG 1 -4.569 -2.754 -3.535 0.00 0.00 +0.081 N ATOM 10 O LIG 1 -5.158 -1.839 -2.910 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -5.089 -3.326 -4.524 0.00 0.00 -0.576 OA ENDBRANCH 5 9 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 C LIG 1 0.164 -0.443 0.918 0.00 0.00 +0.180 C ATOM 13 O LIG 1 -0.026 -0.980 2.008 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 1.062 0.758 0.781 0.00 0.00 +0.077 C ENDBRANCH 2 12 BRANCH 2 15 ATOM 15 C LIG 1 -0.834 -0.089 -1.477 0.00 0.00 +0.344 C ATOM 16 O LIG 1 -0.395 -0.220 -2.611 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -1.696 0.875 -1.056 0.00 0.00 -0.449 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.112 1.813 -2.053 0.00 0.00 +0.169 C ATOM 19 C LIG 1 -2.371 3.161 -1.397 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.350 1.278 -2.757 0.00 0.00 +0.047 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 2 15 TORSDOF 6 ENDMDL MODEL 1129 REMARK Name = DCSD001276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 4.180 -2.402 2.908 0.00 0.00 +0.102 S ATOM 2 O LIG 1 3.803 -2.421 4.312 0.00 0.00 -0.146 OA ATOM 3 O LIG 1 5.406 -1.751 2.479 0.00 0.00 -0.146 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.007 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.060 -2.235 -0.147 0.00 0.00 +0.032 C ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 9 C LIG 1 1.719 -1.083 4.168 0.00 0.00 +0.032 C ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.022 A ATOM 12 C LIG 1 -0.302 0.171 -0.209 0.00 0.00 +0.031 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 N LIG 1 4.253 -4.166 2.393 0.00 0.00 -0.100 N ATOM 14 N LIG 1 3.132 -4.951 1.951 0.00 0.00 -0.058 N ATOM 15 H LIG 1 2.179 -4.617 1.874 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 3.704 -6.174 1.691 0.00 0.00 +0.489 A ATOM 17 N LIG 1 5.079 -6.189 1.941 0.00 0.00 -0.137 NA ATOM 18 C LIG 1 5.378 -4.958 2.364 0.00 0.00 +0.228 A BRANCH 16 19 ATOM 19 N LIG 1 2.992 -7.284 1.227 0.00 0.00 +0.123 N ATOM 20 O LIG 1 1.746 -7.194 1.024 0.00 0.00 +0.045 OA ATOM 21 O LIG 1 3.596 -8.375 1.012 0.00 0.00 -0.573 OA ENDBRANCH 16 19 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1130 REMARK Name = DCSD001277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.070 -0.297 -3.515 0.00 0.00 +0.103 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.252 1.468 -7.328 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.203 1.172 -6.457 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.470 0.597 -5.215 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.786 0.318 -4.843 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.834 0.615 -5.714 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.567 1.190 -6.957 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.200 -1.815 -3.538 0.00 0.00 -0.004 A ATOM 9 C LIG 1 1.100 -2.614 -3.226 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.219 -4.003 -3.248 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.437 -4.594 -3.581 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.538 -3.796 -3.893 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.419 -2.406 -3.872 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.262 NA ATOM 15 C LIG 1 1.193 1.584 -2.279 0.00 0.00 +0.107 C ATOM 16 C LIG 1 1.281 1.327 -0.766 0.00 0.00 +0.184 C ATOM 17 C LIG 1 1.640 -0.118 -1.145 0.00 0.00 +0.107 C BRANCH 16 18 ATOM 18 O LIG 1 2.282 2.071 -0.047 0.00 0.00 -0.220 OA ATOM 19 H LIG 1 1.899 2.943 0.109 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 1131 REMARK Name = DCSD001278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.122 -1.662 -1.413 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.230 -2.903 -0.527 0.00 0.00 +0.140 C ATOM 3 CL LIG 1 0.665 -2.738 1.007 0.00 0.00 -0.110 Cl ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.678 -0.397 -0.762 0.00 0.00 +0.160 C BRANCH 4 7 ATOM 5 C LIG 1 -0.114 1.552 -2.199 0.00 0.00 +0.242 C ATOM 6 O LIG 1 1.047 1.687 -1.832 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 -1.010 0.596 -1.751 0.00 0.00 -0.202 N ATOM 8 H LIG 1 -1.950 0.594 -2.140 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.672 2.479 -3.228 0.00 0.00 +0.096 C ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 O LIG 1 1.249 -1.468 -1.758 0.00 0.00 -0.449 OA BRANCH 10 11 ATOM 11 C LIG 1 1.684 -2.154 -2.854 0.00 0.00 +0.318 C ATOM 12 O LIG 1 1.015 -2.905 -3.551 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 3.133 -1.854 -3.095 0.00 0.00 +0.121 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1132 REMARK Name = DCSD001279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.913 -1.210 -0.969 0.00 0.00 +0.120 A ATOM 2 N LIG 1 3.349 -0.043 -1.592 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 2.375 0.800 -1.424 0.00 0.00 +0.186 A ATOM 4 N LIG 1 1.200 0.143 -0.626 0.00 0.00 -0.239 N ATOM 5 C LIG 1 -0.138 0.790 -0.214 0.00 0.00 +0.342 C ATOM 6 O LIG 1 -0.272 1.955 -0.563 0.00 0.00 -0.245 OA ATOM 7 N LIG 1 -1.327 0.174 0.575 0.00 0.00 -0.239 N ATOM 8 C LIG 1 -1.363 -1.192 1.078 0.00 0.00 +0.107 C ATOM 9 C LIG 1 -2.728 -1.116 1.705 0.00 0.00 +0.120 C ATOM 10 N LIG 1 -3.303 0.037 1.571 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 -2.401 0.799 0.868 0.00 0.00 +0.186 C ATOM 12 C LIG 1 1.694 -1.138 -0.408 0.00 0.00 +0.107 A ENDROOT TORSDOF 0 ENDMDL MODEL 1133 REMARK Name = DCSD001280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.115 -2.056 1.097 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.205 -2.354 2.456 0.00 0.00 +0.024 A ATOM 3 C LIG 1 2.469 -1.340 3.376 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.644 -0.028 2.937 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.553 0.270 1.577 0.00 0.00 +0.139 A ATOM 6 C LIG 1 2.289 -0.744 0.657 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.023 -3.723 2.915 0.00 0.00 +0.124 C ATOM 8 S LIG 1 3.242 -4.547 3.716 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 0.815 -4.324 2.643 0.00 0.00 -0.120 N ATOM 10 H LIG 1 0.627 -5.275 2.942 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.066 -3.848 2.150 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 2.020 1.941 -0.029 0.00 0.00 +0.205 C BRANCH 13 14 ATOM 14 C LIG 1 1.704 3.439 0.016 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.885 3.847 -1.206 0.00 0.00 +0.004 C ATOM 16 C LIG 1 2.983 4.276 0.102 0.00 0.00 +0.004 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 5 ENDMDL MODEL 1134 REMARK Name = DCSD001281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.211 -1.910 -0.213 0.00 0.00 +0.138 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.328 -3.163 -2.048 0.00 0.00 +0.092 C ATOM 3 N LIG 1 -0.272 -2.053 -1.669 0.00 0.00 -0.212 NA ATOM 4 N LIG 1 -0.383 -4.268 -2.444 0.00 0.00 -0.212 NA BRANCH 4 5 ATOM 5 C LIG 1 -0.380 -5.290 -1.394 0.00 0.00 +0.137 C ATOM 6 C LIG 1 -0.474 -6.658 -2.036 0.00 0.00 +0.029 C ENDBRANCH 4 5 ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 -0.144 -0.432 0.160 0.00 0.00 +0.044 C BRANCH 7 8 ATOM 8 C LIG 1 -1.369 0.345 -0.324 0.00 0.00 +0.074 C BRANCH 8 9 ATOM 9 N LIG 1 -1.266 1.746 0.073 0.00 0.00 -0.270 NA ATOM 10 C LIG 1 -0.370 2.471 -0.829 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -2.588 2.374 0.090 0.00 0.00 +0.090 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 1135 REMARK Name = DCSD001282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.013 -0.635 0.457 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.885 -1.187 1.400 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.365 -1.526 2.635 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.988 -1.319 2.937 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.777 -1.778 4.303 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.993 -2.240 4.788 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.195 -2.760 6.064 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.058 -2.806 6.895 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.188 -2.342 6.421 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.509 -3.173 6.358 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.527 -3.049 5.388 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.268 -2.515 4.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.336 -1.825 5.122 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.126 -0.774 2.005 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.980 -2.108 3.820 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.652 -0.431 0.756 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1136 REMARK Name = DCSD001283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.368 2.435 -0.128 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.962 2.055 -0.356 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -1.411 0.776 -0.338 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 -0.442 -0.103 -0.078 0.00 0.00 +0.212 A ATOM 5 N LIG 1 -0.504 -1.464 0.023 0.00 0.00 -0.065 N ATOM 6 N LIG 1 0.761 -2.022 0.314 0.00 0.00 -0.034 NA ATOM 7 N LIG 1 1.600 -1.056 0.398 0.00 0.00 -0.125 NA ATOM 8 C LIG 1 0.888 0.139 0.161 0.00 0.00 +0.142 A ATOM 9 C LIG 1 1.321 1.447 0.138 0.00 0.00 +0.026 A ENDROOT BRANCH 5 10 ATOM 10 O LIG 1 -1.620 -2.208 -0.133 0.00 0.00 -0.058 OA ATOM 11 H LIG 1 -1.269 -3.105 0.009 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 1137 REMARK Name = DCSD001284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 -0.594 1.520 0.00 0.00 +0.121 C ATOM 2 C LIG 1 -2.853 0.206 1.366 0.00 0.00 +0.100 C ATOM 3 N LIG 1 -4.002 -0.509 1.927 0.00 0.00 -0.217 NA ATOM 4 H LIG 1 -4.118 -1.390 1.425 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -3.797 -0.798 3.348 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -2.541 -1.637 3.582 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -1.309 -0.964 2.983 0.00 0.00 +0.014 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.410 0.215 0.996 0.00 0.00 +0.366 C ATOM 9 O LIG 1 0.205 -0.305 0.023 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 -0.206 1.310 1.592 0.00 0.00 -0.246 OA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1138 REMARK Name = DCSD001285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.027 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.309 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.122 N ATOM 8 H LIG 1 4.722 -2.672 0.413 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.979 -2.214 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 3.922 -2.251 2.761 0.00 0.00 +0.082 N ATOM 11 O LIG 1 4.895 -1.544 3.115 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 3.837 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.076 2.611 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.312 0.667 1.812 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1139 REMARK Name = DCSD001286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 0.419 -0.203 -0.794 0.00 0.00 +0.176 C ATOM 2 N PRO A 1 0.827 0.776 0.212 0.00 0.00 -0.208 NA ATOM 3 H PRO A 1 0.309 1.646 0.079 0.00 0.00 +0.000 HD ATOM 4 CD PRO A 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 CG PRO A 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 CB PRO A 1 -0.707 -1.014 -0.172 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C PRO A 1 -0.072 0.622 -1.960 0.00 0.00 +0.380 C ATOM 8 OXT PRO A 1 0.557 0.440 -3.041 0.00 0.00 -0.244 OA ATOM 9 O PRO A 1 -1.046 1.386 -1.709 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1140 REMARK Name = DCSD001287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.073 -2.246 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 7 I LIG 1 -0.844 0.368 2.957 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.857 -3.728 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.034 -4.239 -1.194 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.191 -5.211 -1.163 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.456 -3.618 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.759 -4.687 0.751 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.731 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.730 -4.623 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1141 REMARK Name = DCSD001288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.023 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 4.180 -2.402 2.908 0.00 0.00 +0.080 S ATOM 8 CL LIG 1 5.833 -1.487 2.125 0.00 0.00 +0.060 Cl ATOM 9 O LIG 1 4.127 -1.974 4.290 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 4.269 -3.797 2.528 0.00 0.00 -0.153 OA ENDBRANCH 3 7 BRANCH 2 11 ATOM 11 C LIG 1 4.060 -2.235 -0.147 0.00 0.00 +0.024 C ATOM 12 C LIG 1 3.614 -3.399 -1.049 0.00 0.00 +0.005 C ATOM 13 C LIG 1 4.830 -1.192 -0.978 0.00 0.00 +0.005 C ENDBRANCH 2 11 BRANCH 4 14 ATOM 14 C LIG 1 1.719 -1.083 4.168 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.717 0.339 4.759 0.00 0.00 +0.005 C ATOM 16 C LIG 1 0.500 -1.868 4.686 0.00 0.00 +0.005 C ENDBRANCH 4 14 BRANCH 6 17 ATOM 17 C LIG 1 -0.302 0.171 -0.209 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.174 1.374 -1.045 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -1.041 -0.834 -1.113 0.00 0.00 +0.005 C ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 1142 REMARK Name = DCSD001289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.131 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 4 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.175 1.613 3.004 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.388 2.146 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.267 2.945 4.241 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.256 1.802 3.365 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.950 1.936 3.997 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.816 2.769 3.608 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.873 1.317 5.098 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1143 REMARK Name = DCSD001290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.035 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.351 -0.621 0.835 0.00 0.00 +0.028 C BRANCH 2 6 ATOM 3 C LIG 1 -0.589 1.865 4.333 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.369 2.129 3.353 0.00 0.00 -0.000 A ATOM 5 C LIG 1 0.446 1.322 2.218 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.435 0.251 2.062 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.392 -0.013 3.042 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.469 0.794 4.177 0.00 0.00 -0.000 A ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 0.637 -2.756 -0.229 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 N LIG 1 1.457 -3.909 0.073 0.00 0.00 -0.121 NA ATOM 11 H1 LIG 1 1.454 -4.271 1.009 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 1.843 -4.438 -0.687 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 1.149 -2.072 -1.507 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 0.366 -2.091 -2.497 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 2.300 -1.557 -1.403 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1144 REMARK Name = DCSD001291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.883 -1.042 -0.135 0.00 0.00 +0.013 C ATOM 2 C LIG 1 2.880 -1.706 0.572 0.00 0.00 +0.082 C ATOM 3 C LIG 1 2.753 -1.832 1.948 0.00 0.00 +0.287 C ATOM 4 CL LIG 1 4.006 -2.662 2.807 0.00 0.00 -0.011 Cl ATOM 5 N LIG 1 1.685 -1.319 2.574 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 1.545 -1.448 4.025 0.00 0.00 +0.409 C ATOM 7 C LIG 1 0.710 -0.675 1.917 0.00 0.00 +0.291 C ATOM 8 C LIG 1 0.784 -0.520 0.540 0.00 0.00 +0.076 C ENDROOT TORSDOF 0 ENDMDL MODEL 1145 REMARK Name = DCSD001292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.053 1.260 -3.325 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.957 0.295 -2.892 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.907 -0.187 -1.574 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.872 -1.202 -1.168 0.00 0.00 +0.001 C ATOM 5 C LIG 1 1.945 -1.554 0.116 0.00 0.00 +0.025 C ATOM 6 C LIG 1 1.062 -0.985 1.175 0.00 0.00 +0.224 C ATOM 7 N LIG 1 -0.115 -0.243 0.672 0.00 0.00 -0.198 N ATOM 8 C LIG 1 -1.236 -0.077 1.518 0.00 0.00 +0.411 C ATOM 9 O LIG 1 -2.277 0.511 1.238 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.070 0.284 -0.673 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -0.959 1.271 -1.130 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -0.899 1.752 -2.442 0.00 0.00 +0.001 A ENDROOT BRANCH 6 13 ATOM 13 O LIG 1 1.848 -0.117 1.988 0.00 0.00 -0.334 OA BRANCH 13 14 ATOM 14 C LIG 1 2.612 -0.847 2.937 0.00 0.00 +0.144 C ATOM 15 C LIG 1 3.423 0.124 3.769 0.00 0.00 +0.035 C ENDBRANCH 13 14 ENDBRANCH 6 13 BRANCH 8 16 ATOM 16 O LIG 1 -1.054 -0.683 2.739 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.144 -0.591 3.664 0.00 0.00 +0.210 C ATOM 18 C LIG 1 -1.768 -1.310 4.942 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 8 16 TORSDOF 4 ENDMDL MODEL 1146 REMARK Name = DCSD001293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.863 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.041 -4.234 -1.193 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.200 -5.206 -1.162 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.462 -3.613 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.766 -4.685 0.752 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.740 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.738 -4.618 1.559 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1147 REMARK Name = DCSD001294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.863 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.041 -4.234 -1.193 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.200 -5.206 -1.162 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.462 -3.613 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.766 -4.685 0.752 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.740 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.738 -4.618 1.559 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1148 REMARK Name = DCSD001295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.391 2.143 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.271 2.941 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.259 1.798 3.364 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.946 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.812 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.869 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1149 REMARK Name = DCSD001297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.095 0.384 1.956 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.728 0.792 0.676 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.547 0.299 0.118 0.00 0.00 +0.079 A ATOM 4 C LIG 1 0.134 0.705 -1.215 0.00 0.00 +0.307 A ATOM 5 O LIG 1 0.688 1.462 -1.986 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -1.192 0.054 -1.650 0.00 0.00 -0.044 N ATOM 7 N LIG 1 -1.919 -0.828 -0.853 0.00 0.00 -0.033 NA ATOM 8 N LIG 1 -1.490 -1.126 0.287 0.00 0.00 -0.128 NA ATOM 9 C LIG 1 -0.285 -0.594 0.800 0.00 0.00 +0.109 A ATOM 10 C LIG 1 0.106 -0.989 2.086 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.286 -0.505 2.660 0.00 0.00 +0.002 A ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 -1.718 0.337 -2.879 0.00 0.00 -0.056 OA ATOM 13 H LIG 1 -0.997 0.027 -3.450 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 1150 REMARK Name = DCSD001298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 -4.425 -2.383 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 +0.002 A ATOM 4 C LIG 1 3.724 -4.315 -4.145 0.00 0.00 +0.075 A ATOM 5 C LIG 1 2.430 -4.478 -4.638 0.00 0.00 +0.290 A ATOM 6 C LIG 1 1.349 -4.533 -3.757 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.211 -4.587 -6.037 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.196 -4.535 -6.812 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.039 -4.732 -6.460 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 16 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 6 ENDMDL MODEL 1151 REMARK Name = DCSD001299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 -2.289 2.769 0.00 0.00 +0.059 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 6 F LIG 1 1.750 -1.094 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 CA LIG 1 5.118 -1.313 3.120 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 6.151 -2.025 3.917 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 7.059 -1.643 3.908 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.829 -2.701 4.556 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 5.916 -0.741 1.940 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 5.992 0.518 1.876 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 6.403 -1.612 1.163 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1152 REMARK Name = DCSD001300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1153 REMARK Name = DCSD001301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.123 C ATOM 2 CL LIG 1 1.679 0.694 4.761 0.00 0.00 -0.103 Cl ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.883 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.140 -0.077 0.578 0.00 0.00 -0.000 A ATOM 5 C LIG 1 1.099 -0.099 1.972 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 7 C LIG 1 2.542 -2.037 1.985 0.00 0.00 -0.003 A ATOM 8 C LIG 1 2.584 -2.015 0.591 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.462 -1.761 4.784 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -0.020 -1.328 6.019 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.163 -1.911 6.565 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.825 -2.927 5.876 0.00 0.00 +0.139 A ATOM 13 C LIG 1 -1.344 -3.360 4.641 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.200 -2.777 4.095 0.00 0.00 +0.001 A BRANCH 12 15 ATOM 15 O LIG 1 -2.942 -3.495 6.408 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -3.380 -3.004 7.674 0.00 0.00 +0.253 C ENDBRANCH 12 15 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 C LIG 1 3.048 -1.678 4.863 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.955 -2.801 5.685 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.098 -3.311 6.300 0.00 0.00 +0.037 A ATOM 20 C LIG 1 5.334 -2.698 6.094 0.00 0.00 +0.139 A ATOM 21 C LIG 1 5.426 -1.575 5.272 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.283 -1.065 4.656 0.00 0.00 +0.001 A BRANCH 20 23 ATOM 23 O LIG 1 6.450 -3.196 6.693 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 6.283 -4.346 7.521 0.00 0.00 +0.253 C ENDBRANCH 20 23 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1154 REMARK Name = DCSD001302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.566 0.245 0.472 0.00 0.00 +0.178 C ATOM 2 N LIG 1 -0.983 -0.955 0.270 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 0.102 -1.559 -0.317 0.00 0.00 +0.200 C ATOM 4 N LIG 1 1.170 -0.839 -0.503 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 0.824 0.495 0.036 0.00 0.00 +0.178 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -1.464 1.155 1.098 0.00 0.00 +0.122 C ATOM 7 N LIG 1 -2.197 1.897 1.607 0.00 0.00 -0.189 NA ENDBRANCH 1 6 BRANCH 5 8 ATOM 8 C LIG 1 0.917 1.458 -1.056 0.00 0.00 +0.122 C ATOM 9 N LIG 1 0.992 2.224 -1.925 0.00 0.00 -0.189 NA ENDBRANCH 5 8 TORSDOF 2 ENDMDL MODEL 1155 REMARK Name = DCSD001303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.391 2.143 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.271 2.941 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.259 1.798 3.364 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.946 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.812 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.869 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1156 REMARK Name = DCSD001305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.154 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.399 4.273 7.369 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.482 3.447 7.671 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.704 2.288 6.928 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -2.841 1.953 5.884 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.758 2.779 5.582 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -1.537 3.938 6.325 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.163 N ATOM 9 H LIG 1 -1.446 0.363 3.769 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.128 -0.806 5.438 0.00 0.00 +0.421 C ATOM 11 O LIG 1 -1.462 -1.219 6.544 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 0.012 -1.184 4.783 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.843 -2.125 5.464 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.297 -1.506 6.785 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.043 -2.414 4.565 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.035 -3.399 5.709 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.984 0.940 3.865 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 O LIG 1 -3.353 1.874 2.994 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.954 2.001 2.242 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 1157 REMARK Name = DCSD001306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.011 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 O LIG 1 -0.266 1.548 2.636 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 -1.032 1.907 3.113 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1158 REMARK Name = DCSD001307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 11 ATOM 8 C LIG 1 3.527 -5.139 -1.968 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.871 -5.101 -0.738 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.813 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.068 -3.402 -2.801 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.126 -4.290 -3.000 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 14 15 ATOM 15 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 16 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.849 2.215 1.356 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.912 3.074 1.635 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.426 3.897 0.632 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.876 3.860 -0.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.813 3.001 -0.928 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 1159 REMARK Name = DCSD001308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 -1.314 -0.704 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.876 -0.174 -0.033 0.00 0.00 +0.124 A ATOM 3 N LIG 1 1.670 0.788 0.629 0.00 0.00 -0.127 NA ATOM 4 N LIG 1 0.880 1.674 1.110 0.00 0.00 -0.036 NA ATOM 5 N LIG 1 -0.445 1.306 0.770 0.00 0.00 -0.083 N ATOM 6 C LIG 1 -0.465 0.142 0.049 0.00 0.00 +0.132 A ATOM 7 C LIG 1 -1.478 -0.608 -0.501 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -1.084 -1.762 -1.181 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -2.276 -2.772 -1.907 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 0.279 -2.112 -1.282 0.00 0.00 +0.013 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -1.527 2.031 1.126 0.00 0.00 -0.059 OA ATOM 12 H LIG 1 -1.109 2.763 1.614 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1160 REMARK Name = DCSD001309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.403 -0.669 -1.212 0.00 0.00 -0.036 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.711 0.700 -3.749 0.00 0.00 -0.232 C ATOM 3 C LIG 1 4.691 -0.054 -4.208 0.00 0.00 -0.154 C ATOM 4 N LIG 1 3.562 -0.385 -3.474 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 3.586 0.110 -2.286 0.00 0.00 +0.213 C ATOM 6 N LIG 1 2.581 0.012 -1.147 0.00 0.00 -0.054 N ATOM 7 N LIG 1 3.041 0.696 -0.093 0.00 0.00 -0.033 NA ATOM 8 N LIG 1 4.325 1.259 -0.470 0.00 0.00 -0.125 NA ATOM 9 C LIG 1 4.607 0.935 -1.653 0.00 0.00 +0.143 C ATOM 10 C LIG 1 5.673 1.228 -2.396 0.00 0.00 -0.229 C ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 P LIG 1 0.197 -0.075 -0.291 0.00 0.00 +0.412 P BRANCH 11 12 ATOM 12 N LIG 1 0.625 -0.149 1.313 0.00 0.00 -0.095 NA ATOM 13 C LIG 1 1.324 -1.331 1.821 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -0.299 0.328 2.344 0.00 0.00 +0.140 C ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 N LIG 1 -1.139 -1.017 -0.603 0.00 0.00 -0.095 NA ATOM 16 C LIG 1 -2.431 -0.676 -0.011 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -1.006 -2.470 -0.680 0.00 0.00 +0.140 C ENDBRANCH 11 15 BRANCH 11 18 ATOM 18 N LIG 1 -0.110 1.489 -0.787 0.00 0.00 -0.095 NA ATOM 19 C LIG 1 0.739 2.589 -0.322 0.00 0.00 +0.669 C ATOM 20 C LIG 1 -0.420 1.711 -2.204 0.00 0.00 -0.625 C ENDBRANCH 11 18 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1161 REMARK Name = DCSD001310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.204 -0.232 -0.293 0.00 0.00 +0.256 C ATOM 3 C LIG 1 0.439 -1.035 0.758 0.00 0.00 +0.268 C ATOM 4 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 5 O LIG 1 -1.538 0.333 0.374 0.00 0.00 -0.323 OA ATOM 6 C LIG 1 -0.848 1.212 -0.516 0.00 0.00 +0.205 C ATOM 7 C LIG 1 0.247 0.451 -1.271 0.00 0.00 +0.243 C BRANCH 3 8 ATOM 8 O LIG 1 1.357 -1.434 1.774 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 1.998 -2.620 1.558 0.00 0.00 +0.318 C ATOM 10 O LIG 1 1.856 -3.353 0.589 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 2.926 -2.909 2.699 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 12 ATOM 12 C LIG 1 -1.890 1.806 -1.459 0.00 0.00 +0.242 C BRANCH 12 13 ATOM 13 O LIG 1 -2.866 2.480 -0.685 0.00 0.00 -0.446 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.883 3.075 -1.384 0.00 0.00 +0.318 C ATOM 15 O LIG 1 -4.013 3.071 -2.601 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 -4.835 3.744 -0.440 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 BRANCH 2 17 ATOM 17 O LIG 1 2.054 -1.112 -1.030 0.00 0.00 -0.444 OA BRANCH 17 18 ATOM 18 C LIG 1 3.204 -0.555 -1.510 0.00 0.00 +0.318 C ATOM 19 O LIG 1 3.561 0.606 -1.367 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 3.990 -1.590 -2.257 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 7 21 ATOM 21 O LIG 1 1.006 1.345 -2.081 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 1.016 1.068 -3.419 0.00 0.00 +0.318 C ATOM 23 O LIG 1 0.442 0.138 -3.968 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 1.848 2.084 -4.140 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.192 C ATOM 26 C LIG 1 -0.672 2.701 3.580 0.00 0.00 +0.193 C ATOM 27 O LIG 1 -1.398 3.042 4.763 0.00 0.00 -0.314 OA ATOM 28 C LIG 1 -0.953 2.316 5.907 0.00 0.00 +0.335 C ATOM 29 C LIG 1 -1.151 0.814 5.710 0.00 0.00 +0.280 C ATOM 30 C LIG 1 -0.496 0.332 4.417 0.00 0.00 +0.244 C BRANCH 28 31 ATOM 31 O LIG 1 0.440 2.549 6.114 0.00 0.00 -0.421 OA BRANCH 31 32 ATOM 32 C LIG 1 0.756 3.727 6.728 0.00 0.00 +0.319 C ATOM 33 O LIG 1 -0.034 4.581 7.106 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 2.244 3.834 6.879 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 28 31 BRANCH 29 35 ATOM 35 O LIG 1 -0.562 0.108 6.802 0.00 0.00 -0.442 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.383 -0.123 7.867 0.00 0.00 +0.318 C ATOM 37 O LIG 1 -2.555 0.215 7.965 0.00 0.00 -0.250 OA ATOM 38 C LIG 1 -0.634 -0.868 8.930 0.00 0.00 +0.121 C ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 26 39 ATOM 39 C LIG 1 -1.161 3.627 2.470 0.00 0.00 +0.240 C BRANCH 39 40 ATOM 40 O LIG 1 -0.941 4.966 2.870 0.00 0.00 -0.446 OA BRANCH 40 41 ATOM 41 C LIG 1 -1.327 5.932 1.979 0.00 0.00 +0.318 C ATOM 42 O LIG 1 -1.839 5.733 0.885 0.00 0.00 -0.250 OA ATOM 43 C LIG 1 -1.035 7.293 2.534 0.00 0.00 +0.121 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 26 39 BRANCH 30 44 ATOM 44 O LIG 1 -0.930 -1.001 4.139 0.00 0.00 -0.446 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.161 -1.993 4.675 0.00 0.00 +0.318 C ATOM 46 O LIG 1 0.845 -1.843 5.356 0.00 0.00 -0.250 OA ATOM 47 C LIG 1 -0.732 -3.328 4.304 0.00 0.00 +0.121 C ENDBRANCH 44 45 ENDBRANCH 30 44 ENDBRANCH 1 25 TORSDOF 20 ENDMDL MODEL 1162 REMARK Name = DCSD001311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1163 REMARK Name = DCSD001312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1164 REMARK Name = DCSD001313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.321 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.563 2.111 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.727 -0.442 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.039 -4.236 -1.192 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.208 -1.161 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.460 -3.615 -1.830 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.763 -4.686 0.752 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.736 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.735 -4.620 1.560 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1165 REMARK Name = DCSD001314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 -2.289 2.769 0.00 0.00 +0.059 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 6 F LIG 1 1.750 -1.094 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 CA LIG 1 5.118 -1.313 3.120 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 6.151 -2.025 3.917 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 7.059 -1.643 3.908 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.829 -2.701 4.556 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 5.916 -0.741 1.940 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 5.992 0.518 1.876 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 6.403 -1.612 1.163 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1166 REMARK Name = DCSD001315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.321 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.563 2.111 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.727 -0.442 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.039 -4.236 -1.192 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.208 -1.161 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.460 -3.615 -1.830 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.763 -4.686 0.752 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.736 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.735 -4.620 1.560 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1167 REMARK Name = DCSD001316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1168 REMARK Name = DCSD001317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1169 REMARK Name = DCSD001318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.732 -1.089 4.168 0.00 0.00 +0.057 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.026 A ATOM 5 C LIG 1 3.998 -2.295 2.753 0.00 0.00 +0.031 C ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.024 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 CA LIG 1 1.025 -2.326 4.731 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 1.046 -2.268 6.216 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 0.353 -2.784 6.689 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 1.857 -1.895 6.633 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -0.469 -2.467 4.405 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 -0.823 -3.553 3.868 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 -1.171 -1.462 4.716 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1170 REMARK Name = DCSD001319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 -2.289 2.769 0.00 0.00 +0.059 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 6 F LIG 1 1.750 -1.094 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 CA LIG 1 5.118 -1.313 3.120 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 6.151 -2.025 3.917 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 7.059 -1.643 3.908 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.829 -2.701 4.556 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 5.916 -0.741 1.940 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 5.992 0.518 1.876 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 6.403 -1.612 1.163 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1171 REMARK Name = DCSD001320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.154 N ATOM 3 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA BRANCH 2 6 ATOM 6 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.223 C BRANCH 6 10 ATOM 7 C LIG 1 -4.651 -7.994 -4.242 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -4.606 -6.941 -3.329 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -4.467 -7.205 -1.966 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -4.375 -8.523 -1.517 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -4.420 -9.576 -2.431 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.559 -9.312 -3.793 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -5.616 -8.958 0.585 0.00 0.00 +0.389 C ATOM 14 OXT LIG 1 -5.873 -10.078 1.111 0.00 0.00 -0.243 OA ATOM 15 O LIG 1 -6.351 -7.932 0.493 0.00 0.00 -0.243 OA ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 17 ATOM 17 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 19 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 1172 REMARK Name = DCSD001321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.154 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.399 4.273 7.369 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.482 3.447 7.671 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.704 2.288 6.928 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -2.841 1.953 5.884 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.758 2.779 5.582 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -1.537 3.938 6.325 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.163 N ATOM 9 H LIG 1 -1.446 0.363 3.769 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.128 -0.806 5.438 0.00 0.00 +0.421 C ATOM 11 O LIG 1 -1.462 -1.219 6.544 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 0.012 -1.184 4.783 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.843 -2.125 5.464 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.297 -1.506 6.785 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.043 -2.414 4.565 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.035 -3.399 5.709 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.984 0.940 3.865 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 O LIG 1 -3.353 1.874 2.994 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.954 2.001 2.242 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 1173 REMARK Name = DCSD001323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 5 CL LIG 1 4.157 -2.385 2.891 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.175 1.613 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.389 2.145 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.268 2.944 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.257 1.801 3.365 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.949 1.936 3.998 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.815 2.768 3.609 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.872 1.316 5.098 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1174 REMARK Name = DCSD001324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -7.991 -10.213 -2.239 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -7.481 -10.857 -3.367 0.00 0.00 +0.058 A ATOM 29 CL LIG 1 -8.470 -11.951 -4.253 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -6.170 -10.613 -3.776 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -5.369 -9.726 -3.058 0.00 0.00 -0.003 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1175 REMARK Name = DCSD001325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.391 2.143 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.271 2.941 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.259 1.798 3.364 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.946 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.812 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.869 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1176 REMARK Name = DCSD001326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.634 7.792 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -7.267 0.615 6.939 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -7.229 1.667 7.854 0.00 0.00 +0.030 A ATOM 20 I LIG 1 -8.999 2.478 8.580 0.00 0.00 -0.043 I ATOM 21 C LIG 1 -6.002 2.176 8.280 0.00 0.00 +0.005 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1177 REMARK Name = DCSD001327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.403 -0.669 -1.212 0.00 0.00 -0.037 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 5.702 0.694 -3.747 0.00 0.00 +0.002 C ATOM 3 C LIG 1 5.625 1.204 -2.381 0.00 0.00 +0.023 C ATOM 4 C LIG 1 4.542 0.897 -1.652 0.00 0.00 +0.124 C ATOM 5 N LIG 1 4.317 1.253 -0.465 0.00 0.00 -0.127 NA ATOM 6 N LIG 1 3.037 0.697 -0.082 0.00 0.00 -0.035 NA ATOM 7 N LIG 1 2.581 0.012 -1.147 0.00 0.00 -0.073 N ATOM 8 C LIG 1 3.485 0.090 -2.196 0.00 0.00 +0.132 C ATOM 9 C LIG 1 3.534 -0.389 -3.446 0.00 0.00 +0.023 C ATOM 10 C LIG 1 4.707 -0.064 -4.254 0.00 0.00 +0.002 C ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 P LIG 1 0.197 -0.075 -0.291 0.00 0.00 +0.412 P BRANCH 11 12 ATOM 12 N LIG 1 0.625 -0.149 1.313 0.00 0.00 -0.095 NA ATOM 13 C LIG 1 1.324 -1.331 1.821 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -0.299 0.328 2.344 0.00 0.00 +0.140 C ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 N LIG 1 -1.139 -1.017 -0.603 0.00 0.00 -0.095 NA ATOM 16 C LIG 1 -2.431 -0.676 -0.011 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -1.006 -2.470 -0.680 0.00 0.00 +0.669 C ENDBRANCH 11 15 BRANCH 11 18 ATOM 18 N LIG 1 -0.110 1.489 -0.787 0.00 0.00 -0.095 NA ATOM 19 C LIG 1 0.739 2.589 -0.322 0.00 0.00 -0.625 C ATOM 20 C LIG 1 -0.420 1.711 -2.204 0.00 0.00 -0.625 C ENDBRANCH 11 18 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1178 REMARK Name = DCSD001328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.036 -0.027 -2.121 0.00 0.00 +0.412 P ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.517 0.093 -0.559 0.00 0.00 -0.098 NA ATOM 3 C LIG 1 -0.769 1.325 0.184 0.00 0.00 +0.118 C ATOM 4 C LIG 1 -0.195 1.023 1.553 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.459 -0.460 1.753 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -0.808 -0.997 0.372 0.00 0.00 +0.118 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 -2.553 -0.674 -2.149 0.00 0.00 -0.098 NA ATOM 8 C LIG 1 -3.125 -1.089 -3.429 0.00 0.00 +0.647 C ATOM 9 C LIG 1 -4.597 -1.363 -3.152 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -4.839 -0.859 -1.739 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -3.632 0.005 -1.436 0.00 0.00 -0.391 C ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 N LIG 1 -0.017 -0.984 -2.997 0.00 0.00 -0.098 NA ATOM 13 C LIG 1 0.036 -2.417 -2.715 0.00 0.00 -0.391 C ATOM 14 C LIG 1 1.030 -2.930 -3.737 0.00 0.00 +0.023 C ATOM 15 C LIG 1 0.800 -2.053 -4.958 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -0.011 -0.868 -4.455 0.00 0.00 -0.391 C ENDBRANCH 1 12 BRANCH 1 17 ATOM 17 O LIG 1 -1.116 1.445 -2.791 0.00 0.00 -0.037 OA BRANCH 17 23 ATOM 18 C LIG 1 1.322 5.766 -4.259 0.00 0.00 +0.002 C ATOM 19 C LIG 1 2.193 4.764 -3.650 0.00 0.00 +0.023 C ATOM 20 C LIG 1 1.641 3.613 -3.240 0.00 0.00 +0.124 C ATOM 21 N LIG 1 2.244 2.649 -2.698 0.00 0.00 -0.127 NA ATOM 22 N LIG 1 1.260 1.623 -2.425 0.00 0.00 -0.035 NA ATOM 23 N LIG 1 0.078 2.098 -2.859 0.00 0.00 -0.073 N ATOM 24 C LIG 1 0.233 3.368 -3.395 0.00 0.00 +0.132 C ATOM 25 C LIG 1 -0.584 4.271 -3.951 0.00 0.00 +0.023 C ATOM 26 C LIG 1 0.001 5.531 -4.402 0.00 0.00 +0.002 C ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1179 REMARK Name = DCSD001329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.216 C BRANCH 9 10 ATOM 10 N LIG 1 5.325 -2.098 0.614 0.00 0.00 -0.116 NA ATOM 11 H1 LIG 1 6.064 -2.744 0.423 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.485 -1.251 1.122 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.753 -3.708 -0.463 0.00 0.00 +0.386 C ATOM 14 OXT LIG 1 3.763 -4.005 -1.690 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 3.521 -4.449 0.537 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1180 REMARK Name = DCSD001330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.244 0.761 -3.157 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.006 A ATOM 3 C LIG 1 3.221 0.923 -4.468 0.00 0.00 +0.001 A ATOM 4 C LIG 1 3.909 0.452 -5.587 0.00 0.00 +0.042 A ATOM 5 C LIG 1 5.264 0.135 -5.490 0.00 0.00 +0.196 A ATOM 6 C LIG 1 5.931 0.289 -4.275 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 5.935 -0.324 -6.582 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 5.339 -0.377 -7.346 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 N LIG 1 2.106 0.670 -1.644 0.00 0.00 -0.116 NA ATOM 11 H LIG 1 2.269 -0.318 -1.736 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.334 1.014 -1.100 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 2.616 3.001 -2.255 0.00 0.00 +0.339 C ATOM 14 O LIG 1 1.423 3.281 -2.205 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 3.615 3.881 -2.547 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 3.203 5.226 -2.809 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 1181 REMARK Name = DCSD001331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.793 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.079 0.072 6.451 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -7.267 0.614 6.941 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.229 1.665 7.858 0.00 0.00 +0.035 A ATOM 20 BR LIG 1 -8.838 2.399 8.522 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 -6.002 2.174 8.284 0.00 0.00 +0.006 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1182 REMARK Name = DCSD001332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.716 -2.168 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 -0.176 1.612 3.006 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 -1.389 2.143 3.680 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 -2.257 1.799 3.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.814 2.768 3.611 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 0.872 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 1183 REMARK Name = DCSD001333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.815 1.633 7.793 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -6.078 0.071 6.450 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -7.267 0.613 6.939 0.00 0.00 +0.167 A ATOM 19 F LIG 1 -8.444 0.124 6.528 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -7.230 1.664 7.855 0.00 0.00 +0.167 A ATOM 21 F LIG 1 -8.371 2.183 8.326 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -6.003 2.174 8.282 0.00 0.00 +0.032 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1184 REMARK Name = DCSD001334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.820 -0.892 4.452 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.648 0.802 4.563 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.502 1.998 4.792 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.354 -0.037 4.158 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.643 0.558 4.003 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.549 1.652 2.941 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.606 -0.541 3.558 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.076 1.140 5.348 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 20 ATOM 15 C LIG 1 -2.689 1.982 9.457 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.526 1.335 9.877 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -1.029 0.253 9.150 0.00 0.00 +0.030 A ATOM 18 I LIG 1 0.704 -0.709 9.775 0.00 0.00 -0.043 I ATOM 19 C LIG 1 -1.693 -0.181 8.003 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -2.856 0.466 7.583 0.00 0.00 -0.019 A ATOM 21 C LIG 1 -3.353 1.547 8.310 0.00 0.00 -0.004 A ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1185 REMARK Name = DCSD001335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.034 A ATOM 5 BR LIG 1 4.282 -2.458 2.978 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.006 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.390 2.143 3.679 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.270 2.941 4.244 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.258 1.798 3.366 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.947 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.813 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.870 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1186 REMARK Name = DCSD001336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.034 A ATOM 5 BR LIG 1 4.282 -2.458 2.978 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.006 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.390 2.143 3.679 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.270 2.941 4.244 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.258 1.798 3.366 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.947 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.813 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.870 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1187 REMARK Name = DCSD001337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.216 C BRANCH 9 10 ATOM 10 N LIG 1 5.325 -2.098 0.614 0.00 0.00 -0.116 NA ATOM 11 H1 LIG 1 6.064 -2.744 0.423 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.485 -1.251 1.122 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.753 -3.708 -0.463 0.00 0.00 +0.386 C ATOM 14 OXT LIG 1 3.763 -4.005 -1.690 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 3.521 -4.449 0.537 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1188 REMARK Name = DCSD001338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 CA LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.216 C BRANCH 10 11 ATOM 11 N LIG 1 5.325 -2.098 0.613 0.00 0.00 -0.116 NA ATOM 12 H1 LIG 1 6.064 -2.745 0.422 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 5.486 -1.252 1.121 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 3.752 -3.708 -0.462 0.00 0.00 +0.386 C ATOM 15 OXT LIG 1 3.761 -4.006 -1.690 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 3.520 -4.449 0.537 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 1189 REMARK Name = DCSD001339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.244 0.761 -3.157 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.006 A ATOM 3 C LIG 1 3.221 0.923 -4.468 0.00 0.00 +0.001 A ATOM 4 C LIG 1 3.909 0.452 -5.587 0.00 0.00 +0.042 A ATOM 5 C LIG 1 5.264 0.135 -5.490 0.00 0.00 +0.196 A ATOM 6 C LIG 1 5.931 0.289 -4.275 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 5.935 -0.324 -6.582 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 5.339 -0.377 -7.346 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 N LIG 1 2.106 0.670 -1.644 0.00 0.00 -0.116 NA ATOM 11 H LIG 1 2.269 -0.318 -1.736 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.334 1.014 -1.100 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 2.616 3.001 -2.255 0.00 0.00 +0.339 C ATOM 14 O LIG 1 1.423 3.281 -2.205 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 3.615 3.881 -2.547 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 3.203 5.226 -2.809 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 1190 REMARK Name = DCSD001340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.065 A ATOM 3 I LIG 1 4.511 -2.473 -0.459 0.00 0.00 -0.039 I ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.156 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.065 A ATOM 6 I LIG 1 1.679 -1.080 4.764 0.00 0.00 -0.039 I ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.019 A ENDROOT BRANCH 4 9 ATOM 9 O LIG 1 3.894 -2.232 2.708 0.00 0.00 -0.453 OA BRANCH 9 10 ATOM 10 C LIG 1 3.779 -3.578 3.003 0.00 0.00 +0.146 A ATOM 11 C LIG 1 4.785 -4.223 3.722 0.00 0.00 +0.046 A ATOM 12 C LIG 1 4.668 -5.581 4.021 0.00 0.00 +0.072 A ATOM 13 I LIG 1 6.209 -6.492 5.102 0.00 0.00 -0.039 I ATOM 14 C LIG 1 3.544 -6.293 3.601 0.00 0.00 +0.206 A ATOM 15 C LIG 1 2.538 -5.648 2.882 0.00 0.00 +0.072 A ATOM 16 I LIG 1 0.830 -6.662 2.225 0.00 0.00 -0.039 I ATOM 17 C LIG 1 2.655 -4.290 2.583 0.00 0.00 +0.046 A BRANCH 14 18 ATOM 18 O LIG 1 3.430 -7.622 3.894 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 2.600 -7.970 3.535 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 9 10 ENDBRANCH 4 9 BRANCH 8 20 ATOM 20 C LIG 1 -0.301 0.172 -0.210 0.00 0.00 +0.057 C BRANCH 20 21 ATOM 21 CA LIG 1 -1.430 -0.804 -0.561 0.00 0.00 +0.199 C BRANCH 21 22 ATOM 22 N LIG 1 -2.502 -0.074 -1.287 0.00 0.00 -0.120 NA ATOM 23 H1 LIG 1 -3.094 -0.612 -1.862 0.00 0.00 +0.000 HD ATOM 24 H2 LIG 1 -2.684 0.850 -0.997 0.00 0.00 +0.000 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 -1.071 -1.946 -1.522 0.00 0.00 +0.382 C ATOM 26 OXT LIG 1 -1.329 -3.115 -1.121 0.00 0.00 -0.244 OA ATOM 27 O LIG 1 -0.549 -1.571 -2.611 0.00 0.00 -0.244 OA ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7 ENDMDL MODEL 1191 REMARK Name = DCSD001341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.004 -1.054 -3.921 0.00 0.00 +0.291 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.384 -0.994 -2.450 0.00 0.00 +0.351 C ATOM 3 O LIG 1 1.534 -0.965 -2.031 0.00 0.00 -0.247 OA BRANCH 2 4 ATOM 4 O LIG 1 -0.746 -0.954 -1.684 0.00 0.00 -0.451 OA BRANCH 4 5 ATOM 5 C LIG 1 -0.531 -0.871 -0.272 0.00 0.00 +0.169 C ATOM 6 C LIG 1 -0.417 -2.275 0.301 0.00 0.00 +0.047 C ATOM 7 C LIG 1 -1.672 -0.090 0.363 0.00 0.00 +0.047 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 O LIG 1 1.202 -0.972 -4.682 0.00 0.00 -0.208 OA ATOM 9 H LIG 1 1.621 -0.126 -4.455 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 -0.735 -2.334 -4.316 0.00 0.00 +0.291 C BRANCH 10 11 ATOM 11 O LIG 1 -2.110 -2.182 -3.982 0.00 0.00 -0.208 OA ATOM 12 H LIG 1 -2.563 -2.981 -4.295 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -0.223 -3.581 -3.614 0.00 0.00 +0.351 C ATOM 14 O LIG 1 -0.882 -4.262 -2.839 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 1.064 -3.829 -3.999 0.00 0.00 -0.451 OA BRANCH 15 16 ATOM 16 C LIG 1 1.664 -4.996 -3.428 0.00 0.00 +0.169 C ATOM 17 C LIG 1 3.159 -4.765 -3.273 0.00 0.00 +0.047 C ATOM 18 C LIG 1 1.365 -6.197 -4.312 0.00 0.00 +0.047 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 1192 REMARK Name = DCSD001342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 -4.425 -2.383 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 +0.002 A ATOM 4 C LIG 1 3.724 -4.315 -4.145 0.00 0.00 +0.075 A ATOM 5 C LIG 1 2.430 -4.478 -4.638 0.00 0.00 +0.290 A ATOM 6 C LIG 1 1.349 -4.533 -3.757 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.211 -4.587 -6.037 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.196 -4.535 -6.812 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.039 -4.732 -6.460 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 16 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 6 ENDMDL MODEL 1193 REMARK Name = DCSD001343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.967 0.939 0.598 0.00 0.00 -0.020 OA ATOM 2 S LIG 1 0.000 0.000 0.000 0.00 0.00 +0.267 S ATOM 3 O LIG 1 -0.586 0.603 -1.211 0.00 0.00 -0.113 OA ATOM 4 O LIG 1 -1.070 -0.288 0.972 0.00 0.00 -0.113 OA ATOM 5 O LIG 1 0.689 -1.253 -0.358 0.00 0.00 -0.020 OA ENDROOT TORSDOF 0 ENDMDL MODEL 1194 REMARK Name = DCSD001344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.528 -2.038 -0.871 0.00 0.00 +0.085 C ATOM 2 N LIG 1 0.353 -0.991 -0.159 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.271 0.005 0.381 0.00 0.00 +0.252 C ATOM 4 O LIG 1 1.785 0.991 -0.529 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 1.117 2.239 -0.274 0.00 0.00 +0.184 C ATOM 6 C LIG 1 0.738 2.198 1.201 0.00 0.00 +0.226 C ATOM 7 C LIG 1 0.377 0.740 1.396 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.007 0.518 1.050 0.00 0.00 -0.444 OA ATOM 9 C LIG 1 -1.067 -0.572 0.243 0.00 0.00 +0.304 C ATOM 10 N LIG 1 -2.160 -1.141 -0.125 0.00 0.00 -0.175 NA ATOM 11 C LIG 1 -2.034 -2.232 -0.949 0.00 0.00 +0.190 C ATOM 12 N LIG 1 -3.097 -2.771 -1.447 0.00 0.00 -0.127 NA ATOM 13 H LIG 1 -3.918 -2.244 -1.137 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.679 -2.825 -1.256 0.00 0.00 +0.059 C ENDROOT BRANCH 6 15 ATOM 15 O LIG 1 1.854 2.495 2.031 0.00 0.00 -0.216 OA ATOM 16 H LIG 1 1.577 2.317 2.945 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 5 17 ATOM 17 C LIG 1 2.021 3.384 -0.692 0.00 0.00 +0.214 C BRANCH 17 18 ATOM 18 O LIG 1 2.288 3.274 -2.081 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 2.867 4.018 -2.317 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 3 ENDMDL MODEL 1195 REMARK Name = DCSD001345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.218 0.906 -0.431 0.00 0.00 +0.152 A ATOM 2 N LIG 1 -1.235 1.131 -1.202 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -1.167 0.001 -2.175 0.00 0.00 +0.182 C ATOM 4 N LIG 1 0.009 -0.826 -1.802 0.00 0.00 -0.269 N ATOM 5 C LIG 1 0.551 -0.285 -0.785 0.00 0.00 +0.170 A ATOM 6 N LIG 1 1.642 -0.649 -0.068 0.00 0.00 -0.192 NA ATOM 7 C LIG 1 1.967 0.121 0.951 0.00 0.00 +0.259 A ATOM 8 N LIG 1 1.277 1.273 1.345 0.00 0.00 -0.191 NA ATOM 9 C LIG 1 0.218 1.709 0.726 0.00 0.00 +0.193 A ENDROOT BRANCH 4 10 ATOM 10 C1* LIG 1 0.419 -2.033 -2.518 0.00 0.00 +0.241 C ATOM 11 O4* LIG 1 1.073 -3.051 -1.738 0.00 0.00 -0.331 OA ATOM 12 C4* LIG 1 2.335 -3.360 -2.349 0.00 0.00 +0.183 C ATOM 13 C3* LIG 1 2.217 -2.894 -3.788 0.00 0.00 +0.216 C ATOM 14 C2* LIG 1 1.388 -1.637 -3.627 0.00 0.00 +0.234 C BRANCH 13 15 ATOM 15 O3* LIG 1 3.480 -2.602 -4.356 0.00 0.00 -0.217 OA ATOM 16 H3* LIG 1 3.929 -1.984 -3.754 0.00 0.00 +0.000 HD ENDBRANCH 13 15 BRANCH 14 17 ATOM 17 O2* LIG 1 0.712 -1.334 -4.837 0.00 0.00 -0.215 OA ATOM 18 H2* LIG 1 0.139 -2.092 -5.039 0.00 0.00 +0.000 HD ENDBRANCH 14 17 BRANCH 12 19 ATOM 19 C5* LIG 1 2.614 -4.847 -2.216 0.00 0.00 +0.214 C BRANCH 19 20 ATOM 20 O5* LIG 1 2.715 -5.173 -0.839 0.00 0.00 -0.218 OA ATOM 21 H5* LIG 1 2.893 -6.127 -0.787 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 4 10 BRANCH 7 22 ATOM 22 N LIG 1 3.070 -0.218 1.701 0.00 0.00 -0.086 N ATOM 23 H LIG 1 3.576 -1.030 1.444 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 3.309 0.365 2.466 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 25 ATOM 25 N LIG 1 -0.500 2.822 1.056 0.00 0.00 -0.105 N ATOM 26 H LIG 1 -0.205 3.365 1.838 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -1.296 3.056 0.504 0.00 0.00 +0.000 HD ENDBRANCH 9 25 TORSDOF 7 ENDMDL MODEL 1196 REMARK Name = DCSD001346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.014 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.328 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.264 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.773 -1.109 4.097 0.00 0.00 +0.084 N ATOM 8 O LIG 1 1.231 -2.083 4.672 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.291 -0.161 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.301 0.083 2.590 0.00 0.00 -0.280 OA ATOM 11 H LIG 1 -0.922 0.447 1.941 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 2 12 ATOM 12 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 12 13 ATOM 13 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 5.459 -3.613 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 4.736 -4.620 1.557 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 6 ENDMDL MODEL 1197 REMARK Name = DCSD001347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1198 REMARK Name = DCSD001348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.533 -1.654 2.769 0.00 0.00 +0.202 A ATOM 2 N LIG 1 4.320 -1.033 3.730 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 4.001 0.136 4.207 0.00 0.00 +0.192 A ATOM 4 C LIG 1 2.764 0.734 3.659 0.00 0.00 +0.152 A ATOM 5 N LIG 1 2.251 1.883 3.965 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 1.028 1.938 3.110 0.00 0.00 +0.182 C ATOM 7 BR LIG 1 -0.538 2.150 4.238 0.00 0.00 -0.008 Br ATOM 8 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.266 N ATOM 9 C LIG 1 2.004 -0.012 2.653 0.00 0.00 +0.170 A ATOM 10 N LIG 1 2.429 -1.226 2.220 0.00 0.00 -0.205 NA ENDROOT BRANCH 8 11 ATOM 11 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 12 O4* LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 13 C4* LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 14 C3* LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 15 C2* LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 14 16 ATOM 16 O3* LIG 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 15 18 ATOM 18 O2* LIG 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 13 20 ATOM 20 C5* LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* LIG 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* LIG 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 8 11 BRANCH 3 23 ATOM 23 N LIG 1 4.700 0.835 5.150 0.00 0.00 -0.105 N ATOM 24 H LIG 1 5.533 0.433 5.520 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 4.354 1.724 5.437 0.00 0.00 +0.000 HD ENDBRANCH 3 23 TORSDOF 6 ENDMDL MODEL 1199 REMARK Name = DCSD001349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.193 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.419 0.126 4.787 0.00 0.00 +0.282 C ATOM 9 O LIG 1 2.074 1.280 4.544 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 3.466 -0.193 5.626 0.00 0.00 -0.086 N ATOM 11 H LIG 1 3.993 0.533 6.099 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.754 -1.150 5.798 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 0.385 -1.171 4.654 0.00 0.00 -0.118 NA ATOM 14 H LIG 1 -0.270 -1.732 4.149 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.192 -0.832 5.574 0.00 0.00 +0.000 HD ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1200 REMARK Name = DCSD001350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.335 C ATOM 2 O LIG 1 -1.103 -0.343 3.599 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.448 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.490 -0.059 0.975 0.00 0.00 +0.209 C ATOM 5 C LIG 1 0.167 0.027 -0.386 0.00 0.00 +0.051 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 N LIG 1 0.715 -0.957 5.559 0.00 0.00 -0.205 NA ATOM 8 H LIG 1 0.004 -1.694 5.639 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.814 -1.283 6.470 0.00 0.00 +0.108 C ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1201 REMARK Name = DCSD001351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -7.991 -10.214 -2.238 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -7.481 -10.858 -3.365 0.00 0.00 +0.140 A ATOM 29 F LIG 1 -8.251 -11.709 -4.056 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -6.170 -10.614 -3.775 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -5.369 -9.726 -3.057 0.00 0.00 -0.002 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1202 REMARK Name = DCSD001352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.036 -0.027 -2.121 0.00 0.00 +0.306 P ATOM 2 BR LIG 1 0.566 0.468 -3.483 0.00 0.00 +0.205 Br ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -2.443 -3.368 -3.665 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -1.690 -2.048 -3.761 0.00 0.00 -0.393 C ATOM 5 N LIG 1 -1.556 -1.570 -2.385 0.00 0.00 -0.116 NA ATOM 6 C LIG 1 -2.740 -2.055 -1.682 0.00 0.00 -0.393 C ATOM 7 C LIG 1 -2.907 -3.461 -2.221 0.00 0.00 +0.023 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.517 0.093 -0.559 0.00 0.00 -0.116 NA ATOM 9 C LIG 1 0.391 -0.920 -0.028 0.00 0.00 +0.117 C ATOM 10 C LIG 1 0.657 -0.436 1.383 0.00 0.00 +0.023 C ATOM 11 C LIG 1 0.639 1.080 1.270 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -0.004 1.376 -0.078 0.00 0.00 +0.117 C ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -2.307 1.001 -2.335 0.00 0.00 -0.116 NA ATOM 14 C LIG 1 -2.054 2.348 -2.847 0.00 0.00 +0.646 C ATOM 15 C LIG 1 -3.358 3.111 -2.658 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -4.238 2.199 -1.818 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.283 1.165 -1.259 0.00 0.00 -0.393 C ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1203 REMARK Name = DCSD001353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.716 -2.168 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 -0.176 1.612 3.006 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 -1.389 2.143 3.680 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 -2.257 1.799 3.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.814 2.768 3.611 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 0.872 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 1204 REMARK Name = DCSD001354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.716 -2.168 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 -0.176 1.612 3.006 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 -1.389 2.143 3.680 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 -2.257 1.799 3.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.814 2.768 3.611 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 0.872 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 1205 REMARK Name = DCSD001356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.071 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.014 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.932 -2.258 2.736 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.874 -2.267 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.893 -2.769 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 -0.175 1.612 3.006 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 -1.388 2.144 3.680 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -2.256 1.800 3.367 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 1.815 2.768 3.610 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 0.873 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 5 ENDMDL MODEL 1206 REMARK Name = DCSD001357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1207 REMARK Name = DCSD001358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.793 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.019 A ATOM 17 C LIG 1 -6.079 0.072 6.451 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -7.267 0.614 6.941 0.00 0.00 +0.075 A ATOM 19 C LIG 1 -7.228 1.665 7.858 0.00 0.00 +0.290 A ATOM 20 C LIG 1 -6.002 2.174 8.284 0.00 0.00 +0.075 A BRANCH 19 21 ATOM 21 N LIG 1 -8.438 2.216 8.357 0.00 0.00 +0.081 N ATOM 22 O LIG 1 -9.531 1.744 7.960 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -8.381 3.161 9.180 0.00 0.00 -0.576 OA ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1208 REMARK Name = DCSD001359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.036 -0.027 -2.121 0.00 0.00 +0.338 P ATOM 2 CL LIG 1 0.309 0.795 -3.364 0.00 0.00 +0.153 Cl ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -1.790 -3.472 -3.879 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -1.311 -2.027 -3.890 0.00 0.00 -0.392 C ATOM 5 N LIG 1 -1.249 -1.621 -2.486 0.00 0.00 -0.111 NA ATOM 6 C LIG 1 -2.303 -2.374 -1.810 0.00 0.00 -0.392 C ATOM 7 C LIG 1 -2.201 -3.748 -2.442 0.00 0.00 +0.023 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.517 0.093 -0.559 0.00 0.00 -0.111 NA ATOM 9 C LIG 1 0.584 -0.753 -0.105 0.00 0.00 +0.117 C ATOM 10 C LIG 1 0.780 -0.316 1.333 0.00 0.00 +0.023 C ATOM 11 C LIG 1 0.462 1.170 1.322 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -0.256 1.418 0.003 0.00 0.00 +0.117 C ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -2.486 0.745 -2.258 0.00 0.00 -0.111 NA ATOM 14 C LIG 1 -2.509 2.146 -2.680 0.00 0.00 +0.646 C ATOM 15 C LIG 1 -3.932 2.626 -2.433 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -4.603 1.508 -1.652 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.455 0.645 -1.169 0.00 0.00 -0.392 C ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1209 REMARK Name = DCSD001360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.964 -7.053 0.222 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.338 -7.375 -0.941 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.223 -7.609 1.328 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.537 -4.715 1.291 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -6.821 -4.066 0.860 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -8.043 -4.584 1.288 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -9.235 -3.981 0.888 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -9.206 -2.860 0.059 0.00 0.00 +0.290 A ATOM 29 C LIG 1 -7.984 -2.342 -0.370 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -6.792 -2.945 0.030 0.00 0.00 +0.002 A BRANCH 28 31 ATOM 31 N LIG 1 -10.420 -2.247 -0.349 0.00 0.00 +0.081 N ATOM 32 O LIG 1 -11.508 -2.729 0.048 0.00 0.00 +0.042 OA ATOM 33 O LIG 1 -10.371 -1.239 -1.096 0.00 0.00 -0.576 OA ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 1210 REMARK Name = DCSD001361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.035 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.351 -0.621 0.835 0.00 0.00 +0.028 C BRANCH 2 6 ATOM 3 C LIG 1 -0.589 1.865 4.333 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.369 2.129 3.353 0.00 0.00 -0.000 A ATOM 5 C LIG 1 0.446 1.322 2.218 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.435 0.251 2.062 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.392 -0.013 3.042 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.469 0.794 4.177 0.00 0.00 -0.000 A ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 0.637 -2.756 -0.229 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 N LIG 1 1.457 -3.909 0.073 0.00 0.00 -0.121 NA ATOM 11 H1 LIG 1 1.454 -4.271 1.009 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 1.843 -4.438 -0.687 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 1.149 -2.072 -1.507 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 0.366 -2.091 -2.497 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 2.300 -1.557 -1.403 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1211 REMARK Name = DCSD001362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.863 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.041 -4.234 -1.193 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.200 -5.206 -1.162 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.462 -3.613 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.766 -4.685 0.752 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.740 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.738 -4.618 1.559 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1212 REMARK Name = DCSD001363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.193 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.196 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.191 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.191 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.196 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.994 1.729 4.090 0.00 0.00 -0.105 N ATOM 8 H LIG 1 0.758 1.725 5.058 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.806 2.193 3.745 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 -2.636 -1.171 3.329 0.00 0.00 -0.086 N ATOM 11 H LIG 1 -2.885 -1.066 4.290 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.208 -1.691 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 N LIG 1 0.101 -0.002 -0.320 0.00 0.00 -0.105 N ATOM 14 H LIG 1 -0.502 -0.535 -0.908 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.856 0.535 -0.686 0.00 0.00 +0.000 HD ENDBRANCH 6 13 BRANCH 1 16 ATOM 16 N LIG 1 1.671 1.583 1.375 0.00 0.00 -0.024 NA ATOM 17 O LIG 1 1.393 2.724 0.983 0.00 0.00 -0.143 OA ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 1213 REMARK Name = DCSD001364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 -0.010 0.600 0.00 0.00 +0.177 C ATOM 2 N LIG 1 -1.534 0.163 0.944 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -2.180 0.392 -0.266 0.00 0.00 +0.200 C ATOM 4 BR LIG 1 -4.029 0.706 -0.306 0.00 0.00 -0.006 Br ATOM 5 N LIG 1 -1.456 0.379 -1.350 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.859 -0.289 1.451 0.00 0.00 +0.304 C ATOM 7 O LIG 1 0.743 -0.390 2.657 0.00 0.00 -0.263 OA ATOM 8 N LIG 1 1.992 -0.400 0.660 0.00 0.00 -0.150 N ATOM 9 H LIG 1 2.865 -0.596 1.141 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.060 -0.270 -0.749 0.00 0.00 +0.373 C ATOM 11 O LIG 1 3.152 -0.397 -1.307 0.00 0.00 -0.242 OA ATOM 12 N LIG 1 0.905 -0.004 -1.481 0.00 0.00 -0.170 NA ATOM 13 C LIG 1 -0.211 0.120 -0.854 0.00 0.00 +0.192 C ENDROOT TORSDOF 0 ENDMDL MODEL 1214 REMARK Name = DCSD001365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.216 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.293 -2.331 4.721 0.00 0.00 -0.116 NA ATOM 9 H1 LIG 1 2.634 -2.321 5.662 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 2.124 -3.188 4.234 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.438 0.159 4.728 0.00 0.00 +0.386 C ATOM 12 OXT LIG 1 1.720 0.915 5.441 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 3.656 0.282 4.409 0.00 0.00 -0.244 OA ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1215 REMARK Name = DCSD001367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.154 N ATOM 3 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA BRANCH 2 6 ATOM 6 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.223 C BRANCH 6 10 ATOM 7 C LIG 1 -4.651 -7.994 -4.242 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -4.606 -6.941 -3.329 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -4.467 -7.205 -1.966 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -4.375 -8.523 -1.517 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -4.420 -9.576 -2.431 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.559 -9.312 -3.793 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -5.616 -8.958 0.585 0.00 0.00 +0.389 C ATOM 14 OXT LIG 1 -5.873 -10.078 1.111 0.00 0.00 -0.243 OA ATOM 15 O LIG 1 -6.351 -7.932 0.493 0.00 0.00 -0.243 OA ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 17 ATOM 17 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 19 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 1216 REMARK Name = DCSD001368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O LIG 1 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.602 -0.673 -1.117 0.00 0.00 -0.154 N ATOM 4 H LIG 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 8.491 -1.794 -1.958 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.632 -2.370 -2.895 0.00 0.00 -0.000 A ATOM 9 C LIG 1 6.395 -1.782 -3.160 0.00 0.00 -0.001 A ATOM 10 C LIG 1 6.016 -0.620 -2.489 0.00 0.00 +0.021 A ATOM 11 C LIG 1 6.875 -0.045 -1.552 0.00 0.00 -0.001 A ATOM 12 C LIG 1 8.112 -0.632 -1.287 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 0.190 -0.390 -1.003 0.00 0.00 +0.223 C BRANCH 13 14 ATOM 14 C LIG 1 -0.070 1.081 -0.770 0.00 0.00 +0.008 A ATOM 15 C LIG 1 0.799 1.825 0.028 0.00 0.00 -0.002 A ATOM 16 C LIG 1 0.559 3.182 0.244 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.550 3.795 -0.338 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.419 3.052 -1.136 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.179 1.695 -1.352 0.00 0.00 -0.002 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -0.517 -1.203 0.087 0.00 0.00 +0.389 C ATOM 21 OXT LIG 1 -1.399 -2.016 -0.309 0.00 0.00 -0.243 OA ATOM 22 O LIG 1 -0.131 -0.955 1.266 0.00 0.00 -0.243 OA ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1217 REMARK Name = DCSD001369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.105 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.370 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.174 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.065 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.005 1.735 4.074 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.781 1.740 5.045 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.814 2.194 3.716 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 -2.607 -1.154 3.316 0.00 0.00 -0.243 OA ATOM 11 H LIG 1 -3.029 -1.643 2.598 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 6 12 ATOM 12 C LIG 1 1.751 1.625 1.302 0.00 0.00 +0.213 C BRANCH 12 13 ATOM 13 O LIG 1 2.945 1.199 1.951 0.00 0.00 -0.215 OA ATOM 14 H LIG 1 3.672 1.703 1.552 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 1218 REMARK Name = DCSD001370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O LIG 1 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.602 -0.673 -1.117 0.00 0.00 -0.154 N ATOM 4 H LIG 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 8.491 -1.794 -1.958 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.632 -2.370 -2.895 0.00 0.00 -0.000 A ATOM 9 C LIG 1 6.395 -1.782 -3.160 0.00 0.00 -0.001 A ATOM 10 C LIG 1 6.016 -0.620 -2.489 0.00 0.00 +0.021 A ATOM 11 C LIG 1 6.875 -0.045 -1.552 0.00 0.00 -0.001 A ATOM 12 C LIG 1 8.112 -0.632 -1.287 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 0.190 -0.390 -1.003 0.00 0.00 +0.223 C BRANCH 13 14 ATOM 14 C LIG 1 -0.070 1.081 -0.770 0.00 0.00 +0.008 A ATOM 15 C LIG 1 0.799 1.825 0.028 0.00 0.00 -0.002 A ATOM 16 C LIG 1 0.559 3.182 0.244 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.550 3.795 -0.338 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.419 3.052 -1.136 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.179 1.695 -1.352 0.00 0.00 -0.002 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -0.517 -1.203 0.087 0.00 0.00 +0.389 C ATOM 21 OXT LIG 1 -1.399 -2.016 -0.309 0.00 0.00 -0.243 OA ATOM 22 O LIG 1 -0.131 -0.955 1.266 0.00 0.00 -0.243 OA ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1219 REMARK Name = DCSD001371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.128 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.212 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.769 -1.107 4.087 0.00 0.00 -0.125 N ATOM 8 H LIG 1 0.972 -0.738 4.564 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.498 -1.580 4.580 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.299 0.081 2.594 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 -0.923 0.446 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 2 12 ATOM 12 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 12 13 ATOM 13 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 5.037 -4.235 -1.196 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 5.197 -5.207 -1.165 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 5.458 -3.613 -1.834 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 2.737 -5.419 0.794 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 4.736 -4.620 1.556 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 6 ENDMDL MODEL 1220 REMARK Name = DCSD001372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 1.584 -1.359 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.949 2.094 -0.280 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 0.258 1.078 0.138 0.00 0.00 +0.187 A ATOM 4 N LIG 1 -0.637 0.879 1.149 0.00 0.00 -0.196 N ATOM 5 H LIG 1 -0.885 1.641 1.772 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.202 -0.364 1.316 0.00 0.00 +0.227 A ATOM 7 CL LIG 1 -2.312 -0.513 2.611 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.959 -1.413 0.579 0.00 0.00 -0.197 NA ATOM 9 C LIG 1 -0.042 -1.264 -0.480 0.00 0.00 +0.193 A ATOM 10 C LIG 1 0.562 -0.078 -0.720 0.00 0.00 +0.153 A ATOM 11 N LIG 1 1.468 0.330 -1.657 0.00 0.00 -0.218 NA ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 0.258 -2.332 -1.296 0.00 0.00 -0.105 N ATOM 13 H LIG 1 -0.188 -3.197 -1.113 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.908 -2.187 -2.029 0.00 0.00 +0.000 HD ENDBRANCH 9 12 TORSDOF 1 ENDMDL MODEL 1221 REMARK Name = DCSD001373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.793 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.019 A ATOM 17 C LIG 1 -6.079 0.072 6.451 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -7.267 0.614 6.941 0.00 0.00 +0.075 A ATOM 19 C LIG 1 -7.228 1.665 7.858 0.00 0.00 +0.290 A ATOM 20 C LIG 1 -6.002 2.174 8.284 0.00 0.00 +0.075 A BRANCH 19 21 ATOM 21 N LIG 1 -8.438 2.216 8.357 0.00 0.00 +0.081 N ATOM 22 O LIG 1 -9.531 1.744 7.960 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -8.381 3.161 9.180 0.00 0.00 -0.576 OA ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1222 REMARK Name = DCSD001374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1223 REMARK Name = DCSD001375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1224 REMARK Name = DCSD001376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.143 1.653 3.138 0.00 0.00 +0.182 C ATOM 2 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.159 -0.254 2.607 0.00 0.00 +0.170 C ATOM 4 N LIG 1 2.515 -1.375 2.101 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 3.667 -1.866 2.682 0.00 0.00 +0.227 C ATOM 6 CL LIG 1 4.220 -3.370 2.063 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 4.363 -1.312 3.634 0.00 0.00 -0.197 NA ATOM 8 C LIG 1 3.943 -0.089 4.160 0.00 0.00 +0.193 C ATOM 9 C LIG 1 2.830 0.479 3.666 0.00 0.00 +0.152 C ATOM 10 N LIG 1 2.256 1.562 3.970 0.00 0.00 -0.219 NA ENDROOT BRANCH 2 11 ATOM 11 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 12 O4* LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 13 C4* LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 14 C3* LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 15 C2* LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 14 16 ATOM 16 O3* LIG 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 15 18 ATOM 18 O2* LIG 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 13 20 ATOM 20 C5* LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* LIG 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* LIG 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 2 11 BRANCH 8 23 ATOM 23 N LIG 1 4.645 0.534 5.165 0.00 0.00 -0.105 N ATOM 24 H LIG 1 5.462 0.088 5.508 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 4.305 1.401 5.504 0.00 0.00 +0.000 HD ENDBRANCH 8 23 TORSDOF 6 ENDMDL MODEL 1225 REMARK Name = DCSD001377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.661 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.785 -6.773 -1.732 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.960 -7.994 0.190 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.890 -5.337 1.527 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 -6.935 -4.323 1.157 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -6.626 -2.963 1.175 0.00 0.00 -0.026 A ATOM 27 C LIG 1 -5.262 -2.488 1.558 0.00 0.00 +0.031 C ATOM 28 C LIG 1 -7.597 -2.023 0.831 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -8.877 -2.442 0.470 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -9.916 -1.436 0.104 0.00 0.00 +0.031 C ATOM 31 C LIG 1 -9.187 -3.802 0.453 0.00 0.00 -0.009 A ATOM 32 C LIG 1 -8.216 -4.743 0.796 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -8.572 -6.193 0.768 0.00 0.00 +0.031 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1226 REMARK Name = DCSD001378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.156 -2.841 2.052 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.165 -3.870 2.181 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.067 -4.710 1.620 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.250 -3.774 3.023 0.00 0.00 +0.421 C ATOM 5 O LIG 1 2.505 -2.827 3.760 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.014 -4.902 2.917 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 4.185 -4.943 3.741 0.00 0.00 +0.138 C ATOM 8 C LIG 1 5.092 -3.776 3.356 0.00 0.00 +0.044 C ATOM 9 C LIG 1 4.884 -6.276 3.480 0.00 0.00 +0.044 C ATOM 10 C LIG 1 3.754 -4.839 5.203 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.211 -3.482 1.763 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -2.090 -3.339 2.658 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -1.291 -4.071 0.647 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.038 C BRANCH 14 15 ATOM 15 C LIG 1 -0.341 -0.611 0.849 0.00 0.00 +0.029 C BRANCH 15 19 ATOM 16 C LIG 1 1.010 2.302 -2.008 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.179 1.258 -2.416 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -0.259 0.313 -1.488 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.133 0.411 -0.153 0.00 0.00 -0.022 A ATOM 20 C LIG 1 0.964 1.455 0.254 0.00 0.00 -0.004 A ATOM 21 C LIG 1 1.402 2.401 -0.673 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1227 REMARK Name = DCSD001379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.075 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.334 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.333 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.334 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.008 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.012 -2.211 -0.097 0.00 0.00 +0.085 N ATOM 8 O LIG 1 3.946 -3.418 -0.427 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 5.007 -1.498 -0.366 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.736 -1.090 4.097 0.00 0.00 +0.085 N ATOM 11 O LIG 1 2.240 -0.134 4.733 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 1.180 -2.056 4.670 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 3 13 ATOM 13 O LIG 1 3.892 -2.235 2.709 0.00 0.00 -0.273 OA ATOM 14 H LIG 1 4.560 -2.585 2.101 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 6 15 ATOM 15 C LIG 1 -0.300 0.173 -0.210 0.00 0.00 +0.057 C BRANCH 15 16 ATOM 16 CA LIG 1 -0.068 1.664 -0.483 0.00 0.00 +0.199 C BRANCH 16 17 ATOM 17 N LIG 1 -1.197 2.197 -1.289 0.00 0.00 -0.120 NA ATOM 18 H1 LIG 1 -1.358 3.168 -1.239 0.00 0.00 +0.000 HD ATOM 19 H2 LIG 1 -1.578 1.596 -1.970 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -0.045 2.588 0.743 0.00 0.00 +0.382 C ATOM 21 OXT LIG 1 0.977 3.318 0.873 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 -1.065 2.499 1.487 0.00 0.00 -0.244 OA ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 7 ENDMDL MODEL 1228 REMARK Name = DCSD001380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1229 REMARK Name = DCSD001381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.681 -4.002 4.632 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.182 -3.097 3.691 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.262 -3.555 2.761 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.846 -4.906 2.767 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.169 -5.152 1.659 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.262 -3.775 1.018 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.044 -3.377 -0.054 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.971 -2.045 -0.464 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.129 -1.135 0.197 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.655 -1.539 1.282 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.335 -5.805 3.700 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.582 -2.861 1.689 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.261 -5.343 4.637 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.504 -5.822 0.091 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.064 -6.679 -0.830 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.542 -7.749 -1.137 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.269 -6.208 -1.364 0.00 0.00 -0.234 N ATOM 19 C LIG 1 -4.024 -6.968 -2.355 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 20 C LIG 1 -3.843 -4.932 -0.963 0.00 0.00 +0.211 C BRANCH 20 21 ATOM 21 C LIG 1 -4.743 -5.233 0.223 0.00 0.00 +0.385 C ATOM 22 O LIG 1 -5.958 -4.920 0.069 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -4.163 -5.747 1.221 0.00 0.00 -0.244 OA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1230 REMARK Name = DCSD001382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.167 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.170 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.202 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.061 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 8 F LIG 1 -0.268 0.065 2.611 0.00 0.00 -0.204 F ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.299 0.173 -0.212 0.00 0.00 +0.059 C BRANCH 10 11 ATOM 11 CA LIG 1 -1.429 -0.802 -0.565 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 -2.499 -0.071 -1.292 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 -3.091 -0.609 -1.867 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -2.680 0.853 -1.003 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 -1.070 -1.945 -1.524 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 -1.330 -3.114 -1.121 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 -0.545 -1.572 -2.613 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 9 10 TORSDOF 4 ENDMDL MODEL 1231 REMARK Name = DCSD001384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.064 1.738 -1.730 0.00 0.00 +0.014 C ATOM 2 C LIG 1 2.558 2.071 -1.666 0.00 0.00 +0.013 C ATOM 3 C LIG 1 2.538 3.481 -0.783 0.00 0.00 -0.003 C ATOM 4 C LIG 1 2.030 3.114 0.534 0.00 0.00 -0.000 C ATOM 5 C LIG 1 1.662 1.922 1.062 0.00 0.00 -0.000 C ATOM 6 C LIG 1 1.590 0.573 0.476 0.00 0.00 -0.004 C ATOM 7 C LIG 1 0.257 -0.206 0.994 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -1.201 0.469 0.502 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -2.478 -0.510 0.453 0.00 0.00 -0.007 C ATOM 10 C LIG 1 -2.248 -1.943 -0.392 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -3.203 -3.200 0.017 0.00 0.00 +0.025 C ATOM 12 C LIG 1 -3.347 -3.351 1.555 0.00 0.00 +0.152 C ATOM 13 O LIG 1 -3.867 -4.360 2.087 0.00 0.00 -0.223 OA ATOM 14 C LIG 1 -3.184 -2.168 2.308 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -4.612 -3.011 -0.660 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -2.553 -4.513 -0.560 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -0.826 -2.253 -0.149 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -2.826 -0.956 1.814 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -3.699 0.260 -0.171 0.00 0.00 -0.001 C ATOM 20 C LIG 1 -0.905 1.001 -0.837 0.00 0.00 -0.004 C ATOM 21 C LIG 1 0.249 1.154 -1.525 0.00 0.00 -0.004 C ATOM 22 C LIG 1 0.191 -1.560 0.417 0.00 0.00 -0.001 C ATOM 23 C LIG 1 0.247 -0.279 2.569 0.00 0.00 -0.000 C ATOM 24 C LIG 1 2.886 -0.246 0.847 0.00 0.00 -0.000 C ATOM 25 C LIG 1 3.979 3.762 -0.759 0.00 0.00 +0.000 C ATOM 26 C LIG 1 1.694 4.563 -1.491 0.00 0.00 -0.000 C ATOM 27 C LIG 1 1.642 0.876 -1.156 0.00 0.00 +0.009 C ATOM 28 C LIG 1 4.830 2.813 -1.219 0.00 0.00 +0.004 C ENDROOT BRANCH 1 30 ATOM 29 C LIG 1 5.593 -0.104 -2.096 0.00 0.00 -0.009 C ATOM 30 C LIG 1 4.614 0.697 -2.535 0.00 0.00 -0.044 C ATOM 31 C LIG 1 4.108 0.428 -3.966 0.00 0.00 +0.026 C ENDBRANCH 1 30 TORSDOF 1 ENDMDL MODEL 1232 REMARK Name = DCSD001385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.963 -0.414 2.453 0.00 0.00 +0.078 A ATOM 2 C LIG 1 3.858 0.414 2.258 0.00 0.00 +0.198 A ATOM 3 C LIG 1 3.365 0.628 0.971 0.00 0.00 +0.060 A ATOM 4 C LIG 1 3.978 0.013 -0.121 0.00 0.00 +0.195 A ATOM 5 C LIG 1 5.083 -0.815 0.074 0.00 0.00 +0.042 A ATOM 6 C LIG 1 5.576 -1.028 1.361 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 5.495 -0.652 3.788 0.00 0.00 +0.199 C ATOM 8 O LIG 1 4.784 -1.141 4.676 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 7.440 -0.436 5.297 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.917 -0.261 4.074 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 9.790 0.097 4.693 0.00 0.00 +0.003 A ATOM 12 C LIG 1 8.816 -0.072 5.677 0.00 0.00 +0.000 A ATOM 13 C LIG 1 9.145 0.103 7.021 0.00 0.00 +0.003 A ATOM 14 C LIG 1 10.447 0.448 7.382 0.00 0.00 +0.042 A ATOM 15 C LIG 1 11.421 0.618 6.397 0.00 0.00 +0.196 A ATOM 16 C LIG 1 11.092 0.442 5.053 0.00 0.00 +0.042 A BRANCH 15 17 ATOM 17 O LIG 1 12.692 0.954 6.749 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 12.763 1.040 7.713 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 O LIG 1 3.257 1.016 3.325 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 3.713 0.771 4.145 0.00 0.00 +0.000 HD ENDBRANCH 2 19 BRANCH 4 21 ATOM 21 O LIG 1 3.511 0.210 -1.386 0.00 0.00 -0.287 OA ATOM 22 H LIG 1 4.048 -0.287 -2.023 0.00 0.00 +0.000 HD ENDBRANCH 4 21 BRANCH 3 23 ATOM 23 C LIG 1 2.170 1.522 0.757 0.00 0.00 +0.058 C BRANCH 23 24 ATOM 24 C LIG 1 2.552 2.862 0.193 0.00 0.00 -0.030 C ATOM 25 C LIG 1 2.362 4.076 0.743 0.00 0.00 -0.048 C ATOM 26 C LIG 1 1.685 4.209 2.081 0.00 0.00 +0.026 C ATOM 27 C LIG 1 2.769 5.383 0.122 0.00 0.00 +0.026 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8 ENDMDL MODEL 1233 REMARK Name = DCSD001386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 3.576 3.944 0.00 0.00 +0.196 C ATOM 2 O LIG 1 -2.035 2.291 3.306 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -0.895 1.992 2.606 0.00 0.00 +0.145 A ATOM 4 C LIG 1 0.356 2.542 2.900 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.487 3.459 4.051 0.00 0.00 +0.180 C ATOM 6 O LIG 1 1.565 3.956 4.354 0.00 0.00 -0.291 OA ATOM 7 C LIG 1 1.476 2.195 2.140 0.00 0.00 +0.005 A ATOM 8 C LIG 1 1.342 1.282 1.093 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.098 0.715 0.811 0.00 0.00 +0.195 A ATOM 10 C LIG 1 -1.019 1.065 1.570 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.763 3.680 4.862 0.00 0.00 +0.117 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.131 4.820 4.362 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.265 3.785 4.715 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.584 2.942 5.781 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -4.768 3.134 6.492 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -5.634 4.169 6.138 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -5.316 5.012 5.073 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -6.789 4.357 6.833 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -6.868 3.696 7.539 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 9 20 ATOM 20 O LIG 1 -0.043 -0.183 -0.203 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 -0.965 -0.478 -0.264 0.00 0.00 +0.000 HD ENDBRANCH 9 20 BRANCH 8 22 ATOM 22 C LIG 1 2.545 0.916 0.287 0.00 0.00 +0.055 C BRANCH 22 23 ATOM 23 C LIG 1 3.079 -0.454 0.621 0.00 0.00 -0.030 C ATOM 24 C LIG 1 3.978 -0.787 1.567 0.00 0.00 -0.048 C ATOM 25 C LIG 1 4.588 0.274 2.445 0.00 0.00 +0.026 C ATOM 26 C LIG 1 4.468 -2.179 1.847 0.00 0.00 +0.026 C ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 5 ENDMDL MODEL 1234 REMARK Name = DCSD001387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.739 0.878 0.847 0.00 0.00 -0.004 C ATOM 2 C LIG 1 -4.411 0.175 -0.251 0.00 0.00 -0.023 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -5.476 2.936 -0.333 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -5.076 2.312 0.849 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -4.994 3.045 2.032 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -5.313 4.403 2.034 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -5.714 5.027 0.853 0.00 0.00 +0.196 A ATOM 8 C LIG 1 -5.795 4.294 -0.331 0.00 0.00 +0.042 A BRANCH 7 9 ATOM 9 O LIG 1 -6.025 6.352 0.855 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -5.921 6.721 1.746 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 -4.049 -1.309 -0.328 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -4.001 -2.010 1.050 0.00 0.00 +0.009 C BRANCH 11 13 ATOM 13 C LIG 1 -2.629 -1.404 -0.895 0.00 0.00 -0.023 C ATOM 14 C LIG 1 -2.221 -2.019 -2.012 0.00 0.00 -0.005 C ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 C LIG 1 -5.105 -2.025 -1.230 0.00 0.00 +0.013 C BRANCH 15 16 ATOM 16 C LIG 1 -6.547 -2.019 -0.697 0.00 0.00 +0.026 C BRANCH 16 17 ATOM 17 C LIG 1 -7.460 -2.793 -1.609 0.00 0.00 -0.035 C ATOM 18 C LIG 1 -7.811 -4.089 -1.511 0.00 0.00 -0.048 C ATOM 19 C LIG 1 -7.293 -4.938 -0.381 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -8.731 -4.806 -2.458 0.00 0.00 +0.026 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 2 11 TORSDOF 7 ENDMDL MODEL 1235 REMARK Name = DCSD001392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.665 -5.249 6.460 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.335 -6.508 6.451 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 2.528 -6.500 7.238 0.00 0.00 +0.181 C ATOM 4 C LIG 1 2.192 -6.225 8.707 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.410 -4.918 8.848 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.232 -4.872 7.876 0.00 0.00 +0.254 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -0.298 -3.547 7.875 0.00 0.00 -0.213 OA ATOM 8 H LIG 1 -1.041 -3.549 7.253 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 5 9 ATOM 9 O LIG 1 0.919 -4.825 10.186 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.347 -5.596 10.321 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 4 11 ATOM 11 O LIG 1 3.385 -6.112 9.478 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 3.879 -5.361 9.114 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 3 13 ATOM 13 C LIG 1 3.202 -7.855 7.046 0.00 0.00 +0.177 C BRANCH 13 14 ATOM 14 O LIG 1 3.468 -8.035 5.667 0.00 0.00 -0.326 OA BRANCH 14 15 ATOM 15 C LIG 1 4.100 -9.284 5.410 0.00 0.00 +0.270 C ATOM 16 O LIG 1 5.488 -9.195 5.724 0.00 0.00 -0.326 OA ATOM 17 C LIG 1 6.181 -10.424 5.498 0.00 0.00 +0.183 C ATOM 18 C LIG 1 6.120 -10.802 4.014 0.00 0.00 +0.214 C ATOM 19 C LIG 1 4.670 -10.871 3.533 0.00 0.00 +0.220 C ATOM 20 C LIG 1 3.895 -9.616 3.932 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 O LIG 1 2.509 -9.846 3.683 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 2.255 -10.607 4.226 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 19 23 ATOM 23 O LIG 1 4.670 -10.990 2.109 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 5.151 -11.805 1.903 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 18 25 ATOM 25 O LIG 1 6.803 -9.832 3.224 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 7.717 -9.806 3.547 0.00 0.00 +0.000 HD ENDBRANCH 18 25 BRANCH 17 27 ATOM 27 C LIG 1 5.535 -11.479 6.390 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 6.453 -12.543 6.567 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 6.020 -13.201 7.137 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 1 30 ATOM 30 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.444 OA BRANCH 30 41 ATOM 31 C LIG 1 2.592 -4.175 3.834 0.00 0.00 +0.182 A ATOM 32 O LIG 1 2.602 -3.945 2.467 0.00 0.00 -0.450 OA ATOM 33 C LIG 1 1.436 -3.556 1.861 0.00 0.00 +0.155 A ATOM 34 C LIG 1 0.245 -3.372 2.560 0.00 0.00 +0.116 A ATOM 35 C LIG 1 0.231 -3.601 4.013 0.00 0.00 +0.238 A ATOM 36 O LIG 1 -0.783 -3.450 4.681 0.00 0.00 -0.283 OA ATOM 37 C LIG 1 -0.913 -2.973 1.889 0.00 0.00 +0.205 A ATOM 38 C LIG 1 -0.871 -2.761 0.510 0.00 0.00 +0.084 A ATOM 39 C LIG 1 0.321 -2.944 -0.192 0.00 0.00 +0.202 A ATOM 40 C LIG 1 1.476 -3.342 0.482 0.00 0.00 +0.080 A ATOM 41 C LIG 1 1.514 -4.025 4.625 0.00 0.00 +0.214 A BRANCH 31 43 ATOM 42 C LIG 1 4.507 -5.756 3.894 0.00 0.00 +0.007 A ATOM 43 C LIG 1 3.907 -4.585 4.357 0.00 0.00 +0.041 A ATOM 44 C LIG 1 4.552 -3.802 5.314 0.00 0.00 +0.043 A ATOM 45 C LIG 1 5.798 -4.190 5.808 0.00 0.00 +0.177 A ATOM 46 C LIG 1 6.398 -5.361 5.344 0.00 0.00 +0.229 A ATOM 47 C LIG 1 5.753 -6.144 4.387 0.00 0.00 +0.045 A BRANCH 46 48 ATOM 48 O LIG 1 7.615 -5.750 5.818 0.00 0.00 -0.283 OA ATOM 49 H LIG 1 7.889 -6.580 5.396 0.00 0.00 +0.000 HD ENDBRANCH 46 48 BRANCH 45 50 ATOM 50 O LIG 1 6.419 -3.418 6.743 0.00 0.00 -0.468 OA ATOM 51 C LIG 1 6.143 -3.710 8.111 0.00 0.00 +0.253 C ENDBRANCH 45 50 ENDBRANCH 31 43 BRANCH 39 52 ATOM 52 O LIG 1 0.357 -2.735 -1.536 0.00 0.00 -0.286 OA ATOM 53 H LIG 1 -0.518 -2.465 -1.858 0.00 0.00 +0.000 HD ENDBRANCH 39 52 BRANCH 37 54 ATOM 54 O LIG 1 -2.102 -2.780 2.526 0.00 0.00 -0.286 OA ATOM 55 H LIG 1 -2.006 -2.957 3.475 0.00 0.00 +0.000 HD ENDBRANCH 37 54 ENDBRANCH 30 41 ENDBRANCH 1 30 TORSDOF 18 ENDMDL MODEL 1236 REMARK Name = DCSD001393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.234 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.234 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 O LIG 1 1.770 -1.104 4.037 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 2.560 -1.550 4.382 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.294 0.080 2.602 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -0.922 0.447 1.960 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 1237 REMARK Name = DCSD001395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.221 -1.500 -2.802 0.00 0.00 -0.020 C ATOM 2 C LIG 1 1.542 -1.741 -1.645 0.00 0.00 +0.040 C ATOM 3 C LIG 1 0.315 -1.113 -1.113 0.00 0.00 +0.099 C ATOM 4 N LIG 1 0.063 0.170 -1.954 0.00 0.00 -0.282 N ATOM 5 C LIG 1 0.742 0.413 -3.175 0.00 0.00 +0.248 C ATOM 6 O LIG 1 0.579 1.352 -3.942 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.753 1.000 -1.268 0.00 0.00 +0.094 C ATOM 8 C LIG 1 -1.332 1.286 0.037 0.00 0.00 +0.074 C ATOM 9 C LIG 1 -1.049 -0.071 0.861 0.00 0.00 +0.077 C ATOM 10 N LIG 1 -1.165 0.093 2.467 0.00 0.00 +0.247 N ATOM 11 O LIG 1 -2.430 0.106 2.923 0.00 0.00 -0.773 OA ATOM 12 C LIG 1 -0.452 -1.041 3.044 0.00 0.00 +0.103 C ATOM 13 C LIG 1 0.365 -2.050 2.628 0.00 0.00 +0.061 C ATOM 14 C LIG 1 0.653 -1.847 1.312 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -0.523 1.368 2.774 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -0.252 2.515 2.087 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -0.679 2.366 0.800 0.00 0.00 +0.009 C ATOM 18 C LIG 1 0.373 -0.736 0.382 0.00 0.00 +0.067 C ATOM 19 C LIG 1 1.782 -0.571 -3.416 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 1238 REMARK Name = DCSD001397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.299 2.152 0.579 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.754 0.917 0.325 0.00 0.00 +0.022 A ATOM 3 C LIG 1 0.505 0.429 -0.187 0.00 0.00 +0.019 C ATOM 4 C LIG 1 0.385 -1.029 -0.184 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -0.730 -1.461 0.243 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.400 -1.798 -0.608 0.00 0.00 +0.056 C ATOM 7 C LIG 1 2.620 -1.142 -1.068 0.00 0.00 +0.140 C ATOM 8 C LIG 1 2.729 0.204 -1.070 0.00 0.00 +0.037 C ATOM 9 C LIG 1 1.623 1.036 -0.609 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -1.456 -0.276 0.566 0.00 0.00 +0.095 A ATOM 11 C LIG 1 -2.732 -0.184 1.072 0.00 0.00 +0.077 A ATOM 12 N LIG 1 -3.317 1.008 1.341 0.00 0.00 -0.247 NA ATOM 13 C LIG 1 -3.533 -1.409 1.351 0.00 0.00 +0.054 C ATOM 14 C LIG 1 -2.590 2.135 1.088 0.00 0.00 +0.099 A ENDROOT BRANCH 7 15 ATOM 15 O LIG 1 3.648 -1.950 -1.499 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 4.531 -2.307 -0.462 0.00 0.00 +0.253 C ENDBRANCH 7 15 TORSDOF 1 ENDMDL MODEL 1239 REMARK Name = DCSD001398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.610 -0.330 1.987 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.622 0.571 1.672 0.00 0.00 +0.011 C ATOM 3 C LIG 1 1.756 0.809 0.468 0.00 0.00 +0.071 C ATOM 4 N LIG 1 2.026 -0.331 -0.632 0.00 0.00 -0.279 NA ATOM 5 C LIG 1 0.829 -1.173 -0.624 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -0.529 -1.269 -0.061 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -1.558 -0.618 -1.071 0.00 0.00 +0.071 C ATOM 8 N LIG 1 -1.379 0.956 -1.342 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -0.544 1.447 -0.244 0.00 0.00 +0.069 C ATOM 10 C LIG 1 -2.714 1.573 -1.162 0.00 0.00 +0.072 C ATOM 11 C LIG 1 -3.975 1.183 -0.782 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -4.102 -0.144 -0.484 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -2.965 -0.901 -0.626 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -0.352 -0.340 1.073 0.00 0.00 -0.003 C ATOM 15 C LIG 1 3.131 -1.171 -0.111 0.00 0.00 +0.072 C ATOM 16 C LIG 1 0.250 0.999 0.913 0.00 0.00 +0.038 C ATOM 17 C LIG 1 3.894 -1.261 1.028 0.00 0.00 +0.017 C ENDROOT TORSDOF 0 ENDMDL MODEL 1240 REMARK Name = DCSD001400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.046 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.234 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.234 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.139 -2.246 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 2.557 -1.556 4.381 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 12 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1241 REMARK Name = DCSD001401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.139 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.530 -5.983 -0.993 0.00 0.00 +0.253 C ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 1242 REMARK Name = DCSD001402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 1.744 -1.106 4.495 0.00 0.00 +0.000 P ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.022 -1.387 0.615 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.980 -1.408 2.009 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.662 -0.728 1.948 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.705 -0.707 0.554 0.00 0.00 +0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 3.280 -0.276 5.034 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.881 -0.637 6.240 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.053 -0.003 6.652 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.625 0.991 5.857 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.024 1.351 4.651 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.851 0.718 4.240 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 0.512 0.162 4.956 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.623 -0.199 5.682 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.563 0.769 6.035 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.368 2.099 5.661 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.233 2.460 4.935 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.707 1.492 4.582 0.00 0.00 +0.000 A ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 1243 REMARK Name = DCSD001403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.168 1.167 -1.144 0.00 0.00 +0.190 C ATOM 2 S LIG 1 0.110 2.082 -2.550 0.00 0.00 -0.015 S ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.839 1.688 -0.027 0.00 0.00 -0.119 N ATOM 4 H LIG 1 1.248 2.608 -0.169 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.037 1.151 1.247 0.00 0.00 +0.427 C ATOM 6 O LIG 1 0.638 0.062 1.645 0.00 0.00 -0.224 OA BRANCH 5 7 ATOM 7 O LIG 1 1.756 2.034 2.003 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 2.041 1.621 3.344 0.00 0.00 +0.138 C ATOM 9 C LIG 1 0.719 1.408 4.079 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.851 2.733 4.006 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.850 0.325 3.292 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 N LIG 1 -0.399 -0.101 -0.956 0.00 0.00 -0.119 N ATOM 13 H LIG 1 -0.258 -0.497 -0.031 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.126 -0.909 -1.834 0.00 0.00 +0.427 C ATOM 15 O LIG 1 -1.422 -0.649 -2.995 0.00 0.00 -0.224 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.472 -2.067 -1.194 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.227 -3.007 -1.966 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.538 -2.347 -2.390 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.499 -4.219 -1.077 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.400 -3.410 -3.186 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1244 REMARK Name = DCSD001404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.138 A ATOM 4 F LIG 1 3.869 -2.221 2.703 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 BR LIG 1 -0.698 0.292 2.868 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.073 -2.243 -0.114 0.00 0.00 +0.096 C ATOM 10 BR LIG 1 3.936 -4.182 -0.034 0.00 0.00 -0.075 Br ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 1245 REMARK Name = DCSD001405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.151 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.074 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.202 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.009 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.199 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 9 18 ATOM 18 O LIG 1 -0.230 -0.149 0.026 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 -0.010 -1.089 0.128 0.00 0.00 +0.000 HD ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 1246 REMARK Name = DCSD001406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.202 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.196 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.041 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 8 18 ATOM 18 O LIG 1 2.228 -1.388 0.097 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 3.155 -1.674 0.104 0.00 0.00 +0.000 HD ENDBRANCH 8 18 TORSDOF 2 ENDMDL MODEL 1247 REMARK Name = DCSD001407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.073 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.202 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.006 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.038 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 1248 REMARK Name = DCSD001408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -1.403 0.145 0.00 0.00 +0.104 C ATOM 2 BR LIG 1 -0.275 -2.446 1.769 0.00 0.00 -0.069 Br ATOM 3 C LIG 1 0.861 -0.910 -0.339 0.00 0.00 -0.005 A ATOM 4 C LIG 1 0.929 0.501 -0.265 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -0.329 1.009 0.238 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.740 2.311 0.475 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -2.032 2.523 0.965 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.896 1.443 1.210 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.484 0.132 0.971 0.00 0.00 -0.003 A ATOM 10 C LIG 1 2.077 1.176 -0.648 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.165 0.430 -1.109 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.098 -0.969 -1.184 0.00 0.00 -0.000 A ATOM 13 C LIG 1 1.942 -1.651 -0.798 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -1.198 -0.078 0.486 0.00 0.00 -0.005 A ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 -2.612 -3.755 -2.738 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.875 -3.918 -1.378 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.187 -3.151 -0.438 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.237 -2.220 -0.858 0.00 0.00 -0.005 A ATOM 19 C LIG 1 -0.974 -2.057 -2.218 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.662 -2.824 -3.158 0.00 0.00 -0.000 A ENDBRANCH 1 18 TORSDOF 1 ENDMDL MODEL 1249 REMARK Name = DCSD001409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.791 -1.916 -1.487 0.00 0.00 +0.183 C ATOM 2 C LIG 1 3.420 -1.287 -1.227 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.955 -1.635 0.062 0.00 0.00 -0.001 A ATOM 4 C LIG 1 3.941 -2.476 0.707 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.940 -3.063 1.962 0.00 0.00 -0.000 A ATOM 6 C LIG 1 5.041 -3.842 2.332 0.00 0.00 +0.000 A ATOM 7 C LIG 1 6.121 -4.028 1.454 0.00 0.00 -0.000 A ATOM 8 C LIG 1 6.124 -3.438 0.190 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.728 -1.178 0.514 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.966 -0.369 -0.335 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.430 -0.029 -1.616 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.665 -0.489 -2.074 0.00 0.00 -0.001 A ATOM 13 C LIG 1 5.033 -2.661 -0.172 0.00 0.00 +0.013 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 7.848 0.993 -2.386 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.610 -0.064 -3.266 0.00 0.00 -0.000 A ATOM 16 C LIG 1 6.622 -1.004 -2.975 0.00 0.00 -0.001 A ATOM 17 C LIG 1 5.872 -0.888 -1.805 0.00 0.00 +0.013 A ATOM 18 C LIG 1 6.109 0.169 -0.925 0.00 0.00 -0.001 A ATOM 19 C LIG 1 7.098 1.109 -1.216 0.00 0.00 -0.000 A ENDBRANCH 1 17 BRANCH 1 20 ATOM 20 O LIG 1 4.697 -2.920 -2.501 0.00 0.00 -0.212 OA ATOM 21 H LIG 1 3.994 -3.530 -2.227 0.00 0.00 +0.000 HD ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 1250 REMARK Name = DCSD001410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.329 1.843 -2.075 0.00 0.00 +0.173 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.594 3.581 -3.825 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.112 4.413 -3.086 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 0.181 2.323 -3.450 0.00 0.00 -0.194 N ATOM 5 H LIG 1 -0.296 1.706 -4.086 0.00 0.00 +0.000 HD BRANCH 2 9 ATOM 6 C LIG 1 -0.109 4.579 -7.923 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.058 3.246 -7.549 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.287 2.920 -6.212 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.349 3.928 -5.249 0.00 0.00 +0.055 A ATOM 10 C LIG 1 0.182 5.261 -5.624 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.047 5.587 -6.961 0.00 0.00 +0.000 A ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 -0.949 2.267 -1.350 0.00 0.00 +0.265 C ATOM 13 O LIG 1 -2.026 2.339 -1.935 0.00 0.00 -0.271 OA ATOM 14 N LIG 1 -0.697 2.569 -0.014 0.00 0.00 -0.178 N ATOM 15 H LIG 1 0.264 2.486 0.310 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -1.628 2.995 0.964 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -2.973 3.144 0.628 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -3.890 3.564 1.592 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -3.461 3.835 2.891 0.00 0.00 +0.290 A ATOM 20 C LIG 1 -2.115 3.687 3.227 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -1.199 3.267 2.263 0.00 0.00 +0.023 A BRANCH 19 22 ATOM 22 N LIG 1 -4.394 4.263 3.872 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -5.600 4.391 3.549 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -3.988 4.502 5.035 0.00 0.00 -0.576 OA ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 1 12 BRANCH 1 25 ATOM 25 C LIG 1 0.520 0.319 -2.084 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 1.807 -0.095 -2.806 0.00 0.00 +0.049 C BRANCH 26 27 ATOM 27 C LIG 1 1.990 -1.609 -2.787 0.00 0.00 +0.221 C BRANCH 27 28 ATOM 28 N LIG 1 3.205 -1.962 -3.482 0.00 0.00 -0.086 N ATOM 29 H LIG 1 3.798 -1.233 -3.897 0.00 0.00 +0.000 HD BRANCH 28 30 ATOM 30 C LIG 1 3.644 -3.289 -3.631 0.00 0.00 +0.535 C ATOM 31 N LIG 1 2.894 -4.331 -3.095 0.00 0.00 +0.135 N ATOM 32 H LIG 1 2.028 -4.152 -2.592 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 3.192 -5.299 -3.192 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 N LIG 1 4.822 -3.582 -4.311 0.00 0.00 +0.135 N ATOM 35 H LIG 1 5.152 -4.536 -4.429 0.00 0.00 +0.000 HD ATOM 36 H LIG 1 5.389 -2.840 -4.715 0.00 0.00 +0.000 HD ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 1251 REMARK Name = DCSD001411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.300 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.127 A ATOM 5 CL LIG 1 1.701 -1.080 4.402 0.00 0.00 -0.076 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.953 -2.269 2.702 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.880 -3.491 2.967 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.940 -1.571 3.031 0.00 0.00 -0.576 OA ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 1252 REMARK Name = DCSD001412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 1 -2.139 0.377 0.024 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C CYS A 1 -2.574 -0.722 -0.967 0.00 0.00 +0.383 C ATOM 3 OXT CYS A 1 -2.925 -1.821 -0.450 0.00 0.00 -0.244 OA ATOM 4 O CYS A 1 -2.560 -0.388 -2.186 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N CYS A 1 -3.052 1.500 0.045 0.00 0.00 -0.120 NA ATOM 6 H1 CYS A 1 -4.021 1.336 -0.157 0.00 0.00 +0.000 HD ATOM 7 H2 CYS A 1 -2.746 2.362 0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 8 9 ATOM 9 SG CYS A 1 0.535 -0.476 0.186 0.00 0.00 -0.080 S ATOM 10 HG CYS A 1 1.614 0.297 0.006 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1253 REMARK Name = DCSD001413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.454 OA BRANCH 10 14 ATOM 11 C LIG 1 0.544 2.497 5.909 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.475 1.546 5.981 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.752 0.737 4.879 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.011 0.878 3.706 0.00 0.00 +0.145 A ATOM 15 C LIG 1 1.007 1.828 3.634 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.285 2.637 4.736 0.00 0.00 +0.003 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1254 REMARK Name = DCSD001414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.213 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.120 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 -2.562 -0.355 -0.260 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 -1.915 -1.034 -0.021 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 1255 REMARK Name = DCSD001415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.003 A ATOM 3 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.042 A ATOM 4 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 5 O LIG 1 5.007 -3.369 0.597 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.042 A ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.042 A ATOM 8 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.196 C ATOM 9 O LIG 1 3.726 1.323 2.811 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.003 A ATOM 11 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.042 A ATOM 15 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1256 REMARK Name = DCSD001416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.071 2.459 0.600 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.947 2.228 -0.193 0.00 0.00 +0.003 A ATOM 3 C LIG 1 0.313 0.980 -0.165 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -0.875 0.750 -1.010 0.00 0.00 +0.207 C ATOM 5 O LIG 1 -1.308 1.645 -1.728 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 -1.513 -0.591 -0.953 0.00 0.00 +0.110 C ATOM 7 CL LIG 1 -2.899 -0.797 -1.970 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -1.038 -1.563 -0.164 0.00 0.00 +0.110 C ATOM 9 CL LIG 1 -1.756 -3.136 -0.071 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 0.154 -1.355 0.699 0.00 0.00 +0.207 C ATOM 11 O LIG 1 0.591 -2.240 1.426 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 0.808 -0.033 0.657 0.00 0.00 +0.043 A ATOM 13 C LIG 1 1.937 0.203 1.451 0.00 0.00 +0.003 A ATOM 14 C LIG 1 2.566 1.448 1.421 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1257 REMARK Name = DCSD001417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.636 3.623 0.083 0.00 0.00 +0.000 C ATOM 2 N LIG 1 -2.518 4.698 -0.915 0.00 0.00 +0.000 NA ATOM 3 C LIG 1 -2.182 3.871 -1.901 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -1.920 4.067 -3.071 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -2.258 2.634 -1.002 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -0.540 2.876 1.523 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.710 3.845 1.205 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -1.911 5.083 2.095 0.00 0.00 +0.000 C ATOM 9 O LIG 1 -3.106 5.484 2.205 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -0.867 5.566 2.620 0.00 0.00 +0.000 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 11 ATOM 11 C LIG 1 -3.254 1.657 -1.478 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.189 0.831 -2.769 0.00 0.00 +0.000 C BRANCH 11 13 ATOM 13 O LIG 1 -4.350 1.456 -0.707 0.00 0.00 +0.000 OA BRANCH 13 14 ATOM 14 SI LIG 1 -4.457 0.131 0.314 0.00 0.00 +0.000 Si ATOM 15 C LIG 1 -5.011 -1.421 -0.608 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -2.811 -0.228 1.169 0.00 0.00 +0.000 C BRANCH 14 17 ATOM 17 C LIG 1 -5.738 0.491 1.658 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -5.264 1.725 2.480 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -7.105 0.791 0.975 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.858 -0.758 2.579 0.00 0.00 +0.000 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 6 ENDMDL MODEL 1258 REMARK Name = DCSD001418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.442 -1.357 -2.036 0.00 0.00 +0.200 C ATOM 2 C LIG 1 0.661 -0.878 -1.067 0.00 0.00 +0.157 C ATOM 3 S LIG 1 1.596 0.582 -1.574 0.00 0.00 -0.114 S ATOM 4 C LIG 1 2.078 1.000 0.138 0.00 0.00 +0.087 C ATOM 5 C LIG 1 0.930 0.956 1.144 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.232 0.293 0.928 0.00 0.00 +0.128 C ATOM 7 N LIG 1 -0.416 -0.458 -0.190 0.00 0.00 -0.242 N ATOM 8 C LIG 1 -1.424 -1.048 -0.870 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.608 -1.187 -0.671 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.541 -3.322 -3.083 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -2.592 -2.745 -3.350 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 -0.451 -2.756 -2.458 0.00 0.00 -0.195 N ATOM 13 H LIG 1 0.363 -3.324 -2.287 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 C LIG 1 -1.278 -4.779 -3.414 0.00 0.00 +0.113 C BRANCH 14 18 ATOM 15 C LIG 1 -4.057 -7.475 -1.553 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.333 -6.950 -2.815 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -3.431 -6.075 -3.419 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -2.252 -5.724 -2.761 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.976 -6.249 -1.498 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.878 -7.125 -0.894 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 C LIG 1 1.228 1.722 2.340 0.00 0.00 -0.006 C ATOM 22 C LIG 1 0.885 1.319 3.561 0.00 0.00 -0.026 C ATOM 23 C LIG 1 1.187 2.106 4.794 0.00 0.00 +0.031 C ENDBRANCH 5 21 BRANCH 6 24 ATOM 24 C LIG 1 -1.374 0.380 1.856 0.00 0.00 +0.355 C ATOM 25 O LIG 1 -1.936 1.424 2.127 0.00 0.00 -0.243 OA BRANCH 24 26 ATOM 26 O LIG 1 -1.648 -0.866 2.312 0.00 0.00 -0.440 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.742 -0.946 3.231 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 -2.927 -2.376 3.648 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -2.515 -2.792 4.914 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.688 -4.121 5.302 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -3.272 -5.033 4.424 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -3.684 -4.617 3.158 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -3.511 -3.289 2.770 0.00 0.00 +0.002 A BRANCH 31 34 ATOM 34 O LIG 1 -3.441 -6.330 4.802 0.00 0.00 -0.471 OA ATOM 35 C LIG 1 -4.046 -7.209 3.856 0.00 0.00 +0.253 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 9 ENDMDL MODEL 1259 REMARK Name = DCSD001419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.059 2.092 1.735 0.00 0.00 -0.174 N ATOM 2 H LIG 1 -0.774 1.562 1.967 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.832 1.717 0.641 0.00 0.00 +0.330 C ATOM 4 O LIG 1 1.804 2.378 0.265 0.00 0.00 -0.250 OA ATOM 5 N LIG 1 0.417 0.504 0.012 0.00 0.00 -0.204 N ATOM 6 C LIG 1 1.288 -0.007 -1.043 0.00 0.00 +0.124 C ATOM 7 C LIG 1 0.467 -0.646 -2.141 0.00 0.00 +0.116 C ATOM 8 N LIG 1 -0.319 -1.726 -1.579 0.00 0.00 -0.271 N ATOM 9 C LIG 1 -0.884 -1.607 -0.319 0.00 0.00 +0.303 C ATOM 10 O LIG 1 -1.549 -2.455 0.266 0.00 0.00 -0.265 OA ATOM 11 C LIG 1 -0.683 -0.291 0.398 0.00 0.00 +0.310 C ATOM 12 O LIG 1 -1.514 -0.033 1.263 0.00 0.00 -0.265 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -0.566 -2.892 -2.410 0.00 0.00 +0.094 C ATOM 14 C LIG 1 -1.765 -2.693 -3.274 0.00 0.00 +0.023 C ENDBRANCH 8 13 BRANCH 1 15 ATOM 15 CA LIG 1 0.333 3.280 2.511 0.00 0.00 +0.222 C BRANCH 15 17 ATOM 16 C LIG 1 2.439 4.489 3.174 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.745 3.286 3.049 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.355 2.087 3.420 0.00 0.00 +0.001 A ATOM 19 C LIG 1 3.659 2.092 3.916 0.00 0.00 +0.042 A ATOM 20 C LIG 1 4.353 3.296 4.041 0.00 0.00 +0.196 A ATOM 21 C LIG 1 3.743 4.494 3.670 0.00 0.00 +0.042 A BRANCH 20 22 ATOM 22 O LIG 1 5.625 3.301 4.523 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 5.908 2.397 4.736 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 15 17 BRANCH 15 24 ATOM 24 C LIG 1 -0.646 3.499 3.670 0.00 0.00 +0.388 C ATOM 25 OXT LIG 1 -1.372 4.530 3.599 0.00 0.00 -0.243 OA ATOM 26 O LIG 1 -0.604 2.613 4.572 0.00 0.00 -0.243 OA ENDBRANCH 15 24 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 1260 REMARK Name = DCSD001421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.200 -0.098 0.409 0.00 0.00 +0.326 A ATOM 2 N LIG 1 3.337 0.004 1.741 0.00 0.00 -0.164 NA ATOM 3 C LIG 1 2.166 0.104 2.391 0.00 0.00 +0.231 A ATOM 4 CL LIG 1 2.242 0.243 4.092 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 0.942 0.110 1.839 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.960 0.001 0.501 0.00 0.00 +0.326 A ATOM 7 N LIG 1 2.047 -0.106 -0.280 0.00 0.00 -0.141 NA ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 4.359 -0.204 -0.324 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 4.211 -0.312 -1.733 0.00 0.00 +0.256 C ENDBRANCH 1 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.259 0.000 -0.136 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -0.236 -0.114 -1.551 0.00 0.00 +0.256 C ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1261 REMARK Name = DCSD001422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.053 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.079 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.037 -4.597 1.292 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.033 -0.152 2.746 0.00 0.00 +0.160 C BRANCH 9 10 ATOM 10 C LIG 1 -2.541 0.064 2.572 0.00 0.00 +0.371 C ATOM 11 O LIG 1 -2.879 1.222 2.196 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 -3.262 -0.942 2.828 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 1262 REMARK Name = DCSD001424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.059 C ATOM 2 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.089 C ATOM 3 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 4 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.154 C ATOM 5 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.247 N ATOM 6 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.250 C ATOM 7 O LIG 1 0.147 -2.930 -0.074 0.00 0.00 -0.273 OA ATOM 8 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.197 C ATOM 9 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.068 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 3.137 -1.862 -0.447 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 3.174 -2.849 -0.313 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 3.954 -1.290 -0.429 0.00 0.00 +0.000 HD ENDBRANCH 8 10 BRANCH 9 13 ATOM 13 C LIG 1 -1.894 -0.766 1.233 0.00 0.00 +0.086 C ATOM 14 OXT LIG 1 -1.775 -0.924 2.476 0.00 0.00 -0.543 OA ATOM 15 O LIG 1 -2.777 -1.177 0.435 0.00 0.00 -0.543 OA ENDBRANCH 9 13 BRANCH 1 16 ATOM 16 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.348 C BRANCH 16 21 ATOM 17 C LIG 1 -0.910 5.406 2.526 0.00 0.00 +0.081 C ATOM 18 C LIG 1 -0.428 4.991 3.764 0.00 0.00 +0.069 C ATOM 19 C LIG 1 -0.483 3.646 4.114 0.00 0.00 +0.081 C ATOM 20 C LIG 1 -1.023 2.741 3.210 0.00 0.00 +0.290 C ATOM 21 N LIG 1 -1.480 3.168 2.025 0.00 0.00 -0.156 NA ATOM 22 C LIG 1 -1.439 4.457 1.663 0.00 0.00 +0.290 C BRANCH 18 23 ATOM 23 C LIG 1 0.133 5.962 4.690 0.00 0.00 +0.285 C ATOM 24 O LIG 1 0.586 5.617 5.796 0.00 0.00 -0.267 OA ATOM 25 N LIG 1 0.165 7.295 4.291 0.00 0.00 -0.084 N ATOM 26 H LIG 1 0.543 8.019 4.893 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -0.199 7.548 3.379 0.00 0.00 +0.000 HD ENDBRANCH 18 23 ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 1263 REMARK Name = DCSD001425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.982 0.980 -1.629 0.00 0.00 +0.257 C ATOM 2 O LIG 1 -0.183 1.727 -2.171 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -2.066 0.362 -2.167 0.00 0.00 -0.079 N ATOM 4 C LIG 1 -2.847 -0.352 -1.315 0.00 0.00 +0.257 C ATOM 5 O LIG 1 -3.899 -0.927 -1.547 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -2.157 -0.324 0.022 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -0.923 0.557 -0.186 0.00 0.00 +0.098 C ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -2.397 0.513 -3.500 0.00 0.00 -0.085 OA ATOM 9 H LIG 1 -1.696 1.114 -3.843 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 1264 REMARK Name = DCSD001428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.264 -0.801 1.544 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -1.159 1.010 4.406 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -0.844 0.014 3.371 0.00 0.00 +0.000 C ATOM 4 N LIG 1 0.046 0.192 2.466 0.00 0.00 +0.000 N ATOM 5 C LIG 1 0.859 1.528 2.430 0.00 0.00 +0.000 C ATOM 6 O LIG 1 1.687 1.621 1.537 0.00 0.00 +0.000 OA ATOM 7 C LIG 1 0.574 2.581 3.468 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.498 2.174 4.429 0.00 0.00 +0.000 C ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.000 C ATOM 10 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 +1.000 N ATOM 11 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.000 C BRANCH 9 13 ATOM 13 N LIG 1 -1.252 0.144 0.105 0.00 0.00 +0.000 N ATOM 14 C LIG 1 -1.507 1.238 -0.869 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -2.445 -0.363 0.808 0.00 0.00 +0.000 C ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1265 REMARK Name = DCSD001430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.063 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.138 A ATOM 6 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.205 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.096 0.140 -0.348 0.00 0.00 +0.392 C ATOM 9 O LIG 1 0.723 0.977 -0.884 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.188 -0.225 -0.927 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 7 11 ATOM 11 O LIG 1 2.275 0.814 1.113 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 1.962 1.116 0.246 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 1266 REMARK Name = DCSD001431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.019 0.795 5.658 0.00 0.00 -0.242 C ATOM 2 C LIG 1 3.099 -0.498 4.995 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 4.378 -1.564 5.449 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.197 -0.863 4.065 0.00 0.00 -0.219 C ATOM 5 C LIG 1 1.064 0.048 3.742 0.00 0.00 -0.114 C ATOM 6 N LIG 1 0.707 0.221 2.346 0.00 0.00 -0.063 N ATOM 7 N LIG 1 0.691 1.495 1.943 0.00 0.00 -0.028 NA ATOM 8 N LIG 1 1.202 2.284 3.010 0.00 0.00 -0.126 NA ATOM 9 C LIG 1 1.498 1.470 3.971 0.00 0.00 +0.125 C ATOM 10 C LIG 1 2.252 1.795 5.194 0.00 0.00 -0.231 C ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 0.264 -0.801 1.544 0.00 0.00 -0.279 OA BRANCH 11 12 ATOM 12 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.473 C ATOM 13 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 -0.129 N ATOM 14 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.406 C ATOM 15 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.426 C BRANCH 12 16 ATOM 16 N LIG 1 -1.252 0.144 0.105 0.00 0.00 -0.219 N ATOM 17 C LIG 1 -2.386 -0.451 0.862 0.00 0.00 +0.121 C ATOM 18 C LIG 1 -1.620 1.211 -0.843 0.00 0.00 +0.121 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 1267 REMARK Name = DCSD001432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.131 0.238 6.193 0.00 0.00 -0.232 C ATOM 2 C LIG 1 -1.018 -0.948 5.560 0.00 0.00 -0.154 C ATOM 3 N LIG 1 -0.613 -1.103 4.242 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 -0.347 0.020 3.666 0.00 0.00 +0.221 C ATOM 5 N LIG 1 0.046 0.192 2.466 0.00 0.00 -0.045 N ATOM 6 N LIG 1 0.236 1.578 2.190 0.00 0.00 -0.027 NA ATOM 7 N LIG 1 -0.048 2.240 3.245 0.00 0.00 -0.124 NA ATOM 8 C LIG 1 -0.422 1.365 4.221 0.00 0.00 +0.143 C ATOM 9 C LIG 1 -0.816 1.469 5.489 0.00 0.00 -0.229 C ENDROOT BRANCH 5 10 ATOM 10 O LIG 1 0.264 -0.801 1.544 0.00 0.00 -0.277 OA BRANCH 10 11 ATOM 11 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.473 C ATOM 12 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 -0.129 N ATOM 13 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.406 C ATOM 14 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.406 C BRANCH 11 15 ATOM 15 N LIG 1 -1.252 0.144 0.105 0.00 0.00 -0.219 N ATOM 16 C LIG 1 -2.386 -0.451 0.862 0.00 0.00 +0.650 C ATOM 17 C LIG 1 -1.620 1.211 -0.843 0.00 0.00 -0.643 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1268 REMARK Name = DCSD001433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.397 3.696 -4.689 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.748 2.389 -4.288 0.00 0.00 +0.000 A ATOM 3 N LIG 1 -3.227 1.655 -3.260 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 -2.268 2.346 -2.605 0.00 0.00 +0.000 A ATOM 5 N LIG 1 -1.546 1.909 -1.532 0.00 0.00 +0.000 N ATOM 6 N LIG 1 -0.688 3.031 -1.253 0.00 0.00 +0.000 N ATOM 7 H LIG 1 -0.007 3.054 -0.504 0.00 0.00 +0.000 HD ATOM 8 N LIG 1 -0.844 4.103 -2.078 0.00 0.00 +0.000 NA ATOM 9 C LIG 1 -1.829 3.716 -2.946 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.404 4.420 -4.018 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -1.608 0.700 -0.870 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.505 0.192 -0.273 0.00 0.00 +0.000 C ATOM 13 N LIG 1 -0.624 -0.023 1.068 0.00 0.00 +1.000 N ATOM 14 C LIG 1 0.432 -0.596 1.921 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.891 0.319 1.767 0.00 0.00 +0.000 C BRANCH 12 16 ATOM 16 N LIG 1 0.545 -0.041 -1.110 0.00 0.00 +0.000 N ATOM 17 C LIG 1 0.299 -0.382 -2.537 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.962 0.006 -0.707 0.00 0.00 +0.000 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1269 REMARK Name = DCSD001434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.128 C ATOM 2 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.243 N ATOM 3 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.155 C ATOM 4 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 5 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.083 C ATOM 6 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.197 C ATOM 7 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.250 C ATOM 8 O LIG 1 0.147 -2.930 -0.074 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.916 1.403 0.482 0.00 0.00 -0.013 C ATOM 10 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.029 C ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 3.137 -1.862 -0.447 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 3.174 -2.849 -0.313 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 3.954 -1.290 -0.429 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 14 ATOM 14 C LIG 1 -1.894 -0.766 1.233 0.00 0.00 +0.401 C ATOM 15 OXT LIG 1 -1.775 -0.924 2.476 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 -2.777 -1.177 0.435 0.00 0.00 -0.239 OA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 1270 REMARK Name = DCSD001435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.382 3.735 -4.692 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.377 4.442 -3.999 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.808 3.728 -2.929 0.00 0.00 +0.000 A ATOM 4 N LIG 1 -0.825 4.101 -2.056 0.00 0.00 +0.000 NA ATOM 5 N LIG 1 -0.681 3.024 -1.241 0.00 0.00 +0.000 N ATOM 6 H LIG 1 -0.005 3.035 -0.487 0.00 0.00 +0.000 HD ATOM 7 N LIG 1 -1.546 1.909 -1.532 0.00 0.00 +0.000 N ATOM 8 C LIG 1 -2.273 2.344 -2.610 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.263 1.655 -3.300 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.801 2.410 -4.359 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 O LIG 1 -1.608 0.700 -0.870 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.505 0.192 -0.273 0.00 0.00 +0.000 C ATOM 13 N LIG 1 -0.624 -0.023 1.068 0.00 0.00 +1.000 N ATOM 14 C LIG 1 0.432 -0.596 1.921 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.891 0.319 1.767 0.00 0.00 +0.000 C BRANCH 12 16 ATOM 16 N LIG 1 0.545 -0.041 -1.110 0.00 0.00 +0.000 N ATOM 17 C LIG 1 0.299 -0.382 -2.537 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.962 0.006 -0.707 0.00 0.00 +0.000 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 7 11 TORSDOF 3 ENDMDL MODEL 1271 REMARK Name = DCSD001437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.465 0.464 0.031 0.00 0.00 +0.000 C ATOM 2 N LIG 1 1.361 0.327 0.688 0.00 0.00 +0.000 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.609 0.482 0.898 0.00 0.00 +0.000 C ATOM 4 N LIG 1 4.537 0.497 1.594 0.00 0.00 +0.000 NA ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 2.550 0.586 -1.451 0.00 0.00 +0.000 C ATOM 6 O LIG 1 2.663 -0.392 -2.163 0.00 0.00 +0.000 OA BRANCH 5 7 ATOM 7 O LIG 1 2.478 1.892 -1.766 0.00 0.00 +0.000 OA BRANCH 7 8 ATOM 8 C LIG 1 2.545 2.182 -3.164 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.452 3.680 -3.362 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 10 ATOM 10 O LIG 1 0.263 0.306 -0.191 0.00 0.00 +0.000 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.843 0.160 0.569 0.00 0.00 +0.000 C ATOM 12 N LIG 1 -1.742 1.179 0.475 0.00 0.00 +1.000 N ATOM 13 C LIG 1 -2.991 1.138 1.280 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -1.579 2.362 -0.388 0.00 0.00 +0.000 C BRANCH 11 15 ATOM 15 N LIG 1 -0.873 -0.976 1.319 0.00 0.00 +0.000 N ATOM 16 C LIG 1 -0.189 -2.199 0.822 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -1.540 -1.099 2.627 0.00 0.00 +0.000 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 7 ENDMDL MODEL 1272 REMARK Name = DCSD001438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.421 0.226 0.00 0.00 +0.029 C ATOM 2 C LIG 1 1.073 0.438 -0.517 0.00 0.00 +0.064 C ATOM 3 C LIG 1 1.026 -0.940 0.178 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -0.341 -1.477 0.248 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -0.337 -2.811 0.850 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -1.222 -0.577 1.003 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -1.279 0.814 0.363 0.00 0.00 +0.022 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.210 3.698 0.048 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.185 2.833 -0.336 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.792 3.264 -1.234 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -0.743 4.560 -1.748 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.282 5.424 -1.365 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.328 6.669 -1.857 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.259 4.993 -0.467 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 0.764 0.299 -2.015 0.00 0.00 +0.207 C BRANCH 15 16 ATOM 16 O LIG 1 1.740 -0.544 -2.589 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 1.363 -1.287 -3.683 0.00 0.00 +0.142 A ATOM 18 C LIG 1 0.383 -0.797 -4.549 0.00 0.00 +0.077 A ATOM 19 C LIG 1 0.038 -1.579 -5.633 0.00 0.00 +0.179 A ATOM 20 O LIG 1 -0.891 -1.268 -6.578 0.00 0.00 -0.434 OA ATOM 21 C LIG 1 -0.816 -2.430 -7.429 0.00 0.00 +0.429 C ATOM 22 O LIG 1 0.147 -3.406 -6.981 0.00 0.00 -0.435 OA ATOM 23 C LIG 1 0.631 -2.799 -5.863 0.00 0.00 +0.177 A ATOM 24 C LIG 1 1.601 -3.305 -5.023 0.00 0.00 +0.043 A ATOM 25 C LIG 1 1.969 -2.534 -3.918 0.00 0.00 +0.040 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 1273 REMARK Name = DCSD001439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.881 0.705 6.146 0.00 0.00 -0.253 C ATOM 2 C LIG 1 1.837 1.795 5.176 0.00 0.00 -0.232 C ATOM 3 C LIG 1 1.426 1.507 3.934 0.00 0.00 +0.125 C ATOM 4 N LIG 1 1.274 2.282 2.816 0.00 0.00 -0.126 NA ATOM 5 N LIG 1 0.851 1.556 1.857 0.00 0.00 -0.028 NA ATOM 6 N LIG 1 0.707 0.221 2.346 0.00 0.00 -0.063 N ATOM 7 C LIG 1 1.038 0.182 3.552 0.00 0.00 +0.140 C ATOM 8 C LIG 1 1.071 -0.833 4.428 0.00 0.00 -0.231 C ATOM 9 C LIG 1 1.517 -0.545 5.791 0.00 0.00 -0.253 C ENDROOT BRANCH 6 10 ATOM 10 O LIG 1 0.264 -0.801 1.544 0.00 0.00 -0.279 OA BRANCH 10 11 ATOM 11 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.473 C ATOM 12 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 -0.129 N ATOM 13 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.406 C ATOM 14 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.406 C BRANCH 11 15 ATOM 15 N LIG 1 -1.252 0.144 0.105 0.00 0.00 -0.219 N ATOM 16 C LIG 1 -2.386 -0.451 0.862 0.00 0.00 +0.121 C ATOM 17 C LIG 1 -1.620 1.211 -0.843 0.00 0.00 +0.140 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 1274 REMARK Name = DCSD001440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.389 -1.755 1.607 0.00 0.00 +0.016 A ATOM 2 C LIG 1 3.313 -2.007 2.977 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.079 -2.272 3.570 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.921 -2.286 2.794 0.00 0.00 +0.155 A ATOM 5 F LIG 1 -0.261 -2.540 3.374 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.076 A ATOM 7 C LIG 1 2.230 -1.769 0.830 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.497 -1.992 3.769 0.00 0.00 -0.221 N ATOM 9 C LIG 1 5.782 -1.617 3.244 0.00 0.00 +0.147 C ATOM 10 C LIG 1 6.739 -2.033 4.340 0.00 0.00 +0.212 C ATOM 11 O LIG 1 5.921 -2.110 5.516 0.00 0.00 -0.434 OA ATOM 12 C LIG 1 4.601 -2.220 5.139 0.00 0.00 +0.409 C ATOM 13 O LIG 1 3.724 -2.458 5.956 0.00 0.00 -0.226 OA BRANCH 10 14 ATOM 14 C LIG 1 7.376 -3.394 4.095 0.00 0.00 +0.160 C BRANCH 14 15 ATOM 15 N LIG 1 8.268 -3.713 5.160 0.00 0.00 -0.202 N ATOM 16 H LIG 1 7.893 -4.219 5.968 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 9.620 -3.378 5.166 0.00 0.00 +0.242 C ATOM 18 O LIG 1 10.212 -2.777 4.278 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 10.364 -3.810 6.386 0.00 0.00 +0.096 C ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 2 8 BRANCH 6 20 ATOM 20 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.301 N ATOM 21 C LIG 1 -0.252 -1.198 -0.550 0.00 0.00 +0.123 C ATOM 22 C LIG 1 -1.714 -0.997 -0.934 0.00 0.00 +0.164 C ATOM 23 O LIG 1 -2.367 -2.257 -1.090 0.00 0.00 -0.350 OA ATOM 24 C LIG 1 -2.374 -2.975 0.144 0.00 0.00 +0.164 C ATOM 25 C LIG 1 -0.950 -3.287 0.587 0.00 0.00 +0.123 C ENDBRANCH 6 20 TORSDOF 4 ENDMDL MODEL 1275 REMARK Name = DCSD001441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.927 3.690 -1.114 0.00 0.00 -0.202 NA ATOM 2 C LIG 1 0.693 2.928 -0.041 0.00 0.00 +0.284 C ATOM 3 O LIG 1 0.166 3.178 1.036 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 0.488 8.263 -0.069 0.00 0.00 +0.089 C ATOM 5 N LIG 1 1.852 7.826 -0.388 0.00 0.00 -0.283 NA ATOM 6 C LIG 1 1.996 7.291 -1.838 0.00 0.00 +0.075 C ATOM 7 C LIG 1 1.321 5.959 -1.874 0.00 0.00 +0.032 C ATOM 8 C LIG 1 1.123 4.980 -0.859 0.00 0.00 +0.098 C ATOM 9 C LIG 1 1.691 5.499 0.341 0.00 0.00 +0.032 C ATOM 10 C LIG 1 3.476 7.120 -1.976 0.00 0.00 +0.011 C ATOM 11 C LIG 1 4.419 6.811 -1.029 0.00 0.00 +0.002 C ATOM 12 C LIG 1 3.841 6.666 0.207 0.00 0.00 +0.011 C ATOM 13 C LIG 1 2.406 6.781 0.616 0.00 0.00 +0.075 C ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 C LIG 1 1.170 1.550 -0.231 0.00 0.00 +0.157 C ATOM 15 N LIG 1 0.397 0.610 -0.729 0.00 0.00 -0.165 NA ATOM 16 N LIG 1 1.332 -0.539 -0.780 0.00 0.00 -0.249 N ATOM 17 C LIG 1 2.471 -0.259 -0.334 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.634 -0.865 -0.363 0.00 0.00 +0.019 C ATOM 19 C LIG 1 4.844 -0.232 -0.104 0.00 0.00 +0.002 C ATOM 20 C LIG 1 4.864 0.937 0.197 0.00 0.00 +0.000 C ATOM 21 C LIG 1 3.680 1.656 0.304 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.865 -1.762 -1.411 0.00 0.00 +0.154 C ATOM 23 C LIG 1 2.502 1.123 0.123 0.00 0.00 +0.041 C ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 1276 REMARK Name = DCSD001442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.302 -0.198 -0.637 0.00 0.00 -0.199 N ATOM 2 N LIG 1 -0.415 -1.001 0.132 0.00 0.00 -0.042 NA ATOM 3 N LIG 1 -0.806 -0.234 1.257 0.00 0.00 -0.022 NA ATOM 4 N LIG 1 -0.367 0.947 1.189 0.00 0.00 -0.105 NA ATOM 5 C LIG 1 0.401 1.111 -0.041 0.00 0.00 +0.222 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.892 -0.616 -1.899 0.00 0.00 +0.244 C BRANCH 6 7 ATOM 7 C LIG 1 2.292 -1.135 -1.608 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.223 -0.551 -2.231 0.00 0.00 -0.243 OA ATOM 9 O LIG 1 2.349 -2.098 -0.791 0.00 0.00 -0.243 OA ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1277 REMARK Name = DCSD001443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.092 3.250 -3.042 0.00 0.00 +0.247 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 0.047 2.921 -1.558 0.00 0.00 +0.274 C ATOM 3 O UNK A 0 0.139 3.792 -0.695 0.00 0.00 -0.271 OA ATOM 4 N LEU A 1 0.080 1.556 -1.316 0.00 0.00 -0.193 N ATOM 5 H LEU A 1 -0.005 0.920 -2.103 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 1 0.230 1.001 0.009 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LEU A 1 1.722 0.864 0.354 0.00 0.00 +0.384 C ATOM 8 OXT LEU A 1 2.138 1.585 1.304 0.00 0.00 -0.244 OA ATOM 9 O LEU A 1 2.350 0.027 -0.354 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB LEU A 1 -0.525 -0.332 0.109 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 CG LEU A 1 -2.013 -0.271 -0.294 0.00 0.00 +0.002 C ATOM 12 CD2 LEU A 1 -2.692 -1.639 -0.229 0.00 0.00 +0.000 C ATOM 13 CD1 LEU A 1 -2.753 0.717 0.613 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 O UNK A 0 -0.015 4.659 -3.202 0.00 0.00 -0.212 OA ATOM 15 H UNK A 0 -0.745 5.041 -2.687 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 1 16 ATOM 16 C UNK A 0 -1.419 2.719 -3.625 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 N UNK A 0 -1.244 2.546 -5.074 0.00 0.00 -0.129 NA ATOM 18 H UNK A 0 -0.349 2.264 -5.398 0.00 0.00 +0.000 HD ATOM 19 H UNK A 0 -2.062 2.517 -5.636 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C UNK A 0 -2.610 3.661 -3.336 0.00 0.00 +0.049 C BRANCH 20 24 ATOM 21 C UNK A 0 -6.442 1.756 -3.763 0.00 0.00 +0.000 A ATOM 22 C UNK A 0 -5.791 1.744 -2.529 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 -4.548 2.362 -2.391 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 -3.957 2.992 -3.486 0.00 0.00 -0.021 A ATOM 25 C UNK A 0 -4.608 3.004 -4.720 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -5.851 2.386 -4.858 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 16 20 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 1278 REMARK Name = DCSD001444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.119 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.125 A ATOM 4 CA LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.180 A ATOM 5 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.120 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.087 -4.343 -0.252 0.00 0.00 +0.407 C ATOM 8 OXT LIG 1 0.720 -5.559 -0.035 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 2.236 -4.047 -0.752 0.00 0.00 -0.239 OA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1279 REMARK Name = DCSD001445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.640 -0.746 -0.344 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -0.182 0.326 -1.230 0.00 0.00 -0.206 NA ATOM 3 H LIG 1 -0.842 0.448 -1.997 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.083 1.579 -0.473 0.00 0.00 +0.108 C ATOM 5 C LIG 1 0.826 1.425 0.748 0.00 0.00 +0.107 C ATOM 6 N LIG 1 0.382 0.335 1.622 0.00 0.00 -0.214 NA ATOM 7 H LIG 1 1.048 0.217 2.385 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.279 -0.915 0.862 0.00 0.00 +0.118 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.582 -2.004 -1.185 0.00 0.00 +0.382 C ATOM 10 OXT LIG 1 -1.693 -2.579 -1.355 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 0.566 -2.318 -1.608 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1280 REMARK Name = DCSD001446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -1.015 -0.401 0.00 0.00 +0.198 C ATOM 2 N LIG 1 0.019 0.192 0.436 0.00 0.00 -0.235 N ATOM 3 C LIG 1 -0.817 1.302 -0.020 0.00 0.00 +0.115 C ATOM 4 C LIG 1 -0.654 1.570 -1.513 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.890 0.342 -2.282 0.00 0.00 -0.268 NA ATOM 6 C LIG 1 -0.811 0.613 -3.717 0.00 0.00 +0.090 C ATOM 7 C LIG 1 0.597 0.240 1.711 0.00 0.00 +0.405 C ATOM 8 O LIG 1 0.454 1.171 2.502 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.084 -0.691 -1.898 0.00 0.00 +0.104 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.195 -1.888 -0.153 0.00 0.00 +0.384 C ATOM 11 O LIG 1 -0.936 -3.054 0.258 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -2.307 -1.339 -0.387 0.00 0.00 -0.244 OA ENDBRANCH 1 10 BRANCH 7 13 ATOM 13 O LIG 1 1.345 -0.873 1.993 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.967 -0.904 3.283 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.921 0.285 3.392 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.735 -2.220 3.391 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.877 -0.829 4.351 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 3 ENDMDL MODEL 1281 REMARK Name = DCSD001447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -1.015 -0.401 0.00 0.00 +0.140 C ATOM 2 N LIG 1 0.019 0.192 0.436 0.00 0.00 -0.239 N ATOM 3 C LIG 1 -0.817 1.302 -0.020 0.00 0.00 +0.114 C ATOM 4 C LIG 1 -0.654 1.570 -1.513 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.890 0.342 -2.282 0.00 0.00 -0.268 NA ATOM 6 C LIG 1 -0.811 0.613 -3.717 0.00 0.00 +0.090 C ATOM 7 C LIG 1 0.597 0.240 1.711 0.00 0.00 +0.405 C ATOM 8 O LIG 1 0.454 1.171 2.502 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.084 -0.691 -1.898 0.00 0.00 +0.099 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.195 -1.888 -0.153 0.00 0.00 +0.121 C ATOM 11 S LIG 1 -1.191 -3.107 0.989 0.00 0.00 -0.034 S BRANCH 10 12 ATOM 12 N LIG 1 -2.290 -1.607 -0.922 0.00 0.00 -0.123 N ATOM 13 H LIG 1 -3.159 -2.124 -0.843 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -2.268 -0.859 -1.607 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 7 15 ATOM 15 O LIG 1 1.345 -0.873 1.993 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 1.967 -0.904 3.283 0.00 0.00 +0.138 C ATOM 17 C LIG 1 2.921 0.285 3.392 0.00 0.00 +0.044 C ATOM 18 C LIG 1 2.735 -2.220 3.391 0.00 0.00 +0.044 C ATOM 19 C LIG 1 0.877 -0.829 4.351 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 7 15 TORSDOF 4 ENDMDL MODEL 1282 REMARK Name = DCSD001448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.640 -0.746 -0.344 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -0.182 0.326 -1.230 0.00 0.00 -0.206 NA ATOM 3 H LIG 1 -0.842 0.448 -1.997 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.083 1.579 -0.473 0.00 0.00 +0.108 C ATOM 5 C LIG 1 0.826 1.425 0.748 0.00 0.00 +0.107 C ATOM 6 N LIG 1 0.382 0.335 1.622 0.00 0.00 -0.214 NA ATOM 7 H LIG 1 1.048 0.217 2.385 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.279 -0.915 0.862 0.00 0.00 +0.118 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.582 -2.004 -1.185 0.00 0.00 +0.382 C ATOM 10 OXT LIG 1 -1.693 -2.579 -1.355 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 0.566 -2.318 -1.608 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1283 REMARK Name = DCSD001449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -0.885 -0.597 0.00 0.00 +0.176 C ATOM 2 N LIG 1 -0.331 0.055 0.351 0.00 0.00 -0.236 N ATOM 3 C LIG 1 0.552 1.055 0.957 0.00 0.00 +0.116 C ATOM 4 C LIG 1 1.422 1.745 -0.082 0.00 0.00 +0.117 C ATOM 5 N LIG 1 2.172 0.711 -0.849 0.00 0.00 -0.155 NA ATOM 6 C LIG 1 -1.649 -0.071 0.812 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.137 0.612 1.712 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.244 -0.209 -1.573 0.00 0.00 +0.125 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.967 -1.936 0.227 0.00 0.00 +0.280 C ATOM 10 O LIG 1 1.005 -1.882 1.454 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 1.552 -2.932 -0.519 0.00 0.00 -0.086 N ATOM 12 H LIG 1 2.051 -3.709 -0.099 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.482 -2.888 -1.530 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 S LIG 1 3.495 1.291 -1.769 0.00 0.00 +0.046 S ATOM 15 O LIG 1 4.357 2.067 -0.904 0.00 0.00 -0.157 OA ATOM 16 O LIG 1 4.006 0.209 -2.581 0.00 0.00 -0.157 OA ATOM 17 C LIG 1 2.629 2.415 -2.833 0.00 0.00 +0.196 C ENDBRANCH 5 14 BRANCH 6 18 ATOM 18 O LIG 1 -2.348 -1.048 0.154 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.705 -1.243 0.571 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -3.709 -1.640 2.046 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.294 -2.360 -0.288 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -4.471 0.061 0.356 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 4 ENDMDL MODEL 1284 REMARK Name = DCSD001450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -0.885 -0.597 0.00 0.00 +0.142 C ATOM 2 N LIG 1 -0.331 0.055 0.351 0.00 0.00 -0.239 N ATOM 3 C LIG 1 0.552 1.055 0.957 0.00 0.00 +0.116 C ATOM 4 C LIG 1 1.422 1.745 -0.082 0.00 0.00 +0.117 C ATOM 5 N LIG 1 2.172 0.711 -0.849 0.00 0.00 -0.155 NA ATOM 6 C LIG 1 -1.649 -0.071 0.812 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.137 0.612 1.712 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.244 -0.209 -1.573 0.00 0.00 +0.122 C ENDROOT BRANCH 5 9 ATOM 9 S LIG 1 3.495 1.291 -1.769 0.00 0.00 +0.046 S ATOM 10 O LIG 1 4.357 2.067 -0.904 0.00 0.00 -0.157 OA ATOM 11 O LIG 1 4.006 0.209 -2.581 0.00 0.00 -0.157 OA ATOM 12 C LIG 1 2.629 2.415 -2.833 0.00 0.00 +0.196 C ENDBRANCH 5 9 BRANCH 1 13 ATOM 13 C LIG 1 0.967 -1.936 0.227 0.00 0.00 +0.121 C ATOM 14 S LIG 1 0.167 -3.301 0.760 0.00 0.00 -0.034 S BRANCH 13 15 ATOM 15 N LIG 1 2.285 -1.701 0.507 0.00 0.00 -0.123 N ATOM 16 H LIG 1 2.849 -2.343 1.056 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 2.750 -0.865 0.170 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 O LIG 1 -2.348 -1.048 0.154 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.705 -1.243 0.571 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -3.709 -1.640 2.046 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.294 -2.360 -0.288 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -4.471 0.061 0.356 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 5 ENDMDL MODEL 1285 REMARK Name = DCSD001451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.192 C ATOM 8 O LIG 1 2.674 -1.630 4.787 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 0.567 -0.469 4.866 0.00 0.00 +0.178 C BRANCH 9 10 ATOM 10 N LIG 1 0.714 -0.601 6.296 0.00 0.00 -0.123 NA ATOM 11 H LIG 1 0.230 0.044 6.896 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.122 -1.441 6.667 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 1286 REMARK Name = DCSD001452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 3 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.095 C BRANCH 8 12 ATOM 9 C LIG 1 4.151 0.816 -0.503 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.581 0.389 -1.679 0.00 0.00 +0.179 A ATOM 11 O LIG 1 2.355 -0.149 -1.448 0.00 0.00 -0.455 OA ATOM 12 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 +0.125 A ATOM 13 C LIG 1 3.215 0.521 0.517 0.00 0.00 +0.036 A ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1287 REMARK Name = DCSD001453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 3 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.095 C BRANCH 8 12 ATOM 9 C LIG 1 4.151 0.816 -0.503 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.581 0.389 -1.679 0.00 0.00 +0.179 A ATOM 11 O LIG 1 2.355 -0.149 -1.448 0.00 0.00 -0.455 OA ATOM 12 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 +0.125 A ATOM 13 C LIG 1 3.215 0.521 0.517 0.00 0.00 +0.036 A ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1288 REMARK Name = DCSD001454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.019 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.342 0.103 2.644 0.00 0.00 +0.100 C ATOM 8 N LIG 1 -1.240 0.580 3.204 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 3 9 ATOM 9 C LIG 1 3.986 -2.288 2.772 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 3.755 -3.779 3.045 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 4.925 -4.332 3.776 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 4.771 -5.146 4.307 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 5.810 -3.978 3.526 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 2.572 -4.131 3.958 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.733 -4.951 3.493 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 2.581 -3.543 5.079 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 5 ENDMDL MODEL 1289 REMARK Name = DCSD001455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.055 A ATOM 4 CL LIG 1 4.141 -2.380 2.927 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.566 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.057 -2.236 -0.151 0.00 0.00 +0.058 C BRANCH 9 10 ATOM 10 CA LIG 1 5.198 -1.248 -0.417 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 6.294 -1.949 -1.134 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 6.907 -1.388 -1.663 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 6.464 -2.885 -0.878 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 4.875 -0.064 -1.339 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 5.120 1.086 -0.878 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 4.392 -0.390 -2.462 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1290 REMARK Name = DCSD001457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.173 -1.519 -1.444 0.00 0.00 +0.574 C ATOM 2 N LIG 1 0.071 -1.849 -2.768 0.00 0.00 +0.139 N ATOM 3 H LIG 1 -0.172 -2.766 -3.136 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.500 -1.184 -3.407 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.759 -2.445 -0.594 0.00 0.00 +0.139 N ATOM 6 H LIG 1 -1.018 -3.372 -0.923 0.00 0.00 +0.336 HD ATOM 7 H LIG 1 -0.947 -2.222 0.381 0.00 0.00 +0.097 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.169 -0.261 -0.968 0.00 0.00 +0.139 N ATOM 9 H LIG 1 0.599 0.432 -1.575 0.00 0.00 +0.097 HD ATOM 10 H LIG 1 -0.002 0.001 -0.001 0.00 0.00 -0.531 HD ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 1291 REMARK Name = DCSD001458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.089 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.060 A ATOM 4 BR LIG 1 3.207 -0.210 3.892 0.00 0.00 -0.047 Br ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.309 0.892 1.017 0.00 0.00 +0.388 C ATOM 9 O LIG 1 3.243 0.441 0.256 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.145 2.148 1.246 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1292 REMARK Name = DCSD001459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.001 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.044 A ATOM 8 N LIG 1 2.721 -1.660 4.891 0.00 0.00 -0.289 N ATOM 9 H LIG 1 3.583 -2.127 4.633 0.00 0.00 +0.000 HD ATOM 10 N LIG 1 2.400 -1.525 6.186 0.00 0.00 -0.218 NA ATOM 11 N LIG 1 1.238 -0.884 6.186 0.00 0.00 -0.218 NA ATOM 12 N LIG 1 0.822 -0.613 4.902 0.00 0.00 -0.289 NA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1293 REMARK Name = DCSD001460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.033 A ATOM 2 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.079 S ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.098 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.643 1.990 -2.010 0.00 0.00 +0.033 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.124 0.032 0.242 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.020 -0.662 0.987 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.814 0.768 0.439 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 -1.826 -2.180 -0.501 0.00 0.00 +0.349 C ATOM 11 O LIG 1 -2.634 -3.059 -0.879 0.00 0.00 -0.244 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.294 -2.175 0.770 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -1.693 -3.217 1.667 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 1294 REMARK Name = DCSD001461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.047 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.176 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.176 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.968 -2.188 -0.062 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 5.080 -1.341 -0.345 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.465 OA ATOM 10 C LIG 1 3.760 -3.620 3.005 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.745 -1.093 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.333 0.012 4.721 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.275 0.155 -0.190 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -1.452 0.208 0.193 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 0.168 0.674 -1.375 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 -0.808 1.312 -2.207 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 5 ENDMDL MODEL 1295 REMARK Name = DCSD001462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.102 A ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.122 A ATOM 4 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.079 S ATOM 5 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.037 A ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 0.129 0.042 0.237 0.00 0.00 -0.127 N ATOM 7 H LIG 1 -0.008 -0.647 0.988 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.818 0.781 0.426 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 3 9 ATOM 9 C LIG 1 -1.826 -2.180 -0.500 0.00 0.00 +0.349 C ATOM 10 O LIG 1 -2.635 -3.059 -0.878 0.00 0.00 -0.244 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.294 -2.174 0.770 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.694 -3.215 1.668 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 1296 REMARK Name = DCSD001463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.041 A ATOM 3 BR LIG 1 4.382 -2.407 -0.305 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.083 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.104 A ATOM 7 BR LIG 1 -0.732 0.313 2.813 0.00 0.00 -0.043 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.796 -1.122 4.099 0.00 0.00 +0.081 N ATOM 10 O LIG 1 1.264 -2.101 4.672 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.324 -0.179 4.733 0.00 0.00 -0.576 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 1297 REMARK Name = DCSD001464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 C LIG 1 3.871 -3.726 -0.447 0.00 0.00 +0.093 C BRANCH 10 11 ATOM 11 N LIG 1 5.006 -4.295 -1.123 0.00 0.00 -0.216 NA ATOM 12 H LIG 1 5.839 -4.234 -0.526 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.783 -5.700 -1.462 0.00 0.00 +0.107 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1298 REMARK Name = DCSD001465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.945 -4.033 2.508 0.00 0.00 +0.208 A ATOM 2 C LIG 1 7.072 -4.183 1.127 0.00 0.00 +0.323 A ATOM 3 C LIG 1 6.136 -3.600 0.273 0.00 0.00 +0.077 A ATOM 4 C LIG 1 5.073 -2.866 0.800 0.00 0.00 +0.013 A ATOM 5 C LIG 1 4.946 -2.716 2.181 0.00 0.00 +0.002 A ATOM 6 C LIG 1 5.882 -3.300 3.035 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 8.151 -4.925 0.572 0.00 0.00 +0.084 N ATOM 8 O LIG 1 8.005 -6.155 0.378 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 9.217 -4.327 0.292 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 4.074 -2.242 -0.112 0.00 0.00 +0.167 C ATOM 11 O LIG 1 2.693 -2.542 0.128 0.00 0.00 -0.346 OA ATOM 12 C LIG 1 3.279 -3.095 -1.058 0.00 0.00 +0.176 C ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 O LIG 1 7.847 -4.594 3.363 0.00 0.00 -0.465 OA BRANCH 13 14 ATOM 14 C LIG 1 7.345 -5.538 4.306 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 10.444 -8.346 5.262 0.00 0.00 +0.000 A ATOM 16 C LIG 1 10.305 -7.178 6.012 0.00 0.00 -0.000 A ATOM 17 C LIG 1 9.297 -6.266 5.701 0.00 0.00 -0.001 A ATOM 18 C LIG 1 8.429 -6.520 4.640 0.00 0.00 +0.021 A ATOM 19 C LIG 1 8.568 -7.688 3.889 0.00 0.00 -0.001 A ATOM 20 C LIG 1 9.576 -8.601 4.200 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1299 REMARK Name = DCSD001466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.321 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.563 2.111 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.156 C BRANCH 10 11 ATOM 11 N LIG 1 3.658 -3.521 -0.696 0.00 0.00 -0.226 N ATOM 12 N LIG 1 3.187 -3.597 -1.938 0.00 0.00 -0.145 NA ATOM 13 C LIG 1 2.953 -4.955 -1.996 0.00 0.00 +0.221 C ATOM 14 N LIG 1 3.202 -5.734 -0.986 0.00 0.00 -0.201 NA ATOM 15 C LIG 1 3.713 -4.793 -0.001 0.00 0.00 +0.198 C ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 1300 REMARK Name = DCSD001467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 0.822 -6.414 0.723 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.080 A ATOM 5 CL LIG 1 3.631 -6.966 -0.175 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.080 A ATOM 7 CL LIG 1 5.497 -4.747 -1.177 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.070 A ATOM 9 CL LIG 1 4.638 -1.876 -1.328 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.070 A ATOM 11 CL LIG 1 -1.265 -4.468 1.146 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.080 A ATOM 13 CL LIG 1 -2.124 -1.597 0.995 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.080 A ATOM 15 CL LIG 1 -0.259 0.621 -0.008 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.070 A ATOM 17 CL LIG 1 2.551 0.070 -0.904 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.025 A ENDROOT TORSDOF 0 ENDMDL MODEL 1301 REMARK Name = DCSD001468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.212 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.129 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.138 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.235 2.797 0.00 0.00 +0.141 S ATOM 8 O LIG 1 -1.018 1.323 1.906 0.00 0.00 -0.140 OA ATOM 9 O LIG 1 -0.052 0.706 4.085 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -1.548 -0.870 2.925 0.00 0.00 -0.043 OA ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 N LIG 1 3.921 -2.250 2.744 0.00 0.00 -0.125 N ATOM 12 H LIG 1 4.713 -2.617 2.259 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.892 -2.210 3.742 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 2 14 ATOM 14 O LIG 1 3.966 -2.186 -0.069 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 3.837 -2.084 -1.025 0.00 0.00 +0.000 HD ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 1302 REMARK Name = DCSD001469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 0.494 -0.803 0.00 0.00 +0.119 C ATOM 2 N LIG 1 -0.272 1.375 -0.692 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 0.706 0.755 0.046 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.428 -0.448 0.394 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -0.903 -0.807 -0.122 0.00 0.00 +0.099 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.222 C BRANCH 6 7 ATOM 7 C LIG 1 2.121 -2.153 0.208 0.00 0.00 +0.388 C ATOM 8 O LIG 1 1.997 -3.408 0.289 0.00 0.00 -0.243 OA ATOM 9 O LIG 1 2.862 -1.463 -0.547 0.00 0.00 -0.243 OA ENDBRANCH 6 7 ENDBRANCH 4 6 TORSDOF 2 ENDMDL MODEL 1303 REMARK Name = DCSD001470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.196 C ATOM 2 O LIG 1 4.367 -3.405 0.129 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.856 -1.474 -1.097 0.00 0.00 +0.039 A ATOM 4 C LIG 1 6.204 -1.783 -1.279 0.00 0.00 +0.004 A ATOM 5 C LIG 1 6.960 -1.079 -2.216 0.00 0.00 +0.011 A ATOM 6 C LIG 1 6.369 -0.066 -2.972 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 7.301 0.801 -4.128 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 5.021 0.242 -2.790 0.00 0.00 +0.011 A ATOM 9 C LIG 1 4.264 -0.462 -1.853 0.00 0.00 +0.004 A ENDBRANCH 1 3 BRANCH 1 11 ATOM 10 C LIG 1 3.117 -0.506 1.409 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.039 A ATOM 12 C LIG 1 1.646 -2.183 0.480 0.00 0.00 +0.006 A ATOM 13 C LIG 1 0.568 -1.610 1.154 0.00 0.00 +0.042 A ATOM 14 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.196 A ATOM 15 C LIG 1 2.038 0.067 2.083 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 0.004 0.844 3.124 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1304 REMARK Name = DCSD001471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.573 -0.528 -2.105 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.510 -1.752 -2.729 0.00 0.00 +0.180 A ATOM 3 O LIG 1 0.025 -2.696 -1.880 0.00 0.00 -0.444 OA ATOM 4 C LIG 1 -0.223 -2.068 -0.701 0.00 0.00 +0.225 A ATOM 5 C LIG 1 0.097 -0.733 -0.788 0.00 0.00 +0.048 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -0.782 -2.760 0.545 0.00 0.00 +0.422 C ATOM 7 O LIG 1 -0.955 -2.033 1.560 0.00 0.00 -0.237 OA ATOM 8 O LIG 1 -1.019 -3.994 0.443 0.00 0.00 -0.237 OA ENDBRANCH 4 6 TORSDOF 1 ENDMDL MODEL 1305 REMARK Name = DCSD001472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.142 -0.348 -0.853 0.00 0.00 +0.259 C ATOM 2 O LIG 1 2.097 -0.649 -1.569 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 0.098 -1.214 -0.592 0.00 0.00 -0.125 N ATOM 4 H LIG 1 0.151 -2.131 -1.026 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.018 -0.970 0.198 0.00 0.00 +0.352 C ATOM 6 O LIG 1 -1.901 -1.812 0.370 0.00 0.00 -0.248 OA ATOM 7 N LIG 1 -1.067 0.288 0.782 0.00 0.00 -0.125 N ATOM 8 H LIG 1 -1.876 0.484 1.365 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.139 1.304 0.657 0.00 0.00 +0.259 C ATOM 10 O LIG 1 -0.264 2.396 1.213 0.00 0.00 -0.272 OA ATOM 11 C LIG 1 1.052 1.004 -0.206 0.00 0.00 +0.174 C ENDROOT TORSDOF 0 ENDMDL MODEL 1306 REMARK Name = DCSD001473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.147 A ATOM 4 F LIG 1 3.879 -2.226 2.685 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.111 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 7 F LIG 1 -0.278 0.070 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.755 -1.101 4.130 0.00 0.00 +0.289 C ATOM 10 O LIG 1 2.672 -1.609 4.798 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 0.657 -0.515 4.752 0.00 0.00 -0.084 N ATOM 12 H LIG 1 0.568 -0.499 5.763 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.071 -0.096 4.184 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 1307 REMARK Name = DCSD001474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.404 -0.542 2.127 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.133 -0.384 1.575 0.00 0.00 -0.000 A ATOM 3 C LIG 1 1.907 -0.716 0.239 0.00 0.00 -0.003 A ATOM 4 C LIG 1 2.952 -1.204 -0.545 0.00 0.00 -0.005 A ATOM 5 C LIG 1 4.223 -1.362 0.007 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.449 -1.030 1.343 0.00 0.00 -0.000 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.480 -1.133 4.535 0.00 0.00 +0.068 A ATOM 8 C LIG 1 3.638 -0.198 3.513 0.00 0.00 +0.010 A ATOM 9 C LIG 1 4.032 1.106 3.814 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.268 1.474 5.139 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.109 0.539 6.162 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.716 -0.765 5.860 0.00 0.00 +0.010 A BRANCH 7 13 ATOM 13 C LIG 1 3.077 -2.482 4.266 0.00 0.00 +0.100 C ATOM 14 N LIG 1 2.751 -3.574 4.047 0.00 0.00 -0.191 NA ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 4 15 ATOM 15 C LIG 1 2.709 -1.561 -1.983 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.204 NA ATOM 17 H LIG 1 2.546 -3.567 -1.685 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 1.734 -3.143 -3.502 0.00 0.00 +0.172 C BRANCH 18 19 ATOM 19 C LIG 1 1.572 -4.659 -3.749 0.00 0.00 +0.027 C ATOM 20 C LIG 1 0.623 -5.337 -2.756 0.00 0.00 +0.002 C ATOM 21 C LIG 1 2.929 -5.370 -3.744 0.00 0.00 +0.002 C ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 0.540 -2.364 -4.042 0.00 0.00 +0.333 C ATOM 23 O LIG 1 -0.165 -1.654 -3.331 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 0.362 -2.554 -5.380 0.00 0.00 -0.443 OA ATOM 25 C LIG 1 -0.742 -1.857 -5.967 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 8 ENDMDL MODEL 1308 REMARK Name = DCSD001475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.092 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.738 -1.088 4.087 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.502 -1.471 4.604 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.978 -0.627 4.543 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.976 -2.280 2.726 0.00 0.00 +0.235 C ATOM 11 O LIG 1 4.020 -2.343 3.956 0.00 0.00 -0.283 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1309 REMARK Name = DCSD001476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 1.804 -1.137 4.404 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 7 CL LIG 1 -0.599 0.243 2.731 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.113 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 3.861 -3.725 -0.445 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 5.037 -4.234 -1.198 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 5.197 -5.205 -1.167 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 5.458 -3.612 -1.836 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 3.765 -4.686 0.748 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 2.739 -5.420 0.793 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 4.738 -4.620 1.554 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1310 REMARK Name = DCSD001477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.185 1.111 2.819 0.00 0.00 +0.178 C ATOM 2 N LIG 1 -1.370 0.693 1.917 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.362 0.114 2.654 0.00 0.00 +0.166 C ATOM 4 N LIG 1 -0.483 0.135 3.950 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -1.759 0.839 4.206 0.00 0.00 +0.178 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.066 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.170 A ATOM 8 F LIG 1 1.769 -1.105 4.016 0.00 0.00 -0.202 F ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.168 A ATOM 10 F LIG 1 3.874 -2.222 2.694 0.00 0.00 -0.202 F ATOM 11 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.032 A ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -3.359 1.786 2.380 0.00 0.00 +0.122 C ATOM 15 N LIG 1 -4.316 2.335 2.022 0.00 0.00 -0.189 NA ENDBRANCH 1 14 BRANCH 5 16 ATOM 16 C LIG 1 -2.647 -0.083 4.908 0.00 0.00 +0.122 C ATOM 17 N LIG 1 -3.352 -0.817 5.465 0.00 0.00 -0.189 NA ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 1311 REMARK Name = DCSD001478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 0.812 0.574 2.164 0.00 0.00 +0.350 P ATOM 2 CL LIG 1 2.205 2.002 1.939 0.00 0.00 -0.015 Cl ATOM 3 O LIG 1 1.316 -0.467 3.123 0.00 0.00 -0.260 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 -1.282 2.299 1.956 0.00 0.00 +0.412 C ATOM 5 O LIG 1 -2.425 2.674 2.618 0.00 0.00 -0.432 OA ATOM 6 C LIG 1 -2.659 1.734 3.675 0.00 0.00 +0.232 C ATOM 7 C LIG 1 -1.333 1.056 3.893 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -0.908 2.813 0.911 0.00 0.00 -0.226 OA ATOM 9 N LIG 1 -0.652 1.288 2.659 0.00 0.00 -0.176 N ENDBRANCH 1 9 BRANCH 1 10 ATOM 10 N LIG 1 0.379 -0.052 0.641 0.00 0.00 -0.176 N ATOM 11 C LIG 1 1.058 0.180 -0.593 0.00 0.00 +0.153 C ATOM 12 C LIG 1 0.106 -0.392 -1.610 0.00 0.00 +0.232 C ATOM 13 O LIG 1 -0.718 -1.305 -0.872 0.00 0.00 -0.432 OA ATOM 14 C LIG 1 -0.624 -0.987 0.460 0.00 0.00 +0.412 C ATOM 15 O LIG 1 -1.332 -1.486 1.324 0.00 0.00 -0.226 OA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 1312 REMARK Name = DCSD001479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -6.192 -6.157 1.283 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -7.470 -6.454 0.808 0.00 0.00 +0.140 A ATOM 4 C LIG 1 -8.491 -6.771 1.705 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -8.233 -6.792 3.075 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -6.956 -6.495 3.550 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -5.935 -6.178 2.654 0.00 0.00 +0.004 A BRANCH 3 8 ATOM 8 O LIG 1 -7.738 -6.438 -0.528 0.00 0.00 -0.472 OA ATOM 9 C LIG 1 -9.070 -6.754 -0.925 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 5 10 ATOM 10 O LIG 1 -9.229 -7.100 3.950 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -10.512 -7.394 3.398 0.00 0.00 +0.253 C ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -4.944 -4.328 0.050 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.704 -3.442 1.101 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.586 -2.076 0.848 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -4.707 -1.595 -0.456 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -4.946 -2.481 -1.507 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -5.064 -3.847 -1.254 0.00 0.00 +0.001 A BRANCH 15 18 ATOM 18 O LIG 1 -4.590 -0.262 -0.704 0.00 0.00 -0.464 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.996 0.629 0.334 0.00 0.00 +0.319 C BRANCH 19 20 ATOM 20 C LIG 1 -5.503 1.899 -0.331 0.00 0.00 +0.408 C ATOM 21 O LIG 1 -4.896 2.956 -0.001 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 -6.471 1.738 -1.126 0.00 0.00 -0.241 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 12 BRANCH 1 25 ATOM 23 C LIG 1 -3.377 -7.625 0.529 0.00 0.00 +0.422 C ATOM 24 O LIG 1 -3.983 -8.466 -0.127 0.00 0.00 -0.225 OA ATOM 25 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.161 N ATOM 26 H LIG 1 -3.217 -5.741 1.353 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 O LIG 1 -2.151 -7.839 1.108 0.00 0.00 -0.433 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.577 -9.120 0.915 0.00 0.00 +0.219 C BRANCH 28 33 ATOM 29 C LIG 1 -0.246 -8.070 5.759 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.486 -7.358 4.804 0.00 0.00 -0.000 A ATOM 31 C LIG 1 0.432 -7.780 3.486 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -0.346 -8.901 3.120 0.00 0.00 -0.015 A ATOM 33 C LIG 1 -0.231 -9.163 1.626 0.00 0.00 +0.088 C ATOM 34 C LIG 1 0.699 -8.039 1.190 0.00 0.00 -0.015 A ATOM 35 C LIG 1 1.177 -7.763 -0.081 0.00 0.00 -0.004 A ATOM 36 C LIG 1 2.035 -6.674 -0.239 0.00 0.00 -0.000 A ATOM 37 C LIG 1 2.406 -5.885 0.863 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.927 -6.170 2.144 0.00 0.00 -0.000 A ATOM 39 C LIG 1 -1.068 -9.613 4.064 0.00 0.00 -0.004 A ATOM 40 C LIG 1 1.074 -7.251 2.301 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -1.014 -9.187 5.393 0.00 0.00 -0.000 A ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 1313 REMARK Name = DCSD001480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 1.901 -1.749 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.276 0.989 -1.884 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -4.535 1.292 -2.578 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -4.743 2.646 -3.192 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -5.481 0.346 -2.650 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -5.322 -0.996 -2.063 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -4.124 -1.254 -1.415 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -6.210 -1.836 -2.149 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -3.111 -0.279 -1.323 0.00 0.00 +0.150 A ATOM 10 C LIG 1 -1.947 -0.649 -0.646 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -0.912 0.272 -0.523 0.00 0.00 +0.092 A ATOM 12 C LIG 1 -1.049 1.545 -1.074 0.00 0.00 +0.018 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 0.272 -0.081 0.156 0.00 0.00 -0.128 N ATOM 14 H LIG 1 0.376 -1.013 0.505 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.026 0.575 0.196 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 1314 REMARK Name = DCSD001481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 -2.818 1.083 0.00 0.00 +0.029 A ATOM 2 N LIG 1 -0.774 -1.658 0.958 0.00 0.00 -0.296 NA ATOM 3 N LIG 1 0.151 -0.963 0.281 0.00 0.00 -0.219 N ATOM 4 H LIG 1 -0.001 -0.000 -0.000 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 1.287 -1.615 -0.003 0.00 0.00 -0.219 NA ATOM 6 N LIG 1 1.116 -2.824 0.516 0.00 0.00 -0.296 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1315 REMARK Name = DCSD001482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.194 C ATOM 2 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.033 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.382 C ATOM 4 OXT ALA A 1 -2.058 3.419 -0.147 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -0.910 2.262 1.451 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.121 NA ATOM 7 H1 ALA A 1 -3.373 0.573 0.983 0.00 0.00 +0.000 HD ATOM 8 H2 ALA A 1 -2.699 -0.790 0.123 0.00 0.00 +0.000 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1316 REMARK Name = DCSD001483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.513 -2.154 2.492 0.00 0.00 +0.381 C ATOM 3 O LIG 1 3.758 -2.143 2.280 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.872 -2.529 3.514 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.261 NA ATOM 6 C LIG 1 1.751 0.671 1.938 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.090 C ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 1317 REMARK Name = DCSD001484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.030 2.178 -0.488 0.00 0.00 +0.335 C ATOM 3 O LIG 1 -0.058 2.735 -0.394 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 1.190 0.784 -1.078 0.00 0.00 +0.331 C ATOM 5 C LIG 1 1.781 -0.163 -0.045 0.00 0.00 +0.210 C BRANCH 4 6 ATOM 6 N LIG 1 -0.058 0.266 -1.576 0.00 0.00 -0.121 NA ATOM 7 H LIG 1 -0.727 0.903 -1.976 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.160 -0.727 -1.703 0.00 0.00 +0.000 HD ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.244 C BRANCH 9 13 ATOM 10 C LIG 1 6.108 5.249 1.613 0.00 0.00 -0.003 A ATOM 11 C LIG 1 5.621 5.538 0.338 0.00 0.00 -0.003 A ATOM 12 C LIG 1 4.336 5.136 -0.025 0.00 0.00 -0.140 A ATOM 13 C LIG 1 3.537 4.446 0.886 0.00 0.00 +0.021 A ATOM 14 C LIG 1 4.024 4.157 2.161 0.00 0.00 -0.140 A ATOM 15 C LIG 1 5.309 4.559 2.524 0.00 0.00 -0.043 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1318 REMARK Name = DCSD001485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.147 0.317 0.091 0.00 0.00 +0.190 C ATOM 2 C LIG 1 0.898 -0.504 0.375 0.00 0.00 +0.033 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.342 0.456 -1.329 0.00 0.00 -0.121 NA ATOM 4 H LIG 1 2.886 1.229 -1.674 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 2.113 -0.316 -1.933 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 2.062 1.667 0.786 0.00 0.00 +0.335 C ATOM 7 O LIG 1 2.085 2.730 0.173 0.00 0.00 -0.248 OA BRANCH 6 8 ATOM 8 O LIG 1 1.951 1.545 2.139 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 1.857 2.773 2.869 0.00 0.00 +0.256 C ENDBRANCH 6 8 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 1319 REMARK Name = DCSD001486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.062 1.667 0.786 0.00 0.00 +0.334 C ATOM 2 O LIG 1 1.880 1.779 1.995 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.147 0.317 0.091 0.00 0.00 +0.190 C ATOM 4 C LIG 1 3.502 0.151 -0.579 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 1.902 -0.772 1.002 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 1.249 -0.640 1.757 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.221 -1.695 0.758 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.451 OA BRANCH 8 9 ATOM 9 C LIG 1 2.162 4.014 0.496 0.00 0.00 +0.169 C ATOM 10 C LIG 1 1.585 4.986 -0.521 0.00 0.00 +0.047 C ATOM 11 C LIG 1 3.556 4.425 0.945 0.00 0.00 +0.047 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1320 REMARK Name = DCSD001487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.146 2.653 -1.441 0.00 0.00 +0.334 C ATOM 2 O LIG 1 2.032 3.626 -2.180 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.212 1.227 -1.967 0.00 0.00 +0.190 C ATOM 4 C LIG 1 1.057 0.406 -1.416 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 2.213 1.186 -3.407 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 2.665 1.926 -3.917 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.949 0.333 -3.872 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.455 OA BRANCH 8 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.136 C ATOM 10 C LIG 1 3.331 4.836 -0.029 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.244 3.854 2.011 0.00 0.00 +0.044 C ATOM 12 C LIG 1 0.824 4.654 0.100 0.00 0.00 +0.044 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1321 REMARK Name = DCSD001488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.616 -0.656 -0.209 0.00 0.00 +0.242 C ATOM 2 O UNK A 0 -3.862 -0.758 -1.405 0.00 0.00 -0.273 OA ATOM 3 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.196 N ATOM 4 H ALA A 1 -2.578 0.170 1.378 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -4.366 -1.496 0.771 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.198 C ATOM 7 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.036 C BRANCH 6 8 ATOM 8 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.384 C ATOM 9 OXT ALA A 1 -2.461 2.666 1.242 0.00 0.00 -0.244 OA ATOM 10 O ALA A 1 -0.518 3.001 0.090 0.00 0.00 -0.244 OA ENDBRANCH 6 8 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 1322 REMARK Name = DCSD001489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 0.969 0.416 0.00 0.00 +0.049 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 0.748 1.644 0.00 0.00 +0.032 C BRANCH 2 3 ATOM 3 C LIG 1 -0.484 -0.071 2.732 0.00 0.00 +0.171 C BRANCH 3 4 ATOM 4 C LIG 1 -0.488 -1.563 2.427 0.00 0.00 +0.278 C ATOM 5 O LIG 1 -1.354 -2.113 1.749 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 0.560 -2.239 3.014 0.00 0.00 -0.086 N ATOM 7 H LIG 1 0.694 -3.239 2.904 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.223 -1.717 3.577 0.00 0.00 +0.000 HD ENDBRANCH 3 4 BRANCH 3 9 ATOM 9 N LIG 1 -1.202 0.076 3.999 0.00 0.00 -0.123 NA ATOM 10 H LIG 1 -1.093 -0.640 4.682 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.599 0.964 4.209 0.00 0.00 +0.000 HD ENDBRANCH 3 9 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.995 1.766 -0.684 0.00 0.00 +0.221 C BRANCH 12 13 ATOM 13 N LIG 1 -1.383 3.071 -0.204 0.00 0.00 -0.086 N ATOM 14 H LIG 1 -1.179 3.353 0.762 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.044 4.016 -1.008 0.00 0.00 +0.535 C ATOM 16 N LIG 1 -2.352 3.707 -2.329 0.00 0.00 +0.135 N ATOM 17 H LIG 1 -2.107 2.806 -2.730 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -2.831 4.375 -2.928 0.00 0.00 +0.000 HD BRANCH 15 19 ATOM 19 N LIG 1 -2.399 5.262 -0.502 0.00 0.00 +0.135 N ATOM 20 H LIG 1 -2.879 5.956 -1.069 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -2.188 5.515 0.461 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1323 REMARK Name = DCSD001490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.136 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.077 A ATOM 4 CL LIG 1 4.134 -2.377 2.940 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.065 A ATOM 7 CL LIG 1 -0.553 0.214 2.826 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.092 A ENDROOT BRANCH 2 9 ATOM 9 S LIG 1 4.249 -2.337 -0.292 0.00 0.00 +0.094 S ATOM 10 O LIG 1 5.420 -2.364 0.570 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 4.314 -1.684 -1.589 0.00 0.00 -0.150 OA BRANCH 9 12 ATOM 12 N LIG 1 3.680 -3.933 -0.501 0.00 0.00 +0.039 NA ATOM 13 H LIG 1 4.138 -4.681 0.034 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.383 -4.218 -1.442 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 2 9 BRANCH 8 15 ATOM 15 C LIG 1 -0.269 0.157 -0.236 0.00 0.00 +0.389 C ATOM 16 O LIG 1 -0.173 1.404 -0.537 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -1.264 -0.572 -0.601 0.00 0.00 -0.240 OA ENDBRANCH 8 15 TORSDOF 3 ENDMDL MODEL 1324 REMARK Name = DCSD001491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.020 A ATOM 2 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.070 A ATOM 3 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.179 N ATOM 4 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 6 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 8 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 9 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.003 A ATOM 10 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.039 A ATOM 11 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.196 A ATOM 12 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.043 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 1.713 -0.402 -1.950 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 2.400 -0.755 -2.537 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 1325 REMARK Name = DCSD001492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.704 0.503 0.137 0.00 0.00 +0.009 C ATOM 2 CA LIG 1 0.993 0.495 -1.017 0.00 0.00 +0.132 C ATOM 3 N LIG 1 -0.375 0.604 -0.976 0.00 0.00 -0.248 N ATOM 4 C LIG 1 -1.249 0.232 0.147 0.00 0.00 +0.175 C ATOM 5 S LIG 1 -0.707 1.008 1.724 0.00 0.00 -0.120 S ATOM 6 CA LIG 1 -2.299 0.903 -0.617 0.00 0.00 +0.191 C ATOM 7 N LIG 1 -3.678 0.489 -0.714 0.00 0.00 -0.121 NA ATOM 8 C LIG 1 -1.395 0.961 -1.772 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -1.570 1.283 -2.917 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 0.902 0.746 1.286 0.00 0.00 +0.086 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.841 0.227 0.355 0.00 0.00 +0.031 C ATOM 12 C LIG 1 4.314 0.329 0.274 0.00 0.00 -0.026 C ATOM 13 C LIG 1 3.118 0.409 0.211 0.00 0.00 -0.006 C ENDBRANCH 1 13 BRANCH 2 14 ATOM 14 C LIG 1 1.707 0.475 -2.363 0.00 0.00 +0.401 C ATOM 15 OXT LIG 1 1.962 1.612 -2.840 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 1.946 -0.675 -2.815 0.00 0.00 -0.239 OA ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 1326 REMARK Name = DCSD001493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.833 -1.765 -4.653 0.00 0.00 -0.219 N ATOM 2 N LIG 1 -2.076 -2.959 -5.148 0.00 0.00 -0.043 NA ATOM 3 N LIG 1 -2.152 -2.790 -6.553 0.00 0.00 -0.023 NA ATOM 4 N LIG 1 -1.965 -1.588 -6.887 0.00 0.00 -0.113 NA ATOM 5 C LIG 1 -1.739 -0.774 -5.691 0.00 0.00 +0.161 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -1.610 -2.672 -0.497 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.315 -2.309 -1.221 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.477 -2.390 -2.737 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.651 -1.541 -3.216 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -2.948 -1.907 -2.498 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -2.785 -1.827 -0.983 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 C LIG 1 -2.829 0.269 -5.556 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -2.788 1.279 -6.707 0.00 0.00 +0.009 C BRANCH 13 14 ATOM 14 C LIG 1 -3.868 2.362 -6.614 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 -3.903 3.366 -7.763 0.00 0.00 +0.095 C ATOM 16 CL LIG 1 -2.366 4.244 -7.933 0.00 0.00 -0.114 Cl ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 5 ENDMDL MODEL 1327 REMARK Name = DCSD001494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.730 -0.164 1.069 0.00 0.00 +0.021 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.970 -0.758 0.408 0.00 0.00 +0.072 C BRANCH 2 6 ATOM 3 N LIG 1 -8.624 -1.492 2.417 0.00 0.00 -0.304 N ATOM 4 C LIG 1 -8.634 -0.562 1.281 0.00 0.00 +0.108 C ATOM 5 C LIG 1 -7.378 -0.745 0.426 0.00 0.00 +0.094 C ATOM 6 N LIG 1 -6.164 -0.636 1.244 0.00 0.00 -0.270 NA ATOM 7 C LIG 1 -6.170 -1.669 2.287 0.00 0.00 +0.094 C ATOM 8 C LIG 1 -7.387 -1.518 3.204 0.00 0.00 +0.108 C BRANCH 3 15 ATOM 9 C LIG 1 -11.474 -1.264 4.737 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -12.266 -2.330 4.309 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -11.846 -3.127 3.244 0.00 0.00 +0.069 A ATOM 12 CL LIG 1 -12.879 -4.430 2.766 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 -10.636 -2.858 2.606 0.00 0.00 +0.082 A ATOM 14 CL LIG 1 -10.097 -3.838 1.277 0.00 0.00 -0.080 Cl ATOM 15 C LIG 1 -9.844 -1.792 3.033 0.00 0.00 +0.059 A ATOM 16 C LIG 1 -10.263 -0.995 4.098 0.00 0.00 +0.015 A ENDBRANCH 3 15 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.487 -0.274 0.185 0.00 0.00 +0.049 C BRANCH 17 18 ATOM 18 C LIG 1 -1.254 0.289 0.880 0.00 0.00 +0.205 C BRANCH 18 19 ATOM 19 O LIG 1 -0.130 0.144 0.015 0.00 0.00 -0.475 OA BRANCH 19 20 ATOM 20 C LIG 1 1.090 0.000 0.602 0.00 0.00 +0.140 A ATOM 21 C LIG 1 2.089 -0.732 -0.038 0.00 0.00 +0.053 A ATOM 22 C LIG 1 3.336 -0.884 0.573 0.00 0.00 +0.072 A ATOM 23 N LIG 1 4.342 -1.616 -0.082 0.00 0.00 -0.179 N ATOM 24 H LIG 1 4.171 -1.915 -1.038 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 5.550 -1.952 0.499 0.00 0.00 +0.246 C ATOM 26 O LIG 1 6.449 -2.530 -0.111 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 5.662 -1.669 1.984 0.00 0.00 +0.092 C ATOM 28 C LIG 1 4.978 -0.373 2.395 0.00 0.00 +0.037 C ATOM 29 C LIG 1 3.595 -0.291 1.815 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.591 0.453 2.443 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.339 0.589 1.842 0.00 0.00 +0.037 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 1328 REMARK Name = DCSD001495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.088 1.183 -0.957 0.00 0.00 +0.135 C ATOM 2 O LIG 1 -1.102 0.603 -0.420 0.00 0.00 -0.336 OA ATOM 3 C LIG 1 -0.891 -0.123 0.798 0.00 0.00 +0.187 C ATOM 4 O LIG 1 0.140 -1.115 0.700 0.00 0.00 -0.336 OA ATOM 5 C LIG 1 1.382 -0.608 0.211 0.00 0.00 +0.131 C ATOM 6 C LIG 1 -0.657 0.820 1.985 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -2.188 -0.899 1.045 0.00 0.00 +0.061 C ATOM 8 C LIG 1 1.156 0.103 -1.122 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.266 1.819 -2.295 0.00 0.00 +0.135 C BRANCH 9 10 ATOM 10 C LIG 1 -0.915 3.075 -1.938 0.00 0.00 +0.076 C ATOM 11 N LIG 1 -1.435 4.080 -1.682 0.00 0.00 -0.196 NA ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 C LIG 1 2.337 -1.783 0.055 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.921 -2.217 1.377 0.00 0.00 +0.319 C ATOM 14 O LIG 1 2.683 -1.698 2.460 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 3.754 -3.278 1.163 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 4.390 -3.807 2.331 0.00 0.00 +0.136 C ATOM 17 C LIG 1 5.245 -2.708 2.959 0.00 0.00 +0.044 C ATOM 18 C LIG 1 5.263 -4.979 1.887 0.00 0.00 +0.044 C ATOM 19 C LIG 1 3.309 -4.280 3.302 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 6 ENDMDL MODEL 1329 REMARK Name = DCSD001496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 -4.764 -1.630 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.452 -4.893 -0.760 0.00 0.00 +0.060 C ATOM 3 N LIG 1 0.620 -3.482 -0.270 0.00 0.00 -0.330 N ATOM 4 C LIG 1 -0.334 -2.764 -0.765 0.00 0.00 +0.041 C ATOM 5 C LIG 1 -1.252 -3.502 -1.648 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 0.268 -5.838 0.379 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -0.995 -6.009 0.945 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -1.168 -6.894 2.009 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.078 -7.607 2.508 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -0.244 -8.458 3.529 0.00 0.00 -0.204 F ATOM 11 C LIG 1 1.186 -7.435 1.942 0.00 0.00 +0.030 A ATOM 12 C LIG 1 1.358 -6.551 0.877 0.00 0.00 +0.004 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 -2.325 -8.070 -3.789 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.008 -7.656 -3.992 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.502 -6.568 -3.281 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.312 -5.894 -2.367 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.628 -6.308 -2.164 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.135 -7.396 -2.875 0.00 0.00 +0.000 A ENDBRANCH 1 16 BRANCH 5 19 ATOM 19 C LIG 1 -2.399 -3.010 -2.394 0.00 0.00 +0.270 C ATOM 20 O LIG 1 -3.527 -3.023 -1.885 0.00 0.00 -0.268 OA ATOM 21 N LIG 1 -2.059 -2.559 -3.668 0.00 0.00 -0.175 N ATOM 22 H LIG 1 -1.078 -2.621 -3.932 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.913 -2.019 -4.661 0.00 0.00 +0.074 A ATOM 24 C LIG 1 -4.278 -1.887 -4.410 0.00 0.00 +0.017 A ATOM 25 C LIG 1 -5.118 -1.354 -5.388 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.593 -0.954 -6.617 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.227 -1.086 -6.867 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.387 -1.618 -5.889 0.00 0.00 +0.017 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 4 29 ATOM 29 C LIG 1 -0.437 -1.308 -0.453 0.00 0.00 +0.038 C ATOM 30 C LIG 1 -1.757 -0.990 0.249 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -0.289 -0.476 -1.726 0.00 0.00 +0.006 C ENDBRANCH 4 29 BRANCH 3 32 ATOM 32 C LIG 1 1.746 -3.084 0.575 0.00 0.00 +0.108 C BRANCH 32 33 ATOM 33 C LIG 1 2.926 -2.696 -0.302 0.00 0.00 +0.054 C BRANCH 33 34 ATOM 34 C LIG 1 4.150 -2.299 0.512 0.00 0.00 +0.122 C ATOM 35 O LIG 1 3.784 -1.196 1.343 0.00 0.00 -0.337 OA ATOM 36 C LIG 1 4.877 -0.652 2.094 0.00 0.00 +0.187 C ATOM 37 O LIG 1 6.009 -0.303 1.285 0.00 0.00 -0.336 OA ATOM 38 C LIG 1 6.469 -1.368 0.452 0.00 0.00 +0.131 C ATOM 39 C LIG 1 4.430 0.521 2.975 0.00 0.00 +0.061 C ATOM 40 C LIG 1 5.356 -1.786 3.005 0.00 0.00 +0.061 C ATOM 41 C LIG 1 5.311 -1.894 -0.395 0.00 0.00 +0.060 C BRANCH 38 42 ATOM 42 C LIG 1 7.590 -0.824 -0.423 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 8.894 -0.717 0.331 0.00 0.00 +0.319 C ATOM 44 O LIG 1 9.058 -1.013 1.506 0.00 0.00 -0.250 OA BRANCH 43 45 ATOM 45 O LIG 1 9.852 -0.236 -0.516 0.00 0.00 -0.456 OA BRANCH 45 46 ATOM 46 C LIG 1 11.155 -0.076 0.056 0.00 0.00 +0.136 C ATOM 47 C LIG 1 11.060 0.919 1.211 0.00 0.00 +0.044 C ATOM 48 C LIG 1 12.075 0.458 -1.040 0.00 0.00 +0.044 C ATOM 49 C LIG 1 11.640 -1.438 0.549 0.00 0.00 +0.044 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 12 ENDMDL MODEL 1330 REMARK Name = DCSD001497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.705 0.149 -0.525 0.00 0.00 -0.057 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.201 -0.148 -0.711 0.00 0.00 +0.253 C ATOM 3 O LIG 1 2.615 -1.281 -0.940 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.967 1.009 -0.595 0.00 0.00 -0.179 N ATOM 5 H LIG 1 2.455 1.868 -0.408 0.00 0.00 +0.140 HD BRANCH 4 6 ATOM 6 C LIG 1 4.372 1.130 -0.705 0.00 0.00 +0.073 A ATOM 7 C LIG 1 5.152 0.002 -0.960 0.00 0.00 +0.017 A ATOM 8 C LIG 1 6.537 0.123 -1.068 0.00 0.00 +0.001 A ATOM 9 C LIG 1 7.143 1.371 -0.922 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.363 2.499 -0.668 0.00 0.00 +0.001 A ATOM 11 C LIG 1 4.977 2.378 -0.559 0.00 0.00 +0.017 A ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.063 -0.968 0.198 0.00 0.00 +0.159 C ATOM 13 O LIG 1 0.210 -2.158 0.040 0.00 0.00 -0.296 OA BRANCH 12 14 ATOM 14 C LIG 1 -1.193 -0.529 1.128 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -2.311 -1.567 1.149 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.635 -0.292 2.526 0.00 0.00 +0.008 C ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 17 ATOM 17 C LIG 1 -0.029 0.492 -1.851 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 18 C LIG 1 1.079 -1.976 -5.205 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.609 -0.692 -5.078 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.250 0.106 -3.992 0.00 0.00 -0.004 A ATOM 21 C LIG 1 0.361 -0.379 -3.033 0.00 0.00 -0.014 A ATOM 22 C LIG 1 -0.170 -1.662 -3.160 0.00 0.00 +0.026 A ATOM 23 C LIG 1 0.189 -2.461 -4.246 0.00 0.00 +0.002 A ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 -0.001 1.976 -2.193 0.00 0.00 +0.242 C ATOM 25 O LIG 1 0.607 2.834 -1.561 0.00 0.00 -0.288 OA ENDBRANCH 17 24 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 1331 REMARK Name = DCSD001498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB LIG 1 1.704 0.502 0.136 0.00 0.00 +0.009 C ATOM 2 CA LIG 1 0.859 -0.555 0.213 0.00 0.00 +0.132 C ATOM 3 N LIG 1 -0.495 -0.354 0.116 0.00 0.00 -0.248 N ATOM 4 C LIG 1 -1.221 0.885 0.436 0.00 0.00 +0.177 C ATOM 5 S LIG 1 -0.506 2.343 -0.429 0.00 0.00 -0.120 S ATOM 6 CA LIG 1 -2.367 0.221 -0.181 0.00 0.00 +0.194 C ATOM 7 C LIG 1 -1.610 -1.037 -0.186 0.00 0.00 +0.252 C ATOM 8 O LIG 1 -1.921 -2.170 -0.446 0.00 0.00 -0.273 OA ATOM 9 CG2 LIG 1 1.043 1.726 -0.161 0.00 0.00 +0.086 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -3.606 0.271 0.309 0.00 0.00 -0.190 NA ATOM 11 C LIG 1 -4.575 0.029 -0.581 0.00 0.00 +0.288 C ATOM 12 O LIG 1 -4.537 -0.238 -1.776 0.00 0.00 -0.267 OA BRANCH 11 13 ATOM 13 C LIG 1 -5.941 0.105 0.050 0.00 0.00 +0.197 C ATOM 14 N LIG 1 -6.484 1.278 0.042 0.00 0.00 -0.023 NA ATOM 15 O LIG 1 -5.750 2.269 -0.555 0.00 0.00 -0.143 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.424 -1.188 0.594 0.00 0.00 +0.115 C ATOM 17 N LIG 1 -5.678 -2.353 0.522 0.00 0.00 -0.220 NA ATOM 18 C LIG 1 -6.359 -3.318 1.079 0.00 0.00 +0.201 C ATOM 19 S LIG 1 -7.939 -2.890 1.727 0.00 0.00 -0.048 S ATOM 20 N LIG 1 -5.840 -4.664 1.159 0.00 0.00 -0.100 NA ATOM 21 C LIG 1 -7.565 -1.360 1.178 0.00 0.00 +0.059 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 6 10 BRANCH 2 22 ATOM 22 C LIG 1 1.405 -1.975 0.297 0.00 0.00 +0.401 C ATOM 23 OXT LIG 1 1.580 -2.538 -0.815 0.00 0.00 -0.239 OA ATOM 24 O LIG 1 1.606 -2.392 1.468 0.00 0.00 -0.239 OA ENDBRANCH 2 22 BRANCH 1 26 ATOM 25 CD1 LIG 1 4.446 0.322 0.284 0.00 0.00 -0.000 C ATOM 26 CG1 LIG 1 3.118 0.409 0.212 0.00 0.00 -0.002 C ENDBRANCH 1 26 TORSDOF 5 ENDMDL MODEL 1332 REMARK Name = DCSD001499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.361 -2.748 0.345 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -7.136 -2.703 -0.320 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.131 -2.674 -1.815 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.139 A ATOM 5 C LIG 1 -5.982 -2.714 1.802 0.00 0.00 +0.305 A ATOM 6 C LIG 1 -7.207 -2.759 2.468 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -8.396 -2.775 1.740 0.00 0.00 +0.082 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.173 N ATOM 9 H LIG 1 -4.073 -3.420 -0.107 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -4.256 -1.657 -1.149 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -4.856 -0.651 -1.510 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.862 -1.998 -1.664 0.00 0.00 +0.087 C BRANCH 12 13 ATOM 13 C LIG 1 -2.291 -0.965 -2.633 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -0.900 -1.335 -3.128 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 8 BRANCH 5 15 ATOM 15 N LIG 1 -4.785 -2.698 2.572 0.00 0.00 +0.082 N ATOM 16 O LIG 1 -4.305 -1.594 2.920 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -4.248 -3.788 2.878 0.00 0.00 -0.576 OA ENDBRANCH 5 15 BRANCH 7 18 ATOM 18 C LIG 1 -9.674 -2.823 2.433 0.00 0.00 +0.342 C ATOM 19 O LIG 1 -10.725 -2.333 2.000 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -9.573 -3.481 3.628 0.00 0.00 -0.441 OA ATOM 21 C LIG 1 -10.769 -3.596 4.407 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 7 18 TORSDOF 6 ENDMDL MODEL 1333 REMARK Name = DCSD001500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.104 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.939 -2.258 2.712 0.00 0.00 -0.127 N ATOM 8 H LIG 1 3.886 -2.316 3.708 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.674 -2.701 2.202 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.736 -1.089 4.087 0.00 0.00 -0.234 N ATOM 11 H LIG 1 2.608 -1.075 4.579 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.502 -1.115 4.806 0.00 0.00 +0.136 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1334 REMARK Name = DCSD001501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.013 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.115 C BRANCH 9 10 ATOM 10 C LIG 1 3.878 -3.713 -0.447 0.00 0.00 +0.265 C ATOM 11 O LIG 1 2.847 -4.334 -0.207 0.00 0.00 -0.271 OA ATOM 12 N LIG 1 4.983 -4.273 -1.053 0.00 0.00 -0.087 N ATOM 13 H LIG 1 4.987 -5.249 -1.330 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.804 -3.701 -1.224 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1335 REMARK Name = DCSD001502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.959 -1.475 1.617 0.00 0.00 +0.135 C ATOM 2 N LIG 1 1.546 -2.392 0.620 0.00 0.00 -0.199 NA ATOM 3 H LIG 1 2.388 -1.966 0.229 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.620 -2.706 -0.474 0.00 0.00 +0.176 C ATOM 5 C LIG 1 0.372 -1.477 -1.355 0.00 0.00 +0.056 C ATOM 6 C LIG 1 0.021 -0.318 -0.512 0.00 0.00 -0.004 C ATOM 7 C LIG 1 -0.590 0.855 -0.701 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -0.621 1.491 0.485 0.00 0.00 +0.081 C ATOM 9 N LIG 1 -0.067 0.807 1.532 0.00 0.00 -0.248 NA ATOM 10 C LIG 1 -1.219 2.797 0.623 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -1.749 3.375 -0.474 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -1.715 2.689 -1.764 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.155 1.468 -1.880 0.00 0.00 +0.001 C ATOM 14 C LIG 1 0.327 -0.287 0.933 0.00 0.00 +0.075 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 1.808 -1.360 3.994 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.998 -1.048 2.636 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.133 -0.351 2.217 0.00 0.00 +0.038 A ATOM 18 C LIG 1 4.051 0.016 3.181 0.00 0.00 +0.176 A ATOM 19 O LIG 1 5.209 0.695 2.963 0.00 0.00 -0.435 OA ATOM 20 C LIG 1 5.732 0.785 4.304 0.00 0.00 +0.429 C ATOM 21 O LIG 1 4.885 0.162 5.291 0.00 0.00 -0.435 OA ATOM 22 C LIG 1 3.865 -0.289 4.510 0.00 0.00 +0.176 A ATOM 23 C LIG 1 2.753 -0.977 4.949 0.00 0.00 +0.040 A ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 1.273 -3.780 -1.286 0.00 0.00 +0.333 C ATOM 25 O LIG 1 2.379 -4.245 -1.045 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 0.448 -4.143 -2.310 0.00 0.00 -0.443 OA ATOM 27 C LIG 1 0.952 -5.168 -3.171 0.00 0.00 +0.256 C ENDBRANCH 24 26 ENDBRANCH 4 24 TORSDOF 3 ENDMDL MODEL 1336 REMARK Name = DCSD001503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.907 -0.806 -0.151 0.00 0.00 +0.085 A ATOM 2 N LIG 1 3.812 -1.742 0.204 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 4.447 -1.504 1.368 0.00 0.00 +0.239 A ATOM 4 N LIG 1 4.269 -0.450 2.187 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 3.350 0.446 1.770 0.00 0.00 +0.063 A ATOM 6 C LIG 1 2.632 0.319 0.599 0.00 0.00 +0.031 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.780 -0.620 -2.603 0.00 0.00 +0.004 A ATOM 8 C LIG 1 2.241 -1.090 -1.405 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.061 -1.833 -1.415 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.419 -2.107 -2.623 0.00 0.00 +0.030 A ATOM 11 C LIG 1 0.958 -1.637 -3.821 0.00 0.00 +0.140 A ATOM 12 F LIG 1 0.342 -1.899 -4.981 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.138 -0.894 -3.811 0.00 0.00 +0.030 A ENDBRANCH 1 8 BRANCH 5 14 ATOM 14 C LIG 1 3.150 1.620 2.673 0.00 0.00 +0.040 C ATOM 15 C LIG 1 2.627 1.209 4.061 0.00 0.00 +0.006 C ATOM 16 C LIG 1 4.425 2.469 2.822 0.00 0.00 +0.006 C ENDBRANCH 5 14 BRANCH 3 17 ATOM 17 N LIG 1 5.414 -2.471 1.775 0.00 0.00 -0.161 N ATOM 18 C LIG 1 6.567 -1.992 2.590 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 19 S LIG 1 4.858 -4.083 2.055 0.00 0.00 +0.061 S ATOM 20 O LIG 1 3.630 -4.317 1.318 0.00 0.00 -0.154 OA ATOM 21 O LIG 1 5.970 -5.007 1.930 0.00 0.00 -0.154 OA ATOM 22 C LIG 1 4.437 -4.014 3.784 0.00 0.00 +0.200 C ENDBRANCH 17 19 ENDBRANCH 3 17 BRANCH 6 23 ATOM 23 C LIG 1 1.666 1.297 0.199 0.00 0.00 +0.001 C ATOM 24 C LIG 1 0.377 1.275 0.575 0.00 0.00 +0.006 C BRANCH 24 25 ATOM 25 C LIG 1 -0.616 2.328 0.160 0.00 0.00 +0.177 C BRANCH 25 26 ATOM 26 O LIG 1 -1.634 1.700 -0.623 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -2.255 2.400 -0.873 0.00 0.00 +0.000 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -1.303 3.001 1.359 0.00 0.00 +0.071 C BRANCH 28 29 ATOM 29 C LIG 1 -0.349 3.789 2.266 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 O LIG 1 0.388 4.721 1.479 0.00 0.00 -0.222 OA ATOM 31 H LIG 1 -0.256 5.353 1.123 0.00 0.00 +0.000 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -1.071 4.522 3.399 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 -0.149 4.913 4.531 0.00 0.00 +0.319 C ATOM 34 O LIG 1 0.128 4.178 5.470 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 0.326 6.176 4.330 0.00 0.00 -0.456 OA BRANCH 35 36 ATOM 36 C LIG 1 1.232 6.659 5.327 0.00 0.00 +0.136 C ATOM 37 C LIG 1 0.509 6.679 6.673 0.00 0.00 +0.044 C ATOM 38 C LIG 1 1.653 8.070 4.922 0.00 0.00 +0.044 C ATOM 39 C LIG 1 2.444 5.729 5.374 0.00 0.00 +0.044 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 6 23 TORSDOF 14 ENDMDL MODEL 1337 REMARK Name = DCSD001504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.421 0.226 0.00 0.00 +0.028 C ATOM 2 C LIG 1 1.073 0.438 -0.517 0.00 0.00 +0.053 C ATOM 3 C LIG 1 1.026 -0.940 0.178 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -0.341 -1.477 0.248 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -0.337 -2.811 0.850 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -1.222 -0.577 1.003 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -1.279 0.814 0.363 0.00 0.00 +0.022 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.210 3.698 0.048 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.185 2.833 -0.336 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.792 3.264 -1.234 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -0.743 4.560 -1.748 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.282 5.424 -1.365 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.328 6.669 -1.857 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.259 4.993 -0.467 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 0.764 0.299 -2.015 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 1.740 -0.544 -2.589 0.00 0.00 -0.220 OA ATOM 17 H LIG 1 1.533 -0.623 -3.537 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 3 ENDMDL MODEL 1338 REMARK Name = DCSD001505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 +0.000 N ATOM 8 C LIG 1 4.306 -1.818 4.038 0.00 0.00 +0.000 C ATOM 9 O LIG 1 4.718 -2.580 4.917 0.00 0.00 +0.000 OA ATOM 10 C LIG 1 4.245 -0.342 4.355 0.00 0.00 +0.000 C BRANCH 7 11 ATOM 11 C LIG 1 4.589 -3.448 2.140 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.856 -4.699 2.488 0.00 0.00 +0.000 C ENDBRANCH 7 11 ENDBRANCH 3 7 BRANCH 5 13 ATOM 13 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.000 C ATOM 14 O LIG 1 -1.295 0.648 2.023 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 15 C LIG 1 -0.409 0.091 4.200 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 -1.654 0.799 4.799 0.00 0.00 +0.000 C ATOM 17 O LIG 1 -1.483 0.827 6.112 0.00 0.00 -1.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 1339 REMARK Name = DCSD001506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.269 -0.308 0.374 0.00 0.00 +0.263 C ATOM 2 O LIG 1 -1.015 -0.708 1.256 0.00 0.00 -0.283 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.639 -1.374 -0.177 0.00 0.00 +0.423 C ATOM 4 O LIG 1 1.427 -0.999 -1.093 0.00 0.00 -0.237 OA ATOM 5 O LIG 1 0.517 -2.526 0.333 0.00 0.00 -0.237 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.187 1.087 -0.178 0.00 0.00 +0.143 C ATOM 7 BR LIG 1 -1.428 2.235 0.769 0.00 0.00 -0.072 Br ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1340 REMARK Name = DCSD001507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.396 1.111 -0.076 0.00 0.00 +0.253 C ATOM 2 O LIG 1 0.850 1.092 -1.212 0.00 0.00 -0.284 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.245 2.490 0.501 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -0.223 2.551 1.675 0.00 0.00 -0.237 OA ATOM 5 O LIG 1 0.604 3.439 -0.254 0.00 0.00 -0.237 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 0.007 -0.102 0.739 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 0.225 -1.411 -0.007 0.00 0.00 +0.122 C BRANCH 7 8 ATOM 8 C LIG 1 -0.547 -1.592 -1.320 0.00 0.00 +0.365 C ATOM 9 O LIG 1 0.050 -2.306 -2.176 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 -1.672 -1.026 -1.396 0.00 0.00 -0.246 OA ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1341 REMARK Name = DCSD001508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.045 -0.618 -0.071 0.00 0.00 +0.217 C ATOM 2 O LIG 1 3.089 0.017 -0.213 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.869 -2.014 -0.634 0.00 0.00 +0.249 C BRANCH 3 4 ATOM 4 O LIG 1 3.041 -2.437 -1.297 0.00 0.00 -0.212 OA ATOM 5 H LIG 1 2.873 -3.334 -1.637 0.00 0.00 +0.000 HD ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 0.856 -0.053 0.678 0.00 0.00 +0.249 C BRANCH 6 7 ATOM 7 O LIG 1 1.131 1.251 1.143 0.00 0.00 -0.212 OA ATOM 8 H LIG 1 0.339 1.564 1.614 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1342 REMARK Name = DCSD001509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.024 0.123 -0.582 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.154 1.133 0.546 0.00 0.00 +0.376 C ATOM 3 O LIG 1 -0.748 2.014 0.624 0.00 0.00 -0.245 OA ATOM 4 O LIG 1 1.187 0.969 1.254 0.00 0.00 -0.245 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.129 -1.259 0.052 0.00 0.00 +0.376 C ATOM 6 O LIG 1 -1.208 -1.874 -0.178 0.00 0.00 -0.245 OA ATOM 7 O LIG 1 0.881 -1.621 0.720 0.00 0.00 -0.245 OA ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 1343 REMARK Name = DCSD001510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 0.500 1.916 0.00 0.00 +0.263 C ATOM 2 O LIG 1 -1.800 1.038 2.336 0.00 0.00 -0.284 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.286 -0.625 2.779 0.00 0.00 +0.422 C ATOM 4 O LIG 1 0.764 -1.208 2.378 0.00 0.00 -0.237 OA ATOM 5 O LIG 1 -0.974 -0.865 3.813 0.00 0.00 -0.237 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.047 0.875 0.657 0.00 0.00 +0.190 C BRANCH 6 7 ATOM 7 C LIG 1 -0.742 2.023 -0.066 0.00 0.00 +0.373 C ATOM 8 O LIG 1 -1.129 1.760 -1.239 0.00 0.00 -0.245 OA ATOM 9 O LIG 1 -0.836 3.094 0.596 0.00 0.00 -0.245 OA ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 1344 REMARK Name = DCSD001511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.490 -1.207 -0.992 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.199 -2.410 -1.004 0.00 0.00 +0.002 A ATOM 3 C LIG 1 1.937 -3.324 -0.001 0.00 0.00 +0.022 A ATOM 4 C LIG 1 2.513 -4.678 0.255 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.717 -5.037 1.501 0.00 0.00 +0.102 C ATOM 6 N LIG 1 0.875 -4.134 1.908 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.990 -3.068 0.997 0.00 0.00 +0.082 A ATOM 8 C LIG 1 0.283 -1.878 1.016 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.541 -0.943 0.010 0.00 0.00 +0.002 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 2.291 -5.622 -0.875 0.00 0.00 +0.236 C ATOM 11 O LIG 1 1.582 -6.620 -0.793 0.00 0.00 -0.283 OA ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 1345 REMARK Name = DCSD001512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 2 O LIG 1 2.768 -1.394 4.781 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.700 -0.727 0.554 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.657 -0.748 1.948 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.985 -1.389 2.010 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.028 -1.368 0.616 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -0.657 -0.441 4.220 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.815 -0.140 4.937 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.801 -0.177 6.332 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.629 -0.514 7.009 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.529 -0.815 6.292 0.00 0.00 +0.003 A ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 1346 REMARK Name = DCSD001513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.918 0.519 1.482 0.00 0.00 -0.008 C ATOM 2 C LIG 1 -0.423 1.593 0.542 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.801 1.022 -0.805 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.406 -0.369 -1.222 0.00 0.00 +0.126 C ATOM 5 O LIG 1 -0.799 -0.726 -2.405 0.00 0.00 -0.226 OA ATOM 6 C LIG 1 1.083 -0.376 -1.009 0.00 0.00 +0.026 C ATOM 7 C LIG 1 1.707 0.013 0.310 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.956 -0.871 1.279 0.00 0.00 -0.008 C ATOM 9 C LIG 1 -0.915 -1.220 -0.090 0.00 0.00 +0.026 C ATOM 10 C LIG 1 1.069 1.357 0.569 0.00 0.00 -0.008 C ATOM 11 C LIG 1 -0.551 -0.941 1.349 0.00 0.00 +0.015 C ENDROOT TORSDOF 0 ENDMDL MODEL 1347 REMARK Name = DCSD001514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.528 -1.488 4.591 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.002 -0.645 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1348 REMARK Name = DCSD001515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.513 -1.465 -5.569 0.00 0.00 +0.071 N ATOM 2 H UNK 1 1.367 -1.326 -5.033 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 -0.028 -2.753 -5.669 0.00 0.00 +0.520 C ATOM 4 N UNK 1 0.641 -3.794 -5.022 0.00 0.00 +0.134 N ATOM 5 H UNK 1 1.493 -3.639 -4.490 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 0.288 -4.747 -5.066 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 -1.210 -3.023 -6.396 0.00 0.00 -0.088 N ATOM 8 H UNK 1 -1.666 -2.221 -6.852 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C UNK 1 -1.780 -4.337 -6.509 0.00 0.00 +0.220 C BRANCH 9 10 ATOM 10 C UNK 1 -3.094 -4.337 -7.285 0.00 0.00 +0.049 C BRANCH 10 11 ATOM 11 C UNK 1 -4.156 -3.435 -6.640 0.00 0.00 +0.034 C BRANCH 11 12 ATOM 12 C UNK 1 -5.457 -3.390 -7.452 0.00 0.00 +0.194 C BRANCH 12 13 ATOM 13 N UNK 1 -6.453 -2.574 -6.794 0.00 0.00 -0.121 NA ATOM 14 H UNK 1 -7.205 -2.195 -7.340 0.00 0.00 +0.000 HD ATOM 15 H UNK 1 -6.489 -2.570 -5.791 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C UNK 1 -5.254 -2.906 -8.899 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -5.598 -3.744 -9.783 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -4.782 -1.744 -9.043 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 S UNK 1 -0.159 -0.080 -6.314 0.00 0.00 +0.156 S ATOM 20 O UNK 1 0.655 1.034 -5.869 0.00 0.00 -0.132 OA ATOM 21 O UNK 1 -0.289 -0.419 -7.716 0.00 0.00 -0.132 OA BRANCH 19 28 ATOM 22 C UNK 1 -4.057 0.915 -6.008 0.00 0.00 +0.034 A ATOM 23 C UNK 1 -4.377 0.502 -4.715 0.00 0.00 +0.134 A ATOM 24 C UNK 1 -3.404 -0.090 -3.911 0.00 0.00 +0.009 A ATOM 25 C UNK 1 -3.756 -0.529 -2.525 0.00 0.00 +0.034 C ATOM 26 C UNK 1 -2.110 -0.270 -4.400 0.00 0.00 -0.003 A ATOM 27 C UNK 1 -1.073 -0.907 -3.528 0.00 0.00 +0.032 C ATOM 28 C UNK 1 -1.790 0.143 -5.693 0.00 0.00 +0.136 A ATOM 29 C UNK 1 -2.764 0.736 -6.497 0.00 0.00 +0.001 A ATOM 30 C UNK 1 -2.458 1.192 -7.887 0.00 0.00 +0.033 C BRANCH 23 31 ATOM 31 O UNK 1 -5.646 0.687 -4.253 0.00 0.00 -0.472 OA ATOM 32 C UNK 1 -6.576 1.300 -5.144 0.00 0.00 +0.253 C ENDBRANCH 23 31 ENDBRANCH 19 28 ENDBRANCH 1 19 TORSDOF 11 ENDMDL MODEL 1349 REMARK Name = DCSD001516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.693 -2.912 -5.179 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.199 -4.881 -5.376 0.00 0.00 +0.242 C ATOM 3 O LIG 1 3.517 -4.953 -4.195 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.344 -3.954 -5.941 0.00 0.00 -0.196 N ATOM 5 H LIG 1 2.164 -4.007 -6.939 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.756 -5.866 -6.350 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 1.553 -1.641 -6.036 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 2.197 -0.627 -5.648 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 0.790 -1.768 -7.038 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 13 O LIG 1 1.011 -0.886 -2.280 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 0.837 -3.132 -1.783 0.00 0.00 -0.456 OA BRANCH 14 15 ATOM 15 C LIG 1 1.669 -2.943 -0.633 0.00 0.00 +0.136 C ATOM 16 C LIG 1 3.029 -2.422 -1.097 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.819 -4.299 0.053 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.990 -1.941 0.299 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1350 REMARK Name = DCSD001517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.029 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.135 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.311 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.230 N ATOM 8 H LIG 1 4.893 -2.200 0.359 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 3.861 -2.773 -1.401 0.00 0.00 +0.136 C ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 3.922 -2.252 2.761 0.00 0.00 +0.083 N ATOM 11 O LIG 1 4.895 -1.546 3.115 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 3.836 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.335 0.100 2.640 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1351 REMARK Name = DCSD001518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.315 0.090 2.628 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -1.045 0.512 2.042 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.532 0.165 4.010 0.00 0.00 +0.246 C ATOM 10 O LIG 1 0.193 -0.260 4.903 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -1.826 0.868 4.336 0.00 0.00 +0.097 C ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.234 C ATOM 13 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 1352 REMARK Name = DCSD001519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.268 -0.136 -2.026 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.046 -0.703 -1.465 0.00 0.00 +0.002 C ATOM 3 C LIG 1 0.315 -0.333 -0.228 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.487 0.607 0.538 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.003 0.846 1.683 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.157 0.064 1.727 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -1.612 1.133 0.031 0.00 0.00 +0.019 C ATOM 8 C LIG 1 1.420 -0.672 0.625 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -2.012 0.736 -1.315 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.535 -1.542 0.430 0.00 0.00 +0.008 C ATOM 11 C LIG 1 3.781 -1.252 0.840 0.00 0.00 +0.086 C BRANCH 11 12 ATOM 12 C LIG 1 4.957 -2.214 0.612 0.00 0.00 +0.388 C ATOM 13 O LIG 1 6.063 -1.790 1.060 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 4.704 -3.299 0.017 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 8 10 TORSDOF 2 ENDMDL MODEL 1353 REMARK Name = DCSD001520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.992 -2.768 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1354 REMARK Name = DCSD001521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.178 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.235 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.077 A ATOM 5 BR LIG 1 1.708 -1.085 4.569 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.046 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.968 -2.187 -0.064 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 5.079 -1.339 -0.348 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 3.901 -2.237 2.689 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 3.739 -2.178 3.643 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 12 ATOM 12 C LIG 1 -0.272 0.159 -0.191 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.291 0.213 -1.423 0.00 0.00 -0.283 OA ENDBRANCH 7 12 TORSDOF 3 ENDMDL MODEL 1355 REMARK Name = DCSD001522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.073 A ATOM 5 BR LIG 1 1.774 -1.127 4.570 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.095 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.141 -2.241 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.305 0.084 2.583 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 -0.923 0.446 1.929 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1356 REMARK Name = DCSD001523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.046 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.229 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.177 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.139 -2.246 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 2.557 -1.556 4.381 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1357 REMARK Name = DCSD001524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 0.419 -0.203 -0.794 0.00 0.00 +0.176 C ATOM 2 N PRO A 1 0.827 0.776 0.212 0.00 0.00 -0.208 NA ATOM 3 H PRO A 1 0.309 1.646 0.079 0.00 0.00 +0.000 HD ATOM 4 CD PRO A 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 CG PRO A 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 CB PRO A 1 -0.707 -1.014 -0.172 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C PRO A 1 -0.072 0.622 -1.960 0.00 0.00 +0.380 C ATOM 8 OXT PRO A 1 0.557 0.440 -3.041 0.00 0.00 -0.244 OA ATOM 9 O PRO A 1 -1.046 1.386 -1.709 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1358 REMARK Name = DCSD001525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.918 4.372 0.582 0.00 0.00 +0.092 C ATOM 2 N LIG 1 2.409 3.464 1.126 0.00 0.00 -0.214 NA ATOM 3 N LIG 1 3.444 5.275 0.052 0.00 0.00 -0.214 NA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.064 3.134 0.633 0.00 0.00 +0.114 C ATOM 5 C LIG 1 0.233 2.573 1.788 0.00 0.00 +0.025 C ATOM 6 C LIG 1 0.692 1.183 2.226 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.759 0.214 1.050 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.636 0.756 -0.074 0.00 0.00 +0.002 C ATOM 9 C LIG 1 1.182 2.144 -0.526 0.00 0.00 +0.025 C ENDBRANCH 2 4 BRANCH 3 10 ATOM 10 C LIG 1 2.644 5.902 -1.010 0.00 0.00 +0.114 C ATOM 11 C LIG 1 3.583 6.447 -2.086 0.00 0.00 +0.025 C ATOM 12 C LIG 1 4.378 7.664 -1.615 0.00 0.00 +0.002 C ATOM 13 C LIG 1 3.467 8.750 -1.050 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.573 8.210 0.061 0.00 0.00 +0.002 C ATOM 15 C LIG 1 1.767 6.997 -0.400 0.00 0.00 +0.025 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1359 REMARK Name = DCSD001526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.493 -0.638 -3.289 0.00 0.00 -0.084 N ATOM 2 H UNK 1 -0.443 -0.359 -3.615 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 1.407 -1.055 -4.283 0.00 0.00 +0.568 C ATOM 4 N UNK 1 2.695 -1.448 -3.912 0.00 0.00 +0.138 N ATOM 5 H UNK 1 3.383 -1.755 -4.595 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 2.984 -1.439 -2.937 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 1.081 -1.094 -5.647 0.00 0.00 +0.272 N ATOM 8 H UNK 1 1.792 -1.406 -6.307 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N UNK 1 -0.220 -0.721 -6.238 0.00 0.00 +0.276 N ATOM 10 O UNK 1 -0.285 -0.834 -7.466 0.00 0.00 +0.087 OA ATOM 11 O UNK 1 -1.119 -0.336 -5.486 0.00 0.00 -0.539 OA ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C UNK 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C BRANCH 12 13 ATOM 13 C UNK 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C UNK 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C UNK 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 N UNK 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 20 H UNK 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 21 H UNK 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 1360 REMARK Name = DCSD001527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.475 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.645 -0.494 3.871 0.00 0.00 +0.205 C ATOM 12 C LIG 1 -2.130 -0.303 4.095 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1361 REMARK Name = DCSD001528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.515 -1.321 -0.023 0.00 0.00 +0.157 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.677 -1.855 0.640 0.00 0.00 -0.199 N ATOM 3 H LIG 1 3.828 -2.861 0.616 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.600 -1.068 1.308 0.00 0.00 +0.242 C ATOM 5 O LIG 1 4.562 0.151 1.427 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 5.725 -1.832 1.923 0.00 0.00 +0.096 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 1.424 -1.217 1.032 0.00 0.00 +0.171 C ATOM 8 O LIG 1 1.276 -2.061 1.916 0.00 0.00 -0.294 OA ATOM 9 C LIG 1 0.487 -0.043 0.917 0.00 0.00 +0.074 C ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 2.043 -2.198 -1.186 0.00 0.00 +0.056 C BRANCH 10 14 ATOM 11 C LIG 1 4.345 -1.624 -4.763 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.731 -2.589 -3.832 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.982 -2.775 -2.670 0.00 0.00 -0.004 A ATOM 14 C LIG 1 2.849 -1.997 -2.438 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.463 -1.032 -3.368 0.00 0.00 -0.004 A ATOM 16 C LIG 1 3.211 -0.845 -4.530 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1362 REMARK Name = DCSD001529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.221 1.017 0.552 0.00 0.00 +0.266 C ATOM 2 O LIG 1 -0.678 0.937 1.688 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.099 -0.031 -0.345 0.00 0.00 -0.180 N ATOM 4 H LIG 1 0.297 0.164 -1.260 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.237 3.420 0.710 0.00 0.00 +0.005 C ATOM 6 C LIG 1 0.279 2.298 -0.023 0.00 0.00 +0.059 C BRANCH 5 10 ATOM 7 C LIG 1 1.609 7.231 -0.621 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.466 6.979 0.743 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.018 5.732 1.179 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.712 4.737 0.249 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.855 4.990 -1.115 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.303 6.237 -1.550 0.00 0.00 +0.000 A ENDBRANCH 5 10 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -0.509 -1.400 -0.048 0.00 0.00 +0.228 C BRANCH 13 14 ATOM 14 C LIG 1 0.295 -2.442 -0.859 0.00 0.00 +0.233 C ATOM 15 CL LIG 1 2.045 -2.348 -0.454 0.00 0.00 -0.079 Cl ATOM 16 CL LIG 1 0.118 -2.196 -2.629 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 -0.254 -4.109 -0.462 0.00 0.00 -0.079 Cl ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 N LIG 1 -1.945 -1.475 -0.318 0.00 0.00 -0.105 NA ATOM 19 H LIG 1 -2.118 -2.192 -1.021 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -2.253 -0.594 -0.726 0.00 0.00 +0.000 HD ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 1363 REMARK Name = DCSD001530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 -2.248 -0.555 1.342 0.00 0.00 +0.071 N ATOM 2 H UNK 1 -2.414 0.327 1.821 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 -2.938 -0.826 0.153 0.00 0.00 +0.520 C ATOM 4 N UNK 1 -3.830 0.139 -0.319 0.00 0.00 +0.134 N ATOM 5 H UNK 1 -3.984 1.016 0.171 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 -4.355 -0.011 -1.177 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 -2.747 -2.023 -0.546 0.00 0.00 -0.088 N ATOM 8 H UNK 1 -2.089 -2.706 -0.180 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C UNK 1 -3.458 -2.324 -1.789 0.00 0.00 +0.220 C BRANCH 9 10 ATOM 10 C UNK 1 -3.026 -3.654 -2.399 0.00 0.00 +0.049 C BRANCH 10 11 ATOM 11 C UNK 1 -1.524 -3.695 -2.714 0.00 0.00 +0.034 C BRANCH 11 12 ATOM 12 C UNK 1 -1.080 -5.053 -3.274 0.00 0.00 +0.194 C BRANCH 12 13 ATOM 13 N UNK 1 0.327 -5.043 -3.606 0.00 0.00 -0.121 NA ATOM 14 H UNK 1 0.816 -5.919 -3.668 0.00 0.00 +0.000 HD ATOM 15 H UNK 1 0.735 -4.198 -3.962 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C UNK 1 -1.389 -6.230 -2.331 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -2.156 -7.107 -2.825 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -0.848 -6.195 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 S UNK 1 -1.139 -1.631 2.074 0.00 0.00 +0.156 S ATOM 20 O UNK 1 -0.599 -0.914 3.213 0.00 0.00 -0.132 OA ATOM 21 O UNK 1 -1.858 -2.879 2.232 0.00 0.00 -0.132 OA BRANCH 19 33 ATOM 22 C UNK 1 1.859 -3.375 0.064 0.00 0.00 +0.012 A ATOM 23 C UNK 1 2.686 -4.583 -0.150 0.00 0.00 +0.069 C ATOM 24 C UNK 1 3.732 -4.021 -1.142 0.00 0.00 +0.137 C ATOM 25 O UNK 1 3.239 -2.759 -1.679 0.00 0.00 -0.483 OA ATOM 26 C UNK 1 3.942 -4.973 -2.321 0.00 0.00 +0.044 C ATOM 27 C UNK 1 5.072 -3.741 -0.452 0.00 0.00 +0.044 C ATOM 28 C UNK 1 2.212 -2.396 -0.849 0.00 0.00 +0.130 A ATOM 29 C UNK 1 1.563 -1.177 -0.901 0.00 0.00 +0.009 A ATOM 30 C UNK 1 1.966 -0.147 -1.900 0.00 0.00 +0.034 C ATOM 31 C UNK 1 0.530 -0.949 0.010 0.00 0.00 -0.003 A ATOM 32 C UNK 1 -0.191 0.364 -0.016 0.00 0.00 +0.032 C ATOM 33 C UNK 1 0.167 -1.937 0.940 0.00 0.00 +0.135 A ATOM 34 C UNK 1 0.832 -3.165 0.968 0.00 0.00 -0.003 A ATOM 35 C UNK 1 0.459 -4.239 1.933 0.00 0.00 +0.032 C ENDBRANCH 19 33 ENDBRANCH 1 19 TORSDOF 10 ENDMDL MODEL 1364 REMARK Name = DCSD001531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.821 -2.384 9.139 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -3.611 -1.236 9.217 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -4.016 -0.588 8.051 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -3.632 -1.087 6.806 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -2.843 -2.234 6.728 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -2.437 -2.882 7.895 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.427 -3.017 10.278 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.622 -4.185 10.125 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 -0.757 -5.806 14.002 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.895 -6.222 13.310 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.176 -5.695 12.049 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -1.319 -4.752 11.481 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -0.181 -4.337 12.173 0.00 0.00 -0.001 A ATOM 14 C LIG 1 0.099 -4.864 13.433 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 15 16 ATOM 16 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 N LIG 1 -1.932 0.095 4.442 0.00 0.00 -0.167 N ATOM 18 H LIG 1 -2.085 -0.475 3.615 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.639 0.252 4.893 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -0.296 0.906 5.873 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 0.222 -0.436 4.083 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 1.605 -0.363 4.433 0.00 0.00 +0.138 C ATOM 23 C LIG 1 2.044 1.099 4.376 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.382 -1.197 3.416 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.781 -0.931 5.840 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -3.763 1.669 4.115 0.00 0.00 +0.204 C BRANCH 26 27 ATOM 27 O LIG 1 -2.836 2.676 3.727 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 -3.307 3.269 3.120 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 10 ENDMDL MODEL 1365 REMARK Name = DCSD001532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.844 -1.244 -3.364 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.992 -2.190 -2.350 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.021 -3.130 -2.418 0.00 0.00 -0.001 A ATOM 4 C LIG 1 4.901 -3.123 -3.500 0.00 0.00 +0.037 A ATOM 5 C LIG 1 4.753 -2.176 -4.514 0.00 0.00 +0.148 A ATOM 6 C LIG 1 3.725 -1.237 -4.446 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.043 -2.198 -1.186 0.00 0.00 +0.056 C BRANCH 7 8 ATOM 8 C LIG 1 2.515 -1.321 -0.023 0.00 0.00 +0.157 C BRANCH 8 9 ATOM 9 N LIG 1 3.515 -1.966 0.789 0.00 0.00 -0.199 N ATOM 10 H LIG 1 3.522 -2.982 0.832 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 4.469 -1.271 1.514 0.00 0.00 +0.242 C ATOM 12 O LIG 1 4.594 -0.053 1.568 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 5.404 -2.142 2.286 0.00 0.00 +0.096 C ENDBRANCH 8 9 BRANCH 8 14 ATOM 14 C LIG 1 1.349 -1.000 0.900 0.00 0.00 +0.171 C ATOM 15 O LIG 1 0.992 -1.758 1.803 0.00 0.00 -0.294 OA ATOM 16 C LIG 1 0.606 0.281 0.625 0.00 0.00 +0.074 C ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 17 ATOM 17 O LIG 1 5.612 -2.170 -5.570 0.00 0.00 -0.424 OA BRANCH 17 18 ATOM 18 C LIG 1 6.748 -1.366 -5.381 0.00 0.00 +0.322 C ATOM 19 O LIG 1 6.999 -0.706 -4.382 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 7.627 -1.426 -6.595 0.00 0.00 +0.122 C ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 1366 REMARK Name = DCSD001533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.179 N ATOM 8 H LIG 1 3.826 -2.230 3.745 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.068 -2.868 2.226 0.00 0.00 +0.246 C ATOM 10 O LIG 1 5.394 -3.006 1.052 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.946 -3.388 3.337 0.00 0.00 +0.097 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.173 C ATOM 13 O LIG 1 -1.026 1.066 2.242 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 -0.746 -0.477 3.981 0.00 0.00 +0.077 C ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 1367 REMARK Name = DCSD001534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.089 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.926 -2.253 2.731 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.861 -2.304 3.727 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.670 -2.702 2.235 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.173 C ATOM 11 O LIG 1 -0.788 -0.257 3.752 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -1.049 1.276 2.001 0.00 0.00 +0.077 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1368 REMARK Name = DCSD001535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.257 N ATOM 8 C LIG 1 4.589 -3.448 2.140 0.00 0.00 +0.120 C ATOM 9 C LIG 1 4.306 -1.818 4.038 0.00 0.00 +0.230 C ATOM 10 O LIG 1 4.718 -2.580 4.917 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 4.245 -0.342 4.355 0.00 0.00 +0.095 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.197 C ATOM 13 O LIG 1 -1.495 0.122 2.152 0.00 0.00 -0.286 OA BRANCH 12 14 ATOM 14 C LIG 1 -0.134 0.697 4.021 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -1.140 1.244 4.712 0.00 0.00 +0.065 C BRANCH 15 16 ATOM 16 N LIG 1 -1.079 1.798 5.951 0.00 0.00 -0.303 N ATOM 17 C LIG 1 0.096 1.641 6.804 0.00 0.00 +0.112 C ATOM 18 C LIG 1 -2.261 2.365 6.596 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1369 REMARK Name = DCSD001536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.679 -2.652 2.171 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.045 -2.364 4.113 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.266 -1.965 4.972 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.317 -3.078 4.497 0.00 0.00 +0.097 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.197 C ATOM 13 O LIG 1 -0.992 1.060 2.159 0.00 0.00 -0.286 OA BRANCH 12 14 ATOM 14 C LIG 1 -0.769 -0.456 3.984 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -1.808 0.050 4.660 0.00 0.00 +0.065 C BRANCH 15 16 ATOM 16 N LIG 1 -2.288 -0.369 5.860 0.00 0.00 -0.303 N ATOM 17 C LIG 1 -1.852 -1.625 6.464 0.00 0.00 +0.112 C ATOM 18 C LIG 1 -3.436 0.275 6.492 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1370 REMARK Name = DCSD001537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.179 -1.814 -1.088 0.00 0.00 +0.011 C ATOM 2 C LIG 1 0.485 -0.895 -0.371 0.00 0.00 +0.059 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -3.825 -1.048 -1.588 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.855 -2.223 -2.307 0.00 0.00 +0.035 A ATOM 5 S LIG 1 -2.322 -2.982 -2.362 0.00 0.00 -0.086 S ATOM 6 C LIG 1 -1.612 -1.739 -1.422 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -2.525 -0.768 -1.076 0.00 0.00 +0.007 A ENDBRANCH 1 6 BRANCH 2 8 ATOM 8 C LIG 1 1.947 -1.068 -0.126 0.00 0.00 +0.249 C ATOM 9 O LIG 1 2.430 -2.200 -0.085 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 2.691 0.107 0.015 0.00 0.00 -0.273 N ATOM 11 C LIG 1 2.145 1.461 -0.064 0.00 0.00 +0.115 C ATOM 12 C LIG 1 4.130 0.021 0.227 0.00 0.00 +0.115 C ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 1371 REMARK Name = DCSD001538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.096 1.467 0.00 0.00 +0.122 C ATOM 2 C LIG 1 0.457 -0.715 0.669 0.00 0.00 +0.075 C ENDROOT BRANCH 2 3 ATOM 3 N LIG 1 1.512 -1.446 0.203 0.00 0.00 -0.302 N ATOM 4 C LIG 1 2.381 -0.939 -0.851 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.674 -2.852 0.550 0.00 0.00 +0.112 C ENDBRANCH 2 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.636 -2.424 1.978 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -0.703 -3.505 2.396 0.00 0.00 -0.191 NA ENDBRANCH 1 6 BRANCH 1 8 ATOM 8 C LIG 1 -1.562 -0.051 1.832 0.00 0.00 +0.212 C ATOM 9 O LIG 1 -1.284 1.142 1.909 0.00 0.00 -0.285 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.944 -0.475 2.138 0.00 0.00 +0.069 A ATOM 11 S LIG 1 -3.873 0.444 3.244 0.00 0.00 -0.083 S ATOM 12 C LIG 1 -5.218 -0.601 3.067 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -4.962 -1.627 2.184 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.645 -1.554 1.646 0.00 0.00 +0.010 A ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1372 REMARK Name = DCSD001539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.833 -0.153 -0.677 0.00 0.00 +0.128 A ATOM 2 N LIG 1 5.156 -0.236 -0.509 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 5.279 -1.080 0.530 0.00 0.00 -0.129 N ATOM 4 H LIG 1 6.210 -1.307 0.856 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 4.088 -1.529 1.019 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.118 -0.938 0.247 0.00 0.00 +0.097 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 4.057 -2.383 2.061 0.00 0.00 -0.105 N ATOM 8 H LIG 1 4.914 -2.686 2.550 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.172 -2.704 2.484 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 6 10 ATOM 10 C LIG 1 1.670 -1.112 0.388 0.00 0.00 +0.206 C ATOM 11 O LIG 1 1.133 -1.820 1.234 0.00 0.00 -0.286 OA BRANCH 10 12 ATOM 12 C LIG 1 0.797 -0.364 -0.569 0.00 0.00 +0.069 C ATOM 13 S LIG 1 0.436 1.263 0.176 0.00 0.00 -0.083 S ATOM 14 C LIG 1 -1.197 0.833 0.540 0.00 0.00 +0.035 C ATOM 15 C LIG 1 -1.583 -0.336 0.023 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.549 -1.065 -0.778 0.00 0.00 +0.010 C ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 1373 REMARK Name = DCSD001540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.244 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.112 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.390 -2.753 5.070 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.840 5.139 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1374 REMARK Name = DCSD001541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.314 2.738 2.103 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.935 1.827 1.248 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.187 0.820 0.640 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.817 0.723 0.886 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.196 1.635 1.740 0.00 0.00 -0.004 A ATOM 6 C LIG 1 1.944 2.642 2.349 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.008 -0.366 0.228 0.00 0.00 +0.027 C BRANCH 7 8 ATOM 8 C LIG 1 0.930 -1.662 1.046 0.00 0.00 +0.017 C BRANCH 8 9 ATOM 9 C LIG 1 0.157 -2.791 0.366 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 C LIG 1 -1.326 -2.513 0.099 0.00 0.00 +0.365 C ATOM 11 O LIG 1 -1.766 -3.008 -0.977 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 -1.925 -1.818 0.966 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 4 ENDMDL MODEL 1375 REMARK Name = DCSD001542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.044 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.218 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.197 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.310 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.766 -1.107 4.090 0.00 0.00 -0.118 N ATOM 8 H LIG 1 2.541 -1.495 4.584 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.015 -0.653 4.565 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.349 0.109 2.615 0.00 0.00 +0.082 N ATOM 11 O LIG 1 -0.291 1.322 2.926 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.352 -0.600 2.866 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 3 13 ATOM 13 O LIG 1 3.901 -2.240 2.686 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 4.562 -2.586 2.066 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 1376 REMARK Name = DCSD001543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 0.270 1.082 0.00 0.00 +0.084 C ATOM 2 N LIG 1 -1.589 -0.670 0.183 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -0.383 -0.615 -0.455 0.00 0.00 +0.081 C ATOM 4 C LIG 1 0.483 0.298 0.026 0.00 0.00 +0.022 C ATOM 5 C LIG 1 1.799 0.425 -0.562 0.00 0.00 +0.002 C ATOM 6 C LIG 1 2.131 -0.375 -1.595 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.181 -1.356 -2.112 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.042 -1.478 -1.560 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.115 0.929 1.047 0.00 0.00 +0.061 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.494 1.325 3.857 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.989 0.025 3.837 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.990 -0.321 2.927 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -2.496 0.633 2.038 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.001 1.933 2.058 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.000 2.280 2.968 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 9 16 ATOM 16 C LIG 1 0.475 1.940 1.906 0.00 0.00 +0.236 C ATOM 17 O LIG 1 -0.114 2.431 2.870 0.00 0.00 -0.283 OA ENDBRANCH 9 16 TORSDOF 2 ENDMDL MODEL 1377 REMARK Name = DCSD001544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.293 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.040 -2.225 -0.090 0.00 0.00 +0.000 A ATOM 9 C LIG 1 4.717 -3.308 0.471 0.00 0.00 +0.001 A ATOM 10 C LIG 1 5.796 -3.881 -0.203 0.00 0.00 +0.007 A ATOM 11 C LIG 1 6.197 -3.372 -1.438 0.00 0.00 +0.035 A ATOM 12 BR LIG 1 7.657 -4.149 -2.351 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 5.519 -2.290 -2.000 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.440 -1.716 -1.326 0.00 0.00 +0.001 A ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1378 REMARK Name = DCSD001545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 1.746 -1.105 4.441 0.00 0.00 +0.136 P ATOM 2 C LIG 1 0.048 -1.514 4.938 0.00 0.00 +0.241 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.722 -0.652 0.556 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.680 -0.673 1.950 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.124 A ATOM 7 C LIG 1 2.962 -1.463 2.008 0.00 0.00 +0.038 A ATOM 8 C LIG 1 3.005 -1.441 0.614 0.00 0.00 +0.003 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 2.129 0.487 5.131 0.00 0.00 +0.124 A ATOM 10 C LIG 1 1.570 0.872 6.350 0.00 0.00 +0.038 A ATOM 11 C LIG 1 1.871 2.121 6.893 0.00 0.00 +0.003 A ATOM 12 C LIG 1 2.731 2.986 6.216 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.289 2.602 4.997 0.00 0.00 +0.003 A ATOM 14 C LIG 1 2.989 1.353 4.455 0.00 0.00 +0.038 A ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 2.809 -2.364 5.110 0.00 0.00 +0.124 A ATOM 16 C LIG 1 3.852 -2.013 5.966 0.00 0.00 +0.038 A ATOM 17 C LIG 1 4.686 -3.000 6.491 0.00 0.00 +0.003 A ATOM 18 C LIG 1 4.476 -4.339 6.160 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.433 -4.690 5.303 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.599 -3.703 4.778 0.00 0.00 +0.038 A ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1379 REMARK Name = DCSD001546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.895 3.146 0.045 0.00 0.00 +0.057 A ATOM 2 C LIG 1 1.327 3.010 -1.217 0.00 0.00 +0.137 A ATOM 3 C LIG 1 1.898 3.661 -2.304 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.306 3.530 -3.667 0.00 0.00 +0.035 C ATOM 5 C LIG 1 3.029 4.430 -2.079 0.00 0.00 +0.074 A ATOM 6 N LIG 1 3.609 4.586 -0.868 0.00 0.00 -0.247 NA ATOM 7 C LIG 1 3.025 3.938 0.165 0.00 0.00 +0.102 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 3.686 5.153 -3.209 0.00 0.00 +0.140 C ATOM 9 CL LIG 1 2.740 6.586 -3.670 0.00 0.00 -0.107 Cl ENDBRANCH 5 8 BRANCH 2 10 ATOM 10 O LIG 1 0.207 2.234 -1.369 0.00 0.00 -0.476 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.944 2.617 -0.630 0.00 0.00 +0.208 C BRANCH 11 12 ATOM 12 C LIG 1 -2.185 2.186 -1.394 0.00 0.00 +0.079 C BRANCH 12 13 ATOM 13 C LIG 1 -3.464 2.576 -0.670 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 O LIG 1 -4.593 2.169 -1.432 0.00 0.00 -0.351 OA ATOM 15 C LIG 1 -5.811 2.497 -0.777 0.00 0.00 +0.174 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 6 ENDMDL MODEL 1380 REMARK Name = DCSD001547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 -2.108 0.177 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.345 -3.103 0.152 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.714 -2.819 -0.054 0.00 0.00 +0.208 A ATOM 4 N LIG 1 3.517 -3.959 -0.124 0.00 0.00 -0.031 NA ATOM 5 C LIG 1 4.804 -4.103 -0.091 0.00 0.00 +0.417 C ATOM 6 C LIG 1 5.803 -3.045 0.034 0.00 0.00 +0.112 A ATOM 7 C LIG 1 5.560 -1.695 -0.156 0.00 0.00 +0.107 A ATOM 8 S LIG 1 7.001 -0.751 -0.057 0.00 0.00 -0.075 S ATOM 9 C LIG 1 7.947 -2.099 0.342 0.00 0.00 +0.009 A ATOM 10 C LIG 1 9.392 -1.934 0.609 0.00 0.00 +0.038 C ATOM 11 N LIG 1 4.412 -1.030 -0.398 0.00 0.00 -0.202 N ATOM 12 H LIG 1 4.483 -0.033 -0.582 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 7.198 -3.250 0.360 0.00 0.00 +0.012 A ATOM 14 C LIG 1 3.094 -1.484 -0.236 0.00 0.00 +0.114 A ATOM 15 C LIG 1 2.088 -0.486 -0.217 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.744 -0.790 -0.013 0.00 0.00 +0.002 A ENDROOT BRANCH 5 17 ATOM 17 N LIG 1 5.354 -5.360 -0.193 0.00 0.00 +0.216 N ATOM 18 H LIG 1 4.738 -6.132 -0.281 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 6.342 -5.439 -0.175 0.00 0.00 +0.000 HD ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 1381 REMARK Name = DCSD001548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.389 1.365 -2.509 0.00 0.00 -0.082 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.472 0.127 -1.541 0.00 0.00 +0.081 C BRANCH 2 3 ATOM 3 C LIG 1 -1.032 0.680 -0.193 0.00 0.00 +0.127 C BRANCH 3 4 ATOM 4 C LIG 1 -0.136 1.925 -0.210 0.00 0.00 +0.366 C ATOM 5 O LIG 1 -0.363 2.742 0.728 0.00 0.00 -0.246 OA ATOM 6 O LIG 1 0.703 1.998 -1.150 0.00 0.00 -0.246 OA ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 S LIG 1 -4.255 1.251 -1.656 0.00 0.00 -0.082 S BRANCH 7 8 ATOM 8 C LIG 1 -5.046 -0.021 -2.671 0.00 0.00 +0.081 C BRANCH 8 9 ATOM 9 C LIG 1 -5.546 0.545 -3.993 0.00 0.00 +0.127 C BRANCH 9 10 ATOM 10 C LIG 1 -6.561 1.694 -3.920 0.00 0.00 +0.366 C ATOM 11 O LIG 1 -6.419 2.570 -4.821 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 -7.397 1.643 -2.976 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 7 ENDMDL MODEL 1382 REMARK Name = DCSD001549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.073 -1.248 -4.402 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.819 -0.649 -5.635 0.00 0.00 +0.011 A ATOM 5 C LIG 1 1.007 -1.293 -6.569 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 0.693 -0.554 -8.091 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.450 -2.536 -6.269 0.00 0.00 +0.011 A ATOM 8 C LIG 1 0.704 -3.135 -5.036 0.00 0.00 -0.002 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 5.078 -5.922 -2.842 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.975 -6.169 -2.025 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.053 -3.873 -3.608 0.00 0.00 -0.003 A ATOM 14 C LIG 1 5.117 -4.774 -3.634 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 16 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 17 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 18 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.268 NA ATOM 19 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 20 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C BRANCH 18 21 ATOM 21 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.105 C BRANCH 21 22 ATOM 22 C LIG 1 0.549 0.217 2.717 0.00 0.00 +0.160 C BRANCH 22 23 ATOM 23 O LIG 1 0.776 1.177 3.742 0.00 0.00 -0.349 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.400 1.415 4.503 0.00 0.00 +0.178 C BRANCH 24 25 ATOM 25 C LIG 1 -0.089 2.425 5.591 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 0.919 1.896 6.442 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 1.091 2.567 7.122 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1383 REMARK Name = DCSD001550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.209 A ATOM 5 F LIG 1 1.772 -1.105 4.016 0.00 0.00 -0.198 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.317 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.078 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.335 0.101 2.637 0.00 0.00 +0.083 N ATOM 12 O LIG 1 -0.357 0.074 3.892 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.255 0.630 1.967 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 1384 REMARK Name = DCSD001551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.162 -3.500 0.019 0.00 0.00 +0.037 A ATOM 2 C LIG 1 6.123 -4.147 1.251 0.00 0.00 +0.171 A ATOM 3 F LIG 1 7.253 -4.605 1.805 0.00 0.00 -0.202 F ATOM 4 C LIG 1 4.908 -4.314 1.904 0.00 0.00 +0.203 A ATOM 5 F LIG 1 4.878 -4.939 3.090 0.00 0.00 -0.199 F ATOM 6 C LIG 1 3.727 -3.836 1.327 0.00 0.00 +0.184 A ATOM 7 C LIG 1 3.744 -3.181 0.083 0.00 0.00 +0.100 A ATOM 8 N LIG 1 2.538 -2.694 -0.502 0.00 0.00 -0.325 N ATOM 9 C LIG 1 2.522 -2.115 -1.653 0.00 0.00 +0.086 C ATOM 10 C LIG 1 3.753 -1.910 -2.469 0.00 0.00 +0.132 C ATOM 11 C LIG 1 5.053 -2.336 -1.861 0.00 0.00 +0.205 C ATOM 12 O LIG 1 6.132 -2.136 -2.410 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 4.978 -3.022 -0.561 0.00 0.00 +0.060 A ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 1.220 -2.830 0.196 0.00 0.00 +0.086 C ATOM 15 C LIG 1 0.135 -1.848 -0.137 0.00 0.00 +0.025 C ATOM 16 C LIG 1 0.830 -1.776 1.191 0.00 0.00 +0.025 C ENDBRANCH 8 14 BRANCH 6 17 ATOM 17 O LIG 1 2.605 -4.072 2.069 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 2.294 -5.433 2.353 0.00 0.00 +0.253 C ENDBRANCH 6 17 BRANCH 10 19 ATOM 19 C LIG 1 3.573 -2.499 -3.837 0.00 0.00 +0.346 C ATOM 20 O LIG 1 3.964 -3.613 -4.160 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 2.918 -1.608 -4.634 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 2.679 -2.044 -5.976 0.00 0.00 +0.209 C ATOM 23 C LIG 1 1.949 -0.951 -6.727 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 10 19 TORSDOF 5 ENDMDL MODEL 1385 REMARK Name = DCSD001552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.269 C ATOM 2 O LIG 1 2.223 -2.045 4.780 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.100 -0.009 4.721 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.759 0.703 4.080 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 2.140 -0.894 -0.092 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.049 0.278 0.658 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.922 0.210 2.045 0.00 0.00 +0.005 A ATOM 8 C LIG 1 1.887 -1.030 2.683 0.00 0.00 +0.055 A ATOM 9 C LIG 1 1.979 -2.202 1.932 0.00 0.00 +0.005 A ATOM 10 C LIG 1 2.106 -2.135 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 0.851 0.229 6.096 0.00 0.00 +0.074 A ATOM 12 C LIG 1 0.177 1.384 6.493 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -0.068 1.619 7.846 0.00 0.00 +0.019 A ATOM 14 C LIG 1 0.361 0.698 8.802 0.00 0.00 +0.089 A ATOM 15 C LIG 1 1.035 -0.457 8.405 0.00 0.00 +0.019 A ATOM 16 C LIG 1 1.280 -0.691 7.052 0.00 0.00 +0.018 A BRANCH 14 17 ATOM 17 N LIG 1 0.111 0.935 10.170 0.00 0.00 -0.128 N ATOM 18 H LIG 1 -0.414 1.742 10.437 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 0.381 0.244 10.841 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 1386 REMARK Name = DCSD001553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.200 -0.098 0.409 0.00 0.00 +0.206 A ATOM 2 N LIG 1 3.337 0.004 1.741 0.00 0.00 -0.168 NA ATOM 3 C LIG 1 2.166 0.104 2.391 0.00 0.00 +0.373 A ATOM 4 N LIG 1 0.942 0.110 1.839 0.00 0.00 -0.155 NA ATOM 5 C LIG 1 0.960 0.001 0.501 0.00 0.00 +0.262 A ATOM 6 N LIG 1 2.047 -0.106 -0.280 0.00 0.00 -0.189 NA ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.291 0.000 -0.152 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -1.122 0.126 0.389 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.319 -0.032 -1.151 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 2.227 0.212 3.760 0.00 0.00 -0.242 OA ATOM 11 H LIG 1 1.333 0.278 4.119 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1387 REMARK Name = DCSD001554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.271 4.517 4.445 0.00 0.00 +0.146 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.580 1.453 7.196 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -4.631 2.795 7.572 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -4.208 3.784 6.683 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -3.735 3.431 5.420 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -3.684 2.088 5.045 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.107 1.099 5.933 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -4.356 5.072 3.524 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -5.472 5.738 4.340 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.595 6.254 3.443 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.149 5.153 2.545 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.046 4.484 1.731 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.922 3.965 2.625 0.00 0.00 +0.003 C ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 O LIG 1 -2.844 5.627 5.262 0.00 0.00 -0.221 OA ATOM 15 H LIG 1 -2.128 5.283 5.811 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 1 16 ATOM 16 C LIG 1 -2.029 4.051 3.634 0.00 0.00 +0.052 C BRANCH 16 17 ATOM 17 C LIG 1 -1.242 5.178 2.959 0.00 0.00 +0.075 C BRANCH 17 18 ATOM 18 N LIG 1 -0.099 4.626 2.233 0.00 0.00 -0.273 NA ATOM 19 C LIG 1 -0.542 3.984 0.988 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.637 3.358 0.240 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.728 4.386 -0.036 0.00 0.00 +0.003 C ATOM 22 C LIG 1 2.121 5.104 1.251 0.00 0.00 +0.017 C ATOM 23 C LIG 1 0.896 5.674 1.966 0.00 0.00 +0.072 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 1388 REMARK Name = DCSD001555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -1.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 O LIG 1 3.892 -2.145 -0.065 0.00 0.00 -1.000 OA ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 5 O LIG 1 3.819 -2.193 2.699 0.00 0.00 -1.000 OA ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.287 0.165 -0.198 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -0.224 0.171 -1.485 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 -1.271 0.686 0.449 0.00 0.00 +0.000 OA ENDBRANCH 8 9 BRANCH 6 12 ATOM 12 O LIG 1 1.709 -1.073 4.040 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 2.482 -1.511 4.424 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 1389 REMARK Name = DCSD001556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.690 0.253 0.308 0.00 0.00 +0.244 C ATOM 2 BR LIG 1 1.184 1.635 -0.985 0.00 0.00 -0.046 Br ATOM 3 BR LIG 1 0.078 1.011 2.004 0.00 0.00 -0.046 Br ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.475 -0.523 -0.285 0.00 0.00 +0.293 C ATOM 5 O LIG 1 -0.422 -1.732 -0.518 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 -1.606 0.222 -0.548 0.00 0.00 -0.085 N ATOM 7 H LIG 1 -2.442 -0.194 -0.944 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.635 1.216 -0.351 0.00 0.00 +0.000 HD ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 1.856 -0.600 0.562 0.00 0.00 +0.102 C ATOM 10 N LIG 1 2.779 -1.276 0.762 0.00 0.00 -0.194 NA ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 1390 REMARK Name = DCSD001557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.152 -0.057 0.094 0.00 0.00 +0.145 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 0.411 -1.743 0.713 0.00 0.00 -0.023 S BRANCH 2 3 ATOM 3 C LIG 1 -1.037 -2.436 0.178 0.00 0.00 +0.134 C ATOM 4 N LIG 1 -2.030 -2.912 -0.188 0.00 0.00 -0.184 NA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 S LIG 1 1.573 0.998 0.495 0.00 0.00 -0.023 S BRANCH 5 6 ATOM 6 C LIG 1 1.029 2.437 -0.208 0.00 0.00 +0.134 C ATOM 7 N LIG 1 0.658 3.425 -0.690 0.00 0.00 -0.184 NA ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 4 ENDMDL MODEL 1391 REMARK Name = DCSD001558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.505 -0.252 -0.130 0.00 0.00 +0.354 C ATOM 2 BR LIG 1 -1.760 -0.798 -1.533 0.00 0.00 +0.007 Br ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.200 -0.715 1.148 0.00 0.00 +0.062 N ATOM 4 O LIG 1 -0.892 -1.827 1.600 0.00 0.00 +0.036 OA ATOM 5 O LIG 1 -2.017 0.053 1.675 0.00 0.00 -0.580 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.370 1.274 -0.122 0.00 0.00 +0.272 C BRANCH 6 7 ATOM 7 O LIG 1 0.576 1.697 -1.099 0.00 0.00 -0.212 OA ATOM 8 H LIG 1 0.616 2.665 -1.045 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.818 -0.995 -0.333 0.00 0.00 +0.272 C BRANCH 9 10 ATOM 10 O LIG 1 1.741 -0.647 0.693 0.00 0.00 -0.212 OA ATOM 11 H LIG 1 2.555 -1.144 0.515 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1392 REMARK Name = DCSD001560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.677 0.430 1.287 0.00 0.00 +0.048 C ATOM 2 C LIG 1 -0.138 -0.135 0.125 0.00 0.00 +0.216 C ENDROOT BRANCH 2 3 ATOM 3 P LIG 1 -0.891 1.283 -0.949 0.00 0.00 +0.151 P ATOM 4 O LIG 1 0.359 2.017 -1.419 0.00 0.00 -0.457 OA ATOM 5 O LIG 1 -1.760 2.034 0.053 0.00 0.00 -0.355 OA ATOM 6 O LIG 1 -1.647 0.514 -2.026 0.00 0.00 -0.355 OA ENDBRANCH 2 3 BRANCH 2 7 ATOM 7 P LIG 1 0.840 -1.539 -0.778 0.00 0.00 +0.151 P ATOM 8 O LIG 1 1.052 -2.564 0.330 0.00 0.00 -0.457 OA ATOM 9 O LIG 1 -0.125 -1.954 -1.881 0.00 0.00 -0.355 OA ATOM 10 O LIG 1 2.090 -0.801 -1.241 0.00 0.00 -0.355 OA ENDBRANCH 2 7 BRANCH 2 11 ATOM 11 O LIG 1 -1.287 -0.821 0.614 0.00 0.00 -0.211 OA ATOM 12 H LIG 1 -1.774 -1.162 -0.155 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 1393 REMARK Name = DCSD001561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.265 1.154 -0.587 0.00 0.00 +0.081 A ATOM 2 C LIG 1 0.152 0.796 0.773 0.00 0.00 +0.268 A ATOM 3 O LIG 1 0.370 1.510 1.729 0.00 0.00 -0.266 OA ATOM 4 N LIG 1 0.309 -0.741 0.896 0.00 0.00 -0.264 N ATOM 5 S LIG 1 -0.050 -1.485 -0.595 0.00 0.00 +0.005 S ATOM 6 C LIG 1 0.736 -1.405 2.111 0.00 0.00 +0.142 C ATOM 7 C LIG 1 -0.389 0.053 -1.339 0.00 0.00 +0.108 A ATOM 8 CL LIG 1 -0.863 0.118 -2.987 0.00 0.00 -0.073 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1394 REMARK Name = DCSD001562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.659 -0.139 1.396 0.00 0.00 +0.366 A ATOM 2 O LIG 1 -1.178 -0.248 2.495 0.00 0.00 -0.243 OA ATOM 3 N LIG 1 0.181 -1.341 0.835 0.00 0.00 -0.150 N ATOM 4 CL LIG 1 0.375 -2.780 1.730 0.00 0.00 +0.027 Cl ATOM 5 C LIG 1 0.835 -1.169 -0.582 0.00 0.00 +0.366 A ATOM 6 O LIG 1 1.491 -2.089 -1.042 0.00 0.00 -0.243 OA ATOM 7 N LIG 1 0.677 0.143 -1.432 0.00 0.00 -0.150 N ATOM 8 CL LIG 1 1.401 0.295 -2.969 0.00 0.00 +0.027 Cl ATOM 9 C LIG 1 -0.176 1.308 -0.813 0.00 0.00 +0.366 A ATOM 10 O LIG 1 -0.315 2.336 -1.454 0.00 0.00 -0.243 OA ATOM 11 N LIG 1 -0.857 1.199 0.598 0.00 0.00 -0.150 N ATOM 12 CL LIG 1 -1.776 2.485 1.238 0.00 0.00 +0.027 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1395 REMARK Name = DCSD001563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.985 1.927 8.097 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -7.163 0.919 7.149 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -6.054 0.292 6.581 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -4.767 0.674 6.960 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -4.589 1.682 7.908 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -5.698 2.308 8.476 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -8.067 2.537 8.652 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 -9.354 2.098 8.219 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 -12.367 4.411 10.213 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -11.851 4.843 8.992 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -10.871 4.091 8.344 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -10.408 2.907 8.917 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -10.924 2.475 10.138 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -11.904 3.227 10.787 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C BRANCH 16 17 ATOM 17 N LIG 1 -1.911 0.005 4.588 0.00 0.00 -0.159 N ATOM 18 H LIG 1 -2.043 -0.756 3.930 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.623 0.324 4.964 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -0.303 1.213 5.746 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 0.263 -0.506 4.332 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 1.644 -0.290 4.629 0.00 0.00 +0.138 C ATOM 23 C LIG 1 2.016 1.131 4.207 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.450 -1.315 3.835 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.855 -0.486 6.130 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -4.033 0.672 3.873 0.00 0.00 +0.385 C ATOM 27 OXT LIG 1 -4.310 1.791 3.359 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -4.432 -0.482 3.542 0.00 0.00 -0.244 OA ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 9 ENDMDL MODEL 1396 REMARK Name = DCSD001564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.000 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.004 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.020 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.257 -4.643 -1.109 0.00 0.00 +0.057 C BRANCH 11 12 ATOM 12 CA LIG 1 6.280 -4.571 0.031 0.00 0.00 +0.199 C BRANCH 12 13 ATOM 13 N LIG 1 7.619 -4.959 -0.485 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 8.400 -4.630 0.018 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 7.642 -5.674 -1.162 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 6.527 -3.183 0.641 0.00 0.00 +0.382 C ATOM 17 OXT LIG 1 6.387 -3.091 1.892 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 6.839 -2.289 -0.198 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 1397 REMARK Name = DCSD001565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.508 -4.283 -2.607 0.00 0.00 -0.305 N ATOM 2 C LIG 1 -4.041 -4.300 -1.415 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.547 -4.179 -1.435 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.152 -4.105 -2.868 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 -3.266 -4.163 -3.518 0.00 0.00 +0.179 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -5.842 -4.333 -3.183 0.00 0.00 +0.126 C BRANCH 6 10 ATOM 7 C LIG 1 -5.377 -4.084 -7.499 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -5.596 -2.926 -6.753 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -5.746 -3.006 -5.369 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -5.675 -4.244 -4.730 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.455 -5.402 -5.476 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -5.306 -5.322 -6.861 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -6.626 -3.113 -2.612 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.937 -1.969 -2.210 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -6.638 -0.876 -1.699 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -8.027 -0.928 -1.589 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.716 -2.073 -1.991 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -8.015 -3.165 -2.503 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C LIG 1 -6.468 -5.692 -2.749 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -5.763 -6.543 -1.897 0.00 0.00 -0.002 A ATOM 21 C LIG 1 -6.323 -7.760 -1.509 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -7.587 -8.127 -1.972 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.291 -7.276 -2.824 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -7.731 -6.058 -3.212 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 1 6 BRANCH 2 25 ATOM 25 C LIG 1 -4.902 -4.379 -0.195 0.00 0.00 +0.079 C BRANCH 25 26 ATOM 26 CA LIG 1 -4.726 -3.177 0.740 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 -5.892 -2.996 1.574 0.00 0.00 -0.159 N ATOM 28 H LIG 1 -6.418 -3.820 1.846 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -6.330 -1.767 2.020 0.00 0.00 +0.422 C ATOM 30 O LIG 1 -5.802 -0.686 1.776 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -7.458 -1.915 2.789 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C LIG 1 -8.020 -0.727 3.318 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C LIG 1 -9.253 -1.093 4.135 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -10.261 -1.912 3.341 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -10.495 -3.154 3.974 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -9.681 -3.230 5.168 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -9.559 -4.236 6.113 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -8.683 -4.036 7.184 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.946 -2.846 7.302 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -8.069 -1.832 6.350 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -11.388 -4.064 3.432 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -12.050 -3.720 2.250 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -11.819 -2.483 1.627 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -10.919 -1.565 2.173 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -8.934 -2.036 5.287 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 -3.463 -3.269 1.616 0.00 0.00 +0.385 C ATOM 47 OXT LIG 1 -2.644 -2.318 1.452 0.00 0.00 -0.244 OA ATOM 48 O LIG 1 -3.387 -4.262 2.392 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 11 ENDMDL MODEL 1398 REMARK Name = DCSD001566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 1.903 -1.641 -1.048 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 2.564 0.295 -1.314 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 2.357 1.500 -1.417 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -0.468 -1.610 -1.662 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -1.108 -1.391 -2.728 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -0.290 -2.700 -1.044 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -4.278 0.856 1.081 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -3.869 -0.477 1.118 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -2.527 -0.801 0.919 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -1.594 0.208 0.682 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -2.003 1.541 0.645 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -3.345 1.865 0.844 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 3.798 -0.289 -1.379 0.00 0.00 -0.428 OA BRANCH 16 17 ATOM 17 C UNK A 0 4.900 0.603 -1.582 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C UNK A 0 6.171 -0.193 -1.629 0.00 0.00 +0.021 A ATOM 19 C UNK A 0 6.641 -0.686 -2.846 0.00 0.00 -0.001 A ATOM 20 C UNK A 0 7.822 -1.426 -2.890 0.00 0.00 -0.000 A ATOM 21 C UNK A 0 8.534 -1.674 -1.717 0.00 0.00 +0.000 A ATOM 22 C UNK A 0 8.065 -1.181 -0.499 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 6.884 -0.441 -0.455 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 1399 REMARK Name = DCSD001567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.646 -2.793 -6.764 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.204 -2.514 -7.242 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.823 -2.161 -7.106 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.926 -2.387 -6.619 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.579 -1.232 -8.078 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.718 -0.493 -8.534 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -3.731 -1.473 -9.123 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.233 0.485 -9.602 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.316 0.261 -7.347 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.123 -5.157 -6.415 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.963 -6.100 -6.385 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.044 -5.142 -6.903 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -1.547 -2.925 -3.026 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.586 -3.912 -2.304 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.611 -2.138 -3.364 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.870 -2.531 -2.807 0.00 0.00 +0.235 C BRANCH 19 23 ATOM 20 C LIG 1 -6.900 0.203 -4.130 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.616 -0.939 -4.879 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -5.631 -1.828 -4.448 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -4.930 -1.575 -3.269 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -5.214 -0.433 -2.521 0.00 0.00 -0.001 A ATOM 25 C LIG 1 -6.199 0.456 -2.951 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 1400 REMARK Name = DCSD001568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.893 1.019 0.168 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.678 1.817 -0.422 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.159 0.301 1.978 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.229 -0.236 -0.101 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 -0.201 -0.035 -0.585 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -0.671 1.074 -0.817 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.873 -1.214 -0.705 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -2.234 -1.112 -1.137 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 2.042 -1.119 -1.060 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 2.558 0.517 -5.005 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.490 0.797 -4.007 0.00 0.00 -0.000 A ATOM 14 C LIG 1 3.323 0.267 -2.728 0.00 0.00 -0.004 A ATOM 15 C LIG 1 2.223 -0.544 -2.447 0.00 0.00 -0.020 A ATOM 16 C LIG 1 1.290 -0.824 -3.446 0.00 0.00 -0.004 A ATOM 17 C LIG 1 1.458 -0.293 -4.725 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 4.682 2.565 1.741 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.858 2.644 2.740 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 5.767 2.412 0.900 0.00 0.00 +0.422 C ATOM 21 O LIG 1 5.714 2.305 -0.321 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 6.921 2.398 1.631 0.00 0.00 -0.428 OA BRANCH 22 23 ATOM 23 C LIG 1 8.133 2.245 0.882 0.00 0.00 +0.237 C BRANCH 23 24 ATOM 24 C LIG 1 9.297 2.249 1.828 0.00 0.00 +0.021 A ATOM 25 C LIG 1 9.754 1.051 2.377 0.00 0.00 -0.001 A ATOM 26 C LIG 1 10.836 1.054 3.257 0.00 0.00 -0.000 A ATOM 27 C LIG 1 11.462 2.256 3.588 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.005 3.455 3.039 0.00 0.00 -0.000 A ATOM 29 C LIG 1 9.923 3.451 2.159 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 2.424 3.439 2.229 0.00 0.00 +0.043 C BRANCH 30 31 ATOM 31 C LIG 1 1.114 3.898 1.585 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 1.327 4.804 0.392 0.00 0.00 +0.317 C ATOM 33 O LIG 1 1.908 5.880 0.419 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 0.794 4.210 -0.717 0.00 0.00 -0.456 OA BRANCH 34 35 ATOM 35 C LIG 1 0.946 4.939 -1.939 0.00 0.00 +0.136 C ATOM 36 C LIG 1 0.244 6.288 -1.792 0.00 0.00 +0.044 C ATOM 37 C LIG 1 0.299 4.114 -3.050 0.00 0.00 +0.044 C ATOM 38 C LIG 1 2.438 5.127 -2.210 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 15 ENDMDL MODEL 1401 REMARK Name = DCSD001569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 0.775 -1.428 1.292 0.00 0.00 +0.337 C ATOM 8 O LIG 1 0.984 -1.249 2.487 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 0.247 -2.561 0.748 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -0.076 -3.603 1.675 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -0.135 0.040 -0.565 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 -3.207 1.944 1.768 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.204 2.712 1.176 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -1.208 2.094 0.419 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -1.215 0.709 0.255 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -2.218 -0.059 0.847 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -3.214 0.559 1.603 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.422 C ATOM 21 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.428 OA BRANCH 22 23 ATOM 23 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.237 C BRANCH 23 24 ATOM 24 C LIG 1 3.719 7.353 -2.710 0.00 0.00 +0.021 A ATOM 25 C LIG 1 3.761 7.037 -4.068 0.00 0.00 -0.001 A ATOM 26 C LIG 1 4.571 7.774 -4.931 0.00 0.00 -0.000 A ATOM 27 C LIG 1 5.340 8.828 -4.436 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.298 9.144 -3.079 0.00 0.00 -0.000 A ATOM 29 C LIG 1 4.487 8.406 -2.216 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 4.173 1.398 3.001 0.00 0.00 +0.319 C ATOM 32 O LIG 1 4.011 0.188 3.098 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 4.040 2.312 4.004 0.00 0.00 -0.456 OA BRANCH 33 34 ATOM 34 C LIG 1 3.675 1.777 5.280 0.00 0.00 +0.136 C ATOM 35 C LIG 1 2.321 1.081 5.147 0.00 0.00 +0.044 C ATOM 36 C LIG 1 3.585 2.945 6.260 0.00 0.00 +0.044 C ATOM 37 C LIG 1 4.755 0.788 5.720 0.00 0.00 +0.044 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14 ENDMDL MODEL 1402 REMARK Name = DCSD001570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.266 -1.073 -0.035 0.00 0.00 -0.239 NA ATOM 2 C LIG 1 -0.555 -0.204 1.113 0.00 0.00 +0.243 C ATOM 3 C LIG 1 -0.241 1.209 0.614 0.00 0.00 +0.190 C ATOM 4 C LIG 1 0.586 1.016 -0.657 0.00 0.00 +0.164 C ATOM 5 C LIG 1 0.922 -0.480 -0.675 0.00 0.00 +0.119 C ENDROOT BRANCH 2 6 ATOM 6 O LIG 1 -1.917 -0.250 1.523 0.00 0.00 -0.202 OA ATOM 7 H LIG 1 -2.451 -0.026 0.743 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 1 8 ATOM 8 C LIG 1 -0.062 -2.460 0.371 0.00 0.00 +0.101 C BRANCH 8 12 ATOM 9 C LIG 1 -3.779 -4.533 0.924 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.159 -4.533 -0.325 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.951 -3.859 -0.505 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -1.362 -3.185 0.566 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -1.982 -3.185 1.815 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -3.190 -3.859 1.995 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 O LIG 1 0.549 1.890 1.582 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.259 2.497 2.581 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 0.626 3.196 3.570 0.00 0.00 +0.007 A ATOM 18 C LIG 1 0.978 4.531 3.368 0.00 0.00 -0.002 A ATOM 19 C LIG 1 1.802 5.182 4.287 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.273 4.498 5.407 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.921 3.164 5.609 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.098 2.513 4.691 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 O LIG 1 -0.218 1.391 -1.771 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.251 2.802 -1.938 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -1.110 3.135 -3.123 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -2.477 3.353 -2.952 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -3.277 3.662 -4.053 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -2.709 3.753 -5.323 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.342 3.535 -5.494 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -0.543 3.226 -4.394 0.00 0.00 -0.002 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 BRANCH 5 31 ATOM 31 C LIG 1 1.201 -1.040 -2.066 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 O LIG 1 2.299 -0.338 -2.623 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 2.618 -0.809 -3.927 0.00 0.00 +0.169 C BRANCH 33 34 ATOM 34 C LIG 1 3.784 -0.028 -4.458 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.085 -0.474 -4.227 0.00 0.00 -0.002 A ATOM 36 C LIG 1 6.169 0.252 -4.720 0.00 0.00 -0.000 A ATOM 37 C LIG 1 5.952 1.424 -5.444 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.652 1.871 -5.675 0.00 0.00 -0.000 A ATOM 39 C LIG 1 3.567 1.145 -5.182 0.00 0.00 -0.002 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 13 ENDMDL MODEL 1403 REMARK Name = DCSD001571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 0.775 -1.428 1.292 0.00 0.00 +0.337 C ATOM 8 O LIG 1 0.984 -1.249 2.487 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 0.247 -2.561 0.748 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -0.076 -3.603 1.675 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -0.135 0.040 -0.565 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 -3.207 1.944 1.768 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.204 2.712 1.176 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -1.208 2.094 0.419 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -1.215 0.709 0.255 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -2.218 -0.059 0.847 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -3.214 0.559 1.603 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.421 C ATOM 21 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.138 C ATOM 24 C LIG 1 1.647 6.009 -2.552 0.00 0.00 +0.044 C ATOM 25 C LIG 1 3.767 7.345 -2.714 0.00 0.00 +0.044 C ATOM 26 C LIG 1 2.392 7.431 -0.614 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 27 ATOM 27 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 27 28 ATOM 28 C LIG 1 4.173 1.398 3.001 0.00 0.00 +0.320 C ATOM 29 O LIG 1 3.472 1.919 3.858 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 4.662 0.125 3.025 0.00 0.00 -0.443 OA BRANCH 30 31 ATOM 31 C LIG 1 4.305 -0.651 4.173 0.00 0.00 +0.235 C BRANCH 31 32 ATOM 32 C LIG 1 4.914 -2.016 4.050 0.00 0.00 +0.021 A ATOM 33 C LIG 1 6.187 -2.260 4.566 0.00 0.00 -0.001 A ATOM 34 C LIG 1 6.755 -3.529 4.452 0.00 0.00 -0.000 A ATOM 35 C LIG 1 6.049 -4.555 3.823 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.776 -4.311 3.308 0.00 0.00 -0.000 A ATOM 37 C LIG 1 4.208 -3.042 3.421 0.00 0.00 -0.001 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 14 ENDMDL MODEL 1404 REMARK Name = DCSD001572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 3 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.421 C ATOM 5 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.647 6.009 -2.552 0.00 0.00 +0.044 C ATOM 9 C LIG 1 3.767 7.345 -2.714 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.392 7.431 -0.614 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 12 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.204 N ATOM 14 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 -0.153 0.018 -0.529 0.00 0.00 +0.023 C BRANCH 16 17 ATOM 17 C LIG 1 -1.202 0.784 0.301 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.412 1.207 -0.533 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.664 -0.083 1.476 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 20 ATOM 20 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 20 21 ATOM 21 C LIG 1 4.938 3.035 2.851 0.00 0.00 +0.320 C ATOM 22 O LIG 1 4.540 2.899 4.001 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 5.766 4.019 2.396 0.00 0.00 -0.443 OA BRANCH 23 24 ATOM 24 C LIG 1 6.194 4.967 3.379 0.00 0.00 +0.235 C BRANCH 24 28 ATOM 25 C LIG 1 8.762 7.854 1.515 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.386 8.076 1.569 0.00 0.00 -0.000 A ATOM 27 C LIG 1 6.551 7.137 2.175 0.00 0.00 -0.001 A ATOM 28 C LIG 1 7.093 5.976 2.727 0.00 0.00 +0.021 A ATOM 29 C LIG 1 8.469 5.754 2.674 0.00 0.00 -0.001 A ATOM 30 C LIG 1 9.303 6.693 2.067 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12 ENDMDL MODEL 1405 REMARK Name = DCSD001573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.893 1.019 0.168 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.678 1.817 -0.422 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.159 0.301 1.978 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.229 -0.236 -0.101 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 -0.201 -0.035 -0.585 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -0.671 1.074 -0.817 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.873 -1.214 -0.705 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -2.234 -1.112 -1.137 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 2.042 -1.119 -1.060 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 2.558 0.517 -5.005 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.490 0.797 -4.007 0.00 0.00 -0.000 A ATOM 14 C LIG 1 3.323 0.267 -2.728 0.00 0.00 -0.004 A ATOM 15 C LIG 1 2.223 -0.544 -2.447 0.00 0.00 -0.020 A ATOM 16 C LIG 1 1.290 -0.824 -3.446 0.00 0.00 -0.004 A ATOM 17 C LIG 1 1.458 -0.293 -4.725 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 4.682 2.565 1.741 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.858 2.644 2.740 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 5.767 2.412 0.900 0.00 0.00 +0.421 C ATOM 21 O LIG 1 5.714 2.305 -0.321 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 6.921 2.398 1.631 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 8.133 2.245 0.882 0.00 0.00 +0.138 C ATOM 24 C LIG 1 8.080 0.910 0.140 0.00 0.00 +0.044 C ATOM 25 C LIG 1 9.293 2.262 1.875 0.00 0.00 +0.044 C ATOM 26 C LIG 1 8.248 3.410 -0.099 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 27 ATOM 27 C LIG 1 2.424 3.439 2.229 0.00 0.00 +0.043 C BRANCH 27 28 ATOM 28 C LIG 1 2.852 4.903 2.356 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 C LIG 1 2.863 5.633 1.030 0.00 0.00 +0.317 C ATOM 30 O LIG 1 3.845 6.157 0.523 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 1.612 5.581 0.485 0.00 0.00 -0.444 OA BRANCH 31 32 ATOM 32 C LIG 1 1.472 6.207 -0.795 0.00 0.00 +0.235 C BRANCH 32 33 ATOM 33 C LIG 1 0.398 5.501 -1.570 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -0.927 5.926 -1.472 0.00 0.00 -0.001 A ATOM 35 C LIG 1 -1.925 5.270 -2.192 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -1.599 4.189 -3.010 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.274 3.763 -3.109 0.00 0.00 -0.000 A ATOM 38 C LIG 1 0.725 4.419 -2.389 0.00 0.00 -0.001 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 15 ENDMDL MODEL 1406 REMARK Name = DCSD001574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 2.987 -2.194 4.918 0.00 0.00 +0.136 P ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.672 -1.347 6.321 0.00 0.00 +0.124 A ATOM 3 C LIG 1 2.851 -0.998 7.394 0.00 0.00 +0.038 A ATOM 4 C LIG 1 3.389 -0.332 8.495 0.00 0.00 +0.003 A ATOM 5 C LIG 1 4.747 -0.016 8.524 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.567 -0.365 7.451 0.00 0.00 +0.003 A ATOM 7 C LIG 1 5.030 -1.030 6.350 0.00 0.00 +0.038 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 2.155 -3.684 5.409 0.00 0.00 +0.124 A ATOM 9 C LIG 1 2.191 -4.096 6.741 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.537 -5.267 7.126 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.847 -6.024 6.180 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.811 -5.612 4.848 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.465 -4.441 4.463 0.00 0.00 +0.038 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 4.231 -2.523 3.695 0.00 0.00 +0.124 A ATOM 15 C LIG 1 4.553 -1.551 2.748 0.00 0.00 +0.038 A ATOM 16 C LIG 1 5.530 -1.810 1.787 0.00 0.00 +0.003 A ATOM 17 C LIG 1 6.186 -3.041 1.773 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.864 -4.013 2.720 0.00 0.00 +0.003 A ATOM 19 C LIG 1 4.887 -3.754 3.681 0.00 0.00 +0.038 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.219 C BRANCH 20 24 ATOM 21 C LIG 1 -1.454 -0.045 6.796 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.437 0.873 6.532 0.00 0.00 -0.000 A ATOM 23 C LIG 1 0.608 0.529 5.675 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.637 -0.734 5.082 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -0.380 -1.652 5.347 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -1.425 -1.307 6.204 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 1407 REMARK Name = DCSD001575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -0.595 0.620 0.00 0.00 +0.171 C ATOM 2 C LIG 1 3.248 -0.088 2.062 0.00 0.00 +0.189 C ATOM 3 C LIG 1 2.259 1.089 2.137 0.00 0.00 +0.225 C ATOM 4 O LIG 1 0.961 0.752 1.613 0.00 0.00 -0.471 OA ATOM 5 C LIG 1 0.982 0.031 0.450 0.00 0.00 +0.170 C ATOM 6 C LIG 1 2.050 -0.580 -0.076 0.00 0.00 +0.045 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 4.258 0.242 -0.118 0.00 0.00 -0.344 OA BRANCH 7 8 ATOM 8 C LIG 1 5.617 -0.052 0.173 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 8.137 2.551 -2.124 0.00 0.00 +0.000 A ATOM 10 C LIG 1 7.710 2.936 -0.853 0.00 0.00 -0.000 A ATOM 11 C LIG 1 6.891 2.090 -0.106 0.00 0.00 -0.002 A ATOM 12 C LIG 1 6.498 0.858 -0.630 0.00 0.00 +0.007 A ATOM 13 C LIG 1 6.926 0.473 -1.901 0.00 0.00 -0.002 A ATOM 14 C LIG 1 7.745 1.320 -2.648 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 2.784 -1.149 2.897 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 3.841 -2.027 3.249 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 3.300 -3.120 4.124 0.00 0.00 +0.007 A ATOM 18 C LIG 1 2.818 -4.297 3.551 0.00 0.00 -0.002 A ATOM 19 C LIG 1 2.314 -5.312 4.364 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.292 -5.151 5.750 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.773 -3.974 6.322 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.277 -2.958 5.509 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 23 ATOM 23 C LIG 1 2.052 1.574 3.568 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 O LIG 1 3.302 1.988 4.089 0.00 0.00 -0.345 OA BRANCH 24 25 ATOM 25 C LIG 1 3.186 2.457 5.428 0.00 0.00 +0.169 C BRANCH 25 26 ATOM 26 C LIG 1 4.540 2.878 5.919 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.969 4.193 5.738 0.00 0.00 -0.002 A ATOM 28 C LIG 1 6.227 4.585 6.194 0.00 0.00 -0.000 A ATOM 29 C LIG 1 7.057 3.662 6.830 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.628 2.347 7.011 0.00 0.00 -0.000 A ATOM 31 C LIG 1 5.370 1.955 6.555 0.00 0.00 -0.002 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10 ENDMDL MODEL 1408 REMARK Name = DCSD001576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 CA LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.202 C BRANCH 6 7 ATOM 7 C LIG 1 1.525 -1.538 1.155 0.00 0.00 +0.385 C ATOM 8 OXT LIG 1 2.223 -2.449 0.628 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 1.109 -1.437 2.346 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB LIG 1 -0.389 -0.069 0.170 0.00 0.00 +0.060 C BRANCH 10 14 ATOM 11 CZ LIG 1 -1.414 2.470 -3.136 0.00 0.00 +0.000 A ATOM 12 CE2 LIG 1 -1.423 1.084 -3.292 0.00 0.00 -0.000 A ATOM 13 CD2 LIG 1 -1.090 0.259 -2.217 0.00 0.00 -0.004 A ATOM 14 CG LIG 1 -0.748 0.820 -0.987 0.00 0.00 -0.020 A ATOM 15 CD1 LIG 1 -0.739 2.206 -0.831 0.00 0.00 -0.004 A ATOM 16 CE1 LIG 1 -1.072 3.031 -1.905 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 18 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.421 C ATOM 20 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.138 C ATOM 23 C LIG 1 1.647 6.009 -2.552 0.00 0.00 +0.044 C ATOM 24 C LIG 1 3.767 7.345 -2.714 0.00 0.00 +0.044 C ATOM 25 C LIG 1 2.392 7.431 -0.614 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 17 BRANCH 1 26 ATOM 26 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 4.938 3.035 2.851 0.00 0.00 +0.320 C ATOM 28 O LIG 1 4.540 2.899 4.001 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 5.766 4.019 2.396 0.00 0.00 -0.443 OA BRANCH 29 30 ATOM 30 C LIG 1 6.194 4.967 3.379 0.00 0.00 +0.235 C BRANCH 30 31 ATOM 31 C LIG 1 7.093 5.976 2.727 0.00 0.00 +0.021 A ATOM 32 C LIG 1 6.551 7.137 2.175 0.00 0.00 -0.001 A ATOM 33 C LIG 1 7.386 8.076 1.569 0.00 0.00 -0.000 A ATOM 34 C LIG 1 8.762 7.854 1.515 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.303 6.693 2.067 0.00 0.00 -0.000 A ATOM 36 C LIG 1 8.469 5.754 2.674 0.00 0.00 -0.001 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13 ENDMDL MODEL 1409 REMARK Name = DCSD001577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.959 -7.668 5.915 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.286 -6.775 8.164 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.357 -6.747 6.264 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.208 -2.513 4.160 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.208 -1.226 2.562 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.427 -1.240 4.125 0.00 0.00 +0.320 C ATOM 16 O LIG 1 -0.802 -0.088 3.951 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 0.312 -1.690 5.183 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 0.661 -0.700 6.156 0.00 0.00 +0.235 C BRANCH 18 22 ATOM 19 C LIG 1 2.962 -2.549 9.269 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.603 -2.009 8.155 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.855 -1.408 7.143 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.466 -1.347 7.245 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.824 -1.887 8.360 0.00 0.00 -0.001 A ATOM 24 C LIG 1 1.572 -2.488 9.372 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 1410 REMARK Name = DCSD001578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -1.824 -1.824 -6.513 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -2.653 -1.827 -5.609 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -0.797 -2.731 -6.668 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -0.175 -2.619 -7.462 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -1.785 -0.908 -7.526 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.800 0.102 -7.494 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 -2.272 2.723 -10.849 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.080 1.592 -10.968 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -3.252 0.740 -9.877 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -2.615 1.019 -8.667 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -1.807 2.150 -8.549 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -1.635 3.002 -9.640 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 -0.017 -5.046 -6.541 0.00 0.00 +0.384 C ATOM 15 OXT LIG 1 -0.752 -6.072 -6.562 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 1.120 -4.866 -7.066 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 17 18 ATOM 18 C LIG 1 0.531 -4.501 -3.555 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 -0.792 -4.928 -2.961 0.00 0.00 +0.317 C ATOM 20 O LIG 1 -1.260 -6.057 -3.019 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.369 -3.852 -2.349 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.635 -4.101 -1.729 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -3.619 -4.567 -2.802 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.106 -2.791 -1.101 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.449 -5.175 -0.658 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1411 REMARK Name = DCSD001579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 4 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -1.573 -7.151 10.887 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.608 -7.509 10.024 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.460 -7.339 8.648 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.275 -6.812 8.134 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.239 -6.454 8.997 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -0.388 -6.623 10.373 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 15 OXT LIG 1 -4.130 -2.555 2.532 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -3.288 -1.190 4.157 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 C LIG 1 -0.610 -1.821 1.787 0.00 0.00 +0.319 C ATOM 19 O LIG 1 -1.215 -2.244 0.813 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 0.263 -0.770 1.793 0.00 0.00 -0.456 OA BRANCH 20 21 ATOM 21 C LIG 1 0.464 -0.129 0.529 0.00 0.00 +0.136 C ATOM 22 C LIG 1 1.030 -1.155 -0.452 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.455 1.012 0.744 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.879 0.411 0.039 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 1412 REMARK Name = DCSD001580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.603 0.333 -3.702 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.643 1.324 -4.104 0.00 0.00 +0.000 N ATOM 3 H1 LIG 1 2.829 1.261 -5.107 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 2.332 2.275 -3.892 0.00 0.00 +0.000 HD ATOM 5 H3 LIG 1 3.517 1.150 -3.602 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 1.484 0.284 -2.193 0.00 0.00 +0.000 C ATOM 7 O LIG 1 2.085 1.020 -1.421 0.00 0.00 +0.000 OA BRANCH 6 8 ATOM 8 O LIG 1 0.623 -0.714 -1.836 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 0.429 -0.887 -0.428 0.00 0.00 +0.000 C ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 0.289 0.706 -4.377 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 -0.732 -0.217 -4.019 0.00 0.00 +0.000 OA ATOM 12 H LIG 1 -1.540 0.069 -4.475 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1413 REMARK Name = DCSD001581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.447 0.710 5.479 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.155 1.575 3.606 0.00 0.00 +0.264 C ATOM 4 O LIG 1 0.044 1.456 2.399 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.203 2.926 4.311 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 N LIG 1 -0.792 3.883 3.412 0.00 0.00 -0.158 N ATOM 7 H LIG 1 -0.170 4.434 2.824 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -2.152 4.098 3.298 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -3.022 3.514 3.936 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -2.393 5.065 2.363 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.770 5.390 2.142 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -4.494 4.136 1.655 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.818 6.485 1.079 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -4.369 5.890 3.456 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 1.177 3.369 4.786 0.00 0.00 +0.174 C BRANCH 15 16 ATOM 16 O LIG 1 2.066 3.482 3.681 0.00 0.00 -0.347 OA BRANCH 16 17 ATOM 17 C LIG 1 3.351 3.928 4.090 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 4.242 4.027 2.886 0.00 0.00 +0.007 A ATOM 19 C LIG 1 4.309 5.219 2.165 0.00 0.00 -0.002 A ATOM 20 C LIG 1 5.136 5.312 1.046 0.00 0.00 -0.000 A ATOM 21 C LIG 1 5.896 4.212 0.648 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.830 3.020 1.369 0.00 0.00 -0.000 A ATOM 23 C LIG 1 5.002 2.928 2.488 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.270 -0.865 4.074 0.00 0.00 +0.173 C BRANCH 24 27 ATOM 25 N LIG 1 1.480 -2.230 3.118 0.00 0.00 -0.190 N ATOM 26 H LIG 1 0.745 -2.523 2.482 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 1.195 -1.290 4.099 0.00 0.00 +0.262 C ATOM 28 O LIG 1 1.999 -0.871 4.928 0.00 0.00 -0.272 OA BRANCH 25 29 ATOM 29 C LIG 1 2.782 -2.835 2.956 0.00 0.00 +0.185 C BRANCH 29 30 ATOM 30 C LIG 1 2.878 -4.020 3.824 0.00 0.00 +0.094 C ATOM 31 N LIG 1 2.955 -4.953 4.510 0.00 0.00 -0.194 NA ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.048 -3.221 1.492 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 3.021 -2.045 0.493 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.242 -2.570 -0.928 0.00 0.00 +0.000 C ATOM 35 C LIG 1 4.068 -0.978 0.815 0.00 0.00 +0.000 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 27 BRANCH 24 36 ATOM 36 C LIG 1 -1.102 -1.775 4.987 0.00 0.00 +0.031 C BRANCH 36 37 ATOM 37 C LIG 1 -2.610 -1.813 4.662 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.376 -2.778 5.567 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.201 -0.406 4.790 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 16 ENDMDL MODEL 1414 REMARK Name = DCSD001582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.152 0.579 4.320 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.547 0.916 4.978 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.131 1.461 3.878 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -2.026 1.172 3.087 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.010 2.835 4.531 0.00 0.00 +0.203 C BRANCH 5 6 ATOM 6 N LIG 1 -1.436 3.815 3.565 0.00 0.00 -0.159 N ATOM 7 H LIG 1 -2.182 3.560 2.922 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.892 5.080 3.461 0.00 0.00 +0.421 C ATOM 9 O LIG 1 0.008 5.530 4.162 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.508 5.768 2.453 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.040 7.103 2.231 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.269 7.916 3.505 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.844 7.685 1.070 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.446 7.046 1.881 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -1.804 2.909 5.843 0.00 0.00 +0.145 C ATOM 16 C LIG 1 -3.286 2.624 5.637 0.00 0.00 +0.034 C BRANCH 15 17 ATOM 17 O LIG 1 -1.306 1.963 6.789 0.00 0.00 -0.349 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.097 2.413 7.381 0.00 0.00 +0.169 C BRANCH 18 19 ATOM 19 C LIG 1 0.380 1.384 8.363 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.233 0.362 7.943 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.676 -0.595 8.855 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.268 -0.531 10.188 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.415 0.490 10.607 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -0.028 1.448 9.695 0.00 0.00 -0.002 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.087 -0.792 3.885 0.00 0.00 +0.173 C BRANCH 25 28 ATOM 26 N LIG 1 -0.040 -1.269 1.516 0.00 0.00 -0.190 N ATOM 27 H LIG 1 -1.016 -1.511 1.663 0.00 0.00 +0.000 HD ATOM 28 C LIG 1 0.715 -0.814 2.588 0.00 0.00 +0.262 C ATOM 29 O LIG 1 1.904 -0.505 2.531 0.00 0.00 -0.272 OA BRANCH 26 30 ATOM 30 C LIG 1 0.494 -1.434 0.183 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 0.423 -2.855 -0.195 0.00 0.00 +0.094 C ATOM 32 N LIG 1 0.370 -3.975 -0.494 0.00 0.00 -0.194 NA ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -0.260 -0.569 -0.839 0.00 0.00 +0.037 C BRANCH 33 34 ATOM 34 C LIG 1 -0.213 0.950 -0.568 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -1.045 1.688 -1.621 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.214 1.500 -0.564 0.00 0.00 +0.000 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 28 BRANCH 25 37 ATOM 37 C LIG 1 0.570 -1.703 4.931 0.00 0.00 +0.031 C BRANCH 37 38 ATOM 38 C LIG 1 0.728 -3.175 4.499 0.00 0.00 +0.002 C ATOM 39 C LIG 1 1.438 -4.019 5.557 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -0.648 -3.775 4.198 0.00 0.00 +0.000 C ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 1 25 TORSDOF 16 ENDMDL MODEL 1415 REMARK Name = DCSD001583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.200 2.499 5.773 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.152 0.561 4.365 0.00 0.00 -0.196 N ATOM 3 H LIG 1 -0.649 1.234 3.785 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.450 1.014 5.534 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.078 0.306 6.319 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.106 -0.812 3.935 0.00 0.00 +0.173 C BRANCH 6 9 ATOM 7 N LIG 1 -2.158 -2.089 3.873 0.00 0.00 -0.190 N ATOM 8 H LIG 1 -1.796 -2.494 4.730 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.424 -1.104 3.225 0.00 0.00 +0.262 C ATOM 10 O LIG 1 -1.757 -0.552 2.178 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.421 -2.588 3.381 0.00 0.00 +0.185 C BRANCH 11 12 ATOM 12 C LIG 1 -3.286 -4.020 3.063 0.00 0.00 +0.094 C ATOM 13 N LIG 1 -3.182 -5.147 2.811 0.00 0.00 -0.194 NA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -4.551 -2.369 4.399 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 C LIG 1 -4.815 -0.895 4.772 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -5.919 -0.821 5.832 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.207 -0.046 3.562 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 18 ATOM 18 C LIG 1 1.075 -1.087 2.995 0.00 0.00 +0.031 C BRANCH 18 19 ATOM 19 C LIG 1 1.143 -2.527 2.447 0.00 0.00 +0.002 C ATOM 20 C LIG 1 2.306 -2.726 1.474 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.268 -3.517 3.609 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 1.364 3.027 6.436 0.00 0.00 -0.161 N ATOM 23 H LIG 1 1.867 2.419 7.079 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 1.839 4.311 6.251 0.00 0.00 +0.422 C ATOM 25 O LIG 1 1.344 5.156 5.513 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 2.954 4.508 7.017 0.00 0.00 -0.428 OA BRANCH 26 27 ATOM 27 C LIG 1 3.555 5.804 6.923 0.00 0.00 +0.237 C BRANCH 27 28 ATOM 28 C LIG 1 4.757 5.853 7.820 0.00 0.00 +0.021 A ATOM 29 C LIG 1 6.010 5.488 7.326 0.00 0.00 -0.001 A ATOM 30 C LIG 1 7.128 5.532 8.159 0.00 0.00 -0.000 A ATOM 31 C LIG 1 6.993 5.942 9.486 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.741 6.308 9.979 0.00 0.00 -0.000 A ATOM 33 C LIG 1 4.623 6.263 9.146 0.00 0.00 -0.001 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 34 ATOM 34 C LIG 1 -1.078 2.698 6.599 0.00 0.00 +0.043 C BRANCH 34 35 ATOM 35 C LIG 1 -2.363 2.574 5.777 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 -2.464 3.608 4.678 0.00 0.00 +0.317 C ATOM 37 O LIG 1 -1.976 4.729 4.719 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.158 3.075 3.629 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.311 3.931 2.492 0.00 0.00 +0.136 C ATOM 40 C LIG 1 -4.074 5.183 2.924 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -4.099 3.159 1.437 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -1.922 4.294 1.968 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 18 ENDMDL MODEL 1416 REMARK Name = DCSD001584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.191 2.885 4.517 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.196 N ATOM 3 H LIG 1 -0.900 0.761 5.287 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.395 1.525 3.854 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.131 1.360 2.883 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.276 -0.866 4.077 0.00 0.00 +0.173 C BRANCH 6 9 ATOM 7 N LIG 1 1.868 -1.962 3.870 0.00 0.00 -0.190 N ATOM 8 H LIG 1 1.716 -1.818 2.876 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.919 -1.507 4.775 0.00 0.00 +0.262 C ATOM 10 O LIG 1 0.991 -1.636 5.995 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 3.074 -2.653 4.266 0.00 0.00 +0.185 C BRANCH 11 12 ATOM 12 C LIG 1 3.055 -4.017 3.712 0.00 0.00 +0.094 C ATOM 13 N LIG 1 3.042 -5.093 3.277 0.00 0.00 -0.194 NA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.333 -1.903 3.804 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 C LIG 1 4.482 -0.473 4.365 0.00 0.00 +0.003 C ATOM 16 C LIG 1 5.741 0.179 3.785 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.548 -0.447 5.892 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 18 ATOM 18 C LIG 1 -1.565 -1.618 4.433 0.00 0.00 +0.031 C BRANCH 18 19 ATOM 19 C LIG 1 -1.558 -3.118 4.075 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.845 -3.825 4.505 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -1.355 -3.288 2.567 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 0.304 3.893 3.463 0.00 0.00 -0.161 N ATOM 23 H LIG 1 1.209 4.294 3.278 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 -0.763 4.316 2.717 0.00 0.00 +0.421 C ATOM 25 O LIG 1 -1.922 3.928 2.818 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.335 5.256 1.821 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.341 5.802 0.961 0.00 0.00 +0.138 C ATOM 28 C LIG 1 -1.942 4.666 0.133 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -0.664 6.827 0.053 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -2.410 6.470 1.824 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 31 ATOM 31 C LIG 1 1.266 3.117 5.579 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 0.892 2.451 6.882 0.00 0.00 +0.320 C ATOM 33 O LIG 1 -0.261 2.216 7.220 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 2.017 2.135 7.585 0.00 0.00 -0.443 OA BRANCH 34 35 ATOM 35 C LIG 1 1.798 1.466 8.830 0.00 0.00 +0.235 C BRANCH 35 36 ATOM 36 C LIG 1 3.123 1.189 9.477 0.00 0.00 +0.021 A ATOM 37 C LIG 1 3.686 2.128 10.342 0.00 0.00 -0.001 A ATOM 38 C LIG 1 4.918 1.871 10.943 0.00 0.00 -0.000 A ATOM 39 C LIG 1 5.587 0.676 10.680 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.024 -0.263 9.816 0.00 0.00 -0.000 A ATOM 41 C LIG 1 3.792 -0.006 9.214 0.00 0.00 -0.001 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 17 ENDMDL MODEL 1417 REMARK Name = DCSD001585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.893 1.019 0.168 0.00 0.00 -0.196 N ATOM 3 H LIG 1 1.678 1.817 -0.422 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.159 0.301 1.978 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.229 -0.236 -0.101 0.00 0.00 +0.173 C BRANCH 6 9 ATOM 7 N LIG 1 -1.160 -0.391 0.230 0.00 0.00 -0.190 N ATOM 8 H LIG 1 -0.894 -0.878 1.080 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.170 0.097 -0.611 0.00 0.00 +0.262 C ATOM 10 O LIG 1 -0.373 0.690 -1.669 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.572 -0.256 -0.047 0.00 0.00 +0.185 C BRANCH 11 12 ATOM 12 C LIG 1 -3.164 -1.594 -0.208 0.00 0.00 +0.094 C ATOM 13 N LIG 1 -3.633 -2.648 -0.337 0.00 0.00 -0.194 NA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -3.295 0.520 1.066 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 C LIG 1 -2.786 1.959 1.292 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -3.546 2.598 2.458 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -2.930 2.833 0.045 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 18 ATOM 18 C LIG 1 1.983 -1.082 -1.135 0.00 0.00 +0.031 C BRANCH 18 19 ATOM 19 C LIG 1 1.291 -2.407 -1.515 0.00 0.00 +0.002 C ATOM 20 C LIG 1 2.059 -3.179 -2.589 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.130 -3.281 -0.269 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 4.682 2.565 1.741 0.00 0.00 -0.161 N ATOM 23 H LIG 1 4.942 1.823 2.386 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 5.659 3.461 1.352 0.00 0.00 +0.421 C ATOM 25 O LIG 1 5.498 4.403 0.584 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 6.845 3.143 1.952 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 7.952 3.995 1.636 0.00 0.00 +0.138 C ATOM 28 C LIG 1 8.204 3.927 0.131 0.00 0.00 +0.044 C ATOM 29 C LIG 1 9.164 3.478 2.408 0.00 0.00 +0.044 C ATOM 30 C LIG 1 7.608 5.420 2.068 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 31 ATOM 31 C LIG 1 2.424 3.439 2.229 0.00 0.00 +0.043 C BRANCH 31 32 ATOM 32 C LIG 1 1.114 3.898 1.585 0.00 0.00 +0.112 C BRANCH 32 33 ATOM 33 C LIG 1 1.327 4.804 0.392 0.00 0.00 +0.317 C ATOM 34 O LIG 1 1.908 5.880 0.419 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 0.794 4.210 -0.717 0.00 0.00 -0.444 OA BRANCH 35 36 ATOM 36 C LIG 1 0.946 4.939 -1.939 0.00 0.00 +0.235 C BRANCH 36 37 ATOM 37 C LIG 1 0.314 4.161 -3.055 0.00 0.00 +0.021 A ATOM 38 C LIG 1 -1.031 4.361 -3.370 0.00 0.00 -0.001 A ATOM 39 C LIG 1 -1.620 3.638 -4.407 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -0.865 2.715 -5.130 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.479 2.514 -4.815 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.069 3.237 -3.778 0.00 0.00 -0.001 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 18 ENDMDL MODEL 1418 REMARK Name = DCSD001586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.231 -6.211 2.834 0.00 0.00 +0.180 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.246 -6.887 3.601 0.00 0.00 -0.161 N ATOM 3 H LIG 1 2.234 -7.904 3.620 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.235 -6.236 4.312 0.00 0.00 +0.421 C ATOM 5 O LIG 1 3.379 -5.020 4.385 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 4.040 -7.151 4.931 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 5.114 -6.612 5.709 0.00 0.00 +0.138 C ATOM 8 C LIG 1 6.022 -5.798 4.787 0.00 0.00 +0.044 C ATOM 9 C LIG 1 5.879 -7.787 6.314 0.00 0.00 +0.044 C ATOM 10 C LIG 1 4.524 -5.731 6.809 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.809 -5.957 1.446 0.00 0.00 +0.262 C ATOM 12 O LIG 1 2.575 -6.739 0.887 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 1.328 -4.779 0.885 0.00 0.00 -0.194 N ATOM 14 H LIG 1 0.696 -4.204 1.439 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.677 -4.329 -0.438 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C LIG 1 2.974 -3.556 -0.298 0.00 0.00 +0.337 C ATOM 17 O LIG 1 3.524 -3.292 0.763 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 3.399 -3.163 -1.536 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 4.594 -2.375 -1.557 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 0.599 -3.436 -1.058 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -0.616 -4.194 -1.629 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -1.632 -3.257 -2.285 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.297 -4.993 -0.514 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 24 ATOM 24 C LIG 1 -0.060 -7.031 2.732 0.00 0.00 +0.058 C BRANCH 24 28 ATOM 25 C LIG 1 -2.482 -6.764 6.274 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.661 -5.849 5.236 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -1.875 -5.936 4.087 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -0.910 -6.937 3.976 0.00 0.00 -0.020 A ATOM 29 C LIG 1 -0.732 -7.852 5.014 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.518 -7.765 6.163 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1419 REMARK Name = DCSD001587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.282 -0.865 4.072 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.543 -1.531 4.614 0.00 0.00 +0.262 C ATOM 3 O LIG 1 -2.674 -1.217 4.250 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 -1.249 -2.549 5.511 0.00 0.00 -0.194 N ATOM 5 H LIG 1 -0.280 -2.742 5.743 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 -2.261 -3.374 6.132 0.00 0.00 +0.194 C BRANCH 6 7 ATOM 7 C LIG 1 -1.754 -3.696 7.524 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -0.649 -3.393 7.957 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.703 -4.416 8.194 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -2.342 -4.837 9.513 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -2.522 -4.668 5.357 0.00 0.00 +0.033 C BRANCH 11 12 ATOM 12 C LIG 1 -3.889 -5.324 5.639 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -4.071 -6.639 4.882 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -5.014 -4.354 5.267 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.161 N ATOM 16 H LIG 1 -0.719 1.196 3.850 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.159 0.963 5.705 0.00 0.00 +0.421 C ATOM 18 O LIG 1 0.667 0.264 6.575 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.018 2.315 5.801 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 0.434 2.919 7.019 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -0.339 2.303 8.184 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.154 4.417 6.921 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.933 2.660 7.162 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 15 BRANCH 1 24 ATOM 24 C LIG 1 -0.220 -1.009 2.546 0.00 0.00 +0.031 C BRANCH 24 25 ATOM 25 C LIG 1 -0.243 -2.463 2.032 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -0.236 -2.541 0.505 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.958 -3.228 2.594 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1420 REMARK Name = DCSD001588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.362 -5.195 3.201 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.619 -4.240 4.279 0.00 0.00 -0.161 N ATOM 3 H LIG 1 2.471 -4.330 4.807 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.754 -3.229 4.604 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.319 -2.987 4.061 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.274 -2.514 5.646 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 0.482 -1.414 6.106 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.307 -0.425 4.955 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.230 -0.761 7.266 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.871 -1.951 6.573 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.937 -4.588 1.924 0.00 0.00 +0.262 C ATOM 12 O LIG 1 2.931 -3.864 1.918 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 1.229 -4.970 0.790 0.00 0.00 -0.194 N ATOM 14 H LIG 1 0.418 -5.573 0.908 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.583 -4.556 -0.543 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C LIG 1 0.280 -4.403 -1.304 0.00 0.00 +0.337 C ATOM 17 O LIG 1 -0.826 -4.694 -0.868 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 0.545 -3.938 -2.562 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -0.593 -3.792 -3.417 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 2.488 -5.567 -1.252 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 3.307 -4.990 -2.424 0.00 0.00 +0.002 C ATOM 22 C LIG 1 4.149 -6.055 -3.127 0.00 0.00 +0.000 C ATOM 23 C LIG 1 4.217 -3.868 -1.914 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 24 ATOM 24 C LIG 1 2.053 -6.524 3.507 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 1.429 -7.651 2.718 0.00 0.00 +0.320 C ATOM 26 O LIG 1 0.236 -7.928 2.752 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 2.378 -8.270 1.959 0.00 0.00 -0.443 OA BRANCH 27 28 ATOM 28 C LIG 1 1.906 -9.341 1.135 0.00 0.00 +0.235 C BRANCH 28 32 ATOM 29 C LIG 1 5.209 -10.982 -1.056 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.878 -11.497 0.198 0.00 0.00 -0.000 A ATOM 31 C LIG 1 3.804 -10.963 0.910 0.00 0.00 -0.001 A ATOM 32 C LIG 1 3.061 -9.914 0.368 0.00 0.00 +0.021 A ATOM 33 C LIG 1 3.391 -9.399 -0.885 0.00 0.00 -0.001 A ATOM 34 C LIG 1 4.465 -9.933 -1.597 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 14 ENDMDL MODEL 1421 REMARK Name = DCSD001589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.282 -0.865 4.072 0.00 0.00 +0.176 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.249 -2.549 5.511 0.00 0.00 -0.190 N ATOM 3 H LIG 1 -0.280 -2.742 5.743 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.543 -1.531 4.614 0.00 0.00 +0.262 C ATOM 5 O LIG 1 -2.674 -1.217 4.250 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.261 -3.374 6.132 0.00 0.00 +0.185 C BRANCH 6 7 ATOM 7 C LIG 1 -2.070 -4.772 5.713 0.00 0.00 +0.094 C ATOM 8 N LIG 1 -1.923 -5.875 5.384 0.00 0.00 -0.194 NA ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.218 -3.262 7.664 0.00 0.00 +0.037 C BRANCH 9 10 ATOM 10 C LIG 1 -2.454 -1.842 8.221 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -2.330 -1.859 9.747 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.818 -1.276 7.823 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.161 N ATOM 14 H LIG 1 -0.719 1.196 3.850 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.159 0.963 5.705 0.00 0.00 +0.421 C ATOM 16 O LIG 1 0.667 0.264 6.575 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.018 2.315 5.801 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 0.434 2.919 7.019 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -0.339 2.303 8.184 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.154 4.417 6.921 0.00 0.00 +0.044 C ATOM 21 C LIG 1 1.933 2.660 7.162 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 13 BRANCH 1 22 ATOM 22 C LIG 1 -0.220 -1.009 2.546 0.00 0.00 +0.031 C BRANCH 22 23 ATOM 23 C LIG 1 -0.243 -2.463 2.032 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -0.236 -2.541 0.505 0.00 0.00 +0.000 C ATOM 25 C LIG 1 0.958 -3.228 2.594 0.00 0.00 +0.000 C ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 1422 REMARK Name = DCSD001590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.476 0.728 0.00 0.00 +0.245 C ATOM 2 C LIG 1 2.482 1.782 1.366 0.00 0.00 +0.205 C ATOM 3 O LIG 1 1.319 2.618 1.517 0.00 0.00 -0.323 OA ATOM 4 C LIG 1 0.167 1.934 1.004 0.00 0.00 +0.281 C ATOM 5 C LIG 1 0.694 0.843 0.087 0.00 0.00 +0.267 C ENDROOT BRANCH 4 6 ATOM 6 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.325 OA ATOM 7 C LIG 1 -1.093 2.327 2.949 0.00 0.00 +0.177 C ENDBRANCH 4 6 BRANCH 1 8 ATOM 8 O LIG 1 1.771 -0.488 1.750 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 2.807 -1.319 2.044 0.00 0.00 +0.341 C ATOM 10 O LIG 1 3.908 -1.310 1.517 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 1.707 -4.059 5.135 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.787 -3.114 4.681 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.146 -2.220 3.672 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.425 -2.271 3.118 0.00 0.00 +0.076 A ATOM 15 C LIG 1 3.345 -3.216 3.571 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.986 -4.110 4.580 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 C LIG 1 3.489 2.539 0.511 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 4.630 1.720 0.324 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 5.637 2.253 -0.426 0.00 0.00 +0.341 C ATOM 20 O LIG 1 5.635 3.360 -0.942 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 6.769 1.300 -0.548 0.00 0.00 +0.076 A ATOM 22 C LIG 1 7.029 0.391 0.478 0.00 0.00 +0.006 A ATOM 23 C LIG 1 8.093 -0.504 0.363 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.896 -0.490 -0.776 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.636 0.418 -1.802 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.573 1.314 -1.688 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 27 ATOM 27 O LIG 1 0.917 1.395 -1.204 0.00 0.00 -0.440 OA BRANCH 27 28 ATOM 28 C LIG 1 0.837 0.526 -2.249 0.00 0.00 +0.341 C ATOM 29 O LIG 1 0.595 -0.668 -2.171 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 1.090 1.224 -3.535 0.00 0.00 +0.076 A ATOM 31 C LIG 1 1.361 2.592 -3.545 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.598 3.248 -4.753 0.00 0.00 +0.000 A ATOM 33 C LIG 1 1.565 2.535 -5.951 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.294 1.167 -5.942 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.057 0.511 -4.734 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 11 ENDMDL MODEL 1423 REMARK Name = DCSD001591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -2.083 -4.986 0.424 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 -2.800 -5.673 0.643 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 -2.047 -3.812 1.166 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 -1.233 -2.904 1.004 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 -3.124 -3.774 2.247 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 N UNK A 1 -3.498 -2.371 2.427 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 -3.006 -1.829 3.119 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 -4.484 -1.761 1.700 0.00 0.00 +0.422 C ATOM 9 O UNK A 0 -5.170 -2.281 0.826 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 -4.593 -0.459 2.099 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 -5.589 0.319 1.427 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C UNK A 0 -5.577 1.714 1.981 0.00 0.00 +0.021 A ATOM 13 C UNK A 0 -4.757 2.685 1.406 0.00 0.00 -0.001 A ATOM 14 C UNK A 0 -4.745 3.981 1.921 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -5.553 4.307 3.010 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -6.373 3.336 3.585 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -6.385 2.039 3.071 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C UNK A 1 -2.573 -4.340 3.557 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C UNK A 1 -2.647 -5.848 3.567 0.00 0.00 +0.319 C ATOM 20 O UNK A 1 -3.455 -6.495 2.913 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O UNK A 1 -1.674 -6.357 4.376 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C UNK A 1 -1.616 -7.785 4.446 0.00 0.00 +0.136 C ATOM 23 C UNK A 1 -2.946 -8.299 4.995 0.00 0.00 +0.044 C ATOM 24 C UNK A 1 -0.469 -8.153 5.385 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 -1.358 -8.331 3.043 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C UNK A 1 -1.155 -5.281 -0.639 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 C UNK A 1 -0.926 -6.789 -0.632 0.00 0.00 +0.262 C ATOM 28 O UNK A 1 -1.808 -7.598 -0.351 0.00 0.00 -0.272 OA ATOM 29 N LEU A 2 0.362 -7.120 -1.026 0.00 0.00 -0.203 N ATOM 30 H LEU A 2 1.012 -6.368 -1.235 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 CA LEU A 2 0.827 -8.483 -1.153 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LEU A 2 0.479 -9.028 -2.542 0.00 0.00 +0.204 C BRANCH 32 33 ATOM 33 O LEU A 2 1.167 -8.305 -3.555 0.00 0.00 -0.218 OA ATOM 34 H LEU A 2 0.906 -8.695 -4.404 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 CB LEU A 2 2.335 -8.581 -0.860 0.00 0.00 +0.024 C BRANCH 35 36 ATOM 36 CG LEU A 2 2.904 -10.016 -0.833 0.00 0.00 +0.002 C ATOM 37 CD2 LEU A 2 4.414 -10.044 -0.593 0.00 0.00 +0.000 C ATOM 38 CD1 LEU A 2 2.195 -10.829 0.254 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C UNK A 1 -1.678 -4.828 -2.006 0.00 0.00 +0.057 C BRANCH 39 43 ATOM 40 C UNK A 1 -1.172 -0.609 -2.663 0.00 0.00 +0.000 A ATOM 41 C UNK A 1 -0.167 -1.500 -3.041 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -0.331 -2.868 -2.828 0.00 0.00 -0.004 A ATOM 43 C UNK A 1 -1.501 -3.347 -2.237 0.00 0.00 -0.020 A ATOM 44 C UNK A 1 -2.506 -2.456 -1.860 0.00 0.00 -0.004 A ATOM 45 C UNK A 1 -2.341 -1.088 -2.073 0.00 0.00 -0.000 A ENDBRANCH 39 43 ENDBRANCH 26 39 ENDBRANCH 1 26 TORSDOF 18 ENDMDL MODEL 1424 REMARK Name = DCSD001592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 1.437 1.887 -0.189 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.421 C ATOM 9 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 7.853 1.042 -0.677 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 9.313 2.315 0.921 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 7.968 3.553 -0.801 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 15 16 ATOM 16 C UNK A 1 2.628 4.896 2.244 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C UNK A 1 2.041 5.377 0.935 0.00 0.00 +0.317 C ATOM 18 O UNK A 1 2.648 6.007 0.080 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O UNK A 1 0.741 4.965 0.853 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C UNK A 1 0.057 5.320 -0.353 0.00 0.00 +0.235 C BRANCH 20 21 ATOM 21 C UNK A 1 -1.349 4.801 -0.289 0.00 0.00 +0.021 A ATOM 22 C UNK A 1 -2.362 5.595 0.249 0.00 0.00 -0.001 A ATOM 23 C UNK A 1 -3.669 5.113 0.308 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -3.964 3.836 -0.171 0.00 0.00 +0.000 A ATOM 25 C UNK A 1 -2.951 3.042 -0.709 0.00 0.00 -0.000 A ATOM 26 C UNK A 1 -1.644 3.524 -0.768 0.00 0.00 -0.001 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C UNK A 1 1.055 -0.186 0.083 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C UNK A 1 -0.385 0.002 0.548 0.00 0.00 +0.262 C ATOM 29 O UNK A 1 -1.355 -0.209 -0.177 0.00 0.00 -0.272 OA ATOM 30 N LEU A 2 -0.455 0.385 1.880 0.00 0.00 -0.203 N ATOM 31 H LEU A 2 0.414 0.533 2.386 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 CA LEU A 2 -1.701 0.584 2.584 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LEU A 2 -2.202 -0.749 3.151 0.00 0.00 +0.204 C BRANCH 33 34 ATOM 34 O LEU A 2 -1.300 -1.252 4.128 0.00 0.00 -0.218 OA ATOM 35 H LEU A 2 -1.671 -2.091 4.445 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 CB LEU A 2 -1.550 1.653 3.682 0.00 0.00 +0.024 C BRANCH 36 37 ATOM 37 CG LEU A 2 -2.860 2.041 4.401 0.00 0.00 +0.002 C ATOM 38 CD2 LEU A 2 -2.636 3.064 5.516 0.00 0.00 +0.000 C ATOM 39 CD1 LEU A 2 -3.859 2.600 3.384 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C UNK A 1 1.088 -0.601 -1.392 0.00 0.00 +0.057 C BRANCH 40 44 ATOM 41 C UNK A 1 5.088 -1.095 -2.889 0.00 0.00 +0.000 A ATOM 42 C UNK A 1 4.418 -2.177 -2.320 0.00 0.00 -0.000 A ATOM 43 C UNK A 1 3.120 -2.017 -1.834 0.00 0.00 -0.004 A ATOM 44 C UNK A 1 2.492 -0.774 -1.918 0.00 0.00 -0.020 A ATOM 45 C UNK A 1 3.163 0.308 -2.487 0.00 0.00 -0.004 A ATOM 46 C UNK A 1 4.460 0.148 -2.973 0.00 0.00 -0.000 A ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1425 REMARK Name = DCSD001593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.194 2.505 5.766 0.00 0.00 +0.180 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 0.455 1.022 5.527 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 1.097 0.322 6.307 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 -0.156 0.562 4.365 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 -0.665 1.231 3.791 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 -0.108 -0.811 3.932 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -1.258 -1.539 4.619 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -2.440 -1.278 4.403 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 -0.808 -2.547 5.461 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 0.191 -2.695 5.569 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 -1.694 -3.422 6.194 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 -2.100 -4.611 5.318 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 -0.969 -5.411 4.999 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 -1.290 -6.142 4.446 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 -1.050 -3.877 7.516 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 -1.970 -4.703 8.441 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 -1.257 -5.172 9.710 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 -3.200 -3.873 8.819 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 -0.230 -0.944 2.409 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 -0.250 -2.394 1.886 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 -0.430 -2.464 0.369 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 1.047 -3.105 2.285 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N UNK A 1 1.362 3.045 6.414 0.00 0.00 -0.161 N ATOM 24 H UNK A 1 1.878 2.442 7.051 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 1.822 4.332 6.222 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 1.310 5.172 5.489 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 2.944 4.540 6.974 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 3.533 5.842 6.871 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 3.942 6.077 5.418 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 4.756 5.867 7.785 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 2.503 6.877 7.322 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 32 ATOM 32 C UNK A 1 -1.075 2.694 6.607 0.00 0.00 +0.058 C BRANCH 32 36 ATOM 33 C UNK A 1 -0.847 0.731 10.425 0.00 0.00 +0.139 A ATOM 34 C UNK A 1 -0.412 2.050 10.291 0.00 0.00 +0.037 A ATOM 35 C UNK A 1 -0.486 2.686 9.052 0.00 0.00 -0.001 A ATOM 36 C UNK A 1 -0.995 2.004 7.947 0.00 0.00 -0.020 A ATOM 37 C UNK A 1 -1.429 0.686 8.080 0.00 0.00 -0.001 A ATOM 38 C UNK A 1 -1.356 0.049 9.319 0.00 0.00 +0.037 A BRANCH 33 39 ATOM 39 O UNK A 1 -0.777 0.110 11.633 0.00 0.00 -0.471 OA BRANCH 39 40 ATOM 40 C UNK A 1 -1.240 -1.238 11.699 0.00 0.00 +0.232 C BRANCH 40 44 ATOM 41 C UNK A 1 -0.871 -2.651 15.733 0.00 0.00 +0.000 A ATOM 42 C UNK A 1 -2.047 -2.026 15.318 0.00 0.00 -0.000 A ATOM 43 C UNK A 1 -2.167 -1.567 14.006 0.00 0.00 -0.001 A ATOM 44 C UNK A 1 -1.111 -1.733 13.110 0.00 0.00 +0.021 A ATOM 45 C UNK A 1 0.065 -2.357 13.526 0.00 0.00 -0.001 A ATOM 46 C UNK A 1 0.185 -2.816 14.837 0.00 0.00 -0.000 A ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 18 ENDMDL MODEL 1426 REMARK Name = DCSD001594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 1.437 1.887 -0.189 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 1.055 -0.186 0.083 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -0.408 0.154 -0.184 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -0.777 0.799 -1.163 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 -1.253 -0.393 0.772 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 -0.855 -0.921 1.542 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 -2.692 -0.264 0.725 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 -3.350 -1.529 1.284 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 -2.899 -2.683 0.585 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 -3.350 -3.445 0.983 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 -3.155 1.001 1.470 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 -4.665 1.307 1.361 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 -5.073 2.541 2.167 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 -5.045 1.504 -0.109 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 1.643 -0.965 -1.100 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 0.908 -2.277 -1.441 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 1.504 -2.979 -2.662 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 0.948 -3.219 -0.234 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 24 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 7.853 1.042 -0.677 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 9.313 2.315 0.921 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 7.968 3.553 -0.801 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 32 ATOM 32 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 32 33 ATOM 33 C UNK A 1 3.011 4.836 2.539 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C UNK A 1 2.812 5.635 1.270 0.00 0.00 +0.317 C ATOM 35 O UNK A 1 3.700 6.200 0.647 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O UNK A 1 1.491 5.596 0.923 0.00 0.00 -0.444 OA BRANCH 36 37 ATOM 37 C UNK A 1 1.150 6.287 -0.283 0.00 0.00 +0.235 C BRANCH 37 41 ATOM 38 C UNK A 1 -3.066 5.899 -0.974 0.00 0.00 +0.000 A ATOM 39 C UNK A 1 -2.577 6.971 -0.228 0.00 0.00 -0.000 A ATOM 40 C UNK A 1 -1.206 7.097 -0.003 0.00 0.00 -0.001 A ATOM 41 C UNK A 1 -0.325 6.151 -0.525 0.00 0.00 +0.021 A ATOM 42 C UNK A 1 -0.814 5.079 -1.271 0.00 0.00 -0.001 A ATOM 43 C UNK A 1 -2.184 4.953 -1.496 0.00 0.00 -0.000 A ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 19 ENDMDL MODEL 1427 REMARK Name = DCSD001595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.191 2.885 4.517 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 0.395 1.525 3.854 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 1.131 1.360 2.883 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 -0.318 0.513 4.489 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 -0.900 0.761 5.287 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 -0.276 -0.866 4.077 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -0.410 -1.715 5.337 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -1.422 -1.721 6.035 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 0.713 -2.501 5.556 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 1.499 -2.434 4.917 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 0.824 -3.435 6.654 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 0.206 -4.781 6.261 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 0.931 -5.376 5.192 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 0.494 -6.219 4.992 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 2.288 -3.585 7.103 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 2.500 -4.455 8.361 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 3.977 -4.611 8.725 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 1.742 -3.842 9.543 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 -1.394 -1.210 3.084 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 -1.444 -2.689 2.653 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 -2.611 -2.982 1.708 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 -0.125 -3.075 1.977 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 C UNK A 0 -0.763 4.316 2.717 0.00 0.00 +0.422 C ATOM 24 O UNK A 0 -1.922 3.928 2.818 0.00 0.00 -0.225 OA ATOM 25 N UNK A 1 0.304 3.893 3.463 0.00 0.00 -0.161 N ATOM 26 H UNK A 1 1.209 4.294 3.278 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 O UNK A 0 -0.335 5.256 1.821 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C UNK A 0 -1.341 5.802 0.961 0.00 0.00 +0.237 C BRANCH 28 32 ATOM 29 C UNK A 0 0.465 8.685 -1.652 0.00 0.00 +0.000 A ATOM 30 C UNK A 0 0.391 7.346 -2.036 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 -0.196 6.409 -1.186 0.00 0.00 -0.001 A ATOM 32 C UNK A 0 -0.710 6.811 0.047 0.00 0.00 +0.021 A ATOM 33 C UNK A 0 -0.636 8.150 0.430 0.00 0.00 -0.001 A ATOM 34 C UNK A 0 -0.049 9.087 -0.419 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 35 ATOM 35 C UNK A 1 1.266 3.117 5.579 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 C UNK A 1 0.892 2.451 6.882 0.00 0.00 +0.319 C ATOM 37 O UNK A 1 -0.261 2.216 7.220 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O UNK A 1 2.017 2.135 7.585 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C UNK A 1 1.798 1.466 8.830 0.00 0.00 +0.136 C ATOM 40 C UNK A 1 0.967 2.378 9.732 0.00 0.00 +0.044 C ATOM 41 C UNK A 1 3.165 1.195 9.454 0.00 0.00 +0.044 C ATOM 42 C UNK A 1 1.063 0.155 8.555 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 18 ENDMDL MODEL 1428 REMARK Name = DCSD001596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 1.437 1.887 -0.189 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 1.055 -0.186 0.083 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -0.032 -0.303 1.148 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -0.984 0.471 1.220 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 0.164 -1.402 1.973 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 0.979 -1.991 1.831 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 -0.748 -1.770 3.033 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 -1.875 -2.644 2.474 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 -1.362 -3.875 1.981 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 -2.120 -4.379 1.644 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 -0.001 -2.465 4.185 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 -0.862 -2.773 5.429 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 -0.080 -3.512 6.516 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 -1.428 -1.470 6.000 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 0.433 -0.254 -1.318 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 -0.374 -1.536 -1.606 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 -1.015 -1.522 -2.994 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 0.535 -2.761 -1.470 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.422 C ATOM 24 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA ATOM 25 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 26 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.237 C BRANCH 28 32 ATOM 29 C UNK A 0 11.723 2.249 2.274 0.00 0.00 +0.000 A ATOM 30 C UNK A 0 11.060 1.058 1.978 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 9.854 1.086 1.278 0.00 0.00 -0.001 A ATOM 32 C UNK A 0 9.311 2.305 0.874 0.00 0.00 +0.021 A ATOM 33 C UNK A 0 9.973 3.497 1.169 0.00 0.00 -0.001 A ATOM 34 C UNK A 0 11.180 3.468 1.870 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 35 ATOM 35 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C UNK A 1 3.011 4.836 2.539 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C UNK A 1 2.812 5.635 1.270 0.00 0.00 +0.317 C ATOM 38 O UNK A 1 1.738 5.815 0.713 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O UNK A 1 4.015 6.145 0.873 0.00 0.00 -0.456 OA BRANCH 39 40 ATOM 40 C UNK A 1 3.982 6.957 -0.305 0.00 0.00 +0.136 C ATOM 41 C UNK A 1 3.467 6.108 -1.467 0.00 0.00 +0.044 C ATOM 42 C UNK A 1 5.407 7.431 -0.578 0.00 0.00 +0.044 C ATOM 43 C UNK A 1 3.058 8.147 -0.050 0.00 0.00 +0.044 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 19 ENDMDL MODEL 1429 REMARK Name = DCSD001597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.743 0.809 0.757 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 1.461 1.147 1.673 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 3.227 1.142 -0.997 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 3.376 2.586 0.946 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 N UNK A 1 3.863 3.597 0.007 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 4.819 3.542 -0.304 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 3.080 4.614 -0.469 0.00 0.00 +0.421 C ATOM 9 O UNK A 0 1.903 4.818 -0.188 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 3.819 5.385 -1.320 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 3.136 6.500 -1.906 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 1.956 5.973 -2.721 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 4.131 7.226 -2.808 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 2.656 7.420 -0.784 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C UNK A 1 4.533 2.066 1.799 0.00 0.00 +0.141 C BRANCH 15 16 ATOM 16 C UNK A 1 4.023 1.426 3.068 0.00 0.00 +0.320 C ATOM 17 O UNK A 1 2.956 1.713 3.595 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O UNK A 1 4.906 0.481 3.502 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C UNK A 1 4.521 -0.226 4.685 0.00 0.00 +0.235 C BRANCH 19 20 ATOM 20 C UNK A 1 5.588 -1.222 5.029 0.00 0.00 +0.021 A ATOM 21 C UNK A 1 6.641 -0.854 5.867 0.00 0.00 -0.001 A ATOM 22 C UNK A 1 7.634 -1.780 6.187 0.00 0.00 -0.000 A ATOM 23 C UNK A 1 7.574 -3.074 5.670 0.00 0.00 +0.000 A ATOM 24 C UNK A 1 6.521 -3.443 4.833 0.00 0.00 -0.000 A ATOM 25 C UNK A 1 5.528 -2.517 4.512 0.00 0.00 -0.001 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C UNK A 1 1.034 -0.317 0.194 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 C UNK A 1 1.807 -1.574 0.577 0.00 0.00 +0.262 C ATOM 28 O UNK A 1 2.392 -1.698 1.651 0.00 0.00 -0.272 OA ATOM 29 N LEU A 2 1.721 -2.555 -0.401 0.00 0.00 -0.203 N ATOM 30 H LEU A 2 1.210 -2.344 -1.253 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 CA LEU A 2 2.322 -3.863 -0.268 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LEU A 2 1.448 -4.914 -0.959 0.00 0.00 +0.204 C BRANCH 32 33 ATOM 33 O LEU A 2 1.383 -4.676 -2.359 0.00 0.00 -0.218 OA ATOM 34 H LEU A 2 0.819 -5.371 -2.735 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 CB LEU A 2 3.761 -3.866 -0.813 0.00 0.00 +0.024 C BRANCH 35 36 ATOM 36 CG LEU A 2 4.542 -5.180 -0.591 0.00 0.00 +0.002 C ATOM 37 CD2 LEU A 2 5.942 -5.141 -1.203 0.00 0.00 +0.000 C ATOM 38 CD1 LEU A 2 4.644 -5.470 0.909 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C UNK A 1 -0.410 -0.404 0.700 0.00 0.00 +0.057 C BRANCH 39 43 ATOM 40 C UNK A 1 -3.045 2.331 -1.314 0.00 0.00 +0.000 A ATOM 41 C UNK A 1 -2.857 1.044 -1.819 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -2.003 0.157 -1.165 0.00 0.00 -0.004 A ATOM 43 C UNK A 1 -1.335 0.556 -0.007 0.00 0.00 -0.020 A ATOM 44 C UNK A 1 -1.523 1.843 0.497 0.00 0.00 -0.004 A ATOM 45 C UNK A 1 -2.377 2.731 -0.157 0.00 0.00 -0.000 A ENDBRANCH 39 43 ENDBRANCH 26 39 ENDBRANCH 1 26 TORSDOF 18 ENDMDL MODEL 1430 REMARK Name = DCSD001598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 1.437 1.887 -0.189 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.422 C ATOM 9 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C UNK A 0 9.311 2.305 0.874 0.00 0.00 +0.021 A ATOM 13 C UNK A 0 9.854 1.086 1.278 0.00 0.00 -0.001 A ATOM 14 C UNK A 0 11.060 1.058 1.978 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 11.723 2.249 2.274 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 11.180 3.468 1.870 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 9.973 3.497 1.169 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C UNK A 1 3.011 4.836 2.539 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 C UNK A 1 2.812 5.635 1.270 0.00 0.00 +0.317 C ATOM 21 O UNK A 1 1.738 5.815 0.713 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O UNK A 1 4.015 6.145 0.873 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C UNK A 1 3.982 6.957 -0.305 0.00 0.00 +0.136 C ATOM 24 C UNK A 1 3.467 6.108 -1.467 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 5.407 7.431 -0.578 0.00 0.00 +0.044 C ATOM 26 C UNK A 1 3.058 8.147 -0.050 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C UNK A 1 1.055 -0.186 0.083 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C UNK A 1 -0.385 0.002 0.548 0.00 0.00 +0.262 C ATOM 29 O UNK A 1 -0.991 1.065 0.432 0.00 0.00 -0.272 OA ATOM 30 N LEU A 2 -0.924 -1.170 1.059 0.00 0.00 -0.203 N ATOM 31 H LEU A 2 -0.330 -1.992 1.109 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 CA LEU A 2 -2.288 -1.280 1.525 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LEU A 2 -2.833 -2.680 1.224 0.00 0.00 +0.204 C BRANCH 33 34 ATOM 34 O LEU A 2 -2.113 -3.668 1.950 0.00 0.00 -0.218 OA ATOM 35 H LEU A 2 -2.503 -4.526 1.718 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 CB LEU A 2 -2.389 -0.934 3.021 0.00 0.00 +0.024 C BRANCH 36 37 ATOM 37 CG LEU A 2 -3.825 -0.885 3.585 0.00 0.00 +0.002 C ATOM 38 CD2 LEU A 2 -3.857 -0.591 5.085 0.00 0.00 +0.000 C ATOM 39 CD1 LEU A 2 -4.636 0.178 2.836 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C UNK A 1 1.088 -0.601 -1.392 0.00 0.00 +0.057 C BRANCH 40 44 ATOM 41 C UNK A 1 5.088 -1.095 -2.889 0.00 0.00 +0.000 A ATOM 42 C UNK A 1 4.418 -2.177 -2.320 0.00 0.00 -0.000 A ATOM 43 C UNK A 1 3.120 -2.017 -1.834 0.00 0.00 -0.004 A ATOM 44 C UNK A 1 2.492 -0.774 -1.918 0.00 0.00 -0.020 A ATOM 45 C UNK A 1 3.163 0.308 -2.487 0.00 0.00 -0.004 A ATOM 46 C UNK A 1 4.460 0.148 -2.973 0.00 0.00 -0.000 A ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1431 REMARK Name = DCSD001599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -0.004 1.340 0.898 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -0.462 0.152 0.223 0.00 0.00 -0.196 N ATOM 3 H PHE A 1 -0.285 -0.750 0.659 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.130 0.178 -0.989 0.00 0.00 +0.260 C ATOM 5 O UNK A 0 -1.418 1.176 -1.638 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C UNK A 0 -1.512 -1.176 -1.508 0.00 0.00 +0.157 C ATOM 7 N UNK A 0 -2.726 -1.007 -2.292 0.00 0.00 -0.239 N ATOM 8 C UNK A 0 -2.463 -1.145 -3.720 0.00 0.00 +0.097 C ATOM 9 C UNK A 0 -0.947 -1.133 -3.837 0.00 0.00 +0.024 C ATOM 10 C UNK A 0 -3.987 -0.890 -1.726 0.00 0.00 +0.405 C ATOM 11 O UNK A 0 -5.036 -0.889 -2.367 0.00 0.00 -0.226 OA ATOM 12 C UNK A 0 -0.486 -1.712 -2.500 0.00 0.00 +0.031 C BRANCH 10 13 ATOM 13 O UNK A 0 -3.928 -0.777 -0.363 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C UNK A 0 -5.185 -0.653 0.311 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -5.884 0.610 -0.191 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -4.897 -0.548 1.807 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -6.023 -1.895 0.011 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C PHE A 1 -0.755 1.424 2.222 0.00 0.00 +0.262 C ATOM 19 O PHE A 1 -1.068 0.433 2.878 0.00 0.00 -0.272 OA ATOM 20 N LEU A 2 -0.988 2.738 2.605 0.00 0.00 -0.203 N ATOM 21 H LEU A 2 -0.686 3.482 1.983 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 CA LEU A 2 -1.639 3.100 3.843 0.00 0.00 +0.128 C BRANCH 22 23 ATOM 23 C LEU A 2 -1.044 4.404 4.386 0.00 0.00 +0.204 C BRANCH 23 24 ATOM 24 O LEU A 2 -1.305 5.485 3.499 0.00 0.00 -0.218 OA ATOM 25 H LEU A 2 -0.906 6.275 3.897 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 CB LEU A 2 -3.163 3.199 3.657 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 CG LEU A 2 -3.966 3.444 4.953 0.00 0.00 +0.002 C ATOM 28 CD2 LEU A 2 -5.466 3.588 4.695 0.00 0.00 +0.000 C ATOM 29 CD1 LEU A 2 -3.721 2.295 5.935 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 CB PHE A 1 1.509 1.319 1.145 0.00 0.00 +0.057 C BRANCH 30 34 ATOM 31 CZ PHE A 1 3.777 2.368 -2.353 0.00 0.00 +0.000 A ATOM 32 CE2 PHE A 1 3.373 3.360 -1.461 0.00 0.00 -0.000 A ATOM 33 CD2 PHE A 1 2.637 3.020 -0.326 0.00 0.00 -0.004 A ATOM 34 CG PHE A 1 2.306 1.687 -0.083 0.00 0.00 -0.020 A ATOM 35 CD1 PHE A 1 2.711 0.694 -0.976 0.00 0.00 -0.004 A ATOM 36 CE1 PHE A 1 3.446 1.035 -2.111 0.00 0.00 -0.000 A ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 12 ENDMDL MODEL 1432 REMARK Name = DCSD001600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.255 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.575 2.892 -4.681 0.00 0.00 +0.100 C BRANCH 2 6 ATOM 3 C LIG 1 -3.255 3.760 -2.952 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -2.159 3.504 -2.127 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -0.914 3.222 -2.690 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.765 3.196 -4.077 0.00 0.00 -0.006 A ATOM 7 C LIG 1 -1.861 3.452 -4.901 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -3.106 3.734 -4.338 0.00 0.00 -0.000 A ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.191 C BRANCH 9 10 ATOM 10 C LIG 1 1.372 -0.195 -2.728 0.00 0.00 +0.334 C ATOM 11 O LIG 1 2.113 0.245 -1.854 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 0.867 -1.460 -2.765 0.00 0.00 -0.443 OA ATOM 13 C LIG 1 1.252 -2.315 -1.683 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 C LIG 1 1.360 0.007 -5.233 0.00 0.00 +0.209 C BRANCH 14 15 ATOM 15 O LIG 1 0.471 -1.045 -5.593 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 0.797 -1.410 -6.431 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 C LIG 1 2.795 2.116 -4.191 0.00 0.00 +0.100 C BRANCH 17 18 ATOM 18 C LIG 1 3.434 3.336 -3.591 0.00 0.00 -0.006 A ATOM 19 C LIG 1 2.972 3.838 -2.375 0.00 0.00 -0.003 A ATOM 20 C LIG 1 3.566 4.970 -1.817 0.00 0.00 -0.000 A ATOM 21 C LIG 1 4.621 5.601 -2.476 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.083 5.098 -3.693 0.00 0.00 -0.000 A ATOM 23 C LIG 1 4.490 3.966 -4.250 0.00 0.00 -0.003 A ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 1433 REMARK Name = DCSD001601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 3 H LIG 1 2.373 2.183 -3.916 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.538 3.083 -3.624 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.681 3.027 -3.498 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.270 4.236 -3.583 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 0.525 5.442 -3.378 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -0.465 5.605 -4.530 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.520 6.600 -3.358 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.207 5.339 -2.041 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 12 O LIG 1 0.348 -1.146 -2.393 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 1.233 0.801 -1.548 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.144 0.263 -0.224 0.00 0.00 +0.235 C BRANCH 14 18 ATOM 15 C LIG 1 2.615 3.169 2.569 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.263 3.153 2.226 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.785 2.208 1.317 0.00 0.00 -0.001 A ATOM 18 C LIG 1 1.659 1.279 0.753 0.00 0.00 +0.021 A ATOM 19 C LIG 1 3.010 1.295 1.096 0.00 0.00 -0.001 A ATOM 20 C LIG 1 3.489 2.240 2.004 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.215 C BRANCH 21 22 ATOM 22 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 3.651 -0.813 -4.897 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9 ENDMDL MODEL 1434 REMARK Name = DCSD001602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.911 -1.932 1.484 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.220 -1.763 1.040 0.00 0.00 -0.225 OA ATOM 3 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.158 N ATOM 4 H ASP A 1 -2.941 -1.583 1.451 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.213 -2.727 2.555 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.104 -3.389 3.173 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.538 -5.748 6.458 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -1.454 -6.306 5.182 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.988 -5.539 4.114 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -0.605 -4.214 4.322 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.689 -3.656 5.598 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.155 -4.423 6.665 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 C ASP A 1 -3.349 -0.664 -1.014 0.00 0.00 +0.385 C ATOM 15 OXT ASP A 1 -3.904 -1.795 -0.937 0.00 0.00 -0.244 OA ATOM 16 O ASP A 1 -3.694 0.346 -1.692 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASP A 1 -1.815 0.972 0.301 0.00 0.00 +0.147 C BRANCH 17 18 ATOM 18 CG ASP A 1 -2.836 1.675 1.208 0.00 0.00 +0.367 C ATOM 19 OD2 ASP A 1 -3.876 0.992 1.439 0.00 0.00 -0.246 OA ATOM 20 OD1 ASP A 1 -2.534 2.831 1.612 0.00 0.00 -0.246 OA ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1435 REMARK Name = DCSD001603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 3 H LIG 1 2.373 2.183 -3.916 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.538 3.083 -3.624 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -0.681 3.027 -3.498 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.270 4.236 -3.583 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 0.525 5.442 -3.378 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 1.472 6.606 -3.360 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.782 7.270 -4.546 0.00 0.00 -0.001 A ATOM 10 C LIG 1 2.663 8.352 -4.530 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.233 8.769 -3.328 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.922 8.105 -2.141 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.042 7.023 -2.157 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 15 O LIG 1 0.348 -1.146 -2.393 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.233 0.801 -1.548 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 1.144 0.263 -0.224 0.00 0.00 +0.235 C BRANCH 17 21 ATOM 18 C LIG 1 2.615 3.169 2.569 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.263 3.153 2.226 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.785 2.208 1.317 0.00 0.00 -0.001 A ATOM 21 C LIG 1 1.659 1.279 0.753 0.00 0.00 +0.021 A ATOM 22 C LIG 1 3.010 1.295 1.096 0.00 0.00 -0.001 A ATOM 23 C LIG 1 3.489 2.240 2.004 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.215 C BRANCH 24 25 ATOM 25 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 3.651 -0.813 -4.897 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10 ENDMDL MODEL 1436 REMARK Name = DCSD001604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C BRANCH 5 6 ATOM 6 C LIG 1 -6.142 -5.958 1.419 0.00 0.00 +0.384 C ATOM 7 OXT LIG 1 -6.595 -4.881 1.899 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.449 -7.153 1.697 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.454 -6.484 -1.000 0.00 0.00 +0.038 C BRANCH 9 10 ATOM 10 C LIG 1 -6.714 -5.912 -1.665 0.00 0.00 +0.029 C BRANCH 10 14 ATOM 11 C LIG 1 -7.645 -7.701 -5.460 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.167 -8.244 -4.285 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -7.865 -7.663 -3.054 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -7.040 -6.539 -2.996 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -6.519 -5.996 -4.170 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -6.821 -6.577 -5.402 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 17 ATOM 17 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 18 19 ATOM 19 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 21 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 22 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 23 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 30 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 31 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 8 ENDMDL MODEL 1437 REMARK Name = DCSD001605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.680 1.274 -0.918 0.00 0.00 -0.196 N ATOM 2 H LIG 1 4.102 1.906 -1.593 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.155 1.287 0.387 0.00 0.00 +0.262 C ATOM 4 O LIG 1 3.734 0.576 1.296 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.242 2.337 0.588 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N LIG 1 6.158 1.821 1.573 0.00 0.00 -0.161 N ATOM 7 H LIG 1 6.005 2.071 2.547 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 7.232 1.005 1.272 0.00 0.00 +0.422 C ATOM 9 O LIG 1 7.543 0.620 0.150 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 7.906 0.686 2.417 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 9.050 -0.160 2.253 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C LIG 1 9.669 -0.412 3.596 0.00 0.00 +0.021 A ATOM 13 C LIG 1 9.256 -1.504 4.361 0.00 0.00 -0.001 A ATOM 14 C LIG 1 9.832 -1.739 5.609 0.00 0.00 -0.000 A ATOM 15 C LIG 1 10.820 -0.882 6.094 0.00 0.00 +0.000 A ATOM 16 C LIG 1 11.233 0.210 5.330 0.00 0.00 -0.000 A ATOM 17 C LIG 1 10.657 0.444 4.081 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 4.621 3.672 1.019 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 5.649 4.789 1.219 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 C LIG 1 6.463 5.073 -0.024 0.00 0.00 +0.317 C ATOM 21 O LIG 1 6.004 5.437 -1.098 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 7.786 4.888 0.259 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 8.690 5.152 -0.819 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.359 4.207 -1.974 0.00 0.00 +0.044 C ATOM 25 C LIG 1 10.105 4.898 -0.306 0.00 0.00 +0.044 C ATOM 26 C LIG 1 8.526 6.611 -1.245 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 2.615 0.405 -1.359 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C LIG 1 1.456 1.295 -1.792 0.00 0.00 +0.262 C ATOM 29 O LIG 1 1.617 2.386 -2.336 0.00 0.00 -0.272 OA ATOM 30 N LIG 1 0.225 0.704 -1.543 0.00 0.00 -0.203 N ATOM 31 H LIG 1 0.209 -0.203 -1.086 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.036 1.313 -1.901 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -1.399 0.978 -3.352 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 N LIG 1 -1.637 -0.460 -3.508 0.00 0.00 +0.091 NA ATOM 35 N LIG 1 -1.962 -0.829 -4.649 0.00 0.00 -0.014 NA ATOM 36 N LIG 1 -2.288 -1.204 -5.788 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 -2.335 -0.416 -6.443 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 -2.153 0.916 -0.919 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 -3.522 1.577 -1.190 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.604 1.103 -0.218 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.385 3.100 -1.103 0.00 0.00 +0.000 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 3.049 -0.503 -2.516 0.00 0.00 +0.057 C BRANCH 42 46 ATOM 43 C LIG 1 6.374 -3.028 -1.488 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.069 -3.471 -1.273 0.00 0.00 -0.000 A ATOM 45 C LIG 1 3.990 -2.652 -1.607 0.00 0.00 -0.004 A ATOM 46 C LIG 1 4.217 -1.389 -2.155 0.00 0.00 -0.020 A ATOM 47 C LIG 1 5.522 -0.946 -2.370 0.00 0.00 -0.004 A ATOM 48 C LIG 1 6.600 -1.765 -2.036 0.00 0.00 -0.000 A ENDBRANCH 42 46 ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1438 REMARK Name = DCSD001606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.074 -0.193 0.061 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 3 H LIG 1 1.993 1.292 1.273 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.069 1.964 -0.688 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.827 1.805 -1.883 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C LIG 1 2.821 3.175 -0.147 0.00 0.00 +0.177 C BRANCH 6 7 ATOM 7 N LIG 1 2.447 4.306 -0.956 0.00 0.00 -0.161 N ATOM 8 H LIG 1 3.034 4.540 -1.753 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.337 5.093 -0.713 0.00 0.00 +0.421 C ATOM 10 O LIG 1 0.539 4.937 0.205 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 1.256 6.082 -1.652 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.146 6.978 -1.521 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -1.147 6.171 -1.636 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.244 8.000 -2.651 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.238 7.669 -0.161 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.333 2.919 -0.173 0.00 0.00 +0.043 C BRANCH 16 17 ATOM 17 C LIG 1 5.159 4.084 0.380 0.00 0.00 +0.112 C BRANCH 17 18 ATOM 18 C LIG 1 4.806 4.434 1.808 0.00 0.00 +0.317 C ATOM 19 O LIG 1 4.898 3.675 2.763 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 4.401 5.738 1.858 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 4.061 6.228 3.159 0.00 0.00 +0.235 C BRANCH 21 22 ATOM 22 C LIG 1 3.639 7.663 3.047 0.00 0.00 +0.021 A ATOM 23 C LIG 1 2.299 7.981 2.828 0.00 0.00 -0.001 A ATOM 24 C LIG 1 1.906 9.315 2.723 0.00 0.00 -0.000 A ATOM 25 C LIG 1 2.854 10.332 2.839 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.195 10.015 3.058 0.00 0.00 -0.000 A ATOM 27 C LIG 1 4.587 8.680 3.163 0.00 0.00 -0.001 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 1.881 -2.435 -0.330 0.00 0.00 -0.204 N ATOM 29 H LIG 1 1.210 -2.402 -1.091 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 2.031 -1.308 0.466 0.00 0.00 +0.262 C ATOM 31 O LIG 1 2.805 -1.213 1.416 0.00 0.00 -0.272 OA BRANCH 28 32 ATOM 32 C LIG 1 2.633 -3.653 -0.129 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 1.760 -4.846 -0.529 0.00 0.00 +0.151 C BRANCH 33 37 ATOM 34 C LIG 1 -1.569 -4.791 0.968 0.00 0.00 +0.123 C ATOM 35 N LIG 1 -0.817 -4.943 2.015 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 0.527 -4.980 1.578 0.00 0.00 -0.064 NA ATOM 37 N LIG 1 0.520 -4.848 0.252 0.00 0.00 -0.229 N ATOM 38 C LIG 1 -0.809 -4.707 -0.318 0.00 0.00 +0.118 C BRANCH 34 42 ATOM 39 C LIG 1 -5.801 -4.539 1.042 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.091 -4.703 2.232 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.699 -4.785 2.208 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -3.017 -4.705 0.994 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -3.726 -4.541 -0.196 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -5.119 -4.458 -0.171 0.00 0.00 +0.000 A ENDBRANCH 34 42 ENDBRANCH 33 37 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 3.952 -3.607 -0.928 0.00 0.00 +0.024 C BRANCH 45 46 ATOM 46 C LIG 1 4.890 -4.815 -0.715 0.00 0.00 +0.002 C ATOM 47 C LIG 1 6.152 -4.733 -1.575 0.00 0.00 +0.000 C ATOM 48 C LIG 1 5.280 -4.911 0.763 0.00 0.00 +0.000 C ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 28 32 ENDBRANCH 1 30 BRANCH 1 49 ATOM 49 C LIG 1 -0.242 -0.312 0.838 0.00 0.00 +0.057 C BRANCH 49 50 ATOM 50 C LIG 1 -1.374 0.448 0.191 0.00 0.00 -0.020 A ATOM 51 C LIG 1 -2.187 -0.182 -0.752 0.00 0.00 -0.004 A ATOM 52 C LIG 1 -3.233 0.520 -1.351 0.00 0.00 -0.000 A ATOM 53 C LIG 1 -3.465 1.852 -1.008 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -2.652 2.482 -0.065 0.00 0.00 -0.000 A ATOM 55 C LIG 1 -1.607 1.780 0.534 0.00 0.00 -0.004 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20 ENDMDL MODEL 1439 REMARK Name = DCSD001607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.642 -0.724 -1.763 0.00 0.00 +0.176 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.937 -0.812 -0.044 0.00 0.00 -0.196 N ATOM 3 H LIG 1 2.544 -1.526 0.346 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.306 -0.208 -1.238 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.661 0.667 -1.812 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 0.727 -0.471 0.667 0.00 0.00 +0.177 C BRANCH 6 9 ATOM 7 N LIG 1 -1.615 -0.669 0.107 0.00 0.00 -0.204 N ATOM 8 H LIG 1 -1.642 0.286 0.451 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.394 -1.328 0.089 0.00 0.00 +0.262 C ATOM 10 O LIG 1 -0.221 -2.482 -0.300 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.850 -1.274 -0.338 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 C LIG 1 -3.441 -0.477 -1.519 0.00 0.00 +0.024 C BRANCH 12 13 ATOM 13 C LIG 1 -4.715 -1.084 -2.147 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -5.280 -0.218 -3.274 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -4.407 -2.486 -2.681 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.818 -1.354 0.846 0.00 0.00 +0.151 C BRANCH 16 20 ATOM 17 C LIG 1 -2.314 -2.913 3.819 0.00 0.00 +0.123 C ATOM 18 N LIG 1 -2.391 -3.943 2.766 0.00 0.00 -0.129 NA ATOM 19 N LIG 1 -2.895 -3.464 1.718 0.00 0.00 -0.064 NA ATOM 20 N LIG 1 -3.214 -2.117 1.941 0.00 0.00 -0.229 N ATOM 21 C LIG 1 -2.907 -1.754 3.121 0.00 0.00 +0.118 C BRANCH 17 25 ATOM 22 C LIG 1 -4.527 -3.981 7.319 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.849 -4.553 6.089 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.127 -4.205 4.947 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.083 -3.284 5.036 0.00 0.00 +0.021 A ATOM 26 C LIG 1 -2.761 -2.712 6.267 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.483 -3.060 7.408 0.00 0.00 +0.000 A ENDBRANCH 17 25 ENDBRANCH 16 20 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 28 ATOM 28 C LIG 1 0.855 -0.708 2.176 0.00 0.00 +0.057 C BRANCH 28 29 ATOM 29 C LIG 1 1.603 0.398 2.879 0.00 0.00 -0.020 A ATOM 30 C LIG 1 0.909 1.498 3.385 0.00 0.00 -0.004 A ATOM 31 C LIG 1 1.601 2.520 4.034 0.00 0.00 -0.000 A ATOM 32 C LIG 1 2.986 2.444 4.178 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.680 1.344 3.673 0.00 0.00 -0.000 A ATOM 34 C LIG 1 2.989 0.322 3.023 0.00 0.00 -0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N LIG 1 3.932 0.075 -2.955 0.00 0.00 -0.161 N ATOM 36 H LIG 1 3.161 0.401 -3.514 0.00 0.00 +0.000 HD ATOM 37 C LIG 1 5.203 0.399 -3.345 0.00 0.00 +0.422 C ATOM 38 O LIG 1 6.242 0.081 -2.777 0.00 0.00 -0.225 OA BRANCH 37 39 ATOM 39 O LIG 1 5.141 1.146 -4.488 0.00 0.00 -0.428 OA BRANCH 39 40 ATOM 40 C LIG 1 6.399 1.568 -5.027 0.00 0.00 +0.237 C BRANCH 40 41 ATOM 41 C LIG 1 6.154 2.371 -6.271 0.00 0.00 +0.021 A ATOM 42 C LIG 1 5.986 3.753 -6.186 0.00 0.00 -0.001 A ATOM 43 C LIG 1 5.758 4.501 -7.341 0.00 0.00 -0.000 A ATOM 44 C LIG 1 5.698 3.866 -8.582 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.865 2.484 -8.667 0.00 0.00 -0.000 A ATOM 46 C LIG 1 6.093 1.736 -7.511 0.00 0.00 -0.001 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 1 35 BRANCH 1 47 ATOM 47 C LIG 1 3.595 -2.216 -2.123 0.00 0.00 +0.035 C BRANCH 47 48 ATOM 48 C LIG 1 2.510 -2.520 -3.166 0.00 0.00 +0.049 C BRANCH 48 49 ATOM 49 C LIG 1 2.402 -4.010 -3.483 0.00 0.00 +0.220 C BRANCH 49 50 ATOM 50 N LIG 1 2.121 -4.768 -2.288 0.00 0.00 -0.088 N ATOM 51 H LIG 1 2.894 -5.092 -1.695 0.00 0.00 +0.000 HD BRANCH 50 52 ATOM 52 C LIG 1 0.811 -5.091 -1.875 0.00 0.00 +0.520 C ATOM 53 N LIG 1 -0.282 -4.675 -2.636 0.00 0.00 +0.134 N ATOM 54 H LIG 1 -1.239 -4.889 -2.367 0.00 0.00 +0.000 HD ATOM 55 H LIG 1 -0.150 -4.138 -3.490 0.00 0.00 +0.000 HD BRANCH 52 56 ATOM 56 N LIG 1 0.558 -5.828 -0.711 0.00 0.00 +0.071 N ATOM 57 H LIG 1 -0.406 -6.034 -0.456 0.00 0.00 +0.000 HD BRANCH 56 58 ATOM 58 S LIG 1 1.774 -6.434 0.327 0.00 0.00 +0.156 S ATOM 59 O LIG 1 1.969 -7.815 -0.070 0.00 0.00 -0.132 OA ATOM 60 O LIG 1 2.849 -5.465 0.271 0.00 0.00 -0.132 OA BRANCH 58 61 ATOM 61 C LIG 1 1.156 -6.413 1.973 0.00 0.00 +0.144 A ATOM 62 C LIG 1 1.345 -5.286 2.774 0.00 0.00 +0.021 A ATOM 63 C LIG 1 0.857 -5.270 4.080 0.00 0.00 -0.003 A ATOM 64 C LIG 1 0.180 -6.379 4.586 0.00 0.00 -0.022 A ATOM 65 C LIG 1 -0.343 -6.361 5.983 0.00 0.00 +0.031 C ATOM 66 C LIG 1 -0.009 -7.506 3.785 0.00 0.00 -0.003 A ATOM 67 C LIG 1 0.479 -7.522 2.479 0.00 0.00 +0.021 A ENDBRANCH 58 61 ENDBRANCH 56 58 ENDBRANCH 52 56 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 23 ENDMDL MODEL 1440 REMARK Name = DCSD001608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.257 0.713 1.296 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -3.274 1.062 2.251 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.199 1.180 0.388 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -4.250 0.857 -0.797 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -5.153 2.190 1.016 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 N LIG 1 -6.441 2.042 0.389 0.00 0.00 -0.158 N ATOM 7 H LIG 1 -6.656 2.634 -0.411 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -7.404 1.145 0.809 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -7.293 0.369 1.753 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -8.511 1.245 0.014 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -9.594 0.366 0.338 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -9.106 -1.076 0.210 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -10.722 0.641 -0.654 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -10.050 0.663 1.766 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -4.628 3.618 0.901 0.00 0.00 +0.174 C BRANCH 15 16 ATOM 16 O LIG 1 -4.452 3.970 -0.467 0.00 0.00 -0.347 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.997 5.308 -0.605 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 -3.830 5.620 -2.063 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.897 6.150 -2.789 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -4.743 6.441 -4.144 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -3.522 6.202 -4.774 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.455 5.672 -4.049 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -2.609 5.381 -2.694 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -2.218 -0.219 0.936 0.00 0.00 +0.177 C BRANCH 24 25 ATOM 25 C LIG 1 -1.045 0.597 0.406 0.00 0.00 +0.262 C ATOM 26 O LIG 1 -0.744 1.703 0.849 0.00 0.00 -0.272 OA ATOM 27 N LIG 1 -0.346 -0.080 -0.585 0.00 0.00 -0.203 N ATOM 28 H LIG 1 -0.685 -0.992 -0.876 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C LIG 1 0.838 0.447 -1.223 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 1.811 -0.686 -1.564 0.00 0.00 +0.238 C BRANCH 30 31 ATOM 31 N LIG 1 1.230 -1.583 -2.568 0.00 0.00 +0.091 NA ATOM 32 N LIG 1 1.957 -2.525 -2.929 0.00 0.00 -0.014 NA ATOM 33 N LIG 1 2.678 -3.468 -3.294 0.00 0.00 -0.328 NA ATOM 34 H LIG 1 3.585 -3.455 -2.814 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 0.482 1.296 -2.458 0.00 0.00 +0.024 C BRANCH 35 36 ATOM 36 C LIG 1 1.688 1.954 -3.163 0.00 0.00 +0.002 C ATOM 37 C LIG 1 1.280 2.737 -4.412 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.410 2.886 -2.186 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 -1.775 -1.079 2.125 0.00 0.00 +0.057 C BRANCH 39 43 ATOM 40 C LIG 1 -4.479 -4.323 2.930 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.412 -4.506 2.051 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -2.534 -3.454 1.790 0.00 0.00 -0.004 A ATOM 43 C LIG 1 -2.724 -2.218 2.408 0.00 0.00 -0.020 A ATOM 44 C LIG 1 -3.792 -2.034 3.287 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -4.669 -3.087 3.548 0.00 0.00 -0.000 A ENDBRANCH 39 43 ENDBRANCH 24 39 ENDBRANCH 1 24 TORSDOF 17 ENDMDL MODEL 1441 REMARK Name = DCSD001609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.098 0.580 4.144 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.089 0.261 1.752 0.00 0.00 -0.204 N ATOM 3 H LIG 1 -1.665 1.097 1.771 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.605 -0.234 2.953 0.00 0.00 +0.262 C ATOM 5 O LIG 1 0.100 -1.234 3.072 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.813 -0.354 0.471 0.00 0.00 +0.120 C BRANCH 6 7 ATOM 7 C LIG 1 0.484 0.222 -0.132 0.00 0.00 +0.024 C BRANCH 7 8 ATOM 8 C LIG 1 0.937 -0.429 -1.457 0.00 0.00 +0.002 C ATOM 9 C LIG 1 2.196 0.224 -2.029 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.188 -1.924 -1.236 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -2.019 -0.146 -0.449 0.00 0.00 +0.151 C BRANCH 11 15 ATOM 12 C LIG 1 -5.204 -1.064 1.080 0.00 0.00 +0.123 C ATOM 13 N LIG 1 -4.609 -2.216 1.011 0.00 0.00 -0.129 NA ATOM 14 N LIG 1 -3.337 -2.009 0.429 0.00 0.00 -0.064 NA ATOM 15 N LIG 1 -3.226 -0.707 0.165 0.00 0.00 -0.229 N ATOM 16 C LIG 1 -4.391 0.072 0.543 0.00 0.00 +0.118 C BRANCH 12 20 ATOM 17 C LIG 1 -9.090 -0.437 2.657 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.546 -1.721 2.632 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.268 -1.927 2.113 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -6.533 -0.850 1.620 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -7.077 0.435 1.645 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -8.355 0.641 2.163 0.00 0.00 +0.000 A ENDBRANCH 12 20 ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -0.054 0.557 5.138 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.085 -0.158 5.861 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 0.992 1.470 5.148 0.00 0.00 +0.264 C ATOM 26 O LIG 1 1.137 2.376 4.330 0.00 0.00 -0.271 OA BRANCH 25 27 ATOM 27 C LIG 1 1.929 1.262 6.334 0.00 0.00 +0.203 C BRANCH 27 28 ATOM 28 N LIG 1 3.259 1.614 5.904 0.00 0.00 -0.159 N ATOM 29 H LIG 1 3.583 2.562 6.079 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 4.119 0.739 5.269 0.00 0.00 +0.421 C ATOM 31 O LIG 1 3.872 -0.430 4.992 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O LIG 1 5.299 1.370 4.991 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C LIG 1 6.290 0.576 4.329 0.00 0.00 +0.138 C ATOM 34 C LIG 1 6.641 -0.611 5.225 0.00 0.00 +0.044 C ATOM 35 C LIG 1 7.514 1.461 4.106 0.00 0.00 +0.044 C ATOM 36 C LIG 1 5.720 0.101 2.993 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 1.471 2.061 7.563 0.00 0.00 +0.145 C ATOM 38 C LIG 1 2.410 1.882 8.749 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 O LIG 1 1.406 3.454 7.264 0.00 0.00 -0.349 OA BRANCH 39 40 ATOM 40 C LIG 1 0.521 4.130 8.144 0.00 0.00 +0.169 C BRANCH 40 41 ATOM 41 C LIG 1 0.108 5.430 7.520 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -1.025 5.484 6.707 0.00 0.00 -0.002 A ATOM 43 C LIG 1 -1.410 6.692 6.127 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -0.662 7.847 6.358 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.470 7.793 7.171 0.00 0.00 -0.000 A ATOM 46 C LIG 1 0.855 6.585 7.752 0.00 0.00 -0.002 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 47 ATOM 47 C LIG 1 -2.416 0.005 4.674 0.00 0.00 +0.057 C BRANCH 47 48 ATOM 48 C LIG 1 -3.180 0.987 5.528 0.00 0.00 -0.020 A ATOM 49 C LIG 1 -4.107 1.848 4.940 0.00 0.00 -0.004 A ATOM 50 C LIG 1 -4.813 2.756 5.729 0.00 0.00 -0.000 A ATOM 51 C LIG 1 -4.593 2.803 7.105 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.667 1.942 7.694 0.00 0.00 -0.000 A ATOM 53 C LIG 1 -2.961 1.034 6.905 0.00 0.00 -0.004 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18 ENDMDL MODEL 1442 REMARK Name = DCSD001610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.757 2.989 6.579 0.00 0.00 +0.262 C ATOM 2 O LIG 1 -1.982 3.680 5.921 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -2.767 1.598 6.585 0.00 0.00 -0.196 N ATOM 4 H LIG 1 -3.453 1.123 7.168 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.806 3.583 7.516 0.00 0.00 +0.187 C BRANCH 5 8 ATOM 6 C LIG 1 -5.254 4.961 6.032 0.00 0.00 +0.422 C ATOM 7 O LIG 1 -5.943 4.042 5.603 0.00 0.00 -0.225 OA ATOM 8 N LIG 1 -4.226 4.856 6.930 0.00 0.00 -0.161 N ATOM 9 H LIG 1 -3.738 5.693 7.201 0.00 0.00 +0.000 HD BRANCH 6 10 ATOM 10 O LIG 1 -5.400 6.272 5.674 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 -6.443 6.550 4.732 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C LIG 1 -6.514 10.763 3.925 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.724 9.917 3.147 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.701 8.547 3.410 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -6.468 8.023 4.450 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -7.258 8.870 5.228 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -7.282 10.239 4.965 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 18 ATOM 18 C LIG 1 -3.199 3.820 8.899 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 -3.216 2.553 9.721 0.00 0.00 +0.319 C ATOM 20 O LIG 1 -4.016 1.641 9.551 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.204 2.575 10.634 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.091 1.410 11.457 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -3.385 1.249 12.252 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.906 1.625 12.398 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.850 0.200 10.557 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 3 26 ATOM 26 C LIG 1 -1.858 0.794 5.809 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 C LIG 1 -1.570 -0.466 6.619 0.00 0.00 +0.261 C ATOM 28 O LIG 1 -2.432 -1.300 6.889 0.00 0.00 -0.272 OA ATOM 29 N LIG 1 -0.228 -0.571 6.958 0.00 0.00 -0.203 N ATOM 30 H LIG 1 0.413 0.167 6.682 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 C LIG 1 0.321 -1.695 7.682 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 0.688 -2.825 6.715 0.00 0.00 +0.238 C BRANCH 32 33 ATOM 33 N LIG 1 1.772 -2.410 5.819 0.00 0.00 +0.091 NA ATOM 34 N LIG 1 2.158 -3.271 5.010 0.00 0.00 -0.014 NA ATOM 35 N LIG 1 2.549 -4.127 4.199 0.00 0.00 -0.328 NA ATOM 36 H LIG 1 2.028 -5.005 4.301 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 1.515 -1.272 8.558 0.00 0.00 +0.024 C BRANCH 37 38 ATOM 38 C LIG 1 2.122 -2.401 9.418 0.00 0.00 +0.002 C ATOM 39 C LIG 1 3.337 -1.936 10.223 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.056 -2.953 10.370 0.00 0.00 +0.000 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 -2.437 0.423 4.438 0.00 0.00 +0.031 C BRANCH 41 42 ATOM 42 C LIG 1 -1.538 -0.492 3.583 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -2.191 -0.874 2.253 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -0.198 0.201 3.319 0.00 0.00 +0.000 C ENDBRANCH 41 42 ENDBRANCH 26 41 ENDBRANCH 3 26 TORSDOF 18 ENDMDL MODEL 1443 REMARK Name = DCSD001611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.680 1.274 -0.918 0.00 0.00 -0.196 N ATOM 2 H LIG 1 4.102 1.906 -1.593 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.155 1.287 0.387 0.00 0.00 +0.262 C ATOM 4 O LIG 1 3.734 0.576 1.296 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.242 2.337 0.588 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N LIG 1 6.158 1.821 1.573 0.00 0.00 -0.161 N ATOM 7 H LIG 1 6.005 2.071 2.547 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 7.232 1.005 1.272 0.00 0.00 +0.421 C ATOM 9 O LIG 1 7.543 0.620 0.150 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 7.906 0.686 2.417 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 9.050 -0.160 2.253 0.00 0.00 +0.138 C ATOM 12 C LIG 1 8.592 -1.484 1.643 0.00 0.00 +0.044 C ATOM 13 C LIG 1 9.656 -0.388 3.636 0.00 0.00 +0.044 C ATOM 14 C LIG 1 10.049 0.545 1.337 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 4.621 3.672 1.019 0.00 0.00 +0.043 C BRANCH 15 16 ATOM 16 C LIG 1 5.649 4.789 1.219 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 6.463 5.073 -0.024 0.00 0.00 +0.317 C ATOM 18 O LIG 1 6.004 5.437 -1.098 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 7.786 4.888 0.259 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 8.690 5.152 -0.819 0.00 0.00 +0.235 C BRANCH 20 21 ATOM 21 C LIG 1 10.094 4.905 -0.353 0.00 0.00 +0.021 A ATOM 22 C LIG 1 10.661 3.638 -0.490 0.00 0.00 -0.001 A ATOM 23 C LIG 1 11.967 3.408 -0.057 0.00 0.00 -0.000 A ATOM 24 C LIG 1 12.706 4.444 0.514 0.00 0.00 +0.000 A ATOM 25 C LIG 1 12.139 5.711 0.651 0.00 0.00 -0.000 A ATOM 26 C LIG 1 10.833 5.942 0.218 0.00 0.00 -0.001 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 2.615 0.405 -1.359 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C LIG 1 1.456 1.295 -1.792 0.00 0.00 +0.262 C ATOM 29 O LIG 1 1.617 2.386 -2.336 0.00 0.00 -0.272 OA ATOM 30 N LIG 1 0.225 0.704 -1.543 0.00 0.00 -0.203 N ATOM 31 H LIG 1 0.209 -0.203 -1.086 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.036 1.313 -1.901 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -1.399 0.978 -3.352 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 N LIG 1 -1.637 -0.460 -3.508 0.00 0.00 +0.091 NA ATOM 35 N LIG 1 -1.962 -0.829 -4.649 0.00 0.00 -0.014 NA ATOM 36 N LIG 1 -2.288 -1.204 -5.788 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 -2.335 -0.416 -6.443 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 -2.153 0.916 -0.919 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 -3.522 1.577 -1.190 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.604 1.103 -0.218 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.385 3.100 -1.103 0.00 0.00 +0.000 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 3.049 -0.503 -2.516 0.00 0.00 +0.057 C BRANCH 42 46 ATOM 43 C LIG 1 6.374 -3.028 -1.488 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.069 -3.471 -1.273 0.00 0.00 -0.000 A ATOM 45 C LIG 1 3.990 -2.652 -1.607 0.00 0.00 -0.004 A ATOM 46 C LIG 1 4.217 -1.389 -2.155 0.00 0.00 -0.020 A ATOM 47 C LIG 1 5.522 -0.946 -2.370 0.00 0.00 -0.004 A ATOM 48 C LIG 1 6.600 -1.765 -2.036 0.00 0.00 -0.000 A ENDBRANCH 42 46 ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1444 REMARK Name = DCSD001612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.934 2.876 0.339 0.00 0.00 +0.262 C ATOM 2 O LIG 1 2.566 1.853 0.081 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 0.609 3.100 -0.009 0.00 0.00 -0.196 N ATOM 4 H LIG 1 0.182 3.983 0.254 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.518 4.034 1.139 0.00 0.00 +0.177 C BRANCH 5 8 ATOM 6 C LIG 1 4.401 4.841 -0.277 0.00 0.00 +0.422 C ATOM 7 O LIG 1 3.722 5.481 -1.073 0.00 0.00 -0.225 OA ATOM 8 N LIG 1 3.916 4.126 0.800 0.00 0.00 -0.161 N ATOM 9 H LIG 1 4.584 3.635 1.390 0.00 0.00 +0.000 HD BRANCH 6 10 ATOM 10 O LIG 1 5.762 4.732 -0.330 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 6.403 5.429 -1.404 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C LIG 1 10.639 4.796 -1.155 0.00 0.00 +0.000 A ATOM 13 C LIG 1 9.845 3.919 -1.894 0.00 0.00 -0.000 A ATOM 14 C LIG 1 8.468 4.125 -1.975 0.00 0.00 -0.001 A ATOM 15 C LIG 1 7.885 5.208 -1.317 0.00 0.00 +0.021 A ATOM 16 C LIG 1 8.679 6.085 -0.578 0.00 0.00 -0.001 A ATOM 17 C LIG 1 10.056 5.879 -0.497 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 18 ATOM 18 C LIG 1 2.300 3.809 2.641 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 2.839 4.946 3.514 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 C LIG 1 2.223 6.288 3.185 0.00 0.00 +0.317 C ATOM 21 O LIG 1 1.031 6.552 3.256 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 3.216 7.156 2.829 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 2.788 8.486 2.517 0.00 0.00 +0.136 C ATOM 24 C LIG 1 1.824 8.422 1.333 0.00 0.00 +0.044 C ATOM 25 C LIG 1 4.030 9.296 2.155 0.00 0.00 +0.044 C ATOM 26 C LIG 1 2.100 9.077 3.747 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 -0.190 2.135 -0.729 0.00 0.00 +0.173 C BRANCH 27 28 ATOM 28 C LIG 1 -0.799 1.195 0.306 0.00 0.00 +0.261 C ATOM 29 O LIG 1 -1.607 1.567 1.155 0.00 0.00 -0.272 OA ATOM 30 N LIG 1 -0.371 -0.115 0.135 0.00 0.00 -0.203 N ATOM 31 H LIG 1 0.293 -0.328 -0.602 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 C LIG 1 -0.836 -1.213 0.952 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -2.142 -1.783 0.388 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 N LIG 1 -1.920 -2.383 -0.931 0.00 0.00 +0.091 NA ATOM 35 N LIG 1 -2.920 -2.896 -1.462 0.00 0.00 -0.014 NA ATOM 36 N LIG 1 -3.916 -3.410 -1.998 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 -4.748 -3.322 -1.405 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 0.247 -2.296 1.108 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 -0.142 -3.479 2.022 0.00 0.00 +0.002 C ATOM 40 C LIG 1 0.949 -4.548 2.095 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -0.450 -2.961 3.430 0.00 0.00 +0.000 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -1.297 2.800 -1.557 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 -2.228 1.820 -2.300 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -3.343 2.538 -3.061 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -1.408 0.965 -3.271 0.00 0.00 +0.000 C ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 3 27 TORSDOF 19 ENDMDL MODEL 1445 REMARK Name = DCSD001613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.257 0.713 1.296 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -4.000 0.393 1.913 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.297 2.026 0.843 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -2.464 2.536 0.095 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.489 2.798 1.404 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 N LIG 1 -4.871 3.784 0.393 0.00 0.00 -0.161 N ATOM 7 H LIG 1 -4.457 4.701 0.436 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -5.765 3.519 -0.610 0.00 0.00 +0.422 C ATOM 9 O LIG 1 -6.352 2.459 -0.799 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -5.909 4.634 -1.385 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 -6.818 4.517 -2.486 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C LIG 1 -6.859 5.820 -3.229 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -5.973 6.049 -4.282 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -6.010 7.260 -4.973 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -6.933 8.242 -4.611 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.819 8.012 -3.558 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.782 6.801 -2.867 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -4.092 3.506 2.699 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 -4.177 2.565 3.877 0.00 0.00 +0.319 C ATOM 20 O LIG 1 -4.911 1.585 3.915 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.304 2.955 4.850 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.264 2.121 6.012 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -4.651 2.115 6.654 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.233 2.715 6.969 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.854 0.712 5.586 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 -2.218 -0.219 0.936 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 C LIG 1 -2.002 -1.138 2.134 0.00 0.00 +0.262 C ATOM 28 O LIG 1 -2.915 -1.499 2.873 0.00 0.00 -0.272 OA ATOM 29 N LIG 1 -0.679 -1.543 2.246 0.00 0.00 -0.203 N ATOM 30 H LIG 1 -0.005 -1.181 1.578 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 C LIG 1 -0.212 -2.455 3.265 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -0.404 -3.907 2.811 0.00 0.00 +0.238 C BRANCH 32 33 ATOM 33 N LIG 1 0.439 -4.203 1.649 0.00 0.00 +0.091 NA ATOM 34 N LIG 1 0.371 -5.367 1.221 0.00 0.00 -0.014 NA ATOM 35 N LIG 1 0.307 -6.530 0.788 0.00 0.00 -0.328 NA ATOM 36 H LIG 1 -0.345 -7.100 1.337 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 1.247 -2.161 3.659 0.00 0.00 +0.024 C BRANCH 37 38 ATOM 38 C LIG 1 1.806 -3.049 4.792 0.00 0.00 +0.002 C ATOM 39 C LIG 1 3.274 -2.748 5.102 0.00 0.00 +0.000 C ATOM 40 C LIG 1 0.965 -2.859 6.057 0.00 0.00 +0.000 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 -2.581 -1.040 -0.306 0.00 0.00 +0.057 C BRANCH 41 45 ATOM 42 C LIG 1 -1.976 1.131 -3.967 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -0.940 0.365 -3.431 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -1.137 -0.339 -2.243 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -2.369 -0.278 -1.592 0.00 0.00 -0.020 A ATOM 46 C LIG 1 -3.404 0.488 -2.128 0.00 0.00 -0.004 A ATOM 47 C LIG 1 -3.207 1.192 -3.316 0.00 0.00 -0.000 A ENDBRANCH 41 45 ENDBRANCH 26 41 ENDBRANCH 1 26 TORSDOF 18 ENDMDL MODEL 1446 REMARK Name = DCSD001614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 1 -2.644 3.573 -1.577 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C ILE A 1 -3.789 2.667 -2.026 0.00 0.00 +0.261 C ATOM 3 O ILE A 1 -3.874 2.212 -3.165 0.00 0.00 -0.272 OA ATOM 4 N ILE A 1 -4.681 2.402 -0.997 0.00 0.00 -0.203 N ATOM 5 H ILE A 1 -4.515 2.831 -0.091 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA ILE A 1 -5.835 1.545 -1.148 0.00 0.00 +0.128 C BRANCH 6 7 ATOM 7 C ILE A 1 -5.439 0.084 -0.910 0.00 0.00 +0.204 C BRANCH 7 8 ATOM 8 O ILE A 1 -5.007 -0.108 0.431 0.00 0.00 -0.218 OA ATOM 9 H ILE A 1 -4.772 -1.046 0.517 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB ILE A 1 -6.977 1.988 -0.217 0.00 0.00 +0.024 C BRANCH 10 11 ATOM 11 CG ILE A 1 -8.306 1.224 -0.402 0.00 0.00 +0.002 C ATOM 12 CD2 ILE A 1 -9.383 1.671 0.588 0.00 0.00 +0.000 C ATOM 13 CD1 ILE A 1 -8.814 1.414 -1.834 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 N ILE A 1 -1.838 3.882 -2.731 0.00 0.00 -0.161 N ATOM 15 H ILE A 1 -1.336 3.121 -3.182 0.00 0.00 +0.000 HD ATOM 16 C UNK A 0 -1.707 5.151 -3.260 0.00 0.00 +0.421 C ATOM 17 O UNK A 0 -2.247 6.164 -2.829 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O UNK A 0 -0.879 5.116 -4.347 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C UNK A 0 -0.652 6.370 -4.999 0.00 0.00 +0.138 C ATOM 20 C UNK A 0 -1.992 6.908 -5.500 0.00 0.00 +0.044 C ATOM 21 C UNK A 0 0.295 6.115 -6.170 0.00 0.00 +0.044 C ATOM 22 C UNK A 0 -0.019 7.333 -3.995 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 14 BRANCH 1 23 ATOM 23 CB ILE A 1 -1.828 2.962 -0.412 0.00 0.00 +0.029 C ATOM 24 CG2 ILE A 1 -0.751 3.951 0.053 0.00 0.00 +0.002 C BRANCH 23 25 ATOM 25 CG1 ILE A 1 -1.219 1.589 -0.776 0.00 0.00 +0.002 C ATOM 26 CD1 ILE A 1 -0.437 0.951 0.365 0.00 0.00 +0.000 C ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 11 ENDMDL MODEL 1447 REMARK Name = DCSD001615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.342 1.613 -1.338 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.128 1.857 -0.592 0.00 0.00 -0.196 N ATOM 3 H LIG 1 -4.198 1.999 0.411 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.871 1.907 -1.179 0.00 0.00 +0.262 C ATOM 5 O LIG 1 -2.648 1.753 -2.378 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.764 2.143 -0.152 0.00 0.00 +0.176 C BRANCH 6 7 ATOM 7 N LIG 1 -0.747 2.957 -0.769 0.00 0.00 -0.161 N ATOM 8 H LIG 1 0.053 2.488 -1.185 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.796 4.336 -0.827 0.00 0.00 +0.422 C ATOM 10 O LIG 1 -1.692 5.039 -0.371 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 0.311 4.811 -1.472 0.00 0.00 -0.428 OA BRANCH 11 12 ATOM 12 C LIG 1 0.393 6.235 -1.605 0.00 0.00 +0.237 C BRANCH 12 13 ATOM 13 C LIG 1 1.658 6.587 -2.331 0.00 0.00 +0.021 A ATOM 14 C LIG 1 1.658 6.686 -3.723 0.00 0.00 -0.001 A ATOM 15 C LIG 1 2.834 7.013 -4.398 0.00 0.00 -0.000 A ATOM 16 C LIG 1 4.009 7.241 -3.682 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.009 7.143 -2.291 0.00 0.00 -0.000 A ATOM 18 C LIG 1 2.833 6.816 -1.615 0.00 0.00 -0.001 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 -1.212 0.823 0.436 0.00 0.00 +0.029 C ATOM 20 C LIG 1 -0.170 1.124 1.522 0.00 0.00 +0.002 C BRANCH 19 21 ATOM 21 C LIG 1 -0.644 -0.115 -0.652 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -0.122 -1.437 -0.103 0.00 0.00 +0.000 C ENDBRANCH 19 21 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -5.928 0.302 -0.827 0.00 0.00 +0.262 C ATOM 24 O LIG 1 -5.853 -0.052 0.348 0.00 0.00 -0.272 OA ATOM 25 N LIG 1 -6.587 -0.398 -1.828 0.00 0.00 -0.203 N ATOM 26 H LIG 1 -6.586 -0.011 -2.768 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 C LIG 1 -7.275 -1.649 -1.602 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 C LIG 1 -8.512 -1.749 -2.501 0.00 0.00 +0.238 C BRANCH 28 29 ATOM 29 N LIG 1 -8.124 -1.801 -3.913 0.00 0.00 +0.091 NA ATOM 30 N LIG 1 -9.062 -1.907 -4.722 0.00 0.00 -0.014 NA ATOM 31 N LIG 1 -9.994 -2.014 -5.537 0.00 0.00 -0.328 NA ATOM 32 H LIG 1 -10.904 -2.048 -5.063 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 -6.330 -2.852 -1.783 0.00 0.00 +0.024 C BRANCH 33 34 ATOM 34 C LIG 1 -6.968 -4.228 -1.495 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -6.000 -5.386 -1.744 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -7.461 -4.274 -0.045 0.00 0.00 +0.000 C ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 37 ATOM 37 C LIG 1 -6.358 2.749 -1.178 0.00 0.00 +0.057 C BRANCH 37 41 ATOM 38 C LIG 1 -5.456 6.145 -3.655 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.270 5.122 -4.143 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -6.562 4.021 -3.339 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -6.041 3.942 -2.047 0.00 0.00 -0.020 A ATOM 42 C LIG 1 -5.228 4.965 -1.560 0.00 0.00 -0.004 A ATOM 43 C LIG 1 -4.935 6.066 -2.364 0.00 0.00 -0.000 A ENDBRANCH 37 41 ENDBRANCH 1 37 TORSDOF 16 ENDMDL MODEL 1448 REMARK Name = DCSD001616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.257 0.713 1.296 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -3.096 1.347 2.074 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.464 0.790 0.613 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -4.774 0.079 -0.341 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -5.404 1.830 1.215 0.00 0.00 +0.203 C BRANCH 5 6 ATOM 6 N LIG 1 -6.172 2.398 0.137 0.00 0.00 -0.159 N ATOM 7 H LIG 1 -7.084 1.994 -0.066 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -5.745 3.459 -0.638 0.00 0.00 +0.422 C ATOM 9 O LIG 1 -4.676 4.048 -0.514 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -6.694 3.763 -1.572 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 -6.381 4.850 -2.450 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C LIG 1 -7.519 5.050 -3.407 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -8.562 5.916 -3.078 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -9.621 6.102 -3.967 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -9.636 5.423 -5.185 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.593 4.558 -5.515 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.534 4.371 -4.625 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -6.284 1.225 2.318 0.00 0.00 +0.145 C ATOM 19 C LIG 1 -7.245 2.247 2.914 0.00 0.00 +0.034 C BRANCH 18 20 ATOM 20 O LIG 1 -7.060 0.142 1.808 0.00 0.00 -0.349 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.455 -0.743 2.845 0.00 0.00 +0.169 C BRANCH 21 22 ATOM 22 C LIG 1 -7.820 -2.069 2.244 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -6.845 -3.054 2.085 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -7.184 -4.286 1.526 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -8.497 -4.533 1.126 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.472 -3.548 1.285 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -9.133 -2.316 1.843 0.00 0.00 -0.002 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -2.224 -0.230 0.947 0.00 0.00 +0.177 C BRANCH 28 29 ATOM 29 C LIG 1 -1.371 0.418 -0.138 0.00 0.00 +0.262 C ATOM 30 O LIG 1 -1.131 1.623 -0.170 0.00 0.00 -0.272 OA ATOM 31 N LIG 1 -0.869 -0.517 -1.033 0.00 0.00 -0.203 N ATOM 32 H LIG 1 -1.133 -1.490 -0.912 0.00 0.00 +0.000 HD BRANCH 31 33 ATOM 33 C LIG 1 0.010 -0.176 -2.127 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.014 -1.305 -2.379 0.00 0.00 +0.238 C BRANCH 34 35 ATOM 35 N LIG 1 0.328 -2.518 -2.832 0.00 0.00 +0.091 NA ATOM 36 N LIG 1 1.064 -3.487 -3.086 0.00 0.00 -0.014 NA ATOM 37 N LIG 1 1.795 -4.459 -3.341 0.00 0.00 -0.328 NA ATOM 38 H LIG 1 2.784 -4.237 -3.185 0.00 0.00 +0.000 HD ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 -0.784 0.184 -3.397 0.00 0.00 +0.024 C BRANCH 39 40 ATOM 40 C LIG 1 0.076 0.626 -4.600 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -0.762 0.917 -5.846 0.00 0.00 +0.000 C ATOM 42 C LIG 1 0.886 1.871 -4.223 0.00 0.00 +0.000 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 -1.357 -0.612 2.151 0.00 0.00 +0.057 C BRANCH 43 47 ATOM 44 C LIG 1 -3.233 -3.527 4.693 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.423 -3.941 3.636 0.00 0.00 -0.000 A ATOM 46 C LIG 1 -1.814 -2.995 2.811 0.00 0.00 -0.004 A ATOM 47 C LIG 1 -2.015 -1.635 3.044 0.00 0.00 -0.020 A ATOM 48 C LIG 1 -2.825 -1.220 4.102 0.00 0.00 -0.004 A ATOM 49 C LIG 1 -3.433 -2.167 4.926 0.00 0.00 -0.000 A ENDBRANCH 43 47 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 18 ENDMDL MODEL 1449 REMARK Name = DCSD001617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.884 1.389 0.903 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -3.546 1.735 0.212 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.089 1.722 2.237 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -2.367 1.371 3.168 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.361 2.539 2.436 0.00 0.00 +0.180 C BRANCH 5 6 ATOM 6 N LIG 1 -3.964 3.825 2.952 0.00 0.00 -0.161 N ATOM 7 H LIG 1 -3.153 3.866 3.564 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -4.622 5.005 2.664 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -5.610 5.116 1.946 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -4.006 6.046 3.301 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.586 7.338 3.091 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -4.530 7.659 1.598 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.762 8.347 3.888 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.030 7.310 3.588 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -5.322 1.808 3.379 0.00 0.00 +0.058 C BRANCH 15 16 ATOM 16 C LIG 1 -5.759 0.467 2.842 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -5.022 -0.678 3.143 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -5.426 -1.918 2.648 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -6.567 -2.013 1.851 0.00 0.00 +0.139 A ATOM 20 C LIG 1 -7.304 -0.867 1.549 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -6.900 0.372 2.045 0.00 0.00 -0.001 A BRANCH 19 22 ATOM 22 O LIG 1 -6.962 -3.222 1.368 0.00 0.00 -0.471 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.138 -3.247 0.561 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 C LIG 1 -8.424 -4.663 0.155 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -9.234 -5.467 0.957 0.00 0.00 -0.001 A ATOM 26 C LIG 1 -9.500 -6.784 0.580 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -8.957 -7.296 -0.598 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.147 -6.491 -1.400 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -7.881 -5.175 -1.023 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.782 0.580 0.447 0.00 0.00 +0.177 C BRANCH 30 31 ATOM 31 C LIG 1 -2.374 -0.690 -0.155 0.00 0.00 +0.262 C ATOM 32 O LIG 1 -3.437 -0.705 -0.772 0.00 0.00 -0.272 OA ATOM 33 N LIG 1 -1.549 -1.790 0.036 0.00 0.00 -0.203 N ATOM 34 H LIG 1 -0.690 -1.663 0.564 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 C LIG 1 -1.850 -3.106 -0.478 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -2.686 -3.924 0.523 0.00 0.00 +0.024 C BRANCH 36 37 ATOM 37 C LIG 1 -3.110 -5.324 0.026 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.889 -6.109 1.081 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.958 -5.185 -1.242 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -0.560 -3.831 -0.878 0.00 0.00 +0.238 C BRANCH 40 41 ATOM 41 N LIG 1 0.278 -4.086 0.297 0.00 0.00 +0.091 NA ATOM 42 N LIG 1 1.339 -4.694 0.077 0.00 0.00 -0.014 NA ATOM 43 N LIG 1 2.401 -5.301 -0.137 0.00 0.00 -0.328 NA ATOM 44 H LIG 1 2.512 -5.527 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 45 ATOM 45 C LIG 1 -0.917 1.308 -0.588 0.00 0.00 +0.057 C BRANCH 45 49 ATOM 46 C LIG 1 0.764 4.963 0.926 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.463 3.764 1.065 0.00 0.00 -0.000 A ATOM 48 C LIG 1 0.917 2.578 0.573 0.00 0.00 -0.004 A ATOM 49 C LIG 1 -0.328 2.591 -0.057 0.00 0.00 -0.020 A ATOM 50 C LIG 1 -1.026 3.791 -0.196 0.00 0.00 -0.004 A ATOM 51 C LIG 1 -0.480 4.977 0.296 0.00 0.00 -0.000 A ENDBRANCH 45 49 ENDBRANCH 30 45 ENDBRANCH 1 30 TORSDOF 18 ENDMDL MODEL 1450 REMARK Name = DCSD001618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.074 3.042 0.00 0.00 +0.176 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.634 -0.631 2.630 0.00 0.00 -0.196 N ATOM 3 H LIG 1 2.982 -1.583 2.688 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.535 0.414 2.775 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.242 1.607 2.727 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.222 -0.425 2.401 0.00 0.00 +0.177 C BRANCH 6 7 ATOM 7 C LIG 1 1.026 -0.279 0.897 0.00 0.00 +0.262 C ATOM 8 O LIG 1 1.693 -0.901 0.072 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -0.013 0.588 0.590 0.00 0.00 -0.203 N ATOM 10 H LIG 1 -0.497 1.050 1.354 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -0.441 0.866 -0.762 0.00 0.00 +0.127 C BRANCH 11 12 ATOM 12 C LIG 1 -1.454 -0.184 -1.230 0.00 0.00 +0.238 C BRANCH 12 13 ATOM 13 N LIG 1 -2.685 -0.106 -0.439 0.00 0.00 +0.091 NA ATOM 14 N LIG 1 -3.580 -0.907 -0.760 0.00 0.00 -0.014 NA ATOM 15 N LIG 1 -4.479 -1.704 -1.076 0.00 0.00 -0.328 NA ATOM 16 H LIG 1 -4.193 -2.299 -1.861 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -0.992 2.298 -0.895 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 -1.412 2.704 -2.325 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.000 4.114 -2.386 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.204 2.611 -3.262 0.00 0.00 +0.000 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 0.373 -1.582 2.940 0.00 0.00 +0.057 C BRANCH 21 25 ATOM 22 C LIG 1 -0.229 -1.363 7.191 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.132 -0.745 6.326 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -0.937 -0.816 4.947 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.162 -1.505 4.433 0.00 0.00 -0.020 A ATOM 26 C LIG 1 1.065 -2.123 5.298 0.00 0.00 -0.004 A ATOM 27 C LIG 1 0.870 -2.051 6.677 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 5.292 0.405 4.384 0.00 0.00 -0.161 N ATOM 29 H LIG 1 5.751 1.296 4.474 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 5.010 -0.302 5.521 0.00 0.00 +0.422 C ATOM 31 O LIG 1 4.458 -1.396 5.580 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O LIG 1 5.446 0.406 6.605 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C LIG 1 5.223 -0.205 7.881 0.00 0.00 +0.237 C BRANCH 33 34 ATOM 34 C LIG 1 5.756 0.697 8.956 0.00 0.00 +0.021 A ATOM 35 C LIG 1 4.928 1.662 9.529 0.00 0.00 -0.001 A ATOM 36 C LIG 1 5.423 2.500 10.528 0.00 0.00 -0.000 A ATOM 37 C LIG 1 6.746 2.373 10.953 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.573 1.408 10.380 0.00 0.00 -0.000 A ATOM 39 C LIG 1 7.078 0.569 9.381 0.00 0.00 -0.001 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 40 ATOM 40 C LIG 1 5.964 0.468 2.018 0.00 0.00 +0.035 C BRANCH 40 41 ATOM 41 C LIG 1 5.650 -0.013 0.594 0.00 0.00 +0.049 C BRANCH 41 42 ATOM 42 C LIG 1 6.684 0.458 -0.426 0.00 0.00 +0.220 C BRANCH 42 43 ATOM 43 N LIG 1 6.711 1.899 -0.498 0.00 0.00 -0.088 N ATOM 44 H LIG 1 5.869 2.438 -0.264 0.00 0.00 +0.000 HD BRANCH 43 45 ATOM 45 C LIG 1 7.858 2.627 -0.877 0.00 0.00 +0.520 C ATOM 46 N LIG 1 9.036 1.952 -1.204 0.00 0.00 +0.134 N ATOM 47 H LIG 1 9.880 2.445 -1.480 0.00 0.00 +0.000 HD ATOM 48 H LIG 1 9.081 0.936 -1.173 0.00 0.00 +0.000 HD BRANCH 45 49 ATOM 49 N LIG 1 7.865 4.026 -0.941 0.00 0.00 +0.071 N ATOM 50 H LIG 1 8.720 4.505 -1.220 0.00 0.00 +0.000 HD BRANCH 49 51 ATOM 51 S LIG 1 6.511 5.011 -0.597 0.00 0.00 +0.156 S ATOM 52 O LIG 1 5.773 4.310 0.435 0.00 0.00 -0.132 OA ATOM 53 O LIG 1 7.043 6.341 -0.384 0.00 0.00 -0.132 OA BRANCH 51 54 ATOM 54 C LIG 1 5.506 5.091 -2.038 0.00 0.00 +0.144 A ATOM 55 C LIG 1 5.719 6.097 -2.981 0.00 0.00 +0.021 A ATOM 56 C LIG 1 4.921 6.162 -4.124 0.00 0.00 -0.003 A ATOM 57 C LIG 1 3.910 5.222 -4.323 0.00 0.00 -0.022 A ATOM 58 C LIG 1 3.058 5.291 -5.545 0.00 0.00 +0.031 C ATOM 59 C LIG 1 3.697 4.216 -3.380 0.00 0.00 -0.003 A ATOM 60 C LIG 1 4.495 4.151 -2.237 0.00 0.00 +0.021 A ENDBRANCH 51 54 ENDBRANCH 49 51 ENDBRANCH 45 49 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 22 ENDMDL MODEL 1451 REMARK Name = DCSD001619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.016 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.016 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.191 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -1.710 -6.454 -0.494 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 1452 REMARK Name = DCSD001620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.957 1.705 -4.024 0.00 0.00 +0.535 C ATOM 2 O LIG 1 -1.337 2.558 -3.402 0.00 0.00 -0.201 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -2.321 1.778 -5.335 0.00 0.00 -0.412 OA BRANCH 3 4 ATOM 4 C LIG 1 -1.929 2.972 -6.020 0.00 0.00 +0.239 C BRANCH 4 8 ATOM 5 C LIG 1 -3.279 2.763 -10.086 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -4.100 3.321 -9.107 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -3.660 3.389 -7.785 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -2.400 2.899 -7.442 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -1.579 2.340 -8.422 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -2.019 2.272 -9.744 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 O LIG 1 -2.397 0.513 -3.500 0.00 0.00 -0.304 OA BRANCH 11 12 ATOM 12 N LIG 1 -2.065 0.361 -2.167 0.00 0.00 -0.059 N ATOM 13 C LIG 1 -0.931 -0.282 -1.784 0.00 0.00 +0.264 C ATOM 14 O LIG 1 -0.082 -0.811 -2.484 0.00 0.00 -0.272 OA ATOM 15 C LIG 1 -0.891 -0.218 -0.281 0.00 0.00 +0.098 C ATOM 16 C LIG 1 -2.188 0.488 0.121 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -2.891 0.785 -1.175 0.00 0.00 +0.264 C ATOM 18 O LIG 1 -3.986 1.316 -1.270 0.00 0.00 -0.272 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1453 REMARK Name = DCSD001621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.221 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.416 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.981 -6.618 -0.795 0.00 0.00 +0.534 C ATOM 17 O LIG 1 -1.469 -7.676 -1.134 0.00 0.00 -0.201 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.145 -6.097 -1.277 0.00 0.00 -0.304 OA BRANCH 18 19 ATOM 19 N LIG 1 -3.726 -6.941 -2.249 0.00 0.00 -0.059 N ATOM 20 C LIG 1 -3.485 -6.770 -3.576 0.00 0.00 +0.264 C ATOM 21 O LIG 1 -2.797 -5.923 -4.122 0.00 0.00 -0.272 OA ATOM 22 C LIG 1 -4.235 -7.862 -4.289 0.00 0.00 +0.098 C ATOM 23 C LIG 1 -4.978 -8.621 -3.187 0.00 0.00 +0.098 C ATOM 24 C LIG 1 -4.608 -7.917 -1.910 0.00 0.00 +0.264 C ATOM 25 O LIG 1 -5.034 -8.208 -0.803 0.00 0.00 -0.272 OA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1454 REMARK Name = DCSD001622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.202 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.360 0.116 2.656 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -1.320 0.665 2.100 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.228 -0.003 4.013 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -1.276 0.550 4.816 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1455 REMARK Name = DCSD001623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.310 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.119 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.044 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.122 N ATOM 8 H LIG 1 4.722 -2.672 0.413 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.979 -2.214 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 3.922 -2.251 2.761 0.00 0.00 +0.082 N ATOM 11 O LIG 1 4.895 -1.544 3.115 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 3.837 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.076 2.611 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.175 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1456 REMARK Name = DCSD001624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.199 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.209 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.097 A ATOM 6 CL LIG 1 -0.582 0.232 2.762 0.00 0.00 -0.079 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 3.858 -2.100 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 4 10 ATOM 10 O LIG 1 1.783 -1.115 4.038 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 2.576 -1.564 4.370 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1457 REMARK Name = DCSD001625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.091 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.124 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.155 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.007 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.769 -1.108 4.087 0.00 0.00 -0.125 N ATOM 11 H LIG 1 0.972 -0.738 4.564 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.498 -1.581 4.580 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.299 0.082 2.594 0.00 0.00 -0.471 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.588 -0.455 2.306 0.00 0.00 +0.241 C BRANCH 14 15 ATOM 15 C LIG 1 -2.468 -0.314 3.533 0.00 0.00 +0.229 C BRANCH 15 16 ATOM 16 O LIG 1 -1.888 -1.044 4.607 0.00 0.00 -0.216 OA ATOM 17 H LIG 1 -2.476 -0.931 5.371 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 1458 REMARK Name = DCSD001626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.326 0.096 2.636 0.00 0.00 -0.212 N ATOM 2 H LIG 1 -1.025 -0.579 2.934 0.00 0.00 -0.113 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 2.240 -2.360 1.581 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.920 -1.630 0.606 0.00 0.00 +0.089 A ATOM 5 C LIG 1 2.522 -0.327 0.306 0.00 0.00 +0.286 A ATOM 6 C LIG 1 1.444 0.245 0.980 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 8 C LIG 1 1.162 -1.787 2.256 0.00 0.00 -0.095 A BRANCH 4 9 ATOM 9 N LIG 1 4.012 -2.209 -0.074 0.00 0.00 -0.128 N ATOM 10 H LIG 1 4.520 -1.660 -0.737 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.317 -3.126 0.185 0.00 0.00 +0.000 HD ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -0.635 1.425 2.986 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.391 2.336 3.235 0.00 0.00 +0.018 A ATOM 14 C LIG 1 0.085 3.652 3.581 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.246 4.057 3.679 0.00 0.00 +0.089 A ATOM 16 C LIG 1 -2.272 3.145 3.430 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -1.967 1.829 3.083 0.00 0.00 +0.018 A BRANCH 15 18 ATOM 18 N LIG 1 -1.556 5.388 4.027 0.00 0.00 -0.128 N ATOM 19 H LIG 1 -0.812 6.044 4.157 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -2.513 5.678 4.046 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 1459 REMARK Name = DCSD001627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.310 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.213 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.120 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 -0.186 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 -0.110 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 -0.112 A ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 -2.562 -0.355 -0.260 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 -1.915 -1.034 -0.021 0.00 0.00 +0.099 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 1460 REMARK Name = DCSD001628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.518 -0.229 -0.270 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.026 -0.315 1.172 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.896 1.030 1.889 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.372 0.935 3.340 0.00 0.00 +0.001 C BRANCH 4 5 ATOM 5 C LIG 1 -1.285 2.294 4.042 0.00 0.00 +0.012 C BRANCH 5 6 ATOM 6 C LIG 1 -1.755 2.249 5.488 0.00 0.00 +0.068 C ATOM 7 BR LIG 1 -1.636 4.003 6.325 0.00 0.00 -0.081 Br ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.618 -1.584 -0.974 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -0.111 -1.558 -2.418 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -0.278 -2.895 -3.146 0.00 0.00 +0.003 C BRANCH 10 11 ATOM 11 C LIG 1 0.217 -2.802 -4.593 0.00 0.00 +0.035 C BRANCH 11 12 ATOM 12 C LIG 1 0.037 -4.113 -5.349 0.00 0.00 +0.182 C BRANCH 12 13 ATOM 13 O LIG 1 0.500 -3.971 -6.684 0.00 0.00 -0.220 OA ATOM 14 H LIG 1 0.364 -4.828 -7.121 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 11 ENDMDL MODEL 1461 REMARK Name = DCSD001629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.954 -2.125 4.720 0.00 0.00 +0.300 C ATOM 2 O LIG 1 1.968 -1.901 5.403 0.00 0.00 -0.265 OA ATOM 3 N LIG 1 -0.031 -3.014 5.163 0.00 0.00 -0.087 N ATOM 4 H LIG 1 -0.853 -3.188 4.595 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 8 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 10 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 N LIG 1 0.123 -3.654 6.379 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 1.122 -3.815 6.503 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.300 -4.576 6.282 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1462 REMARK Name = DCSD001630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.964 -2.276 2.780 0.00 0.00 +0.391 C ATOM 9 O LIG 1 4.964 -1.550 3.137 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.873 -3.526 3.074 0.00 0.00 -0.240 OA ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 O LIG 1 3.966 -2.187 -0.068 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.607 -2.561 0.557 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 1463 REMARK Name = DCSD001631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.236 N ATOM 2 H LIG 1 2.526 -1.538 4.557 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.065 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.016 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.016 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 0.682 -0.532 4.838 0.00 0.00 +0.128 C BRANCH 9 10 ATOM 10 C LIG 1 0.919 -0.700 6.336 0.00 0.00 +0.129 C BRANCH 10 11 ATOM 11 C LIG 1 -0.177 -0.129 7.133 0.00 0.00 +0.075 C ATOM 12 N LIG 1 -1.040 0.321 7.764 0.00 0.00 -0.196 NA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1464 REMARK Name = DCSD001632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.107 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.098 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 -2.583 -0.401 -0.254 0.00 0.00 -0.127 N ATOM 12 H LIG 1 -3.564 -0.460 -0.420 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.032 -1.205 -0.050 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 1465 REMARK Name = DCSD001633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.933 -0.392 -0.249 0.00 0.00 +0.230 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.826 1.262 0.442 0.00 0.00 +0.267 C ATOM 3 O LIG 1 0.451 1.393 1.602 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 0.240 0.444 -0.509 0.00 0.00 -0.177 N ATOM 5 H LIG 1 0.646 0.423 -1.440 0.00 0.00 +0.000 HD BRANCH 2 7 ATOM 6 C LIG 1 2.692 2.834 0.675 0.00 0.00 +0.005 C ATOM 7 C LIG 1 2.001 1.994 -0.109 0.00 0.00 +0.059 C BRANCH 6 11 ATOM 8 C LIG 1 6.108 5.056 -0.578 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.879 4.837 0.780 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.761 4.110 1.190 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.873 3.602 0.242 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.103 3.821 -1.117 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.220 4.548 -1.526 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 2 7 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 -1.777 -0.611 -1.529 0.00 0.00 +0.235 C ATOM 15 CL LIG 1 -0.842 -1.473 -2.794 0.00 0.00 -0.079 Cl ATOM 16 CL LIG 1 -3.244 -1.580 -1.147 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 -2.337 0.956 -2.208 0.00 0.00 -0.079 Cl ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 N LIG 1 -0.494 -1.675 0.327 0.00 0.00 -0.192 N ATOM 19 H LIG 1 0.248 -2.128 -0.192 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -0.787 -2.188 1.573 0.00 0.00 +0.176 C ATOM 21 S LIG 1 -1.677 -1.390 2.761 0.00 0.00 -0.015 S BRANCH 20 22 ATOM 22 N LIG 1 -0.259 -3.422 1.897 0.00 0.00 -0.189 N ATOM 23 H LIG 1 -0.529 -3.763 2.818 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 C LIG 1 0.566 -4.314 1.168 0.00 0.00 +0.090 A ATOM 25 C LIG 1 1.434 -5.173 1.837 0.00 0.00 +0.097 A ATOM 26 N LIG 1 1.492 -5.161 3.182 0.00 0.00 -0.242 NA ATOM 27 C LIG 1 2.348 -6.012 3.793 0.00 0.00 +0.099 A ATOM 28 C LIG 1 3.170 -6.896 3.123 0.00 0.00 +0.021 A ATOM 29 C LIG 1 3.108 -6.905 1.737 0.00 0.00 +0.003 A ATOM 30 C LIG 1 2.235 -6.040 1.065 0.00 0.00 +0.019 A ATOM 31 C LIG 1 2.148 -6.026 -0.338 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.272 -5.156 -0.980 0.00 0.00 +0.001 A ATOM 33 C LIG 1 0.480 -4.299 -0.226 0.00 0.00 +0.018 A ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 1466 REMARK Name = DCSD001634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.875 -2.091 0.617 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -1.509 -2.073 -0.132 0.00 0.00 -0.003 C ATOM 3 C LIG 1 -1.039 -0.555 -0.481 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.620 -0.351 -0.748 0.00 0.00 -0.005 C ATOM 5 C LIG 1 1.201 1.112 -0.484 0.00 0.00 +0.040 C ATOM 6 C LIG 1 0.722 1.895 0.909 0.00 0.00 +0.089 C ATOM 7 O LIG 1 0.581 3.315 0.555 0.00 0.00 -0.359 OA ATOM 8 C LIG 1 0.582 3.211 -0.765 0.00 0.00 +0.142 C ATOM 9 C LIG 1 -0.588 1.340 1.240 0.00 0.00 +0.027 C ATOM 10 C LIG 1 1.771 1.734 2.034 0.00 0.00 +0.029 C ATOM 11 C LIG 1 0.819 2.110 -1.506 0.00 0.00 +0.030 C ATOM 12 C LIG 1 1.269 -1.304 0.198 0.00 0.00 -0.001 C ATOM 13 C LIG 1 0.895 -2.395 0.923 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.942 -0.784 -2.224 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -1.307 0.361 0.641 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -0.422 -2.653 0.691 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -1.663 -2.871 -1.467 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 1467 REMARK Name = DCSD001635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.745 0.535 0.444 0.00 0.00 +0.079 NA ATOM 2 H LIG 1 0.001 0.001 0.001 0.00 0.00 +0.000 HD ATOM 3 H LIG 1 -0.302 1.306 0.941 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 4 O LIG 1 -1.083 -0.340 1.549 0.00 0.00 -0.079 OA ATOM 5 H LIG 1 -2.035 -0.443 1.386 0.00 0.00 +0.000 HD ENDBRANCH 1 4 TORSDOF 1 ENDMDL MODEL 1468 REMARK Name = DCSD001636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.181 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.263 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.181 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.968 -2.188 -0.062 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.934 -2.123 -1.486 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.280 OA ATOM 10 H LIG 1 4.562 -2.582 2.099 0.00 0.00 +0.000 HD ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.745 -1.093 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 0.608 -0.485 4.647 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.275 0.155 -0.190 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -0.297 0.204 -1.423 0.00 0.00 -0.283 OA ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 1469 REMARK Name = DCSD001637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.256 -2.358 6.000 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.381 -1.303 5.739 0.00 0.00 -0.000 A ATOM 3 C LIG 1 0.883 -1.114 4.450 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.259 -1.979 3.422 0.00 0.00 -0.022 A ATOM 5 C LIG 1 2.134 -3.033 3.684 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.632 -3.223 4.973 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.720 -1.773 2.027 0.00 0.00 +0.038 C BRANCH 7 8 ATOM 8 C LIG 1 1.609 -0.855 1.179 0.00 0.00 +0.108 C ATOM 9 C LIG 1 0.822 -0.271 0.007 0.00 0.00 +0.012 C BRANCH 8 10 ATOM 10 C LIG 1 2.812 -1.584 0.550 0.00 0.00 +0.365 C ATOM 11 O LIG 1 3.938 -1.097 0.858 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 2.541 -2.568 -0.193 0.00 0.00 -0.246 OA ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 1470 REMARK Name = DCSD001638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.610 -0.045 0.907 0.00 0.00 +0.136 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.626 -3.045 0.348 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.881 -1.942 1.164 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -2.900 -0.967 1.346 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.665 -1.094 0.711 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.410 -2.196 -0.105 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.391 -3.171 -0.287 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.300 N BRANCH 8 9 ATOM 9 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.109 C ATOM 10 C LIG 1 -1.223 0.926 3.575 0.00 0.00 +0.067 C ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 1.011 -1.662 1.873 0.00 0.00 +0.109 C ATOM 12 C LIG 1 1.918 -1.942 3.051 0.00 0.00 +0.067 C ENDBRANCH 8 11 BRANCH 8 13 ATOM 13 C LIG 1 1.338 0.778 2.212 0.00 0.00 +0.109 C ATOM 14 C LIG 1 2.156 0.839 0.941 0.00 0.00 +0.067 C ENDBRANCH 8 13 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1471 REMARK Name = DCSD001639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.552 -1.201 2.504 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.346 -2.382 3.073 0.00 0.00 +0.001 C BRANCH 2 3 ATOM 3 C LIG 1 -2.225 -2.520 4.593 0.00 0.00 +0.012 C BRANCH 3 4 ATOM 4 C LIG 1 -3.029 -3.702 5.131 0.00 0.00 +0.114 C BRANCH 4 5 ATOM 5 C LIG 1 -2.986 -3.925 6.646 0.00 0.00 +0.365 C ATOM 6 O LIG 1 -2.364 -3.029 7.286 0.00 0.00 -0.246 OA ATOM 7 O LIG 1 -3.579 -4.951 7.079 0.00 0.00 -0.246 OA ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.682 -0.974 0.995 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -0.850 0.202 0.481 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -1.034 0.395 -1.026 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -0.232 1.593 -1.536 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -0.442 1.806 -3.036 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 0.333 3.023 -3.539 0.00 0.00 +0.000 C ATOM 14 C LIG 1 0.100 3.257 -5.023 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 10 ENDMDL MODEL 1472 REMARK Name = DCSD001640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.442 -1.198 4.031 0.00 0.00 +0.283 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.961 0.142 3.956 0.00 0.00 -0.181 N ATOM 3 H LIG 1 2.938 0.267 3.695 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.201 1.270 4.219 0.00 0.00 +0.243 C ATOM 5 O LIG 1 0.019 1.286 4.543 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 1.945 2.556 4.082 0.00 0.00 +0.097 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 2.506 -2.131 4.415 0.00 0.00 +0.106 C ATOM 8 N LIG 1 3.347 -2.870 4.721 0.00 0.00 -0.194 NA ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 0.787 -1.631 2.730 0.00 0.00 +0.352 C ATOM 10 O LIG 1 0.214 -2.708 2.598 0.00 0.00 -0.247 OA BRANCH 9 11 ATOM 11 O LIG 1 0.870 -0.666 1.769 0.00 0.00 -0.447 OA BRANCH 11 12 ATOM 12 C LIG 1 0.229 -0.969 0.526 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.414 0.197 -0.421 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1473 REMARK Name = DCSD001641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.661 1.261 1.226 0.00 0.00 +0.064 A ATOM 2 N LIG 1 0.280 0.021 0.643 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.465 -1.254 1.377 0.00 0.00 +0.236 C ATOM 4 N LIG 1 0.049 -2.490 0.711 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 -0.449 -2.393 -0.466 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.658 -1.157 -1.245 0.00 0.00 +0.091 C ATOM 7 C LIG 1 -0.289 0.004 -0.669 0.00 0.00 +0.150 A ATOM 8 N LIG 1 -0.463 1.196 -1.357 0.00 0.00 -0.227 NA ATOM 9 C LIG 1 -0.097 2.292 -0.774 0.00 0.00 +0.102 A ATOM 10 C LIG 1 0.498 2.419 0.570 0.00 0.00 +0.038 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 0.972 1.471 4.953 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.354 1.376 5.116 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.180 1.242 4.000 0.00 0.00 +0.054 A ATOM 14 C LIG 1 2.624 1.204 2.721 0.00 0.00 +0.016 A ATOM 15 C LIG 1 1.242 1.300 2.558 0.00 0.00 +0.017 A ATOM 16 C LIG 1 0.416 1.433 3.674 0.00 0.00 +0.002 A BRANCH 13 17 ATOM 17 N LIG 1 4.562 1.148 4.163 0.00 0.00 -0.257 N ATOM 18 C LIG 1 5.202 1.915 5.277 0.00 0.00 +0.120 C ATOM 19 C LIG 1 5.414 0.421 3.261 0.00 0.00 +0.230 C ATOM 20 O LIG 1 6.566 0.761 2.977 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 4.883 -0.855 2.649 0.00 0.00 +0.095 C ENDBRANCH 13 17 ENDBRANCH 1 15 BRANCH 6 22 ATOM 22 C LIG 1 -1.245 -1.208 -2.590 0.00 0.00 +0.196 C ATOM 23 O LIG 1 -2.452 -1.133 -2.781 0.00 0.00 -0.287 OA BRANCH 22 24 ATOM 24 C LIG 1 -0.285 -1.356 -3.695 0.00 0.00 +0.021 C ATOM 25 C LIG 1 1.199 -1.453 -3.532 0.00 0.00 +0.056 C ATOM 26 C LIG 1 1.649 -1.585 -4.961 0.00 0.00 -0.021 C ATOM 27 C LIG 1 0.581 -1.565 -5.772 0.00 0.00 -0.004 C ATOM 28 C LIG 1 -0.621 -1.422 -4.989 0.00 0.00 -0.001 C ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 4 ENDMDL MODEL 1474 REMARK Name = DCSD001642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.991 -2.771 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 12 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1475 REMARK Name = DCSD001643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.328 0.096 -2.496 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.711 -0.306 -1.374 0.00 0.00 +0.065 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.401 -0.016 -0.084 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -2.477 0.557 0.012 0.00 0.00 -0.245 OA BRANCH 3 5 ATOM 5 O LIG 1 -0.655 -0.486 0.952 0.00 0.00 -0.442 OA ATOM 6 C LIG 1 -1.204 -0.278 2.258 0.00 0.00 +0.256 C ENDBRANCH 3 5 ENDBRANCH 2 3 BRANCH 2 7 ATOM 7 C LIG 1 0.626 -0.993 -1.403 0.00 0.00 +0.142 C BRANCH 7 8 ATOM 8 C LIG 1 1.760 0.005 -1.281 0.00 0.00 +0.322 C ATOM 9 O LIG 1 1.633 1.220 -1.204 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 2.944 -0.678 -1.248 0.00 0.00 -0.444 OA ATOM 11 C LIG 1 4.117 0.129 -1.111 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 TORSDOF 5 ENDMDL MODEL 1476 REMARK Name = DCSD001644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.561 -0.471 0.818 0.00 0.00 +0.052 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -1.308 -0.844 4.105 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -2.184 0.240 4.051 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -2.169 1.094 2.947 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -1.279 0.864 1.899 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.404 -0.221 1.953 0.00 0.00 -0.020 A ATOM 7 C LIG 1 -0.418 -1.075 3.056 0.00 0.00 -0.004 A BRANCH 3 8 ATOM 8 C LIG 1 -3.112 0.482 5.144 0.00 0.00 +0.189 C ATOM 9 O LIG 1 -3.898 1.451 5.103 0.00 0.00 -0.290 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.119 -0.462 6.351 0.00 0.00 +0.164 C ATOM 11 CL LIG 1 -4.349 0.005 7.542 0.00 0.00 -0.105 Cl ENDBRANCH 8 10 ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 1.911 0.240 1.007 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 N LIG 1 2.732 -0.465 1.969 0.00 0.00 -0.203 N ATOM 14 H LIG 1 2.622 -1.470 2.053 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.656 0.166 2.776 0.00 0.00 +0.242 C ATOM 16 O LIG 1 3.908 1.365 2.797 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.388 -0.756 3.693 0.00 0.00 +0.096 C ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.650 0.354 -0.328 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 O LIG 1 2.913 -0.950 -0.835 0.00 0.00 -0.447 OA BRANCH 19 20 ATOM 20 C LIG 1 3.573 -0.999 -2.031 0.00 0.00 +0.318 C ATOM 21 O LIG 1 3.949 -0.038 -2.688 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 3.780 -2.426 -2.438 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1477 REMARK Name = DCSD001645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.902 -0.373 4.341 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.761 0.772 3.557 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.962 0.740 2.414 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.304 -0.436 2.055 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -0.445 -1.581 2.839 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -1.244 -1.550 3.982 0.00 0.00 +0.003 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.734 -0.339 5.534 0.00 0.00 +0.196 C ATOM 8 O LIG 1 -3.940 -0.620 5.462 0.00 0.00 -0.287 OA BRANCH 7 12 ATOM 9 C LIG 1 -1.186 0.714 9.386 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.342 0.698 8.276 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.846 0.355 7.022 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.194 0.029 6.877 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.038 0.045 7.988 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -2.534 0.388 9.242 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 0.561 -0.471 0.818 0.00 0.00 +0.052 C BRANCH 15 16 ATOM 16 C LIG 1 2.025 -0.095 1.096 0.00 0.00 +0.143 C BRANCH 16 17 ATOM 17 N LIG 1 2.728 -1.197 1.718 0.00 0.00 -0.203 N ATOM 18 H LIG 1 2.792 -2.076 1.215 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 3.315 -1.109 2.964 0.00 0.00 +0.242 C ATOM 20 O LIG 1 3.328 -0.126 3.696 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 3.983 -2.367 3.410 0.00 0.00 +0.096 C ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 2.732 0.311 -0.199 0.00 0.00 +0.230 C BRANCH 22 23 ATOM 23 O LIG 1 4.073 0.686 0.092 0.00 0.00 -0.447 OA BRANCH 23 24 ATOM 24 C LIG 1 4.827 1.074 -0.981 0.00 0.00 +0.318 C ATOM 25 O LIG 1 4.452 1.126 -2.144 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 6.208 1.438 -0.527 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 8 ENDMDL MODEL 1478 REMARK Name = DCSD001646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.035 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.086 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.007 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.809 -2.159 -0.494 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -1.439 -2.428 0.805 0.00 0.00 +0.087 C BRANCH 7 8 ATOM 8 C LIG 1 -1.976 -3.619 1.614 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -1.551 -3.749 2.796 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -2.798 -4.343 0.979 0.00 0.00 -0.240 OA ENDBRANCH 7 8 ENDBRANCH 4 6 TORSDOF 2 ENDMDL MODEL 1479 REMARK Name = DCSD001647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -0.269 0.019 4.038 0.00 0.00 +0.253 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1480 REMARK Name = DCSD001648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.911 0.240 1.007 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.732 -0.465 1.969 0.00 0.00 -0.203 N ATOM 3 H LIG 1 2.622 -1.470 2.053 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.656 0.166 2.776 0.00 0.00 +0.242 C ATOM 5 O LIG 1 3.908 1.365 2.797 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 4.388 -0.756 3.693 0.00 0.00 +0.096 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.561 -0.471 0.818 0.00 0.00 +0.052 C BRANCH 7 11 ATOM 8 C LIG 1 -2.186 0.241 4.049 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.170 1.095 2.946 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -1.279 0.864 1.898 0.00 0.00 -0.004 A ATOM 11 C LIG 1 -0.404 -0.221 1.953 0.00 0.00 -0.020 A ATOM 12 C LIG 1 -0.420 -1.075 3.056 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.311 -0.843 4.104 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 2.650 0.354 -0.328 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 O LIG 1 2.913 -0.950 -0.835 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 3.573 -0.999 -2.031 0.00 0.00 +0.318 C ATOM 17 O LIG 1 3.949 -0.038 -2.688 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 3.780 -2.426 -2.438 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1481 REMARK Name = DCSD001649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 -2.573 -0.386 -0.257 0.00 0.00 -0.188 N ATOM 12 H LIG 1 -3.539 -0.327 0.081 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -2.135 -1.685 -0.422 0.00 0.00 +0.196 C ATOM 14 S LIG 1 -2.811 -2.933 0.473 0.00 0.00 -0.013 S BRANCH 13 15 ATOM 15 N LIG 1 -1.188 -1.958 -1.361 0.00 0.00 -0.102 N ATOM 16 H LIG 1 -0.774 -2.874 -1.483 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -0.757 -1.207 -1.891 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 1482 REMARK Name = DCSD001650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.259 -0.570 -4.564 0.00 0.00 +0.297 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.174 0.278 -4.013 0.00 0.00 +0.108 C BRANCH 2 3 ATOM 3 C LIG 1 0.701 1.243 -5.090 0.00 0.00 +0.061 C BRANCH 3 5 ATOM 4 C LIG 1 -0.845 3.164 -5.611 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.389 2.171 -4.554 0.00 0.00 +0.006 C ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 2.768 -1.561 -3.507 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 1.617 -2.455 -3.067 0.00 0.00 +0.061 C BRANCH 7 8 ATOM 8 C LIG 1 2.066 -3.430 -1.979 0.00 0.00 +0.006 C ATOM 9 C LIG 1 0.915 -4.304 -1.506 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 1.763 -1.376 -5.772 0.00 0.00 +0.108 C BRANCH 10 11 ATOM 11 C LIG 1 2.904 -2.230 -6.305 0.00 0.00 +0.061 C BRANCH 11 12 ATOM 12 C LIG 1 2.469 -3.018 -7.540 0.00 0.00 +0.006 C ATOM 13 C LIG 1 3.612 -3.847 -8.103 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 14 ATOM 14 C LIG 1 3.446 0.290 -5.020 0.00 0.00 +0.108 C BRANCH 14 15 ATOM 15 C LIG 1 3.668 1.409 -4.013 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 4.814 2.321 -4.449 0.00 0.00 +0.006 C ATOM 17 C LIG 1 5.021 3.464 -3.469 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 12 ENDMDL MODEL 1483 REMARK Name = DCSD001651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.984 -2.285 2.744 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.902 -3.538 3.023 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 4.992 -1.562 3.085 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.730 -1.087 4.168 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 2.401 0.170 4.718 0.00 0.00 +0.369 C ATOM 12 O LIG 1 3.416 -0.036 5.442 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 1.864 1.261 4.374 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 1484 REMARK Name = DCSD001652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 -0.174 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1485 REMARK Name = DCSD001654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.199 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.888 -2.234 2.705 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.716 -2.169 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.288 0.077 2.612 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1486 REMARK Name = DCSD001655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.189 C ATOM 8 O LIG 1 4.977 -2.762 0.543 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 4.081 -2.199 -1.626 0.00 0.00 +0.164 C ATOM 10 CL LIG 1 5.525 -3.011 -2.264 0.00 0.00 -0.105 Cl ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.464 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.550 0.066 1.945 0.00 0.00 +0.314 C BRANCH 12 13 ATOM 13 C LIG 1 -2.646 0.022 2.978 0.00 0.00 +0.362 C ATOM 14 O LIG 1 -2.468 -0.021 4.187 0.00 0.00 -0.246 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.854 0.038 2.342 0.00 0.00 -0.442 OA ATOM 16 C LIG 1 -5.000 0.001 3.199 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 6 ENDMDL MODEL 1487 REMARK Name = DCSD001656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.234 2.798 0.00 0.00 +0.000 S ATOM 8 O LIG 1 -1.019 1.323 1.908 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 -0.051 0.705 4.086 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -1.547 -0.871 2.927 0.00 0.00 -1.000 OA ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 N LIG 1 4.004 -2.206 -0.094 0.00 0.00 +0.000 N ATOM 12 H LIG 1 4.462 -2.983 0.340 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.445 -1.725 -1.365 0.00 0.00 +0.000 C ENDBRANCH 2 11 BRANCH 3 14 ATOM 14 N LIG 1 3.917 -2.249 2.751 0.00 0.00 +0.000 N ATOM 15 H LIG 1 4.711 -2.617 2.271 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.882 -2.207 3.749 0.00 0.00 +0.000 HD ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 1488 REMARK Name = DCSD001657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.139 0.377 0.024 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -3.215 1.479 -0.052 0.00 0.00 +0.383 C ATOM 3 O UNK 1 -4.016 1.399 -1.025 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -3.191 2.325 0.888 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -2.314 -0.493 1.169 0.00 0.00 -0.120 NA ATOM 6 H UNK 1 -3.241 -0.646 1.519 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -1.549 -1.075 1.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -0.686 0.848 -0.094 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.137 S BRANCH 9 10 ATOM 10 C UNK 1 -0.179 0.215 -2.712 0.00 0.00 +0.075 C BRANCH 10 11 ATOM 11 C UNK 1 0.222 0.552 -4.142 0.00 0.00 +0.106 C ATOM 12 CL UNK 1 -0.986 1.579 -4.954 0.00 0.00 -0.113 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1489 REMARK Name = DCSD001658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.014 0.779 0.467 0.00 0.00 +0.072 C ATOM 2 N LIG 1 0.920 -0.435 0.862 0.00 0.00 -0.327 N ATOM 3 C LIG 1 1.840 -1.144 1.757 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.336 -1.032 0.327 0.00 0.00 +0.055 C ATOM 5 C LIG 1 -0.894 0.146 -0.425 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.105 1.226 -0.367 0.00 0.00 +0.003 C ATOM 7 C LIG 1 -0.206 2.594 -0.915 0.00 0.00 +0.033 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -2.221 0.090 -1.143 0.00 0.00 +0.389 C ATOM 9 O LIG 1 -3.217 -0.186 -0.414 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -2.174 0.326 -2.385 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 4 11 ATOM 11 C LIG 1 -0.013 -2.224 -0.562 0.00 0.00 +0.158 C BRANCH 11 12 ATOM 12 C LIG 1 -1.216 -3.069 -0.981 0.00 0.00 +0.371 C ATOM 13 O LIG 1 -1.099 -3.596 -2.125 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 -2.171 -3.144 -0.160 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 1490 REMARK Name = DCSD001659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.196 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 4.561 -2.584 2.100 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.361 0.113 2.658 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -0.482 0.141 3.890 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.272 0.645 1.787 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.428 1.266 2.361 0.00 0.00 +0.209 C ATOM 13 C LIG 1 -3.310 1.789 1.247 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 1491 REMARK Name = DCSD001660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1492 REMARK Name = DCSD001661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.003 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.121 C ATOM 12 CL LIG 1 5.013 -0.990 0.123 0.00 0.00 -0.108 Cl ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1493 REMARK Name = DCSD001662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.135 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.472 OA ATOM 8 C LIG 1 0.604 -0.481 4.643 0.00 0.00 +0.253 C ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.143 C BRANCH 9 10 ATOM 10 C LIG 1 3.685 -3.772 2.976 0.00 0.00 +0.369 C ATOM 11 O LIG 1 3.570 -4.124 4.184 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 3.572 -4.459 1.921 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 1494 REMARK Name = DCSD001663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.127 -0.092 -0.173 0.00 0.00 -0.174 N ATOM 2 H LIG 1 0.967 0.374 -0.502 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.939 0.658 0.294 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -2.000 0.208 0.714 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.655 2.119 0.232 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -1.579 2.998 0.646 0.00 0.00 +0.005 C BRANCH 6 7 ATOM 7 C LIG 1 -1.404 4.461 0.638 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.209 5.264 1.447 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.043 6.649 1.440 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.073 7.231 0.624 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.268 6.428 -0.184 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.433 5.043 -0.177 0.00 0.00 +0.000 A ENDBRANCH 6 7 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 C LIG 1 0.125 -1.556 -0.229 0.00 0.00 +0.249 C BRANCH 13 14 ATOM 14 C LIG 1 1.024 -2.083 -1.374 0.00 0.00 +0.238 C ATOM 15 CL LIG 1 0.943 -3.878 -1.455 0.00 0.00 -0.079 Cl ATOM 16 CL LIG 1 2.739 -1.605 -1.145 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 0.471 -1.450 -2.963 0.00 0.00 -0.079 Cl ENDBRANCH 13 14 BRANCH 13 20 ATOM 18 C LIG 1 -0.137 -2.760 1.660 0.00 0.00 +0.038 C ATOM 19 S LIG 1 -1.142 -3.673 2.491 0.00 0.00 +0.020 S ATOM 20 N LIG 1 0.620 -2.089 1.062 0.00 0.00 -0.198 NA ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1495 REMARK Name = DCSD001664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H PHE A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C PHE A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT PHE A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O PHE A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB PHE A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 18 ATOM 15 CZ PHE A 1 -7.229 1.664 7.856 0.00 0.00 +0.000 A ATOM 16 CE2 PHE A 1 -7.267 0.613 6.940 0.00 0.00 -0.000 A ATOM 17 CD2 PHE A 1 -6.078 0.072 6.450 0.00 0.00 -0.004 A ATOM 18 CG PHE A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 19 CD1 PHE A 1 -4.814 1.632 7.793 0.00 0.00 -0.004 A ATOM 20 CE1 PHE A 1 -6.003 2.174 8.283 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1496 REMARK Name = DCSD001665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.219 -8.262 2.890 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.982 -9.157 3.641 0.00 0.00 +0.036 A ATOM 3 C LIG 1 4.620 -8.725 4.804 0.00 0.00 +0.003 A ATOM 4 C LIG 1 4.494 -7.398 5.216 0.00 0.00 -0.004 A ATOM 5 C LIG 1 3.731 -6.503 4.465 0.00 0.00 -0.022 A ATOM 6 C LIG 1 3.094 -6.936 3.303 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.114 -10.540 3.212 0.00 0.00 +0.189 C ATOM 8 O LIG 1 4.796 -11.346 3.878 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 3.410 -11.003 1.932 0.00 0.00 +0.164 C ATOM 10 CL LIG 1 3.683 -12.730 1.622 0.00 0.00 -0.105 Cl ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 3.596 -5.069 4.910 0.00 0.00 +0.026 C BRANCH 11 12 ATOM 12 C LIG 1 4.698 -4.189 4.315 0.00 0.00 +0.005 C BRANCH 12 13 ATOM 13 C LIG 1 4.655 -2.741 4.812 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 5.769 -1.825 4.294 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 5.627 -0.372 4.754 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 6.711 0.513 4.136 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 6.592 1.958 4.619 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.689 2.833 4.034 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 9 ENDMDL MODEL 1497 REMARK Name = DCSD001666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.322 0.875 1.060 0.00 0.00 +0.007 C ATOM 8 C LIG 1 2.392 1.183 -0.255 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 3.418 2.184 -0.808 0.00 0.00 +0.388 C ATOM 10 O LIG 1 3.400 2.399 -2.052 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.177 2.683 0.075 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 1498 REMARK Name = DCSD001667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.769 -0.699 1.815 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.408 -1.413 0.510 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.872 -2.237 0.669 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.277 -2.986 -0.604 0.00 0.00 +0.003 C BRANCH 4 5 ATOM 5 C LIG 1 2.545 -3.829 -0.437 0.00 0.00 +0.035 C BRANCH 5 6 ATOM 6 C LIG 1 2.902 -4.587 -1.710 0.00 0.00 +0.182 C BRANCH 6 7 ATOM 7 O LIG 1 4.092 -5.337 -1.510 0.00 0.00 -0.220 OA ATOM 8 H LIG 1 4.277 -5.799 -2.344 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -2.025 0.172 1.707 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -2.468 0.869 2.997 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -3.675 1.792 2.808 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -4.055 2.479 4.123 0.00 0.00 +0.003 C BRANCH 12 13 ATOM 13 C LIG 1 -5.265 3.404 3.995 0.00 0.00 +0.035 C BRANCH 13 14 ATOM 14 C LIG 1 -5.600 4.155 5.278 0.00 0.00 +0.182 C BRANCH 14 15 ATOM 15 O LIG 1 -6.721 5.003 5.057 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -6.896 5.458 5.896 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 13 ENDMDL MODEL 1499 REMARK Name = DCSD001668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.148 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.424 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.351 -0.810 2.853 0.00 0.00 +0.322 C ATOM 12 O LIG 1 -1.389 -1.989 2.525 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 -2.457 -0.102 3.578 0.00 0.00 +0.122 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1500 REMARK Name = DCSD001669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.234 0.899 -0.518 0.00 0.00 +0.065 C ATOM 2 C LIG 1 1.393 0.148 0.008 0.00 0.00 +0.143 C ATOM 3 C LIG 1 0.691 -1.009 0.647 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -0.661 -0.911 0.496 0.00 0.00 -0.389 OA ATOM 5 O LIG 1 1.251 -1.926 1.230 0.00 0.00 -0.249 OA ATOM 6 C LIG 1 0.256 2.047 -1.199 0.00 0.00 +0.003 C ATOM 7 C LIG 1 -1.015 0.205 -0.191 0.00 0.00 +0.344 C ATOM 8 O LIG 1 -2.149 0.546 -0.473 0.00 0.00 -0.245 OA ENDROOT TORSDOF 0 ENDMDL MODEL 1501 REMARK Name = DCSD001670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.498 -1.167 7.897 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -3.632 -1.087 6.806 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -2.360 -1.654 6.882 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -1.954 -2.302 8.049 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.820 -2.382 9.140 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -4.091 -1.815 9.064 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 7 8 ATOM 8 CA LIG 1 -4.761 -1.324 4.541 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 N LIG 1 -6.117 -1.606 4.954 0.00 0.00 -0.167 N ATOM 10 H LIG 1 -6.761 -0.826 5.048 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -6.586 -2.873 5.227 0.00 0.00 +0.421 C ATOM 12 O LIG 1 -5.933 -3.909 5.159 0.00 0.00 -0.225 OA BRANCH 11 13 ATOM 13 O LIG 1 -7.904 -2.812 5.591 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 -8.525 -4.059 5.905 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -8.466 -4.956 4.670 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -9.974 -3.767 6.288 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -7.777 -4.694 7.076 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 -4.759 -0.710 3.139 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 -5.372 -1.613 2.226 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -5.349 -1.186 1.355 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 21 ATOM 21 O LIG 1 -2.423 -3.013 10.278 0.00 0.00 -0.471 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.357 -3.057 11.356 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 C LIG 1 -2.728 -3.760 12.522 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -2.288 -3.026 13.624 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.703 -3.680 14.709 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -1.558 -5.067 14.691 0.00 0.00 +0.139 A ATOM 27 C LIG 1 -1.997 -5.801 13.589 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -2.582 -5.147 12.505 0.00 0.00 +0.002 A BRANCH 26 29 ATOM 29 O LIG 1 -0.988 -5.705 15.750 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 -0.561 -4.895 16.844 0.00 0.00 +0.253 C ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 11 ENDMDL MODEL 1502 REMARK Name = DCSD001671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 4.167 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 6.115 -3.377 0.204 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 1503 REMARK Name = DCSD001672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.635 -0.255 0.857 0.00 0.00 +0.267 C ATOM 2 O LIG 1 1.812 -0.548 0.675 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.251 0.168 -0.120 0.00 0.00 -0.168 N ATOM 4 H LIG 1 -1.205 0.383 0.152 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.702 -0.709 3.265 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -0.010 -0.318 2.199 0.00 0.00 +0.059 C BRANCH 5 10 ATOM 7 C LIG 1 -0.826 -0.974 7.237 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.550 -0.892 7.023 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.050 -0.805 5.723 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.174 -0.800 4.638 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.202 -0.882 4.852 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.702 -0.969 6.152 0.00 0.00 +0.000 A ENDBRANCH 5 10 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.123 0.319 -1.520 0.00 0.00 +0.289 C BRANCH 13 14 ATOM 14 C LIG 1 -1.077 0.178 -2.471 0.00 0.00 +0.245 C ATOM 15 CL LIG 1 -0.546 0.410 -4.170 0.00 0.00 -0.078 Cl ATOM 16 CL LIG 1 -1.789 -1.464 -2.336 0.00 0.00 -0.078 Cl ATOM 17 CL LIG 1 -2.351 1.385 -2.106 0.00 0.00 -0.078 Cl ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 O LIG 1 0.728 1.600 -1.671 0.00 0.00 -0.195 OA ATOM 19 H LIG 1 1.475 1.632 -1.049 0.00 0.00 +0.000 HD ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 1504 REMARK Name = DCSD001673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 -0.175 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1505 REMARK Name = DCSD001674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 CL LIG 1 -0.595 0.239 2.743 0.00 0.00 +0.000 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 2 8 ATOM 8 S LIG 1 4.272 -2.345 -0.235 0.00 0.00 +0.000 S ATOM 9 O LIG 1 3.693 -2.803 -1.508 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 4.747 -3.443 0.623 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 5.232 -1.238 -0.362 0.00 0.00 -1.000 OA ENDBRANCH 2 8 BRANCH 4 12 ATOM 12 N LIG 1 1.793 -1.117 4.099 0.00 0.00 +1.000 N ATOM 13 O LIG 1 1.259 -2.094 4.674 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 2.321 -0.174 4.732 0.00 0.00 -1.000 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 1506 REMARK Name = DCSD001675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.286 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.736 -1.087 4.096 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.238 -0.129 4.731 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.180 -2.052 4.672 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 4.005 -2.296 2.744 0.00 0.00 +0.146 C BRANCH 10 11 ATOM 11 C LIG 1 3.696 -3.776 2.957 0.00 0.00 +0.369 C ATOM 12 O LIG 1 3.594 -4.135 4.164 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 3.572 -4.457 1.900 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 1507 REMARK Name = DCSD001676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.077 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.151 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.306 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 6 CL LIG 1 -0.594 0.239 2.743 0.00 0.00 -0.076 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.018 -2.215 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.940 -2.745 0.588 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.036 -2.185 -1.333 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.792 -1.119 4.099 0.00 0.00 +0.082 N ATOM 12 O LIG 1 1.258 -2.096 4.673 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.318 -0.175 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 1508 REMARK Name = DCSD001677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.100 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.295 0.846 1.078 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.148 1.053 1.556 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.116 1.200 0.160 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 1509 REMARK Name = DCSD001678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.512 -2.981 3.553 0.00 0.00 +0.235 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.342 -0.803 4.479 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -2.497 -1.849 3.569 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -3.567 -1.843 2.675 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -4.483 -0.792 2.690 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -4.329 0.255 3.600 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -3.259 0.249 4.494 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 O LIG 1 -5.223 1.280 3.616 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 -6.294 1.223 2.674 0.00 0.00 +0.253 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 -0.298 -2.535 2.938 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 0.695 -3.461 2.852 0.00 0.00 +0.338 C ATOM 12 O LIG 1 0.635 -4.616 3.249 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 C LIG 1 1.889 -2.857 2.198 0.00 0.00 +0.065 C ATOM 14 C LIG 1 2.673 -3.688 1.494 0.00 0.00 +0.003 C BRANCH 13 15 ATOM 15 C LIG 1 2.203 -1.395 2.347 0.00 0.00 +0.147 C BRANCH 15 16 ATOM 16 C LIG 1 2.310 -1.045 3.828 0.00 0.00 +0.369 C ATOM 17 O LIG 1 1.445 -0.225 4.248 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 3.236 -1.631 4.457 0.00 0.00 -0.245 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1510 REMARK Name = DCSD001679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.194 C ATOM 2 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.033 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.382 C ATOM 4 OXT ALA A 1 -2.058 3.419 -0.147 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -0.910 2.262 1.451 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.121 NA ATOM 7 H1 ALA A 1 -3.373 0.573 0.983 0.00 0.00 +0.000 HD ATOM 8 H2 ALA A 1 -2.699 -0.790 0.123 0.00 0.00 +0.000 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1511 REMARK Name = DCSD001680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.392 0.300 0.276 0.00 0.00 +0.379 C ATOM 2 O LIG 1 1.243 0.951 0.878 0.00 0.00 -0.246 OA ATOM 3 N LIG 1 0.552 -1.024 -0.079 0.00 0.00 -0.067 N ATOM 4 H LIG 1 1.399 -1.535 0.143 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.196 -1.497 -0.575 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -0.827 0.813 -0.116 0.00 0.00 -0.067 N ATOM 7 H LIG 1 -1.081 1.775 0.081 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.508 0.246 -0.610 0.00 0.00 +0.000 HD ENDROOT TORSDOF 0 ENDMDL MODEL 1512 REMARK Name = DCSD001681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.090 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.105 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.007 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.776 -1.111 4.088 0.00 0.00 -0.127 N ATOM 11 H LIG 1 0.982 -0.743 4.569 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.508 -1.585 4.575 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.338 0.102 2.617 0.00 0.00 -0.234 N ATOM 14 H LIG 1 -0.167 0.489 3.525 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.646 0.158 2.044 0.00 0.00 +0.136 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1513 REMARK Name = DCSD001682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.270 -0.208 4.841 0.00 0.00 +0.362 C ATOM 2 O LIG 1 -5.415 0.136 5.120 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -3.913 -1.405 4.299 0.00 0.00 -0.335 OA BRANCH 3 6 ATOM 4 C LIG 1 -5.713 -2.225 2.906 0.00 0.00 +0.264 C ATOM 5 O LIG 1 -5.502 -1.549 1.911 0.00 0.00 -0.272 OA ATOM 6 N LIG 1 -5.027 -2.245 4.079 0.00 0.00 -0.062 N ATOM 7 C LIG 1 -5.421 -3.162 5.001 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -4.920 -3.416 6.085 0.00 0.00 -0.272 OA ATOM 9 C LIG 1 -6.645 -3.833 4.439 0.00 0.00 +0.098 C ATOM 10 C LIG 1 -6.838 -3.213 3.054 0.00 0.00 +0.098 C ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.157 N ATOM 13 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 19 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 1514 REMARK Name = DCSD001683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.057 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.284 C ATOM 8 O LIG 1 2.672 -1.609 4.798 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 0.657 -0.515 4.752 0.00 0.00 -0.084 N ATOM 10 H LIG 1 0.568 -0.498 5.763 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.070 -0.095 4.184 0.00 0.00 +0.000 HD ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1515 REMARK Name = DCSD001685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.106 -0.415 -0.624 0.00 0.00 +0.418 C ATOM 2 O LIG 1 1.030 -0.218 -1.390 0.00 0.00 -0.237 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.869 -1.343 -0.693 0.00 0.00 -0.437 OA ATOM 4 C LIG 1 -0.803 -2.216 -1.826 0.00 0.00 +0.256 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 -0.108 0.417 0.622 0.00 0.00 +0.418 C ATOM 6 O LIG 1 -1.032 0.220 1.388 0.00 0.00 -0.237 OA BRANCH 5 7 ATOM 7 O LIG 1 0.868 1.345 0.692 0.00 0.00 -0.437 OA ATOM 8 C LIG 1 0.802 2.216 1.825 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 1516 REMARK Name = DCSD001686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.787 1.174 -1.669 0.00 0.00 +0.104 C ATOM 2 C LIG 1 -0.563 1.857 -1.928 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.823 0.694 -0.206 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.983 2.166 -1.741 0.00 0.00 +0.364 C ATOM 5 O LIG 1 3.097 1.663 -2.064 0.00 0.00 -0.246 OA ATOM 6 O LIG 1 1.709 3.373 -1.479 0.00 0.00 -0.246 OA ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 0.969 -0.038 -2.600 0.00 0.00 +0.125 C BRANCH 7 8 ATOM 8 C LIG 1 1.119 0.184 -4.113 0.00 0.00 +0.365 C ATOM 9 O LIG 1 1.151 1.402 -4.454 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 1.181 -0.848 -4.835 0.00 0.00 -0.246 OA ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 3 ENDMDL MODEL 1517 REMARK Name = DCSD001687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.196 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.696 0.294 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 4.608 -2.561 0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1518 REMARK Name = DCSD001688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.209 C BRANCH 9 10 ATOM 10 O LIG 1 3.673 -3.484 -0.678 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 4.449 -3.847 -1.135 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1519 REMARK Name = DCSD001689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.238 0.093 0.00 0.00 +0.176 C ATOM 2 S LIG 1 1.275 1.269 1.523 0.00 0.00 -0.006 S ATOM 3 O LIG 1 0.611 2.532 1.263 0.00 0.00 -0.173 OA ATOM 4 O LIG 1 0.947 0.479 2.693 0.00 0.00 -0.173 OA ATOM 5 C LIG 1 3.025 1.569 1.542 0.00 0.00 +0.176 C ENDROOT TORSDOF 0 ENDMDL MODEL 1520 REMARK Name = DCSD001690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.136 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.141 S ATOM 9 O LIG 1 -1.018 1.324 1.909 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -0.049 0.706 4.086 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 -1.547 -0.869 2.927 0.00 0.00 -0.043 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1521 REMARK Name = DCSD001691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 1 -2.139 0.377 0.024 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C CYS A 1 -2.574 -0.722 -0.967 0.00 0.00 +0.383 C ATOM 3 OXT CYS A 1 -2.925 -1.821 -0.450 0.00 0.00 -0.244 OA ATOM 4 O CYS A 1 -2.560 -0.388 -2.186 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N CYS A 1 -3.052 1.500 0.045 0.00 0.00 -0.120 NA ATOM 6 H1 CYS A 1 -4.021 1.336 -0.157 0.00 0.00 +0.000 HD ATOM 7 H2 CYS A 1 -2.746 2.362 0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 8 9 ATOM 9 SG CYS A 1 0.535 -0.476 0.186 0.00 0.00 -0.080 S ATOM 10 HG CYS A 1 1.614 0.297 0.006 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1522 REMARK Name = DCSD001692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.667 -1.303 4.706 0.00 0.00 -0.157 N ATOM 2 H LIG 1 -1.292 -0.624 5.361 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.112 -1.368 3.445 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.456 -2.132 2.549 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.753 -2.148 5.148 0.00 0.00 +0.232 C BRANCH 5 6 ATOM 6 C LIG 1 -3.042 -1.740 6.583 0.00 0.00 +0.387 C ATOM 7 O LIG 1 -2.921 -2.662 7.438 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -3.377 -0.532 6.742 0.00 0.00 -0.244 OA ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 9 ATOM 9 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 1523 REMARK Name = DCSD001693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.461 0.260 -4.083 0.00 0.00 -0.118 NA ATOM 3 H LIG 1 -0.684 -0.705 -4.263 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -1.182 0.910 -3.818 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.129 2.134 -4.125 0.00 0.00 +0.337 C ATOM 6 O LIG 1 0.226 2.886 -4.479 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.415 2.512 -3.881 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.699 3.904 -4.062 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.172 C BRANCH 9 10 ATOM 10 O LIG 1 3.135 -0.251 -4.296 0.00 0.00 -0.356 OA BRANCH 10 11 ATOM 11 C LIG 1 4.000 -1.005 -5.133 0.00 0.00 +0.093 C ATOM 12 C LIG 1 3.445 -2.423 -5.255 0.00 0.00 +0.030 C ATOM 13 C LIG 1 5.378 -1.023 -4.473 0.00 0.00 +0.030 C ATOM 14 C LIG 1 4.067 -0.326 -6.500 0.00 0.00 +0.030 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1524 REMARK Name = DCSD001694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.205 0.363 0.655 0.00 0.00 +0.236 C ATOM 2 CL LIG 1 -1.216 1.823 0.325 0.00 0.00 -0.079 Cl ATOM 3 CL LIG 1 1.233 0.918 1.595 0.00 0.00 -0.079 Cl ATOM 4 CL LIG 1 -1.167 -0.709 1.744 0.00 0.00 -0.079 Cl ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.206 -0.363 -0.655 0.00 0.00 +0.236 C ATOM 6 CL LIG 1 1.167 0.709 -1.744 0.00 0.00 -0.079 Cl ATOM 7 CL LIG 1 1.216 -1.823 -0.325 0.00 0.00 -0.079 Cl ATOM 8 CL LIG 1 -1.233 -0.918 -1.595 0.00 0.00 -0.079 Cl ENDBRANCH 1 5 TORSDOF 1 ENDMDL MODEL 1525 REMARK Name = DCSD001696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.050 -2.164 -6.989 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.062 -3.540 -6.750 0.00 0.00 +0.080 A ATOM 3 CL LIG 1 -0.037 -4.652 -8.055 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.157 -4.000 -5.431 0.00 0.00 +0.112 A ATOM 5 N LIG 1 0.240 -3.201 -4.339 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 0.223 -1.896 -4.634 0.00 0.00 +0.184 A ATOM 7 N LIG 1 0.291 -0.848 -3.774 0.00 0.00 -0.236 N ATOM 8 C LIG 1 0.240 0.416 -4.632 0.00 0.00 +0.424 A ATOM 9 O LIG 1 0.137 0.063 -5.964 0.00 0.00 -0.405 OA ATOM 10 O LIG 1 0.288 1.523 -4.130 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 0.134 -1.329 -5.896 0.00 0.00 +0.185 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.408 -0.924 -2.317 0.00 0.00 +0.183 C BRANCH 12 13 ATOM 13 S LIG 1 -0.946 -0.215 -1.350 0.00 0.00 -0.005 S BRANCH 13 14 ATOM 14 P LIG 1 -2.657 -1.290 -1.928 0.00 0.00 +0.395 P ATOM 15 O LIG 1 -2.478 -2.755 -1.624 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 -3.984 -0.687 -1.208 0.00 0.00 -0.284 OA ATOM 17 C LIG 1 -4.324 0.678 -1.374 0.00 0.00 +0.185 C ENDBRANCH 14 16 BRANCH 14 18 ATOM 18 O LIG 1 -2.949 -1.021 -3.505 0.00 0.00 -0.284 OA ATOM 19 C LIG 1 -3.803 -1.912 -4.202 0.00 0.00 +0.185 C ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 TORSDOF 5 ENDMDL MODEL 1526 REMARK Name = DCSD001697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.448 3.171 2.610 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -8.781 1.785 2.051 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -8.185 1.596 0.654 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -8.492 0.228 0.038 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -7.974 0.002 -1.386 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -8.384 -1.348 -1.979 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -7.860 -1.506 -3.409 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -8.264 -2.832 -4.061 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -7.718 -2.998 -5.482 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -8.112 -4.329 -6.130 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -7.545 -4.509 -7.541 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -8.028 -5.820 -8.166 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -7.473 -6.063 -9.571 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -7.970 -7.353 -10.206 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -9.046 3.429 3.996 0.00 0.00 +0.001 C BRANCH 15 16 ATOM 16 C LIG 1 -8.654 4.786 4.585 0.00 0.00 +0.012 C BRANCH 16 17 ATOM 17 C LIG 1 -9.217 4.961 5.995 0.00 0.00 +0.110 C BRANCH 17 18 ATOM 18 C LIG 1 -8.804 6.279 6.610 0.00 0.00 +0.317 C ATOM 19 O LIG 1 -8.118 7.130 6.060 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 -9.322 6.359 7.872 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -9.016 7.561 8.587 0.00 0.00 +0.244 C BRANCH 21 22 ATOM 22 C LIG 1 -9.654 7.515 9.971 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 O LIG 1 -11.072 7.423 9.820 0.00 0.00 -0.216 OA ATOM 24 H LIG 1 -11.347 8.222 9.346 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -9.347 8.776 10.768 0.00 0.00 +0.219 C BRANCH 25 26 ATOM 26 O LIG 1 -9.989 8.689 12.036 0.00 0.00 -0.217 OA ATOM 27 H LIG 1 -9.772 9.505 12.513 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 22 ENDMDL MODEL 1527 REMARK Name = DCSD001698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.506 -0.917 7.103 0.00 0.00 -0.444 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.612 -0.501 7.792 0.00 0.00 +0.317 C ATOM 3 O LIG 1 -2.770 0.598 8.306 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 C LIG 1 -3.631 -1.600 7.833 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -3.570 -2.654 8.900 0.00 0.00 +0.015 C ATOM 6 C LIG 1 -2.432 -2.590 9.864 0.00 0.00 +0.001 C ATOM 7 C LIG 1 -3.986 -4.047 8.569 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -4.642 -1.605 8.941 0.00 0.00 +0.034 C BRANCH 8 9 ATOM 9 C LIG 1 -6.020 -1.948 8.624 0.00 0.00 -0.011 C ATOM 10 C LIG 1 -6.962 -2.429 9.453 0.00 0.00 +0.125 C ATOM 11 CL LIG 1 -6.623 -2.723 11.127 0.00 0.00 -0.079 Cl BRANCH 10 12 ATOM 12 C LIG 1 -8.358 -2.753 9.039 0.00 0.00 +0.428 C ATOM 13 F LIG 1 -9.030 -1.682 8.543 0.00 0.00 -0.165 F ATOM 14 F LIG 1 -8.389 -3.707 8.072 0.00 0.00 -0.165 F ATOM 15 F LIG 1 -9.096 -3.223 10.078 0.00 0.00 -0.165 F ENDBRANCH 10 12 ENDBRANCH 8 9 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -0.456 0.034 6.987 0.00 0.00 +0.235 C BRANCH 16 20 ATOM 17 C LIG 1 2.564 -2.059 6.048 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.520 -1.512 6.793 0.00 0.00 -0.022 A ATOM 19 C LIG 1 1.297 -1.929 8.213 0.00 0.00 +0.031 C ATOM 20 C LIG 1 0.672 -0.567 6.214 0.00 0.00 +0.017 A ATOM 21 C LIG 1 0.869 -0.170 4.892 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.913 -0.718 4.147 0.00 0.00 -0.000 A ATOM 23 C LIG 1 2.761 -1.662 4.726 0.00 0.00 -0.000 A BRANCH 17 27 ATOM 24 C LIG 1 5.184 -4.935 7.728 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.021 -5.347 7.077 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.159 -4.400 6.524 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.459 -3.041 6.622 0.00 0.00 -0.000 A ATOM 28 C LIG 1 4.622 -2.629 7.273 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.484 -3.576 7.826 0.00 0.00 +0.000 A ENDBRANCH 17 27 ENDBRANCH 16 20 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1528 REMARK Name = DCSD001699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.875 0.600 -3.934 0.00 0.00 +0.231 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.296 1.222 -4.637 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.220 0.442 -5.314 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.296 0.938 -5.966 0.00 0.00 -0.233 NA ATOM 5 C LIG 1 2.450 2.281 -5.935 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 3.826 2.867 -6.774 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.583 3.147 -5.287 0.00 0.00 +0.031 A ATOM 8 C LIG 1 0.489 2.599 -4.628 0.00 0.00 +0.004 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 N LIG 1 -0.694 0.575 -2.484 0.00 0.00 -0.186 N ATOM 10 C LIG 1 -1.311 1.675 -1.751 0.00 0.00 +0.254 C BRANCH 9 12 ATOM 11 N LIG 1 -0.040 -1.696 -2.390 0.00 0.00 +0.038 NA ATOM 12 C LIG 1 -0.043 -0.499 -1.859 0.00 0.00 +0.314 C ATOM 13 C LIG 1 0.634 -0.236 -0.514 0.00 0.00 +0.131 C BRANCH 11 14 ATOM 14 C LIG 1 0.546 -2.727 -1.767 0.00 0.00 +0.337 C ATOM 15 N LIG 1 1.047 -3.632 -1.240 0.00 0.00 -0.141 NA ENDBRANCH 11 14 ENDBRANCH 9 12 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1529 REMARK Name = DCSD001701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.281 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.240 0.096 0.779 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.319 -0.479 0.106 0.00 0.00 +0.145 A ATOM 5 C LIG 1 2.920 -1.632 0.608 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.443 -2.212 1.784 0.00 0.00 +0.003 A ATOM 7 C LIG 1 1.365 -1.638 2.457 0.00 0.00 +0.001 A BRANCH 4 8 ATOM 8 O LIG 1 2.784 0.087 -1.041 0.00 0.00 -0.454 OA BRANCH 8 9 ATOM 9 C LIG 1 2.949 1.462 -1.060 0.00 0.00 +0.145 A ATOM 10 C LIG 1 2.508 2.203 -2.156 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.676 3.587 -2.176 0.00 0.00 +0.003 A ATOM 12 C LIG 1 3.284 4.231 -1.099 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.725 3.491 -0.002 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.558 2.107 0.018 0.00 0.00 +0.037 A ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.525 -0.803 2.827 0.00 0.00 +0.122 C ATOM 16 N LIG 1 -2.412 -1.543 2.939 0.00 0.00 -0.192 NA ENDBRANCH 1 15 BRANCH 1 17 ATOM 17 O LIG 1 0.028 0.584 3.969 0.00 0.00 -0.432 OA BRANCH 17 18 ATOM 18 C LIG 1 0.501 1.861 4.013 0.00 0.00 +0.318 C ATOM 19 O LIG 1 0.599 2.635 3.071 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 C LIG 1 0.897 2.198 5.419 0.00 0.00 +0.103 C ATOM 21 C LIG 1 2.264 1.846 5.929 0.00 0.00 +0.015 C ATOM 22 C LIG 1 2.368 1.379 7.343 0.00 0.00 +0.001 C ATOM 23 C LIG 1 3.231 1.181 5.010 0.00 0.00 +0.001 C ATOM 24 C LIG 1 1.914 3.277 5.643 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 1.704 4.217 6.734 0.00 0.00 -0.011 C ATOM 26 C LIG 1 2.626 4.948 7.382 0.00 0.00 +0.125 C ATOM 27 CL LIG 1 4.306 4.854 6.964 0.00 0.00 -0.079 Cl BRANCH 26 28 ATOM 28 C LIG 1 2.319 5.892 8.495 0.00 0.00 +0.428 C ATOM 29 F LIG 1 1.467 6.886 8.132 0.00 0.00 -0.165 F ATOM 30 F LIG 1 1.742 5.259 9.549 0.00 0.00 -0.165 F ATOM 31 F LIG 1 3.439 6.499 8.967 0.00 0.00 -0.165 F ENDBRANCH 26 28 ENDBRANCH 24 25 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 1530 REMARK Name = DCSD001702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.174 C ATOM 8 O LIG 1 4.657 -3.201 0.394 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 4.487 -1.665 -1.459 0.00 0.00 +0.081 C BRANCH 9 10 ATOM 10 C LIG 1 5.964 -1.877 -1.776 0.00 0.00 +0.122 C BRANCH 10 11 ATOM 11 C LIG 1 6.974 -1.251 -0.806 0.00 0.00 +0.365 C ATOM 12 O LIG 1 8.059 -1.894 -0.706 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 6.621 -0.186 -0.231 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1531 REMARK Name = DCSD001703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.144 1.495 4.558 0.00 0.00 -0.304 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.568 3.809 4.148 0.00 0.00 +0.264 C ATOM 3 O LIG 1 0.359 3.682 4.026 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 2.499 2.854 4.406 0.00 0.00 -0.059 N ATOM 5 C LIG 1 3.777 3.280 4.582 0.00 0.00 +0.264 C ATOM 6 O LIG 1 4.762 2.627 4.890 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 3.776 4.759 4.305 0.00 0.00 +0.098 C ATOM 8 C LIG 1 2.315 5.109 4.018 0.00 0.00 +0.098 C ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 2.178 0.835 3.366 0.00 0.00 +0.534 C ATOM 10 O LIG 1 2.472 1.317 2.280 0.00 0.00 -0.201 OA BRANCH 9 11 ATOM 11 O LIG 1 1.825 -0.467 3.588 0.00 0.00 -0.420 OA BRANCH 11 12 ATOM 12 C LIG 1 1.808 -1.310 2.442 0.00 0.00 +0.172 C ATOM 13 C LIG 1 3.136 -2.038 2.300 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.059 -3.163 3.329 0.00 0.00 +0.004 C ATOM 15 C LIG 1 1.571 -3.445 3.539 0.00 0.00 +0.004 C ATOM 16 C LIG 1 0.818 -2.444 2.663 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1532 REMARK Name = DCSD001704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.218 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.436 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.994 -6.616 -0.803 0.00 0.00 +0.405 C ATOM 17 CL LIG 1 -3.493 -6.048 -1.490 0.00 0.00 +0.002 Cl ATOM 18 O LIG 1 -1.445 -7.670 -1.113 0.00 0.00 -0.231 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 1533 REMARK Name = DCSD001705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.330 -0.519 0.387 0.00 0.00 +0.344 C ATOM 2 CL LIG 1 1.129 -1.773 1.321 0.00 0.00 +0.006 Cl ATOM 3 N LIG 1 0.614 -0.537 -0.949 0.00 0.00 -0.154 N ATOM 4 C LIG 1 -0.011 0.426 -1.897 0.00 0.00 -0.360 C ATOM 5 C LIG 1 1.516 -1.524 -1.578 0.00 0.00 -0.360 C ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 -0.470 0.312 1.118 0.00 0.00 -0.243 N ATOM 7 C LIG 1 -1.203 -0.165 2.323 0.00 0.00 +0.119 C ATOM 8 C LIG 1 -0.717 1.725 0.765 0.00 0.00 +0.648 C ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 1534 REMARK Name = DCSD001706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.783 1.322 -0.066 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.640 1.992 -0.295 0.00 0.00 +0.044 C ATOM 3 C LIG 1 -0.710 1.333 -0.394 0.00 0.00 +0.216 C ATOM 4 C LIG 1 -0.593 -0.146 -0.169 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.541 -1.033 -0.169 0.00 0.00 -0.124 NA ATOM 6 N LIG 1 -0.869 -2.288 0.083 0.00 0.00 -0.042 NA ATOM 7 N LIG 1 0.384 -2.125 0.213 0.00 0.00 -0.127 NA ATOM 8 C LIG 1 0.666 -0.808 0.073 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.801 -0.113 0.120 0.00 0.00 +0.023 C ENDROOT BRANCH 3 10 ATOM 10 O LIG 1 -1.560 1.866 0.604 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 -1.630 2.822 0.440 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 1535 REMARK Name = DCSD001707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.833 -0.004 0.713 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.321 -0.153 2.162 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.472 -1.474 2.276 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.629 1.025 2.477 0.00 0.00 +0.000 C ENDROOT BRANCH 2 5 ATOM 5 SI LIG 1 -1.828 -0.159 3.415 0.00 0.00 +0.000 Si ATOM 6 CL LIG 1 -0.996 -0.426 5.246 0.00 0.00 +0.000 Cl ATOM 7 C LIG 1 -2.650 1.467 3.317 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -2.908 -1.568 2.992 0.00 0.00 +0.000 C ENDBRANCH 2 5 TORSDOF 1 ENDMDL MODEL 1536 REMARK Name = DCSD001708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.583 3.169 -4.748 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 0.521 4.235 -4.070 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.541 2.728 -5.445 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -1.354 2.175 -5.954 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -2.010 1.429 -6.093 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.317 2.957 -6.583 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1537 REMARK Name = DCSD001709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.583 3.169 -4.748 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 0.521 4.235 -4.070 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.541 2.728 -5.445 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -1.354 2.175 -5.954 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -2.010 1.429 -6.093 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.317 2.957 -6.583 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1538 REMARK Name = DCSD001710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N ILE A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H ILE A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ILE A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C ILE A 1 -4.962 -8.252 -1.275 0.00 0.00 +0.384 C ATOM 22 OXT ILE A 1 -6.019 -8.872 -1.586 0.00 0.00 -0.244 OA ATOM 23 O ILE A 1 -4.426 -7.258 -1.842 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB ILE A 1 -5.207 -9.489 0.942 0.00 0.00 +0.031 C ATOM 25 CG2 ILE A 1 -6.316 -8.529 1.401 0.00 0.00 +0.002 C BRANCH 24 26 ATOM 26 CG1 ILE A 1 -4.517 -10.091 2.186 0.00 0.00 +0.002 C ATOM 27 CD1 ILE A 1 -3.475 -11.151 1.860 0.00 0.00 +0.000 C ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1539 REMARK Name = DCSD001711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N MET A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H MET A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA MET A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C MET A 1 -5.698 -8.361 -0.005 0.00 0.00 +0.384 C ATOM 22 OXT MET A 1 -6.197 -8.121 -1.143 0.00 0.00 -0.244 OA ATOM 23 O MET A 1 -6.234 -8.277 1.134 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB MET A 1 -4.001 -10.204 0.557 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 CG MET A 1 -4.768 -11.287 -0.205 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 SD MET A 1 -4.473 -12.921 0.532 0.00 0.00 -0.139 S ATOM 27 CE MET A 1 -5.662 -12.814 1.889 0.00 0.00 +0.069 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1540 REMARK Name = DCSD001712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N MET A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H MET A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA MET A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C MET A 1 -5.698 -8.361 -0.005 0.00 0.00 +0.384 C ATOM 22 OXT MET A 1 -6.197 -8.121 -1.143 0.00 0.00 -0.244 OA ATOM 23 O MET A 1 -6.234 -8.277 1.134 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB MET A 1 -4.001 -10.204 0.557 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 CG MET A 1 -4.768 -11.287 -0.205 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 SD MET A 1 -4.473 -12.921 0.532 0.00 0.00 -0.139 S ATOM 27 CE MET A 1 -5.662 -12.814 1.889 0.00 0.00 +0.069 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1541 REMARK Name = DCSD001713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -7.480 -10.860 -3.364 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -7.990 -10.214 -2.237 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -5.368 -9.727 -3.057 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -6.169 -10.616 -3.774 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 18 ATOM 18 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 19 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 20 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 22 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 1542 REMARK Name = DCSD001714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -7.480 -10.860 -3.364 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -7.990 -10.214 -2.237 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -5.368 -9.727 -3.057 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -6.169 -10.616 -3.774 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 18 ATOM 18 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 19 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 20 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 22 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 1543 REMARK Name = DCSD001715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.136 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.167 N ATOM 3 H PHE A 1 -1.844 -0.570 3.908 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.618 0.390 5.260 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.441 1.173 6.187 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.376 -0.331 4.655 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.695 -0.130 5.166 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.067 1.341 4.987 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.639 -1.024 4.366 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.708 -0.519 6.644 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CB PHE A 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 11 15 ATOM 12 CZ PHE A 1 -3.217 -1.869 9.487 0.00 0.00 +0.000 A ATOM 13 CE2 PHE A 1 -4.064 -0.774 9.323 0.00 0.00 -0.000 A ATOM 14 CD2 PHE A 1 -4.342 -0.293 8.043 0.00 0.00 -0.004 A ATOM 15 CG PHE A 1 -3.771 -0.907 6.928 0.00 0.00 -0.020 A ATOM 16 CD1 PHE A 1 -2.923 -2.002 7.093 0.00 0.00 -0.004 A ATOM 17 CE1 PHE A 1 -2.646 -2.483 8.372 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C PHE A 1 -3.675 1.506 3.924 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O PHE A 1 -2.753 2.519 3.536 0.00 0.00 -0.218 OA ATOM 20 H PHE A 1 -3.167 3.006 2.806 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 7 ENDMDL MODEL 1544 REMARK Name = DCSD001716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.831 -3.773 -4.796 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -6.854 -2.830 -4.665 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.024 -2.211 -3.437 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -6.180 -2.527 -2.349 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -6.576 -1.724 -1.118 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -7.741 -0.902 -1.653 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -8.520 0.024 -0.978 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -9.551 0.651 -1.679 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.791 0.348 -3.030 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -9.005 -0.591 -3.705 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.168 -3.466 -2.473 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.982 -1.214 -3.010 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.997 -4.089 -3.710 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -5.040 0.051 -1.622 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.018 0.907 -1.304 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -3.455 0.923 -0.212 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.700 1.749 -2.360 0.00 0.00 -0.237 N ATOM 19 C LIG 1 -2.547 2.638 -2.352 0.00 0.00 +0.182 C ATOM 20 C LIG 1 -2.330 2.995 -3.818 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -3.731 2.899 -4.420 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -4.360 1.741 -3.661 0.00 0.00 +0.097 C BRANCH 19 23 ATOM 23 C LIG 1 -2.920 3.837 -1.535 0.00 0.00 +0.383 C ATOM 24 O LIG 1 -2.205 4.023 -0.510 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.897 4.505 -1.973 0.00 0.00 -0.244 OA ENDBRANCH 19 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 1545 REMARK Name = DCSD001718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.616 -0.656 -0.209 0.00 0.00 +0.242 C ATOM 2 O UNK A 0 -3.862 -0.758 -1.405 0.00 0.00 -0.273 OA ATOM 3 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.196 N ATOM 4 H ALA A 1 -2.578 0.170 1.378 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -4.366 -1.496 0.771 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.198 C ATOM 7 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.036 C BRANCH 6 8 ATOM 8 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.384 C ATOM 9 OXT ALA A 1 -2.461 2.666 1.242 0.00 0.00 -0.244 OA ATOM 10 O ALA A 1 -0.518 3.001 0.090 0.00 0.00 -0.244 OA ENDBRANCH 6 8 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 1546 REMARK Name = DCSD001721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.375 -2.101 -2.465 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.027 -1.143 -3.117 0.00 0.00 -0.225 OA ATOM 3 N ASN A 1 0.087 -2.484 -1.225 0.00 0.00 -0.158 N ATOM 4 H ASN A 1 -0.330 -3.299 -0.789 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.360 -2.957 -2.871 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.938 -2.680 -4.152 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -4.961 -5.609 -4.985 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -5.298 -4.427 -4.324 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -4.315 -3.475 -4.053 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -2.995 -3.705 -4.444 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -2.659 -4.886 -5.105 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -3.642 -5.838 -5.375 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASN A 1 1.135 -1.787 -0.510 0.00 0.00 +0.210 C BRANCH 13 14 ATOM 14 C ASN A 1 0.855 -1.843 1.005 0.00 0.00 +0.385 C ATOM 15 OXT ASN A 1 0.613 -0.718 1.532 0.00 0.00 -0.244 OA ATOM 16 O ASN A 1 0.892 -2.984 1.542 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASN A 1 2.496 -2.338 -0.935 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 CG ASN A 1 3.666 -1.590 -0.320 0.00 0.00 +0.263 C ATOM 19 OD1 ASN A 1 3.546 -0.618 0.419 0.00 0.00 -0.272 OA ATOM 20 ND2 ASN A 1 4.882 -2.119 -0.696 0.00 0.00 -0.088 N ATOM 21 HD21 ASN A 1 5.764 -1.735 -0.374 0.00 0.00 +0.000 HD ATOM 22 HD22 ASN A 1 4.933 -2.919 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1547 REMARK Name = DCSD001722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 4 8 BRANCH 1 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.429 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.237 C BRANCH 12 16 ATOM 13 C LIG 1 -9.069 -0.311 -2.811 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.620 -1.598 -2.514 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -7.440 -1.775 -1.792 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -6.709 -0.666 -1.367 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -7.158 0.621 -1.664 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -8.338 0.798 -2.386 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1548 REMARK Name = DCSD001723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 4 8 BRANCH 1 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.429 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.237 C BRANCH 12 16 ATOM 13 C LIG 1 -9.069 -0.311 -2.811 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.620 -1.598 -2.514 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -7.440 -1.775 -1.792 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -6.709 -0.666 -1.367 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -7.158 0.621 -1.664 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -8.338 0.798 -2.386 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1549 REMARK Name = DCSD001724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.099 0.789 -2.848 0.00 0.00 -0.225 OA ATOM 3 N SER A 1 1.603 -0.671 -1.115 0.00 0.00 -0.156 N ATOM 4 H SER A 1 2.005 -1.361 -0.487 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.490 -1.797 -1.961 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.630 -2.374 -2.896 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.393 -1.786 -3.161 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.623 -2.491 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.046 -1.556 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.633 -1.291 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA SER A 1 0.191 -0.387 -1.000 0.00 0.00 +0.234 C BRANCH 13 14 ATOM 14 C SER A 1 -0.278 -0.445 0.466 0.00 0.00 +0.387 C ATOM 15 OXT SER A 1 -1.503 -0.684 0.653 0.00 0.00 -0.244 OA ATOM 16 O SER A 1 0.631 -0.227 1.319 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB SER A 1 -0.601 -1.244 -1.985 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 OG SER A 1 -0.525 -2.624 -1.646 0.00 0.00 -0.218 OA ATOM 19 H SER A 1 -0.898 -2.712 -0.754 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1550 REMARK Name = DCSD001725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.099 0.789 -2.848 0.00 0.00 -0.225 OA ATOM 3 N SER A 1 1.603 -0.671 -1.115 0.00 0.00 -0.156 N ATOM 4 H SER A 1 2.005 -1.361 -0.487 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.490 -1.797 -1.961 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.630 -2.374 -2.896 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.393 -1.786 -3.161 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.623 -2.491 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.046 -1.556 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.633 -1.291 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA SER A 1 0.191 -0.387 -1.000 0.00 0.00 +0.234 C BRANCH 13 14 ATOM 14 C SER A 1 -0.278 -0.445 0.466 0.00 0.00 +0.387 C ATOM 15 OXT SER A 1 -1.503 -0.684 0.653 0.00 0.00 -0.244 OA ATOM 16 O SER A 1 0.631 -0.227 1.319 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB SER A 1 -0.601 -1.244 -1.985 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 OG SER A 1 -0.525 -2.624 -1.646 0.00 0.00 -0.218 OA ATOM 19 H SER A 1 -0.898 -2.712 -0.754 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1551 REMARK Name = DCSD001726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N SER A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 2 H SER A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA SER A 1 -3.082 0.695 5.078 0.00 0.00 +0.234 C BRANCH 5 6 ATOM 6 C SER A 1 -3.031 1.165 6.544 0.00 0.00 +0.387 C ATOM 7 OXT SER A 1 -4.139 1.254 7.143 0.00 0.00 -0.244 OA ATOM 8 O SER A 1 -1.870 1.426 6.975 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB SER A 1 -4.245 -0.225 4.716 0.00 0.00 +0.215 C BRANCH 9 10 ATOM 10 OG SER A 1 -4.205 -1.431 5.472 0.00 0.00 -0.218 OA ATOM 11 H SER A 1 -4.262 -1.175 6.406 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 1552 REMARK Name = DCSD001727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ALA A 1 -1.829 0.102 4.672 0.00 0.00 -0.159 N ATOM 2 H ALA A 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 1 -3.080 0.698 5.079 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -2.841 2.120 5.565 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -3.810 -0.200 6.092 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 -3.513 -1.427 6.013 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -4.614 0.375 6.878 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 1553 REMARK Name = DCSD001728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.616 -0.656 -0.209 0.00 0.00 +0.242 C ATOM 2 O UNK A 0 -3.862 -0.758 -1.405 0.00 0.00 -0.273 OA ATOM 3 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.196 N ATOM 4 H ALA A 1 -2.578 0.170 1.378 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -4.366 -1.496 0.771 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.198 C ATOM 7 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.036 C BRANCH 6 8 ATOM 8 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.384 C ATOM 9 OXT ALA A 1 -2.461 2.666 1.242 0.00 0.00 -0.244 OA ATOM 10 O ALA A 1 -0.518 3.001 0.090 0.00 0.00 -0.244 OA ENDBRANCH 6 8 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 1554 REMARK Name = DCSD001729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 2 CZ3 TRP A 1 -0.421 -2.511 -1.879 0.00 0.00 +0.000 C ATOM 3 CE3 TRP A 1 0.552 -2.191 -0.840 0.00 0.00 +0.001 C ATOM 4 CD2 TRP A 1 0.208 -1.294 0.095 0.00 0.00 +0.015 C ATOM 5 CE2 TRP A 1 -1.098 -0.653 0.079 0.00 0.00 +0.081 C ATOM 6 NE1 TRP A 1 -1.256 0.166 1.033 0.00 0.00 -0.244 NA ATOM 7 CD1 TRP A 1 -0.045 0.105 1.734 0.00 0.00 +0.095 C ATOM 8 CZ2 TRP A 1 -1.998 -0.941 -0.872 0.00 0.00 +0.019 C ATOM 9 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.001 C ATOM 10 CH2 TRP A 1 -1.633 -1.917 -1.894 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N TRP A 1 3.801 -2.758 2.538 0.00 0.00 -0.195 N ATOM 13 H TRP A 1 4.055 -2.654 3.515 0.00 0.00 +0.000 HD ATOM 14 C UNK A 0 4.781 -3.129 1.639 0.00 0.00 +0.242 C ATOM 15 O UNK A 0 4.639 -3.297 0.433 0.00 0.00 -0.273 OA ATOM 16 C UNK A 0 6.125 -3.330 2.257 0.00 0.00 +0.096 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C TRP A 1 1.478 -2.956 3.278 0.00 0.00 +0.385 C ATOM 18 OXT TRP A 1 0.720 -3.922 2.968 0.00 0.00 -0.244 OA ATOM 19 O TRP A 1 1.560 -2.326 4.368 0.00 0.00 -0.244 OA ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1555 REMARK Name = DCSD001730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.058 C ENDROOT BRANCH 1 9 ATOM 2 C LIG 1 -0.087 -1.713 -2.320 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.799 -1.601 -1.166 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.322 -1.023 -0.055 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -1.042 -0.519 0.005 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.327 -0.005 1.128 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.150 -0.145 1.872 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -1.863 -0.618 -1.051 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.352 -1.246 -2.265 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 C LIG 1 3.292 -0.294 0.902 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.621 -0.643 1.340 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.807 -1.590 1.624 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.376 -0.003 1.163 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.058 1.209 0.958 0.00 0.00 +0.335 C ATOM 16 O LIG 1 3.549 1.924 1.826 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.254 1.644 -0.052 0.00 0.00 -0.448 OA BRANCH 17 18 ATOM 18 C LIG 1 1.982 3.049 -0.071 0.00 0.00 +0.209 C ATOM 19 C LIG 1 1.081 3.362 -1.247 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 1556 REMARK Name = DCSD001731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 2 CZ3 TRP A 1 -0.421 -2.511 -1.879 0.00 0.00 +0.000 C ATOM 3 CE3 TRP A 1 0.552 -2.191 -0.840 0.00 0.00 +0.001 C ATOM 4 CD2 TRP A 1 0.208 -1.294 0.095 0.00 0.00 +0.015 C ATOM 5 CE2 TRP A 1 -1.098 -0.653 0.079 0.00 0.00 +0.081 C ATOM 6 NE1 TRP A 1 -1.256 0.166 1.033 0.00 0.00 -0.244 NA ATOM 7 CD1 TRP A 1 -0.045 0.105 1.734 0.00 0.00 +0.095 C ATOM 8 CZ2 TRP A 1 -1.998 -0.941 -0.872 0.00 0.00 +0.019 C ATOM 9 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.001 C ATOM 10 CH2 TRP A 1 -1.633 -1.917 -1.894 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N TRP A 1 3.801 -2.758 2.538 0.00 0.00 -0.195 N ATOM 13 H TRP A 1 4.055 -2.654 3.515 0.00 0.00 +0.000 HD ATOM 14 C UNK A 0 4.781 -3.129 1.639 0.00 0.00 +0.242 C ATOM 15 O UNK A 0 4.639 -3.297 0.433 0.00 0.00 -0.273 OA ATOM 16 C UNK A 0 6.125 -3.330 2.257 0.00 0.00 +0.096 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C TRP A 1 1.478 -2.956 3.278 0.00 0.00 +0.385 C ATOM 18 OXT TRP A 1 0.720 -3.922 2.968 0.00 0.00 -0.244 OA ATOM 19 O TRP A 1 1.560 -2.326 4.368 0.00 0.00 -0.244 OA ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1557 REMARK Name = DCSD001733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.159 N ATOM 3 H GLU A 1 0.598 -3.641 -3.324 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.624 -2.026 -2.941 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.075 -1.171 -2.186 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.973 -2.163 -4.255 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -1.936 -1.224 -4.746 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -3.226 -1.384 -3.942 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -2.180 -1.543 -6.220 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.366 0.185 -4.588 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C GLU A 1 2.345 -3.587 -1.399 0.00 0.00 +0.384 C ATOM 12 OXT GLU A 1 3.195 -2.743 -0.992 0.00 0.00 -0.244 OA ATOM 13 O GLU A 1 2.533 -4.738 -1.883 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB GLU A 1 0.025 -4.033 -0.398 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 CG GLU A 1 0.491 -4.083 1.058 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 CD GLU A 1 0.563 -2.741 1.794 0.00 0.00 +0.365 C ATOM 17 OE2 GLU A 1 -0.347 -1.923 1.475 0.00 0.00 -0.246 OA ATOM 18 OE1 GLU A 1 1.498 -2.612 2.632 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1558 REMARK Name = DCSD001735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LEU A 1 0.258 -4.736 1.874 0.00 0.00 -0.159 N ATOM 2 H LEU A 1 -0.731 -4.581 2.039 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 0.679 -6.019 1.604 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 1.835 -6.364 1.384 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C LEU A 1 1.719 -3.453 3.356 0.00 0.00 +0.384 C ATOM 7 OXT LEU A 1 2.965 -3.624 3.471 0.00 0.00 -0.244 OA ATOM 8 O LEU A 1 0.863 -3.165 4.240 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 9 10 ATOM 10 CG LEU A 1 -0.238 -2.441 0.069 0.00 0.00 +0.002 C ATOM 11 CD2 LEU A 1 -0.997 -1.171 -0.319 0.00 0.00 +0.000 C ATOM 12 CD1 LEU A 1 0.834 -2.744 -0.982 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -0.394 -6.865 1.616 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -0.107 -8.242 1.350 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 0.506 -8.350 -0.046 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -1.426 -9.009 1.418 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 0.866 -8.750 2.412 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1559 REMARK Name = DCSD001736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 3.486 -4.390 1.631 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 3.664 -4.791 2.776 0.00 0.00 -0.273 OA ATOM 4 N LEU A 1 2.336 -3.810 1.134 0.00 0.00 -0.196 N ATOM 5 H LEU A 1 2.322 -3.521 0.162 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 4.584 -4.514 0.628 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LEU A 1 0.256 -4.847 1.894 0.00 0.00 +0.384 C ATOM 8 OXT LEU A 1 0.108 -5.457 2.990 0.00 0.00 -0.244 OA ATOM 9 O LEU A 1 -0.236 -5.105 0.758 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 12 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 13 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1560 REMARK Name = DCSD001737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -2.016 -0.812 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.967 -3.281 -0.114 0.00 0.00 -0.271 N ATOM 3 C LIG 1 2.301 -3.821 -0.362 0.00 0.00 +0.094 C ATOM 4 C LIG 1 3.066 -2.676 -1.007 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -0.044 -3.892 0.609 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -1.157 -3.396 0.792 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.297 -5.239 1.193 0.00 0.00 +0.095 C ATOM 8 C LIG 1 1.975 -1.900 -1.740 0.00 0.00 +0.033 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.775 -0.829 0.133 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -0.269 -0.120 0.097 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 1.818 -0.701 0.833 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1561 REMARK Name = DCSD001738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N ALA A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H ALA A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ALA A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C ATOM 21 CB ALA A 1 -3.460 -6.412 -3.700 0.00 0.00 +0.036 C BRANCH 20 22 ATOM 22 C ALA A 1 -5.458 -6.541 -2.092 0.00 0.00 +0.384 C ATOM 23 OXT ALA A 1 -5.773 -6.272 -0.895 0.00 0.00 -0.244 OA ATOM 24 O ALA A 1 -6.200 -6.630 -3.109 0.00 0.00 -0.244 OA ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1562 REMARK Name = DCSD001739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N ALA A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H ALA A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ALA A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C ATOM 21 CB ALA A 1 -3.460 -6.412 -3.700 0.00 0.00 +0.036 C BRANCH 20 22 ATOM 22 C ALA A 1 -5.458 -6.541 -2.092 0.00 0.00 +0.384 C ATOM 23 OXT ALA A 1 -5.773 -6.272 -0.895 0.00 0.00 -0.244 OA ATOM 24 O ALA A 1 -6.200 -6.630 -3.109 0.00 0.00 -0.244 OA ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1563 REMARK Name = DCSD001740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.168 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.131 C BRANCH 20 21 ATOM 21 C LIG 1 -4.985 -7.728 -1.697 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 -6.011 -7.095 -0.749 0.00 0.00 +0.367 C ATOM 23 O LIG 1 -6.375 -5.917 -1.015 0.00 0.00 -0.246 OA ATOM 24 O LIG 1 -6.365 -7.847 0.205 0.00 0.00 -0.246 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1564 REMARK Name = DCSD001741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N ARG A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H ARG A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA ARG A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C ARG A 1 -6.096 -6.949 0.161 0.00 0.00 +0.384 C ATOM 22 OXT ARG A 1 -5.582 -8.088 -0.037 0.00 0.00 -0.244 OA ATOM 23 O ARG A 1 -7.313 -6.628 0.248 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB ARG A 1 -5.566 -4.678 1.235 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 CG ARG A 1 -5.834 -5.154 2.670 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 CD ARG A 1 -6.270 -4.017 3.590 0.00 0.00 +0.221 C BRANCH 26 27 ATOM 27 NE ARG A 1 -5.291 -2.968 3.666 0.00 0.00 -0.086 N ATOM 28 HE ARG A 1 -5.401 -2.103 3.116 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 CZ ARG A 1 -4.141 -3.042 4.477 0.00 0.00 +0.535 C ATOM 30 NH2 ARG A 1 -3.909 -4.171 5.256 0.00 0.00 +0.135 N ATOM 31 HH21 ARG A 1 -4.558 -4.954 5.254 0.00 0.00 +0.000 HD ATOM 32 HH22 ARG A 1 -3.085 -4.243 5.847 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 NH1 ARG A 1 -3.226 -1.995 4.511 0.00 0.00 +0.135 N ATOM 34 HH11 ARG A 1 -2.390 -2.030 5.089 0.00 0.00 +0.000 HD ATOM 35 HH12 ARG A 1 -3.369 -1.158 3.951 0.00 0.00 +0.000 HD ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 1565 REMARK Name = DCSD001742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.151 0.117 -1.624 0.00 0.00 +0.220 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -2.588 -0.478 -0.444 0.00 0.00 -0.088 N ATOM 3 H UNK A 1 -2.412 0.097 0.392 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C UNK A 1 -2.256 -1.850 -0.352 0.00 0.00 +0.520 C ATOM 5 N UNK A 1 -2.472 -2.689 -1.447 0.00 0.00 +0.134 N ATOM 6 H UNK A 1 -2.246 -3.679 -1.419 0.00 0.00 +0.000 HD ATOM 7 H UNK A 1 -2.867 -2.327 -2.312 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 N UNK A 1 -1.707 -2.412 0.807 0.00 0.00 +0.071 N ATOM 9 H UNK A 1 -1.487 -3.406 0.818 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 S UNK A 1 -1.357 -1.531 2.230 0.00 0.00 +0.156 S ATOM 11 O UNK A 1 -0.904 -2.515 3.194 0.00 0.00 -0.132 OA ATOM 12 O UNK A 1 -0.512 -0.433 1.806 0.00 0.00 -0.132 OA BRANCH 10 13 ATOM 13 C UNK A 1 -2.852 -0.821 2.822 0.00 0.00 +0.135 A ATOM 14 C UNK A 1 -2.817 0.388 3.536 0.00 0.00 -0.003 A ATOM 15 C UNK A 1 -1.511 1.074 3.792 0.00 0.00 +0.032 C ATOM 16 C UNK A 1 -3.994 0.962 4.017 0.00 0.00 +0.009 A ATOM 17 C UNK A 1 -3.985 2.243 4.780 0.00 0.00 +0.034 C ATOM 18 C UNK A 1 -5.184 0.307 3.761 0.00 0.00 +0.130 A ATOM 19 O UNK A 1 -6.413 0.750 4.171 0.00 0.00 -0.483 OA ATOM 20 C UNK A 1 -7.372 -0.134 3.521 0.00 0.00 +0.137 C ATOM 21 C UNK A 1 -8.418 -0.528 4.565 0.00 0.00 +0.044 C ATOM 22 C UNK A 1 -8.037 0.655 2.386 0.00 0.00 +0.044 C ATOM 23 C UNK A 1 -6.621 -1.376 2.987 0.00 0.00 +0.069 C ATOM 24 C UNK A 1 -5.226 -0.886 3.059 0.00 0.00 +0.012 A ATOM 25 C UNK A 1 -4.066 -1.471 2.583 0.00 0.00 -0.003 A ATOM 26 C UNK A 1 -4.134 -2.764 1.843 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C UNK A 1 -3.484 1.593 -1.429 0.00 0.00 +0.049 C BRANCH 27 28 ATOM 28 C UNK A 1 -4.481 1.825 -0.284 0.00 0.00 +0.037 C BRANCH 28 29 ATOM 29 C UNK A 1 -4.770 3.313 -0.051 0.00 0.00 +0.201 C BRANCH 29 32 ATOM 30 C UNK A 0 -6.653 4.534 1.029 0.00 0.00 +0.422 C ATOM 31 O UNK A 0 -6.751 5.424 0.191 0.00 0.00 -0.225 OA ATOM 32 N UNK A 1 -5.747 3.495 0.998 0.00 0.00 -0.159 N ATOM 33 H UNK A 1 -5.768 2.819 1.755 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 O UNK A 0 -7.448 4.438 2.144 0.00 0.00 -0.433 OA BRANCH 34 35 ATOM 35 C UNK A 0 -8.430 5.446 2.307 0.00 0.00 +0.219 C BRANCH 35 40 ATOM 36 C UNK A 0 -4.226 7.747 4.143 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 -4.761 6.779 4.999 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -6.047 6.324 4.755 0.00 0.00 -0.004 A ATOM 39 C UNK A 0 -6.792 6.825 3.664 0.00 0.00 -0.015 A ATOM 40 C UNK A 0 -8.168 6.176 3.618 0.00 0.00 +0.088 C ATOM 41 C UNK A 0 -8.100 5.232 4.811 0.00 0.00 -0.015 A ATOM 42 C UNK A 0 -9.076 4.368 5.280 0.00 0.00 -0.004 A ATOM 43 C UNK A 0 -8.788 3.601 6.410 0.00 0.00 -0.000 A ATOM 44 C UNK A 0 -7.543 3.708 7.054 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -6.563 4.585 6.580 0.00 0.00 -0.000 A ATOM 46 C UNK A 0 -6.268 7.787 2.816 0.00 0.00 -0.004 A ATOM 47 C UNK A 0 -6.849 5.347 5.458 0.00 0.00 -0.004 A ATOM 48 C UNK A 0 -4.973 8.246 3.063 0.00 0.00 -0.000 A ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 49 ATOM 49 C UNK A 1 -3.507 4.137 0.260 0.00 0.00 +0.384 C ATOM 50 O UNK A 1 -3.275 5.068 -0.565 0.00 0.00 -0.244 OA ATOM 51 O UNK A 1 -2.856 3.803 1.289 0.00 0.00 -0.244 OA ENDBRANCH 29 49 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13 ENDMDL MODEL 1566 REMARK Name = DCSD001743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.151 0.117 -1.624 0.00 0.00 +0.220 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -2.588 -0.478 -0.444 0.00 0.00 -0.088 N ATOM 3 H UNK A 1 -2.412 0.097 0.392 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C UNK A 1 -2.256 -1.850 -0.352 0.00 0.00 +0.520 C ATOM 5 N UNK A 1 -2.472 -2.689 -1.447 0.00 0.00 +0.134 N ATOM 6 H UNK A 1 -2.246 -3.679 -1.419 0.00 0.00 +0.000 HD ATOM 7 H UNK A 1 -2.867 -2.327 -2.312 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 N UNK A 1 -1.707 -2.412 0.807 0.00 0.00 +0.071 N ATOM 9 H UNK A 1 -1.487 -3.406 0.818 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 S UNK A 1 -1.357 -1.531 2.230 0.00 0.00 +0.156 S ATOM 11 O UNK A 1 -0.904 -2.515 3.194 0.00 0.00 -0.132 OA ATOM 12 O UNK A 1 -0.512 -0.433 1.806 0.00 0.00 -0.132 OA BRANCH 10 13 ATOM 13 C UNK A 1 -2.852 -0.821 2.822 0.00 0.00 +0.135 A ATOM 14 C UNK A 1 -2.817 0.388 3.536 0.00 0.00 -0.003 A ATOM 15 C UNK A 1 -1.511 1.074 3.792 0.00 0.00 +0.032 C ATOM 16 C UNK A 1 -3.994 0.962 4.017 0.00 0.00 +0.009 A ATOM 17 C UNK A 1 -3.985 2.243 4.780 0.00 0.00 +0.034 C ATOM 18 C UNK A 1 -5.184 0.307 3.761 0.00 0.00 +0.130 A ATOM 19 O UNK A 1 -6.413 0.750 4.171 0.00 0.00 -0.483 OA ATOM 20 C UNK A 1 -7.372 -0.134 3.521 0.00 0.00 +0.137 C ATOM 21 C UNK A 1 -8.418 -0.528 4.565 0.00 0.00 +0.044 C ATOM 22 C UNK A 1 -8.037 0.655 2.386 0.00 0.00 +0.044 C ATOM 23 C UNK A 1 -6.621 -1.376 2.987 0.00 0.00 +0.069 C ATOM 24 C UNK A 1 -5.226 -0.886 3.059 0.00 0.00 +0.012 A ATOM 25 C UNK A 1 -4.066 -1.471 2.583 0.00 0.00 -0.003 A ATOM 26 C UNK A 1 -4.134 -2.764 1.843 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C UNK A 1 -3.484 1.593 -1.429 0.00 0.00 +0.049 C BRANCH 27 28 ATOM 28 C UNK A 1 -4.481 1.825 -0.284 0.00 0.00 +0.037 C BRANCH 28 29 ATOM 29 C UNK A 1 -4.770 3.313 -0.051 0.00 0.00 +0.201 C BRANCH 29 32 ATOM 30 C UNK A 0 -6.653 4.534 1.029 0.00 0.00 +0.422 C ATOM 31 O UNK A 0 -6.751 5.424 0.191 0.00 0.00 -0.225 OA ATOM 32 N UNK A 1 -5.747 3.495 0.998 0.00 0.00 -0.159 N ATOM 33 H UNK A 1 -5.768 2.819 1.755 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 O UNK A 0 -7.448 4.438 2.144 0.00 0.00 -0.433 OA BRANCH 34 35 ATOM 35 C UNK A 0 -8.430 5.446 2.307 0.00 0.00 +0.219 C BRANCH 35 40 ATOM 36 C UNK A 0 -4.226 7.747 4.143 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 -4.761 6.779 4.999 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -6.047 6.324 4.755 0.00 0.00 -0.004 A ATOM 39 C UNK A 0 -6.792 6.825 3.664 0.00 0.00 -0.015 A ATOM 40 C UNK A 0 -8.168 6.176 3.618 0.00 0.00 +0.088 C ATOM 41 C UNK A 0 -8.100 5.232 4.811 0.00 0.00 -0.015 A ATOM 42 C UNK A 0 -9.076 4.368 5.280 0.00 0.00 -0.004 A ATOM 43 C UNK A 0 -8.788 3.601 6.410 0.00 0.00 -0.000 A ATOM 44 C UNK A 0 -7.543 3.708 7.054 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -6.563 4.585 6.580 0.00 0.00 -0.000 A ATOM 46 C UNK A 0 -6.268 7.787 2.816 0.00 0.00 -0.004 A ATOM 47 C UNK A 0 -6.849 5.347 5.458 0.00 0.00 -0.004 A ATOM 48 C UNK A 0 -4.973 8.246 3.063 0.00 0.00 -0.000 A ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 49 ATOM 49 C UNK A 1 -3.507 4.137 0.260 0.00 0.00 +0.384 C ATOM 50 O UNK A 1 -3.275 5.068 -0.565 0.00 0.00 -0.244 OA ATOM 51 O UNK A 1 -2.856 3.803 1.289 0.00 0.00 -0.244 OA ENDBRANCH 29 49 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13 ENDMDL MODEL 1567 REMARK Name = DCSD001744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA ATOM 4 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 5 H ARG A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 -5.180 7.410 -2.475 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -5.560 6.959 -1.211 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -4.790 6.001 -0.552 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 -3.639 5.494 -1.157 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 -3.260 5.945 -2.421 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -4.030 6.903 -3.080 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 15 OXT ARG A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 17 18 ATOM 18 CG ARG A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 18 19 ATOM 19 CD ARG A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 19 20 ATOM 20 NE ARG A 1 1.167 -1.911 -1.724 0.00 0.00 -0.086 N ATOM 21 HE ARG A 1 1.203 -1.035 -1.182 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 CZ ARG A 1 2.290 -2.184 -2.531 0.00 0.00 +0.535 C ATOM 23 NH2 ARG A 1 2.332 -3.344 -3.297 0.00 0.00 +0.135 N ATOM 24 HH21 ARG A 1 1.562 -4.009 -3.289 0.00 0.00 +0.000 HD ATOM 25 HH22 ARG A 1 3.134 -3.558 -3.886 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 NH1 ARG A 1 3.367 -1.304 -2.574 0.00 0.00 +0.135 N ATOM 27 HH11 ARG A 1 4.185 -1.483 -3.150 0.00 0.00 +0.000 HD ATOM 28 HH12 ARG A 1 3.363 -0.447 -2.026 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 11 ENDMDL MODEL 1568 REMARK Name = DCSD001745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.080 4.388 1.515 0.00 0.00 +0.049 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.034 C BRANCH 2 3 ATOM 3 C LIG 1 3.775 2.306 0.049 0.00 0.00 +0.190 C BRANCH 3 4 ATOM 4 N LIG 1 3.071 3.078 -0.974 0.00 0.00 -0.121 NA ATOM 5 H LIG 1 3.401 3.021 -1.912 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 2.182 3.461 -0.740 0.00 0.00 +0.000 HD ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 C LIG 1 5.245 2.271 -0.335 0.00 0.00 +0.335 C ATOM 8 O LIG 1 5.740 2.844 -1.297 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 5.927 1.505 0.570 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 7.335 1.387 0.342 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 3.826 4.977 2.903 0.00 0.00 +0.221 C BRANCH 11 12 ATOM 12 N LIG 1 4.252 6.371 2.947 0.00 0.00 -0.086 N ATOM 13 H LIG 1 4.650 6.806 2.114 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 4.134 7.156 4.098 0.00 0.00 +0.535 C ATOM 15 N LIG 1 3.593 6.597 5.251 0.00 0.00 +0.135 N ATOM 16 H LIG 1 3.281 5.629 5.271 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 3.495 7.142 6.104 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 N LIG 1 4.548 8.484 4.117 0.00 0.00 +0.135 N ATOM 19 H LIG 1 4.467 9.060 4.950 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 4.948 8.918 3.289 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 1569 REMARK Name = DCSD001746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.222 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.136 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.463 4.883 -6.406 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -3.251 5.572 -6.432 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -3.238 6.964 -6.353 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -4.438 7.668 -6.248 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.650 6.979 -6.221 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.663 5.587 -6.300 0.00 0.00 -0.001 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.301 C BRANCH 15 16 ATOM 16 C LIG 1 -2.046 2.051 -3.358 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -1.045 2.175 -4.049 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.597 3.019 -2.566 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.916 4.278 -2.568 0.00 0.00 +0.244 C BRANCH 19 23 ATOM 20 C LIG 1 -3.980 6.990 0.038 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.960 6.181 0.539 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -2.289 5.300 -0.309 0.00 0.00 -0.140 A ATOM 23 C LIG 1 -2.638 5.227 -1.657 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -3.658 6.036 -2.158 0.00 0.00 -0.140 A ATOM 25 C LIG 1 -4.329 6.918 -1.311 0.00 0.00 -0.043 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 10 ENDMDL MODEL 1570 REMARK Name = DCSD001747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 4 N ASN A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.158 N ATOM 5 H ASN A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA ASN A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.210 C BRANCH 6 7 ATOM 7 C ASN A 1 -5.455 -6.530 -2.061 0.00 0.00 +0.385 C ATOM 8 OXT ASN A 1 -6.120 -7.562 -1.751 0.00 0.00 -0.244 OA ATOM 9 O ASN A 1 -5.846 -5.337 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB ASN A 1 -3.458 -6.394 -3.703 0.00 0.00 +0.122 C BRANCH 10 11 ATOM 11 CG ASN A 1 -4.154 -7.141 -4.827 0.00 0.00 +0.263 C ATOM 12 OD1 ASN A 1 -5.009 -8.005 -4.652 0.00 0.00 -0.272 OA ATOM 13 ND2 ASN A 1 -3.706 -6.750 -6.071 0.00 0.00 -0.088 N ATOM 14 HD21 ASN A 1 -4.068 -7.153 -6.930 0.00 0.00 +0.000 HD ATOM 15 HD22 ASN A 1 -2.989 -6.039 -6.167 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1571 REMARK Name = DCSD001748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 4 N ASN A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.158 N ATOM 5 H ASN A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA ASN A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.210 C BRANCH 6 7 ATOM 7 C ASN A 1 -5.455 -6.530 -2.061 0.00 0.00 +0.385 C ATOM 8 OXT ASN A 1 -6.120 -7.562 -1.751 0.00 0.00 -0.244 OA ATOM 9 O ASN A 1 -5.846 -5.337 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB ASN A 1 -3.458 -6.394 -3.703 0.00 0.00 +0.122 C BRANCH 10 11 ATOM 11 CG ASN A 1 -4.154 -7.141 -4.827 0.00 0.00 +0.263 C ATOM 12 OD1 ASN A 1 -5.009 -8.005 -4.652 0.00 0.00 -0.272 OA ATOM 13 ND2 ASN A 1 -3.706 -6.750 -6.071 0.00 0.00 -0.088 N ATOM 14 HD21 ASN A 1 -4.068 -7.153 -6.930 0.00 0.00 +0.000 HD ATOM 15 HD22 ASN A 1 -2.989 -6.039 -6.167 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1572 REMARK Name = DCSD001749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.029 -6.960 0.005 0.00 0.00 +0.120 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -8.273 -7.558 -0.625 0.00 0.00 -0.196 N ATOM 3 H UNK A 1 -7.866 -8.482 -0.741 0.00 0.00 +0.000 HD ATOM 4 C UNK A 1 -7.463 -6.506 -0.225 0.00 0.00 +0.244 C ATOM 5 O UNK A 1 -7.836 -5.348 -0.059 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C UNK A 1 -9.684 -7.412 -0.900 0.00 0.00 +0.135 C BRANCH 6 10 ATOM 7 C UNK A 1 -10.281 -4.548 -4.120 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 -9.105 -5.296 -4.061 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 -8.915 -6.215 -3.028 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 -9.899 -6.385 -2.055 0.00 0.00 +0.003 A ATOM 11 C UNK A 1 -11.074 -5.636 -2.114 0.00 0.00 -0.002 A ATOM 12 C UNK A 1 -11.265 -4.718 -3.146 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C UNK A 1 -10.286 -6.957 0.467 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -10.743 -7.908 1.379 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -11.280 -7.502 2.600 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -11.361 -6.144 2.909 0.00 0.00 +0.000 A ATOM 17 C UNK A 1 -10.903 -5.193 1.997 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -10.366 -5.599 0.776 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C UNK A 1 -10.268 -8.762 -1.424 0.00 0.00 +0.003 A ATOM 20 C UNK A 1 -11.609 -9.075 -1.200 0.00 0.00 -0.002 A ATOM 21 C UNK A 1 -12.131 -10.281 -1.668 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -11.312 -11.174 -2.360 0.00 0.00 +0.000 A ATOM 23 C UNK A 1 -9.972 -10.861 -2.584 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -9.450 -9.655 -2.116 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C UNK A 1 -5.018 -6.265 -0.908 0.00 0.00 +0.210 C BRANCH 25 26 ATOM 26 N UNK A 1 -5.274 -6.629 -2.283 0.00 0.00 -0.158 N ATOM 27 H UNK A 1 -5.880 -6.027 -2.832 0.00 0.00 +0.000 HD ATOM 28 C UNK A 0 -4.743 -7.747 -2.890 0.00 0.00 +0.422 C ATOM 29 O UNK A 0 -3.999 -8.566 -2.360 0.00 0.00 -0.225 OA BRANCH 28 30 ATOM 30 O UNK A 0 -5.166 -7.826 -4.195 0.00 0.00 -0.433 OA BRANCH 30 31 ATOM 31 C UNK A 0 -4.696 -8.932 -4.944 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C UNK A 0 -5.268 -8.844 -6.353 0.00 0.00 +0.088 C ATOM 33 C UNK A 0 -6.787 -8.738 -6.364 0.00 0.00 -0.015 A ATOM 34 C UNK A 0 -7.193 -7.554 -7.020 0.00 0.00 -0.004 A ATOM 35 C UNK A 0 -6.016 -6.833 -7.454 0.00 0.00 -0.004 A ATOM 36 C UNK A 0 -5.894 -5.631 -8.131 0.00 0.00 -0.000 A ATOM 37 C UNK A 0 -4.610 -5.164 -8.428 0.00 0.00 +0.000 A ATOM 38 C UNK A 0 -3.471 -5.895 -8.051 0.00 0.00 -0.000 A ATOM 39 C UNK A 0 -3.594 -7.106 -7.368 0.00 0.00 -0.004 A ATOM 40 C UNK A 0 -8.538 -7.250 -7.158 0.00 0.00 -0.000 A ATOM 41 C UNK A 0 -9.477 -8.145 -6.636 0.00 0.00 +0.000 A ATOM 42 C UNK A 0 -9.069 -9.323 -5.989 0.00 0.00 -0.000 A ATOM 43 C UNK A 0 -7.714 -9.630 -5.850 0.00 0.00 -0.004 A ATOM 44 C UNK A 0 -4.868 -7.563 -7.071 0.00 0.00 -0.015 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 45 ATOM 45 C UNK A 1 -4.975 -4.731 -0.780 0.00 0.00 +0.385 C ATOM 46 O UNK A 1 -4.677 -4.126 -1.851 0.00 0.00 -0.244 OA ATOM 47 O UNK A 1 -5.243 -4.253 0.357 0.00 0.00 -0.244 OA ENDBRANCH 25 45 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 1573 REMARK Name = DCSD001750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.980 0.850 -5.970 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.782 2.678 -5.258 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.808 3.209 -6.587 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -3.071 4.531 -6.604 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -2.174 2.087 -2.891 0.00 0.00 +0.319 C ATOM 12 O LIG 1 -2.717 3.090 -2.449 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.842 1.957 -3.171 0.00 0.00 -0.448 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.042 3.115 -2.911 0.00 0.00 +0.209 C ATOM 15 C LIG 1 1.397 2.810 -3.269 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 1574 REMARK Name = DCSD001751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.503 -2.008 1.732 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -1.222 -2.360 0.807 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.558 -1.152 1.641 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 0.824 -0.639 0.331 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 4.214 1.984 0.519 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.397 0.624 0.272 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.295 -0.229 0.211 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.010 0.279 0.397 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.826 1.640 0.644 0.00 0.00 -0.001 A ATOM 10 C LIG 1 2.928 2.492 0.705 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -0.635 -2.473 3.167 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 CA LIG 1 -2.066 -2.876 3.531 0.00 0.00 +0.205 C BRANCH 12 13 ATOM 13 N LIG 1 -2.083 -3.436 4.866 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 -2.951 -3.457 5.368 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 -1.291 -3.967 5.176 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 -3.108 -1.745 3.428 0.00 0.00 +0.382 C ATOM 17 OXT LIG 1 -4.063 -1.986 2.634 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 -2.900 -0.722 4.138 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1575 REMARK Name = DCSD001752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C LIG 1 -6.092 -6.955 0.159 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.572 -8.093 -0.029 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.311 -6.636 0.232 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.519 -4.674 1.246 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 -5.850 -5.146 2.646 0.00 0.00 +0.319 C ATOM 26 O LIG 1 -6.941 -5.561 3.011 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.740 -5.013 3.431 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.903 -5.404 4.798 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -5.985 -4.529 5.429 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.563 -5.191 5.500 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -5.302 -6.879 4.838 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 1576 REMARK Name = DCSD001753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.208 C BRANCH 20 21 ATOM 21 C LIG 1 -5.696 -8.415 -0.053 0.00 0.00 +0.338 C ATOM 22 O LIG 1 -6.123 -7.422 0.526 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.456 -9.298 -0.761 0.00 0.00 -0.443 OA ATOM 24 C LIG 1 -7.857 -9.012 -0.811 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -4.015 -10.199 0.554 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 C LIG 1 -4.399 -10.449 2.021 0.00 0.00 +0.367 C ATOM 27 O LIG 1 -4.816 -9.456 2.676 0.00 0.00 -0.246 OA ATOM 28 O LIG 1 -4.244 -11.647 2.396 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1577 REMARK Name = DCSD001754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.911 -1.932 1.484 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.220 -1.763 1.040 0.00 0.00 -0.225 OA ATOM 3 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.158 N ATOM 4 H ASP A 1 -2.941 -1.583 1.451 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.213 -2.727 2.555 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.104 -3.389 3.173 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.538 -5.748 6.458 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -1.454 -6.306 5.182 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.988 -5.539 4.114 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -0.605 -4.214 4.322 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.689 -3.656 5.598 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.155 -4.423 6.665 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 C ASP A 1 -3.349 -0.664 -1.014 0.00 0.00 +0.385 C ATOM 15 OXT ASP A 1 -3.904 -1.795 -0.937 0.00 0.00 -0.244 OA ATOM 16 O ASP A 1 -3.694 0.346 -1.692 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASP A 1 -1.815 0.972 0.301 0.00 0.00 +0.147 C BRANCH 17 18 ATOM 18 CG ASP A 1 -2.836 1.675 1.208 0.00 0.00 +0.367 C ATOM 19 OD2 ASP A 1 -3.876 0.992 1.439 0.00 0.00 -0.246 OA ATOM 20 OD1 ASP A 1 -2.534 2.831 1.612 0.00 0.00 -0.246 OA ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1578 REMARK Name = DCSD001755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.139 0.377 0.024 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -3.215 1.479 -0.052 0.00 0.00 +0.383 C ATOM 3 O UNK 1 -4.016 1.399 -1.025 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -3.191 2.325 0.888 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -2.314 -0.493 1.169 0.00 0.00 -0.120 NA ATOM 6 H UNK 1 -3.241 -0.646 1.519 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -1.549 -1.075 1.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -0.686 0.848 -0.094 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.137 S ATOM 10 C UNK 1 -0.179 0.215 -2.712 0.00 0.00 +0.069 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1579 REMARK Name = DCSD001756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N CYS A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 2 H CYS A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA CYS A 1 -3.082 0.695 5.078 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 C CYS A 1 -3.883 -0.208 6.039 0.00 0.00 +0.385 C ATOM 7 OXT CYS A 1 -3.616 -1.442 5.983 0.00 0.00 -0.244 OA ATOM 8 O CYS A 1 -4.697 0.394 6.796 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB CYS A 1 -2.883 2.145 5.531 0.00 0.00 +0.102 C BRANCH 9 10 ATOM 10 SG CYS A 1 -2.006 2.298 7.122 0.00 0.00 -0.080 S ATOM 11 HG CYS A 1 -2.032 3.636 7.162 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 1580 REMARK Name = DCSD001757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -2.384 -2.296 5.773 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 -2.024 -1.527 1.506 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 -2.865 -0.736 2.289 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 -2.980 -0.983 3.657 0.00 0.00 -0.003 A ATOM 5 C UNK A 1 -2.255 -2.021 4.242 0.00 0.00 -0.006 A ATOM 6 C UNK A 1 -1.414 -2.812 3.459 0.00 0.00 -0.003 A ATOM 7 C UNK A 1 -1.299 -2.565 2.091 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 -2.369 -3.819 6.110 0.00 0.00 -0.006 A ATOM 9 C UNK A 1 -1.859 -4.257 7.332 0.00 0.00 -0.003 A ATOM 10 C UNK A 1 -1.845 -5.619 7.634 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 -2.341 -6.542 6.714 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -2.851 -6.104 5.492 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -2.865 -4.743 5.190 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -1.340 -1.493 6.610 0.00 0.00 -0.006 A ATOM 15 C UNK A 1 -1.646 -1.097 7.912 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 -0.714 -0.379 8.660 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 0.525 -0.056 8.106 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 0.832 -0.452 6.804 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -0.101 -1.170 6.056 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S UNK A 1 -4.005 -1.677 6.273 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C UNK A 1 -5.028 -2.728 5.190 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.441 -2.182 4.963 0.00 0.00 +0.212 C BRANCH 22 23 ATOM 23 N UNK A 1 -7.117 -2.906 3.912 0.00 0.00 -0.158 N ATOM 24 H UNK A 1 -7.725 -3.676 4.175 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -6.984 -2.612 2.571 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -6.290 -1.716 2.100 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -7.746 -3.472 1.829 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -7.705 -3.283 0.414 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -8.216 -1.879 0.095 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -8.608 -4.340 -0.218 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -6.262 -3.458 -0.058 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -7.313 -2.019 6.225 0.00 0.00 +0.385 C ATOM 33 O UNK A 1 -7.671 -0.839 6.498 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -7.597 -3.094 6.829 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 1581 REMARK Name = DCSD001758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 5 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 6 7 ATOM 7 C UNK A 1 -6.125 -6.911 0.077 0.00 0.00 +0.385 C ATOM 8 O UNK A 1 -5.669 -8.070 -0.134 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -7.329 -6.532 0.144 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C UNK A 1 -5.527 -4.629 1.186 0.00 0.00 +0.091 C BRANCH 10 11 ATOM 11 S UNK A 1 -6.071 -5.110 2.858 0.00 0.00 -0.140 S BRANCH 11 12 ATOM 12 C UNK A 1 -6.494 -3.465 3.472 0.00 0.00 +0.039 C ATOM 13 C UNK A 1 -5.240 -2.588 3.430 0.00 0.00 +0.011 C ATOM 14 C UNK A 1 -6.999 -3.602 4.911 0.00 0.00 +0.011 C ATOM 15 C UNK A 1 -7.589 -2.875 2.579 0.00 0.00 +0.011 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 1582 REMARK Name = DCSD001759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -4.925 -4.389 0.533 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -5.721 -3.792 0.335 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.765 -3.797 0.985 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -2.724 -4.383 1.266 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.931 -2.438 1.082 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.812 -1.697 1.537 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -2.861 -0.308 0.911 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -2.950 -0.352 -0.607 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -4.114 0.316 -1.052 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 -4.837 0.810 0.101 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -6.024 1.520 0.184 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 -6.497 1.875 1.450 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 -5.787 1.523 2.610 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -4.591 0.808 2.527 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.400 0.410 -2.404 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -3.509 -0.168 -3.312 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.350 -0.826 -2.867 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.061 -0.921 -1.505 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.128 0.453 1.270 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -6.071 -6.453 1.309 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -6.261 -5.824 2.388 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.612 -7.525 0.909 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.289 -6.134 -1.157 0.00 0.00 +0.092 C BRANCH 24 25 ATOM 25 S UNK A 1 -4.083 -5.329 -2.263 0.00 0.00 -0.127 S BRANCH 25 26 ATOM 26 C UNK A 1 -5.030 -5.442 -3.797 0.00 0.00 +0.095 C BRANCH 26 30 ATOM 27 C UNK A 1 -8.735 -3.260 -3.134 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -7.594 -2.938 -2.398 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -6.407 -3.638 -2.611 0.00 0.00 -0.003 A ATOM 30 C UNK A 1 -6.359 -4.659 -3.559 0.00 0.00 -0.006 A ATOM 31 C UNK A 1 -7.500 -4.981 -4.295 0.00 0.00 -0.003 A ATOM 32 C UNK A 1 -8.687 -4.281 -4.083 0.00 0.00 -0.000 A ENDBRANCH 26 30 BRANCH 26 33 ATOM 33 C UNK A 1 -5.268 -6.961 -4.059 0.00 0.00 -0.006 A ATOM 34 C UNK A 1 -4.385 -7.675 -4.869 0.00 0.00 -0.003 A ATOM 35 C UNK A 1 -4.598 -9.034 -5.104 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -5.694 -9.677 -4.529 0.00 0.00 +0.000 A ATOM 37 C UNK A 1 -6.577 -8.963 -3.720 0.00 0.00 -0.000 A ATOM 38 C UNK A 1 -6.364 -7.605 -3.485 0.00 0.00 -0.003 A ENDBRANCH 26 33 BRANCH 26 39 ATOM 39 C UNK A 1 -4.143 -4.782 -4.899 0.00 0.00 -0.006 A ATOM 40 C UNK A 1 -2.754 -4.899 -4.838 0.00 0.00 -0.003 A ATOM 41 C UNK A 1 -1.960 -4.309 -5.822 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -2.556 -3.602 -6.867 0.00 0.00 +0.000 A ATOM 43 C UNK A 1 -3.944 -3.484 -6.927 0.00 0.00 -0.000 A ATOM 44 C UNK A 1 -4.738 -4.074 -5.943 0.00 0.00 -0.003 A ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1583 REMARK Name = DCSD001760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 1 -2.139 0.377 0.024 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C CYS A 1 -2.574 -0.722 -0.967 0.00 0.00 +0.383 C ATOM 3 OXT CYS A 1 -2.925 -1.821 -0.450 0.00 0.00 -0.244 OA ATOM 4 O CYS A 1 -2.560 -0.388 -2.186 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N CYS A 1 -3.052 1.500 0.045 0.00 0.00 -0.120 NA ATOM 6 H1 CYS A 1 -4.021 1.336 -0.157 0.00 0.00 +0.000 HD ATOM 7 H2 CYS A 1 -2.746 2.362 0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 8 9 ATOM 9 SG CYS A 1 0.535 -0.476 0.186 0.00 0.00 -0.080 S ATOM 10 HG CYS A 1 1.614 0.297 0.006 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1584 REMARK Name = DCSD001761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N GLN A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 5 H GLN A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA GLN A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 6 7 ATOM 7 C GLN A 1 -5.697 -8.361 -0.005 0.00 0.00 +0.384 C ATOM 8 OXT GLN A 1 -6.565 -9.276 -0.075 0.00 0.00 -0.244 OA ATOM 9 O GLN A 1 -5.861 -7.111 0.099 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB GLN A 1 -4.002 -10.202 0.558 0.00 0.00 +0.043 C BRANCH 10 11 ATOM 11 CG GLN A 1 -4.382 -10.273 2.039 0.00 0.00 +0.091 C BRANCH 11 12 ATOM 12 CD GLN A 1 -4.098 -11.636 2.641 0.00 0.00 +0.261 C ATOM 13 OE1 GLN A 1 -3.621 -12.577 2.014 0.00 0.00 -0.272 OA ATOM 14 NE2 GLN A 1 -4.440 -11.700 3.975 0.00 0.00 -0.088 N ATOM 15 HE21 GLN A 1 -4.314 -12.541 4.528 0.00 0.00 +0.000 HD ATOM 16 HE22 GLN A 1 -4.832 -10.876 4.420 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 19 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 20 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 22 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 23 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 24 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 25 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 26 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 28 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1585 REMARK Name = DCSD001762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.271 -4.122 2.248 0.00 0.00 +0.089 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -5.500 -2.477 3.989 0.00 0.00 -0.196 N ATOM 3 H UNK A 1 -5.409 -3.290 4.592 0.00 0.00 +0.000 HD ATOM 4 C UNK A 1 -5.458 -2.659 2.614 0.00 0.00 +0.242 C ATOM 5 O UNK A 1 -5.555 -1.762 1.780 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C UNK A 1 -5.667 -1.177 4.595 0.00 0.00 +0.135 C BRANCH 6 10 ATOM 7 C UNK A 1 -9.432 0.584 3.312 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 -9.299 -0.802 3.381 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 -8.091 -1.367 3.793 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 -7.018 -0.545 4.135 0.00 0.00 +0.003 A ATOM 11 C UNK A 1 -7.151 0.842 4.065 0.00 0.00 -0.002 A ATOM 12 C UNK A 1 -8.359 1.406 3.654 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C UNK A 1 -4.408 -0.382 4.126 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -3.247 -0.396 4.899 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -2.122 0.315 4.481 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -2.158 1.040 3.289 0.00 0.00 +0.000 A ATOM 17 C UNK A 1 -3.320 1.054 2.516 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -4.444 0.343 2.935 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C UNK A 1 -5.777 -1.322 6.145 0.00 0.00 +0.003 A ATOM 20 C UNK A 1 -5.355 -0.282 6.974 0.00 0.00 -0.002 A ATOM 21 C UNK A 1 -5.453 -0.410 8.359 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -5.972 -1.579 8.916 0.00 0.00 +0.000 A ATOM 23 C UNK A 1 -6.394 -2.619 8.088 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -6.296 -2.490 6.702 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C UNK A 1 -5.223 -4.341 0.733 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C UNK A 1 -4.963 -5.796 0.326 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 N UNK A 1 -3.635 -6.206 0.719 0.00 0.00 -0.159 N ATOM 28 H UNK A 1 -3.524 -6.681 1.610 0.00 0.00 +0.000 HD ATOM 29 C UNK A 0 -2.509 -5.989 -0.046 0.00 0.00 +0.422 C ATOM 30 O UNK A 0 -2.482 -5.432 -1.139 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O UNK A 0 -1.398 -6.488 0.589 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C UNK A 0 -0.163 -6.335 -0.087 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C UNK A 0 0.948 -6.221 0.949 0.00 0.00 +0.088 C ATOM 34 C UNK A 0 0.697 -5.112 1.960 0.00 0.00 -0.015 A ATOM 35 C UNK A 0 0.663 -5.639 3.271 0.00 0.00 -0.004 A ATOM 36 C UNK A 0 0.871 -7.069 3.205 0.00 0.00 -0.004 A ATOM 37 C UNK A 0 0.921 -8.020 4.211 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 1.143 -9.353 3.853 0.00 0.00 +0.000 A ATOM 39 C UNK A 0 1.312 -9.720 2.507 0.00 0.00 -0.000 A ATOM 40 C UNK A 0 1.261 -8.762 1.493 0.00 0.00 -0.004 A ATOM 41 C UNK A 0 0.454 -4.808 4.360 0.00 0.00 -0.000 A ATOM 42 C UNK A 0 0.283 -3.440 4.128 0.00 0.00 +0.000 A ATOM 43 C UNK A 0 0.322 -2.919 2.824 0.00 0.00 -0.000 A ATOM 44 C UNK A 0 0.533 -3.756 1.726 0.00 0.00 -0.004 A ATOM 45 C UNK A 0 1.036 -7.443 1.852 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C UNK A 1 -6.049 -6.801 0.759 0.00 0.00 +0.384 C ATOM 47 O UNK A 1 -5.657 -7.987 0.945 0.00 0.00 -0.244 OA ATOM 48 O UNK A 1 -7.207 -6.316 0.909 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12 ENDMDL MODEL 1586 REMARK Name = DCSD001763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 0.806 -2.133 -3.567 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 1.774 -1.391 -3.448 0.00 0.00 -0.273 OA ATOM 4 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.196 N ATOM 5 H GLU A 1 -0.509 -3.551 -2.836 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 0.054 -2.161 -4.857 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C GLU A 1 0.753 -4.576 -0.801 0.00 0.00 +0.384 C ATOM 8 OXT GLU A 1 1.858 -5.174 -0.650 0.00 0.00 -0.244 OA ATOM 9 O GLU A 1 -0.418 -5.007 -0.618 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG GLU A 1 0.949 -2.080 1.057 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 CD GLU A 1 2.455 -1.796 1.060 0.00 0.00 +0.365 C ATOM 13 OE2 GLU A 1 2.831 -0.970 0.179 0.00 0.00 -0.246 OA ATOM 14 OE1 GLU A 1 3.136 -2.397 1.936 0.00 0.00 -0.246 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1587 REMARK Name = DCSD001764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.612 1.922 -4.181 0.00 0.00 +0.422 C ATOM 3 O LIG 1 4.411 2.850 -4.109 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 5 H LIG 1 1.947 0.907 -3.500 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 3.658 0.929 -5.119 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 4.729 1.015 -6.067 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 4.457 -2.291 -8.787 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.801 -1.095 -9.076 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.890 -0.020 -8.191 0.00 0.00 -0.001 A ATOM 11 C LIG 1 4.634 -0.142 -7.018 0.00 0.00 +0.021 A ATOM 12 C LIG 1 5.290 -1.338 -6.729 0.00 0.00 -0.001 A ATOM 13 C LIG 1 5.202 -2.413 -7.614 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.337 C ATOM 15 O LIG 1 1.375 2.363 0.022 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.455 0.502 -1.327 0.00 0.00 -0.455 OA BRANCH 16 17 ATOM 17 C LIG 1 0.920 -0.290 -0.261 0.00 0.00 +0.136 C ATOM 18 C LIG 1 1.885 -0.227 0.923 0.00 0.00 +0.044 C ATOM 19 C LIG 1 0.791 -1.723 -0.773 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.449 0.270 0.121 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.045 C BRANCH 21 22 ATOM 22 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 24 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 10 ENDMDL MODEL 1588 REMARK Name = DCSD001765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.337 C ATOM 2 O LIG 1 -1.103 -0.343 3.599 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.443 OA ATOM 4 C LIG 1 -0.490 -0.059 0.975 0.00 0.00 +0.256 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.218 C BRANCH 5 6 ATOM 6 N LIG 1 0.715 -0.957 5.559 0.00 0.00 -0.119 NA ATOM 7 H LIG 1 1.247 -1.514 6.212 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.001 -0.329 5.898 0.00 0.00 +0.000 HD ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 1589 REMARK Name = DCSD001767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.157 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -5.158 -5.898 -2.572 0.00 0.00 +0.387 C ATOM 22 O LIG 1 -6.283 -6.431 -2.354 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -4.883 -4.735 -2.984 0.00 0.00 -0.244 OA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1590 REMARK Name = DCSD001768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 1 -3.082 0.695 5.078 0.00 0.00 +0.207 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H HIS A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C HIS A 1 -3.800 -0.227 6.081 0.00 0.00 +0.385 C ATOM 12 OXT HIS A 1 -4.896 -0.701 5.661 0.00 0.00 -0.244 OA ATOM 13 O HIS A 1 -3.225 -0.410 7.190 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB HIS A 1 -2.867 2.116 5.611 0.00 0.00 +0.081 C BRANCH 14 17 ATOM 15 CE1 HIS A 1 -1.776 4.393 3.103 0.00 0.00 +0.199 C ATOM 16 ND1 HIS A 1 -1.485 3.468 4.072 0.00 0.00 -0.227 NA ATOM 17 CG HIS A 1 -2.641 3.118 4.525 0.00 0.00 +0.082 C ATOM 18 CD2 HIS A 1 -3.762 3.828 3.843 0.00 0.00 +0.115 C ATOM 19 NE2 HIS A 1 -3.025 4.674 2.888 0.00 0.00 -0.221 NA ENDBRANCH 14 17 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1591 REMARK Name = DCSD001769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.354 1.916 0.371 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.541 1.475 -0.322 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.564 0.545 -0.702 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.230 2.156 -0.588 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.637 3.118 1.262 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.700 3.266 1.857 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.585 3.982 1.311 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 1.769 5.142 2.130 0.00 0.00 +0.209 C ATOM 9 C LIG 1 0.516 5.989 2.074 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 1.750 0.777 1.188 0.00 0.00 +0.078 C BRANCH 10 13 ATOM 11 C LIG 1 -1.522 1.675 2.257 0.00 0.00 +0.199 C ATOM 12 N LIG 1 -0.165 1.708 2.441 0.00 0.00 -0.227 NA ATOM 13 C LIG 1 0.301 1.034 1.444 0.00 0.00 +0.082 C ATOM 14 C LIG 1 -0.775 0.523 0.547 0.00 0.00 +0.115 C ATOM 15 N LIG 1 -1.979 1.036 1.224 0.00 0.00 -0.221 NA ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1592 REMARK Name = DCSD001770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.276 -4.349 -2.793 0.00 0.00 -0.301 N ATOM 2 C LIG 1 -2.562 -4.569 -1.364 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -4.041 -4.300 -1.415 0.00 0.00 +0.080 C ATOM 4 N LIG 1 -4.475 -4.000 -2.602 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -3.361 -4.044 -3.403 0.00 0.00 +0.179 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.933 -4.477 -3.363 0.00 0.00 +0.127 C BRANCH 6 10 ATOM 7 C LIG 1 -0.712 -1.734 -6.730 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.449 -3.091 -6.917 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.520 -3.971 -5.837 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.854 -3.494 -4.569 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.118 -2.137 -4.382 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -1.047 -1.257 -5.463 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.773 -5.962 -3.811 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.898 -6.710 -4.158 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -1.756 -8.038 -4.559 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.488 -8.618 -4.613 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.636 -7.870 -4.266 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.494 -6.542 -3.865 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C LIG 1 0.071 -4.089 -2.237 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.145 -4.855 -1.074 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.044 -4.508 -0.066 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.870 -3.394 -0.221 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.796 -2.628 -1.385 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.897 -2.975 -2.393 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 1 6 BRANCH 3 25 ATOM 25 C LIG 1 -4.902 -4.379 -0.195 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 CA LIG 1 -5.534 -5.762 0.002 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 -4.567 -6.704 0.518 0.00 0.00 -0.159 N ATOM 28 H LIG 1 -3.834 -6.353 1.127 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.583 -8.052 0.230 0.00 0.00 +0.422 C ATOM 30 O LIG 1 -5.400 -8.622 -0.486 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.542 -8.686 0.863 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.435 -10.084 0.655 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C LIG 1 -2.231 -10.601 1.432 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -0.947 -9.861 1.085 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -0.392 -9.268 2.241 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -1.246 -9.561 3.372 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -1.131 -9.203 4.705 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -2.120 -9.633 5.595 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.202 -10.410 5.150 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -3.319 -10.770 3.807 0.00 0.00 -0.004 A ATOM 41 C LIG 1 0.789 -8.547 2.166 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.414 -8.426 0.922 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.862 -9.021 -0.224 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -0.328 -9.748 -0.149 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -2.340 -10.337 2.927 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 -6.778 -5.737 0.909 0.00 0.00 +0.385 C ATOM 47 OXT LIG 1 -7.837 -6.152 0.354 0.00 0.00 -0.244 OA ATOM 48 O LIG 1 -6.607 -5.318 2.087 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 11 ENDMDL MODEL 1593 REMARK Name = DCSD001771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.354 1.916 0.371 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.541 1.475 -0.322 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.564 0.545 -0.702 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.230 2.156 -0.588 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.637 3.118 1.262 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.766 3.572 1.423 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.506 3.609 1.840 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 1.685 4.742 2.697 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.750 0.777 1.188 0.00 0.00 +0.078 C BRANCH 9 12 ATOM 10 C LIG 1 0.465 -1.750 -0.961 0.00 0.00 +0.199 C ATOM 11 N LIG 1 1.507 -1.219 -0.246 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 1.005 -0.163 0.298 0.00 0.00 +0.082 C ATOM 13 C LIG 1 -0.430 0.036 -0.057 0.00 0.00 +0.115 C ATOM 14 N LIG 1 -0.673 -1.127 -0.927 0.00 0.00 -0.221 NA ENDBRANCH 9 12 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1594 REMARK Name = DCSD001772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.317 0.595 4.121 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.778 -0.478 4.968 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 1.221 -1.276 4.545 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.836 -0.326 5.960 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.684 1.490 4.845 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.112 1.234 5.966 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.033 2.577 4.102 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.973 3.470 4.709 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -2.250 4.615 3.758 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -0.255 0.082 2.778 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -1.253 -1.067 2.977 0.00 0.00 +0.002 C BRANCH 10 12 ATOM 12 C LIG 1 0.888 -0.316 1.819 0.00 0.00 +0.002 C ATOM 13 C LIG 1 0.405 -0.771 0.449 0.00 0.00 +0.000 C ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1595 REMARK Name = DCSD001773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -5.038 -8.169 -1.163 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C LIG 1 -6.001 -7.091 -0.655 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 -6.790 -6.467 -1.810 0.00 0.00 +0.012 C BRANCH 23 24 ATOM 24 C LIG 1 -7.741 -5.371 -1.337 0.00 0.00 +0.114 C BRANCH 24 25 ATOM 25 C LIG 1 -8.629 -4.727 -2.407 0.00 0.00 +0.365 C ATOM 26 O LIG 1 -8.444 -5.111 -3.595 0.00 0.00 -0.246 OA ATOM 27 O LIG 1 -9.461 -3.888 -1.956 0.00 0.00 -0.246 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1596 REMARK Name = DCSD001774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LEU A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LEU A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LEU A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LEU A 1 -4.988 -8.158 -1.206 0.00 0.00 +0.384 C ATOM 22 OXT LEU A 1 -4.691 -8.574 -2.361 0.00 0.00 -0.244 OA ATOM 23 O LEU A 1 -5.837 -7.288 -0.859 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB LEU A 1 -5.159 -9.471 0.981 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 CG LEU A 1 -4.455 -10.080 2.211 0.00 0.00 +0.002 C ATOM 26 CD2 LEU A 1 -5.442 -10.674 3.216 0.00 0.00 +0.000 C ATOM 27 CD1 LEU A 1 -3.468 -11.161 1.758 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1597 REMARK Name = DCSD001775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LEU A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LEU A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LEU A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LEU A 1 -4.988 -8.158 -1.206 0.00 0.00 +0.384 C ATOM 22 OXT LEU A 1 -4.691 -8.574 -2.361 0.00 0.00 -0.244 OA ATOM 23 O LEU A 1 -5.837 -7.288 -0.859 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB LEU A 1 -5.159 -9.471 0.981 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 CG LEU A 1 -4.455 -10.080 2.211 0.00 0.00 +0.002 C ATOM 26 CD2 LEU A 1 -5.442 -10.674 3.216 0.00 0.00 +0.000 C ATOM 27 CD1 LEU A 1 -3.468 -11.161 1.758 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1598 REMARK Name = DCSD001776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.020 0.333 -1.165 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C UNK 1 0.940 -0.597 -1.917 0.00 0.00 +0.031 C BRANCH 3 4 ATOM 4 C UNK 1 2.411 -0.326 -1.578 0.00 0.00 +0.194 C BRANCH 4 5 ATOM 5 C UNK 1 2.844 1.121 -1.880 0.00 0.00 +0.382 C ATOM 6 O UNK 1 3.267 1.797 -0.901 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 2.714 1.462 -3.091 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N UNK 1 3.279 -1.256 -2.264 0.00 0.00 -0.121 NA ATOM 9 H UNK 1 4.242 -1.007 -2.402 0.00 0.00 +0.000 HD ATOM 10 H UNK 1 2.965 -2.199 -2.403 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.119 C BRANCH 11 12 ATOM 12 N UNK 1 -2.248 2.348 -1.018 0.00 0.00 -0.169 N ATOM 13 H UNK 1 -1.612 2.837 -0.391 0.00 0.00 +0.000 HD ATOM 14 C UNK 1 -2.855 3.075 -2.026 0.00 0.00 +0.421 C ATOM 15 O UNK 1 -3.641 2.627 -2.854 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O UNK 1 -2.449 4.379 -1.968 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C UNK 1 -3.004 5.250 -2.961 0.00 0.00 +0.138 C ATOM 18 C UNK 1 -2.597 4.737 -4.341 0.00 0.00 +0.044 C ATOM 19 C UNK 1 -2.435 6.646 -2.717 0.00 0.00 +0.044 C ATOM 20 C UNK 1 -4.524 5.255 -2.808 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 1599 REMARK Name = DCSD001777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 3 4 ATOM 4 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 4 7 ATOM 5 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 6 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA ATOM 7 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 8 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD BRANCH 5 9 ATOM 9 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.428 OA BRANCH 9 10 ATOM 10 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.237 C BRANCH 10 14 ATOM 11 C UNK A 1 -0.994 9.228 -1.690 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -0.321 8.361 -2.551 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -0.872 7.119 -2.862 0.00 0.00 -0.001 A ATOM 14 C UNK A 1 -2.098 6.742 -2.312 0.00 0.00 +0.021 A ATOM 15 C UNK A 1 -2.771 7.609 -1.451 0.00 0.00 -0.001 A ATOM 16 C UNK A 1 -2.219 8.851 -1.140 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 4 7 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C BRANCH 17 18 ATOM 18 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 19 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.000 HD ATOM 20 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.422 C ATOM 21 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.428 OA BRANCH 22 23 ATOM 23 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.237 C BRANCH 23 24 ATOM 24 C UNK A 0 4.645 4.538 -3.763 0.00 0.00 +0.021 A ATOM 25 C UNK A 0 5.879 4.919 -3.236 0.00 0.00 -0.001 A ATOM 26 C UNK A 0 6.159 6.269 -3.023 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 5.206 7.238 -3.337 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 3.972 6.857 -3.864 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 3.691 5.507 -4.077 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 31 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 32 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 17 30 ENDBRANCH 1 17 TORSDOF 13 ENDMDL MODEL 1600 REMARK Name = DCSD001778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.096 -5.802 1.840 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.419 -4.817 2.497 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.437 -7.164 0.330 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.947 -6.524 2.053 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.108 -6.077 3.103 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 1.741 -5.069 -1.045 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 1.681 -6.427 -0.716 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 1.210 -6.779 0.538 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.797 -5.787 1.457 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.334 -6.428 2.757 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.521 -7.907 2.452 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.266 -8.993 3.274 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.528 -10.271 2.776 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 1.039 -10.447 1.480 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 1.300 -9.348 0.656 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.860 -4.441 1.137 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 1.040 -8.080 1.149 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 1.335 -4.086 -0.128 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -4.100 -6.079 -1.839 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.374 -6.034 -1.634 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.356 -7.940 0.902 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.504 -8.523 1.734 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.677 -10.023 1.520 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 N UNK A 1 -6.511 -10.773 1.900 0.00 0.00 -0.169 N ATOM 29 H UNK A 1 -6.447 -11.104 2.862 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -5.470 -11.072 1.040 0.00 0.00 +0.421 C ATOM 31 O UNK A 1 -5.405 -10.744 -0.141 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 1 -4.514 -11.793 1.698 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C UNK A 1 -3.373 -12.173 0.920 0.00 0.00 +0.138 C ATOM 34 C UNK A 1 -3.844 -13.047 -0.241 0.00 0.00 +0.044 C ATOM 35 C UNK A 1 -2.433 -12.955 1.835 0.00 0.00 +0.044 C ATOM 36 C UNK A 1 -2.691 -10.905 0.406 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 1601 REMARK Name = DCSD001779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.455 -6.531 -2.070 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.123 -7.564 -1.772 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.844 -5.336 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.498 -6.405 -3.723 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -4.250 -7.159 -4.813 0.00 0.00 +0.002 C ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1602 REMARK Name = DCSD001781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -3.557 -6.393 -3.731 0.00 0.00 +0.035 C BRANCH 21 22 ATOM 22 C LIG 1 -3.740 -4.905 -4.026 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 C LIG 1 -3.394 -4.446 -5.446 0.00 0.00 +0.365 C ATOM 24 O LIG 1 -3.068 -5.351 -6.263 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 -3.464 -3.195 -5.621 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 1603 REMARK Name = DCSD001782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASN A 1 1.135 -1.787 -0.510 0.00 0.00 +0.210 C ENDROOT BRANCH 1 2 ATOM 2 N ASN A 1 0.087 -2.484 -1.225 0.00 0.00 -0.158 N ATOM 3 H ASN A 1 -0.330 -3.299 -0.789 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.375 -2.101 -2.465 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 0.027 -1.143 -3.117 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -1.360 -2.957 -2.871 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -1.938 -2.680 -4.152 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -2.570 -1.289 -4.111 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.001 -3.745 -4.417 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.836 -2.747 -5.208 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C ASN A 1 0.855 -1.843 1.005 0.00 0.00 +0.385 C ATOM 12 OXT ASN A 1 0.613 -0.718 1.532 0.00 0.00 -0.244 OA ATOM 13 O ASN A 1 0.892 -2.984 1.542 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB ASN A 1 2.496 -2.338 -0.935 0.00 0.00 +0.122 C BRANCH 14 15 ATOM 15 CG ASN A 1 3.666 -1.590 -0.320 0.00 0.00 +0.263 C ATOM 16 OD1 ASN A 1 3.546 -0.618 0.419 0.00 0.00 -0.272 OA ATOM 17 ND2 ASN A 1 4.882 -2.119 -0.696 0.00 0.00 -0.088 N ATOM 18 HD21 ASN A 1 5.764 -1.735 -0.374 0.00 0.00 +0.000 HD ATOM 19 HD22 ASN A 1 4.933 -2.919 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1604 REMARK Name = DCSD001783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.375 -2.101 -2.465 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.027 -1.143 -3.117 0.00 0.00 -0.225 OA ATOM 3 N ASN A 1 0.087 -2.484 -1.225 0.00 0.00 -0.158 N ATOM 4 H ASN A 1 -0.330 -3.299 -0.789 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.360 -2.957 -2.871 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.938 -2.680 -4.152 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -4.961 -5.609 -4.985 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -5.298 -4.427 -4.324 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -4.315 -3.475 -4.053 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -2.995 -3.705 -4.444 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -2.659 -4.886 -5.105 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -3.642 -5.838 -5.375 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASN A 1 1.135 -1.787 -0.510 0.00 0.00 +0.210 C BRANCH 13 14 ATOM 14 C ASN A 1 0.855 -1.843 1.005 0.00 0.00 +0.385 C ATOM 15 OXT ASN A 1 0.613 -0.718 1.532 0.00 0.00 -0.244 OA ATOM 16 O ASN A 1 0.892 -2.984 1.542 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASN A 1 2.496 -2.338 -0.935 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 CG ASN A 1 3.666 -1.590 -0.320 0.00 0.00 +0.263 C ATOM 19 OD1 ASN A 1 3.546 -0.618 0.419 0.00 0.00 -0.272 OA ATOM 20 ND2 ASN A 1 4.882 -2.119 -0.696 0.00 0.00 -0.088 N ATOM 21 HD21 ASN A 1 5.764 -1.735 -0.374 0.00 0.00 +0.000 HD ATOM 22 HD22 ASN A 1 4.933 -2.919 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1605 REMARK Name = DCSD001787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.276 -2.216 3.260 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -4.098 -2.666 2.410 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -3.343 -1.165 3.957 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -2.018 -3.631 4.807 0.00 0.00 -0.120 NA ATOM 6 H1 LIG 1 -2.895 -3.834 5.250 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.154 -3.975 5.183 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 C LIG 1 -0.561 -1.929 1.751 0.00 0.00 +0.319 C ATOM 10 O LIG 1 -1.120 -2.436 0.789 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 0.296 -0.865 1.710 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 0.539 -0.320 0.409 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1606 REMARK Name = DCSD001788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.208 C BRANCH 5 6 ATOM 6 C LIG 1 -5.557 -4.637 1.165 0.00 0.00 +0.338 C ATOM 7 O LIG 1 -6.554 -3.983 0.877 0.00 0.00 -0.248 OA BRANCH 6 8 ATOM 8 O LIG 1 -4.751 -4.407 2.239 0.00 0.00 -0.442 OA BRANCH 8 9 ATOM 9 C LIG 1 -5.127 -3.309 3.076 0.00 0.00 +0.235 C BRANCH 9 13 ATOM 10 C LIG 1 -2.317 -2.977 6.300 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.094 -2.289 5.107 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.008 -2.397 4.059 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -4.145 -3.193 4.204 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -4.367 -3.881 5.396 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -3.453 -3.773 6.445 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -6.133 -6.903 0.212 0.00 0.00 +0.147 C BRANCH 16 17 ATOM 17 C LIG 1 -6.599 -7.625 1.486 0.00 0.00 +0.367 C ATOM 18 O LIG 1 -6.022 -7.308 2.562 0.00 0.00 -0.246 OA ATOM 19 O LIG 1 -7.523 -8.467 1.291 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 1607 REMARK Name = DCSD001789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.211 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.175 N ATOM 3 H ASP A 1 -2.638 -1.137 1.798 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.291 -2.512 1.034 0.00 0.00 +0.359 C ATOM 5 O UNK A 0 -0.552 -2.905 0.132 0.00 0.00 -0.247 OA ATOM 6 N UNK A 0 -1.443 -3.193 2.228 0.00 0.00 -0.068 N ATOM 7 H UNK A 0 -0.942 -4.056 2.408 0.00 0.00 +0.000 HD ATOM 8 H UNK A 0 -2.059 -2.854 2.960 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C ASP A 1 -3.496 0.128 -0.384 0.00 0.00 +0.385 C ATOM 10 OXT ASP A 1 -4.466 -0.539 0.071 0.00 0.00 -0.244 OA ATOM 11 O ASP A 1 -3.510 1.236 -0.993 0.00 0.00 -0.244 OA ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 CB ASP A 1 -0.951 0.547 -0.057 0.00 0.00 +0.147 C BRANCH 12 13 ATOM 13 CG ASP A 1 -0.962 1.578 1.081 0.00 0.00 +0.367 C ATOM 14 OD2 ASP A 1 -1.993 1.527 1.812 0.00 0.00 -0.246 OA ATOM 15 OD1 ASP A 1 0.035 2.346 1.161 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 1608 REMARK Name = DCSD001790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -0.671 -1.496 1.358 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.206 NA ATOM 3 H ASP A 1 -2.611 -2.102 1.438 0.00 0.00 +0.000 HD ATOM 4 C ACE A 0 -2.244 -1.449 -0.454 0.00 0.00 +0.108 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASP A 1 0.210 -0.406 0.718 0.00 0.00 +0.381 C ATOM 6 OXT ASP A 1 1.051 -0.803 -0.138 0.00 0.00 -0.244 OA ATOM 7 O ASP A 1 -0.030 0.773 1.108 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASP A 1 -0.526 -1.663 2.870 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 CG ASP A 1 0.865 -1.962 3.450 0.00 0.00 +0.367 C ATOM 10 OD2 ASP A 1 1.069 -1.447 4.588 0.00 0.00 -0.246 OA ATOM 11 OD1 ASP A 1 1.633 -2.671 2.745 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1609 REMARK Name = DCSD001791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.023 4.288 1.309 0.00 0.00 -0.080 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.162 3.472 2.476 0.00 0.00 +0.099 C BRANCH 2 3 ATOM 3 C LIG 1 3.558 4.099 2.506 0.00 0.00 +0.202 C BRANCH 3 4 ATOM 4 N LIG 1 3.534 5.441 3.035 0.00 0.00 -0.120 NA ATOM 5 H LIG 1 2.883 5.663 3.769 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 4.290 6.066 2.814 0.00 0.00 +0.000 HD ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 C LIG 1 4.244 4.024 1.146 0.00 0.00 +0.336 C ATOM 8 O LIG 1 4.624 5.020 0.539 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 4.367 2.741 0.705 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 4.995 2.579 -0.571 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 S LIG 1 -0.685 3.178 1.567 0.00 0.00 -0.080 S BRANCH 11 12 ATOM 12 C LIG 1 -0.469 1.875 0.331 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -1.624 0.871 0.295 0.00 0.00 +0.202 C BRANCH 13 14 ATOM 14 N LIG 1 -2.852 1.479 -0.156 0.00 0.00 -0.120 NA ATOM 15 H LIG 1 -2.810 2.200 -0.855 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.726 1.042 0.078 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -1.789 0.146 1.626 0.00 0.00 +0.336 C ATOM 18 O LIG 1 -2.827 0.184 2.277 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.658 -0.524 1.987 0.00 0.00 -0.443 OA ATOM 20 C LIG 1 -0.724 -1.227 3.232 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 11 ENDMDL MODEL 1610 REMARK Name = DCSD001792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -2.384 -2.296 5.773 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 -2.024 -1.527 1.506 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 -2.865 -0.736 2.289 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 -2.980 -0.983 3.657 0.00 0.00 -0.003 A ATOM 5 C UNK A 1 -2.255 -2.021 4.242 0.00 0.00 -0.006 A ATOM 6 C UNK A 1 -1.414 -2.812 3.459 0.00 0.00 -0.003 A ATOM 7 C UNK A 1 -1.299 -2.565 2.091 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 -2.369 -3.819 6.110 0.00 0.00 -0.006 A ATOM 9 C UNK A 1 -1.859 -4.257 7.332 0.00 0.00 -0.003 A ATOM 10 C UNK A 1 -1.845 -5.619 7.634 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 -2.341 -6.542 6.714 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -2.851 -6.104 5.492 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -2.865 -4.743 5.190 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -1.340 -1.493 6.610 0.00 0.00 -0.006 A ATOM 15 C UNK A 1 -1.646 -1.097 7.912 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 -0.714 -0.379 8.660 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 0.525 -0.056 8.106 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 0.832 -0.452 6.804 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -0.101 -1.170 6.056 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S UNK A 1 -4.005 -1.677 6.273 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C UNK A 1 -5.028 -2.728 5.190 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.441 -2.182 4.963 0.00 0.00 +0.212 C BRANCH 22 23 ATOM 23 N UNK A 1 -7.117 -2.906 3.912 0.00 0.00 -0.158 N ATOM 24 H UNK A 1 -7.725 -3.676 4.175 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -6.984 -2.612 2.571 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -6.290 -1.716 2.100 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -7.746 -3.472 1.829 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -7.705 -3.283 0.414 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -8.216 -1.879 0.095 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -8.608 -4.340 -0.218 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -6.262 -3.458 -0.058 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -7.313 -2.019 6.225 0.00 0.00 +0.385 C ATOM 33 O UNK A 1 -7.671 -0.839 6.498 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -7.597 -3.094 6.829 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 1611 REMARK Name = DCSD001793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.209 C ATOM 9 C LIG 1 6.260 -4.778 -3.275 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 10 11 ATOM 11 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 13 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.449 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -0.084 0.371 0.241 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 1612 REMARK Name = DCSD001794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.334 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.136 C ATOM 9 C LIG 1 7.533 -3.081 -4.572 0.00 0.00 +0.044 C ATOM 10 C LIG 1 6.221 -4.792 -3.284 0.00 0.00 +0.044 C ATOM 11 C LIG 1 6.346 -2.426 -2.451 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 13 14 ATOM 14 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 15 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.456 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.136 C ATOM 18 C LIG 1 -1.394 -0.268 -1.773 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.045 0.387 0.242 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.192 -2.028 -0.435 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 1613 REMARK Name = DCSD001795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 12 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.444 OA ATOM 14 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1614 REMARK Name = DCSD001796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.331 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.181 -2.625 -6.453 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.759 -2.478 -7.263 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.065 -3.547 -6.068 0.00 0.00 +0.136 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 3.578 -0.242 -6.538 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.150 -0.290 -7.686 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 3.945 0.895 -5.883 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 3.806 2.111 -6.624 0.00 0.00 +0.244 C BRANCH 8 9 ATOM 9 C LIG 1 4.248 3.261 -5.767 0.00 0.00 +0.021 A ATOM 10 C LIG 1 5.582 3.670 -5.785 0.00 0.00 -0.140 A ATOM 11 C LIG 1 5.994 4.738 -4.988 0.00 0.00 -0.003 A ATOM 12 C LIG 1 5.073 5.397 -4.173 0.00 0.00 -0.003 A ATOM 13 C LIG 1 3.740 4.987 -4.156 0.00 0.00 -0.043 A ATOM 14 C LIG 1 3.328 3.919 -4.952 0.00 0.00 -0.140 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.083 C BRANCH 15 16 ATOM 16 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 3.493 -1.091 -2.628 0.00 0.00 +0.317 C ATOM 18 O LIG 1 3.780 -2.142 -2.071 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 4.144 0.101 -2.474 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 5.256 0.084 -1.573 0.00 0.00 +0.235 C BRANCH 20 24 ATOM 21 C LIG 1 6.978 4.010 -1.403 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.962 3.655 -0.516 0.00 0.00 -0.000 A ATOM 23 C LIG 1 5.402 2.378 -0.572 0.00 0.00 -0.001 A ATOM 24 C LIG 1 5.859 1.457 -1.514 0.00 0.00 +0.021 A ATOM 25 C LIG 1 6.875 1.812 -2.401 0.00 0.00 -0.001 A ATOM 26 C LIG 1 7.435 3.088 -2.346 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 11 ENDMDL MODEL 1615 REMARK Name = DCSD001797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C LIG 1 -6.097 -6.948 0.160 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.497 -7.180 -1.014 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.425 -7.515 1.243 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.566 -4.683 1.238 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 C LIG 1 -6.828 -4.001 0.702 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 -6.613 -3.418 -0.676 0.00 0.00 +0.317 C ATOM 27 O LIG 1 -7.229 -3.740 -1.683 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.628 -2.474 -0.608 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.311 -1.823 -1.843 0.00 0.00 +0.136 C ATOM 30 C LIG 1 -4.832 -2.877 -2.840 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.205 -0.810 -1.558 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -6.566 -1.118 -2.356 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 1616 REMARK Name = DCSD001798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.435 0.072 3.342 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.352 0.893 3.802 0.00 0.00 -0.225 OA ATOM 3 N GLN A 1 -0.103 -1.007 2.551 0.00 0.00 -0.159 N ATOM 4 H GLN A 1 -0.851 -1.615 2.232 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.786 0.096 3.544 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -2.278 1.170 4.354 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -6.540 0.825 4.699 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -5.712 0.199 5.630 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -4.326 0.311 5.518 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -3.769 1.050 4.474 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -4.597 1.676 3.543 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -5.983 1.564 3.656 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.202 C BRANCH 13 14 ATOM 14 C GLN A 1 1.249 -1.928 0.734 0.00 0.00 +0.384 C ATOM 15 OXT GLN A 1 1.825 -1.258 -0.166 0.00 0.00 -0.244 OA ATOM 16 O GLN A 1 0.667 -3.049 0.648 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLN A 1 1.941 -2.211 3.188 0.00 0.00 +0.043 C BRANCH 17 18 ATOM 18 CG GLN A 1 3.394 -2.522 2.821 0.00 0.00 +0.091 C BRANCH 18 19 ATOM 19 CD GLN A 1 4.053 -3.455 3.819 0.00 0.00 +0.261 C ATOM 20 OE1 GLN A 1 3.488 -3.909 4.809 0.00 0.00 -0.272 OA ATOM 21 NE2 GLN A 1 5.361 -3.735 3.488 0.00 0.00 -0.088 N ATOM 22 HE21 GLN A 1 5.945 -4.344 4.052 0.00 0.00 +0.000 HD ATOM 23 HE22 GLN A 1 5.755 -3.317 2.651 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 1617 REMARK Name = DCSD001799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.667 0.476 5.864 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.220 -0.914 4.729 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.080 -1.495 4.172 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.814 -1.042 4.542 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -0.687 -0.008 5.469 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.826 0.573 6.026 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -3.092 0.120 5.656 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.796 2.035 6.150 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.733 2.500 7.073 0.00 0.00 -0.002 A ATOM 10 C LIG 1 1.846 3.867 7.323 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.022 4.770 6.651 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.085 4.305 5.728 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.028 2.938 5.477 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 1.145 -0.370 7.112 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.311 -1.132 7.032 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.733 -1.879 8.131 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.990 -1.864 9.311 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.824 -1.103 9.392 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.402 -0.356 8.292 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 1.692 0.289 4.764 0.00 0.00 -0.197 NA ATOM 21 H LIG 1 2.556 0.642 5.127 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 1.262 1.019 3.603 0.00 0.00 +0.204 C BRANCH 22 23 ATOM 23 C LIG 1 2.068 0.466 2.440 0.00 0.00 +0.382 C ATOM 24 O LIG 1 2.780 1.313 1.829 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 1.917 -0.769 2.221 0.00 0.00 -0.244 OA ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 1618 REMARK Name = DCSD001800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 3 O LIG 1 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 1.573 -0.950 -1.319 0.00 0.00 -0.157 N ATOM 5 H LIG 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 0.132 -0.950 -1.413 0.00 0.00 +0.232 C BRANCH 6 7 ATOM 7 C LIG 1 -0.367 -1.681 -0.178 0.00 0.00 +0.387 C ATOM 8 O LIG 1 -1.064 -2.709 -0.407 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -0.034 -1.161 0.924 0.00 0.00 -0.244 OA ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 10 14 ATOM 11 C LIG 1 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 12 C LIG 1 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 13 C LIG 1 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 14 C LIG 1 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 15 C LIG 1 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 16 C LIG 1 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1619 REMARK Name = DCSD001801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.382 0.057 4.751 0.00 0.00 -0.202 NA ATOM 9 H LIG 1 1.906 0.909 4.438 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 2.338 0.011 6.212 0.00 0.00 +0.203 C BRANCH 10 11 ATOM 11 C LIG 1 3.057 1.262 6.690 0.00 0.00 +0.382 C ATOM 12 O LIG 1 4.064 1.055 7.425 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 2.552 2.353 6.303 0.00 0.00 -0.244 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1620 REMARK Name = DCSD001802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1621 REMARK Name = DCSD001803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1622 REMARK Name = DCSD001804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.063 -0.454 -0.924 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.958 0.270 -1.818 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -4.295 0.409 -1.241 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -4.139 -0.024 0.211 0.00 0.00 +0.174 C ATOM 5 C LIG 1 -2.565 0.677 -3.082 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -1.425 0.539 -3.528 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 -3.637 1.332 -3.917 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -2.970 -1.007 0.173 0.00 0.00 +0.066 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.013 0.441 -0.293 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -0.632 1.403 -1.017 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 -0.655 0.112 0.872 0.00 0.00 -0.244 OA ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 O LIG 1 -3.811 1.111 1.004 0.00 0.00 -0.221 OA ATOM 13 H LIG 1 -4.587 1.694 0.990 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 1623 REMARK Name = DCSD001805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 2 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.174 C ATOM 5 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.066 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 9 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 4 11 ATOM 11 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -2.395 -1.308 -2.164 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.138 C ATOM 15 C LIG 1 3.142 -0.568 2.784 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.295 1.039 1.236 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.842 -1.315 0.484 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 1624 REMARK Name = DCSD001806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.329 1.205 -0.174 0.00 0.00 +0.180 C ATOM 2 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.235 N ATOM 3 C LIG 1 -1.322 -0.965 0.201 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.292 -0.120 -0.611 0.00 0.00 +0.174 C ATOM 5 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.213 -1.801 1.240 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -1.845 1.315 -0.331 0.00 0.00 +0.066 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.323 1.497 -1.512 0.00 0.00 +0.336 C ATOM 9 O LIG 1 1.026 0.701 -2.120 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 0.003 2.762 -1.909 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 0.557 3.171 -3.163 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 12 ATOM 12 O LIG 1 -2.139 -0.428 -1.992 0.00 0.00 -0.221 OA ATOM 13 H LIG 1 -2.436 -1.345 -2.108 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 2.084 0.268 0.769 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 3.348 -0.159 1.289 0.00 0.00 +0.138 C ATOM 16 C LIG 1 3.166 -0.540 2.758 0.00 0.00 +0.044 C ATOM 17 C LIG 1 4.319 1.011 1.154 0.00 0.00 +0.044 C ATOM 18 C LIG 1 3.831 -1.356 0.472 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1625 REMARK Name = DCSD001807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LEU A 1 0.258 -4.736 1.874 0.00 0.00 -0.159 N ATOM 2 H LEU A 1 -0.731 -4.581 2.039 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 0.679 -6.019 1.604 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 1.835 -6.364 1.384 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C LEU A 1 1.719 -3.453 3.356 0.00 0.00 +0.384 C ATOM 7 OXT LEU A 1 2.965 -3.624 3.471 0.00 0.00 -0.244 OA ATOM 8 O LEU A 1 0.863 -3.165 4.240 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 9 10 ATOM 10 CG LEU A 1 -0.238 -2.441 0.069 0.00 0.00 +0.002 C ATOM 11 CD2 LEU A 1 -0.997 -1.171 -0.319 0.00 0.00 +0.000 C ATOM 12 CD1 LEU A 1 0.834 -2.744 -0.982 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -0.394 -6.865 1.616 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -0.107 -8.242 1.350 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 0.506 -8.350 -0.046 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -1.426 -9.009 1.418 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 0.866 -8.750 2.412 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1626 REMARK Name = DCSD001808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.335 C ATOM 2 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.244 C BRANCH 4 8 ATOM 5 C LIG 1 3.498 -6.693 -6.981 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.073 -5.516 -6.503 0.00 0.00 -0.003 A ATOM 7 C LIG 1 4.223 -5.320 -5.130 0.00 0.00 -0.140 A ATOM 8 C LIG 1 3.798 -6.302 -4.235 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.223 -7.479 -4.713 0.00 0.00 -0.140 A ATOM 10 C LIG 1 3.074 -7.675 -6.086 0.00 0.00 -0.043 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.331 C BRANCH 11 12 ATOM 12 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.136 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.072 C BRANCH 15 16 ATOM 16 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 17 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1627 REMARK Name = DCSD001809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.209 C ATOM 9 C LIG 1 3.796 -6.303 -4.248 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 12 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1628 REMARK Name = DCSD001810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.709 -5.210 -0.837 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.596 -4.876 -0.496 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.623 -6.143 -1.204 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.468 -4.902 -1.535 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -0.559 -5.508 -1.259 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.878 -4.557 -2.792 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.007 -4.954 -3.856 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 0.490 -2.104 -0.267 0.00 0.00 +0.002 C ATOM 11 C LIG 1 0.745 -0.604 -0.428 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.051 -2.401 1.169 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1629 REMARK Name = DCSD001811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.383 -0.513 -1.403 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LYS A 1 2.897 0.928 -1.572 0.00 0.00 +0.382 C ATOM 3 OXT LYS A 1 3.294 1.511 -0.524 0.00 0.00 -0.244 OA ATOM 4 O LYS A 1 2.851 1.363 -2.759 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LYS A 1 3.247 -1.432 -2.109 0.00 0.00 -0.121 NA ATOM 6 H1 LYS A 1 4.226 -1.221 -2.177 0.00 0.00 +0.000 HD ATOM 7 H2 LYS A 1 2.898 -2.346 -2.336 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LYS A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 9 10 ATOM 10 CD LYS A 1 -1.474 0.074 -1.574 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 CE LYS A 1 -2.464 0.932 -0.792 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 NZ LYS A 1 -3.817 0.767 -1.248 0.00 0.00 -0.131 NA ATOM 13 HZ1 LYS A 1 -4.577 0.940 -0.607 0.00 0.00 +0.000 HD ATOM 14 HZ2 LYS A 1 -3.997 0.684 -2.236 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 1630 REMARK Name = DCSD001812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.165 N ATOM 3 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.062 HD ATOM 4 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.070 C ATOM 12 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.547 OA ATOM 13 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.547 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.210 C BRANCH 15 16 ATOM 16 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.468 C BRANCH 16 17 ATOM 17 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.125 C BRANCH 17 18 ATOM 18 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 19 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.062 HD ATOM 20 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 21 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.138 C ATOM 24 C UNK A 1 -2.230 4.974 -4.039 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 -2.074 6.751 -2.271 0.00 0.00 +0.044 C ATOM 26 C UNK A 1 -4.216 5.473 -2.576 0.00 0.00 +0.249 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 11 ENDMDL MODEL 1631 REMARK Name = DCSD001813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.712 -7.366 1.715 0.00 0.00 +0.421 C ATOM 2 O UNK A 1 -4.651 -7.948 2.247 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H UNK A 1 -2.957 -5.943 0.428 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 1 -2.391 -7.652 1.963 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 1 -2.135 -8.688 2.895 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 1 1.579 -5.321 3.993 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 1.793 -6.033 2.809 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 1.032 -7.167 2.577 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 0.062 -7.587 3.515 0.00 0.00 -0.015 A ATOM 11 C UNK A 1 -0.627 -8.855 3.034 0.00 0.00 +0.088 C ATOM 12 C UNK A 1 0.064 -9.091 1.698 0.00 0.00 -0.015 A ATOM 13 C UNK A 1 -0.146 -10.117 0.791 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 0.622 -10.132 -0.374 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 1.583 -9.136 -0.615 0.00 0.00 +0.000 A ATOM 16 C UNK A 1 1.795 -8.105 0.305 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -0.149 -6.887 4.692 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 1.033 -8.089 1.462 0.00 0.00 -0.004 A ATOM 19 C UNK A 1 0.618 -5.744 4.926 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.590 -6.538 -0.913 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C UNK A 1 -4.608 -6.471 -2.087 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C UNK A 1 -5.132 -7.261 -3.293 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C UNK A 1 -4.203 -7.166 -4.509 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 N UNK A 1 -3.058 -8.035 -4.354 0.00 0.00 -0.159 N ATOM 26 H UNK A 1 -3.179 -8.897 -3.833 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -1.812 -7.758 -4.875 0.00 0.00 +0.421 C ATOM 28 O UNK A 0 -1.512 -6.761 -5.525 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O UNK A 0 -0.947 -8.767 -4.559 0.00 0.00 -0.441 OA BRANCH 29 30 ATOM 30 C UNK A 0 0.394 -8.613 -5.038 0.00 0.00 +0.138 C ATOM 31 C UNK A 0 0.360 -8.542 -6.564 0.00 0.00 +0.044 C ATOM 32 C UNK A 0 1.190 -9.831 -4.575 0.00 0.00 +0.044 C ATOM 33 C UNK A 0 0.978 -7.332 -4.446 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C UNK A 1 -4.917 -7.467 -5.840 0.00 0.00 +0.384 C ATOM 35 O UNK A 1 -4.915 -6.544 -6.701 0.00 0.00 -0.244 OA ATOM 36 O UNK A 1 -5.434 -8.620 -5.906 0.00 0.00 -0.244 OA ENDBRANCH 24 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 1632 REMARK Name = DCSD001814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 2 3 ATOM 3 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 3 6 ATOM 4 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 5 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA ATOM 6 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 7 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.428 OA BRANCH 8 9 ATOM 9 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.237 C BRANCH 9 13 ATOM 10 C UNK A 1 -0.994 9.228 -1.690 0.00 0.00 +0.000 A ATOM 11 C UNK A 1 -0.321 8.361 -2.551 0.00 0.00 -0.000 A ATOM 12 C UNK A 1 -0.872 7.119 -2.862 0.00 0.00 -0.001 A ATOM 13 C UNK A 1 -2.098 6.742 -2.312 0.00 0.00 +0.021 A ATOM 14 C UNK A 1 -2.771 7.609 -1.451 0.00 0.00 -0.001 A ATOM 15 C UNK A 1 -2.219 8.851 -1.140 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 16 17 ATOM 17 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C BRANCH 17 18 ATOM 18 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 19 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.000 HD ATOM 20 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 21 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 24 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 25 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 26 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 28 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 29 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 12 ENDMDL MODEL 1633 REMARK Name = DCSD001815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.536 -8.678 -1.873 0.00 0.00 +0.034 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -5.979 -7.991 -0.620 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C UNK A 1 -5.590 -6.538 -0.913 0.00 0.00 +0.024 C BRANCH 3 4 ATOM 4 C UNK A 1 -5.086 -5.807 0.328 0.00 0.00 +0.119 C BRANCH 4 7 ATOM 5 C UNK A 1 -6.999 -4.774 1.541 0.00 0.00 +0.421 C ATOM 6 O UNK A 1 -7.125 -3.796 0.812 0.00 0.00 -0.225 OA ATOM 7 N UNK A 1 -6.064 -5.776 1.390 0.00 0.00 -0.169 N ATOM 8 H UNK A 1 -6.064 -6.536 2.064 0.00 0.00 +0.000 HD BRANCH 5 9 ATOM 9 O UNK A 1 -7.788 -5.021 2.638 0.00 0.00 -0.433 OA BRANCH 9 10 ATOM 10 C UNK A 1 -8.798 -4.067 2.915 0.00 0.00 +0.219 C BRANCH 10 15 ATOM 11 C UNK A 1 -13.257 -2.504 4.919 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -12.186 -2.455 5.816 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -11.023 -3.133 5.489 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 -10.926 -3.852 4.276 0.00 0.00 -0.015 A ATOM 15 C UNK A 1 -9.560 -4.512 4.158 0.00 0.00 +0.088 C ATOM 16 C UNK A 1 -8.891 -4.062 5.449 0.00 0.00 -0.015 A ATOM 17 C UNK A 1 -7.617 -4.358 5.905 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 -7.221 -3.837 7.138 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -8.094 -3.037 7.894 0.00 0.00 +0.000 A ATOM 20 C UNK A 1 -9.381 -2.744 7.432 0.00 0.00 -0.000 A ATOM 21 C UNK A 1 -11.987 -3.908 3.387 0.00 0.00 -0.004 A ATOM 22 C UNK A 1 -9.774 -3.262 6.208 0.00 0.00 -0.004 A ATOM 23 C UNK A 1 -13.159 -3.224 3.717 0.00 0.00 -0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 4 7 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C UNK A 1 -6.881 -10.153 -1.634 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 N UNK A 1 -8.133 -10.283 -0.925 0.00 0.00 -0.159 N ATOM 26 H UNK A 1 -8.985 -10.377 -1.469 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -8.236 -10.288 0.450 0.00 0.00 +0.422 C ATOM 28 O UNK A 0 -7.303 -10.184 1.239 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O UNK A 0 -9.547 -10.426 0.812 0.00 0.00 -0.433 OA BRANCH 29 30 ATOM 30 C UNK A 0 -9.807 -10.447 2.220 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C UNK A 0 -10.048 -9.031 2.698 0.00 0.00 +0.088 C ATOM 32 C UNK A 0 -11.494 -8.591 2.522 0.00 0.00 -0.015 A ATOM 33 C UNK A 0 -12.052 -8.222 3.767 0.00 0.00 -0.004 A ATOM 34 C UNK A 0 -11.052 -8.399 4.798 0.00 0.00 -0.004 A ATOM 35 C UNK A 0 -11.115 -8.176 6.163 0.00 0.00 -0.000 A ATOM 36 C UNK A 0 -9.976 -8.436 6.932 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 -8.796 -8.909 6.335 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -8.732 -9.133 4.958 0.00 0.00 -0.004 A ATOM 39 C UNK A 0 -13.362 -7.777 3.849 0.00 0.00 -0.000 A ATOM 40 C UNK A 0 -14.111 -7.701 2.672 0.00 0.00 +0.000 A ATOM 41 C UNK A 0 -13.552 -8.064 1.435 0.00 0.00 -0.000 A ATOM 42 C UNK A 0 -12.232 -8.512 1.352 0.00 0.00 -0.004 A ATOM 43 C UNK A 0 -9.864 -8.880 4.202 0.00 0.00 -0.015 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 44 ATOM 44 C UNK A 1 -6.920 -10.982 -2.931 0.00 0.00 +0.384 C ATOM 45 O UNK A 1 -6.116 -11.953 -3.003 0.00 0.00 -0.244 OA ATOM 46 O UNK A 1 -7.764 -10.579 -3.783 0.00 0.00 -0.244 OA ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 1634 REMARK Name = DCSD001816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.855 3.075 -2.026 0.00 0.00 +0.421 C ATOM 2 O UNK 1 -3.641 2.627 -2.854 0.00 0.00 -0.225 OA ATOM 3 N UNK 1 -2.248 2.348 -1.018 0.00 0.00 -0.169 N ATOM 4 H UNK 1 -1.612 2.837 -0.391 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK 1 -2.449 4.379 -1.968 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK 1 -3.004 5.250 -2.961 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK 1 -1.447 9.205 -2.379 0.00 0.00 +0.000 A ATOM 8 C UNK 1 -0.779 8.308 -3.212 0.00 0.00 -0.000 A ATOM 9 C UNK 1 -1.285 7.022 -3.401 0.00 0.00 -0.001 A ATOM 10 C UNK 1 -2.460 6.634 -2.757 0.00 0.00 +0.021 A ATOM 11 C UNK 1 -3.128 7.531 -1.924 0.00 0.00 -0.001 A ATOM 12 C UNK 1 -2.622 8.817 -1.736 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 14 15 ATOM 15 C UNK 1 -0.020 0.333 -1.165 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C UNK 1 0.940 -0.597 -1.917 0.00 0.00 +0.031 C BRANCH 16 17 ATOM 17 C UNK 1 2.411 -0.326 -1.578 0.00 0.00 +0.194 C BRANCH 17 18 ATOM 18 N UNK 1 3.279 -1.256 -2.264 0.00 0.00 -0.121 NA ATOM 19 H UNK 1 4.242 -1.007 -2.402 0.00 0.00 +0.000 HD ATOM 20 H UNK 1 2.965 -2.199 -2.403 0.00 0.00 +0.000 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C UNK 1 2.844 1.121 -1.880 0.00 0.00 +0.382 C ATOM 22 O UNK 1 3.267 1.797 -0.901 0.00 0.00 -0.244 OA ATOM 23 O UNK 1 2.714 1.462 -3.091 0.00 0.00 -0.244 OA ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 10 ENDMDL MODEL 1635 REMARK Name = DCSD001817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.947 -3.527 -7.733 0.00 0.00 +0.421 C ATOM 2 O LIG 1 -6.148 -4.712 -7.490 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -4.707 -2.915 -7.773 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -4.671 -1.920 -7.986 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -6.926 -2.614 -8.006 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -8.267 -3.115 -7.998 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -10.967 0.094 -8.901 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -10.439 -0.684 -9.931 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.562 -1.728 -9.637 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -9.212 -1.993 -8.313 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -9.740 -1.214 -7.283 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -10.617 -0.171 -7.577 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 -3.466 -3.599 -7.530 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 -3.058 -3.582 -6.060 0.00 0.00 +0.024 C BRANCH 14 15 ATOM 15 C LIG 1 -2.844 -2.165 -5.519 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C LIG 1 -2.443 -2.192 -4.039 0.00 0.00 +0.030 C BRANCH 16 17 ATOM 17 C LIG 1 -2.162 -0.794 -3.478 0.00 0.00 +0.190 C BRANCH 17 18 ATOM 18 N LIG 1 -1.066 -0.163 -4.170 0.00 0.00 -0.121 NA ATOM 19 H LIG 1 -1.008 0.841 -4.178 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -0.281 -0.724 -4.454 0.00 0.00 +0.000 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C LIG 1 -3.421 0.061 -3.550 0.00 0.00 +0.335 C ATOM 22 O LIG 1 -3.478 1.102 -4.196 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.448 -0.468 -2.826 0.00 0.00 -0.443 OA ATOM 24 C LIG 1 -5.671 0.276 -2.845 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 11 ENDMDL MODEL 1636 REMARK Name = DCSD001818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -0.870 -3.616 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.533 -0.417 -4.373 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.338 0.569 -4.419 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.155 -1.089 -4.668 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.807 0.148 -3.669 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -2.749 1.168 -4.349 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.863 -0.211 -2.887 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -4.973 0.693 -2.885 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 10 11 ATOM 11 C LIG 1 -3.055 -3.583 -6.061 0.00 0.00 +0.021 C BRANCH 11 12 ATOM 12 C LIG 1 -3.525 -3.586 -7.513 0.00 0.00 +0.109 C BRANCH 12 13 ATOM 13 N LIG 1 -3.904 -4.894 -7.973 0.00 0.00 -0.131 NA ATOM 14 H LIG 1 -4.547 -4.976 -8.745 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.377 -5.696 -7.665 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 8 ENDMDL MODEL 1637 REMARK Name = DCSD001819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.274 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.001 HD BRANCH 2 6 ATOM 6 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.238 C BRANCH 7 11 ATOM 8 C UNK A 0 5.206 7.238 -3.337 0.00 0.00 +0.001 A ATOM 9 C UNK A 0 6.159 6.269 -3.023 0.00 0.00 +0.017 A ATOM 10 C UNK A 0 5.879 4.919 -3.236 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 4.645 4.538 -3.763 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 3.691 5.507 -4.077 0.00 0.00 +0.001 A ATOM 13 C UNK A 0 3.972 6.857 -3.864 0.00 0.00 +0.017 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 15 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.068 C BRANCH 17 18 ATOM 18 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 -0.144 C BRANCH 18 19 ATOM 19 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 22 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD ATOM 23 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 24 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.138 C ATOM 27 C UNK A 1 -2.230 4.974 -4.039 0.00 0.00 +0.044 C ATOM 28 C UNK A 1 -2.074 6.751 -2.271 0.00 0.00 +0.044 C ATOM 29 C UNK A 1 -4.216 5.473 -2.576 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 12 ENDMDL MODEL 1638 REMARK Name = DCSD001820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.465 -1.189 -1.785 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.390 -0.587 -0.857 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -5.275 -0.253 -1.198 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -4.229 -0.694 0.130 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.050 -1.192 -1.220 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.765 -0.664 -0.149 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.167 -1.837 -2.034 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.187 -1.881 -1.573 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -3.488 -0.473 -3.142 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 -2.995 0.970 -3.041 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 S LIG 1 -3.042 1.778 -4.668 0.00 0.00 -0.139 S ATOM 12 C LIG 1 -1.483 1.139 -5.322 0.00 0.00 +0.069 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1639 REMARK Name = DCSD001821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.198 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.195 N ATOM 3 H LIG 1 3.878 -1.357 -1.265 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 5.358 -1.788 0.118 0.00 0.00 +0.242 C ATOM 5 O LIG 1 5.766 -2.361 1.121 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 6.273 -0.883 -0.637 0.00 0.00 +0.096 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.337 C ATOM 8 O LIG 1 0.661 -2.566 0.489 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 1.704 -0.954 -0.777 0.00 0.00 -0.447 OA BRANCH 9 10 ATOM 10 C LIG 1 0.444 -0.310 -0.990 0.00 0.00 +0.209 C ATOM 11 C LIG 1 0.656 0.916 -1.852 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.059 C BRANCH 12 16 ATOM 13 C LIG 1 2.330 -4.487 -4.621 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.635 -4.312 -4.159 0.00 0.00 -0.000 A ATOM 15 C LIG 1 3.881 -4.201 -2.791 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.823 -4.266 -1.884 0.00 0.00 -0.020 A ATOM 17 C LIG 1 1.519 -4.441 -2.346 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.272 -4.551 -3.714 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1640 REMARK Name = DCSD001822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -1.187 -2.090 2.275 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 10 14 ATOM 11 C LIG 1 0.236 -6.828 1.376 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.108 -6.095 0.240 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.818 -5.225 -0.336 0.00 0.00 -0.004 A ATOM 14 C LIG 1 2.088 -5.089 0.224 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.432 -5.822 1.360 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.506 -6.692 1.936 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1641 REMARK Name = DCSD001823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 9 13 ATOM 10 C LIG 1 2.431 -4.477 -4.638 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.725 -4.315 -4.145 0.00 0.00 -0.000 A ATOM 12 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.004 A ATOM 13 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 14 C LIG 1 1.564 -4.425 -2.384 0.00 0.00 -0.004 A ATOM 15 C LIG 1 1.351 -4.532 -3.758 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1642 REMARK Name = DCSD001824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 9 13 ATOM 10 C LIG 1 2.431 -4.477 -4.638 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.725 -4.315 -4.145 0.00 0.00 -0.000 A ATOM 12 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.004 A ATOM 13 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 14 C LIG 1 1.564 -4.425 -2.384 0.00 0.00 -0.004 A ATOM 15 C LIG 1 1.351 -4.532 -3.758 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1643 REMARK Name = DCSD001825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -0.298 -0.222 0.896 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.165 -2.120 2.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.163 -2.311 -0.209 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 12 16 ATOM 13 C LIG 1 1.305 -7.098 2.168 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.529 -6.445 1.210 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.108 -5.488 0.378 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.464 -5.183 0.502 0.00 0.00 -0.020 A ATOM 17 C LIG 1 3.240 -5.836 1.460 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.660 -6.793 2.293 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1644 REMARK Name = DCSD001827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H PHE A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C PHE A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT PHE A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O PHE A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB PHE A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 18 ATOM 15 CZ PHE A 1 -7.229 1.664 7.856 0.00 0.00 +0.000 A ATOM 16 CE2 PHE A 1 -7.267 0.613 6.940 0.00 0.00 -0.000 A ATOM 17 CD2 PHE A 1 -6.078 0.072 6.450 0.00 0.00 -0.004 A ATOM 18 CG PHE A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 19 CD1 PHE A 1 -4.814 1.632 7.793 0.00 0.00 -0.004 A ATOM 20 CE1 PHE A 1 -6.003 2.174 8.283 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1645 REMARK Name = DCSD001828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.136 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.167 N ATOM 3 H PHE A 1 -1.844 -0.570 3.908 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.618 0.390 5.260 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.441 1.173 6.187 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.376 -0.331 4.655 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.695 -0.130 5.166 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.067 1.341 4.987 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.639 -1.024 4.366 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.708 -0.519 6.644 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CB PHE A 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 11 15 ATOM 12 CZ PHE A 1 -3.217 -1.869 9.487 0.00 0.00 +0.000 A ATOM 13 CE2 PHE A 1 -4.064 -0.774 9.323 0.00 0.00 -0.000 A ATOM 14 CD2 PHE A 1 -4.342 -0.293 8.043 0.00 0.00 -0.004 A ATOM 15 CG PHE A 1 -3.771 -0.907 6.928 0.00 0.00 -0.020 A ATOM 16 CD1 PHE A 1 -2.923 -2.002 7.093 0.00 0.00 -0.004 A ATOM 17 CE1 PHE A 1 -2.646 -2.483 8.372 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C PHE A 1 -3.675 1.506 3.924 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O PHE A 1 -2.753 2.519 3.536 0.00 0.00 -0.218 OA ATOM 20 H PHE A 1 -3.167 3.006 2.806 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 7 ENDMDL MODEL 1646 REMARK Name = DCSD001829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 0.561 -0.471 0.818 0.00 0.00 +0.048 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 -1.904 -0.371 4.340 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 -1.998 0.649 3.394 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 -1.198 0.617 2.251 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 -0.304 -0.436 2.055 0.00 0.00 -0.021 A ATOM 6 CD1 PHE A 1 -0.211 -1.457 3.002 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 -1.010 -1.424 4.144 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 1.911 0.240 1.007 0.00 0.00 +0.129 C BRANCH 8 9 ATOM 9 N PHE A 1 2.888 -0.255 0.060 0.00 0.00 -0.130 NA ATOM 10 H1 PHE A 1 3.668 0.329 -0.176 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 2.877 -1.229 -0.178 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 1.748 1.753 0.846 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 O PHE A 1 3.004 2.389 1.059 0.00 0.00 -0.219 OA ATOM 14 H PHE A 1 2.855 3.341 0.948 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1647 REMARK Name = DCSD001830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 3 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ATOM 4 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -5.513 -2.164 0.199 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.709 -0.655 -1.415 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.209 0.330 0.343 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1648 REMARK Name = DCSD001831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 3 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ATOM 4 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -5.513 -2.164 0.199 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.709 -0.655 -1.415 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.209 0.330 0.343 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1649 REMARK Name = DCSD001832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -2.016 -0.812 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.967 -3.281 -0.114 0.00 0.00 -0.271 N ATOM 3 C LIG 1 2.301 -3.821 -0.362 0.00 0.00 +0.094 C ATOM 4 C LIG 1 3.066 -2.676 -1.007 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -0.044 -3.892 0.609 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -1.157 -3.396 0.792 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.297 -5.239 1.193 0.00 0.00 +0.095 C ATOM 8 C LIG 1 1.975 -1.900 -1.740 0.00 0.00 +0.033 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.775 -0.829 0.133 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -0.269 -0.120 0.097 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 1.818 -0.701 0.833 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1650 REMARK Name = DCSD001833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.954 0.671 -0.784 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 3 O LIG 1 -1.979 -1.294 -1.999 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 5 N LIG 1 0.277 -2.148 -0.899 0.00 0.00 -0.208 NA ATOM 6 H LIG 1 -0.515 -2.688 -1.257 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.177 -1.886 -2.017 0.00 0.00 +0.089 C ATOM 8 C LIG 1 1.930 -0.654 -1.558 0.00 0.00 +0.021 C ATOM 9 C LIG 1 0.896 0.149 -0.779 0.00 0.00 +0.030 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -3.166 1.087 -1.421 0.00 0.00 +0.235 C BRANCH 10 14 ATOM 11 C LIG 1 -4.294 4.939 0.095 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.469 4.844 -1.026 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.103 3.592 -1.518 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -3.561 2.434 -0.890 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.386 2.529 0.231 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -4.752 3.781 0.723 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1651 REMARK Name = DCSD001834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 -0.203 -0.794 0.00 0.00 +0.152 C ATOM 2 N LIG 1 0.827 0.776 0.212 0.00 0.00 -0.210 NA ATOM 3 H LIG 1 0.306 1.644 0.076 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 C LIG 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.707 -1.014 -0.172 0.00 0.00 +0.028 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.072 0.622 -1.960 0.00 0.00 +0.277 C ATOM 8 O LIG 1 -1.246 0.968 -2.067 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 0.906 0.922 -2.879 0.00 0.00 -0.087 N ATOM 10 H LIG 1 0.723 1.469 -3.714 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.848 0.583 -2.716 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1652 REMARK Name = DCSD001835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.220 1.575 1.752 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.699 2.131 0.590 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 0.184 1.113 -0.030 0.00 0.00 +0.187 A ATOM 4 N LIG 1 -0.479 0.947 -1.214 0.00 0.00 -0.190 N ATOM 5 H LIG 1 -0.653 1.751 -1.810 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.920 -0.309 -1.615 0.00 0.00 +0.259 A ATOM 7 N LIG 1 -0.732 -1.399 -0.897 0.00 0.00 -0.198 NA ATOM 8 C LIG 1 -0.058 -1.247 0.310 0.00 0.00 +0.162 A ATOM 9 CL LIG 1 0.170 -2.702 1.225 0.00 0.00 -0.059 Cl ATOM 10 C LIG 1 0.407 -0.085 0.789 0.00 0.00 +0.147 A ATOM 11 N LIG 1 1.077 0.290 1.914 0.00 0.00 -0.218 NA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -1.567 -0.313 -2.823 0.00 0.00 -0.086 N ATOM 13 H LIG 1 -1.670 0.550 -3.305 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.909 -1.178 -3.171 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 1653 REMARK Name = DCSD001836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.103 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.257 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.103 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.635 -1.173 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.884 -1.067 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.207 -1.694 2.697 0.00 0.00 +0.000 HD ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1654 REMARK Name = DCSD001837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 1.553 -0.062 0.00 0.00 +0.115 C ATOM 2 N LIG 1 -1.025 1.353 0.092 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 -1.533 0.073 0.045 0.00 0.00 +0.371 C ATOM 4 O LIG 1 -2.731 -0.153 0.231 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 -0.666 -0.987 -0.229 0.00 0.00 -0.151 N ATOM 6 H LIG 1 -1.083 -1.912 -0.289 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.702 -0.906 -0.429 0.00 0.00 +0.291 C ATOM 8 O LIG 1 1.409 -1.878 -0.688 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 1.248 0.477 -0.280 0.00 0.00 +0.112 C ATOM 10 BR LIG 1 2.120 0.913 -1.962 0.00 0.00 -0.042 Br ENDROOT TORSDOF 0 ENDMDL MODEL 1655 REMARK Name = DCSD001838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.083 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.283 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.107 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.636 -1.172 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.885 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 0.965 1.703 4.062 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 1.690 2.131 3.584 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1656 REMARK Name = DCSD001839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.174 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.201 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.174 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.016 1.740 4.058 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.803 1.754 5.032 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.823 2.194 3.689 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 6 10 ATOM 10 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.891 0.571 -0.654 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1657 REMARK Name = DCSD001840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.816 -0.942 -0.166 0.00 0.00 +0.136 A ATOM 2 N LIG 1 0.449 -0.903 -0.118 0.00 0.00 -0.187 N ATOM 3 H LIG 1 -0.009 -0.004 0.000 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.343 -2.050 -0.225 0.00 0.00 +0.370 A ATOM 5 O LIG 1 -1.571 -1.960 -0.175 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 0.294 -3.273 -0.385 0.00 0.00 -0.170 NA ATOM 7 C LIG 1 1.588 -3.293 -0.429 0.00 0.00 +0.203 A ATOM 8 C LIG 1 2.444 -2.104 -0.320 0.00 0.00 +0.194 A ATOM 9 F LIG 1 3.777 -2.247 -0.379 0.00 0.00 -0.199 F ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 2.223 -4.507 -0.588 0.00 0.00 -0.105 N ATOM 11 H LIG 1 1.660 -5.317 -0.663 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.212 -4.511 -0.620 0.00 0.00 +0.000 HD ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 1658 REMARK Name = DCSD001841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 2.096 1.355 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.546 1.442 0.348 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.752 0.494 -0.014 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.887 -0.555 -1.024 0.00 0.00 +0.302 C ATOM 5 O LIG 1 1.920 -0.590 -1.675 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.185 -1.412 -1.139 0.00 0.00 -0.171 NA ATOM 7 C LIG 1 -1.247 -1.262 -0.368 0.00 0.00 +0.261 C ATOM 8 N LIG 1 -1.410 -0.270 0.608 0.00 0.00 -0.190 NA ATOM 9 C LIG 1 -0.458 0.575 0.785 0.00 0.00 +0.189 C ATOM 10 N LIG 1 -0.348 1.624 1.647 0.00 0.00 -0.203 NA ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.292 -2.144 -0.522 0.00 0.00 -0.086 N ATOM 12 H LIG 1 -2.203 -2.856 -1.205 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -3.087 -2.029 0.058 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 1659 REMARK Name = DCSD001842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.371 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.152 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.283 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.088 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -2.606 -1.155 3.316 0.00 0.00 -0.242 OA ATOM 8 H LIG 1 -3.028 -1.644 2.599 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 O LIG 1 0.955 1.701 4.073 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 0.577 1.631 4.960 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 C LIG 1 1.752 1.631 1.317 0.00 0.00 +0.215 C BRANCH 11 12 ATOM 12 O LIG 1 1.432 3.015 1.209 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 2.218 3.454 0.848 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 1660 REMARK Name = DCSD001843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.965 0.676 1.020 0.00 0.00 +0.102 A ATOM 2 N LIG 1 3.816 0.513 2.073 0.00 0.00 -0.190 N ATOM 3 H LIG 1 4.815 0.507 1.886 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.370 0.358 3.376 0.00 0.00 +0.370 A ATOM 5 O LIG 1 4.176 0.214 4.296 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 2.007 0.370 3.597 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 1.166 0.524 2.602 0.00 0.00 +0.172 A ATOM 8 C LIG 1 1.640 0.694 1.185 0.00 0.00 +0.032 A ATOM 9 C LIG 1 0.662 0.869 0.071 0.00 0.00 +0.036 C ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -0.185 0.529 2.876 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -0.467 0.415 3.818 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.811 0.646 2.118 0.00 0.00 +0.000 HD ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 1661 REMARK Name = DCSD001844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.102 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.190 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.370 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.032 A ATOM 7 C LIG 1 1.751 1.625 1.302 0.00 0.00 +0.036 C ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.005 1.735 4.074 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.781 1.740 5.045 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.814 2.194 3.716 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 3 11 ATOM 11 O LIG 1 -2.607 -1.154 3.316 0.00 0.00 -0.243 OA ATOM 12 H LIG 1 -3.029 -1.643 2.598 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1662 REMARK Name = DCSD001845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 -1.275 -6.812 8.134 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -2.460 -7.339 8.648 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -2.608 -7.509 10.024 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.573 -7.151 10.887 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.388 -6.623 10.373 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.239 -6.454 8.997 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 15 OXT LIG 1 -4.208 -2.513 4.160 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -3.208 -1.226 2.562 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 C LIG 1 -0.427 -1.240 4.125 0.00 0.00 +0.320 C ATOM 19 O LIG 1 -0.802 -0.088 3.951 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 0.312 -1.690 5.183 0.00 0.00 -0.443 OA BRANCH 20 21 ATOM 21 C LIG 1 0.661 -0.700 6.156 0.00 0.00 +0.235 C BRANCH 21 25 ATOM 22 C LIG 1 2.962 -2.549 9.269 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.603 -2.009 8.155 0.00 0.00 -0.000 A ATOM 24 C LIG 1 2.855 -1.408 7.143 0.00 0.00 -0.001 A ATOM 25 C LIG 1 1.466 -1.347 7.245 0.00 0.00 +0.021 A ATOM 26 C LIG 1 0.824 -1.887 8.360 0.00 0.00 -0.001 A ATOM 27 C LIG 1 1.572 -2.488 9.372 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1663 REMARK Name = DCSD001846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.313 -2.149 0.071 0.00 0.00 +0.216 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 0.654 -3.305 1.028 0.00 0.00 +0.384 C ATOM 3 O UNK 1 1.583 -4.079 0.665 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -0.050 -3.340 2.079 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -1.063 -2.421 -0.345 0.00 0.00 -0.119 NA ATOM 6 H UNK 1 -1.594 -1.667 -0.719 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -1.345 -3.372 -0.430 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.391 -0.759 0.687 0.00 0.00 +0.156 C BRANCH 8 9 ATOM 9 S UNK 1 2.055 -0.168 0.762 0.00 0.00 -0.105 S ATOM 10 O UNK 1 2.723 -1.165 1.597 0.00 0.00 -0.371 OA ATOM 11 O UNK 1 1.910 1.153 1.372 0.00 0.00 -0.371 OA ATOM 12 O UNK 1 2.467 -0.159 -0.640 0.00 0.00 -0.291 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1664 REMARK Name = DCSD001847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -4.925 -4.389 0.533 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -5.721 -3.792 0.335 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.765 -3.797 0.985 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -2.724 -4.383 1.266 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.931 -2.438 1.082 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.812 -1.697 1.537 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -2.861 -0.308 0.911 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -2.950 -0.352 -0.607 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -4.114 0.316 -1.052 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 -4.837 0.810 0.101 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -6.024 1.520 0.184 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 -6.497 1.875 1.450 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 -5.787 1.523 2.610 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -4.591 0.808 2.527 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.400 0.410 -2.404 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -3.509 -0.168 -3.312 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.350 -0.826 -2.867 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.061 -0.921 -1.505 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.128 0.453 1.270 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -6.071 -6.453 1.309 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -6.261 -5.824 2.388 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.612 -7.525 0.909 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.289 -6.134 -1.157 0.00 0.00 +0.092 C BRANCH 24 25 ATOM 25 S UNK A 1 -4.083 -5.329 -2.263 0.00 0.00 -0.127 S BRANCH 25 26 ATOM 26 C UNK A 1 -5.030 -5.442 -3.797 0.00 0.00 +0.095 C BRANCH 26 30 ATOM 27 C UNK A 1 -8.735 -3.260 -3.134 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -7.594 -2.938 -2.398 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -6.407 -3.638 -2.611 0.00 0.00 -0.003 A ATOM 30 C UNK A 1 -6.359 -4.659 -3.559 0.00 0.00 -0.006 A ATOM 31 C UNK A 1 -7.500 -4.981 -4.295 0.00 0.00 -0.003 A ATOM 32 C UNK A 1 -8.687 -4.281 -4.083 0.00 0.00 -0.000 A ENDBRANCH 26 30 BRANCH 26 33 ATOM 33 C UNK A 1 -5.268 -6.961 -4.059 0.00 0.00 -0.006 A ATOM 34 C UNK A 1 -4.385 -7.675 -4.869 0.00 0.00 -0.003 A ATOM 35 C UNK A 1 -4.598 -9.034 -5.104 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -5.694 -9.677 -4.529 0.00 0.00 +0.000 A ATOM 37 C UNK A 1 -6.577 -8.963 -3.720 0.00 0.00 -0.000 A ATOM 38 C UNK A 1 -6.364 -7.605 -3.485 0.00 0.00 -0.003 A ENDBRANCH 26 33 BRANCH 26 39 ATOM 39 C UNK A 1 -4.143 -4.782 -4.899 0.00 0.00 -0.006 A ATOM 40 C UNK A 1 -2.754 -4.899 -4.838 0.00 0.00 -0.003 A ATOM 41 C UNK A 1 -1.960 -4.309 -5.822 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -2.556 -3.602 -6.867 0.00 0.00 +0.000 A ATOM 43 C UNK A 1 -3.944 -3.484 -6.927 0.00 0.00 -0.000 A ATOM 44 C UNK A 1 -4.738 -4.074 -5.943 0.00 0.00 -0.003 A ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1665 REMARK Name = DCSD001848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.448 -2.091 4.456 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -1.773 -2.599 5.747 0.00 0.00 +0.383 C ATOM 3 O UNK 1 -1.932 -1.877 6.771 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -1.160 -3.700 5.640 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -3.524 -2.954 4.015 0.00 0.00 -0.120 NA ATOM 6 H UNK 1 -4.040 -3.470 4.703 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -3.860 -2.862 3.075 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -1.506 -1.747 3.298 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -0.327 -0.439 3.691 0.00 0.00 -0.140 S BRANCH 9 10 ATOM 10 C UNK 1 0.536 -0.390 2.072 0.00 0.00 +0.039 C ATOM 11 C UNK 1 1.157 -1.763 1.805 0.00 0.00 +0.011 C ATOM 12 C UNK 1 1.627 0.683 2.139 0.00 0.00 +0.011 C ATOM 13 C UNK 1 -0.483 -0.043 0.983 0.00 0.00 +0.011 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1666 REMARK Name = DCSD001849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 1.369 1.076 -1.893 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 2.093 0.962 -6.182 0.00 0.00 +0.000 A ATOM 3 C UNK 1 1.149 1.845 -5.657 0.00 0.00 -0.000 A ATOM 4 C UNK 1 0.918 1.881 -4.282 0.00 0.00 -0.003 A ATOM 5 C UNK 1 1.629 1.035 -3.432 0.00 0.00 -0.006 A ATOM 6 C UNK 1 2.573 0.151 -3.957 0.00 0.00 -0.003 A ATOM 7 C UNK 1 2.804 0.115 -5.332 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 1.419 -0.340 -1.240 0.00 0.00 -0.006 A ATOM 9 C UNK 1 1.831 -0.481 0.085 0.00 0.00 -0.003 A ATOM 10 C UNK 1 1.875 -1.747 0.670 0.00 0.00 -0.000 A ATOM 11 C UNK 1 1.508 -2.871 -0.070 0.00 0.00 +0.000 A ATOM 12 C UNK 1 1.096 -2.729 -1.395 0.00 0.00 -0.000 A ATOM 13 C UNK 1 1.051 -1.463 -1.980 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK 1 2.295 2.099 -1.163 0.00 0.00 -0.006 A ATOM 15 C UNK 1 1.852 2.737 -0.005 0.00 0.00 -0.003 A ATOM 16 C UNK 1 2.679 3.651 0.648 0.00 0.00 -0.000 A ATOM 17 C UNK 1 3.949 3.928 0.142 0.00 0.00 +0.000 A ATOM 18 C UNK 1 4.392 3.290 -1.016 0.00 0.00 -0.000 A ATOM 19 C UNK 1 3.566 2.375 -1.669 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C UNK 1 -1.188 0.370 -2.586 0.00 0.00 +0.089 C BRANCH 21 22 ATOM 22 C UNK 1 -2.595 0.768 -3.039 0.00 0.00 +0.205 C BRANCH 22 23 ATOM 23 N UNK 1 -3.139 -0.202 -3.966 0.00 0.00 -0.120 NA ATOM 24 H UNK 1 -4.130 -0.215 -4.123 0.00 0.00 +0.000 HD ATOM 25 H UNK 1 -2.510 -0.691 -4.575 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C UNK 1 -3.588 1.135 -1.917 0.00 0.00 +0.383 C ATOM 27 O UNK 1 -4.020 2.322 -1.931 0.00 0.00 -0.244 OA ATOM 28 O UNK 1 -3.880 0.194 -1.124 0.00 0.00 -0.244 OA ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1667 REMARK Name = DCSD001850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C BRANCH 5 6 ATOM 6 C LIG 1 -5.806 -6.865 -0.525 0.00 0.00 +0.384 C ATOM 7 OXT LIG 1 -5.974 -6.588 -1.744 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.165 -7.895 0.118 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.915 -5.285 1.492 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 C LIG 1 -5.164 -4.260 2.346 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -4.778 -3.034 1.549 0.00 0.00 +0.317 C ATOM 12 O LIG 1 -5.392 -2.596 0.586 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.640 -2.500 2.083 0.00 0.00 -0.444 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.148 -1.323 1.435 0.00 0.00 +0.235 C BRANCH 14 18 ATOM 15 C LIG 1 1.120 -1.178 1.842 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.545 -1.819 0.745 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.842 -1.866 0.613 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -1.655 -1.272 1.578 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -1.081 -0.631 2.675 0.00 0.00 -0.001 A ATOM 20 C LIG 1 0.307 -0.584 2.808 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 21 ATOM 21 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 22 23 ATOM 23 C LIG 1 0.625 -6.449 1.954 0.00 0.00 +0.088 C ATOM 24 C LIG 1 2.111 -6.381 1.632 0.00 0.00 -0.015 A ATOM 25 C LIG 1 2.751 -5.428 2.456 0.00 0.00 -0.004 A ATOM 26 C LIG 1 1.765 -4.829 3.329 0.00 0.00 -0.004 A ATOM 27 C LIG 1 1.898 -3.854 4.304 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.756 -3.459 5.008 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.495 -4.037 4.735 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -0.629 -5.019 3.753 0.00 0.00 -0.004 A ATOM 31 C LIG 1 4.113 -5.201 2.344 0.00 0.00 -0.000 A ATOM 32 C LIG 1 4.833 -5.939 1.401 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.194 -6.888 0.587 0.00 0.00 -0.000 A ATOM 34 C LIG 1 2.822 -7.118 0.699 0.00 0.00 -0.004 A ATOM 35 C LIG 1 0.503 -5.404 3.054 0.00 0.00 -0.015 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 11 ENDMDL MODEL 1668 REMARK Name = DCSD001851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 6 7 ATOM 7 C LIG 1 -5.125 -9.511 0.992 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 -4.923 -10.745 1.167 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -5.978 -8.755 1.542 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -5.012 -8.180 -1.196 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 C LIG 1 -5.803 -9.215 -2.002 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 -6.542 -8.584 -3.160 0.00 0.00 +0.317 C ATOM 13 O LIG 1 -6.538 -7.392 -3.434 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.205 -9.562 -3.846 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 -7.953 -9.118 -4.983 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 21 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 22 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 1669 REMARK Name = DCSD001852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.304 -2.988 -2.605 0.00 0.00 -0.068 NA ATOM 2 H LIG 1 0.013 -3.499 -1.750 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 -0.610 -1.599 -3.033 0.00 0.00 +0.077 S ATOM 4 O LIG 1 -0.960 -1.654 -4.440 0.00 0.00 -0.152 OA ATOM 5 O LIG 1 -1.638 -1.390 -2.032 0.00 0.00 -0.152 OA BRANCH 3 11 ATOM 6 C LIG 1 2.345 1.056 -3.793 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.495 1.705 -2.567 0.00 0.00 -0.022 A ATOM 8 C LIG 1 3.510 2.786 -2.414 0.00 0.00 +0.031 C ATOM 9 C LIG 1 1.694 1.342 -1.484 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.745 0.330 -1.626 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.595 -0.319 -2.852 0.00 0.00 +0.123 A ATOM 12 C LIG 1 1.396 0.045 -3.935 0.00 0.00 +0.020 A ENDBRANCH 3 11 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 1.033 -3.735 -3.606 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LIG 1 0.102 -4.765 -4.272 0.00 0.00 +0.382 C ATOM 15 O LIG 1 -0.113 -4.555 -5.502 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -0.342 -5.685 -3.531 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 2.299 -4.366 -3.009 0.00 0.00 +0.043 C BRANCH 17 18 ATOM 18 C LIG 1 3.411 -3.355 -2.725 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 4.678 -3.908 -2.064 0.00 0.00 +0.365 C ATOM 20 O LIG 1 4.693 -5.166 -1.938 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 5.555 -3.060 -1.740 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 7 ENDMDL MODEL 1670 REMARK Name = DCSD001854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.383 -0.513 -1.403 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LYS A 1 2.897 0.928 -1.572 0.00 0.00 +0.382 C ATOM 3 OXT LYS A 1 3.294 1.511 -0.524 0.00 0.00 -0.244 OA ATOM 4 O LYS A 1 2.851 1.363 -2.759 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LYS A 1 3.247 -1.432 -2.109 0.00 0.00 -0.121 NA ATOM 6 H1 LYS A 1 4.226 -1.221 -2.177 0.00 0.00 +0.000 HD ATOM 7 H2 LYS A 1 2.898 -2.346 -2.336 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LYS A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 9 10 ATOM 10 CD LYS A 1 -1.474 0.074 -1.574 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 CE LYS A 1 -2.464 0.932 -0.792 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 NZ LYS A 1 -3.817 0.767 -1.248 0.00 0.00 -0.131 NA ATOM 13 HZ1 LYS A 1 -4.577 0.940 -0.607 0.00 0.00 +0.000 HD ATOM 14 HZ2 LYS A 1 -3.997 0.684 -2.236 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 1671 REMARK Name = DCSD001855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.337 C ATOM 2 O LIG 1 -1.103 -0.343 3.599 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.448 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.490 -0.059 0.975 0.00 0.00 +0.209 C ATOM 5 C LIG 1 0.167 0.027 -0.386 0.00 0.00 +0.051 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.218 C BRANCH 6 7 ATOM 7 N LIG 1 0.715 -0.957 5.559 0.00 0.00 -0.119 NA ATOM 8 H LIG 1 1.247 -1.514 6.212 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.001 -0.329 5.898 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1672 REMARK Name = DCSD001856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.954 0.671 -0.784 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 3 O LIG 1 -1.979 -1.294 -1.999 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 5 N LIG 1 0.277 -2.148 -0.899 0.00 0.00 -0.208 NA ATOM 6 H LIG 1 -0.515 -2.688 -1.257 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.177 -1.886 -2.017 0.00 0.00 +0.089 C ATOM 8 C LIG 1 1.930 -0.654 -1.558 0.00 0.00 +0.021 C ATOM 9 C LIG 1 0.896 0.149 -0.779 0.00 0.00 +0.030 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -3.166 1.087 -1.421 0.00 0.00 +0.235 C BRANCH 10 14 ATOM 11 C LIG 1 -4.294 4.939 0.095 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.469 4.844 -1.026 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.103 3.592 -1.518 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -3.561 2.434 -0.890 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.386 2.529 0.231 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -4.752 3.781 0.723 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1673 REMARK Name = DCSD001857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 2 N LIG 1 0.803 0.116 -0.877 0.00 0.00 -0.208 NA ATOM 3 H LIG 1 0.559 0.441 -1.815 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.727 1.262 0.024 0.00 0.00 +0.089 C ATOM 5 C LIG 1 0.507 0.613 1.374 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.369 -0.596 1.070 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 8 O LIG 1 -1.584 0.343 -2.008 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.455 -1.403 -0.771 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.726 -1.225 -1.406 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 2 ENDMDL MODEL 1674 REMARK Name = DCSD001858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N SER A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 2 H SER A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA SER A 1 -3.082 0.695 5.078 0.00 0.00 +0.234 C BRANCH 5 6 ATOM 6 C SER A 1 -3.031 1.165 6.544 0.00 0.00 +0.387 C ATOM 7 OXT SER A 1 -4.139 1.254 7.143 0.00 0.00 -0.244 OA ATOM 8 O SER A 1 -1.870 1.426 6.975 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB SER A 1 -4.245 -0.225 4.716 0.00 0.00 +0.215 C BRANCH 9 10 ATOM 10 OG SER A 1 -4.205 -1.431 5.472 0.00 0.00 -0.218 OA ATOM 11 H SER A 1 -4.262 -1.175 6.406 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 1675 REMARK Name = DCSD001861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N SER A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.156 N ATOM 19 H SER A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA SER A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.234 C BRANCH 20 21 ATOM 21 C SER A 1 -4.612 -5.789 -3.281 0.00 0.00 +0.387 C ATOM 22 OXT SER A 1 -5.655 -6.181 -3.874 0.00 0.00 -0.244 OA ATOM 23 O SER A 1 -4.010 -4.680 -3.380 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB SER A 1 -4.903 -7.795 -1.656 0.00 0.00 +0.215 C BRANCH 24 25 ATOM 25 OG SER A 1 -5.888 -7.137 -0.868 0.00 0.00 -0.218 OA ATOM 26 H SER A 1 -6.383 -6.557 -1.468 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 1676 REMARK Name = DCSD001862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 5 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.230 C BRANCH 6 7 ATOM 7 C UNK A 1 -6.155 -5.877 1.418 0.00 0.00 +0.387 C ATOM 8 O UNK A 1 -7.352 -5.897 1.020 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -5.709 -5.888 2.603 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C UNK A 1 -5.442 -6.441 -1.015 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 O UNK A 1 -5.717 -7.830 -0.875 0.00 0.00 -0.356 OA BRANCH 11 12 ATOM 12 C UNK A 1 -6.062 -8.420 -2.120 0.00 0.00 +0.093 C ATOM 13 C UNK A 1 -7.317 -7.731 -2.654 0.00 0.00 +0.030 C ATOM 14 C UNK A 1 -6.329 -9.903 -1.869 0.00 0.00 +0.030 C ATOM 15 C UNK A 1 -4.891 -8.241 -3.085 0.00 0.00 +0.030 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 1677 REMARK Name = DCSD001863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.163 0.438 -2.958 0.00 0.00 -0.106 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.027 1.000 -4.160 0.00 0.00 +0.062 C ATOM 3 C LIG 1 -1.244 1.645 -3.697 0.00 0.00 +0.122 C ATOM 4 CL LIG 1 -2.090 0.619 -2.513 0.00 0.00 -0.077 Cl ATOM 5 C LIG 1 -2.207 1.866 -4.832 0.00 0.00 +0.287 C ATOM 6 O LIG 1 -3.358 2.262 -4.717 0.00 0.00 -0.265 OA ATOM 7 N LIG 1 -1.710 1.630 -6.308 0.00 0.00 -0.220 N ATOM 8 N LIG 1 -0.496 1.132 -6.525 0.00 0.00 -0.165 NA ATOM 9 C LIG 1 0.298 0.798 -5.461 0.00 0.00 +0.127 C BRANCH 7 10 ATOM 10 C LIG 1 -2.594 1.967 -7.423 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -3.863 1.127 -7.283 0.00 0.00 +0.025 C ATOM 12 C LIG 1 -1.852 1.635 -8.718 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -2.912 3.460 -7.339 0.00 0.00 +0.025 C ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 2.196 1.912 -2.829 0.00 0.00 +0.088 C BRANCH 14 16 ATOM 15 C LIG 1 3.041 1.810 -0.466 0.00 0.00 -0.004 A ATOM 16 C LIG 1 3.309 1.740 -1.833 0.00 0.00 -0.011 A ATOM 17 C LIG 1 4.611 1.509 -2.277 0.00 0.00 -0.004 A ATOM 18 C LIG 1 5.645 1.349 -1.355 0.00 0.00 -0.005 A ATOM 19 C LIG 1 5.377 1.419 0.012 0.00 0.00 -0.023 A ATOM 20 C LIG 1 4.075 1.650 0.457 0.00 0.00 -0.005 A BRANCH 19 21 ATOM 21 C LIG 1 6.482 1.250 1.000 0.00 0.00 +0.019 C ATOM 22 C LIG 1 7.899 0.997 0.385 0.00 0.00 +0.004 C ATOM 23 C LIG 1 6.639 2.517 1.897 0.00 0.00 +0.004 C ATOM 24 C LIG 1 6.217 0.035 1.943 0.00 0.00 +0.004 C ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 1678 REMARK Name = DCSD001864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 1.460 -3.916 0.00 0.00 +0.386 C ATOM 2 F LIG 1 4.176 1.650 -4.724 0.00 0.00 -0.192 F ATOM 3 F LIG 1 2.564 2.701 -3.722 0.00 0.00 -0.192 F ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 3.598 0.959 -2.567 0.00 0.00 +0.400 C ATOM 5 F LIG 1 2.569 0.919 -1.687 0.00 0.00 -0.190 F ATOM 6 F LIG 1 4.455 1.913 -2.098 0.00 0.00 -0.190 F BRANCH 4 7 ATOM 7 C LIG 1 4.324 -0.381 -2.577 0.00 0.00 +0.446 C ATOM 8 F LIG 1 5.359 -0.309 -3.459 0.00 0.00 -0.173 F ATOM 9 F LIG 1 3.501 -1.355 -3.042 0.00 0.00 -0.173 F BRANCH 7 10 ATOM 10 S LIG 1 4.983 -0.876 -0.981 0.00 0.00 +0.118 S ATOM 11 O LIG 1 6.014 0.080 -0.623 0.00 0.00 -0.151 OA ATOM 12 O LIG 1 3.866 -1.109 -0.086 0.00 0.00 -0.151 OA BRANCH 10 13 ATOM 13 N LIG 1 5.708 -2.374 -1.339 0.00 0.00 -0.077 NA ATOM 14 H LIG 1 6.694 -2.361 -1.630 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 5.425 -4.790 -1.586 0.00 0.00 +0.022 C ATOM 16 C LIG 1 4.910 -3.442 -1.964 0.00 0.00 +0.115 C ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 2.088 0.622 -4.697 0.00 0.00 +0.384 C ATOM 18 F LIG 1 1.867 1.250 -5.887 0.00 0.00 -0.192 F ATOM 19 F LIG 1 2.679 -0.562 -5.027 0.00 0.00 -0.192 F BRANCH 17 20 ATOM 20 C LIG 1 0.742 0.306 -4.059 0.00 0.00 +0.384 C ATOM 21 F LIG 1 0.063 -0.513 -4.913 0.00 0.00 -0.192 F ATOM 22 F LIG 1 0.956 -0.445 -2.943 0.00 0.00 -0.192 F BRANCH 20 23 ATOM 23 C LIG 1 -0.174 1.458 -3.669 0.00 0.00 +0.387 C ATOM 24 F LIG 1 0.435 2.194 -2.698 0.00 0.00 -0.192 F ATOM 25 F LIG 1 -1.277 0.914 -3.074 0.00 0.00 -0.192 F BRANCH 23 26 ATOM 26 C LIG 1 -0.655 2.419 -4.746 0.00 0.00 +0.409 C ATOM 27 F LIG 1 -1.441 3.354 -4.136 0.00 0.00 -0.189 F ATOM 28 F LIG 1 0.397 3.100 -5.265 0.00 0.00 -0.189 F BRANCH 26 29 ATOM 29 C LIG 1 -1.455 1.820 -5.876 0.00 0.00 +0.460 C ATOM 30 F LIG 1 -1.805 2.758 -6.782 0.00 0.00 -0.165 F ATOM 31 F LIG 1 -0.725 0.881 -6.521 0.00 0.00 -0.165 F ATOM 32 F LIG 1 -2.581 1.221 -5.440 0.00 0.00 -0.165 F ENDBRANCH 26 29 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1679 REMARK Name = DCSD001865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.197 0.939 -0.538 0.00 0.00 -0.183 N ATOM 2 C LIG 1 0.221 1.531 0.733 0.00 0.00 +0.215 C ATOM 3 C LIG 1 0.393 0.315 1.661 0.00 0.00 +0.288 C ATOM 4 N LIG 1 0.222 -0.794 0.749 0.00 0.00 +0.094 N ATOM 5 C LIG 1 -0.145 -0.453 -0.539 0.00 0.00 +0.475 C ATOM 6 N LIG 1 -0.388 -1.218 -1.556 0.00 0.00 +0.126 NA ATOM 7 H LIG 1 -0.275 -2.195 -1.271 0.00 0.00 +0.000 HD ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.361 -2.061 1.161 0.00 0.00 +0.228 N ATOM 9 O LIG 1 0.694 -2.223 2.341 0.00 0.00 +0.082 OA ATOM 10 O LIG 1 0.141 -2.941 0.320 0.00 0.00 -0.543 OA ENDBRANCH 4 8 BRANCH 1 11 ATOM 11 C LIG 1 -0.422 1.777 -1.691 0.00 0.00 +0.196 C BRANCH 11 13 ATOM 12 C LIG 1 -2.936 1.706 -1.590 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.764 1.526 -2.315 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -1.873 1.107 -3.631 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -3.049 0.863 -4.253 0.00 0.00 -0.233 NA ATOM 16 C LIG 1 -4.167 1.050 -3.516 0.00 0.00 +0.138 A ATOM 17 CL LIG 1 -5.636 0.731 -4.343 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 -4.165 1.466 -2.195 0.00 0.00 +0.031 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1680 REMARK Name = DCSD001866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.108 -0.429 0.050 0.00 0.00 +0.180 C ATOM 2 N LIG 1 0.626 -0.441 -1.240 0.00 0.00 -0.153 NA ATOM 3 N LIG 1 -0.670 -0.074 -1.164 0.00 0.00 -0.210 N ATOM 4 C LIG 1 -1.100 0.241 0.231 0.00 0.00 +0.182 C ATOM 5 C LIG 1 0.185 -0.068 0.955 0.00 0.00 +0.128 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.490 -0.031 -2.280 0.00 0.00 +0.105 A ATOM 7 C LIG 1 -1.691 -1.182 -3.042 0.00 0.00 +0.076 A ATOM 8 CL LIG 1 -0.948 -2.697 -2.650 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -2.514 -1.139 -4.167 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.137 0.056 -4.530 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -2.936 1.206 -3.768 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -2.112 1.163 -2.643 0.00 0.00 +0.076 A ATOM 13 CL LIG 1 -1.904 2.629 -1.744 0.00 0.00 -0.081 Cl BRANCH 10 14 ATOM 14 C LIG 1 -4.019 0.101 -5.732 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -5.078 -0.755 -5.638 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.379 -0.233 -6.892 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.562 1.332 -5.966 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 3 6 BRANCH 4 18 ATOM 18 N LIG 1 -2.230 -0.540 0.720 0.00 0.00 -0.106 NA ATOM 19 H LIG 1 -2.323 -0.669 1.706 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -2.974 -0.742 0.086 0.00 0.00 +0.000 HD ENDBRANCH 4 18 BRANCH 1 21 ATOM 21 C LIG 1 2.450 -0.788 0.330 0.00 0.00 +0.122 C ATOM 22 N LIG 1 3.548 -1.083 0.559 0.00 0.00 -0.189 NA ENDBRANCH 1 21 BRANCH 5 23 ATOM 23 S LIG 1 0.454 0.013 2.693 0.00 0.00 +0.164 S ATOM 24 O LIG 1 -0.901 -0.069 3.343 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 C LIG 1 1.003 1.726 2.781 0.00 0.00 +0.477 C ATOM 26 F LIG 1 2.120 1.929 2.042 0.00 0.00 -0.158 F ATOM 27 F LIG 1 1.296 2.095 4.052 0.00 0.00 -0.158 F ATOM 28 F LIG 1 0.055 2.581 2.328 0.00 0.00 -0.158 F ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 1681 REMARK Name = DCSD001867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.281 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.240 0.096 0.779 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.319 -0.479 0.106 0.00 0.00 +0.145 A ATOM 5 C LIG 1 2.920 -1.632 0.608 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.443 -2.212 1.784 0.00 0.00 +0.003 A ATOM 7 C LIG 1 1.365 -1.638 2.457 0.00 0.00 +0.001 A BRANCH 4 8 ATOM 8 O LIG 1 2.784 0.087 -1.041 0.00 0.00 -0.454 OA BRANCH 8 9 ATOM 9 C LIG 1 2.949 1.462 -1.060 0.00 0.00 +0.145 A ATOM 10 C LIG 1 2.508 2.203 -2.156 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.676 3.587 -2.176 0.00 0.00 +0.003 A ATOM 12 C LIG 1 3.284 4.231 -1.099 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.725 3.491 -0.002 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.558 2.107 0.018 0.00 0.00 +0.037 A ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.525 -0.803 2.827 0.00 0.00 +0.122 C ATOM 16 N LIG 1 -2.412 -1.543 2.939 0.00 0.00 -0.192 NA ENDBRANCH 1 15 BRANCH 1 17 ATOM 17 O LIG 1 0.028 0.584 3.969 0.00 0.00 -0.432 OA BRANCH 17 18 ATOM 18 C LIG 1 0.501 1.861 4.013 0.00 0.00 +0.318 C ATOM 19 O LIG 1 0.599 2.635 3.071 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 C LIG 1 0.897 2.198 5.419 0.00 0.00 +0.103 C ATOM 21 C LIG 1 2.264 1.846 5.929 0.00 0.00 +0.015 C ATOM 22 C LIG 1 2.368 1.379 7.343 0.00 0.00 +0.001 C ATOM 23 C LIG 1 3.231 1.181 5.010 0.00 0.00 +0.001 C ATOM 24 C LIG 1 1.914 3.277 5.643 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 1.704 4.217 6.734 0.00 0.00 -0.013 C ATOM 26 C LIG 1 2.626 4.949 7.383 0.00 0.00 +0.065 C ATOM 27 BR LIG 1 4.459 4.921 7.010 0.00 0.00 -0.042 Br ATOM 28 BR LIG 1 2.116 6.105 8.773 0.00 0.00 -0.042 Br ENDBRANCH 24 25 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1682 REMARK Name = DCSD001868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.041 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.184 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.173 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.897 -2.235 2.695 0.00 0.00 -0.406 OA BRANCH 7 8 ATOM 8 C LIG 1 4.955 -1.370 3.031 0.00 0.00 +0.426 C ATOM 9 O LIG 1 4.983 -0.179 2.734 0.00 0.00 -0.224 OA ATOM 10 N LIG 1 5.935 -2.047 3.728 0.00 0.00 -0.167 N ATOM 11 H LIG 1 5.797 -3.036 3.912 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 7.147 -1.425 4.210 0.00 0.00 +0.142 C ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 O LIG 1 1.747 -1.092 4.037 0.00 0.00 -0.476 OA BRANCH 13 14 ATOM 14 C LIG 1 0.635 -1.754 4.636 0.00 0.00 +0.166 C ATOM 15 C LIG 1 -0.162 -0.751 5.457 0.00 0.00 +0.047 C ATOM 16 C LIG 1 1.139 -2.910 5.486 0.00 0.00 +0.047 C ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 1683 REMARK Name = DCSD001869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.946 1.186 1.555 0.00 0.00 +0.317 C ENDROOT BRANCH 1 9 ATOM 2 C LIG 1 -2.904 -0.567 -0.946 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -2.522 -1.703 -1.821 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -1.519 -1.258 -2.898 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -0.453 -0.302 -2.341 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -1.072 0.955 -1.706 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -4.032 -0.523 -0.007 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -4.807 -1.444 0.190 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -3.998 0.727 0.560 0.00 0.00 -0.184 N ATOM 10 C LIG 1 -2.957 1.474 0.067 0.00 0.00 +0.253 C ATOM 11 O LIG 1 -2.617 2.612 0.337 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 -2.274 0.610 -0.907 0.00 0.00 +0.032 C ENDBRANCH 1 9 BRANCH 1 13 ATOM 13 O LIG 1 -6.051 1.795 0.884 0.00 0.00 -0.426 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.047 2.247 1.694 0.00 0.00 +0.318 C ATOM 15 O LIG 1 -7.088 2.184 2.915 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.148 2.863 0.910 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -9.249 2.013 0.348 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -9.153 0.538 0.558 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -9.855 2.384 -0.964 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -9.521 2.917 1.514 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -10.311 4.126 1.340 0.00 0.00 -0.034 C ATOM 22 C LIG 1 -11.651 4.250 1.393 0.00 0.00 -0.048 C ATOM 23 C LIG 1 -12.586 3.103 1.655 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -12.318 5.582 1.190 0.00 0.00 +0.026 C ENDBRANCH 20 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1684 REMARK Name = DCSD001870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 0.131 -1.213 0.221 0.00 0.00 +0.368 P ATOM 2 O LIG 1 -0.843 -2.309 -0.130 0.00 0.00 -0.255 OA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -1.658 0.817 0.538 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.334 0.182 1.342 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.512 0.352 -0.083 0.00 0.00 -0.124 N ATOM 6 H LIG 1 -0.032 0.958 -0.743 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.019 2.212 0.109 0.00 0.00 +0.097 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 S LIG 1 1.890 -1.456 -0.910 0.00 0.00 -0.037 S ATOM 9 C LIG 1 2.482 -3.116 -0.524 0.00 0.00 +0.080 C ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 O LIG 1 0.482 -1.236 1.809 0.00 0.00 -0.289 OA ATOM 11 C LIG 1 1.409 -0.310 2.347 0.00 0.00 +0.184 C ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1685 REMARK Name = DCSD001871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.090 -2.106 0.162 0.00 0.00 +0.318 C ATOM 2 O LIG 1 -2.617 -1.676 -0.882 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -4.508 -1.885 0.594 0.00 0.00 +0.103 C ATOM 4 C LIG 1 -4.857 -0.741 1.501 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -5.896 -0.986 2.543 0.00 0.00 +0.001 C ATOM 6 C LIG 1 -3.776 0.188 1.944 0.00 0.00 +0.001 C ATOM 7 C LIG 1 -5.250 -0.698 0.053 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -6.642 -0.866 -0.337 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -7.588 0.081 -0.421 0.00 0.00 +0.111 C ATOM 10 CL LIG 1 -7.271 1.738 -0.056 0.00 0.00 -0.070 Cl ATOM 11 CL LIG 1 -9.196 -0.331 -0.907 0.00 0.00 -0.070 Cl ENDBRANCH 7 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 -2.432 -2.847 1.101 0.00 0.00 -0.438 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.065 -3.134 0.814 0.00 0.00 +0.237 C BRANCH 13 15 ATOM 14 C LIG 1 -0.413 -5.495 1.881 0.00 0.00 -0.011 C ATOM 15 C LIG 1 -0.706 -4.433 1.403 0.00 0.00 -0.035 C ENDBRANCH 13 15 BRANCH 13 16 ATOM 16 C LIG 1 -0.191 -2.016 1.399 0.00 0.00 +0.079 C BRANCH 16 17 ATOM 17 C LIG 1 1.286 -2.214 1.122 0.00 0.00 -0.044 C ATOM 18 C LIG 1 1.655 -2.364 -0.332 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.238 -2.300 2.072 0.00 0.00 -0.034 C BRANCH 19 20 ATOM 20 C LIG 1 3.708 -2.540 1.880 0.00 0.00 +0.025 C ATOM 21 C LIG 1 4.465 -1.231 1.719 0.00 0.00 +0.005 C ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1686 REMARK Name = DCSD001872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.986 -2.287 2.740 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.904 -3.541 3.017 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 4.995 -1.564 3.080 0.00 0.00 +0.000 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.732 -1.086 4.149 0.00 0.00 +0.000 C ATOM 11 O LIG 1 2.248 -0.101 4.795 0.00 0.00 -0.500 OA ATOM 12 O LIG 1 1.159 -2.078 4.735 0.00 0.00 -0.500 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1687 REMARK Name = DCSD001873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.242 -0.113 0.00 0.00 +0.281 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.495 -2.165 1.824 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.417 -1.591 2.499 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.765 -0.484 1.957 0.00 0.00 +0.174 A ATOM 6 F LIG 1 -0.272 0.070 2.599 0.00 0.00 -0.201 F ATOM 7 C LIG 1 1.191 0.050 0.741 0.00 0.00 +0.033 A ATOM 8 C LIG 1 2.269 -0.523 0.066 0.00 0.00 +0.003 A BRANCH 4 9 ATOM 9 O LIG 1 1.002 -2.114 3.685 0.00 0.00 -0.451 OA BRANCH 9 10 ATOM 10 C LIG 1 1.911 -2.142 4.729 0.00 0.00 +0.145 A ATOM 11 C LIG 1 2.040 -3.291 5.510 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.954 -3.319 6.563 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.738 -2.198 6.836 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.609 -1.050 6.056 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.695 -1.021 5.003 0.00 0.00 +0.037 A ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 3.719 -2.693 -1.474 0.00 0.00 +0.122 C ATOM 17 N LIG 1 3.429 -3.046 -2.541 0.00 0.00 -0.192 NA ENDBRANCH 1 16 BRANCH 1 18 ATOM 18 O LIG 1 5.156 -1.304 -0.191 0.00 0.00 -0.432 OA BRANCH 18 19 ATOM 19 C LIG 1 6.029 -1.332 0.854 0.00 0.00 +0.318 C ATOM 20 O LIG 1 5.973 -2.068 1.830 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 C LIG 1 7.099 -0.305 0.638 0.00 0.00 +0.103 C ATOM 22 C LIG 1 6.885 1.118 1.065 0.00 0.00 +0.015 C ATOM 23 C LIG 1 7.427 2.188 0.178 0.00 0.00 +0.001 C ATOM 24 C LIG 1 5.603 1.490 1.732 0.00 0.00 +0.001 C ATOM 25 C LIG 1 7.829 0.238 1.831 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 9.267 0.440 1.734 0.00 0.00 -0.003 C ATOM 27 C LIG 1 10.027 1.276 2.458 0.00 0.00 +0.111 C ATOM 28 CL LIG 1 9.365 2.297 3.684 0.00 0.00 -0.070 Cl ATOM 29 CL LIG 1 11.732 1.368 2.183 0.00 0.00 -0.070 Cl ENDBRANCH 25 26 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 1688 REMARK Name = DCSD001875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.027 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 4.228 -2.321 -0.291 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.078 A ATOM 5 CL LIG 1 4.159 -2.389 2.915 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.131 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.213 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.098 A ATOM 9 CL LIG 1 -0.460 0.264 -0.358 0.00 0.00 -0.079 Cl ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.728 -1.087 4.153 0.00 0.00 +0.392 C ATOM 11 O LIG 1 1.154 -2.078 4.733 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.244 -0.102 4.797 0.00 0.00 -0.240 OA ENDBRANCH 6 10 BRANCH 7 13 ATOM 13 O LIG 1 -0.290 0.076 2.618 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 -0.923 0.445 1.984 0.00 0.00 +0.000 HD ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 1689 REMARK Name = DCSD001876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.078 A ATOM 2 C LIG 1 0.464 -0.952 6.280 0.00 0.00 +0.202 A ATOM 3 C LIG 1 -0.705 -0.646 6.979 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -1.821 -0.167 6.294 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -1.770 0.006 4.911 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -0.602 -0.299 4.213 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.199 C ATOM 8 O LIG 1 1.871 -2.256 3.695 0.00 0.00 -0.286 OA BRANCH 7 12 ATOM 9 C LIG 1 4.802 1.768 3.420 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.664 2.123 4.145 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.663 1.181 4.378 0.00 0.00 +0.003 A ATOM 12 C LIG 1 2.799 -0.118 3.886 0.00 0.00 +0.039 A ATOM 13 C LIG 1 3.937 -0.473 3.162 0.00 0.00 +0.003 A ATOM 14 C LIG 1 4.938 0.469 2.929 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 1.544 -1.419 6.968 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 2.280 -1.588 6.359 0.00 0.00 +0.000 HD ENDBRANCH 2 15 BRANCH 4 17 ATOM 17 O LIG 1 -2.962 0.130 6.975 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -4.066 0.614 6.212 0.00 0.00 +0.253 C ENDBRANCH 4 17 TORSDOF 4 ENDMDL MODEL 1690 REMARK Name = DCSD001877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.021 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.374 0.121 2.666 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.664 1.978 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.389 0.087 3.954 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 1 10 ATOM 10 C LIG 1 3.986 -2.288 2.773 0.00 0.00 +0.043 C BRANCH 10 11 ATOM 11 C LIG 1 3.772 -3.782 3.056 0.00 0.00 +0.110 C BRANCH 11 12 ATOM 12 C LIG 1 4.870 -4.359 3.847 0.00 0.00 +0.073 C ATOM 13 N LIG 1 5.735 -4.814 4.472 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1691 REMARK Name = DCSD001878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.084 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.202 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.084 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.202 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.974 -2.191 -0.049 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.860 -2.097 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.757 -1.099 4.036 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 2.544 -1.544 4.390 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.204 0.117 -0.142 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -0.032 0.052 -1.095 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 1692 REMARK Name = DCSD001879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.816 -1.316 0.239 0.00 0.00 +0.000 A ATOM 2 C LIG 1 5.424 -1.232 0.376 0.00 0.00 +0.003 A ATOM 3 C LIG 1 4.718 -0.316 -0.427 0.00 0.00 +0.037 A ATOM 4 C LIG 1 5.437 0.468 -1.324 0.00 0.00 +0.145 A ATOM 5 O LIG 1 4.599 1.291 -2.013 0.00 0.00 -0.454 OA ATOM 6 C LIG 1 3.336 1.044 -1.567 0.00 0.00 +0.145 A ATOM 7 C LIG 1 2.180 1.678 -2.019 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.978 1.277 -1.429 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.950 0.291 -0.441 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.129 -0.329 -0.006 0.00 0.00 +0.003 A ATOM 11 C LIG 1 6.821 0.407 -1.482 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.352 0.058 -0.585 0.00 0.00 +0.037 A ATOM 13 C LIG 1 7.500 -0.510 -0.674 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 1693 REMARK Name = DCSD001880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.007 -0.479 0.605 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.860 -0.878 1.641 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.229 NA ATOM 5 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.140 A ATOM 6 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.229 N ATOM 7 H LIG 1 -0.153 -1.207 4.907 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 2.067 -1.941 6.388 0.00 0.00 +0.074 C ATOM 9 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 1694 REMARK Name = DCSD001881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.173 -1.519 -1.444 0.00 0.00 +0.574 C ATOM 2 N LIG 1 0.071 -1.849 -2.768 0.00 0.00 +0.139 N ATOM 3 H LIG 1 -0.172 -2.766 -3.136 0.00 0.00 +0.139 HD ATOM 4 H LIG 1 0.500 -1.184 -3.407 0.00 0.00 +0.139 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.759 -2.445 -0.594 0.00 0.00 +0.139 N ATOM 6 H LIG 1 -1.018 -3.372 -0.923 0.00 0.00 +0.592 HD ATOM 7 H LIG 1 -0.947 -2.222 0.381 0.00 0.00 -0.198 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.169 -0.261 -0.968 0.00 0.00 +0.139 N ATOM 9 H LIG 1 0.599 0.432 -1.575 0.00 0.00 -0.198 HD ATOM 10 H LIG 1 -0.002 0.001 -0.001 0.00 0.00 -0.198 HD ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 1695 REMARK Name = DCSD001883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 4 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.031 C ATOM 5 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.097 C ATOM 6 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 8 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.002 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 4.906 -2.090 -3.107 0.00 0.00 +0.210 C BRANCH 10 11 ATOM 11 O LIG 1 6.085 -2.015 -3.892 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 6.223 -2.894 -4.280 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1696 REMARK Name = DCSD001884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.975 -2.280 2.726 0.00 0.00 +0.234 C ATOM 8 O LIG 1 5.131 -2.314 2.298 0.00 0.00 -0.283 OA ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 C LIG 1 1.726 -1.085 4.131 0.00 0.00 +0.234 C ATOM 10 O LIG 1 0.660 -1.107 4.749 0.00 0.00 -0.283 OA ENDBRANCH 4 9 TORSDOF 2 ENDMDL MODEL 1697 REMARK Name = DCSD001885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.412 -0.452 3.175 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.239 -0.287 2.162 0.00 0.00 +0.027 C ATOM 3 C LIG 1 0.753 -1.465 2.216 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.534 1.017 2.447 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -0.800 -0.192 0.725 0.00 0.00 +0.002 C ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -2.440 0.697 3.138 0.00 0.00 +0.382 C ATOM 7 OXT LIG 1 -3.624 0.368 2.845 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -1.965 1.840 3.395 0.00 0.00 -0.244 OA ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 N LIG 1 -0.941 -0.671 4.528 0.00 0.00 -0.121 NA ATOM 10 H1 LIG 1 -1.566 -0.485 5.290 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 -0.093 -1.187 4.664 0.00 0.00 +0.000 HD ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1698 REMARK Name = DCSD001886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 0.970 1.513 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.857 0.293 2.153 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.046 0.650 3.629 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.280 -0.044 4.214 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -2.487 0.340 5.681 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -3.723 -0.310 6.311 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -3.972 0.133 7.756 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -5.205 -0.536 8.359 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -5.152 -2.062 8.499 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -4.016 -2.566 8.712 0.00 0.00 -0.500 OA ATOM 11 O LIG 1 -6.277 -2.632 8.398 0.00 0.00 -0.500 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 0.590 0.556 0.058 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.835 1.241 -0.520 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 2.108 0.820 -1.970 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 O LIG 1 0.959 1.127 -2.756 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 0.835 2.088 -2.699 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.332 1.560 -2.525 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.686 1.228 -3.981 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 4.846 2.028 -4.581 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 5.240 1.653 -6.013 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 6.370 2.515 -6.577 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.661 2.167 -8.028 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 17 ENDMDL MODEL 1699 REMARK Name = DCSD001887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.043 6.294 0.00 0.00 +0.087 A ATOM 2 N LIG 1 3.537 -2.260 5.059 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 4.401 -2.033 4.051 0.00 0.00 +0.241 A ATOM 4 N LIG 1 5.678 -1.619 4.159 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 6.108 -1.421 5.422 0.00 0.00 +0.103 A ATOM 6 C LIG 1 5.323 -1.619 6.539 0.00 0.00 +0.040 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.046 -1.832 8.527 0.00 0.00 +0.021 A ATOM 8 C LIG 1 1.411 -2.798 9.451 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.561 -3.506 9.390 0.00 0.00 -0.242 NA ATOM 10 C LIG 1 3.382 -3.230 8.352 0.00 0.00 +0.100 A ATOM 11 C LIG 1 3.109 -2.285 7.377 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.916 -1.577 7.473 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 N LIG 1 3.918 -2.249 2.748 0.00 0.00 -0.178 N ATOM 14 H LIG 1 4.601 -2.066 2.020 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 2.666 -2.674 2.251 0.00 0.00 +0.076 A ATOM 16 C LIG 1 2.578 -3.388 1.056 0.00 0.00 -0.006 A ATOM 17 C LIG 1 3.800 -3.727 0.266 0.00 0.00 +0.032 C ATOM 18 C LIG 1 1.333 -3.799 0.580 0.00 0.00 +0.003 A ATOM 19 C LIG 1 0.176 -3.496 1.299 0.00 0.00 +0.075 A ATOM 20 C LIG 1 0.265 -2.781 2.493 0.00 0.00 +0.291 A ATOM 21 C LIG 1 1.510 -2.370 2.969 0.00 0.00 +0.091 A BRANCH 20 22 ATOM 22 N LIG 1 -0.913 -2.472 3.224 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -0.811 -1.829 4.296 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -2.022 -2.852 2.778 0.00 0.00 -0.576 OA ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 1700 REMARK Name = DCSD001888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.038 A ATOM 3 BR LIG 1 2.601 1.157 0.882 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.033 A ATOM 5 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.988 -2.117 4.742 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 2.063 -1.792 5.369 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 0.128 -2.946 5.221 0.00 0.00 -0.239 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 1701 REMARK Name = DCSD001889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.141 -0.646 0.402 0.00 0.00 -0.199 NA ATOM 2 H LIG 1 -1.155 -0.625 0.511 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.476 -0.786 1.714 0.00 0.00 +0.203 C BRANCH 3 4 ATOM 4 C LIG 1 0.029 0.424 2.517 0.00 0.00 +0.382 C ATOM 5 O LIG 1 0.964 1.159 2.945 0.00 0.00 -0.244 OA ATOM 6 O LIG 1 -1.220 0.539 2.667 0.00 0.00 -0.244 OA ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 0.231 -1.756 -0.460 0.00 0.00 +0.148 C BRANCH 7 8 ATOM 8 P LIG 1 -0.597 -1.293 -2.061 0.00 0.00 +0.135 P ATOM 9 O LIG 1 -2.076 -1.246 -1.692 0.00 0.00 -0.459 OA ATOM 10 O LIG 1 -0.194 -2.453 -2.965 0.00 0.00 -0.356 OA ATOM 11 O LIG 1 0.039 0.048 -2.411 0.00 0.00 -0.356 OA ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 4 ENDMDL MODEL 1702 REMARK Name = DCSD001890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 4.141 -2.380 2.927 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.566 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.057 -2.236 -0.151 0.00 0.00 +0.209 C BRANCH 9 10 ATOM 10 O LIG 1 5.191 -1.384 -0.058 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 5.904 -1.810 -0.561 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 1703 REMARK Name = DCSD001891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.505 1.915 -0.878 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.617 2.515 0.035 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.345 1.751 0.701 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.382 0.398 0.424 0.00 0.00 +0.082 A ATOM 5 C LIG 1 1.254 -0.626 0.953 0.00 0.00 +0.348 C ATOM 6 O LIG 1 0.854 -1.782 0.339 0.00 0.00 -0.386 OA ATOM 7 C LIG 1 -0.188 -1.599 -0.529 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -0.744 -2.440 -1.206 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 2.147 -0.490 1.764 0.00 0.00 -0.244 OA ATOM 10 C LIG 1 -0.484 -0.185 -0.465 0.00 0.00 +0.082 A ATOM 11 C LIG 1 -1.444 0.544 -1.138 0.00 0.00 +0.007 A ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.702 3.938 0.285 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.147 4.794 -0.726 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.208 6.142 -0.433 0.00 0.00 +0.082 A ATOM 15 C LIG 1 -1.623 7.247 -1.267 0.00 0.00 +0.348 C ATOM 16 O LIG 1 -1.487 8.357 -0.477 0.00 0.00 -0.386 OA ATOM 17 C LIG 1 -1.027 8.070 0.780 0.00 0.00 +0.348 C ATOM 18 O LIG 1 -0.814 8.851 1.685 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -2.007 7.201 -2.418 0.00 0.00 -0.244 OA ATOM 20 C LIG 1 -0.851 6.636 0.795 0.00 0.00 +0.082 A ATOM 21 C LIG 1 -0.408 5.815 1.813 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.335 4.445 1.546 0.00 0.00 +0.000 A ENDBRANCH 2 12 TORSDOF 1 ENDMDL MODEL 1704 REMARK Name = DCSD001892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.129 -0.926 -0.568 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -1.192 -1.696 -0.727 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -1.712 -2.098 0.660 0.00 0.00 +0.035 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.244 -0.916 -1.580 0.00 0.00 +0.152 C ATOM 5 C LIG 1 -1.812 -0.708 -3.038 0.00 0.00 +0.035 C ATOM 6 C LIG 1 -2.614 0.444 -0.964 0.00 0.00 +0.035 C BRANCH 4 7 ATOM 7 O LIG 1 -3.450 -1.698 -1.604 0.00 0.00 -0.223 OA ATOM 8 H LIG 1 -4.075 -1.202 -2.150 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 2 4 BRANCH 2 9 ATOM 9 O LIG 1 -0.878 -2.910 -1.429 0.00 0.00 -0.223 OA ATOM 10 H LIG 1 -0.241 -3.379 -0.874 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1705 REMARK Name = DCSD001893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.426 -2.384 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.430 -4.479 -4.638 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.350 -4.534 -3.757 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 2.221 -4.586 -5.979 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.064 -4.530 -6.456 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 15 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1706 REMARK Name = DCSD001894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.059 0.095 -0.672 0.00 0.00 -0.018 C ATOM 2 C LIG 1 0.052 -0.300 0.610 0.00 0.00 -0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.036 -0.216 -1.635 0.00 0.00 +0.093 C ATOM 4 BR LIG 1 -1.729 1.458 -2.339 0.00 0.00 -0.076 Br ENDBRANCH 1 3 BRANCH 2 5 ATOM 5 C LIG 1 1.158 -0.009 1.566 0.00 0.00 +0.093 C ATOM 6 BR LIG 1 0.447 1.074 3.015 0.00 0.00 -0.076 Br ENDBRANCH 2 5 TORSDOF 2 ENDMDL MODEL 1707 REMARK Name = DCSD001895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.285 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.146 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.193 NA ATOM 6 C LIG 1 -2.697 -1.214 3.357 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.285 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 0.965 1.703 4.062 0.00 0.00 -0.265 OA ATOM 9 H LIG 1 1.689 2.132 3.584 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 7 10 ATOM 10 O LIG 1 0.087 -0.001 -0.274 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 0.867 0.534 -0.479 0.00 0.00 +0.000 HD ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 1708 REMARK Name = DCSD001896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.164 2.644 2.812 0.00 0.00 +0.186 C ATOM 2 C LIG 1 -0.210 1.990 1.407 0.00 0.00 +0.037 C ATOM 3 C LIG 1 1.245 1.859 0.622 0.00 0.00 +0.016 C ATOM 4 C LIG 1 1.489 0.602 -0.291 0.00 0.00 +0.030 C ATOM 5 C LIG 1 1.037 -0.847 0.284 0.00 0.00 +0.016 C ATOM 6 C LIG 1 0.756 -1.901 -0.856 0.00 0.00 +0.017 C ATOM 7 C LIG 1 -0.178 -1.318 -2.059 0.00 0.00 -0.010 C ATOM 8 C LIG 1 0.008 0.079 -2.394 0.00 0.00 +0.049 C ATOM 9 CL LIG 1 -0.963 0.953 -3.482 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.246 -2.018 -2.372 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -1.929 -3.197 -1.868 0.00 0.00 +0.173 C ATOM 12 O LIG 1 -2.959 -3.673 -2.312 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -1.170 -3.704 -0.746 0.00 0.00 +0.070 C ATOM 14 C LIG 1 -0.006 -3.091 -0.344 0.00 0.00 +0.012 C ATOM 15 C LIG 1 2.105 -2.373 -1.500 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.150 -0.568 1.101 0.00 0.00 -0.004 C ATOM 17 C LIG 1 0.746 0.725 -1.552 0.00 0.00 -0.020 C ATOM 18 C LIG 1 2.157 1.869 1.781 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.661 0.600 1.559 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -1.218 2.825 0.570 0.00 0.00 +0.004 C ATOM 21 C LIG 1 1.577 2.272 2.938 0.00 0.00 +0.047 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 1.170 5.042 2.330 0.00 0.00 +0.076 C ATOM 23 C LIG 1 0.043 4.145 2.849 0.00 0.00 +0.187 C ATOM 24 O LIG 1 -0.898 4.800 3.260 0.00 0.00 -0.292 OA ENDBRANCH 1 23 BRANCH 1 25 ATOM 25 O LIG 1 -0.603 2.136 3.885 0.00 0.00 -0.449 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.233 2.559 5.118 0.00 0.00 +0.318 C ATOM 27 O LIG 1 0.659 3.310 5.464 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -1.065 2.007 6.264 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 3 ENDMDL MODEL 1709 REMARK Name = DCSD001897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.950 0.121 0.507 0.00 0.00 -0.005 C ATOM 2 C LIG 1 1.784 0.417 -0.503 0.00 0.00 -0.005 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.008 0.775 1.804 0.00 0.00 -0.031 C ATOM 4 C LIG 1 -0.359 1.129 2.436 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -1.334 -0.074 2.427 0.00 0.00 +0.004 C ATOM 6 C LIG 1 -1.006 2.292 1.649 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.209 1.548 3.924 0.00 0.00 +0.004 C ATOM 8 C LIG 1 0.954 2.498 4.139 0.00 0.00 +0.005 C ATOM 9 C LIG 1 2.256 1.832 3.720 0.00 0.00 +0.022 C ATOM 10 C LIG 1 2.185 1.075 2.409 0.00 0.00 -0.048 C ATOM 11 C LIG 1 3.560 0.720 1.892 0.00 0.00 +0.026 C ENDBRANCH 1 3 BRANCH 2 12 ATOM 12 C LIG 1 1.786 -0.196 -1.832 0.00 0.00 -0.022 C ATOM 13 C LIG 1 0.756 -1.268 -2.105 0.00 0.00 +0.031 C ATOM 14 C LIG 1 2.647 0.135 -2.819 0.00 0.00 -0.004 C BRANCH 14 15 ATOM 15 C LIG 1 2.734 -0.407 -4.162 0.00 0.00 -0.001 C ATOM 16 C LIG 1 3.646 0.015 -5.055 0.00 0.00 -0.004 C BRANCH 16 17 ATOM 17 C LIG 1 3.815 -0.468 -6.428 0.00 0.00 -0.015 C ATOM 18 C LIG 1 2.873 -1.537 -6.920 0.00 0.00 +0.031 C ATOM 19 C LIG 1 4.788 0.074 -7.185 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 5.064 -0.364 -8.622 0.00 0.00 +0.388 C ATOM 21 O LIG 1 6.216 -0.848 -8.814 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 4.102 -0.218 -9.429 0.00 0.00 -0.241 OA ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 14 15 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 1710 REMARK Name = DCSD001898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.170 -2.391 0.417 0.00 0.00 +0.284 C ATOM 2 O LIG 1 1.868 -1.522 0.928 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 1.466 -3.735 0.439 0.00 0.00 -0.084 N ATOM 4 H LIG 1 2.307 -4.072 0.895 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.837 -4.395 -0.007 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -0.538 -0.847 -0.412 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -0.099 -2.103 -0.297 0.00 0.00 +0.061 C ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1711 REMARK Name = DCSD001899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.453 -1.040 0.909 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.030 0.302 0.294 0.00 0.00 +0.000 C ATOM 3 O LIG 1 0.123 1.244 1.214 0.00 0.00 -1.000 OA ATOM 4 C LIG 1 0.955 0.655 -0.879 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.425 0.220 -0.192 0.00 0.00 +0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 1712 REMARK Name = DCSD001900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.005 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.389 0.131 2.674 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 C LIG 1 -0.090 1.601 2.963 0.00 0.00 +0.369 C ATOM 10 O LIG 1 -0.036 1.909 4.187 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 0.075 2.327 1.941 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 1713 REMARK Name = DCSD001901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.052 2.478 1.338 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.236 2.290 0.841 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.582 1.074 0.240 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.942 0.878 -0.284 0.00 0.00 +0.348 C ATOM 5 O LIG 1 2.236 -0.316 -0.860 0.00 0.00 -0.386 OA ATOM 6 C LIG 1 1.359 -1.344 -0.985 0.00 0.00 +0.348 C ATOM 7 O LIG 1 1.685 -2.400 -1.516 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -0.003 -1.156 -0.462 0.00 0.00 +0.076 A ATOM 9 C LIG 1 -0.939 -2.191 -0.570 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -2.230 -2.015 -0.076 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.591 -0.810 0.525 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.660 0.234 0.638 0.00 0.00 +0.000 A ATOM 13 O LIG 1 2.779 1.770 -0.201 0.00 0.00 -0.244 OA ATOM 14 C LIG 1 -0.350 0.049 0.135 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -1.996 1.457 1.238 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1714 REMARK Name = DCSD001902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.033 A ATOM 4 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.087 S ATOM 5 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.037 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -6.850 1.980 -1.437 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -7.465 1.309 -2.494 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -8.825 1.499 -2.744 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -9.568 2.361 -1.937 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -8.953 3.032 -0.880 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -7.594 2.841 -0.630 0.00 0.00 +0.004 A BRANCH 13 16 ATOM 16 O LIG 1 -10.894 2.546 -2.181 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -11.459 1.829 -3.277 0.00 0.00 +0.253 C ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 7 18 ATOM 18 O LIG 1 0.223 -0.151 0.062 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 0.023 -1.547 0.272 0.00 0.00 +0.253 C ENDBRANCH 7 18 TORSDOF 3 ENDMDL MODEL 1715 REMARK Name = DCSD001903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.223 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.111 4.949 4.441 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.940 4.313 4.857 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.931 2.934 5.063 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -3.093 2.190 4.854 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -4.263 2.825 4.438 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.272 4.205 4.232 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 9 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.422 C ATOM 11 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.459 0.404 6.535 0.00 0.00 +0.389 C ATOM 18 OXT LIG 1 -4.503 -0.285 6.714 0.00 0.00 -0.243 OA ATOM 19 O LIG 1 -2.672 0.899 7.394 0.00 0.00 -0.243 OA ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1716 REMARK Name = DCSD001905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.649 0.341 -0.234 0.00 0.00 +0.154 C ATOM 2 N LIG 1 0.838 0.887 0.881 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -0.298 1.647 0.302 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -1.142 0.796 -0.573 0.00 0.00 -0.230 NA ATOM 5 C LIG 1 -1.649 -0.341 0.234 0.00 0.00 +0.154 C ATOM 6 N LIG 1 -0.544 -1.145 0.812 0.00 0.00 -0.230 NA ATOM 7 C LIG 1 0.298 -1.647 -0.302 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -0.288 0.252 -1.657 0.00 0.00 +0.154 C ATOM 9 C LIG 1 0.288 -0.252 1.657 0.00 0.00 +0.154 C ATOM 10 N LIG 1 0.848 -0.538 -1.121 0.00 0.00 -0.230 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1717 REMARK Name = DCSD001906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.261 -0.000 -0.050 0.00 0.00 +0.324 C ATOM 2 O LIG 1 0.362 -0.145 0.954 0.00 0.00 -0.392 OA ATOM 3 C LIG 1 -0.979 -0.021 0.796 0.00 0.00 +0.324 C ATOM 4 O LIG 1 -1.738 -0.126 1.759 0.00 0.00 -0.250 OA ATOM 5 C LIG 1 -1.515 0.304 -0.566 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -0.617 -0.250 -1.640 0.00 0.00 +0.023 C ATOM 7 O LIG 1 2.468 -0.088 0.171 0.00 0.00 -0.250 OA ATOM 8 C LIG 1 0.758 0.327 -1.424 0.00 0.00 +0.111 C ENDROOT TORSDOF 0 ENDMDL MODEL 1718 REMARK Name = DCSD001907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 10.988 2.311 0.796 0.00 0.00 -0.277 N ATOM 2 C LIG 1 11.807 1.690 1.574 0.00 0.00 +0.301 C ATOM 3 N LIG 1 11.641 1.810 2.935 0.00 0.00 -0.194 NA ATOM 4 C LIG 1 10.633 2.572 2.998 0.00 0.00 +0.102 C ATOM 5 C LIG 1 10.060 3.000 4.133 0.00 0.00 +0.021 C ATOM 6 C LIG 1 8.902 3.876 4.034 0.00 0.00 +0.002 C ATOM 7 C LIG 1 8.420 4.244 2.830 0.00 0.00 +0.008 C ATOM 8 C LIG 1 9.049 3.773 1.597 0.00 0.00 +0.093 C ATOM 9 C LIG 1 10.116 2.966 1.686 0.00 0.00 +0.088 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 8.456 4.225 0.331 0.00 0.00 +0.345 C ATOM 11 O LIG 1 8.798 5.243 -0.244 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 7.507 3.331 -0.040 0.00 0.00 -0.410 OA BRANCH 12 13 ATOM 13 C LIG 1 6.801 3.598 -1.267 0.00 0.00 +0.348 C ATOM 14 C LIG 1 5.696 4.609 -0.993 0.00 0.00 +0.100 C BRANCH 13 15 ATOM 15 O LIG 1 6.165 2.403 -1.769 0.00 0.00 -0.382 OA BRANCH 15 16 ATOM 16 C LIG 1 6.952 1.553 -2.486 0.00 0.00 +0.514 C ATOM 17 O LIG 1 8.138 1.712 -2.741 0.00 0.00 -0.203 OA BRANCH 16 18 ATOM 18 O LIG 1 6.186 0.495 -2.872 0.00 0.00 -0.422 OA BRANCH 18 19 ATOM 19 C LIG 1 6.854 -0.500 -3.639 0.00 0.00 +0.172 C ATOM 20 C LIG 1 5.868 -1.145 -4.612 0.00 0.00 +0.044 C ATOM 21 C LIG 1 6.513 -2.287 -5.391 0.00 0.00 +0.004 C ATOM 22 C LIG 1 7.141 -3.319 -4.457 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.126 -2.676 -3.483 0.00 0.00 +0.004 C ATOM 24 C LIG 1 7.480 -1.534 -2.705 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 1 25 ATOM 25 C LIG 1 10.912 2.375 -0.657 0.00 0.00 +0.137 C BRANCH 25 29 ATOM 26 C LIG 1 14.610 3.916 -2.187 0.00 0.00 -0.001 A ATOM 27 C LIG 1 13.696 4.775 -1.576 0.00 0.00 -0.000 A ATOM 28 C LIG 1 12.493 4.274 -1.078 0.00 0.00 -0.002 A ATOM 29 C LIG 1 12.204 2.914 -1.192 0.00 0.00 +0.001 A ATOM 30 C LIG 1 13.118 2.055 -1.803 0.00 0.00 -0.002 A ATOM 31 C LIG 1 14.321 2.557 -2.300 0.00 0.00 -0.000 A BRANCH 26 34 ATOM 32 C LIG 1 17.079 5.386 -4.558 0.00 0.00 +0.000 A ATOM 33 C LIG 1 15.895 4.878 -4.025 0.00 0.00 -0.001 A ATOM 34 C LIG 1 15.858 4.436 -2.703 0.00 0.00 -0.006 A ATOM 35 C LIG 1 17.006 4.502 -1.913 0.00 0.00 -0.015 A ATOM 36 C LIG 1 18.191 5.009 -2.446 0.00 0.00 -0.007 A ATOM 37 C LIG 1 18.228 5.451 -3.769 0.00 0.00 -0.001 A BRANCH 35 38 ATOM 38 C LIG 1 17.008 4.053 -0.537 0.00 0.00 +0.044 A ATOM 39 N LIG 1 17.810 4.580 0.424 0.00 0.00 -0.289 N ATOM 40 H LIG 1 18.499 5.321 0.373 0.00 0.00 +0.000 HD ATOM 41 N LIG 1 17.585 3.960 1.592 0.00 0.00 -0.218 NA ATOM 42 N LIG 1 16.646 3.060 1.327 0.00 0.00 -0.218 NA ATOM 43 N LIG 1 16.276 3.106 0.002 0.00 0.00 -0.289 NA ENDBRANCH 35 38 ENDBRANCH 26 34 ENDBRANCH 25 29 ENDBRANCH 1 25 BRANCH 2 44 ATOM 44 O LIG 1 12.801 0.941 1.071 0.00 0.00 -0.448 OA BRANCH 44 45 ATOM 45 C LIG 1 13.616 0.321 2.058 0.00 0.00 +0.209 C ATOM 46 C LIG 1 14.693 -0.490 1.371 0.00 0.00 +0.051 C ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 13 ENDMDL MODEL 1719 REMARK Name = DCSD001908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 BR LIG 1 4.367 -2.403 -0.346 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.208 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 6 BR LIG 1 1.704 -1.084 4.570 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 -0.599 0.339 -0.416 0.00 0.00 -0.049 Br ENDROOT BRANCH 4 10 ATOM 10 O LIG 1 3.892 -2.234 2.708 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 4.561 -2.584 2.100 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 1720 REMARK Name = DCSD001909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 5 CL LIG 1 0.924 -2.280 4.952 0.00 0.00 -0.060 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 3.096 -0.175 3.725 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ENDROOT TORSDOF 0 ENDMDL MODEL 1721 REMARK Name = DCSD001910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.455 -6.531 -2.070 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.123 -7.564 -1.772 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.844 -5.336 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.498 -6.405 -3.723 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -4.250 -7.159 -4.813 0.00 0.00 +0.002 C ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1722 REMARK Name = DCSD001911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.075 2.954 -2.455 0.00 0.00 +0.081 A ATOM 2 C LIG 1 0.792 3.132 -1.172 0.00 0.00 +0.240 A ATOM 3 O LIG 1 1.381 4.174 -0.909 0.00 0.00 -0.283 OA ATOM 4 C LIG 1 0.759 1.988 -0.232 0.00 0.00 +0.272 A ATOM 5 C LIG 1 0.091 0.892 -0.604 0.00 0.00 +0.224 A ATOM 6 O LIG 1 -0.573 0.740 -1.798 0.00 0.00 -0.449 OA ATOM 7 C LIG 1 -0.556 1.795 -2.697 0.00 0.00 +0.160 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 1.403 2.081 0.978 0.00 0.00 -0.280 OA ATOM 9 H LIG 1 1.826 2.944 1.065 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 7 10 ATOM 10 C LIG 1 -1.304 1.528 -3.963 0.00 0.00 +0.246 C BRANCH 10 11 ATOM 11 O LIG 1 -0.747 0.406 -4.626 0.00 0.00 -0.212 OA ATOM 12 H LIG 1 -1.262 0.271 -5.439 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 7 10 TORSDOF 3 ENDMDL MODEL 1723 REMARK Name = DCSD001912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.135 -1.999 -1.694 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.157 -2.437 -1.877 0.00 0.00 +0.088 A ATOM 3 CL LIG 1 -1.695 -3.740 -2.851 0.00 0.00 -0.075 Cl ATOM 4 S LIG 1 -2.286 -1.509 -0.982 0.00 0.00 -0.071 S ATOM 5 C LIG 1 -1.055 -0.493 -0.329 0.00 0.00 +0.089 A ATOM 6 C LIG 1 -1.309 0.597 0.560 0.00 0.00 +0.224 C ATOM 7 C LIG 1 -0.314 1.270 1.186 0.00 0.00 +0.184 C ATOM 8 N LIG 1 1.077 0.873 1.054 0.00 0.00 -0.179 N ATOM 9 S LIG 1 1.556 -0.048 -0.307 0.00 0.00 +0.077 S ATOM 10 O LIG 1 1.840 0.828 -1.426 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 2.471 -1.094 0.103 0.00 0.00 -0.150 OA ATOM 12 C LIG 1 2.154 1.630 1.738 0.00 0.00 +0.140 C ATOM 13 C LIG 1 0.166 -0.899 -0.807 0.00 0.00 +0.136 A ENDROOT BRANCH 6 14 ATOM 14 O LIG 1 -2.655 0.881 0.703 0.00 0.00 -0.284 OA ATOM 15 H LIG 1 -2.766 1.619 1.309 0.00 0.00 +0.000 HD ENDBRANCH 6 14 BRANCH 7 16 ATOM 16 C LIG 1 -0.624 2.400 2.080 0.00 0.00 +0.360 C ATOM 17 O LIG 1 -0.322 2.421 3.257 0.00 0.00 -0.243 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.271 3.347 1.359 0.00 0.00 -0.440 OA ATOM 19 C LIG 1 -1.641 4.518 2.095 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 7 16 TORSDOF 3 ENDMDL MODEL 1724 REMARK Name = DCSD001913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.967 0.939 0.598 0.00 0.00 -0.020 OA ATOM 2 S LIG 1 0.000 0.000 0.000 0.00 0.00 +0.267 S ATOM 3 O LIG 1 -0.586 0.603 -1.211 0.00 0.00 -0.113 OA ATOM 4 O LIG 1 -1.070 -0.288 0.972 0.00 0.00 -0.113 OA ATOM 5 O LIG 1 0.689 -1.253 -0.358 0.00 0.00 -0.020 OA ENDROOT TORSDOF 0 ENDMDL MODEL 1725 REMARK Name = DCSD001914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 4.997 -2.782 0.749 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.758 -1.100 4.036 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 2.850 -1.724 4.710 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 C LIG 1 -0.273 0.157 -0.191 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.254 0.680 0.345 0.00 0.00 -0.283 OA ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 1726 REMARK Name = DCSD001915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.157 1.562 0.037 0.00 0.00 +0.120 C ATOM 2 N LIG 1 -1.083 1.280 0.269 0.00 0.00 -0.188 NA ATOM 3 C LIG 1 -1.524 -0.022 0.177 0.00 0.00 +0.371 C ATOM 4 O LIG 1 -2.691 -0.326 0.432 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 -0.624 -1.012 -0.222 0.00 0.00 -0.151 N ATOM 6 H LIG 1 -0.993 -1.954 -0.311 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.719 -0.841 -0.510 0.00 0.00 +0.295 C ATOM 8 O LIG 1 1.457 -1.756 -0.868 0.00 0.00 -0.264 OA ATOM 9 C LIG 1 1.205 0.563 -0.322 0.00 0.00 +0.135 C ATOM 10 CL LIG 1 1.922 1.097 -1.856 0.00 0.00 -0.076 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1727 REMARK Name = DCSD001916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.458 3.143 1.877 0.00 0.00 +0.067 A ATOM 2 C UNK A 0 -1.181 3.501 3.196 0.00 0.00 +0.051 A ATOM 3 I UNK A 0 0.422 2.566 4.242 0.00 0.00 -0.041 I ATOM 4 C UNK A 0 -1.955 4.472 3.832 0.00 0.00 +0.084 A ATOM 5 C UNK A 0 -3.006 5.084 3.149 0.00 0.00 +0.051 A ATOM 6 I UNK A 0 -4.185 6.568 4.121 0.00 0.00 -0.041 I ATOM 7 C UNK A 0 -3.283 4.726 1.830 0.00 0.00 +0.067 A ATOM 8 C UNK A 0 -2.509 3.755 1.194 0.00 0.00 +0.040 A ATOM 9 I UNK A 0 -2.930 3.210 -0.821 0.00 0.00 -0.042 I ENDROOT BRANCH 1 10 ATOM 10 C UNK A 0 -0.634 2.109 1.200 0.00 0.00 +0.266 C ATOM 11 O UNK A 0 0.368 2.452 0.579 0.00 0.00 -0.268 OA ATOM 12 N SER A 1 -1.067 0.802 1.349 0.00 0.00 -0.198 N ATOM 13 H SER A 1 -1.869 0.586 1.929 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 CA SER A 1 -0.356 -0.319 0.770 0.00 0.00 +0.161 C BRANCH 14 15 ATOM 15 CB SER A 1 -1.336 -1.432 0.402 0.00 0.00 +0.206 C BRANCH 15 16 ATOM 16 OG SER A 1 -1.998 -1.095 -0.812 0.00 0.00 -0.218 OA ATOM 17 H SER A 1 -2.607 -1.824 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C SER A 1 0.705 -0.824 1.745 0.00 0.00 +0.206 C BRANCH 18 19 ATOM 19 O SER A 1 0.076 -1.258 2.946 0.00 0.00 -0.218 OA ATOM 20 H SER A 1 0.782 -1.569 3.533 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 4 21 ATOM 21 N UNK A 0 -1.677 4.832 5.158 0.00 0.00 -0.176 N ATOM 22 H UNK A 0 -0.742 5.212 5.331 0.00 0.00 +0.000 HD ATOM 23 C UNK A 0 -2.516 4.730 6.273 0.00 0.00 +0.276 C ATOM 24 O UNK A 0 -3.660 4.287 6.295 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C UNK A 0 -1.836 5.231 7.545 0.00 0.00 +0.230 C ATOM 26 C UNK A 0 -1.489 6.710 7.450 0.00 0.00 +0.046 C BRANCH 25 27 ATOM 27 O UNK A 0 -2.702 5.022 8.649 0.00 0.00 -0.213 OA ATOM 28 H UNK A 0 -3.515 5.524 8.470 0.00 0.00 +0.000 HD ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 4 21 BRANCH 7 29 ATOM 29 C UNK A 0 -4.385 5.369 1.113 0.00 0.00 +0.266 C ATOM 30 O UNK A 0 -4.183 6.404 0.461 0.00 0.00 -0.268 OA ATOM 31 N SER A 1 -5.631 4.746 1.191 0.00 0.00 -0.198 N ATOM 32 H SER A 1 -5.721 3.866 1.688 0.00 0.00 +0.000 HD BRANCH 31 33 ATOM 33 CA SER A 1 -6.810 5.245 0.520 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 CB SER A 1 -8.061 4.909 1.329 0.00 0.00 +0.206 C BRANCH 34 35 ATOM 35 OG SER A 1 -8.175 5.815 2.420 0.00 0.00 -0.218 OA ATOM 36 H SER A 1 -8.978 5.567 2.905 0.00 0.00 +0.000 HD ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C SER A 1 -6.894 4.661 -0.889 0.00 0.00 +0.206 C BRANCH 37 38 ATOM 38 O SER A 1 -6.986 3.243 -0.807 0.00 0.00 -0.218 OA ATOM 39 H SER A 1 -7.037 2.915 -1.719 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 7 29 TORSDOF 15 ENDMDL MODEL 1728 REMARK Name = DCSD001917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.025 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.307 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 6 BR LIG 1 -0.698 0.293 2.866 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.122 N ATOM 9 H LIG 1 4.722 -2.672 0.413 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.979 -2.214 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.922 -2.252 2.761 0.00 0.00 +0.082 N ATOM 12 O LIG 1 4.895 -1.546 3.115 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.836 -3.468 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1729 REMARK Name = DCSD001918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 CA LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.216 C BRANCH 8 9 ATOM 9 N LIG 1 5.335 -2.044 0.585 0.00 0.00 -0.116 NA ATOM 10 H1 LIG 1 6.085 -2.681 0.403 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 5.485 -1.177 1.059 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 3.780 -3.726 -0.404 0.00 0.00 +0.386 C ATOM 13 OXT LIG 1 3.775 -4.067 -1.620 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 3.583 -4.435 0.625 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 1730 REMARK Name = DCSD001919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.086 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.086 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.986 -2.287 2.740 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.904 -3.541 3.017 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.995 -1.564 3.080 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.732 -1.086 4.149 0.00 0.00 +0.388 C ATOM 11 O LIG 1 2.248 -0.101 4.795 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 1.159 -2.078 4.735 0.00 0.00 -0.240 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1731 REMARK Name = DCSD001921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.746 -2.895 -5.128 0.00 0.00 +0.006 A ATOM 2 C LIG 1 5.414 -4.091 -4.862 0.00 0.00 +0.080 A ATOM 3 C LIG 1 4.905 -4.978 -3.914 0.00 0.00 +0.006 A ATOM 4 C LIG 1 3.728 -4.671 -3.233 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.059 -3.475 -3.498 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.569 -2.588 -4.446 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 6.656 -4.415 -5.582 0.00 0.00 +0.388 C ATOM 8 O LIG 1 7.104 -3.578 -6.453 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 7.254 -5.525 -5.318 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.267 NA ATOM 12 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 13 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 14 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.269 NA ATOM 15 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.090 C ATOM 16 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 17 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1732 REMARK Name = DCSD001922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.280 -0.074 -0.431 0.00 0.00 +0.069 C ATOM 2 N LIG 1 -0.426 -0.870 -0.988 0.00 0.00 -0.195 NA ATOM 3 C LIG 1 0.897 -0.859 -0.610 0.00 0.00 +0.371 C ATOM 4 O LIG 1 1.724 -1.608 -1.135 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 1.304 0.024 0.390 0.00 0.00 -0.152 N ATOM 6 H LIG 1 2.288 0.002 0.644 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.506 0.923 1.067 0.00 0.00 +0.284 C ATOM 8 O LIG 1 0.920 1.679 1.944 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -2.716 -0.126 -0.883 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -0.930 0.911 0.646 0.00 0.00 +0.077 C ENDROOT TORSDOF 0 ENDMDL MODEL 1733 REMARK Name = DCSD001923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.293 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1734 REMARK Name = DCSD001924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.028 -2.218 -0.136 0.00 0.00 +0.001 C ATOM 2 C LIG 1 5.240 -1.643 -0.309 0.00 0.00 +0.001 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.390 -0.423 0.155 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.020 A ATOM 5 C LIG 1 2.392 -2.243 1.745 0.00 0.00 +0.138 A ATOM 6 C LIG 1 1.332 -1.647 2.428 0.00 0.00 +0.039 A ATOM 7 C LIG 1 0.801 -0.439 1.975 0.00 0.00 +0.090 A ATOM 8 C LIG 1 1.330 0.172 0.838 0.00 0.00 +0.018 A BRANCH 5 9 ATOM 9 S LIG 1 3.024 -3.759 2.355 0.00 0.00 +0.141 S ATOM 10 O LIG 1 2.372 -3.904 3.664 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 4.480 -3.577 2.435 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 2.602 -4.739 1.344 0.00 0.00 -0.043 OA ENDBRANCH 5 9 BRANCH 7 13 ATOM 13 N LIG 1 -0.271 0.163 2.665 0.00 0.00 -0.128 N ATOM 14 H LIG 1 -0.610 -0.261 3.505 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.612 1.052 2.358 0.00 0.00 +0.000 HD ENDBRANCH 7 13 ENDBRANCH 1 4 BRANCH 2 16 ATOM 16 C LIG 1 6.365 -2.245 -1.046 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.952 -1.611 -2.141 0.00 0.00 +0.138 A ATOM 18 C LIG 1 8.016 -2.216 -2.810 0.00 0.00 +0.039 A ATOM 19 C LIG 1 8.493 -3.456 -2.384 0.00 0.00 +0.090 A ATOM 20 C LIG 1 7.906 -4.090 -1.289 0.00 0.00 +0.018 A ATOM 21 C LIG 1 6.843 -3.485 -0.620 0.00 0.00 +0.003 A BRANCH 17 22 ATOM 22 S LIG 1 6.390 -0.053 -2.715 0.00 0.00 +0.141 S ATOM 23 O LIG 1 4.938 -0.234 -2.841 0.00 0.00 -0.140 OA ATOM 24 O LIG 1 7.073 0.164 -3.999 0.00 0.00 -0.140 OA ATOM 25 O LIG 1 6.807 0.875 -1.656 0.00 0.00 -0.043 OA ENDBRANCH 17 22 BRANCH 19 26 ATOM 26 N LIG 1 9.569 -4.068 -3.060 0.00 0.00 -0.128 N ATOM 27 H LIG 1 10.011 -3.582 -3.814 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 9.932 -4.934 -2.716 0.00 0.00 +0.000 HD ENDBRANCH 19 26 ENDBRANCH 2 16 TORSDOF 6 ENDMDL MODEL 1735 REMARK Name = DCSD001925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.049 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.328 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.264 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.049 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.771 -1.110 4.097 0.00 0.00 +0.084 N ATOM 8 O LIG 1 1.230 -2.084 4.671 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.288 -0.162 4.734 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.228 -0.095 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.992 -2.769 0.483 0.00 0.00 -0.283 OA ENDBRANCH 2 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.300 0.085 2.591 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -0.921 0.449 1.942 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 1736 REMARK Name = DCSD001926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.981 -2.034 -3.006 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.760 -1.442 -2.804 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 2.924 -0.691 -1.738 0.00 0.00 +0.139 A ATOM 4 N LIG 1 4.198 -0.775 -1.248 0.00 0.00 -0.228 N ATOM 5 H LIG 1 4.562 -0.293 -0.437 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 4.889 -1.636 -2.053 0.00 0.00 +0.121 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.880 0.187 -1.074 0.00 0.00 +0.059 C ATOM 8 C LIG 1 1.394 1.293 -2.014 0.00 0.00 +0.008 C ATOM 9 C LIG 1 0.702 -0.638 -0.548 0.00 0.00 +0.008 C ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 1737 REMARK Name = DCSD001928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.375 0.773 0.646 0.00 0.00 +0.119 A ATOM 2 N LIG 1 0.801 1.146 -0.573 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -0.211 0.334 -0.718 0.00 0.00 +0.121 A ATOM 4 N LIG 1 -0.305 -0.635 0.489 0.00 0.00 -0.312 N ATOM 5 C LIG 1 -1.250 -1.683 0.751 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.159 0.312 -1.856 0.00 0.00 +0.072 C ATOM 7 C LIG 1 0.764 -0.246 1.280 0.00 0.00 +0.098 A ENDROOT TORSDOF 0 ENDMDL MODEL 1738 REMARK Name = DCSD001929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.215 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 6 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -0.056 0.105 -0.245 0.00 0.00 -0.285 OA ATOM 9 H LIG 1 0.646 0.717 -0.524 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1739 REMARK Name = DCSD001930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.160 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.078 A ATOM 5 CL LIG 1 -0.133 0.242 -0.568 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ATOM 8 CL LIG 1 3.096 -0.181 3.729 0.00 0.00 -0.080 Cl ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.897 -2.148 4.692 0.00 0.00 +0.121 C ATOM 10 N LIG 1 1.032 -2.661 5.724 0.00 0.00 -0.189 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1740 REMARK Name = DCSD001931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.089 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.105 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.321 0.889 1.030 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.258 0.435 0.275 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.165 2.144 1.265 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 2.865 -0.286 3.663 0.00 0.00 +0.390 C ATOM 11 O LIG 1 2.827 0.709 4.479 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.924 -0.998 3.489 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1741 REMARK Name = DCSD001933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.060 A ATOM 5 BR LIG 1 -0.169 0.310 -0.717 0.00 0.00 -0.047 Br ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.318 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 2.840 -0.264 3.593 0.00 0.00 +0.083 N ATOM 9 O LIG 1 3.879 -0.941 3.407 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.814 0.720 4.371 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 C LIG 1 0.903 -2.144 4.693 0.00 0.00 +0.126 C ATOM 12 N LIG 1 1.043 -2.654 5.726 0.00 0.00 -0.189 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 1742 REMARK Name = DCSD001934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.242 -0.568 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 7 BR LIG 1 1.070 -2.285 5.123 0.00 0.00 -0.028 Br ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ENDROOT TORSDOF 0 ENDMDL MODEL 1743 REMARK Name = DCSD001935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.099 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.116 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.284 0.849 1.061 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.140 1.063 1.529 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.091 1.194 0.143 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 2.865 -0.288 3.663 0.00 0.00 +0.391 C ATOM 11 O LIG 1 2.828 0.707 4.480 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.923 -1.001 3.490 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1744 REMARK Name = DCSD001937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.029 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.100 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.320 0.890 1.030 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.257 0.436 0.274 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.163 2.145 1.264 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 2.812 -0.299 3.626 0.00 0.00 -0.126 N ATOM 11 H LIG 1 3.447 0.384 3.259 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.943 -0.683 4.542 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1745 REMARK Name = DCSD001938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.157 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.220 C BRANCH 20 21 ATOM 21 C LIG 1 -4.607 -5.795 -3.294 0.00 0.00 +0.386 C ATOM 22 OXT LIG 1 -4.179 -5.864 -4.483 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.501 -5.043 -2.815 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -4.902 -7.803 -1.662 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 N LIG 1 -5.577 -8.603 -2.659 0.00 0.00 -0.129 NA ATOM 26 H LIG 1 -5.064 -8.903 -3.467 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -6.467 -9.009 -2.431 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1746 REMARK Name = DCSD001939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -0.248 -0.858 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -1.335 -0.640 -1.838 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 0.540 -0.630 -0.466 0.00 0.00 -0.125 N ATOM 4 H LIG 1 1.115 -1.300 -0.963 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.920 0.016 0.689 0.00 0.00 +0.346 C ATOM 6 O LIG 1 1.981 -0.110 1.284 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 -0.141 0.848 1.052 0.00 0.00 -0.177 N ATOM 8 H LIG 1 -0.133 1.446 1.873 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.247 0.763 0.137 0.00 0.00 +0.203 C ENDROOT TORSDOF 0 ENDMDL MODEL 1747 REMARK Name = DCSD001940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.127 -2.369 -2.006 0.00 0.00 -0.086 N ATOM 2 H LIG 1 1.317 -2.824 -1.112 0.00 0.00 -0.113 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.617 -3.161 -3.040 0.00 0.00 +0.535 C ATOM 4 N LIG 1 0.342 -2.580 -4.274 0.00 0.00 +0.135 N ATOM 5 H LIG 1 0.505 -1.589 -4.438 0.00 0.00 +0.267 HD ATOM 6 H LIG 1 -0.029 -3.130 -5.045 0.00 0.00 -0.020 HD BRANCH 3 7 ATOM 7 N LIG 1 0.378 -4.520 -2.862 0.00 0.00 +0.135 N ATOM 8 H LIG 1 0.009 -5.103 -3.609 0.00 0.00 -0.020 HD ATOM 9 H LIG 1 0.571 -4.972 -1.972 0.00 0.00 -0.113 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 1.387 -0.945 -2.165 0.00 0.00 +0.221 C BRANCH 10 11 ATOM 11 C LIG 1 1.938 -0.328 -0.886 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 C LIG 1 0.958 -0.452 0.285 0.00 0.00 +0.024 C BRANCH 12 13 ATOM 13 C LIG 1 1.509 0.147 1.575 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 N LIG 1 0.580 0.048 2.666 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 0.928 0.059 3.612 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -0.405 0.174 2.488 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1748 REMARK Name = DCSD001943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.341 -0.132 0.869 0.00 0.00 +0.199 C ATOM 2 N LIG 1 -0.695 -1.184 0.269 0.00 0.00 -0.215 NA ATOM 3 CA LIG 1 0.208 -0.607 -0.444 0.00 0.00 +0.187 C ATOM 4 C LIG 1 0.194 0.871 -0.346 0.00 0.00 +0.187 C ATOM 5 N LIG 1 -0.922 1.069 0.600 0.00 0.00 -0.215 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.441 1.402 0.310 0.00 0.00 +0.407 C ATOM 7 O LIG 1 2.049 2.290 -0.350 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 1.718 0.894 1.432 0.00 0.00 -0.239 OA ENDBRANCH 4 6 BRANCH 3 9 ATOM 9 C LIG 1 1.116 -1.419 -1.259 0.00 0.00 +0.407 C ATOM 10 OXT LIG 1 0.966 -2.693 -1.207 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.990 -0.792 -1.961 0.00 0.00 -0.239 OA ENDBRANCH 3 9 TORSDOF 2 ENDMDL MODEL 1749 REMARK Name = DCSD001944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.079 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 1.695 -1.076 4.402 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 3.963 -2.272 2.703 0.00 0.00 +0.101 C ATOM 9 N LIG 1 4.841 -2.775 3.271 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1750 REMARK Name = DCSD001945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.501 -8.177 -0.675 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -5.168 -7.015 -1.629 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -6.441 -7.649 0.428 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -6.274 -9.251 -1.471 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -4.514 -9.990 0.907 0.00 0.00 +0.384 C ATOM 26 OXT LIG 1 -4.001 -11.098 0.580 0.00 0.00 -0.244 OA ATOM 27 O LIG 1 -5.247 -9.707 1.898 0.00 0.00 -0.244 OA ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 1751 REMARK Name = DCSD001946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 1 -2.059 -0.078 1.887 0.00 0.00 +0.200 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 1 -3.182 0.316 2.710 0.00 0.00 -0.120 NA ATOM 3 H1 HIS A 1 -3.996 -0.269 2.728 0.00 0.00 +0.000 HD ATOM 4 H2 HIS A 1 -3.049 1.041 3.392 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C HIS A 1 -2.560 -0.822 0.636 0.00 0.00 +0.382 C ATOM 6 OXT HIS A 1 -2.211 -2.037 0.577 0.00 0.00 -0.244 OA ATOM 7 O HIS A 1 -3.257 -0.153 -0.176 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB HIS A 1 -1.169 1.126 1.558 0.00 0.00 +0.078 C BRANCH 8 11 ATOM 9 CE1 HIS A 1 1.515 0.576 -0.711 0.00 0.00 +0.199 C ATOM 10 ND1 HIS A 1 0.317 1.172 -0.415 0.00 0.00 -0.227 NA ATOM 11 CG HIS A 1 0.049 0.755 0.776 0.00 0.00 +0.082 C ATOM 12 CD2 HIS A 1 1.100 -0.157 1.313 0.00 0.00 +0.115 C ATOM 13 NE2 HIS A 1 2.049 -0.193 0.187 0.00 0.00 -0.221 NA ENDBRANCH 8 11 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1752 REMARK Name = DCSD001948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.237 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.615 -7.634 -1.349 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.589 -6.742 -0.902 0.00 0.00 -0.000 A ATOM 4 C LIG 1 4.511 -5.392 -1.246 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.458 -4.935 -2.039 0.00 0.00 +0.015 A ATOM 6 C LIG 1 2.484 -5.827 -2.487 0.00 0.00 -0.001 A ATOM 7 C LIG 1 2.562 -7.176 -2.142 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.043 C ATOM 9 C LIG 1 2.175 -1.247 -2.399 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.987 -0.452 -1.865 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.899 -0.523 -0.343 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.874 -1.967 0.150 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.062 -2.765 -0.381 0.00 0.00 +0.003 C ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.421 -3.371 -3.961 0.00 0.00 +0.396 C ATOM 15 O LIG 1 2.297 -3.415 -4.542 0.00 0.00 -0.243 OA ATOM 16 O LIG 1 4.572 -3.270 -4.473 0.00 0.00 -0.243 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 O LIG 1 4.526 -2.799 -1.875 0.00 0.00 -0.210 OA ATOM 18 H LIG 1 5.293 -3.229 -2.276 0.00 0.00 +0.000 HD ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 1753 REMARK Name = DCSD001949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 8 O LIG 1 0.747 0.985 -0.872 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.170 -0.207 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 1.014 -2.074 4.692 0.00 0.00 -0.107 N ATOM 11 H LIG 1 0.391 -2.755 5.069 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.876 -1.843 5.137 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1754 REMARK Name = DCSD001950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.015 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.108 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.152 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.381 0.123 2.697 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.024 A ATOM 8 C LIG 1 -0.291 0.168 -0.232 0.00 0.00 +0.031 C ENDROOT BRANCH 3 9 ATOM 9 S LIG 1 4.159 -2.388 2.943 0.00 0.00 +0.142 S ATOM 10 O LIG 1 4.324 -3.713 2.328 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 3.658 -2.436 4.325 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 5.295 -1.475 2.754 0.00 0.00 -0.043 OA ENDBRANCH 3 9 BRANCH 2 13 ATOM 13 N LIG 1 4.002 -2.205 -0.096 0.00 0.00 -0.127 N ATOM 14 H LIG 1 4.722 -2.672 0.415 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.981 -2.215 -1.095 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 1755 REMARK Name = DCSD001951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.332 -1.246 2.163 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.918 -1.331 2.162 0.00 0.00 +0.188 A ATOM 4 C LIG 1 -0.953 -2.341 3.123 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.178 -2.804 3.605 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -3.367 -2.256 3.125 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -4.677 -2.751 3.639 0.00 0.00 +0.031 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.345 1.608 1.070 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.391 -0.180 -0.657 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -3.538 0.743 0.278 0.00 0.00 +0.004 C ENDBRANCH 2 8 BRANCH 4 12 ATOM 12 C LIG 1 0.310 -2.939 3.650 0.00 0.00 +0.022 C ATOM 13 C LIG 1 1.224 -3.623 2.580 0.00 0.00 +0.004 C ATOM 14 C LIG 1 1.204 -1.859 4.332 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.012 -4.043 4.710 0.00 0.00 +0.004 C ENDBRANCH 4 12 BRANCH 3 16 ATOM 16 O LIG 1 0.280 -0.878 1.691 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 0.137 -0.181 1.033 0.00 0.00 +0.000 HD ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 1756 REMARK Name = DCSD001954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1757 REMARK Name = DCSD001956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 2.493 1.049 0.953 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.158 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.955 -2.126 4.720 0.00 0.00 +0.359 C ATOM 9 O LIG 1 1.942 -1.908 5.436 0.00 0.00 -0.243 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.063 -2.975 5.062 0.00 0.00 -0.440 OA ATOM 11 C LIG 1 0.043 -3.638 6.326 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 5 8 TORSDOF 2 ENDMDL MODEL 1758 REMARK Name = DCSD001957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.061 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.223 A ATOM 3 F LIG 1 0.973 -2.058 4.624 0.00 0.00 -0.183 F ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.060 A ATOM 7 I LIG 1 -0.307 0.324 -0.903 0.00 0.00 -0.040 I ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.068 A ATOM 9 CL LIG 1 2.551 1.044 1.020 0.00 0.00 -0.082 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1759 REMARK Name = DCSD001958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.141 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.098 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.051 A ATOM 7 BR LIG 1 -0.727 0.311 2.821 0.00 0.00 -0.048 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.789 -1.118 4.088 0.00 0.00 -0.128 N ATOM 10 H LIG 1 0.999 -0.752 4.577 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.525 -1.593 4.566 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 1760 REMARK Name = DCSD001959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.098 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.272 0.068 2.601 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.049 -2.231 -0.129 0.00 0.00 +0.389 C ATOM 9 O LIG 1 3.975 -3.469 -0.469 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.066 -1.493 -0.406 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.916 -2.251 2.750 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.711 -2.619 2.269 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.881 -2.211 3.748 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1761 REMARK Name = DCSD001960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 -0.132 0.242 -0.568 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.155 A ATOM 7 CL LIG 1 0.939 -2.270 4.954 0.00 0.00 -0.060 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.118 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.827 -0.269 3.589 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.033 -0.708 4.465 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.486 0.345 3.152 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 1762 REMARK Name = DCSD001961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.018 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.347 0.898 1.044 0.00 0.00 +0.121 C ATOM 8 CL LIG 1 1.720 2.558 1.153 0.00 0.00 -0.108 Cl ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 1763 REMARK Name = DCSD001962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.075 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.140 C ATOM 8 CL LIG 1 0.671 -0.956 6.056 0.00 0.00 -0.107 Cl ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 1764 REMARK Name = DCSD001963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 -0.028 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.388 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.228 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.053 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.549 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.549 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 -0.338 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.171 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.357 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1765 REMARK Name = DCSD001964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.093 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.976 -2.280 2.726 0.00 0.00 +0.285 C ATOM 8 O LIG 1 3.958 -3.491 3.002 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 5.056 -1.479 3.081 0.00 0.00 -0.084 N ATOM 10 H LIG 1 5.851 -1.858 3.585 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 5.049 -0.497 2.830 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 N LIG 1 1.738 -1.088 4.087 0.00 0.00 -0.128 N ATOM 13 H LIG 1 2.502 -1.471 4.604 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.978 -0.627 4.543 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 1766 REMARK Name = DCSD001966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.113 -1.079 0.426 0.00 0.00 +0.245 C ATOM 2 O LIG 1 0.233 -2.292 0.335 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 0.006 -0.154 -0.582 0.00 0.00 -0.149 N ATOM 4 CL LIG 1 0.025 -0.590 -2.234 0.00 0.00 +0.012 Cl ATOM 5 C LIG 1 -0.116 1.148 -0.165 0.00 0.00 +0.245 C ATOM 6 O LIG 1 -0.227 2.158 -0.845 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.091 1.138 1.338 0.00 0.00 +0.097 C ATOM 8 C LIG 1 0.057 -0.329 1.727 0.00 0.00 +0.097 C ENDROOT TORSDOF 0 ENDMDL MODEL 1767 REMARK Name = DCSD001967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.392 0.300 0.276 0.00 0.00 +0.379 C ATOM 2 O LIG 1 1.243 0.951 0.878 0.00 0.00 -0.246 OA ATOM 3 N LIG 1 0.552 -1.024 -0.079 0.00 0.00 -0.067 N ATOM 4 H LIG 1 1.399 -1.535 0.143 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.196 -1.497 -0.575 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -0.827 0.813 -0.116 0.00 0.00 -0.067 N ATOM 7 H LIG 1 -1.081 1.775 0.081 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.508 0.246 -0.610 0.00 0.00 +0.000 HD ENDROOT TORSDOF 0 ENDMDL MODEL 1768 REMARK Name = DCSD001968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.489 -1.061 -1.034 0.00 0.00 +0.000 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.189 -2.063 -0.047 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.286 -2.078 0.319 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 N LIG 1 -0.591 -3.082 1.337 0.00 0.00 +0.000 NA BRANCH 4 5 ATOM 5 C LIG 1 -2.027 -3.356 1.370 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -2.308 -4.259 0.180 0.00 0.00 +0.000 C ATOM 7 O LIG 1 -3.137 -3.803 -0.657 0.00 0.00 +0.000 OA ATOM 8 O LIG 1 -1.685 -5.358 0.182 0.00 0.00 +0.000 OA ENDBRANCH 5 6 ENDBRANCH 4 5 BRANCH 4 9 ATOM 9 C LIG 1 -0.126 -2.637 2.650 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 0.040 -3.896 3.484 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -0.657 -3.939 4.537 0.00 0.00 -0.500 OA ATOM 12 O LIG 1 0.863 -4.739 3.027 0.00 0.00 -0.500 OA ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 2.716 -1.390 -1.776 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 2.476 -2.464 -2.824 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N LIG 1 3.678 -2.803 -3.538 0.00 0.00 +0.000 NA BRANCH 15 16 ATOM 16 C LIG 1 4.577 -3.625 -2.713 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 5.970 -3.421 -3.284 0.00 0.00 +0.000 C ATOM 18 O LIG 1 6.544 -4.472 -3.689 0.00 0.00 -0.500 OA ATOM 19 O LIG 1 6.386 -2.228 -3.273 0.00 0.00 -0.500 OA ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 3.374 -3.514 -4.790 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 2.893 -2.454 -5.766 0.00 0.00 +0.000 C ATOM 22 O LIG 1 1.726 -2.629 -6.218 0.00 0.00 +0.000 OA ATOM 23 O LIG 1 3.724 -1.535 -6.013 0.00 0.00 +0.000 OA ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 24 ATOM 24 C LIG 1 1.629 0.269 -0.421 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 1.437 1.270 -1.548 0.00 0.00 +0.000 C ATOM 26 O LIG 1 2.413 2.047 -1.749 0.00 0.00 -0.500 OA ATOM 27 O LIG 1 0.320 1.210 -2.135 0.00 0.00 -0.500 OA ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 16 ENDMDL MODEL 1769 REMARK Name = DCSD001969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.041 -3.112 4.305 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.612 -2.073 4.968 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.655 -0.800 4.399 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.045 -0.567 3.166 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.607 -1.606 2.503 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.650 -2.879 3.072 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.248 -2.316 6.254 0.00 0.00 +0.007 C ATOM 8 C LIG 1 -1.613 -3.529 6.727 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 -2.292 -3.703 8.094 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -2.594 -4.879 8.440 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -2.473 -2.617 8.720 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 N LIG 1 0.234 -1.250 0.146 0.00 0.00 -0.304 N ATOM 14 C LIG 1 -0.294 -2.404 -0.600 0.00 0.00 +0.098 C ATOM 15 C LIG 1 -1.270 -1.657 -1.461 0.00 0.00 +0.119 C ATOM 16 N LIG 1 -1.283 -0.381 -1.245 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 -0.350 -0.182 -0.258 0.00 0.00 +0.179 C ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1770 REMARK Name = DCSD001970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.489 -1.061 -1.034 0.00 0.00 +0.000 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.189 -2.063 -0.047 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.286 -2.078 0.319 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 N LIG 1 -0.591 -3.082 1.337 0.00 0.00 +0.000 NA BRANCH 4 5 ATOM 5 C LIG 1 -2.027 -3.356 1.370 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -2.308 -4.259 0.180 0.00 0.00 +0.000 C ATOM 7 O LIG 1 -3.137 -3.803 -0.657 0.00 0.00 -0.500 OA ATOM 8 O LIG 1 -1.685 -5.358 0.182 0.00 0.00 -0.500 OA ENDBRANCH 5 6 ENDBRANCH 4 5 BRANCH 4 9 ATOM 9 C LIG 1 -0.126 -2.637 2.650 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 0.040 -3.896 3.484 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -0.657 -3.939 4.537 0.00 0.00 +0.000 OA ATOM 12 O LIG 1 0.863 -4.739 3.027 0.00 0.00 +0.000 OA ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 2.716 -1.390 -1.776 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 2.476 -2.464 -2.824 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N LIG 1 3.678 -2.803 -3.538 0.00 0.00 +0.000 NA BRANCH 15 16 ATOM 16 C LIG 1 4.577 -3.625 -2.713 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 5.970 -3.421 -3.284 0.00 0.00 +0.000 C ATOM 18 O LIG 1 6.544 -4.472 -3.689 0.00 0.00 +0.000 OA ATOM 19 O LIG 1 6.386 -2.228 -3.273 0.00 0.00 +0.000 OA ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 3.374 -3.514 -4.790 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 2.893 -2.454 -5.766 0.00 0.00 +0.000 C ATOM 22 O LIG 1 1.726 -2.629 -6.218 0.00 0.00 -0.500 OA ATOM 23 O LIG 1 3.724 -1.535 -6.013 0.00 0.00 -0.500 OA ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 24 ATOM 24 C LIG 1 1.629 0.269 -0.421 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 1.437 1.270 -1.548 0.00 0.00 +0.000 C ATOM 26 O LIG 1 2.413 2.047 -1.749 0.00 0.00 -0.500 OA ATOM 27 O LIG 1 0.320 1.210 -2.135 0.00 0.00 -0.500 OA ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 16 ENDMDL MODEL 1771 REMARK Name = DCSD001971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.041 -3.112 4.305 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.612 -2.073 4.968 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.655 -0.800 4.399 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.045 -0.567 3.166 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.607 -1.606 2.503 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.650 -2.879 3.072 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.248 -2.316 6.254 0.00 0.00 +0.007 C ATOM 8 C LIG 1 -1.613 -3.529 6.727 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 -2.292 -3.703 8.094 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -2.594 -4.879 8.440 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -2.473 -2.617 8.720 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 N LIG 1 0.234 -1.250 0.146 0.00 0.00 -0.304 N ATOM 14 C LIG 1 -0.294 -2.404 -0.600 0.00 0.00 +0.098 C ATOM 15 C LIG 1 -1.270 -1.657 -1.461 0.00 0.00 +0.119 C ATOM 16 N LIG 1 -1.283 -0.381 -1.245 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 -0.350 -0.182 -0.258 0.00 0.00 +0.179 C ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1772 REMARK Name = DCSD001972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.008 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.433 4.133 -0.563 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -0.147 4.868 -1.794 0.00 0.00 +0.034 C ATOM 4 C LIG 1 1.048 5.490 -2.444 0.00 0.00 -0.016 A ATOM 5 C LIG 1 2.221 5.291 -1.726 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.445 5.790 -2.130 0.00 0.00 +0.043 A ATOM 7 C LIG 1 3.478 6.522 -3.316 0.00 0.00 +0.172 A ATOM 8 C LIG 1 2.304 6.735 -4.058 0.00 0.00 +0.172 A ATOM 9 C LIG 1 1.079 6.219 -3.622 0.00 0.00 +0.036 A ATOM 10 C LIG 1 1.906 4.502 -0.545 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.722 4.194 0.304 0.00 0.00 -0.291 OA BRANCH 7 12 ATOM 12 O LIG 1 4.666 7.032 -3.752 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 5.814 6.774 -2.946 0.00 0.00 +0.253 C ENDBRANCH 7 12 BRANCH 8 14 ATOM 14 O LIG 1 2.346 7.454 -5.216 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 2.586 6.727 -6.419 0.00 0.00 +0.253 C ENDBRANCH 8 14 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.017 C ATOM 19 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.003 C ATOM 20 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.017 C ATOM 21 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C BRANCH 16 22 ATOM 22 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.099 C BRANCH 22 26 ATOM 23 C LIG 1 -1.100 -4.877 3.631 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.202 -4.387 3.529 0.00 0.00 -0.000 A ATOM 25 C LIG 1 0.444 -3.019 3.656 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -0.615 -2.141 3.885 0.00 0.00 -0.006 A ATOM 27 C LIG 1 -1.917 -2.631 3.987 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -2.159 -3.999 3.860 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 16 22 ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 1773 REMARK Name = DCSD001973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.120 NA ATOM 3 H1 ASP A 1 -2.893 -1.879 1.220 0.00 0.00 +0.000 HD ATOM 4 H2 ASP A 1 -1.177 -1.600 1.396 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASP A 1 -3.496 0.128 -0.384 0.00 0.00 +0.382 C ATOM 6 OXT ASP A 1 -4.071 -0.224 -1.451 0.00 0.00 -0.244 OA ATOM 7 O ASP A 1 -3.921 0.886 0.536 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASP A 1 -0.951 0.547 -0.057 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 CG ASP A 1 -0.721 1.502 -1.238 0.00 0.00 +0.367 C ATOM 10 OD2 ASP A 1 -0.304 2.648 -0.900 0.00 0.00 -0.246 OA ATOM 11 OD1 ASP A 1 -0.968 1.050 -2.389 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1774 REMARK Name = DCSD001974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.389 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.613 0.250 2.816 0.00 0.00 -0.051 S ATOM 11 H LIG 1 -0.199 -0.019 4.063 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1775 REMARK Name = DCSD001975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.107 -1.606 -0.290 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -1.791 -1.852 0.866 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -1.298 -1.051 -1.241 0.00 0.00 -0.449 OA BRANCH 3 4 ATOM 4 C LIG 1 0.033 -0.742 -0.813 0.00 0.00 +0.209 C ATOM 5 C LIG 1 0.796 -0.139 -1.973 0.00 0.00 +0.051 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -3.463 -1.884 -0.904 0.00 0.00 +0.130 C BRANCH 6 7 ATOM 7 C LIG 1 -4.443 -2.518 0.077 0.00 0.00 +0.121 C BRANCH 7 8 ATOM 8 N LIG 1 -5.705 -2.795 -0.570 0.00 0.00 -0.131 NA ATOM 9 H LIG 1 -6.285 -3.531 -0.206 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -6.069 -2.130 -1.228 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 5 ENDMDL MODEL 1776 REMARK Name = DCSD001976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.067 -0.518 3.084 0.00 0.00 -0.183 N ATOM 2 C LIG 1 0.372 -1.139 1.821 0.00 0.00 +0.215 C ATOM 3 C LIG 1 0.579 0.086 0.925 0.00 0.00 +0.260 C ATOM 4 N LIG 1 0.140 1.285 1.694 0.00 0.00 -0.090 NA ATOM 5 C LIG 1 -0.106 0.832 2.904 0.00 0.00 +0.480 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 -0.524 1.596 3.955 0.00 0.00 +0.289 N ATOM 7 H LIG 1 -1.100 1.178 4.657 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 N LIG 1 -0.173 2.901 4.058 0.00 0.00 +0.267 N ATOM 9 O LIG 1 -0.568 3.567 5.021 0.00 0.00 +0.085 OA ATOM 10 O LIG 1 0.538 3.304 3.132 0.00 0.00 -0.540 OA ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 1 11 ATOM 11 C LIG 1 -0.217 -1.312 4.252 0.00 0.00 +0.196 C BRANCH 11 13 ATOM 12 C LIG 1 0.941 -0.613 6.375 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.947 -1.355 5.199 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.060 -2.134 4.929 0.00 0.00 +0.099 A ATOM 15 N LIG 1 3.140 -2.218 5.738 0.00 0.00 -0.233 NA ATOM 16 C LIG 1 3.098 -1.483 6.872 0.00 0.00 +0.138 A ATOM 17 CL LIG 1 4.488 -1.618 7.869 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 2.034 -0.673 7.233 0.00 0.00 +0.031 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1777 REMARK Name = DCSD001977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.843 0.033 -0.586 0.00 0.00 -0.183 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.970 0.599 0.152 0.00 0.00 +0.203 C ATOM 3 C LIG 1 1.799 2.067 0.351 0.00 0.00 +0.055 C ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.498 0.100 -0.110 0.00 0.00 +0.387 C ATOM 5 C LIG 1 -1.371 0.827 -0.845 0.00 0.00 +0.444 C BRANCH 4 6 ATOM 6 N LIG 1 -0.906 -0.543 1.067 0.00 0.00 -0.026 N ATOM 7 H LIG 1 -1.877 -0.436 1.337 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.150 -1.465 1.880 0.00 0.00 +0.306 C ENDBRANCH 4 6 BRANCH 5 9 ATOM 9 N LIG 1 -2.726 0.960 -0.444 0.00 0.00 +0.095 N ATOM 10 O LIG 1 -3.595 0.548 -1.226 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -2.945 1.478 0.661 0.00 0.00 -0.576 OA ENDBRANCH 5 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 1.194 -0.516 -1.898 0.00 0.00 +0.231 C BRANCH 12 14 ATOM 13 C LIG 1 2.292 -2.703 -1.306 0.00 0.00 +0.004 A ATOM 14 C LIG 1 1.232 -2.017 -1.887 0.00 0.00 +0.043 A ATOM 15 C LIG 1 0.211 -2.762 -2.456 0.00 0.00 +0.100 A ATOM 16 N LIG 1 0.183 -4.113 -2.480 0.00 0.00 -0.233 NA ATOM 17 C LIG 1 1.231 -4.745 -1.905 0.00 0.00 +0.138 A ATOM 18 CL LIG 1 1.155 -6.458 -1.957 0.00 0.00 -0.061 Cl ATOM 19 C LIG 1 2.299 -4.093 -1.310 0.00 0.00 +0.031 A ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1778 REMARK Name = DCSD001978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.179 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.257 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.179 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.328 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.635 -1.172 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.885 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.208 -1.693 2.696 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 6 10 ATOM 10 N LIG 1 1.701 1.603 1.361 0.00 0.00 +0.084 N ATOM 11 O LIG 1 2.387 2.306 2.146 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 1.980 1.518 0.138 0.00 0.00 -0.576 OA ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1779 REMARK Name = DCSD001979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.015 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.110 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.069 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.087 A ATOM 5 CL LIG 1 -1.893 -2.380 -0.303 0.00 0.00 -0.075 Cl ATOM 6 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.956 1.224 -4.498 0.00 0.00 +0.394 C ATOM 8 O LIG 1 -0.217 2.244 -4.540 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.678 0.766 -5.423 0.00 0.00 -0.240 OA ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 1780 REMARK Name = DCSD001980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.020 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.917 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.137 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 8 O LIG 1 2.585 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.062 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.139 A ATOM 12 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.038 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.876 -0.462 -2.430 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 1.403 -0.884 -3.686 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 1781 REMARK Name = DCSD001982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 4 BR LIG 1 1.070 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.235 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.124 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.859 -1.725 0.917 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.662 -2.525 1.408 0.00 0.00 -0.281 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1782 REMARK Name = DCSD001983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.087 A ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.042 A ATOM 4 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.086 S ATOM 5 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.036 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 0.200 0.051 0.395 0.00 0.00 +0.388 C ATOM 7 O LIG 1 0.985 1.028 0.542 0.00 0.00 -0.240 OA ATOM 8 O LIG 1 -0.091 -0.823 1.257 0.00 0.00 -0.240 OA ENDBRANCH 2 6 TORSDOF 1 ENDMDL MODEL 1783 REMARK Name = DCSD001984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.173 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.077 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.993 -2.087 4.691 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.360 -2.766 5.053 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.851 -1.868 5.148 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 C LIG 1 2.874 -0.252 3.601 0.00 0.00 +0.237 C ATOM 11 O LIG 1 3.175 -0.702 4.709 0.00 0.00 -0.283 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1784 REMARK Name = DCSD001985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 2.473 1.054 0.917 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.109 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.862 -0.296 3.672 0.00 0.00 +0.390 C ATOM 9 O LIG 1 2.825 0.696 4.492 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.918 -1.013 3.501 0.00 0.00 -0.240 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 1785 REMARK Name = DCSD001986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 4 BR LIG 1 1.070 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.859 -1.725 0.917 0.00 0.00 +0.191 C ATOM 9 O LIG 1 -2.229 -1.326 -0.191 0.00 0.00 -0.290 OA ATOM 10 C LIG 1 -2.745 -2.707 1.629 0.00 0.00 +0.079 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1786 REMARK Name = DCSD001989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.711 -8.402 -0.086 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.532 -9.358 -0.198 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.945 -7.166 0.024 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.950 -10.208 0.523 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 -4.465 -10.412 1.954 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 -4.193 -11.837 2.440 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.661 -12.036 3.873 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1787 REMARK Name = DCSD001991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C GLY A 1 -2.138 1.454 -0.366 0.00 0.00 +0.261 C ATOM 2 O GLY A 1 -1.835 0.938 -1.439 0.00 0.00 -0.272 OA ATOM 3 N GLY A 2 -1.474 1.252 0.835 0.00 0.00 -0.192 N ATOM 4 H GLY A 2 -1.814 1.734 1.662 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA GLY A 2 -0.322 0.389 0.969 0.00 0.00 +0.229 C BRANCH 5 6 ATOM 6 C GLY A 2 0.083 0.457 2.432 0.00 0.00 +0.387 C ATOM 7 OXT GLY A 2 1.258 0.869 2.645 0.00 0.00 -0.244 OA ATOM 8 O GLY A 2 -0.801 0.081 3.252 0.00 0.00 -0.244 OA ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 9 ATOM 9 CA GLY A 1 -3.300 2.399 -0.199 0.00 0.00 +0.196 C BRANCH 9 10 ATOM 10 N GLY A 1 -3.975 2.583 -1.492 0.00 0.00 -0.121 NA ATOM 11 H1 GLY A 1 -4.042 1.796 -2.092 0.00 0.00 +0.000 HD ATOM 12 H2 GLY A 1 -4.505 3.413 -1.620 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1788 REMARK Name = DCSD001992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.350 2.787 -6.044 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.077 2.075 -7.004 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.592 2.949 -4.901 0.00 0.00 -0.196 N ATOM 5 H LIG 1 0.935 3.573 -4.177 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 2.611 3.585 -6.054 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 -1.692 3.141 -3.932 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 -2.591 2.505 -3.310 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -1.504 4.388 -3.995 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1789 REMARK Name = DCSD001993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.583 3.169 -4.748 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 0.521 4.235 -4.070 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.541 2.728 -5.445 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -1.354 2.175 -5.954 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -2.010 1.429 -6.093 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.317 2.957 -6.583 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1790 REMARK Name = DCSD001994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.555 1.372 3.955 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.262 0.365 4.584 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.158 0.198 5.570 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -1.053 -0.004 4.083 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.923 1.464 4.620 0.00 0.00 +0.335 C ATOM 6 O LIG 1 2.275 0.703 5.516 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.684 2.470 4.105 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 3.988 2.621 4.676 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 0.718 1.099 2.455 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 1.483 -0.197 2.173 0.00 0.00 +0.002 C ATOM 11 C LIG 1 1.664 -0.421 0.679 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1791 REMARK Name = DCSD001995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.125 -9.508 0.994 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -4.889 -10.743 1.140 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.980 -8.785 1.577 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.010 -8.184 -1.200 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 -5.859 -9.211 -1.955 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -6.673 -8.555 -3.059 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 1792 REMARK Name = DCSD001996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.976 -2.793 1.250 0.00 0.00 +0.405 C ATOM 2 O LIG 1 1.961 -4.012 1.084 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.873 -2.041 1.663 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -0.396 -2.696 1.978 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -1.541 -2.077 1.178 0.00 0.00 +0.041 C ATOM 6 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -0.228 0.086 1.070 0.00 0.00 +0.041 C ATOM 8 C LIG 1 0.895 -0.589 1.859 0.00 0.00 +0.098 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.133 NA ATOM 10 H LIG 1 -1.873 0.710 2.985 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -2.772 -0.787 3.055 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 12 ATOM 12 O LIG 1 3.092 -2.026 1.045 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 4.269 -2.723 0.619 0.00 0.00 +0.138 C ATOM 14 C LIG 1 4.646 -3.741 1.694 0.00 0.00 +0.044 C ATOM 15 C LIG 1 5.379 -1.689 0.445 0.00 0.00 +0.044 C ATOM 16 C LIG 1 3.968 -3.418 -0.708 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 1793 REMARK Name = DCSD001997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.237 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 2.388 0.066 4.676 0.00 0.00 -0.427 OA BRANCH 8 9 ATOM 9 C LIG 1 2.424 0.184 6.039 0.00 0.00 +0.441 C ATOM 10 O LIG 1 1.957 -0.630 6.827 0.00 0.00 -0.223 OA ATOM 11 N LIG 1 3.057 1.345 6.410 0.00 0.00 -0.048 N ATOM 12 H LIG 1 3.427 1.989 5.718 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.156 1.564 7.395 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 1794 REMARK Name = DCSD001998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.243 -0.742 -0.360 0.00 0.00 +0.187 C ATOM 2 N UNK 1 -0.089 0.516 -1.027 0.00 0.00 -0.196 NA ATOM 3 H UNK 1 -1.105 0.607 -1.073 0.00 0.00 +0.000 HD ATOM 4 C UNK 1 0.412 1.591 -0.175 0.00 0.00 +0.147 C ATOM 5 S UNK 1 0.215 1.065 1.548 0.00 0.00 -0.119 S ATOM 6 C UNK 1 -0.209 -0.633 1.087 0.00 0.00 +0.088 C ENDROOT BRANCH 1 7 ATOM 7 C UNK 1 -0.572 -1.797 -1.072 0.00 0.00 +0.381 C ATOM 8 O UNK 1 0.107 -2.713 -1.617 0.00 0.00 -0.244 OA ATOM 9 O UNK 1 -1.823 -1.631 -1.032 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1795 REMARK Name = DCSD001999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.612 1.342 0.298 0.00 0.00 +0.200 C ATOM 2 N LIG 1 0.324 0.548 0.909 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.400 -0.482 0.140 0.00 0.00 +0.136 C ATOM 4 BR LIG 1 1.544 -1.921 0.490 0.00 0.00 -0.026 Br ATOM 5 C LIG 1 -0.508 -0.397 -1.034 0.00 0.00 +0.127 C ATOM 6 N LIG 1 -1.147 0.911 -0.803 0.00 0.00 -0.220 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1796 REMARK Name = DCSD002000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.432 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.985 -6.617 -0.797 0.00 0.00 +0.441 C ATOM 17 O LIG 1 -1.464 -7.676 -1.130 0.00 0.00 -0.223 OA ATOM 18 N LIG 1 -3.163 -6.137 -1.315 0.00 0.00 -0.048 N ATOM 19 H LIG 1 -3.554 -5.253 -1.007 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -3.652 -6.678 -2.020 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 1797 REMARK Name = DCSD002001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 1.901 -1.749 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.276 0.989 -1.884 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -4.535 1.292 -2.578 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -4.743 2.646 -3.192 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -5.481 0.346 -2.650 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -5.322 -0.996 -2.063 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -4.124 -1.254 -1.415 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -6.210 -1.836 -2.149 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -3.111 -0.279 -1.323 0.00 0.00 +0.150 A ATOM 10 C LIG 1 -1.947 -0.649 -0.646 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -0.912 0.272 -0.523 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -1.049 1.545 -1.074 0.00 0.00 +0.015 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 0.272 -0.081 0.156 0.00 0.00 -0.307 N BRANCH 13 14 ATOM 14 C LIG 1 1.075 -1.199 -0.300 0.00 0.00 +0.091 C ATOM 15 C LIG 1 2.079 -0.762 -1.312 0.00 0.00 +0.023 C ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 0.695 0.660 1.328 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.105 0.085 2.570 0.00 0.00 +0.023 C ENDBRANCH 13 16 ENDBRANCH 11 13 TORSDOF 3 ENDMDL MODEL 1798 REMARK Name = DCSD002002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.266 1.476 7.157 0.00 0.00 +0.188 C ATOM 2 N LIG 1 -0.605 1.609 6.054 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.108 0.371 7.633 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.280 -0.765 6.842 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -3.080 -1.815 7.294 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.708 -1.728 8.537 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -3.536 -0.592 9.327 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.736 0.457 8.876 0.00 0.00 +0.002 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 -1.105 2.638 7.994 0.00 0.00 +0.123 C ATOM 10 N LIG 1 -0.977 3.574 8.668 0.00 0.00 -0.189 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 O LIG 1 0.067 2.837 6.000 0.00 0.00 -0.281 OA BRANCH 11 12 ATOM 12 C LIG 1 0.741 2.916 4.818 0.00 0.00 +0.537 C ATOM 13 O LIG 1 0.766 2.065 3.938 0.00 0.00 -0.201 OA BRANCH 12 14 ATOM 14 O LIG 1 1.389 4.116 4.783 0.00 0.00 -0.424 OA BRANCH 14 15 ATOM 15 C LIG 1 2.155 4.373 3.605 0.00 0.00 +0.140 C ATOM 16 C LIG 1 3.235 3.299 3.483 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.787 5.754 3.760 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.217 4.342 2.399 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 6 ENDMDL MODEL 1799 REMARK Name = DCSD002003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.978 -1.017 -2.296 0.00 0.00 -0.161 N ATOM 2 H LIG 1 -0.806 -1.942 -1.923 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.568 -0.746 -3.581 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -0.703 0.321 -4.170 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.644 -0.045 -1.447 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -2.990 0.317 -2.076 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -1.870 -0.648 -0.057 0.00 0.00 +0.033 C BRANCH 5 8 ATOM 8 C LIG 1 -0.734 1.193 -1.226 0.00 0.00 +0.382 C ATOM 9 O LIG 1 0.510 0.964 -1.284 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -1.325 2.290 -1.019 0.00 0.00 -0.244 OA ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 3 11 ATOM 11 O LIG 1 0.022 -1.857 -4.113 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.503 -1.727 -5.456 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -0.678 -1.393 -6.365 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.126 -3.063 -5.854 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.549 -0.614 -5.491 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 1800 REMARK Name = DCSD002004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 5 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.228 C BRANCH 6 7 ATOM 7 C LIG 1 -6.136 -5.878 1.440 0.00 0.00 +0.387 C ATOM 8 OXT LIG 1 -7.332 -5.895 1.022 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -5.710 -5.921 2.627 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -5.485 -6.449 -1.010 0.00 0.00 +0.146 C ATOM 11 C LIG 1 -5.838 -7.927 -0.870 0.00 0.00 +0.035 C BRANCH 10 12 ATOM 12 O LIG 1 -6.614 -5.756 -1.542 0.00 0.00 -0.359 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.317 -5.180 -2.804 0.00 0.00 +0.093 C ATOM 14 C LIG 1 -5.175 -4.181 -2.627 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -7.579 -4.471 -3.294 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -5.919 -6.297 -3.768 0.00 0.00 +0.030 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 21 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 30 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1801 REMARK Name = DCSD002005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.230 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -1.111 -2.727 -0.729 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -2.025 -2.217 -0.092 0.00 0.00 -0.273 OA ATOM 4 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.193 N ATOM 5 H SER A 1 0.421 -2.640 -2.114 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -0.792 -4.172 -0.528 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.387 C ATOM 8 OXT SER A 1 0.222 0.703 -3.815 0.00 0.00 -0.244 OA ATOM 9 O SER A 1 -0.335 -1.468 -4.239 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.215 C BRANCH 10 11 ATOM 11 OG SER A 1 1.747 -0.057 -1.151 0.00 0.00 -0.218 OA ATOM 12 H SER A 1 1.985 0.172 -2.063 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1802 REMARK Name = DCSD002006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N TRP A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H TRP A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA TRP A 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C TRP A 1 -5.803 -6.865 -0.527 0.00 0.00 +0.385 C ATOM 22 OXT TRP A 1 -5.943 -6.546 -1.744 0.00 0.00 -0.244 OA ATOM 23 O TRP A 1 -6.170 -7.915 0.069 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB TRP A 1 -5.916 -5.286 1.492 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 CG TRP A 1 -5.208 -4.250 2.304 0.00 0.00 +0.001 C ATOM 26 CD2 TRP A 1 -4.411 -4.443 3.477 0.00 0.00 +0.015 C ATOM 27 CE2 TRP A 1 -3.970 -3.108 3.854 0.00 0.00 +0.081 C ATOM 28 NE1 TRP A 1 -4.399 -2.209 3.071 0.00 0.00 -0.244 NA ATOM 29 CZ2 TRP A 1 -3.191 -2.915 4.929 0.00 0.00 +0.019 C ATOM 30 CH2 TRP A 1 -2.796 -4.081 5.713 0.00 0.00 +0.002 C ATOM 31 CZ3 TRP A 1 -3.206 -5.318 5.363 0.00 0.00 +0.000 C ATOM 32 CE3 TRP A 1 -4.054 -5.519 4.192 0.00 0.00 +0.001 C ATOM 33 CD1 TRP A 1 -5.154 -2.915 2.128 0.00 0.00 +0.095 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1803 REMARK Name = DCSD002007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.418 -1.191 2.446 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.025 -3.124 0.998 0.00 0.00 +0.422 C ATOM 3 O LIG 1 3.626 -4.004 1.753 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.968 -1.768 1.241 0.00 0.00 -0.159 N ATOM 5 H LIG 1 4.334 -1.138 0.533 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 4.599 -3.364 -0.226 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 4.723 -4.722 -0.610 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 4.906 -2.312 -5.137 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.627 -2.359 -4.573 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.403 -3.238 -3.525 0.00 0.00 -0.004 A ATOM 11 C LIG 1 4.445 -4.061 -3.041 0.00 0.00 -0.015 A ATOM 12 C LIG 1 3.944 -4.936 -1.901 0.00 0.00 +0.088 C ATOM 13 C LIG 1 2.492 -4.492 -1.792 0.00 0.00 -0.015 A ATOM 14 C LIG 1 1.517 -4.948 -0.919 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.239 -4.395 -1.012 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.049 -3.407 -1.969 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.936 -2.954 -2.852 0.00 0.00 -0.000 A ATOM 18 C LIG 1 5.712 -4.021 -3.601 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.205 -3.502 -2.759 0.00 0.00 -0.004 A ATOM 20 C LIG 1 5.937 -3.136 -4.657 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 4.496 -1.141 3.544 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 4.255 -1.874 4.547 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 5.488 -0.391 3.325 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 2.781 0.174 2.161 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 C LIG 1 1.733 0.115 1.119 0.00 0.00 -0.001 C ATOM 26 C LIG 1 1.917 0.331 -0.294 0.00 0.00 +0.014 C ATOM 27 C LIG 1 0.596 0.168 -0.920 0.00 0.00 +0.070 C ATOM 28 N LIG 1 -0.269 -0.106 -0.030 0.00 0.00 -0.243 N ATOM 29 C LIG 1 -1.804 -0.365 -0.216 0.00 0.00 +0.421 C ATOM 30 O LIG 1 -2.277 -0.307 -1.339 0.00 0.00 -0.223 OA ATOM 31 C LIG 1 0.466 0.315 -2.250 0.00 0.00 +0.018 C ATOM 32 C LIG 1 1.650 0.635 -3.044 0.00 0.00 +0.002 C ATOM 33 C LIG 1 2.856 0.782 -2.461 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.005 0.625 -1.022 0.00 0.00 +0.001 C ATOM 35 C LIG 1 0.416 -0.142 1.227 0.00 0.00 +0.082 C BRANCH 29 36 ATOM 36 O LIG 1 -2.461 -0.636 0.944 0.00 0.00 -0.440 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.865 -0.878 0.809 0.00 0.00 +0.138 C ATOM 38 C LIG 1 -4.520 0.370 0.221 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -4.417 -1.169 2.204 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -4.065 -2.083 -0.109 0.00 0.00 +0.044 C ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9 ENDMDL MODEL 1804 REMARK Name = DCSD002008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.608 -6.131 0.162 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.442 -5.476 -0.862 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.818 -6.907 1.640 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.595 -6.761 0.843 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.293 -6.627 0.302 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.446 -10.085 4.021 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.267 -8.780 4.490 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.370 -7.737 3.584 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.645 -7.991 2.222 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.716 -6.686 1.442 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.431 -5.663 2.532 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.369 -4.284 2.421 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.100 -3.542 3.573 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.097 -4.180 4.809 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.027 -5.572 4.918 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.828 -9.283 1.754 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.239 -6.308 3.775 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.724 -10.334 2.667 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.875 -7.070 -0.031 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.156 -7.226 -1.252 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.166 -7.804 0.958 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.663 -4.906 1.407 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.014 -3.552 1.453 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -5.525 -2.508 0.683 0.00 0.00 -0.001 A ATOM 27 C LIG 1 -4.923 -1.250 0.726 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -3.810 -1.037 1.540 0.00 0.00 +0.138 A ATOM 29 C LIG 1 -3.299 -2.082 2.310 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -3.901 -3.339 2.267 0.00 0.00 -0.001 A BRANCH 28 31 ATOM 31 O LIG 1 -3.223 0.190 1.583 0.00 0.00 -0.483 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.178 0.444 0.645 0.00 0.00 +0.133 C ATOM 33 C LIG 1 -1.052 -0.559 0.889 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -1.687 1.871 0.879 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -2.744 0.294 -0.766 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 1805 REMARK Name = DCSD002009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.426 -2.384 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.430 -4.479 -4.638 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.350 -4.534 -3.757 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 2.221 -4.586 -5.979 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.064 -4.530 -6.456 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 3.184 -2.678 1.579 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 3.497 -1.829 2.021 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.777 -3.418 2.125 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 4.061 -1.807 -0.548 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.203 -1.650 -0.128 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 3.539 -1.202 -1.651 0.00 0.00 -0.448 OA BRANCH 16 17 ATOM 17 C LIG 1 4.421 -0.319 -2.352 0.00 0.00 +0.209 C ATOM 18 C LIG 1 3.691 0.265 -3.542 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1806 REMARK Name = DCSD002010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.567 -0.817 -1.101 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.764 -1.812 -1.051 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.628 0.050 -1.258 0.00 0.00 +0.422 C ATOM 5 O LIG 1 2.550 1.271 -1.334 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.795 -0.659 -1.317 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 4.988 0.117 -1.479 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 6.170 -0.807 -1.525 0.00 0.00 +0.021 A ATOM 9 C LIG 1 6.608 -1.317 -2.747 0.00 0.00 -0.001 A ATOM 10 C LIG 1 7.707 -2.176 -2.791 0.00 0.00 -0.000 A ATOM 11 C LIG 1 8.367 -2.524 -1.612 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.929 -2.013 -0.390 0.00 0.00 -0.000 A ATOM 13 C LIG 1 6.830 -1.155 -0.347 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -0.579 -1.518 -1.703 0.00 0.00 +0.385 C ATOM 15 OXT LIG 1 -1.173 -1.209 -2.774 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -0.528 -2.635 -1.110 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 17 21 ATOM 18 C LIG 1 -4.162 1.269 1.039 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -3.896 -0.100 1.049 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.591 -0.558 0.863 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -1.553 0.352 0.667 0.00 0.00 -0.020 A ATOM 22 C LIG 1 -1.819 1.722 0.657 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -3.123 2.180 0.843 0.00 0.00 +0.037 A BRANCH 18 24 ATOM 24 O LIG 1 -5.434 1.717 1.222 0.00 0.00 -0.471 OA BRANCH 24 25 ATOM 25 C LIG 1 -6.447 0.732 1.417 0.00 0.00 +0.232 C BRANCH 25 29 ATOM 26 C LIG 1 -10.240 2.690 1.845 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.791 2.307 0.581 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -8.558 1.671 0.442 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -7.774 1.416 1.567 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -8.223 1.798 2.831 0.00 0.00 -0.001 A ATOM 31 C LIG 1 -9.456 2.435 2.970 0.00 0.00 -0.000 A ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1807 REMARK Name = DCSD002012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.426 -2.384 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.430 -4.479 -4.638 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.350 -4.534 -3.757 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 2.221 -4.586 -5.979 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.064 -4.530 -6.456 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 3.184 -2.678 1.579 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 3.497 -1.829 2.021 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.777 -3.418 2.125 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 4.061 -1.807 -0.548 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.203 -1.650 -0.128 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 3.539 -1.202 -1.651 0.00 0.00 -0.448 OA BRANCH 16 17 ATOM 17 C LIG 1 4.421 -0.319 -2.352 0.00 0.00 +0.209 C ATOM 18 C LIG 1 3.691 0.265 -3.542 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1808 REMARK Name = DCSD002013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.131 0.468 -2.398 0.00 0.00 +0.338 C ATOM 2 O LIG 1 -0.804 -0.276 -2.120 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.120 0.841 -1.539 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 1.029 0.303 -0.215 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 4.332 1.746 2.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.138 2.465 2.076 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.064 1.996 1.319 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.184 0.808 0.599 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.379 0.088 0.635 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.453 0.558 1.391 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 CA LIG 1 0.301 1.093 -3.777 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 N LIG 1 -0.691 0.621 -4.710 0.00 0.00 -0.118 NA ATOM 13 H1 LIG 1 -0.872 1.157 -5.542 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -1.033 -0.321 -4.624 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.291 2.615 -3.695 0.00 0.00 +0.212 C BRANCH 15 16 ATOM 16 O LIG 1 1.567 3.093 -3.286 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 1.504 4.061 -3.252 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1809 REMARK Name = DCSD002014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.371 1.756 -1.771 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.189 0.214 -1.835 0.00 0.00 +0.027 C ATOM 3 C LIG 1 0.009 -0.208 -2.731 0.00 0.00 +0.002 C ATOM 4 C LIG 1 2.477 -0.434 -2.387 0.00 0.00 +0.002 C ATOM 5 C LIG 1 0.950 -0.349 -0.419 0.00 0.00 +0.002 C ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 N LIG 1 1.661 2.360 -3.050 0.00 0.00 -0.121 NA ATOM 7 H LIG 1 1.448 3.333 -3.187 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 2.247 1.865 -3.699 0.00 0.00 +0.000 HD ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.158 2.506 -1.246 0.00 0.00 +0.335 C ATOM 10 O LIG 1 -0.873 1.979 -0.846 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 0.407 3.849 -1.270 0.00 0.00 -0.443 OA ATOM 12 C LIG 1 -0.648 4.682 -0.778 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1810 REMARK Name = DCSD002015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.911 1.224 -1.554 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.637 2.566 -1.754 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.785 2.465 -2.277 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.016 3.602 -1.388 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.275 1.177 -2.379 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 0.996 0.515 -2.153 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 0.268 1.651 -3.264 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.574 0.932 -0.089 0.00 0.00 +0.066 C BRANCH 8 9 ATOM 9 C LIG 1 -1.814 0.834 0.795 0.00 0.00 +0.184 C BRANCH 9 10 ATOM 10 O LIG 1 -1.428 0.563 2.136 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 -2.245 0.509 2.657 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1811 REMARK Name = DCSD002016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.923 1.464 4.620 0.00 0.00 +0.334 C ATOM 2 O LIG 1 2.784 2.259 4.255 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 2.060 0.579 5.647 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 3.319 0.606 6.329 0.00 0.00 +0.136 C ATOM 5 C LIG 1 4.423 0.273 5.326 0.00 0.00 +0.044 C ATOM 6 C LIG 1 3.265 -0.444 7.436 0.00 0.00 +0.044 C ATOM 7 C LIG 1 3.522 2.001 6.920 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.555 1.372 3.955 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 0.472 2.249 2.814 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 1.300 2.419 2.268 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.434 2.510 2.463 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.548 1.680 4.973 0.00 0.00 +0.030 C BRANCH 12 13 ATOM 13 C LIG 1 -0.404 3.072 5.594 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -1.487 3.333 6.629 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1812 REMARK Name = DCSD002017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.448 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.209 C ATOM 12 C LIG 1 -3.318 -3.013 -5.010 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1813 REMARK Name = DCSD002018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.733 3.811 0.336 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.080 4.542 -0.850 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.673 4.377 -1.956 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.047 5.221 -0.593 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.230 4.772 1.295 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -3.571 5.656 0.962 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -3.414 4.468 2.234 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.800 2.795 1.007 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -1.298 1.726 0.031 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -0.328 0.769 0.707 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1814 REMARK Name = DCSD002019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.733 3.811 0.336 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.080 4.542 -0.850 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.673 4.377 -1.956 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.047 5.221 -0.593 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.230 4.772 1.295 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -3.571 5.656 0.962 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -3.414 4.468 2.234 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.800 2.795 1.007 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -1.298 1.726 0.031 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -0.328 0.769 0.707 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1815 REMARK Name = DCSD002020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.215 -1.626 2.898 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -1.773 -2.535 2.962 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.547 -1.573 2.551 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -4.218 -0.553 2.432 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -1.412 -0.452 3.175 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C LIG 1 -0.239 -0.287 2.162 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.723 -0.289 0.699 0.00 0.00 +0.002 C ATOM 8 C LIG 1 0.785 -1.427 2.339 0.00 0.00 +0.002 C ATOM 9 C LIG 1 0.496 1.046 2.427 0.00 0.00 +0.002 C ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 -0.972 -0.434 4.653 0.00 0.00 +0.384 C ATOM 11 OXT LIG 1 -1.464 0.486 5.364 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -0.153 -1.343 4.973 0.00 0.00 -0.244 OA ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 -4.019 -2.840 2.355 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.399 -2.942 1.987 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -6.247 -2.338 3.105 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -5.720 -4.425 1.810 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -5.609 -2.187 0.675 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 1816 REMARK Name = DCSD002021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.911 1.224 -1.554 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.637 2.566 -1.754 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.785 2.465 -2.277 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.016 3.602 -1.388 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.275 1.177 -2.379 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 0.996 0.515 -2.153 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 0.268 1.651 -3.264 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.574 0.932 -0.089 0.00 0.00 +0.066 C BRANCH 8 9 ATOM 9 C LIG 1 -1.814 0.834 0.795 0.00 0.00 +0.184 C BRANCH 9 10 ATOM 10 O LIG 1 -1.428 0.563 2.136 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 -2.245 0.509 2.657 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1817 REMARK Name = DCSD002022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.653 -3.777 -0.562 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.844 -4.934 -0.873 0.00 0.00 -0.121 NA ATOM 3 H1 LIG 1 -0.035 -5.124 -0.309 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -1.210 -5.626 -1.501 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.518 -3.400 -1.778 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 -3.763 -3.523 -1.591 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -1.901 -3.023 -2.813 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.786 -2.619 -0.054 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -1.618 -1.387 0.329 0.00 0.00 +0.014 C BRANCH 9 10 ATOM 10 C LIG 1 -0.746 -0.216 0.775 0.00 0.00 +0.114 C BRANCH 10 11 ATOM 11 C LIG 1 -1.474 1.091 1.108 0.00 0.00 +0.365 C ATOM 12 O LIG 1 -2.726 1.091 0.952 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -0.713 2.026 1.490 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1818 REMARK Name = DCSD002023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 2 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C VAL A 1 -3.765 1.769 -0.705 0.00 0.00 +0.384 C ATOM 7 OXT VAL A 1 -4.636 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 8 O VAL A 1 -3.932 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB VAL A 1 -1.312 1.532 0.158 0.00 0.00 +0.031 C ATOM 10 CG2 VAL A 1 0.123 1.204 -0.270 0.00 0.00 +0.002 C ATOM 11 CG1 VAL A 1 -1.702 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -1.826 -1.452 -3.227 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -2.399 -1.157 -5.543 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 -1.512 -3.335 -4.661 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -0.004 -1.330 -4.790 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 1819 REMARK Name = DCSD002024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.539 -0.149 -2.959 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -2.944 0.678 -3.768 0.00 0.00 -0.273 OA ATOM 4 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.196 N ATOM 5 H VAL A 1 -1.883 -0.694 -1.077 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -2.365 -1.569 -3.385 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 CB VAL A 1 -0.914 1.905 -0.570 0.00 0.00 +0.031 C ATOM 8 CG2 VAL A 1 0.094 1.890 -1.725 0.00 0.00 +0.002 C ATOM 9 CG1 VAL A 1 -0.349 1.120 0.619 0.00 0.00 +0.002 C ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C VAL A 1 -3.404 1.433 0.058 0.00 0.00 +0.384 C ATOM 11 OXT VAL A 1 -4.313 0.562 -0.070 0.00 0.00 -0.244 OA ATOM 12 O VAL A 1 -3.298 2.343 0.927 0.00 0.00 -0.244 OA ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1820 REMARK Name = DCSD002025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.093 -2.829 -3.993 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.098 -3.331 -4.474 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.726 -3.651 -5.819 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.277 -4.803 -5.785 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.995 -4.066 -6.561 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.109 -2.410 -6.461 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 -0.492 -2.062 -1.438 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 -0.390 -2.061 -0.438 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.208 -1.513 -1.881 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 1.244 -3.838 -1.598 0.00 0.00 +0.029 C ATOM 13 C LIG 1 0.244 -4.872 -1.070 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.200 -3.416 -0.478 0.00 0.00 +0.002 C ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1821 REMARK Name = DCSD002026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N TRP A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H TRP A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA TRP A 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C TRP A 1 -5.803 -6.865 -0.527 0.00 0.00 +0.385 C ATOM 22 OXT TRP A 1 -5.943 -6.546 -1.744 0.00 0.00 -0.244 OA ATOM 23 O TRP A 1 -6.170 -7.915 0.069 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB TRP A 1 -5.916 -5.286 1.492 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 CG TRP A 1 -5.208 -4.250 2.304 0.00 0.00 +0.001 C ATOM 26 CD2 TRP A 1 -4.411 -4.443 3.477 0.00 0.00 +0.015 C ATOM 27 CE2 TRP A 1 -3.970 -3.108 3.854 0.00 0.00 +0.081 C ATOM 28 NE1 TRP A 1 -4.399 -2.209 3.071 0.00 0.00 -0.244 NA ATOM 29 CZ2 TRP A 1 -3.191 -2.915 4.929 0.00 0.00 +0.019 C ATOM 30 CH2 TRP A 1 -2.796 -4.081 5.713 0.00 0.00 +0.002 C ATOM 31 CZ3 TRP A 1 -3.206 -5.318 5.363 0.00 0.00 +0.000 C ATOM 32 CE3 TRP A 1 -4.054 -5.519 4.192 0.00 0.00 +0.001 C ATOM 33 CD1 TRP A 1 -5.154 -2.915 2.128 0.00 0.00 +0.095 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1822 REMARK Name = DCSD002027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 2 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C VAL A 1 -3.765 1.769 -0.705 0.00 0.00 +0.384 C ATOM 7 OXT VAL A 1 -4.636 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 8 O VAL A 1 -3.932 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB VAL A 1 -1.312 1.532 0.158 0.00 0.00 +0.031 C ATOM 10 CG2 VAL A 1 0.123 1.204 -0.270 0.00 0.00 +0.002 C ATOM 11 CG1 VAL A 1 -1.702 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -1.826 -1.452 -3.227 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -2.399 -1.157 -5.543 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 -1.512 -3.335 -4.661 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -0.004 -1.330 -4.790 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 1823 REMARK Name = DCSD002028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N VAL A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H VAL A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA VAL A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 CB VAL A 1 -5.481 -8.164 -0.669 0.00 0.00 +0.031 C ATOM 22 CG2 VAL A 1 -5.110 -7.012 -1.610 0.00 0.00 +0.002 C ATOM 23 CG1 VAL A 1 -6.484 -7.671 0.381 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C VAL A 1 -4.494 -10.026 0.872 0.00 0.00 +0.384 C ATOM 25 OXT VAL A 1 -3.641 -10.207 1.790 0.00 0.00 -0.244 OA ATOM 26 O VAL A 1 -5.510 -10.720 0.589 0.00 0.00 -0.244 OA ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1824 REMARK Name = DCSD002029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N VAL A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H VAL A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA VAL A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 CB VAL A 1 -5.481 -8.164 -0.669 0.00 0.00 +0.031 C ATOM 22 CG2 VAL A 1 -5.110 -7.012 -1.610 0.00 0.00 +0.002 C ATOM 23 CG1 VAL A 1 -6.484 -7.671 0.381 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C VAL A 1 -4.494 -10.026 0.872 0.00 0.00 +0.384 C ATOM 25 OXT VAL A 1 -3.641 -10.207 1.790 0.00 0.00 -0.244 OA ATOM 26 O VAL A 1 -5.510 -10.720 0.589 0.00 0.00 -0.244 OA ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1825 REMARK Name = DCSD002030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.448 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.209 C ATOM 12 C LIG 1 -3.318 -3.013 -5.010 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1826 REMARK Name = DCSD002031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ATOM 3 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 4 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.827 -1.452 -3.227 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.642 -6.079 -4.966 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -2.757 -5.294 -5.262 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.689 -3.908 -5.129 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.507 -3.305 -4.700 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.392 -4.089 -4.403 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -0.460 -5.476 -4.537 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 CB VAL A 1 -1.311 1.532 0.158 0.00 0.00 +0.031 C ATOM 15 CG2 VAL A 1 0.124 1.203 -0.270 0.00 0.00 +0.002 C ATOM 16 CG1 VAL A 1 -1.701 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C VAL A 1 -3.764 1.769 -0.705 0.00 0.00 +0.384 C ATOM 18 OXT VAL A 1 -4.635 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 19 O VAL A 1 -3.931 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1827 REMARK Name = DCSD002032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TYR A 1 4.074 -2.243 -0.112 0.00 0.00 +0.060 C ENDROOT BRANCH 1 3 ATOM 2 CD1 TYR A 1 2.917 -1.577 2.002 0.00 0.00 -0.001 A ATOM 3 CG TYR A 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 CD2 TYR A 1 1.845 -1.112 -0.113 0.00 0.00 -0.001 A ATOM 5 CE2 TYR A 1 0.766 -0.540 0.561 0.00 0.00 +0.042 A ATOM 6 CZ TYR A 1 0.762 -0.486 1.954 0.00 0.00 +0.196 A ATOM 7 CE1 TYR A 1 1.838 -1.005 2.675 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 OH TYR A 1 -0.291 0.071 2.612 0.00 0.00 -0.287 OA ATOM 9 HH TYR A 1 -0.956 0.385 1.977 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 CA TYR A 1 5.180 -1.235 -0.451 0.00 0.00 +0.202 C BRANCH 10 11 ATOM 11 N TYR A 1 6.300 -1.943 -1.125 0.00 0.00 -0.195 N ATOM 12 H TYR A 1 6.295 -2.025 -2.119 0.00 0.00 +0.000 HD ATOM 13 C UNK A 0 7.330 -2.483 -0.421 0.00 0.00 +0.242 C ATOM 14 O UNK A 0 7.497 -2.478 0.793 0.00 0.00 -0.273 OA ATOM 15 C UNK A 0 8.339 -3.146 -1.299 0.00 0.00 +0.096 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C TYR A 1 4.812 -0.129 -1.449 0.00 0.00 +0.385 C ATOM 17 OXT TYR A 1 5.016 1.057 -1.068 0.00 0.00 -0.244 OA ATOM 18 O TYR A 1 4.338 -0.547 -2.546 0.00 0.00 -0.244 OA ENDBRANCH 10 16 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1828 REMARK Name = DCSD002033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 2.564 0.295 -1.314 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 2.357 1.500 -1.417 0.00 0.00 -0.225 OA ATOM 4 N TYR A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 5 H TYR A 1 1.903 -1.641 -1.048 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 3.798 -0.289 -1.379 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.900 0.603 -1.582 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 8.534 -1.674 -1.717 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 7.822 -1.426 -2.890 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 6.641 -0.686 -2.846 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 6.171 -0.193 -1.629 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 6.884 -0.441 -0.455 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 8.065 -1.181 -0.499 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C TYR A 1 -0.468 -1.610 -1.662 0.00 0.00 +0.385 C ATOM 15 OXT TYR A 1 -1.108 -1.391 -2.728 0.00 0.00 -0.244 OA ATOM 16 O TYR A 1 -0.290 -2.700 -1.044 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB TYR A 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 17 18 ATOM 18 CG TYR A 1 -1.594 0.208 0.682 0.00 0.00 -0.020 A ATOM 19 CD2 TYR A 1 -2.527 -0.801 0.919 0.00 0.00 -0.001 A ATOM 20 CE2 TYR A 1 -3.869 -0.477 1.119 0.00 0.00 +0.042 A ATOM 21 CZ TYR A 1 -4.277 0.857 1.082 0.00 0.00 +0.196 A ATOM 22 CE1 TYR A 1 -3.344 1.866 0.846 0.00 0.00 +0.042 A ATOM 23 CD1 TYR A 1 -2.002 1.541 0.646 0.00 0.00 -0.001 A BRANCH 21 24 ATOM 24 OH TYR A 1 -5.587 1.174 1.279 0.00 0.00 -0.287 OA ATOM 25 HH TYR A 1 -6.108 0.369 1.430 0.00 0.00 +0.000 HD ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1829 REMARK Name = DCSD002034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.568 -0.746 -3.581 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -0.703 0.321 -4.170 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -0.978 -1.017 -2.296 0.00 0.00 -0.161 N ATOM 4 H LIG 1 -0.806 -1.942 -1.923 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.644 -0.045 -1.447 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -2.990 0.317 -2.076 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -1.870 -0.648 -0.057 0.00 0.00 +0.033 C BRANCH 5 8 ATOM 8 C LIG 1 -0.734 1.193 -1.226 0.00 0.00 +0.382 C ATOM 9 O LIG 1 0.510 0.964 -1.284 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -1.325 2.290 -1.019 0.00 0.00 -0.244 OA ENDBRANCH 5 8 ENDBRANCH 3 5 BRANCH 1 11 ATOM 11 O LIG 1 0.022 -1.857 -4.113 0.00 0.00 -0.428 OA BRANCH 11 12 ATOM 12 C LIG 1 0.503 -1.727 -5.456 0.00 0.00 +0.237 C BRANCH 12 16 ATOM 13 C LIG 1 2.258 -5.444 -6.683 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.901 -5.207 -6.903 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.331 -3.998 -6.504 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.117 -3.027 -5.885 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.474 -3.264 -5.665 0.00 0.00 -0.001 A ATOM 18 C LIG 1 3.044 -4.473 -6.064 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1830 REMARK Name = DCSD002035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.056 C ENDROOT BRANCH 1 9 ATOM 2 C LIG 1 0.444 1.201 -2.011 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.192 0.555 -0.938 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.502 -0.033 0.050 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -0.953 -0.029 0.057 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.441 -0.628 1.062 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.317 -1.060 1.776 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -1.648 0.562 -0.925 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.905 1.204 -2.005 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 C LIG 1 3.051 -1.915 0.749 0.00 0.00 +0.175 C BRANCH 11 12 ATOM 12 C LIG 1 2.416 -3.284 0.539 0.00 0.00 +0.279 C ATOM 13 O LIG 1 1.717 -3.844 1.380 0.00 0.00 -0.270 OA ATOM 14 N LIG 1 2.732 -3.844 -0.681 0.00 0.00 -0.086 N ATOM 15 H LIG 1 2.385 -4.753 -0.969 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.332 -3.327 -1.315 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 N LIG 1 4.383 -2.172 1.299 0.00 0.00 -0.123 NA ATOM 18 H LIG 1 4.871 -2.978 0.980 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 4.827 -1.439 1.805 0.00 0.00 +0.000 HD ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1831 REMARK Name = DCSD002036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ATOM 3 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 4 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.827 -1.452 -3.227 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.642 -6.079 -4.966 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -2.757 -5.294 -5.262 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.689 -3.908 -5.129 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.507 -3.305 -4.700 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.392 -4.089 -4.403 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -0.460 -5.476 -4.537 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 CB VAL A 1 -1.311 1.532 0.158 0.00 0.00 +0.031 C ATOM 15 CG2 VAL A 1 0.124 1.203 -0.270 0.00 0.00 +0.002 C ATOM 16 CG1 VAL A 1 -1.701 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C VAL A 1 -3.764 1.769 -0.705 0.00 0.00 +0.384 C ATOM 18 OXT VAL A 1 -4.635 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 19 O VAL A 1 -3.931 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1832 REMARK Name = DCSD002037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 -6.105 5.809 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.900 -5.032 5.226 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.718 -4.796 3.873 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.132 -5.624 3.106 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.169 -5.152 1.659 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -0.780 -3.963 1.702 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -1.146 -3.118 0.667 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.032 -2.077 0.949 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.533 -1.891 2.248 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.156 -2.743 3.291 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.812 -6.685 3.681 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.277 -3.776 3.012 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.628 -6.923 5.045 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.608 -6.606 0.999 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.184 -7.577 0.210 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.588 -8.100 -0.730 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.492 -7.895 0.590 0.00 0.00 -0.235 N ATOM 19 C LIG 1 -4.151 -7.241 1.716 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 20 C LIG 1 -4.277 -8.898 -0.115 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 C LIG 1 -3.638 -10.301 -0.002 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -4.536 -11.379 -0.620 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -3.292 -10.681 1.442 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -4.625 -8.445 -1.550 0.00 0.00 +0.383 C ATOM 25 O LIG 1 -5.854 -8.229 -1.762 0.00 0.00 -0.244 OA ATOM 26 O LIG 1 -3.659 -8.368 -2.359 0.00 0.00 -0.244 OA ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1833 REMARK Name = DCSD002038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.434 -0.774 -2.725 0.00 0.00 +0.170 C ATOM 2 C LIG 1 -1.464 -1.461 -1.815 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.159 -1.863 -3.808 0.00 0.00 +0.380 C ATOM 4 O LIG 1 -0.909 -1.823 -4.826 0.00 0.00 -0.244 OA ATOM 5 O LIG 1 0.775 -2.676 -3.547 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N LIG 1 -1.048 0.412 -3.303 0.00 0.00 -0.123 NA ATOM 7 H LIG 1 -0.454 1.096 -3.725 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -2.038 0.414 -3.443 0.00 0.00 +0.000 HD ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.875 -0.415 -1.961 0.00 0.00 +0.027 C ATOM 10 C LIG 1 1.978 0.082 -2.910 0.00 0.00 +0.002 C ATOM 11 C LIG 1 0.677 0.620 -0.844 0.00 0.00 +0.002 C ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1834 REMARK Name = DCSD002040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.804 -1.048 -0.918 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -1.502 -1.034 0.274 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.207 0.085 -1.640 0.00 0.00 -0.235 N ATOM 4 C LIG 1 -2.557 0.012 -3.059 0.00 0.00 +0.119 C ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.779 -2.187 -1.680 0.00 0.00 -0.429 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.375 -3.387 -1.009 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -1.458 -6.645 -3.799 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.294 -5.893 -3.639 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.267 -4.833 -2.732 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.404 -4.527 -1.985 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.568 -5.279 -2.144 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.595 -6.339 -3.051 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 -2.300 1.391 -1.022 0.00 0.00 +0.181 C BRANCH 13 14 ATOM 14 C LIG 1 -0.921 1.885 -0.530 0.00 0.00 +0.029 C ATOM 15 C LIG 1 -0.994 3.325 -0.007 0.00 0.00 +0.002 C ATOM 16 C LIG 1 0.166 1.780 -1.606 0.00 0.00 +0.002 C ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -3.434 1.446 0.026 0.00 0.00 +0.383 C ATOM 18 O LIG 1 -4.405 2.201 -0.273 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -3.259 0.761 1.072 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1835 REMARK Name = DCSD002041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.653 -3.777 -0.562 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.499 -4.293 0.489 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -3.500 -4.137 0.419 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.024 -4.986 1.583 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.848 -5.252 1.807 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.067 -5.338 2.393 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.721 -6.067 3.575 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.043 -7.372 3.161 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.015 -6.352 4.335 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.780 -5.208 4.418 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.228 -2.453 -1.097 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -1.493 -1.444 -0.889 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.352 -2.516 -1.667 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -1.433 -4.828 -1.659 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 -0.501 -4.328 -2.771 0.00 0.00 +0.014 C BRANCH 15 16 ATOM 16 C LIG 1 -0.336 -5.354 -3.890 0.00 0.00 +0.114 C BRANCH 16 17 ATOM 17 C LIG 1 0.516 -4.925 -5.090 0.00 0.00 +0.365 C ATOM 18 O LIG 1 0.978 -3.752 -5.059 0.00 0.00 -0.246 OA ATOM 19 O LIG 1 0.639 -5.813 -5.982 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 1836 REMARK Name = DCSD002042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.369 -1.096 0.218 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N UNK 1 -2.062 -0.389 1.274 0.00 0.00 -0.120 NA ATOM 3 H UNK 1 -1.624 -0.316 2.174 0.00 0.00 +0.000 HD ATOM 4 H UNK 1 -2.854 0.179 1.035 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C UNK 1 -0.458 -2.218 0.757 0.00 0.00 +0.383 C ATOM 6 O UNK 1 0.783 -2.042 0.599 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 -1.057 -3.177 1.324 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -2.332 -1.495 -0.904 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -1.493 -2.107 -2.402 0.00 0.00 -0.133 S BRANCH 9 10 ATOM 10 C UNK 1 -0.982 -0.512 -3.078 0.00 0.00 +0.084 C BRANCH 10 12 ATOM 11 C UNK 1 -0.622 -0.186 -5.531 0.00 0.00 -0.004 C ATOM 12 C UNK 1 -0.240 -0.709 -4.361 0.00 0.00 -0.015 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1837 REMARK Name = DCSD002043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.647 -0.307 -2.619 0.00 0.00 -0.159 N ATOM 2 H LIG 1 1.657 -0.264 -2.670 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.081 0.580 -3.375 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.305 0.653 -3.421 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.044 -1.303 -1.750 0.00 0.00 +0.205 C ATOM 6 C LIG 1 1.143 -2.209 -1.180 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C LIG 1 -0.862 -2.276 -2.552 0.00 0.00 +0.385 C ATOM 8 O LIG 1 -1.815 -2.804 -1.910 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -0.536 -2.444 -3.763 0.00 0.00 -0.244 OA ENDBRANCH 5 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.684 -0.597 -0.599 0.00 0.00 +0.213 C BRANCH 10 11 ATOM 11 O LIG 1 0.217 0.259 0.097 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 0.541 0.906 -0.550 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 0.771 1.382 -4.080 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.153 2.364 -4.920 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -0.712 1.645 -5.954 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.268 3.151 -5.605 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.696 3.285 -4.046 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1838 REMARK Name = DCSD002044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1839 REMARK Name = DCSD002045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.093 -2.829 -3.993 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.098 -3.331 -4.474 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.726 -3.651 -5.819 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.277 -4.803 -5.785 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.995 -4.066 -6.561 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.109 -2.410 -6.461 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 -0.492 -2.062 -1.438 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 -0.390 -2.061 -0.438 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.208 -1.513 -1.881 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 1.244 -3.838 -1.598 0.00 0.00 +0.029 C ATOM 13 C LIG 1 0.244 -4.872 -1.070 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.200 -3.416 -0.478 0.00 0.00 +0.002 C ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1840 REMARK Name = DCSD002046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N THR A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.156 N ATOM 19 H THR A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA THR A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C THR A 1 -3.416 -6.477 -3.723 0.00 0.00 +0.387 C ATOM 22 OXT THR A 1 -2.926 -7.473 -4.331 0.00 0.00 -0.244 OA ATOM 23 O THR A 1 -3.529 -5.284 -4.118 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB THR A 1 -5.458 -6.528 -2.117 0.00 0.00 +0.183 C ATOM 25 CG2 THR A 1 -6.031 -7.264 -0.909 0.00 0.00 +0.038 C BRANCH 24 26 ATOM 26 OG1 THR A 1 -5.680 -5.129 -1.950 0.00 0.00 -0.221 OA ATOM 27 HG1 THR A 1 -5.305 -4.696 -2.732 0.00 0.00 +0.000 HD ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1841 REMARK Name = DCSD002047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N TYR A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H TYR A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA TYR A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C TYR A 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT TYR A 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O TYR A 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB TYR A 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 CG TYR A 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 CD2 TYR A 1 -7.189 -9.326 -1.521 0.00 0.00 -0.001 A ATOM 27 CE2 TYR A 1 -7.990 -10.214 -2.239 0.00 0.00 +0.042 A ATOM 28 CZ TYR A 1 -7.480 -10.858 -3.366 0.00 0.00 +0.196 A ATOM 29 CE1 TYR A 1 -6.169 -10.614 -3.775 0.00 0.00 +0.042 A ATOM 30 CD1 TYR A 1 -5.368 -9.726 -3.057 0.00 0.00 -0.001 A BRANCH 28 31 ATOM 31 OH TYR A 1 -8.262 -11.724 -4.067 0.00 0.00 -0.287 OA ATOM 32 HH TYR A 1 -9.141 -11.788 -3.662 0.00 0.00 +0.000 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 1842 REMARK Name = DCSD002048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.087 -1.713 -2.320 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.799 -1.601 -1.166 0.00 0.00 +0.001 C ATOM 3 C LIG 1 0.322 -1.023 -0.055 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -1.042 -0.519 0.005 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.327 -0.005 1.128 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -0.150 -0.145 1.872 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -1.863 -0.618 -1.051 0.00 0.00 +0.019 C ATOM 8 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -1.352 -1.246 -2.265 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.058 C BRANCH 10 11 ATOM 11 C LIG 1 3.292 -0.294 0.902 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.571 -0.955 0.993 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.599 -1.959 1.022 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.407 -0.423 0.821 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.381 1.164 1.330 0.00 0.00 +0.335 C ATOM 16 O LIG 1 4.407 1.661 1.782 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.203 1.827 1.150 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 2.201 3.207 1.530 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 5 ENDMDL MODEL 1843 REMARK Name = DCSD002049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.990 3.606 0.648 0.00 0.00 +0.422 C ATOM 2 O LIG 1 1.417 4.279 -0.202 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.391 2.682 1.481 0.00 0.00 -0.156 N ATOM 4 H LIG 1 1.977 2.186 2.147 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.329 3.664 0.911 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.082 4.588 0.116 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 8.203 4.416 1.295 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.731 3.578 0.284 0.00 0.00 -0.000 A ATOM 9 C LIG 1 6.391 3.634 -0.099 0.00 0.00 -0.001 A ATOM 10 C LIG 1 5.523 4.528 0.529 0.00 0.00 +0.021 A ATOM 11 C LIG 1 5.995 5.366 1.539 0.00 0.00 -0.001 A ATOM 12 C LIG 1 7.335 5.310 1.922 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 -0.019 2.378 1.460 0.00 0.00 +0.227 C BRANCH 13 14 ATOM 14 C LIG 1 -0.532 1.939 2.839 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -0.208 2.947 3.936 0.00 0.00 +0.038 C BRANCH 14 16 ATOM 16 O LIG 1 0.041 0.678 3.179 0.00 0.00 -0.221 OA ATOM 17 H LIG 1 -0.355 0.415 4.024 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 -0.344 1.325 0.407 0.00 0.00 +0.340 C ATOM 19 O LIG 1 0.523 0.757 -0.251 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.683 1.099 0.297 0.00 0.00 -0.443 OA ATOM 21 C LIG 1 -2.071 0.117 -0.670 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 1844 REMARK Name = DCSD002050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.087 -1.713 -2.320 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.799 -1.601 -1.166 0.00 0.00 +0.001 C ATOM 3 C LIG 1 0.322 -1.023 -0.055 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -1.042 -0.519 0.005 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.327 -0.005 1.128 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -0.150 -0.145 1.872 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -1.863 -0.618 -1.051 0.00 0.00 +0.019 C ATOM 8 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -1.352 -1.246 -2.265 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.058 C BRANCH 10 11 ATOM 11 C LIG 1 3.292 -0.294 0.902 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.571 -0.955 0.993 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.599 -1.959 1.022 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.407 -0.423 0.821 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.381 1.164 1.330 0.00 0.00 +0.335 C ATOM 16 O LIG 1 4.407 1.661 1.782 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.203 1.827 1.150 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 2.201 3.207 1.530 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 5 ENDMDL MODEL 1845 REMARK Name = DCSD002051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.418 -1.191 2.446 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.025 -3.124 0.998 0.00 0.00 +0.422 C ATOM 3 O LIG 1 3.626 -4.004 1.753 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.968 -1.768 1.241 0.00 0.00 -0.159 N ATOM 5 H LIG 1 4.334 -1.138 0.533 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 4.599 -3.364 -0.226 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 4.723 -4.722 -0.610 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 4.906 -2.312 -5.137 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.627 -2.359 -4.573 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.403 -3.238 -3.525 0.00 0.00 -0.004 A ATOM 11 C LIG 1 4.445 -4.061 -3.041 0.00 0.00 -0.015 A ATOM 12 C LIG 1 3.944 -4.936 -1.901 0.00 0.00 +0.088 C ATOM 13 C LIG 1 2.492 -4.492 -1.792 0.00 0.00 -0.015 A ATOM 14 C LIG 1 1.517 -4.948 -0.919 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.239 -4.395 -1.012 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.049 -3.407 -1.969 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.936 -2.954 -2.852 0.00 0.00 -0.000 A ATOM 18 C LIG 1 5.712 -4.021 -3.601 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.205 -3.502 -2.759 0.00 0.00 -0.004 A ATOM 20 C LIG 1 5.937 -3.136 -4.657 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 4.496 -1.141 3.544 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 4.255 -1.874 4.547 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 5.488 -0.391 3.325 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 2.781 0.174 2.161 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 C LIG 1 1.733 0.115 1.119 0.00 0.00 -0.001 C ATOM 26 C LIG 1 1.917 0.331 -0.294 0.00 0.00 +0.014 C ATOM 27 C LIG 1 0.596 0.168 -0.920 0.00 0.00 +0.070 C ATOM 28 N LIG 1 -0.269 -0.106 -0.030 0.00 0.00 -0.243 N ATOM 29 C LIG 1 -1.804 -0.365 -0.216 0.00 0.00 +0.421 C ATOM 30 O LIG 1 -2.277 -0.307 -1.339 0.00 0.00 -0.223 OA ATOM 31 C LIG 1 0.466 0.315 -2.250 0.00 0.00 +0.018 C ATOM 32 C LIG 1 1.650 0.635 -3.044 0.00 0.00 +0.002 C ATOM 33 C LIG 1 2.856 0.782 -2.461 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.005 0.625 -1.022 0.00 0.00 +0.001 C ATOM 35 C LIG 1 0.416 -0.142 1.227 0.00 0.00 +0.082 C BRANCH 29 36 ATOM 36 O LIG 1 -2.461 -0.636 0.944 0.00 0.00 -0.440 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.865 -0.878 0.809 0.00 0.00 +0.138 C ATOM 38 C LIG 1 -4.520 0.370 0.221 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -4.417 -1.169 2.204 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -4.065 -2.083 -0.109 0.00 0.00 +0.044 C ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9 ENDMDL MODEL 1846 REMARK Name = DCSD002052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 -5.313 1.233 5.528 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 1 -5.482 2.240 6.608 0.00 0.00 -0.159 N ATOM 3 H TRP A 1 -6.151 2.968 6.487 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -4.756 2.201 7.753 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -3.898 1.380 8.060 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -5.140 3.252 8.538 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.471 3.368 9.798 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -4.744 2.104 10.613 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -5.035 4.597 10.508 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -2.974 3.536 9.540 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TRP A 1 -6.733 1.081 4.964 0.00 0.00 +0.385 C ATOM 12 OXT TRP A 1 -7.279 -0.046 5.125 0.00 0.00 -0.244 OA ATOM 13 O TRP A 1 -7.185 2.116 4.395 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TRP A 1 -4.234 1.708 4.538 0.00 0.00 +0.061 C BRANCH 14 23 ATOM 15 CZ3 TRP A 1 -1.867 -2.309 4.321 0.00 0.00 +0.000 A ATOM 16 CE3 TRP A 1 -2.523 -1.101 4.583 0.00 0.00 +0.001 A ATOM 17 CD2 TRP A 1 -3.213 -0.453 3.539 0.00 0.00 +0.015 A ATOM 18 CE2 TRP A 1 -3.219 -1.040 2.272 0.00 0.00 +0.081 A ATOM 19 NE1 TRP A 1 -3.953 -0.217 1.448 0.00 0.00 -0.244 N ATOM 20 HE1 TRP A 1 -4.128 -0.389 0.467 0.00 0.00 +0.000 HD ATOM 21 CD1 TRP A 1 -4.409 0.868 2.148 0.00 0.00 +0.095 A ATOM 22 CZ2 TRP A 1 -2.567 -2.247 1.995 0.00 0.00 +0.019 A ATOM 23 CG TRP A 1 -3.967 0.750 3.446 0.00 0.00 +0.001 A ATOM 24 CH2 TRP A 1 -1.890 -2.872 3.046 0.00 0.00 +0.002 A ENDBRANCH 14 23 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1847 REMARK Name = DCSD002054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.365 -0.061 -4.222 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.554 -0.667 -5.299 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -0.067 -1.672 -5.894 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.668 -0.100 -5.473 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.760 1.276 -4.602 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 1.110 1.897 -3.895 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 0.872 1.489 -5.577 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.260 -0.070 -2.820 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -0.645 -1.482 -2.356 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 -1.253 -1.517 -0.941 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.661 -2.949 -0.587 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.294 -0.976 0.120 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1848 REMARK Name = DCSD002055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -5.718 0.925 -4.131 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -5.902 -0.574 -3.832 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -5.183 -1.372 -4.494 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -6.762 -0.826 -2.939 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -6.932 1.467 -4.698 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -7.074 2.461 -4.677 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -7.504 0.876 -5.274 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -5.271 1.734 -2.908 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -3.953 1.222 -2.312 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 -3.569 2.013 -1.059 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -2.249 1.557 -0.432 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -1.829 2.395 0.776 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.521 1.895 1.370 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 1849 REMARK Name = DCSD002056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.327 -0.036 -1.046 0.00 0.00 +0.026 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.032 C BRANCH 2 3 ATOM 3 CA LIG 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 3 4 ATOM 4 C LIG 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 5 OXT LIG 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 6 O LIG 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 N LIG 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 8 H1 LIG 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 9 H2 LIG 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 0.816 -0.594 -1.890 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 0.493 -0.638 -3.289 0.00 0.00 -0.186 N ATOM 12 H LIG 1 0.056 -1.483 -3.655 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.744 0.408 -4.173 0.00 0.00 +0.359 C ATOM 14 O LIG 1 1.265 1.479 -3.867 0.00 0.00 -0.247 OA ATOM 15 N LIG 1 0.339 0.113 -5.462 0.00 0.00 -0.068 N ATOM 16 H LIG 1 0.457 0.782 -6.216 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -0.090 -0.776 -5.696 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1850 REMARK Name = DCSD002057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 1851 REMARK Name = DCSD002058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.919 2.815 -2.917 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.417 3.913 -2.126 0.00 0.00 -0.132 NA ATOM 3 H LIG 1 -0.291 3.782 -1.138 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.014 4.705 -2.596 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.478 3.310 -4.258 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 C LIG 1 -1.924 2.212 -5.230 0.00 0.00 +0.366 C ATOM 7 O LIG 1 -2.892 2.513 -5.984 0.00 0.00 -0.246 OA ATOM 8 O LIG 1 -1.255 1.143 -5.168 0.00 0.00 -0.246 OA ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -1.951 1.982 -2.135 0.00 0.00 +0.020 C BRANCH 9 10 ATOM 10 C LIG 1 -1.446 1.418 -0.789 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -2.581 0.662 -0.091 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.240 0.494 -0.955 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1852 REMARK Name = DCSD002059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.047 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.036 0.232 -1.071 0.00 0.00 +0.006 C BRANCH 2 3 ATOM 3 C UNK 1 0.921 -0.698 -1.828 0.00 0.00 +0.031 C BRANCH 3 4 ATOM 4 C UNK 1 2.381 -0.525 -1.393 0.00 0.00 +0.194 C BRANCH 4 5 ATOM 5 C UNK 1 2.900 0.913 -1.575 0.00 0.00 +0.382 C ATOM 6 O UNK 1 3.298 1.505 -0.533 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 2.856 1.336 -2.767 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N UNK 1 3.242 -1.454 -2.089 0.00 0.00 -0.121 NA ATOM 9 H UNK 1 4.222 -1.247 -2.158 0.00 0.00 +0.000 HD ATOM 10 H UNK 1 2.891 -2.369 -2.307 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 N UNK 1 -2.169 2.345 -0.914 0.00 0.00 -0.086 N ATOM 13 H UNK 1 -1.366 2.673 -1.471 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C UNK 1 -2.939 3.347 -0.290 0.00 0.00 +0.535 C ATOM 15 N UNK 1 -4.043 2.998 0.481 0.00 0.00 +0.135 N ATOM 16 H UNK 1 -4.312 2.025 0.606 0.00 0.00 +0.000 HD ATOM 17 H UNK 1 -4.610 3.707 0.940 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 N UNK 1 -2.609 4.691 -0.433 0.00 0.00 +0.135 N ATOM 19 H UNK 1 -3.151 5.428 0.011 0.00 0.00 +0.000 HD ATOM 20 H UNK 1 -1.806 4.975 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 1853 REMARK Name = DCSD002060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 7 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 8 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -6.138 -5.920 1.433 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -7.329 -5.964 1.007 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.716 -5.947 2.623 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.494 -6.476 -0.988 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 -5.724 -7.987 -0.834 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 -6.171 -8.673 -2.139 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -6.318 -10.179 -1.908 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -7.484 -8.104 -2.678 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1854 REMARK Name = DCSD002061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.174 0.532 -1.159 0.00 0.00 +0.203 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.132 -0.657 -1.923 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.061 -1.557 -1.459 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.514 -0.637 -3.247 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.644 0.366 -3.941 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.731 -1.915 -3.682 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.137 -2.049 -5.048 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.037 -1.475 -5.941 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.331 -3.538 -5.326 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.448 -1.290 -5.243 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.283 0.431 0.309 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.330 1.174 1.127 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.243 -0.363 0.525 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -1.640 0.942 -1.359 0.00 0.00 +0.054 C BRANCH 14 15 ATOM 15 C LIG 1 -2.640 -0.006 -0.689 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 N LIG 1 -4.005 0.453 -0.928 0.00 0.00 -0.131 NA ATOM 17 H LIG 1 -4.220 0.844 -1.821 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -4.713 0.180 -0.281 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1855 REMARK Name = DCSD002062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 2 H THR A 1 -2.430 1.154 -1.517 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -3.361 2.991 -1.450 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -3.598 4.061 -0.899 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA THR A 1 -1.839 2.083 0.299 0.00 0.00 +0.231 C BRANCH 5 6 ATOM 6 C THR A 1 -0.513 2.852 0.124 0.00 0.00 +0.387 C ATOM 7 OXT THR A 1 -0.466 3.961 0.733 0.00 0.00 -0.244 OA ATOM 8 O THR A 1 0.372 2.298 -0.585 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB THR A 1 -1.710 0.704 0.965 0.00 0.00 +0.183 C ATOM 10 CG2 THR A 1 -3.035 0.197 1.527 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 11 OG1 THR A 1 -1.223 -0.242 0.014 0.00 0.00 -0.221 OA ATOM 12 HG1 THR A 1 -0.385 0.112 -0.321 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -3.877 2.610 -2.657 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -4.751 3.552 -3.288 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -5.947 3.797 -2.369 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -5.207 2.942 -4.612 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -3.977 4.846 -3.531 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1856 REMARK Name = DCSD002063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.099 0.789 -2.848 0.00 0.00 -0.225 OA ATOM 3 N SER A 1 1.603 -0.671 -1.115 0.00 0.00 -0.156 N ATOM 4 H SER A 1 2.005 -1.361 -0.487 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.490 -1.797 -1.961 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.630 -2.374 -2.896 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.393 -1.786 -3.161 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.623 -2.491 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.046 -1.556 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.633 -1.291 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA SER A 1 0.191 -0.387 -1.000 0.00 0.00 +0.234 C BRANCH 13 14 ATOM 14 C SER A 1 -0.278 -0.445 0.466 0.00 0.00 +0.387 C ATOM 15 OXT SER A 1 -1.503 -0.684 0.653 0.00 0.00 -0.244 OA ATOM 16 O SER A 1 0.631 -0.227 1.319 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB SER A 1 -0.601 -1.244 -1.985 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 OG SER A 1 -0.525 -2.624 -1.646 0.00 0.00 -0.218 OA ATOM 19 H SER A 1 -0.898 -2.712 -0.754 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1857 REMARK Name = DCSD002064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.223 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.118 NA ATOM 3 H1 LIG 1 1.771 2.442 -4.641 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 1.110 2.555 -3.027 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.337 C ATOM 6 O LIG 1 1.141 0.547 -1.514 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.280 -1.273 -2.624 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.141 -1.964 -1.378 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 O LIG 1 1.098 -1.269 -5.391 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 1.716 -1.749 -5.965 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1858 REMARK Name = DCSD002066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.209 C ENDROOT BRANCH 1 2 ATOM 2 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.383 C ATOM 3 OXT SER A 1 -1.122 -0.073 -4.203 0.00 0.00 -0.244 OA ATOM 4 O SER A 1 1.043 -0.699 -3.846 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.205 NA ATOM 6 H SER A 1 -0.503 -2.227 -0.661 0.00 0.00 +0.000 HD ATOM 7 C ACE A 0 -1.220 -2.930 -2.430 0.00 0.00 +0.108 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.211 C BRANCH 8 9 ATOM 9 OG SER A 1 0.110 1.551 -1.254 0.00 0.00 -0.218 OA ATOM 10 H SER A 1 -0.842 1.694 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1859 REMARK Name = DCSD002067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.442 -0.700 -2.004 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.347 -2.221 -1.778 0.00 0.00 +0.384 C ATOM 3 O UNK 1 0.146 -2.897 -2.723 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -0.795 -2.618 -0.663 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -1.818 -0.260 -2.062 0.00 0.00 -0.118 NA ATOM 6 H UNK 1 -2.019 0.716 -1.938 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -2.512 -0.889 -2.422 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.347 0.167 -1.025 0.00 0.00 +0.173 C BRANCH 8 9 ATOM 9 O UNK 1 1.735 -0.149 -1.058 0.00 0.00 -0.349 OA ATOM 10 C UNK 1 2.463 0.607 -0.102 0.00 0.00 +0.174 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1860 REMARK Name = DCSD002069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 1.584 1.000 1.118 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 N SER A 1 0.657 1.962 1.677 0.00 0.00 -0.127 NA ATOM 3 H1 SER A 1 -0.129 1.625 2.200 0.00 0.00 +0.000 HD ATOM 4 H2 SER A 1 0.925 2.928 1.705 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C SER A 1 0.830 -0.251 0.669 0.00 0.00 +0.204 C BRANCH 5 6 ATOM 6 O SER A 1 0.153 -0.819 1.784 0.00 0.00 -0.219 OA ATOM 7 H SER A 1 -0.310 -1.606 1.456 0.00 0.00 +0.000 HD ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 2.355 1.622 -0.045 0.00 0.00 +0.204 C BRANCH 8 9 ATOM 9 OG SER A 1 3.293 0.678 -0.548 0.00 0.00 -0.219 OA ATOM 10 H SER A 1 3.758 1.112 -1.281 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1861 REMARK Name = DCSD002070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.442 -0.700 -2.004 0.00 0.00 +0.238 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.347 -2.221 -1.778 0.00 0.00 +0.386 C ATOM 3 O UNK 1 0.146 -2.897 -2.723 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -0.795 -2.618 -0.663 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -1.818 -0.260 -2.062 0.00 0.00 -0.117 NA ATOM 6 H UNK 1 -2.019 0.716 -1.938 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -2.512 -0.889 -2.422 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.347 0.167 -1.025 0.00 0.00 +0.239 C BRANCH 8 9 ATOM 9 O UNK 1 1.735 -0.149 -1.058 0.00 0.00 -0.446 OA BRANCH 9 10 ATOM 10 C UNK 1 2.529 0.576 -0.214 0.00 0.00 +0.318 C ATOM 11 O UNK 1 2.155 1.454 0.551 0.00 0.00 -0.250 OA ATOM 12 C UNK 1 3.955 0.138 -0.356 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1862 REMARK Name = DCSD002071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1863 REMARK Name = DCSD002072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 4.367 -2.527 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.099 2.953 -2.000 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.329 2.345 -1.342 0.00 0.00 +0.176 C ATOM 4 O LIG 1 -2.783 3.085 -0.357 0.00 0.00 -0.218 OA ATOM 5 C LIG 1 -1.820 0.901 -0.877 0.00 0.00 +0.029 C ATOM 6 C LIG 1 -0.629 0.524 -1.949 0.00 0.00 +0.012 C ATOM 7 C LIG 1 0.607 -0.308 -1.445 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.288 0.148 -0.013 0.00 0.00 +0.013 C ATOM 9 C LIG 1 2.135 -0.981 0.730 0.00 0.00 +0.011 C ATOM 10 C LIG 1 1.399 -2.434 0.688 0.00 0.00 -0.047 C ATOM 11 C LIG 1 1.117 -3.022 1.972 0.00 0.00 +0.054 C ATOM 12 C LIG 1 1.332 -2.635 3.337 0.00 0.00 +0.156 C ATOM 13 O LIG 1 0.509 -2.943 4.224 0.00 0.00 -0.223 OA ATOM 14 C LIG 1 1.976 -1.360 3.345 0.00 0.00 +0.034 C ATOM 15 C LIG 1 0.595 -2.619 -0.312 0.00 0.00 -0.035 C ATOM 16 C LIG 1 2.305 -0.688 2.190 0.00 0.00 +0.006 C ATOM 17 C LIG 1 3.523 -1.150 0.032 0.00 0.00 +0.004 C ATOM 18 C LIG 1 0.146 0.614 0.785 0.00 0.00 -0.004 C ATOM 19 C LIG 1 0.236 -1.723 -1.265 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -1.123 0.921 0.423 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -2.933 -0.193 -0.885 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.241 1.886 -2.337 0.00 0.00 -0.001 C ENDROOT BRANCH 3 23 ATOM 23 C LIG 1 -3.386 2.312 -2.418 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -3.214 2.202 -3.619 0.00 0.00 -0.293 OA ATOM 25 C LIG 1 -4.872 2.428 -2.071 0.00 0.00 +0.075 C ENDBRANCH 3 23 TORSDOF 1 ENDMDL MODEL 1864 REMARK Name = DCSD002073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.337 3.320 -1.848 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.070 2.619 -1.345 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.357 2.620 -1.872 0.00 0.00 +0.176 C ATOM 4 O LIG 1 1.916 3.806 -1.793 0.00 0.00 -0.218 OA ATOM 5 C LIG 1 2.076 1.512 -0.973 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.253 1.550 0.457 0.00 0.00 +0.012 C ATOM 7 C LIG 1 1.136 0.195 1.246 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.751 -1.065 0.369 0.00 0.00 -0.000 C ATOM 9 C LIG 1 -0.139 -2.217 0.878 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -1.155 -1.743 2.079 0.00 0.00 -0.045 C ATOM 11 C LIG 1 -2.550 -2.024 1.840 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -3.299 -2.554 0.740 0.00 0.00 +0.173 C ATOM 13 C LIG 1 -2.410 -2.888 -0.321 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.840 -0.625 2.660 0.00 0.00 -0.035 C ATOM 15 C LIG 1 -1.052 -2.710 -0.199 0.00 0.00 +0.007 C ATOM 16 C LIG 1 0.765 -3.345 1.449 0.00 0.00 +0.004 C ATOM 17 C LIG 1 1.288 -0.979 -0.940 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.142 0.247 2.321 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.858 0.132 -1.470 0.00 0.00 +0.003 C ATOM 20 C LIG 1 3.595 1.774 -0.730 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -0.032 2.049 -0.054 0.00 0.00 -0.001 C ENDROOT BRANCH 3 22 ATOM 22 C LIG 1 1.259 2.274 -3.337 0.00 0.00 +0.178 C ATOM 23 O LIG 1 0.248 2.034 -3.973 0.00 0.00 -0.293 OA ATOM 24 C LIG 1 2.510 2.180 -4.213 0.00 0.00 +0.075 C ENDBRANCH 3 22 BRANCH 12 25 ATOM 25 O LIG 1 -4.617 -2.264 0.525 0.00 0.00 -0.452 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.388 -2.393 1.637 0.00 0.00 +0.317 C ATOM 27 O LIG 1 -5.121 -2.717 2.779 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -6.863 -2.085 1.417 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 12 25 TORSDOF 3 ENDMDL MODEL 1865 REMARK Name = DCSD002074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.191 3.594 0.762 0.00 0.00 +0.177 C ATOM 2 O LIG 1 0.626 3.849 1.756 0.00 0.00 -0.218 OA ATOM 3 C LIG 1 -1.190 2.367 1.016 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -1.320 1.643 -0.492 0.00 0.00 +0.016 C ATOM 5 C LIG 1 -1.510 0.078 -0.501 0.00 0.00 +0.029 C ATOM 6 C LIG 1 -0.601 -0.714 0.541 0.00 0.00 -0.050 C ATOM 7 C LIG 1 -0.125 -2.166 0.282 0.00 0.00 +0.030 C ATOM 8 C LIG 1 0.129 -2.496 -1.304 0.00 0.00 -0.038 C ATOM 9 C LIG 1 -0.553 -1.625 -2.183 0.00 0.00 +0.022 C ATOM 10 C LIG 1 1.317 -2.942 -1.642 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.585 -3.190 -0.976 0.00 0.00 +0.172 C ATOM 12 O LIG 1 3.602 -3.603 -1.503 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 2.423 -2.857 0.422 0.00 0.00 +0.070 C ATOM 14 C LIG 1 1.216 -2.412 0.907 0.00 0.00 +0.016 C ATOM 15 C LIG 1 -1.205 -3.159 0.801 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.354 -0.011 1.609 0.00 0.00 -0.035 C ATOM 17 C LIG 1 -1.246 -0.522 -1.808 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -0.043 2.091 -1.084 0.00 0.00 -0.001 C ATOM 19 C LIG 1 -0.607 1.298 1.857 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.604 2.779 1.526 0.00 0.00 +0.003 C ATOM 21 C LIG 1 0.544 3.114 -0.414 0.00 0.00 +0.037 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -1.373 5.176 -0.996 0.00 0.00 +0.075 C ATOM 23 C LIG 1 -0.892 4.884 0.427 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -1.158 5.799 1.187 0.00 0.00 -0.293 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1866 REMARK Name = DCSD002075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.673 1.822 -1.355 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.581 1.149 -2.194 0.00 0.00 +0.022 C ATOM 3 C LIG 1 1.647 -0.405 -1.611 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.270 -1.093 -1.267 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -0.848 -0.143 -0.669 0.00 0.00 -0.054 C ATOM 6 C LIG 1 -1.966 -0.653 0.292 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.581 -2.002 1.282 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -1.452 -1.531 2.688 0.00 0.00 +0.040 C ATOM 9 C LIG 1 -1.710 -0.360 3.463 0.00 0.00 +0.169 C ATOM 10 C LIG 1 -2.191 0.663 2.605 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -0.363 -2.569 0.728 0.00 0.00 -0.004 C ATOM 12 C LIG 1 -2.295 0.450 1.254 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -3.205 -1.037 -0.580 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -0.739 1.076 -1.118 0.00 0.00 -0.035 C ATOM 15 C LIG 1 0.397 -2.197 -0.328 0.00 0.00 -0.001 C ATOM 16 C LIG 1 2.533 -0.181 -0.446 0.00 0.00 +0.022 C ATOM 17 C LIG 1 0.268 1.667 -1.807 0.00 0.00 +0.029 C ATOM 18 C LIG 1 1.883 1.185 -3.707 0.00 0.00 +0.004 C ATOM 19 C LIG 1 3.103 1.049 -0.405 0.00 0.00 -0.028 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 4.004 3.861 -0.451 0.00 0.00 +0.077 C ATOM 21 C LIG 1 3.059 3.221 -1.465 0.00 0.00 +0.169 C ATOM 22 O LIG 1 2.699 4.010 -2.324 0.00 0.00 -0.292 OA ENDBRANCH 1 21 BRANCH 9 23 ATOM 23 O LIG 1 -1.063 -0.111 4.641 0.00 0.00 -0.452 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.811 0.594 5.531 0.00 0.00 +0.317 C ATOM 25 O LIG 1 -2.943 1.038 5.470 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -1.106 0.893 6.846 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 1867 REMARK Name = DCSD002076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.169 3.757 1.078 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.002 2.937 0.524 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.077 3.280 -0.496 0.00 0.00 +0.177 C ATOM 4 O LIG 1 1.879 4.231 -0.075 0.00 0.00 -0.218 OA ATOM 5 C LIG 1 1.814 1.882 -0.732 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.629 1.074 0.699 0.00 0.00 +0.016 C ATOM 7 C LIG 1 1.504 -0.495 0.610 0.00 0.00 +0.028 C ATOM 8 C LIG 1 0.574 -1.029 -0.560 0.00 0.00 -0.054 C ATOM 9 C LIG 1 -0.206 -2.378 -0.472 0.00 0.00 +0.012 C ATOM 10 C LIG 1 -0.679 -2.893 1.093 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.155 -2.744 1.211 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -3.310 -2.473 0.381 0.00 0.00 +0.150 C ATOM 13 O LIG 1 -4.471 -2.458 0.745 0.00 0.00 -0.296 OA ATOM 14 C LIG 1 -2.828 -2.228 -0.952 0.00 0.00 +0.065 C ATOM 15 C LIG 1 0.079 -2.079 2.029 0.00 0.00 -0.003 C ATOM 16 C LIG 1 -1.487 -2.229 -1.235 0.00 0.00 +0.011 C ATOM 17 C LIG 1 0.700 -3.491 -1.091 0.00 0.00 +0.004 C ATOM 18 C LIG 1 0.586 -0.229 -1.590 0.00 0.00 -0.035 C ATOM 19 C LIG 1 0.984 -1.094 1.830 0.00 0.00 -0.001 C ATOM 20 C LIG 1 1.117 1.014 -1.710 0.00 0.00 +0.028 C ATOM 21 C LIG 1 3.327 2.009 -1.088 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.400 1.739 1.155 0.00 0.00 -0.001 C ENDROOT BRANCH 3 23 ATOM 23 C LIG 1 0.347 3.816 -1.702 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -0.856 3.944 -1.841 0.00 0.00 -0.293 OA ATOM 25 C LIG 1 1.109 4.271 -2.949 0.00 0.00 +0.075 C ENDBRANCH 3 23 TORSDOF 1 ENDMDL MODEL 1868 REMARK Name = DCSD002077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.089 3.312 -1.907 0.00 0.00 +0.177 C ATOM 2 O LIG 1 -0.729 4.424 -2.194 0.00 0.00 -0.218 OA ATOM 3 C LIG 1 -1.017 2.006 -1.831 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.338 1.809 -0.230 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -1.358 0.319 0.214 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.019 -0.524 -0.129 0.00 0.00 +0.071 C ATOM 7 C LIG 1 0.023 -1.983 0.498 0.00 0.00 +0.018 C ATOM 8 C LIG 1 -0.312 -1.938 2.105 0.00 0.00 -0.042 C ATOM 9 C LIG 1 -1.131 -0.846 2.479 0.00 0.00 +0.022 C ATOM 10 C LIG 1 0.608 -2.382 2.928 0.00 0.00 +0.029 C ATOM 11 C LIG 1 1.952 -2.925 2.818 0.00 0.00 +0.172 C ATOM 12 O LIG 1 2.658 -3.282 3.744 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 2.300 -2.966 1.414 0.00 0.00 +0.070 C ATOM 14 C LIG 1 1.415 -2.541 0.451 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -1.015 -2.942 -0.160 0.00 0.00 +0.004 C ATOM 16 C LIG 1 0.231 -0.461 -1.639 0.00 0.00 +0.146 C ATOM 17 O LIG 1 0.817 -1.266 -2.341 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 -1.572 0.138 1.654 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.245 2.594 0.367 0.00 0.00 -0.001 C ATOM 20 C LIG 1 -0.265 0.780 -2.155 0.00 0.00 +0.067 C ATOM 21 C LIG 1 -2.341 2.067 -2.653 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.402 3.381 -0.528 0.00 0.00 +0.037 C ENDROOT BRANCH 1 24 ATOM 23 C LIG 1 0.737 3.145 -4.407 0.00 0.00 +0.075 C ATOM 24 C LIG 1 1.025 3.227 -2.906 0.00 0.00 +0.178 C ATOM 25 O LIG 1 2.222 3.218 -2.678 0.00 0.00 -0.293 OA ENDBRANCH 1 24 TORSDOF 1 ENDMDL MODEL 1869 REMARK Name = DCSD002078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.633 0.983 -2.250 0.00 0.00 +0.051 C ATOM 2 C LIG 1 -1.583 -0.237 -2.263 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -0.097 0.503 -2.062 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.984 -0.317 -1.258 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.443 -1.050 0.040 0.00 0.00 -0.054 C ATOM 6 C LIG 1 1.339 -1.339 1.284 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.626 -0.242 1.579 0.00 0.00 +0.019 C ATOM 8 C LIG 1 2.288 0.565 2.784 0.00 0.00 +0.029 C ATOM 9 C LIG 1 1.330 0.595 3.848 0.00 0.00 +0.152 C ATOM 10 O LIG 1 0.964 1.680 4.344 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 0.398 -0.455 3.615 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.775 0.536 0.361 0.00 0.00 -0.004 C ATOM 13 C LIG 1 0.479 -1.262 2.509 0.00 0.00 +0.006 C ATOM 14 C LIG 1 1.954 -2.765 1.106 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.804 -1.409 -0.093 0.00 0.00 -0.035 C ATOM 16 C LIG 1 2.102 0.502 -0.812 0.00 0.00 -0.001 C ATOM 17 C LIG 1 -0.536 1.736 -1.378 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -1.697 -1.099 -1.065 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -1.599 -1.087 -3.566 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -1.868 1.972 -1.473 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.005 0.615 -1.626 0.00 0.00 +0.007 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -4.270 1.744 -4.190 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -2.859 1.577 -3.623 0.00 0.00 +0.150 C ATOM 24 O LIG 1 -2.012 1.979 -4.402 0.00 0.00 -0.296 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1870 REMARK Name = DCSD002079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.995 2.215 -1.408 0.00 0.00 +0.057 C ATOM 2 C LIG 1 2.492 0.913 -0.790 0.00 0.00 +0.005 C ATOM 3 C LIG 1 1.193 0.556 -1.696 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -0.204 0.849 -1.026 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -0.386 0.429 0.542 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -0.767 -1.112 0.809 0.00 0.00 +0.014 C ATOM 7 C LIG 1 -1.988 -1.614 -0.157 0.00 0.00 -0.042 C ATOM 8 C LIG 1 -2.049 -0.925 -1.389 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -3.090 -2.032 0.420 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -3.583 -2.169 1.780 0.00 0.00 +0.172 C ATOM 11 O LIG 1 -4.680 -2.587 2.105 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -2.541 -1.721 2.677 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -1.335 -1.272 2.192 0.00 0.00 +0.012 C ATOM 14 C LIG 1 0.427 -2.085 0.566 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.821 0.909 1.332 0.00 0.00 +0.148 C ATOM 16 O LIG 1 0.669 1.564 2.386 0.00 0.00 -0.224 OA ATOM 17 C LIG 1 -1.268 0.128 -1.736 0.00 0.00 -0.000 C ATOM 18 C LIG 1 1.402 1.512 -2.806 0.00 0.00 -0.004 C ATOM 19 C LIG 1 1.983 1.066 0.559 0.00 0.00 +0.033 C ATOM 20 C LIG 1 3.579 -0.189 -0.918 0.00 0.00 +0.000 C ATOM 21 C LIG 1 2.355 2.464 -2.645 0.00 0.00 +0.007 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 4.389 4.405 -1.477 0.00 0.00 +0.072 C ATOM 23 C LIG 1 3.973 3.101 -0.799 0.00 0.00 +0.151 C ATOM 24 O LIG 1 4.552 2.929 0.263 0.00 0.00 -0.296 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1871 REMARK Name = DCSD002080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 2.414 -2.923 0.00 0.00 +0.168 C ATOM 2 O LIG 1 1.218 2.578 -3.976 0.00 0.00 -0.349 OA ATOM 3 C LIG 1 0.769 1.953 -1.541 0.00 0.00 +0.028 C ATOM 4 C LIG 1 1.538 0.556 -1.778 0.00 0.00 +0.014 C ATOM 5 C LIG 1 1.168 -0.670 -0.865 0.00 0.00 +0.006 C ATOM 6 C LIG 1 -0.418 -0.889 -0.491 0.00 0.00 +0.012 C ATOM 7 C LIG 1 -0.708 -1.776 0.799 0.00 0.00 +0.012 C ATOM 8 C LIG 1 0.228 -1.381 2.072 0.00 0.00 -0.042 C ATOM 9 C LIG 1 1.477 -0.835 1.705 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.371 -1.005 3.177 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -1.745 -0.829 3.621 0.00 0.00 +0.172 C ATOM 12 O LIG 1 -2.097 -0.457 4.726 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -2.616 -1.173 2.518 0.00 0.00 +0.069 C ATOM 14 C LIG 1 -2.107 -1.583 1.307 0.00 0.00 +0.011 C ATOM 15 C LIG 1 -0.438 -3.282 0.481 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.946 0.477 -0.365 0.00 0.00 -0.004 C ATOM 17 C LIG 1 1.855 -0.552 0.433 0.00 0.00 -0.000 C ATOM 18 C LIG 1 1.161 0.338 -3.179 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -0.445 1.659 -0.794 0.00 0.00 +0.002 C ATOM 20 C LIG 1 1.649 3.082 -0.984 0.00 0.00 +0.003 C ATOM 21 C LIG 1 0.563 1.370 -3.938 0.00 0.00 +0.147 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -0.936 4.693 -3.362 0.00 0.00 +0.075 C ATOM 23 C LIG 1 -0.967 3.175 -3.164 0.00 0.00 +0.177 C ATOM 24 O LIG 1 -2.102 2.737 -3.240 0.00 0.00 -0.293 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1872 REMARK Name = DCSD002082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.583 0.593 2.367 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -2.125 -0.800 1.924 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -0.492 -0.703 2.213 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.464 -1.231 1.075 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -0.023 -0.973 -0.410 0.00 0.00 -0.054 C ATOM 6 C LIG 1 0.964 -0.809 -1.609 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.519 -0.175 -1.251 0.00 0.00 +0.020 C ATOM 8 C LIG 1 2.605 1.201 -1.810 0.00 0.00 +0.040 C ATOM 9 C LIG 1 1.864 2.065 -2.674 0.00 0.00 +0.169 C ATOM 10 C LIG 1 0.667 1.410 -3.063 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.655 -0.242 0.194 0.00 0.00 -0.004 C ATOM 12 C LIG 1 0.363 0.164 -2.578 0.00 0.00 +0.007 C ATOM 13 C LIG 1 1.158 -2.217 -2.261 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -1.324 -0.970 -0.501 0.00 0.00 -0.035 C ATOM 15 C LIG 1 1.809 -0.683 1.153 0.00 0.00 -0.001 C ATOM 16 C LIG 1 -0.388 0.749 2.483 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -2.267 -0.931 0.473 0.00 0.00 +0.029 C ATOM 18 C LIG 1 -2.767 -1.932 2.752 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.581 1.382 2.609 0.00 0.00 -0.028 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -4.303 2.524 2.607 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -3.961 1.059 2.344 0.00 0.00 +0.169 C ATOM 22 O LIG 1 -4.954 0.384 2.126 0.00 0.00 -0.292 OA ENDBRANCH 1 21 BRANCH 9 23 ATOM 23 O LIG 1 2.442 3.045 -3.430 0.00 0.00 -0.452 OA BRANCH 23 24 ATOM 24 C LIG 1 3.299 3.835 -2.730 0.00 0.00 +0.317 C ATOM 25 O LIG 1 3.641 3.828 -1.562 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 3.947 4.941 -3.550 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 1873 REMARK Name = DCSD002083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.138 -2.369 0.943 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -3.846 -1.844 2.133 0.00 0.00 +0.172 C ATOM 3 O LIG 1 -5.036 -2.101 2.301 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 -3.047 -1.076 3.152 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -1.962 -0.258 2.469 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -1.022 -1.103 1.560 0.00 0.00 +0.016 C ATOM 7 C LIG 1 -0.083 -1.942 2.458 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -0.222 -0.112 0.624 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.530 -0.833 -0.525 0.00 0.00 +0.001 C ATOM 10 C LIG 1 1.317 0.129 -1.444 0.00 0.00 +0.003 C ATOM 11 C LIG 1 2.242 1.113 -0.689 0.00 0.00 +0.032 C ATOM 12 C LIG 1 3.478 0.387 -0.120 0.00 0.00 +0.003 C ATOM 13 C LIG 1 2.623 2.119 -1.822 0.00 0.00 +0.177 C ATOM 14 C LIG 1 1.401 2.184 -2.775 0.00 0.00 +0.035 C ATOM 15 C LIG 1 0.657 3.514 -2.852 0.00 0.00 +0.003 C ATOM 16 C LIG 1 1.465 1.797 0.466 0.00 0.00 +0.003 C ATOM 17 C LIG 1 0.458 1.055 -2.318 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.441 -1.704 -1.336 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.137 -2.728 -0.451 0.00 0.00 +0.022 C ATOM 20 C LIG 1 0.743 0.815 1.390 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -1.850 -2.069 0.706 0.00 0.00 -0.042 C ENDROOT BRANCH 13 22 ATOM 22 C LIG 1 3.952 1.819 -2.454 0.00 0.00 +0.178 C ATOM 23 O LIG 1 5.002 2.253 -1.982 0.00 0.00 -0.293 OA ATOM 24 C LIG 1 3.936 0.966 -3.693 0.00 0.00 +0.075 C ENDBRANCH 13 22 BRANCH 13 25 ATOM 25 O LIG 1 2.841 3.435 -1.299 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 3.574 3.357 -0.673 0.00 0.00 +0.000 HD ENDBRANCH 13 25 TORSDOF 2 ENDMDL MODEL 1874 REMARK Name = DCSD002084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.873 0.852 -1.565 0.00 0.00 -0.035 C ATOM 2 C LIG 1 -0.939 -0.275 -1.861 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -0.355 -0.952 -0.610 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.771 -1.943 -0.987 0.00 0.00 +0.005 C ATOM 5 C LIG 1 1.583 -2.509 0.220 0.00 0.00 +0.032 C ATOM 6 C LIG 1 0.809 -3.650 0.900 0.00 0.00 +0.003 C ATOM 7 C LIG 1 2.840 -3.053 -0.445 0.00 0.00 +0.165 C ATOM 8 O LIG 1 3.895 -2.125 -0.725 0.00 0.00 -0.351 OA ATOM 9 C LIG 1 2.981 -2.399 -1.782 0.00 0.00 +0.122 C ATOM 10 C LIG 1 3.571 -3.088 -2.948 0.00 0.00 +0.033 C ATOM 11 C LIG 1 1.933 -1.407 1.240 0.00 0.00 +0.003 C ATOM 12 C LIG 1 0.728 -0.571 1.654 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.861 -1.420 -1.954 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.051 0.104 0.444 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -1.167 1.035 0.853 0.00 0.00 +0.015 C ATOM 16 C LIG 1 -2.114 0.318 1.847 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -0.588 2.317 1.523 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -1.618 3.425 1.763 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.355 3.801 0.481 0.00 0.00 +0.173 C ATOM 20 C LIG 1 -2.986 2.583 -0.190 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -1.997 1.448 -0.367 0.00 0.00 -0.045 C ENDROOT BRANCH 7 22 ATOM 22 C LIG 1 3.360 -4.409 -0.205 0.00 0.00 +0.177 C ATOM 23 O LIG 1 3.008 -5.366 -0.893 0.00 0.00 -0.293 OA ATOM 24 C LIG 1 4.340 -4.567 0.925 0.00 0.00 +0.075 C ENDBRANCH 7 22 BRANCH 19 25 ATOM 25 O LIG 1 -1.458 4.420 -0.440 0.00 0.00 -0.452 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.343 5.776 -0.331 0.00 0.00 +0.317 C ATOM 27 O LIG 1 -1.930 6.490 0.470 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -0.373 6.284 -1.355 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 19 25 TORSDOF 3 ENDMDL MODEL 1875 REMARK Name = DCSD002085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.080 -5.330 0.624 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -3.908 -3.855 0.289 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -3.901 -3.389 -1.065 0.00 0.00 +0.145 C ATOM 4 O LIG 1 -3.374 -2.476 -1.901 0.00 0.00 -0.334 OA ATOM 5 C LIG 1 -2.390 -1.645 -1.141 0.00 0.00 +0.186 C ATOM 6 O LIG 1 -1.076 -1.793 -1.719 0.00 0.00 -0.343 OA ATOM 7 C LIG 1 -0.934 -0.759 -2.692 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -1.679 0.471 -2.124 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -0.586 1.351 -1.363 0.00 0.00 +0.046 C ATOM 10 C LIG 1 0.768 1.071 -2.201 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.139 1.044 -1.466 0.00 0.00 +0.006 C ATOM 12 C LIG 1 2.158 0.181 -0.116 0.00 0.00 +0.016 C ATOM 13 C LIG 1 3.326 0.496 0.938 0.00 0.00 -0.006 C ATOM 14 C LIG 1 3.594 2.150 1.241 0.00 0.00 +0.016 C ATOM 15 C LIG 1 2.929 2.494 2.526 0.00 0.00 +0.040 C ATOM 16 C LIG 1 2.436 1.808 3.680 0.00 0.00 +0.169 C ATOM 17 C LIG 1 2.535 0.406 3.468 0.00 0.00 +0.044 C ATOM 18 C LIG 1 3.115 2.854 0.063 0.00 0.00 -0.004 C ATOM 19 C LIG 1 2.961 -0.101 2.267 0.00 0.00 +0.003 C ATOM 20 C LIG 1 4.665 -0.120 0.405 0.00 0.00 -0.001 C ATOM 21 C LIG 1 0.822 0.434 0.425 0.00 0.00 +0.060 C ATOM 22 C LIG 1 2.543 2.395 -1.075 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -0.463 0.976 0.129 0.00 0.00 +0.149 C ATOM 24 O LIG 1 -1.296 1.136 1.006 0.00 0.00 -0.296 OA ATOM 25 C LIG 1 -0.964 2.866 -1.451 0.00 0.00 +0.007 C ATOM 26 C LIG 1 0.412 -0.238 -2.743 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -2.749 -0.192 -1.311 0.00 0.00 +0.050 C ATOM 28 C LIG 1 -4.093 0.467 -0.915 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -2.338 -2.038 0.298 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -2.989 -3.026 0.996 0.00 0.00 +0.007 C ENDROOT BRANCH 16 31 ATOM 31 O LIG 1 2.418 2.360 4.929 0.00 0.00 -0.452 OA BRANCH 31 32 ATOM 32 C LIG 1 1.899 3.616 4.959 0.00 0.00 +0.317 C ATOM 33 O LIG 1 1.451 4.332 4.082 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 1.880 4.255 6.340 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 16 31 TORSDOF 2 ENDMDL MODEL 1876 REMARK Name = DCSD002089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 1.320 -0.523 0.00 0.00 +0.177 C ATOM 2 O LIG 1 -0.206 1.002 -1.401 0.00 0.00 -0.354 OA ATOM 3 C LIG 1 0.752 0.341 -0.519 0.00 0.00 +0.210 C ATOM 4 C LIG 1 0.081 0.174 0.975 0.00 0.00 +0.194 C ATOM 5 O LIG 1 -0.215 -1.244 1.205 0.00 0.00 -0.353 OA ATOM 6 C LIG 1 0.362 -1.779 0.142 0.00 0.00 +0.195 C ATOM 7 C LIG 1 0.950 -1.089 -0.920 0.00 0.00 +0.301 C ATOM 8 C LIG 1 -1.193 0.967 0.830 0.00 0.00 +0.204 C ATOM 9 O LIG 1 -1.514 1.800 1.705 0.00 0.00 -0.218 OA ENDROOT BRANCH 7 10 ATOM 10 O LIG 1 2.125 -1.491 -1.493 0.00 0.00 -0.199 OA BRANCH 10 11 ATOM 11 N LIG 1 2.349 -0.976 -2.798 0.00 0.00 +0.285 N ATOM 12 O LIG 1 3.513 -0.816 -3.177 0.00 0.00 +0.093 OA ATOM 13 O LIG 1 1.298 -0.779 -3.410 0.00 0.00 -0.534 OA ENDBRANCH 10 11 ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 1877 REMARK Name = DCSD002090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 -0.838 -1.285 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -0.582 -1.998 -0.745 0.00 0.00 -0.092 NA ATOM 3 O LIG 1 -0.248 -1.787 0.613 0.00 0.00 -0.381 OA ATOM 4 C LIG 1 -0.467 -0.406 0.934 0.00 0.00 +0.208 C ATOM 5 C LIG 1 0.762 0.153 1.650 0.00 0.00 +0.155 C ATOM 6 C LIG 1 1.143 1.404 0.869 0.00 0.00 +0.176 C ATOM 7 C LIG 1 0.762 1.044 -0.565 0.00 0.00 +0.686 C ATOM 8 C LIG 1 -0.576 0.331 -0.391 0.00 0.00 +0.100 C ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 0.680 2.219 -1.420 0.00 0.00 -0.132 NA ATOM 10 H LIG 1 1.345 2.952 -1.283 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.107 2.171 -2.237 0.00 0.00 +0.195 HD ENDBRANCH 7 9 BRANCH 5 12 ATOM 12 C LIG 1 0.400 0.547 3.067 0.00 0.00 +0.054 C ATOM 13 O LIG 1 1.093 -0.009 3.965 0.00 0.00 -0.549 OA ATOM 14 O LIG 1 -0.544 1.377 3.171 0.00 0.00 -0.549 OA ENDBRANCH 5 12 BRANCH 1 15 ATOM 15 C LIG 1 -1.110 -0.669 -2.727 0.00 0.00 +0.040 C BRANCH 15 16 ATOM 16 C LIG 1 -0.004 -1.288 -3.598 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -0.274 -1.127 -5.089 0.00 0.00 +0.000 C ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -2.462 -1.342 -3.022 0.00 0.00 +0.006 C ATOM 19 C LIG 1 -3.596 -0.768 -2.181 0.00 0.00 +0.000 C ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 1878 REMARK Name = DCSD002092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -1.504 1.283 0.00 0.00 -0.261 C ATOM 2 C LIG 1 2.135 -2.179 1.464 0.00 0.00 -0.085 C ATOM 3 C LIG 1 3.086 -1.335 0.607 0.00 0.00 -0.411 C ATOM 4 C LIG 1 2.196 -0.513 -0.336 0.00 0.00 +0.512 C ATOM 5 C LIG 1 0.850 -0.596 0.302 0.00 0.00 -0.254 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 2.643 0.869 -0.480 0.00 0.00 -0.128 NA ATOM 7 H LIG 1 3.623 1.044 -0.528 0.00 0.00 +0.295 HD ATOM 8 H LIG 1 1.966 1.558 -0.728 0.00 0.00 +0.295 HD ENDBRANCH 4 6 BRANCH 2 9 ATOM 9 C LIG 1 2.015 -3.587 0.973 0.00 0.00 +0.321 C ATOM 10 O LIG 1 0.980 -4.076 0.540 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 3.220 -4.215 1.088 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 3.248 -5.577 0.653 0.00 0.00 +0.411 C ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1879 REMARK Name = DCSD002095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.827 0.519 -1.180 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.031 0.691 0.191 0.00 0.00 +0.101 A ATOM 3 N LIG 1 1.099 0.453 1.147 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 -0.083 0.024 0.677 0.00 0.00 +0.162 A ATOM 5 N LIG 1 -1.175 -0.277 1.511 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -2.127 -0.655 0.711 0.00 0.00 +0.101 C ATOM 7 C LIG 1 -1.778 -0.651 -0.769 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.377 -0.176 -0.667 0.00 0.00 +0.037 A ATOM 9 C LIG 1 0.584 0.071 -1.621 0.00 0.00 +0.005 A ENDROOT TORSDOF 0 ENDMDL MODEL 1880 REMARK Name = DCSD002096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.894 4.052 0.596 0.00 0.00 +0.345 C ATOM 2 O LIG 1 3.583 4.912 -0.235 0.00 0.00 -0.249 OA ATOM 3 N LIG 1 5.148 4.024 1.226 0.00 0.00 -0.127 N ATOM 4 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.189 N ATOM 5 H LIG 1 3.299 2.321 1.627 0.00 0.00 +0.000 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.667 2.931 0.405 0.00 0.00 +0.097 C ATOM 7 C LIG 1 0.704 2.326 1.436 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.987 0.849 1.716 0.00 0.00 +0.002 C ATOM 9 C LIG 1 1.009 0.028 0.430 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.979 0.605 -0.598 0.00 0.00 +0.002 C ATOM 11 C LIG 1 1.694 2.082 -0.873 0.00 0.00 +0.022 C ENDBRANCH 4 6 BRANCH 3 12 ATOM 12 N LIG 1 5.461 2.962 2.224 0.00 0.00 +0.053 NA ATOM 13 O LIG 1 6.597 3.052 2.703 0.00 0.00 -0.126 OA ENDBRANCH 3 12 BRANCH 3 14 ATOM 14 C LIG 1 6.168 5.023 0.931 0.00 0.00 +0.141 C BRANCH 14 15 ATOM 15 C LIG 1 6.077 6.236 1.842 0.00 0.00 +0.119 C ATOM 16 CL LIG 1 7.333 7.436 1.449 0.00 0.00 -0.112 Cl ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 1881 REMARK Name = DCSD002097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.773 -8.306 4.174 0.00 0.00 +0.011 C ATOM 2 C LIG 1 1.952 -9.375 4.425 0.00 0.00 +0.058 C ATOM 3 CL LIG 1 0.212 -9.310 4.331 0.00 0.00 -0.082 Cl ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 7.006 -8.897 4.511 0.00 0.00 +0.368 A ATOM 5 C LIG 1 6.367 -9.111 3.290 0.00 0.00 +0.156 A ATOM 6 C LIG 1 4.990 -8.918 3.180 0.00 0.00 +0.240 A ATOM 7 C LIG 1 4.252 -8.512 4.292 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.891 -8.299 5.514 0.00 0.00 -0.245 A ATOM 9 C LIG 1 6.268 -8.492 5.623 0.00 0.00 -0.245 A ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 C LIG 1 2.459 -10.705 4.801 0.00 0.00 +0.011 A ATOM 11 C LIG 1 2.749 -11.646 3.813 0.00 0.00 -0.242 A ATOM 12 C LIG 1 3.230 -12.906 4.169 0.00 0.00 -0.243 A ATOM 13 C LIG 1 3.421 -13.225 5.514 0.00 0.00 -0.245 A ATOM 14 C LIG 1 3.131 -12.284 6.502 0.00 0.00 -0.213 A ATOM 15 C LIG 1 2.651 -11.024 6.146 0.00 0.00 +0.394 A ENDBRANCH 2 10 BRANCH 1 16 ATOM 16 C LIG 1 2.222 -7.011 3.807 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.908 -6.080 4.798 0.00 0.00 +0.003 A ATOM 18 C LIG 1 1.380 -4.838 4.446 0.00 0.00 -0.209 A ATOM 19 C LIG 1 1.165 -4.527 3.103 0.00 0.00 +0.139 A ATOM 20 C LIG 1 1.480 -5.457 2.112 0.00 0.00 +0.405 A ATOM 21 C LIG 1 2.008 -6.699 2.464 0.00 0.00 +0.159 A BRANCH 19 22 ATOM 22 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.474 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.138 -3.257 1.572 0.00 0.00 +0.223 C BRANCH 23 24 ATOM 24 C LIG 1 -1.180 -2.161 1.703 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 -1.965 -2.082 0.472 0.00 0.00 -0.270 NA BRANCH 25 26 ATOM 26 C LIG 1 -2.974 -3.140 0.439 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -3.744 -3.110 -0.837 0.00 0.00 +0.019 C ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.599 -0.769 0.354 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -3.557 -0.531 1.472 0.00 0.00 +0.019 C ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 1882 REMARK Name = DCSD002098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 0.188 2.537 0.00 0.00 -0.003 C ATOM 2 C LIG 1 0.053 -0.185 1.254 0.00 0.00 -0.012 C ATOM 3 C LIG 1 1.002 -1.313 0.911 0.00 0.00 +0.028 C ATOM 4 C LIG 1 1.857 -0.939 -0.291 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.978 -0.616 -1.498 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -0.233 0.233 -1.160 0.00 0.00 -0.012 C ATOM 7 C LIG 1 -0.636 0.438 0.116 0.00 0.00 +0.050 C ATOM 8 CL LIG 1 -2.044 1.414 0.464 0.00 0.00 -0.083 Cl ENDROOT BRANCH 1 20 ATOM 9 C LIG 1 -1.848 3.429 10.040 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.939 2.403 10.286 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.418 1.630 9.235 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -0.820 1.891 7.898 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -0.263 1.081 6.884 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.473 1.088 5.362 0.00 0.00 +0.051 C ATOM 15 C LIG 1 -0.004 2.410 4.735 0.00 0.00 -0.046 C ATOM 16 C LIG 1 -1.930 0.765 4.995 0.00 0.00 -1.070 C ATOM 17 C LIG 1 0.460 -0.075 4.908 0.00 0.00 +0.032 C ATOM 18 N LIG 1 1.075 -0.616 6.032 0.00 0.00 -0.288 N ATOM 19 C LIG 1 2.021 -1.711 6.109 0.00 0.00 +0.244 C ATOM 20 C LIG 1 0.604 -0.449 3.626 0.00 0.00 +0.010 C ATOM 21 C LIG 1 0.659 0.052 7.189 0.00 0.00 +0.048 A ATOM 22 C LIG 1 1.040 -0.190 8.498 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -1.743 2.938 7.681 0.00 0.00 -0.022 A ATOM 24 C LIG 1 0.500 0.599 9.512 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.250 3.696 8.739 0.00 0.00 +0.000 A ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 C LIG 1 -0.887 0.780 -2.333 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -0.451 0.548 -3.567 0.00 0.00 +0.064 C BRANCH 27 28 ATOM 28 C LIG 1 -1.183 1.149 -4.680 0.00 0.00 +0.206 C ATOM 29 N LIG 1 -1.376 2.417 -4.882 0.00 0.00 -0.167 N ATOM 30 C LIG 1 -0.938 3.579 -4.091 0.00 0.00 +0.408 C ATOM 31 C LIG 1 -2.127 2.613 -6.059 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -2.440 1.389 -6.654 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -3.188 1.341 -7.846 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.606 2.578 -8.407 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.271 3.795 -7.777 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.355 2.586 -9.595 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.698 1.396 -10.235 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.295 0.181 -9.696 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.550 0.153 -8.516 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -2.530 3.823 -6.597 0.00 0.00 +0.069 A ATOM 41 C LIG 1 -1.841 0.301 -5.793 0.00 0.00 +0.102 C ATOM 42 C LIG 1 -2.909 -0.611 -5.178 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -0.762 -0.500 -6.531 0.00 0.00 +0.015 C ENDBRANCH 27 28 ENDBRANCH 6 26 TORSDOF 3 ENDMDL MODEL 1883 REMARK Name = DCSD002099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.015 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.294 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.304 N ATOM 9 C LIG 1 5.099 -2.819 0.668 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.065 -2.195 -1.521 0.00 0.00 +0.112 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1884 REMARK Name = DCSD002100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.259 -0.570 -4.564 0.00 0.00 +0.297 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.174 0.278 -4.013 0.00 0.00 -0.303 C BRANCH 2 3 ATOM 3 C LIG 1 0.701 1.243 -5.090 0.00 0.00 -0.252 C BRANCH 3 5 ATOM 4 C LIG 1 -0.845 3.164 -5.611 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.389 2.171 -4.554 0.00 0.00 -0.260 C ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 2.768 -1.561 -3.507 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 1.617 -2.455 -3.067 0.00 0.00 +0.061 C BRANCH 7 8 ATOM 8 C LIG 1 2.066 -3.430 -1.979 0.00 0.00 +0.006 C ATOM 9 C LIG 1 0.915 -4.304 -1.506 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 1.763 -1.376 -5.772 0.00 0.00 +0.108 C BRANCH 10 11 ATOM 11 C LIG 1 2.904 -2.230 -6.305 0.00 0.00 +0.061 C BRANCH 11 12 ATOM 12 C LIG 1 2.469 -3.018 -7.540 0.00 0.00 +0.006 C ATOM 13 C LIG 1 3.612 -3.847 -8.103 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 14 ATOM 14 C LIG 1 3.446 0.290 -5.020 0.00 0.00 +0.108 C BRANCH 14 15 ATOM 15 C LIG 1 3.668 1.409 -4.013 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 4.814 2.321 -4.449 0.00 0.00 +0.006 C ATOM 17 C LIG 1 5.021 3.464 -3.469 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 12 ENDMDL MODEL 1885 REMARK Name = DCSD002101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.904 -0.403 -0.458 0.00 0.00 +0.265 C ATOM 2 C LIG 1 0.342 0.027 0.874 0.00 0.00 +0.355 C ATOM 3 F LIG 1 -0.294 -1.011 1.466 0.00 0.00 -0.195 F ATOM 4 F LIG 1 1.313 0.451 1.705 0.00 0.00 -0.195 F ATOM 5 C LIG 1 -0.616 1.156 0.478 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.097 0.783 -0.844 0.00 0.00 -0.319 OA ATOM 7 O LIG 1 -1.626 1.218 1.320 0.00 0.00 -0.184 OA ATOM 8 C LIG 1 -0.341 -0.347 -1.322 0.00 0.00 +0.207 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 1.455 -1.702 -0.419 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 2.794 -1.787 -0.161 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.542 -0.842 0.036 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 4.101 -5.857 -0.124 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.761 -5.557 -0.369 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.335 -4.229 -0.381 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.248 -3.201 -0.148 0.00 0.00 +0.076 A ATOM 16 C LIG 1 4.588 -3.501 0.098 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.014 -4.829 0.110 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 8 18 ATOM 18 C LIG 1 -0.041 -0.173 -2.800 0.00 0.00 +0.242 C BRANCH 18 19 ATOM 19 O LIG 1 0.753 -1.263 -3.238 0.00 0.00 -0.443 OA BRANCH 19 20 ATOM 20 C LIG 1 0.077 -2.351 -3.703 0.00 0.00 +0.341 C ATOM 21 O LIG 1 -1.137 -2.463 -3.773 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 1.019 -3.418 -4.127 0.00 0.00 +0.076 A ATOM 23 C LIG 1 2.395 -3.217 -4.018 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.280 -4.219 -4.417 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.789 -5.422 -4.924 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.413 -5.623 -5.033 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.528 -4.621 -4.635 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 8 18 TORSDOF 7 ENDMDL MODEL 1886 REMARK Name = DCSD002104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.750 1.625 1.302 0.00 0.00 -0.783 C ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 2.431 3.454 2.853 0.00 0.00 +0.106 A ATOM 3 N LIG 1 2.231 4.575 3.577 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 0.992 5.095 3.490 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.039 4.614 2.768 0.00 0.00 -0.213 NA ATOM 6 C LIG 1 0.231 3.491 2.070 0.00 0.00 +0.175 A ATOM 7 C LIG 1 0.733 6.335 4.276 0.00 0.00 +0.074 C ATOM 8 C LIG 1 1.458 2.861 2.074 0.00 0.00 +0.109 A BRANCH 6 9 ATOM 9 N LIG 1 -0.808 2.929 1.287 0.00 0.00 -0.107 N ATOM 10 H LIG 1 -1.685 3.402 1.239 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.610 2.127 0.729 0.00 0.00 +0.000 HD ENDBRANCH 6 9 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 N LIG 1 3.004 1.023 1.762 0.00 0.00 -0.158 N ATOM 13 C LIG 1 3.113 0.284 2.919 0.00 0.00 +0.206 A ATOM 14 C LIG 1 1.907 0.086 3.737 0.00 0.00 +0.195 C ATOM 15 C LIG 1 4.394 -0.168 3.129 0.00 0.00 +0.074 A ATOM 16 S LIG 1 5.419 0.358 1.851 0.00 0.00 -0.011 S ATOM 17 C LIG 1 4.120 1.161 1.080 0.00 0.00 +0.378 A BRANCH 15 18 ATOM 18 C LIG 1 4.942 -0.985 4.230 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 C LIG 1 5.181 -0.195 5.525 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 O LIG 1 6.084 0.873 5.268 0.00 0.00 -0.220 OA ATOM 21 H LIG 1 6.207 1.343 6.108 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1887 REMARK Name = DCSD002105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.100 -1.212 -1.019 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.187 -0.481 -1.028 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -2.104 -0.824 -1.764 0.00 0.00 +0.000 OA ATOM 4 N LIG 1 -1.280 0.630 -0.147 0.00 0.00 -1.000 N ATOM 5 H LIG 1 -2.123 1.215 -0.204 0.00 0.00 +0.000 HD ATOM 6 S LIG 1 -0.094 1.061 0.995 0.00 0.00 +0.000 S ATOM 7 O LIG 1 1.241 0.260 0.518 0.00 0.00 +0.000 OA ATOM 8 O LIG 1 -0.494 0.524 2.283 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 0.171 2.481 0.850 0.00 0.00 +0.000 OA ATOM 10 C LIG 1 1.179 -0.841 -0.311 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.468 -1.599 -0.378 0.00 0.00 +0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 1888 REMARK Name = DCSD002106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT TORSDOF 0 ENDMDL MODEL 1889 REMARK Name = DCSD002108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -1.045 -0.101 0.00 0.00 +0.198 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.663 -1.868 0.591 0.00 0.00 -0.194 N ATOM 3 H LIG 1 -0.654 -1.855 1.606 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.617 -2.628 -0.073 0.00 0.00 +0.260 C ATOM 5 O LIG 1 -1.744 -2.684 -1.295 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.545 -3.355 0.893 0.00 0.00 +0.180 C BRANCH 6 7 ATOM 7 N LIG 1 -2.361 -4.768 0.677 0.00 0.00 -0.122 NA ATOM 8 H LIG 1 -1.451 -5.108 0.419 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.078 -5.405 0.981 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -3.994 -2.929 0.668 0.00 0.00 +0.142 C BRANCH 10 11 ATOM 11 C LIG 1 -4.399 -1.563 1.237 0.00 0.00 +0.367 C ATOM 12 O LIG 1 -3.520 -0.940 1.892 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -5.586 -1.222 0.963 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 0.616 0.235 0.662 0.00 0.00 +0.337 C ATOM 15 O LIG 1 0.172 0.462 1.784 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.415 1.076 -0.052 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 1.743 2.313 0.588 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C LIG 1 1.573 -1.830 -0.455 0.00 0.00 +0.059 C BRANCH 18 22 ATOM 19 C LIG 1 3.820 -3.233 2.934 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.821 -4.033 2.380 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.092 -3.578 1.281 0.00 0.00 -0.004 A ATOM 22 C LIG 1 2.363 -2.323 0.736 0.00 0.00 -0.020 A ATOM 23 C LIG 1 3.363 -1.523 1.290 0.00 0.00 -0.004 A ATOM 24 C LIG 1 4.091 -1.978 2.389 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 9 ENDMDL MODEL 1890 REMARK Name = DCSD002109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.293 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.732 -1.087 4.097 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.233 -0.130 4.732 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.173 -2.051 4.670 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.978 -2.284 2.721 0.00 0.00 +0.240 C ATOM 11 O LIG 1 4.942 -2.799 2.152 0.00 0.00 -0.283 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1891 REMARK Name = DCSD002110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.566 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.019 -2.214 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.940 -2.744 0.589 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.037 -2.184 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1892 REMARK Name = DCSD002111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.304 N ATOM 8 C LIG 1 -0.387 0.066 4.084 0.00 0.00 +0.112 C ATOM 9 C LIG 1 -1.408 0.716 1.897 0.00 0.00 +0.112 C ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1893 REMARK Name = DCSD002113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.935 1.582 -0.988 0.00 0.00 +0.211 C ATOM 2 S LIG 1 2.396 2.264 -1.434 0.00 0.00 -0.012 S ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.884 0.415 -0.274 0.00 0.00 -0.101 N ATOM 4 H LIG 1 1.729 -0.072 0.005 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.001 -0.001 -0.002 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N LIG 1 -0.260 2.169 -1.321 0.00 0.00 -0.104 N ATOM 7 H LIG 1 -0.284 3.035 -1.850 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 N LIG 1 -1.468 1.607 -0.953 0.00 0.00 +0.006 NA ATOM 9 H LIG 1 -1.339 0.596 -0.969 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -2.131 1.817 -1.699 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 1894 REMARK Name = DCSD002114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 -0.236 -2.594 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.607 -0.598 -2.813 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.907 -2.090 -2.990 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -3.398 -2.398 -3.149 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -3.634 -3.900 -3.330 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -5.109 -4.270 -3.517 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -5.343 -5.774 -3.675 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -6.809 -6.137 -3.932 0.00 0.00 +0.000 C BRANCH 8 10 ATOM 9 C LIG 1 -8.522 -7.949 -4.294 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -7.044 -7.637 -4.118 0.00 0.00 +0.000 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.112 1.272 -2.513 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 1.593 1.635 -2.352 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.837 3.143 -2.245 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 3.322 3.509 -2.144 0.00 0.00 +0.006 C BRANCH 14 15 ATOM 15 C LIG 1 3.570 5.021 -2.114 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 5.045 5.387 -2.002 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 N LIG 1 5.218 6.859 -1.968 0.00 0.00 +0.311 N ATOM 18 C LIG 1 6.706 7.235 -1.920 0.00 0.00 +0.171 C ATOM 19 C LIG 1 4.535 7.461 -0.731 0.00 0.00 +0.171 C ATOM 20 C LIG 1 4.603 7.511 -3.215 0.00 0.00 +0.171 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 15 ENDMDL MODEL 1895 REMARK Name = DCSD002115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.156 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.312 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.922 -2.252 2.761 0.00 0.00 +0.083 N ATOM 8 O LIG 1 4.895 -1.546 3.115 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 3.836 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.335 0.100 2.640 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 2 13 ATOM 13 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.123 N ATOM 14 H LIG 1 4.743 -2.631 0.438 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 N LIG 1 4.206 -1.954 -1.433 0.00 0.00 +0.004 NA ATOM 16 H LIG 1 5.030 -1.362 -1.529 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.438 -2.834 -1.890 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 1896 REMARK Name = DCSD002116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.017 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.089 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.323 -2.005 -1.197 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.037 -1.050 -1.196 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.254 -2.275 -1.429 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1897 REMARK Name = DCSD002117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.306 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.159 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 6 CL LIG 1 -0.568 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.010 -2.208 -0.103 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.943 -3.414 -0.437 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.002 -1.493 -0.375 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.915 -2.249 2.755 0.00 0.00 -0.122 N ATOM 12 H LIG 1 4.710 -2.618 2.278 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.876 -2.206 3.752 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1898 REMARK Name = DCSD002118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.121 C ATOM 11 CL LIG 1 5.162 -0.986 -0.742 0.00 0.00 -0.108 Cl ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1899 REMARK Name = DCSD002119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.273 C ATOM 2 O LIG 1 1.157 -0.208 4.754 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.440 -2.150 4.769 0.00 0.00 -0.121 N ATOM 4 H LIG 1 2.899 -2.833 4.173 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 2.546 -2.341 6.151 0.00 0.00 +0.366 C ATOM 6 O LIG 1 2.054 -1.613 7.010 0.00 0.00 -0.247 OA ATOM 7 N LIG 1 3.285 -3.471 6.456 0.00 0.00 -0.068 N ATOM 8 H LIG 1 3.454 -3.744 7.418 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.684 -4.060 5.732 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 13 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.056 A ATOM 14 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 13 TORSDOF 1 ENDMDL MODEL 1900 REMARK Name = DCSD002120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.701 0.403 0.521 0.00 0.00 +0.107 C ATOM 2 N LIG 1 1.197 0.940 -0.743 0.00 0.00 -0.215 NA ATOM 3 H LIG 1 1.962 0.962 -1.417 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.127 0.095 -1.274 0.00 0.00 +0.106 C ATOM 5 C LIG 1 -1.011 -0.066 -0.256 0.00 0.00 +0.090 C ATOM 6 N LIG 1 -0.498 -0.606 1.009 0.00 0.00 -0.216 NA ATOM 7 H LIG 1 -1.258 -0.640 1.690 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -2.090 -1.001 -0.797 0.00 0.00 +0.020 C ATOM 9 C LIG 1 0.574 0.236 1.539 0.00 0.00 +0.107 C ENDROOT TORSDOF 0 ENDMDL MODEL 1901 REMARK Name = DCSD002121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.070 -8.303 3.642 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -5.465 -7.414 5.537 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -4.959 -8.513 4.843 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -5.276 -9.806 5.258 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -6.098 -10.001 6.368 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -6.604 -8.902 7.063 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -6.287 -7.608 6.647 0.00 0.00 +0.000 A BRANCH 6 8 ATOM 8 S LIG 1 -7.631 -9.145 8.453 0.00 0.00 +0.000 S ATOM 9 O LIG 1 -7.358 -7.976 9.303 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -7.204 -10.421 9.050 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 -8.987 -9.184 7.884 0.00 0.00 -1.000 OA ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 -4.843 -8.210 2.321 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -3.934 -7.911 1.124 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -4.684 -7.827 -0.209 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 -3.830 -7.471 -1.433 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 -4.590 -7.321 -2.755 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 -3.705 -6.872 -3.920 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -4.489 -6.649 -5.219 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -3.598 -6.219 -6.388 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -4.379 -5.935 -7.675 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -3.485 -5.533 -8.848 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.303 -5.272 -10.104 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 12 ENDMDL MODEL 1902 REMARK Name = DCSD002123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.007 -0.479 0.605 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.860 -0.878 1.641 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.156 A ATOM 6 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -0.153 -1.207 4.907 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.100 A ATOM 9 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 10 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.002 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 2.067 -1.941 6.388 0.00 0.00 +0.160 C ATOM 12 CL LIG 1 2.791 -0.621 7.345 0.00 0.00 -0.105 Cl ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1903 REMARK Name = DCSD002124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.194 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.933 -0.652 4.342 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 O LIG 1 4.817 -1.282 3.329 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 5.528 -1.738 3.808 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 1904 REMARK Name = DCSD002125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.611 -1.833 -7.515 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.239 -1.153 -7.525 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.108 -0.033 -6.489 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -0.271 0.630 -6.481 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -0.324 1.788 -5.481 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -1.689 2.477 -5.498 0.00 0.00 +0.000 C BRANCH 6 8 ATOM 7 C LIG 1 -3.096 4.321 -4.513 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -1.752 3.611 -4.476 0.00 0.00 +0.000 C ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 2.694 -2.923 -8.587 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 4.075 -3.578 -8.684 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 4.200 -4.733 -9.684 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 5.591 -5.338 -9.815 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 S LIG 1 5.673 -6.623 -11.021 0.00 0.00 +0.000 S ATOM 14 O LIG 1 4.716 -7.611 -10.523 0.00 0.00 -0.330 OA ATOM 15 O LIG 1 7.073 -7.042 -10.970 0.00 0.00 -0.330 OA ATOM 16 O LIG 1 5.276 -5.949 -12.257 0.00 0.00 -0.330 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 11 ENDMDL MODEL 1905 REMARK Name = DCSD002126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.186 -2.044 4.077 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.422 -2.120 2.636 0.00 0.00 -0.264 NA ATOM 3 C LIG 1 0.177 -0.971 1.947 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -0.080 -1.047 0.440 0.00 0.00 +0.106 C ATOM 5 N LIG 1 -1.511 -1.131 0.139 0.00 0.00 -0.215 NA ATOM 6 H LIG 1 -1.643 -1.239 -0.866 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.105 -2.273 0.838 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -1.860 -2.204 2.347 0.00 0.00 +0.092 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 3.726 -0.432 4.862 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.629 0.422 4.752 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.361 -0.101 4.497 0.00 0.00 -0.003 A ATOM 12 C LIG 1 1.190 -1.478 4.353 0.00 0.00 -0.004 A ATOM 13 C LIG 1 2.288 -2.332 4.463 0.00 0.00 -0.003 A ATOM 14 C LIG 1 3.556 -1.809 4.718 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 -0.433 -3.387 4.732 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -0.214 -4.563 4.016 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.442 -5.800 4.619 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -0.889 -5.860 5.939 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.108 -4.684 6.655 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -0.880 -3.447 6.052 0.00 0.00 -0.003 A ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1906 REMARK Name = DCSD002127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.072 A ATOM 2 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.035 A ATOM 3 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.138 A ATOM 4 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.001 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.017 A ENDROOT BRANCH 3 11 ATOM 11 S LIG 1 4.638 -1.868 -1.328 0.00 0.00 +0.141 S ATOM 12 O LIG 1 3.924 -1.122 -2.370 0.00 0.00 -0.140 OA ATOM 13 O LIG 1 5.725 -2.713 -1.837 0.00 0.00 -0.140 OA ATOM 14 O LIG 1 4.992 -1.088 -0.137 0.00 0.00 -0.043 OA ENDBRANCH 3 11 BRANCH 1 15 ATOM 15 N LIG 1 2.413 -0.233 -0.810 0.00 0.00 -0.212 N ATOM 16 H LIG 1 2.728 -0.320 -1.770 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 17 C LIG 1 3.625 3.314 1.075 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.857 2.382 1.771 0.00 0.00 +0.001 A ATOM 19 C LIG 1 2.454 1.202 1.145 0.00 0.00 +0.017 A ATOM 20 C LIG 1 2.819 0.956 -0.179 0.00 0.00 +0.070 A ATOM 21 C LIG 1 3.588 1.889 -0.875 0.00 0.00 +0.017 A ATOM 22 C LIG 1 3.991 3.068 -0.248 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1907 REMARK Name = DCSD002128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.787 -2.802 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.256 0.628 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1908 REMARK Name = DCSD002129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.284 C ATOM 8 O LIG 1 4.975 -2.780 0.521 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 4.040 -2.181 -1.485 0.00 0.00 -0.084 N ATOM 10 H LIG 1 4.796 -2.580 -2.032 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.263 -1.737 -1.963 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 1909 REMARK Name = DCSD002130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 3 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 5 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.000 C ATOM 6 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.043 A ATOM 8 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.196 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.044 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 1.485 -1.772 1.242 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 0.601 -1.491 1.524 0.00 0.00 +0.000 HD ENDBRANCH 8 10 BRANCH 5 12 ATOM 12 C LIG 1 4.907 -2.091 -3.106 0.00 0.00 +0.049 C BRANCH 12 13 ATOM 13 C LIG 1 6.178 -2.119 -3.951 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 N LIG 1 6.401 -3.403 -4.557 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 5.612 -3.930 -4.900 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 7.338 -3.669 -4.816 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1910 REMARK Name = DCSD002131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.916 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.138 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 8 O LIG 1 2.584 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.059 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.010 A ATOM 11 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.030 A ATOM 12 I LIG 1 0.840 0.005 -2.974 0.00 0.00 -0.043 I ATOM 13 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 1911 REMARK Name = DCSD002132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.603 2.099 -0.205 0.00 0.00 +0.265 C ATOM 3 O UNK A 0 -1.653 2.165 0.571 0.00 0.00 -0.268 OA ATOM 4 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.192 N ATOM 5 H ARG A 1 -4.008 0.948 -1.240 0.00 0.00 +0.000 HD BRANCH 2 9 ATOM 6 C UNK A 0 -4.366 5.713 -1.659 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 -4.456 4.541 -2.410 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -3.881 3.362 -1.936 0.00 0.00 +0.005 A ATOM 9 C UNK A 0 -3.216 3.355 -0.710 0.00 0.00 +0.055 A ATOM 10 C UNK A 0 -3.126 4.526 0.042 0.00 0.00 +0.005 A ATOM 11 C UNK A 0 -3.701 5.705 -0.433 0.00 0.00 +0.000 A ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 13 OXT ARG A 1 -5.022 -0.794 0.091 0.00 0.00 -0.244 OA ATOM 14 O ARG A 1 -3.642 -2.580 -0.253 0.00 0.00 -0.244 OA ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 15 16 ATOM 16 CG ARG A 1 -2.070 -1.073 -2.595 0.00 0.00 +0.049 C BRANCH 16 17 ATOM 17 CD ARG A 1 -0.945 -1.524 -3.521 0.00 0.00 +0.221 C BRANCH 17 18 ATOM 18 NE ARG A 1 -0.392 -2.792 -3.134 0.00 0.00 -0.086 N ATOM 19 HE ARG A 1 -0.755 -3.297 -2.313 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CZ ARG A 1 0.659 -3.421 -3.831 0.00 0.00 +0.535 C ATOM 21 NH2 ARG A 1 1.213 -2.814 -4.954 0.00 0.00 +0.135 N ATOM 22 HH21 ARG A 1 0.873 -1.915 -5.288 0.00 0.00 +0.000 HD ATOM 23 HH22 ARG A 1 1.972 -3.252 -5.470 0.00 0.00 +0.000 HD BRANCH 20 24 ATOM 24 NH1 ARG A 1 1.157 -4.650 -3.410 0.00 0.00 +0.135 N ATOM 25 HH11 ARG A 1 1.915 -5.119 -3.899 0.00 0.00 +0.000 HD ATOM 26 HH12 ARG A 1 0.772 -5.116 -2.592 0.00 0.00 +0.000 HD ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1912 REMARK Name = DCSD002133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.748 2.315 0.042 0.00 0.00 +0.194 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 5.514 2.216 -1.697 0.00 0.00 +0.265 C ATOM 3 O LIG 1 4.747 2.334 -2.649 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 5.146 2.194 -0.371 0.00 0.00 -0.192 N ATOM 5 H LIG 1 5.814 2.030 0.364 0.00 0.00 +0.000 HD BRANCH 2 9 ATOM 6 C LIG 1 9.700 1.752 -2.434 0.00 0.00 +0.000 A ATOM 7 C LIG 1 9.261 2.298 -1.227 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.895 2.449 -0.987 0.00 0.00 +0.005 A ATOM 9 C LIG 1 6.969 2.055 -1.953 0.00 0.00 +0.055 A ATOM 10 C LIG 1 7.409 1.509 -3.159 0.00 0.00 +0.005 A ATOM 11 C LIG 1 8.775 1.358 -3.399 0.00 0.00 +0.000 A ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 3.145 0.920 0.033 0.00 0.00 +0.337 C ATOM 13 O LIG 1 3.746 -0.113 0.300 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 1.824 1.005 -0.310 0.00 0.00 -0.447 OA BRANCH 14 15 ATOM 15 C LIG 1 1.116 -0.238 -0.351 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -0.322 0.026 -0.745 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 17 ATOM 17 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.037 C BRANCH 17 18 ATOM 18 C LIG 1 4.136 4.369 1.529 0.00 0.00 +0.049 C BRANCH 18 19 ATOM 19 C LIG 1 3.908 4.952 2.923 0.00 0.00 +0.221 C BRANCH 19 20 ATOM 20 N LIG 1 4.387 6.329 2.981 0.00 0.00 -0.086 N ATOM 21 H LIG 1 4.801 6.756 2.152 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 4.303 7.105 4.140 0.00 0.00 +0.535 C ATOM 23 N LIG 1 3.743 6.555 5.289 0.00 0.00 +0.135 N ATOM 24 H LIG 1 3.394 5.600 5.300 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 3.668 7.095 6.148 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 N LIG 1 4.767 8.416 4.172 0.00 0.00 +0.135 N ATOM 27 H LIG 1 4.710 8.986 5.011 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 5.182 8.843 3.347 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 11 ENDMDL MODEL 1913 REMARK Name = DCSD002134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.200 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.906 -1.353 -0.118 0.00 0.00 +0.382 C ATOM 3 O LIG 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.185 0.922 -0.648 0.00 0.00 -0.068 NA ATOM 6 H LIG 1 -3.226 1.105 -1.669 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 S LIG 1 -3.040 2.288 0.383 0.00 0.00 +0.077 S ATOM 8 O LIG 1 -3.425 3.489 -0.333 0.00 0.00 -0.152 OA ATOM 9 O LIG 1 -3.649 1.975 1.662 0.00 0.00 -0.152 OA BRANCH 7 15 ATOM 10 C LIG 1 0.879 3.177 -0.072 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.472 2.490 0.987 0.00 0.00 -0.022 A ATOM 12 C LIG 1 2.949 2.556 1.185 0.00 0.00 +0.031 C ATOM 13 C LIG 1 0.685 1.741 1.861 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -0.696 1.678 1.675 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.290 2.365 0.616 0.00 0.00 +0.123 A ATOM 16 C LIG 1 -0.502 3.115 -0.258 0.00 0.00 +0.020 A ENDBRANCH 7 15 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 17 ATOM 17 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.035 C BRANCH 17 18 ATOM 18 C LIG 1 -0.723 -1.951 -0.468 0.00 0.00 +0.049 C BRANCH 18 19 ATOM 19 C LIG 1 0.354 -2.499 -1.400 0.00 0.00 +0.221 C BRANCH 19 20 ATOM 20 N LIG 1 1.263 -1.480 -1.846 0.00 0.00 -0.086 N ATOM 21 H LIG 1 1.159 -1.053 -2.778 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 2.333 -1.003 -1.063 0.00 0.00 +0.535 C ATOM 23 N LIG 1 2.550 -1.521 0.210 0.00 0.00 +0.135 N ATOM 24 H LIG 1 1.947 -2.244 0.594 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 3.317 -1.189 0.790 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 N LIG 1 3.183 -0.015 -1.547 0.00 0.00 +0.135 N ATOM 27 H LIG 1 3.961 0.342 -0.998 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 3.050 0.381 -2.474 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1914 REMARK Name = DCSD002135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.955 -0.530 -0.007 0.00 0.00 +0.135 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 1.335 3.627 1.219 0.00 0.00 +0.000 A ATOM 3 C UNK 1 1.096 3.313 -0.119 0.00 0.00 -0.000 A ATOM 4 C UNK 1 0.975 1.980 -0.512 0.00 0.00 -0.002 A ATOM 5 C UNK 1 1.092 0.961 0.433 0.00 0.00 +0.003 A ATOM 6 C UNK 1 1.331 1.275 1.771 0.00 0.00 -0.002 A ATOM 7 C UNK 1 1.452 2.608 2.164 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 1.888 -1.505 0.779 0.00 0.00 +0.003 A ATOM 9 C UNK 1 1.496 -2.827 0.988 0.00 0.00 -0.002 A ATOM 10 C UNK 1 2.328 -3.699 1.690 0.00 0.00 -0.000 A ATOM 11 C UNK 1 3.553 -3.248 2.182 0.00 0.00 +0.000 A ATOM 12 C UNK 1 3.945 -1.926 1.973 0.00 0.00 -0.000 A ATOM 13 C UNK 1 3.113 -1.054 1.271 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK 1 -0.562 -0.870 0.125 0.00 0.00 +0.003 A ATOM 15 C UNK 1 -1.062 -1.376 1.325 0.00 0.00 -0.002 A ATOM 16 C UNK 1 -2.418 -1.680 1.444 0.00 0.00 -0.000 A ATOM 17 C UNK 1 -3.275 -1.479 0.361 0.00 0.00 +0.000 A ATOM 18 C UNK 1 -2.775 -0.974 -0.839 0.00 0.00 -0.000 A ATOM 19 C UNK 1 -1.419 -0.669 -0.957 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N UNK 1 1.378 -0.679 -1.381 0.00 0.00 -0.196 N ATOM 21 H UNK 1 0.693 -1.026 -2.046 0.00 0.00 +0.000 HD ATOM 22 C UNK 1 2.655 -0.367 -1.823 0.00 0.00 +0.244 C ATOM 23 O UNK 1 3.563 0.065 -1.118 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C UNK 1 2.813 -0.640 -3.311 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 C UNK 1 4.201 -0.285 -3.849 0.00 0.00 +0.203 C BRANCH 25 26 ATOM 26 N UNK 1 4.299 -0.678 -5.238 0.00 0.00 -0.120 NA ATOM 27 H UNK 1 5.001 -0.248 -5.812 0.00 0.00 +0.000 HD ATOM 28 H UNK 1 3.813 -1.501 -5.542 0.00 0.00 +0.000 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C UNK 1 4.594 1.198 -3.703 0.00 0.00 +0.382 C ATOM 30 O UNK 1 5.648 1.394 -3.031 0.00 0.00 -0.244 OA ATOM 31 O UNK 1 3.837 2.038 -4.263 0.00 0.00 -0.244 OA ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1915 REMARK Name = DCSD002136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.859 -3.375 0.064 0.00 0.00 +0.012 A ATOM 2 C LIG 1 2.686 -4.583 -0.150 0.00 0.00 +0.069 C ATOM 3 C LIG 1 3.732 -4.021 -1.142 0.00 0.00 +0.137 C ATOM 4 O LIG 1 3.239 -2.759 -1.679 0.00 0.00 -0.483 OA ATOM 5 C LIG 1 3.942 -4.973 -2.321 0.00 0.00 +0.044 C ATOM 6 C LIG 1 5.072 -3.741 -0.452 0.00 0.00 +0.044 C ATOM 7 C LIG 1 2.212 -2.396 -0.849 0.00 0.00 +0.130 A ATOM 8 C LIG 1 1.563 -1.177 -0.901 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.966 -0.147 -1.900 0.00 0.00 +0.034 C ATOM 10 C LIG 1 0.530 -0.949 0.010 0.00 0.00 -0.005 A ATOM 11 C LIG 1 -0.191 0.364 -0.016 0.00 0.00 +0.032 C ATOM 12 C LIG 1 0.167 -1.937 0.940 0.00 0.00 +0.114 A ATOM 13 C LIG 1 0.832 -3.165 0.968 0.00 0.00 -0.005 A ATOM 14 C LIG 1 0.459 -4.239 1.933 0.00 0.00 +0.032 C ENDROOT BRANCH 12 15 ATOM 15 S LIG 1 -1.139 -1.631 2.074 0.00 0.00 +0.080 S ATOM 16 CL LIG 1 -0.336 -0.182 3.273 0.00 0.00 +0.060 Cl ATOM 17 O LIG 1 -2.242 -0.992 1.389 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -1.312 -2.801 2.909 0.00 0.00 -0.153 OA ENDBRANCH 12 15 TORSDOF 1 ENDMDL MODEL 1916 REMARK Name = DCSD002138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -3.258 2.905 -7.278 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.469 4.907 -6.364 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.772 2.907 -7.146 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.140 C BRANCH 12 13 ATOM 13 C LIG 1 -2.174 2.087 -2.891 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -2.717 3.090 -2.449 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.842 1.957 -3.171 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.042 3.115 -2.911 0.00 0.00 +0.136 C ATOM 17 C LIG 1 -0.554 4.265 -3.776 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.400 2.768 -3.276 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.152 3.459 -1.426 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1917 REMARK Name = DCSD002139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.693 -2.912 -5.179 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.199 -4.881 -5.376 0.00 0.00 +0.242 C ATOM 3 O LIG 1 3.517 -4.953 -4.195 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.344 -3.954 -5.941 0.00 0.00 -0.196 N ATOM 5 H LIG 1 2.164 -4.007 -6.939 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.756 -5.866 -6.350 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 1.553 -1.641 -6.036 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 2.197 -0.627 -5.648 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 0.790 -1.768 -7.038 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 13 O LIG 1 1.011 -0.886 -2.280 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 0.837 -3.132 -1.783 0.00 0.00 -0.456 OA BRANCH 14 15 ATOM 15 C LIG 1 1.669 -2.943 -0.633 0.00 0.00 +0.136 C ATOM 16 C LIG 1 3.029 -2.422 -1.097 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.819 -4.299 0.053 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.990 -1.941 0.299 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1918 REMARK Name = DCSD002140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 2 3 ATOM 3 C LIG 1 1.123 -1.275 -2.801 0.00 0.00 +0.317 C ATOM 4 O LIG 1 0.326 -2.154 -3.098 0.00 0.00 -0.250 OA BRANCH 3 5 ATOM 5 O LIG 1 1.053 -0.469 -1.700 0.00 0.00 -0.456 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.066 -0.700 -0.837 0.00 0.00 +0.136 C ATOM 7 C LIG 1 -1.349 -0.460 -1.631 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.039 0.284 0.326 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.000 -2.140 -0.330 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.709 -1.423 -5.728 0.00 0.00 +0.191 C BRANCH 10 11 ATOM 11 N LIG 1 3.573 -0.112 -6.309 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.397 0.370 -6.625 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.658 0.213 -6.573 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 5.027 -1.587 -4.985 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.816 -0.661 -4.824 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 5.211 -2.861 -4.539 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 6.431 -3.102 -3.830 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 1919 REMARK Name = DCSD002141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.837 -1.788 -1.329 0.00 0.00 +0.127 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.381 -6.049 -2.068 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.776 -5.200 -3.102 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.923 -3.833 -2.865 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -1.673 -3.315 -1.593 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.278 -4.165 -0.560 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -1.132 -5.531 -0.797 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.117 -0.997 -2.642 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.054 -0.488 -3.389 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -1.304 0.220 -4.564 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.616 0.420 -4.993 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.678 -0.089 -4.246 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.429 -0.798 -3.071 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -2.905 -1.506 -0.231 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.191 -0.193 0.143 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -4.147 0.060 1.126 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.818 -1.000 1.736 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.533 -2.313 1.362 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -3.577 -2.566 0.379 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 -0.558 -1.304 -0.807 0.00 0.00 -0.301 N ATOM 21 C LIG 1 -0.453 -0.169 0.128 0.00 0.00 +0.093 C ATOM 22 C LIG 1 1.044 -0.172 0.275 0.00 0.00 +0.080 C ATOM 23 N LIG 1 1.634 -1.096 -0.421 0.00 0.00 -0.228 NA ATOM 24 C LIG 1 0.615 -1.757 -1.060 0.00 0.00 +0.179 C BRANCH 22 25 ATOM 25 C LIG 1 1.754 0.812 1.148 0.00 0.00 +0.078 C BRANCH 25 26 ATOM 26 C LIG 1 1.326 0.635 2.603 0.00 0.00 +0.196 C BRANCH 26 27 ATOM 27 N LIG 1 1.558 1.844 3.354 0.00 0.00 -0.121 NA ATOM 28 H LIG 1 1.397 2.732 2.910 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 1.676 1.783 4.351 0.00 0.00 +0.000 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.037 -0.559 3.225 0.00 0.00 +0.335 C ATOM 31 O LIG 1 2.786 -0.455 4.190 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 1.741 -1.726 2.585 0.00 0.00 -0.443 OA ATOM 33 C LIG 1 2.372 -2.899 3.108 0.00 0.00 +0.256 C ENDBRANCH 30 32 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 20 TORSDOF 9 ENDMDL MODEL 1920 REMARK Name = DCSD002142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.335 C ATOM 2 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 3.498 -6.693 -6.981 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.073 -5.516 -6.503 0.00 0.00 -0.000 A ATOM 7 C LIG 1 4.223 -5.320 -5.130 0.00 0.00 -0.001 A ATOM 8 C LIG 1 3.798 -6.302 -4.235 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.223 -7.479 -4.713 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.074 -7.675 -6.086 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C BRANCH 11 12 ATOM 12 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 15 16 ATOM 16 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 17 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1921 REMARK Name = DCSD002143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.334 C ATOM 6 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.136 C ATOM 9 C LIG 1 5.162 -5.184 -2.499 0.00 0.00 +0.044 C ATOM 10 C LIG 1 3.756 -6.295 -4.258 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.126 -7.434 -2.050 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 12 13 ATOM 13 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1922 REMARK Name = DCSD002144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -0.870 -3.616 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.533 -0.417 -4.373 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.338 0.569 -4.419 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.155 -1.089 -4.668 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.807 0.148 -3.669 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -2.749 1.168 -4.349 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.863 -0.211 -2.887 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -4.973 0.693 -2.885 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 10 11 ATOM 11 C LIG 1 -3.055 -3.583 -6.061 0.00 0.00 +0.021 C BRANCH 11 12 ATOM 12 C LIG 1 -3.525 -3.586 -7.513 0.00 0.00 +0.109 C BRANCH 12 13 ATOM 13 N LIG 1 -3.904 -4.894 -7.973 0.00 0.00 -0.131 NA ATOM 14 H LIG 1 -4.547 -4.976 -8.745 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.377 -5.696 -7.665 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 8 ENDMDL MODEL 1923 REMARK Name = DCSD002145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.058 -3.582 -6.060 0.00 0.00 +0.024 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C LIG 1 -2.231 -2.219 -4.098 0.00 0.00 +0.030 C BRANCH 3 4 ATOM 4 C LIG 1 -1.736 -0.858 -3.595 0.00 0.00 +0.190 C BRANCH 4 5 ATOM 5 N LIG 1 -0.557 -0.435 -4.309 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 -0.343 0.547 -4.359 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 0.132 -1.122 -4.564 0.00 0.00 +0.000 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -2.848 0.178 -3.710 0.00 0.00 +0.335 C ATOM 9 O LIG 1 -2.744 1.187 -4.401 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -3.943 -0.153 -2.970 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -5.036 0.770 -3.027 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -3.466 -3.599 -7.530 0.00 0.00 +0.119 C BRANCH 12 13 ATOM 13 N LIG 1 -4.586 -2.742 -7.808 0.00 0.00 -0.169 N ATOM 14 H LIG 1 -4.397 -1.774 -8.064 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -5.906 -3.152 -7.748 0.00 0.00 +0.421 C ATOM 16 O LIG 1 -6.288 -4.280 -7.456 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.732 -2.111 -8.065 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.135 -2.397 -8.042 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -8.423 -3.497 -9.063 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -8.873 -1.113 -8.413 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -8.516 -2.849 -6.633 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 10 ENDMDL MODEL 1924 REMARK Name = DCSD002146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -2.584 -5.838 0.429 0.00 0.00 +0.421 C ATOM 2 O UNK A 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.546 -6.477 -0.963 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C UNK A 1 -5.778 -7.982 -0.794 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C UNK A 1 -6.310 -8.609 -2.089 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C UNK A 1 -6.498 -10.127 -1.977 0.00 0.00 +0.198 C BRANCH 24 25 ATOM 25 N UNK A 1 -5.237 -10.787 -1.726 0.00 0.00 -0.196 N ATOM 26 H UNK A 1 -4.960 -10.950 -0.762 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -4.390 -11.207 -2.733 0.00 0.00 +0.242 C ATOM 28 O UNK A 0 -4.576 -11.086 -3.938 0.00 0.00 -0.273 OA ATOM 29 C UNK A 0 -3.141 -11.862 -2.244 0.00 0.00 +0.096 C ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C UNK A 1 -7.528 -10.532 -0.906 0.00 0.00 +0.384 C ATOM 31 O UNK A 1 -7.343 -11.645 -0.340 0.00 0.00 -0.244 OA ATOM 32 O UNK A 1 -8.453 -9.687 -0.727 0.00 0.00 -0.244 OA ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 1925 REMARK Name = DCSD002148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.754 -1.268 0.194 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.000 -2.740 0.505 0.00 0.00 +0.277 C ATOM 3 O LIG 1 1.378 -3.355 1.369 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 2.958 -3.290 -0.332 0.00 0.00 -0.091 N ATOM 5 H LIG 1 3.450 -2.747 -1.035 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 N LIG 1 3.262 -4.630 -0.213 0.00 0.00 +0.007 NA ATOM 7 H LIG 1 2.401 -5.106 0.056 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 3.488 -4.967 -1.149 0.00 0.00 +0.000 HD ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 N LIG 1 2.131 -0.517 1.365 0.00 0.00 -0.123 NA ATOM 10 H LIG 1 2.893 -0.847 1.933 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.771 0.415 1.484 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 C LIG 1 0.288 -1.042 -0.192 0.00 0.00 +0.055 C BRANCH 12 16 ATOM 13 C LIG 1 -0.519 -2.034 -4.297 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.648 -3.007 -3.306 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.387 -2.685 -1.974 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.005 -1.390 -1.633 0.00 0.00 -0.020 A ATOM 17 C LIG 1 0.134 -0.417 -2.624 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.128 -0.739 -3.956 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 1926 REMARK Name = DCSD002149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.223 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.111 4.949 4.441 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.940 4.313 4.857 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.931 2.934 5.063 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -3.093 2.190 4.854 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -4.263 2.825 4.438 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.272 4.205 4.232 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 9 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.422 C ATOM 11 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.459 0.404 6.535 0.00 0.00 +0.389 C ATOM 18 OXT LIG 1 -4.503 -0.285 6.714 0.00 0.00 -0.243 OA ATOM 19 O LIG 1 -2.672 0.899 7.394 0.00 0.00 -0.243 OA ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1927 REMARK Name = DCSD002150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.979 -1.294 -1.999 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 4 N LIG 1 0.277 -2.148 -0.899 0.00 0.00 -0.208 NA ATOM 5 H LIG 1 -0.515 -2.688 -1.257 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.177 -1.886 -2.017 0.00 0.00 +0.089 C ATOM 7 C LIG 1 1.930 -0.654 -1.558 0.00 0.00 +0.021 C ATOM 8 C LIG 1 0.896 0.149 -0.779 0.00 0.00 +0.030 C ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 O LIG 1 -1.954 0.671 -0.784 0.00 0.00 -0.455 OA BRANCH 9 10 ATOM 10 C LIG 1 -3.166 1.087 -1.421 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -2.918 1.181 -2.925 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -3.539 2.454 -0.851 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -4.255 0.060 -1.111 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1928 REMARK Name = DCSD002151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.984 -1.422 2.131 0.00 0.00 +0.227 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.645 -3.449 3.410 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -3.723 -3.031 3.817 0.00 0.00 -0.273 OA ATOM 4 N UNK A 1 -1.750 -2.767 2.608 0.00 0.00 -0.193 N ATOM 5 H UNK A 1 -0.888 -3.232 2.342 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -2.200 -4.824 3.782 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C UNK A 1 -1.429 -1.226 0.707 0.00 0.00 +0.387 C ATOM 8 O UNK A 1 -1.145 -0.042 0.374 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -1.339 -2.288 0.025 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C UNK A 1 -1.517 -0.406 3.170 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 O UNK A 1 -0.108 -0.445 3.333 0.00 0.00 -0.356 OA BRANCH 11 12 ATOM 12 C UNK A 1 0.328 0.505 4.305 0.00 0.00 +0.093 C ATOM 13 C UNK A 1 -0.066 1.903 3.830 0.00 0.00 +0.030 C ATOM 14 C UNK A 1 1.846 0.385 4.417 0.00 0.00 +0.030 C ATOM 15 C UNK A 1 -0.337 0.176 5.640 0.00 0.00 +0.030 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1929 REMARK Name = DCSD002152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.131 0.468 -2.398 0.00 0.00 +0.338 C ATOM 2 O LIG 1 -0.804 -0.276 -2.120 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.120 0.841 -1.539 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 1.029 0.303 -0.215 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 4.332 1.746 2.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.138 2.465 2.076 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.064 1.996 1.319 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.184 0.808 0.599 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.379 0.088 0.635 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.453 0.558 1.391 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 CA LIG 1 0.301 1.093 -3.777 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 N LIG 1 -0.691 0.621 -4.710 0.00 0.00 -0.118 NA ATOM 13 H1 LIG 1 -0.872 1.157 -5.542 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -1.033 -0.321 -4.624 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.291 2.615 -3.695 0.00 0.00 +0.212 C BRANCH 15 16 ATOM 16 O LIG 1 1.567 3.093 -3.286 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 1.504 4.061 -3.252 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1930 REMARK Name = DCSD002153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.201 1.922 -1.688 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.297 1.642 -0.322 0.00 0.00 +0.001 A ATOM 3 C LIG 1 1.325 0.838 0.247 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.145 0.368 1.622 0.00 0.00 -0.001 A ATOM 5 C LIG 1 0.029 -0.381 1.589 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -0.544 -0.444 0.297 0.00 0.00 -0.243 N ATOM 7 C LIG 1 -1.845 -1.237 -0.061 0.00 0.00 +0.421 C ATOM 8 O LIG 1 -2.229 -1.205 -1.219 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 0.278 0.326 -0.538 0.00 0.00 +0.070 A ATOM 10 C LIG 1 0.165 0.590 -1.889 0.00 0.00 +0.018 A ATOM 11 C LIG 1 1.147 1.402 -2.462 0.00 0.00 +0.002 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 2.040 0.691 2.754 0.00 0.00 +0.059 C BRANCH 12 13 ATOM 13 CA LIG 1 3.153 -0.350 2.972 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 4.044 0.067 4.034 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 4.602 -0.627 4.495 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 4.235 1.045 4.147 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 2.629 -1.770 3.254 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 3.003 -2.640 2.415 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 1.900 -1.909 4.275 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 4 12 BRANCH 7 20 ATOM 20 O LIG 1 -2.411 -1.887 0.988 0.00 0.00 -0.440 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.601 -2.619 0.682 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -4.652 -1.642 0.158 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -4.080 -3.281 1.973 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.266 -3.675 -0.370 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 6 ENDMDL MODEL 1931 REMARK Name = DCSD002154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.269 2.526 3.391 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -4.760 3.398 2.420 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -4.093 3.534 1.203 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -2.934 2.797 0.957 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.443 1.925 1.928 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -3.111 1.789 3.145 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -5.998 4.187 2.683 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 -7.279 3.465 2.247 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 -8.457 4.305 2.588 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 -9.280 4.144 2.071 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 -8.408 4.817 3.428 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 -7.446 3.220 0.741 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 -7.661 2.027 0.390 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 -7.340 4.258 0.025 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -1.302 1.200 1.686 0.00 0.00 -0.341 OA BRANCH 15 16 ATOM 16 S LIG 1 -1.008 -0.276 2.333 0.00 0.00 +0.152 S ATOM 17 O LIG 1 -0.403 -0.071 3.642 0.00 0.00 -0.131 OA ATOM 18 O LIG 1 -2.198 -1.100 2.179 0.00 0.00 -0.131 OA BRANCH 16 19 ATOM 19 C LIG 1 0.212 -0.976 1.298 0.00 0.00 +0.145 A ATOM 20 C LIG 1 -0.165 -1.734 0.190 0.00 0.00 +0.022 A ATOM 21 C LIG 1 0.810 -2.295 -0.635 0.00 0.00 -0.003 A ATOM 22 C LIG 1 2.161 -2.098 -0.352 0.00 0.00 -0.022 A ATOM 23 C LIG 1 3.203 -2.697 -1.235 0.00 0.00 +0.031 C ATOM 24 C LIG 1 2.538 -1.339 0.756 0.00 0.00 -0.003 A ATOM 25 C LIG 1 1.563 -0.778 1.582 0.00 0.00 +0.022 A ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 7 ENDMDL MODEL 1932 REMARK Name = DCSD002155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.093 -2.829 -3.993 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.098 -3.331 -4.474 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.726 -3.651 -5.819 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.277 -4.803 -5.785 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.995 -4.066 -6.561 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.109 -2.410 -6.461 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 -0.492 -2.062 -1.438 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 -0.390 -2.061 -0.438 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.208 -1.513 -1.881 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 1.244 -3.838 -1.598 0.00 0.00 +0.029 C ATOM 13 C LIG 1 0.244 -4.872 -1.070 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.200 -3.416 -0.478 0.00 0.00 +0.002 C ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1933 REMARK Name = DCSD002156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.209 C BRANCH 7 8 ATOM 8 O LIG 1 3.673 -3.484 -0.678 0.00 0.00 -0.215 OA ATOM 9 H LIG 1 4.449 -3.847 -1.135 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.645 -0.492 3.871 0.00 0.00 +0.319 C BRANCH 11 12 ATOM 12 C LIG 1 -2.143 -0.301 4.046 0.00 0.00 +0.408 C ATOM 13 O LIG 1 -2.483 0.354 5.070 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 -2.860 -0.828 3.149 0.00 0.00 -0.241 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 5 ENDMDL MODEL 1934 REMARK Name = DCSD002157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.493 -0.638 -3.289 0.00 0.00 -0.084 N ATOM 2 H UNK 1 -0.443 -0.359 -3.615 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 1.407 -1.055 -4.283 0.00 0.00 +0.568 C ATOM 4 N UNK 1 2.695 -1.448 -3.912 0.00 0.00 +0.138 N ATOM 5 H UNK 1 3.383 -1.755 -4.595 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 2.984 -1.439 -2.937 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 1.081 -1.094 -5.647 0.00 0.00 +0.272 N ATOM 8 H UNK 1 1.792 -1.406 -6.307 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N UNK 1 -0.220 -0.721 -6.238 0.00 0.00 +0.276 N ATOM 10 O UNK 1 -0.285 -0.834 -7.466 0.00 0.00 +0.087 OA ATOM 11 O UNK 1 -1.119 -0.336 -5.486 0.00 0.00 -0.539 OA ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C UNK 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C BRANCH 12 13 ATOM 13 C UNK 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C UNK 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C UNK 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 N UNK 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 20 H UNK 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 21 H UNK 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 1935 REMARK Name = DCSD002158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.748 2.315 0.042 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 5.146 2.194 -0.371 0.00 0.00 -0.068 NA ATOM 3 H LIG 1 5.742 1.582 0.204 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 5.895 3.442 -1.265 0.00 0.00 +0.077 S ATOM 5 O LIG 1 5.187 4.688 -1.040 0.00 0.00 -0.152 OA ATOM 6 O LIG 1 7.330 3.372 -1.067 0.00 0.00 -0.152 OA BRANCH 4 12 ATOM 7 C LIG 1 4.114 2.996 -4.869 0.00 0.00 -0.003 A ATOM 8 C LIG 1 5.006 2.168 -5.550 0.00 0.00 -0.022 A ATOM 9 C LIG 1 4.716 1.751 -6.952 0.00 0.00 +0.031 C ATOM 10 C LIG 1 6.170 1.729 -4.919 0.00 0.00 -0.003 A ATOM 11 C LIG 1 6.442 2.118 -3.607 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.549 2.947 -2.927 0.00 0.00 +0.123 A ATOM 13 C LIG 1 4.386 3.386 -3.558 0.00 0.00 +0.020 A ENDBRANCH 4 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 3.145 0.920 0.033 0.00 0.00 +0.335 C ATOM 15 O LIG 1 3.753 -0.112 -0.217 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.819 1.002 0.358 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 1.115 -0.243 0.400 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.035 C BRANCH 18 19 ATOM 19 C LIG 1 4.390 2.158 2.520 0.00 0.00 +0.049 C BRANCH 19 20 ATOM 20 C LIG 1 4.289 2.857 3.876 0.00 0.00 +0.221 C BRANCH 20 21 ATOM 21 N LIG 1 5.046 2.122 4.883 0.00 0.00 -0.086 N ATOM 22 H LIG 1 5.543 1.271 4.621 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 5.126 2.539 6.214 0.00 0.00 +0.535 C ATOM 24 N LIG 1 4.462 3.697 6.606 0.00 0.00 +0.135 N ATOM 25 H LIG 1 3.921 4.245 5.941 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 4.500 4.027 7.568 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 N LIG 1 5.854 1.823 7.158 0.00 0.00 +0.135 N ATOM 28 H LIG 1 5.915 2.119 8.128 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 6.348 0.971 6.900 0.00 0.00 +0.000 HD ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 11 ENDMDL MODEL 1936 REMARK Name = DCSD002159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.093 -8.208 1.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.598 -6.999 1.185 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.098 -5.824 0.888 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -0.604 -4.534 0.804 0.00 0.00 +0.201 A ATOM 5 O LIG 1 -1.808 -4.446 0.991 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 0.218 -3.356 0.486 0.00 0.00 +0.074 A ATOM 7 C LIG 1 1.587 -3.529 0.286 0.00 0.00 +0.151 A ATOM 8 O LIG 1 2.225 -4.742 0.370 0.00 0.00 -0.453 OA ATOM 9 C LIG 1 2.386 -2.424 -0.017 0.00 0.00 +0.080 A ATOM 10 C LIG 1 1.813 -1.156 -0.120 0.00 0.00 +0.199 A ATOM 11 C LIG 1 0.443 -0.989 0.081 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -0.360 -2.088 0.384 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.475 -5.853 0.666 0.00 0.00 +0.148 A ATOM 14 C LIG 1 2.161 -7.067 0.740 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.470 -8.242 1.036 0.00 0.00 +0.003 A ENDROOT BRANCH 10 16 ATOM 16 O LIG 1 2.593 -0.081 -0.416 0.00 0.00 -0.286 OA ATOM 17 H LIG 1 3.517 -0.356 -0.526 0.00 0.00 +0.000 HD ENDBRANCH 10 16 TORSDOF 1 ENDMDL MODEL 1937 REMARK Name = DCSD002160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.035 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.940 -0.499 0.626 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.897 -0.521 2.020 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.006 A ATOM 6 C LIG 1 0.745 -1.615 1.937 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.787 -1.593 0.543 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.322 -0.835 4.795 0.00 0.00 -0.006 A ATOM 9 C LIG 1 -0.020 -1.410 6.019 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -1.279 -1.177 6.572 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.197 -0.369 5.901 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.855 0.206 4.678 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.596 -0.027 4.124 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 2.389 -2.399 4.828 0.00 0.00 -0.006 A ATOM 15 C LIG 1 2.979 -2.321 6.089 0.00 0.00 -0.003 A ATOM 16 C LIG 1 3.537 -3.460 6.670 0.00 0.00 -0.000 A ATOM 17 C LIG 1 3.503 -4.678 5.990 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.912 -4.756 4.729 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.355 -3.617 4.147 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S LIG 1 2.876 0.378 4.852 0.00 0.00 -0.129 S BRANCH 20 21 ATOM 21 C LIG 1 1.901 1.633 4.025 0.00 0.00 +0.070 C BRANCH 21 22 ATOM 22 C LIG 1 2.674 2.935 3.871 0.00 0.00 +0.126 C BRANCH 22 23 ATOM 23 C LIG 1 1.940 4.106 3.206 0.00 0.00 +0.366 C ATOM 24 O LIG 1 0.802 3.810 2.741 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 2.550 5.211 3.186 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 1938 REMARK Name = DCSD002161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.649 -0.298 -2.706 0.00 0.00 +0.335 C ATOM 2 O LIG 1 -0.235 -1.147 -2.735 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.302 0.117 -1.584 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 0.898 -0.509 -0.361 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 3.211 1.107 2.871 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.002 1.704 2.510 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.251 1.179 1.460 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.707 0.056 0.769 0.00 0.00 +0.021 A ATOM 9 C LIG 1 2.915 -0.541 1.129 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.667 -0.016 2.180 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.132 0.432 -3.952 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 N LIG 1 0.525 -0.074 -5.157 0.00 0.00 -0.120 NA ATOM 13 H LIG 1 0.544 0.493 -5.988 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.280 -1.048 -5.208 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.950 1.944 -3.828 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 C LIG 1 -0.468 2.515 -3.683 0.00 0.00 +0.367 C ATOM 17 O LIG 1 -1.421 1.691 -3.736 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 -0.503 3.770 -3.526 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1939 REMARK Name = DCSD002162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 2.170 2.141 -4.388 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.921 1.361 -3.446 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.536 -0.009 -1.411 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 3.210 -1.486 -1.963 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.954 -2.221 -0.762 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 4.235 0.789 -3.470 0.00 0.00 +0.144 C BRANCH 9 10 ATOM 10 C LIG 1 4.707 1.806 -2.420 0.00 0.00 +0.367 C ATOM 11 O LIG 1 3.832 2.260 -1.633 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 5.944 2.069 -2.478 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1940 REMARK Name = DCSD002163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 2.170 2.141 -4.388 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.921 1.361 -3.446 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.536 -0.009 -1.411 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 3.210 -1.486 -1.963 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.954 -2.221 -0.762 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 4.235 0.789 -3.470 0.00 0.00 +0.144 C BRANCH 9 10 ATOM 10 C LIG 1 4.707 1.806 -2.420 0.00 0.00 +0.367 C ATOM 11 O LIG 1 3.832 2.260 -1.633 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 5.944 2.069 -2.478 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1941 REMARK Name = DCSD002164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.649 -0.298 -2.706 0.00 0.00 +0.335 C ATOM 2 O LIG 1 -0.235 -1.147 -2.735 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.302 0.117 -1.584 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 0.898 -0.509 -0.361 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 3.211 1.107 2.871 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.002 1.704 2.510 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.251 1.179 1.460 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.707 0.056 0.769 0.00 0.00 +0.021 A ATOM 9 C LIG 1 2.915 -0.541 1.129 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.667 -0.016 2.180 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.132 0.432 -3.952 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 N LIG 1 0.525 -0.074 -5.157 0.00 0.00 -0.120 NA ATOM 13 H LIG 1 0.544 0.493 -5.988 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.280 -1.048 -5.208 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.950 1.944 -3.828 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 C LIG 1 -0.468 2.515 -3.683 0.00 0.00 +0.367 C ATOM 17 O LIG 1 -1.421 1.691 -3.736 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 -0.503 3.770 -3.526 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1942 REMARK Name = DCSD002165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.767 0.323 -3.467 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.008 -0.136 -4.037 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 4.197 0.047 -5.008 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.743 -0.444 -3.423 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.088 -1.324 -1.727 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.302 0.117 -1.584 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 0.898 -0.509 -0.361 0.00 0.00 +0.136 C ATOM 9 C LIG 1 0.602 -1.981 -0.644 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.359 0.207 0.128 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.029 -0.365 0.656 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 1.625 0.239 -4.478 0.00 0.00 +0.144 C BRANCH 12 13 ATOM 13 C LIG 1 1.194 -1.138 -5.004 0.00 0.00 +0.367 C ATOM 14 O LIG 1 1.861 -2.132 -4.609 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 0.201 -1.101 -5.788 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1943 REMARK Name = DCSD002166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.222 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.136 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.463 4.883 -6.406 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -3.251 5.572 -6.432 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -3.238 6.964 -6.353 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -4.438 7.668 -6.248 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.650 6.979 -6.221 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.663 5.587 -6.300 0.00 0.00 -0.001 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.301 C BRANCH 15 16 ATOM 16 C LIG 1 -2.046 2.051 -3.358 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -1.045 2.175 -4.049 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.597 3.019 -2.566 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.916 4.278 -2.568 0.00 0.00 +0.244 C BRANCH 19 23 ATOM 20 C LIG 1 -3.980 6.990 0.038 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.960 6.181 0.539 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -2.289 5.300 -0.309 0.00 0.00 -0.140 A ATOM 23 C LIG 1 -2.638 5.227 -1.657 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -3.658 6.036 -2.158 0.00 0.00 -0.140 A ATOM 25 C LIG 1 -4.329 6.918 -1.311 0.00 0.00 -0.043 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 10 ENDMDL MODEL 1944 REMARK Name = DCSD002167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.726 2.999 -0.228 0.00 0.00 +0.319 C ATOM 2 O LIG 1 5.551 2.109 -0.068 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 5.019 4.483 -0.159 0.00 0.00 +0.140 C BRANCH 3 4 ATOM 4 CA LIG 1 6.210 4.813 0.743 0.00 0.00 +0.205 C BRANCH 4 5 ATOM 5 C LIG 1 6.037 4.417 2.222 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 6.917 3.617 2.654 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 5.057 4.929 2.830 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N LIG 1 6.510 6.226 0.647 0.00 0.00 -0.120 NA ATOM 9 H1 LIG 1 7.036 6.658 1.384 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 6.369 6.690 -0.231 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 O LIG 1 3.401 2.814 -0.517 0.00 0.00 -0.452 OA BRANCH 11 12 ATOM 12 C LIG 1 2.975 1.461 -0.634 0.00 0.00 +0.169 C ATOM 13 C LIG 1 1.834 1.368 -1.646 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.277 -0.049 -1.736 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.860 -0.576 -0.365 0.00 0.00 +0.000 C ATOM 16 C LIG 1 1.998 -0.482 0.648 0.00 0.00 +0.004 C ATOM 17 C LIG 1 2.555 0.935 0.737 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 1945 REMARK Name = DCSD002168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 -2.405 3.183 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.561 -1.929 1.751 0.00 0.00 +0.319 C ATOM 3 O LIG 1 -1.330 -2.211 0.843 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 0.558 -1.152 1.641 0.00 0.00 -0.456 OA BRANCH 4 5 ATOM 5 C LIG 1 0.824 -0.639 0.331 0.00 0.00 +0.136 C ATOM 6 C LIG 1 1.020 -1.816 -0.622 0.00 0.00 +0.044 C ATOM 7 C LIG 1 2.097 0.201 0.416 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.360 0.223 -0.103 0.00 0.00 +0.044 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 -2.132 -2.707 3.584 0.00 0.00 +0.205 C BRANCH 9 10 ATOM 10 C LIG 1 -3.089 -1.500 3.527 0.00 0.00 +0.382 C ATOM 11 OXT LIG 1 -4.082 -1.658 2.759 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -2.786 -0.508 4.245 0.00 0.00 -0.244 OA ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 N LIG 1 -2.153 -3.286 4.910 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 -3.006 -3.251 5.438 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 -1.394 -3.879 5.190 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1946 REMARK Name = DCSD002169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -3.258 2.905 -7.278 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.469 4.907 -6.364 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.772 2.907 -7.146 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.140 C BRANCH 12 13 ATOM 13 C LIG 1 -2.174 2.087 -2.891 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -2.717 3.090 -2.449 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.842 1.957 -3.171 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.042 3.115 -2.911 0.00 0.00 +0.136 C ATOM 17 C LIG 1 -0.554 4.265 -3.776 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.400 2.768 -3.276 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.152 3.459 -1.426 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1947 REMARK Name = DCSD002170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 -2.405 3.183 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.561 -1.929 1.751 0.00 0.00 +0.319 C ATOM 3 O LIG 1 -1.330 -2.211 0.843 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 0.558 -1.152 1.641 0.00 0.00 -0.456 OA BRANCH 4 5 ATOM 5 C LIG 1 0.824 -0.639 0.331 0.00 0.00 +0.136 C ATOM 6 C LIG 1 1.020 -1.816 -0.622 0.00 0.00 +0.044 C ATOM 7 C LIG 1 2.097 0.201 0.416 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.360 0.223 -0.103 0.00 0.00 +0.044 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 -2.132 -2.707 3.584 0.00 0.00 +0.205 C BRANCH 9 10 ATOM 10 C LIG 1 -3.089 -1.500 3.527 0.00 0.00 +0.382 C ATOM 11 OXT LIG 1 -4.082 -1.658 2.759 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -2.786 -0.508 4.245 0.00 0.00 -0.244 OA ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 N LIG 1 -2.153 -3.286 4.910 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 -3.006 -3.251 5.438 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 -1.394 -3.879 5.190 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1948 REMARK Name = DCSD002171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.837 2.225 1.897 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.639 2.795 3.208 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 3.388 3.315 3.630 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.707 2.841 3.583 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.827 1.127 1.583 0.00 0.00 +0.336 C ATOM 6 O LIG 1 1.019 0.713 2.408 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.945 0.674 0.303 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 1.038 -0.367 -0.074 0.00 0.00 +0.209 C ATOM 9 C LIG 1 1.300 -0.752 -1.514 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 4.278 1.751 1.692 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 S LIG 1 4.739 0.346 2.759 0.00 0.00 -0.080 S ATOM 12 H LIG 1 5.994 0.238 2.305 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1949 REMARK Name = DCSD002172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.837 2.225 1.897 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.674 2.542 0.766 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 4.173 3.415 0.759 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.904 1.814 0.112 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.827 1.127 1.583 0.00 0.00 +0.336 C ATOM 6 O LIG 1 1.685 0.659 0.458 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.120 0.751 2.686 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.142 -0.273 2.477 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 2.162 3.472 2.476 0.00 0.00 +0.099 C BRANCH 9 10 ATOM 10 S LIG 1 0.950 4.232 1.345 0.00 0.00 -0.080 S ATOM 11 H LIG 1 0.605 5.229 2.170 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1950 REMARK Name = DCSD002173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.931 -4.040 3.645 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 S UNK 1 1.826 -2.537 4.108 0.00 0.00 -0.115 S BRANCH 2 3 ATOM 3 C UNK 1 0.524 -1.318 3.802 0.00 0.00 +0.173 C BRANCH 3 6 ATOM 4 C UNK 1 0.142 1.124 3.990 0.00 0.00 +0.243 C ATOM 5 O UNK 1 -1.018 1.107 3.587 0.00 0.00 -0.273 OA ATOM 6 N UNK 1 0.964 0.019 4.129 0.00 0.00 -0.193 N ATOM 7 H UNK 1 1.910 0.152 4.474 0.00 0.00 +0.000 HD ATOM 8 C UNK 1 0.830 2.399 4.396 0.00 0.00 +0.097 C ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C UNK 1 -0.045 -4.528 4.720 0.00 0.00 +0.205 C BRANCH 9 10 ATOM 10 N UNK 1 -0.908 -5.572 4.207 0.00 0.00 -0.120 NA ATOM 11 H UNK 1 -1.391 -6.161 4.859 0.00 0.00 +0.000 HD ATOM 12 H UNK 1 -1.161 -5.553 3.237 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C UNK 1 0.579 -4.893 6.082 0.00 0.00 +0.383 C ATOM 14 O UNK 1 0.199 -4.196 7.065 0.00 0.00 -0.244 OA ATOM 15 O UNK 1 1.381 -5.871 6.066 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1951 REMARK Name = DCSD002174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.162 3.472 2.476 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 1.023 4.288 1.309 0.00 0.00 -0.133 S BRANCH 2 3 ATOM 3 C LIG 1 0.545 5.683 2.354 0.00 0.00 +0.084 C BRANCH 3 7 ATOM 4 C LIG 1 -2.243 8.294 0.394 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -2.688 7.406 1.372 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.782 6.557 2.009 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -0.431 6.598 1.667 0.00 0.00 -0.011 A ATOM 8 C LIG 1 0.015 7.486 0.688 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -0.891 8.334 0.051 0.00 0.00 -0.000 A ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 2.837 2.225 1.897 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 N LIG 1 3.735 2.551 0.816 0.00 0.00 -0.120 NA ATOM 12 H LIG 1 4.253 3.412 0.857 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.980 1.835 0.154 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.820 1.159 1.506 0.00 0.00 +0.336 C ATOM 15 O LIG 1 1.722 0.723 0.363 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.052 0.771 2.563 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 0.063 -0.225 2.281 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1952 REMARK Name = DCSD002175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.034 -1.436 -1.599 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 0.991 -1.191 -5.432 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.078 -0.064 -4.615 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.734 -0.143 -3.386 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.301 -1.348 -2.974 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.214 -2.475 -3.792 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.559 -2.397 -5.021 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.779 -2.791 -0.870 0.00 0.00 -0.006 A ATOM 9 C LIG 1 3.752 -3.320 -0.022 0.00 0.00 -0.003 A ATOM 10 C LIG 1 3.525 -4.532 0.630 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.324 -5.215 0.434 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.351 -4.686 -0.414 0.00 0.00 -0.000 A ATOM 13 C LIG 1 1.579 -3.474 -1.066 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 4.555 -1.102 -1.716 0.00 0.00 -0.006 A ATOM 15 C LIG 1 5.226 -0.525 -0.638 0.00 0.00 -0.003 A ATOM 16 C LIG 1 6.585 -0.226 -0.742 0.00 0.00 -0.000 A ATOM 17 C LIG 1 7.272 -0.505 -1.923 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.601 -1.082 -3.001 0.00 0.00 -0.000 A ATOM 19 C LIG 1 5.242 -1.381 -2.897 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S LIG 1 2.322 -0.148 -0.551 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C LIG 1 0.597 -0.727 -0.564 0.00 0.00 +0.087 C BRANCH 21 22 ATOM 22 C LIG 1 -0.380 0.384 -0.178 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 -1.810 -0.137 -0.224 0.00 0.00 +0.279 C ATOM 24 O LIG 1 -2.369 -0.684 0.724 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -2.398 0.021 -1.461 0.00 0.00 -0.086 N ATOM 26 H LIG 1 -3.351 -0.284 -1.629 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -1.870 0.450 -2.215 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 N LIG 1 -0.158 0.877 1.157 0.00 0.00 -0.122 NA ATOM 29 H LIG 1 0.787 0.986 1.487 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 -0.925 1.293 1.658 0.00 0.00 +0.000 HD ENDBRANCH 22 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1953 REMARK Name = DCSD002176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 SG CYS A 1 -0.557 -2.794 -2.254 0.00 0.00 -0.080 S ENDROOT BRANCH 1 2 ATOM 2 CB CYS A 1 -0.619 -1.677 -0.815 0.00 0.00 +0.102 C BRANCH 2 3 ATOM 3 CA CYS A 1 -2.042 -1.308 -0.385 0.00 0.00 +0.213 C BRANCH 3 6 ATOM 4 C UNK A 0 -2.505 0.943 -1.344 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -1.829 1.584 -0.546 0.00 0.00 -0.225 OA ATOM 6 N CYS A 1 -2.665 -0.427 -1.345 0.00 0.00 -0.158 N ATOM 7 H CYS A 1 -3.254 -0.839 -2.062 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 O UNK A 0 -3.218 1.491 -2.373 0.00 0.00 -0.428 OA BRANCH 8 9 ATOM 9 C UNK A 0 -3.145 2.916 -2.494 0.00 0.00 +0.237 C BRANCH 9 13 ATOM 10 C UNK A 0 -5.527 4.161 -5.838 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -6.099 4.069 -4.569 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -5.324 3.665 -3.482 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -3.978 3.351 -3.664 0.00 0.00 +0.021 A ATOM 14 C UNK A 0 -3.405 3.442 -4.932 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 -4.180 3.847 -6.019 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 3 6 BRANCH 3 16 ATOM 16 C CYS A 1 -2.953 -2.488 0.014 0.00 0.00 +0.385 C ATOM 17 OXT CYS A 1 -4.192 -2.305 -0.151 0.00 0.00 -0.244 OA ATOM 18 O CYS A 1 -2.352 -3.518 0.434 0.00 0.00 -0.244 OA ENDBRANCH 3 16 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 SG CYS A 1 1.468 -3.031 -2.496 0.00 0.00 -0.080 S BRANCH 19 20 ATOM 20 CB CYS A 1 1.798 -4.473 -1.454 0.00 0.00 +0.102 C BRANCH 20 21 ATOM 21 CA CYS A 1 1.448 -5.805 -2.123 0.00 0.00 +0.213 C BRANCH 21 22 ATOM 22 N CYS A 1 0.014 -5.969 -2.240 0.00 0.00 -0.158 N ATOM 23 H CYS A 1 -0.430 -5.699 -3.111 0.00 0.00 +0.000 HD ATOM 24 C UNK A 0 -0.780 -6.473 -1.234 0.00 0.00 +0.422 C ATOM 25 O UNK A 0 -0.393 -6.841 -0.130 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O UNK A 0 -2.081 -6.503 -1.649 0.00 0.00 -0.428 OA BRANCH 26 27 ATOM 27 C UNK A 0 -3.028 -7.007 -0.700 0.00 0.00 +0.237 C BRANCH 27 28 ATOM 28 C UNK A 0 -4.399 -6.972 -1.310 0.00 0.00 +0.021 A ATOM 29 C UNK A 0 -4.872 -8.074 -2.023 0.00 0.00 -0.001 A ATOM 30 C UNK A 0 -6.146 -8.042 -2.591 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 -6.946 -6.909 -2.445 0.00 0.00 +0.000 A ATOM 32 C UNK A 0 -6.473 -5.808 -1.731 0.00 0.00 -0.000 A ATOM 33 C UNK A 0 -5.199 -5.839 -1.164 0.00 0.00 -0.001 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 C CYS A 1 2.188 -6.114 -3.441 0.00 0.00 +0.385 C ATOM 35 OXT CYS A 1 1.578 -6.868 -4.251 0.00 0.00 -0.244 OA ATOM 36 O CYS A 1 3.313 -5.551 -3.575 0.00 0.00 -0.244 OA ENDBRANCH 21 34 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 15 ENDMDL MODEL 1954 REMARK Name = DCSD002177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB GLN A 1 1.799 -0.260 1.188 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 CG GLN A 1 1.058 -0.241 -0.152 0.00 0.00 +0.091 C BRANCH 2 3 ATOM 3 CD GLN A 1 1.648 0.764 -1.122 0.00 0.00 +0.261 C ATOM 4 OE1 GLN A 1 2.608 1.485 -0.864 0.00 0.00 -0.272 OA ATOM 5 NE2 GLN A 1 0.981 0.781 -2.328 0.00 0.00 -0.088 N ATOM 6 HE21 GLN A 1 1.249 1.398 -3.088 0.00 0.00 +0.000 HD ATOM 7 HE22 GLN A 1 0.194 0.154 -2.461 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.195 C BRANCH 8 9 ATOM 9 N GLN A 1 1.938 -1.277 3.419 0.00 0.00 -0.121 NA ATOM 10 H1 GLN A 1 2.241 -0.389 3.775 0.00 0.00 +0.000 HD ATOM 11 H2 GLN A 1 1.919 -2.090 4.008 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C GLN A 1 1.302 -2.747 1.572 0.00 0.00 +0.382 C ATOM 13 OXT GLN A 1 0.198 -3.348 1.457 0.00 0.00 -0.244 OA ATOM 14 O GLN A 1 2.465 -3.145 1.271 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1955 REMARK Name = DCSD002178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.340 -0.898 2.146 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.372 0.070 2.426 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -5.189 -0.222 2.934 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -4.172 1.047 2.294 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.421 -0.452 1.016 0.00 0.00 +0.334 C ATOM 6 O LIG 1 -2.618 0.569 0.365 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.383 -1.315 0.829 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.470 -0.971 -0.219 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -1.238 -0.931 -1.539 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.611 -2.049 -0.259 0.00 0.00 +0.044 C ATOM 11 C LIG 1 0.141 0.392 0.098 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -3.928 -2.287 1.873 0.00 0.00 +0.040 C BRANCH 12 13 ATOM 13 C LIG 1 -4.722 -2.377 0.565 0.00 0.00 +0.091 C BRANCH 13 14 ATOM 14 C LIG 1 -5.247 -3.777 0.307 0.00 0.00 +0.261 C ATOM 15 O LIG 1 -5.058 -4.729 1.058 0.00 0.00 -0.272 OA ATOM 16 N LIG 1 -5.961 -3.859 -0.869 0.00 0.00 -0.088 N ATOM 17 H LIG 1 -6.372 -4.737 -1.169 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -6.078 -3.030 -1.442 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 1956 REMARK Name = DCSD002179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 0.417 -4.459 -1.002 0.00 0.00 -0.121 NA ATOM 3 H1 GLU A 1 -0.526 -4.587 -0.682 0.00 0.00 +0.000 HD ATOM 4 H2 GLU A 1 0.966 -5.239 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C GLU A 1 2.421 -3.090 -1.297 0.00 0.00 +0.382 C ATOM 6 OXT GLU A 1 2.929 -2.822 -2.425 0.00 0.00 -0.244 OA ATOM 7 O GLU A 1 2.997 -3.339 -0.202 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG GLU A 1 0.588 -0.650 -0.660 0.00 0.00 +0.116 C BRANCH 9 10 ATOM 10 CD GLU A 1 -0.052 0.418 0.232 0.00 0.00 +0.365 C ATOM 11 OE2 GLU A 1 -0.682 -0.043 1.227 0.00 0.00 -0.246 OA ATOM 12 OE1 GLU A 1 0.131 1.618 -0.114 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1957 REMARK Name = DCSD002180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.653 2.114 -4.254 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.848 0.780 -3.142 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.395 0.622 -1.088 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.427 2.632 0.029 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.886 1.992 1.190 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 10 11 ATOM 11 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 12 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1958 REMARK Name = DCSD002181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.175 4.013 -2.036 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.766 4.599 -2.602 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.430 4.414 -1.491 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.334 C ATOM 6 O LIG 1 1.287 2.378 -0.011 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.562 0.484 -1.286 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 1.035 -0.309 -0.218 0.00 0.00 +0.136 C ATOM 9 C LIG 1 1.936 -0.138 1.005 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.032 -1.763 -0.683 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -0.387 0.163 0.083 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.616 2.100 -2.594 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 C LIG 1 4.648 2.305 -1.482 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 6.077 1.877 -1.836 0.00 0.00 +0.365 C ATOM 15 O LIG 1 6.210 1.457 -3.022 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 6.943 1.988 -0.926 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 1959 REMARK Name = DCSD002182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.857 -4.504 -5.286 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.936 -3.944 -5.624 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.681 -5.549 -4.594 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.143 -4.703 -6.680 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -0.392 -5.308 -7.276 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 1.120 -4.543 -6.848 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 9 10 ATOM 10 C LIG 1 0.626 -1.935 -2.575 0.00 0.00 +0.317 C ATOM 11 O LIG 1 1.765 -2.345 -2.404 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.015 -1.006 -1.806 0.00 0.00 -0.444 OA ATOM 13 C LIG 1 0.743 -0.486 -0.709 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1960 REMARK Name = DCSD002183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.390 -3.339 -4.654 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 CA LIG 1 -0.486 -3.691 -5.861 0.00 0.00 +0.195 C BRANCH 2 3 ATOM 3 C LIG 1 -1.799 -4.395 -5.471 0.00 0.00 +0.382 C ATOM 4 OXT LIG 1 -2.869 -3.816 -5.805 0.00 0.00 -0.244 OA ATOM 5 O LIG 1 -1.641 -5.484 -4.846 0.00 0.00 -0.244 OA ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 N LIG 1 0.245 -4.498 -6.812 0.00 0.00 -0.121 NA ATOM 7 H1 LIG 1 -0.269 -5.063 -7.464 0.00 0.00 +0.000 HD ATOM 8 H2 LIG 1 1.226 -4.327 -6.939 0.00 0.00 +0.000 HD ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 9 10 ATOM 10 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 11 O LIG 1 1.724 -2.428 -2.341 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.079 -1.133 -1.711 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 0.643 -0.686 -0.559 0.00 0.00 +0.136 C ATOM 14 C LIG 1 0.981 -1.900 0.305 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.261 0.281 0.204 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.914 0.022 -1.026 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1961 REMARK Name = DCSD002184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.715 4.653 -1.134 0.00 0.00 +0.112 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 4.375 3.203 -1.393 0.00 0.00 +0.317 C ATOM 3 O LIG 1 4.895 2.497 -2.245 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 3.401 2.814 -0.517 0.00 0.00 -0.452 OA BRANCH 4 5 ATOM 5 C LIG 1 2.975 1.461 -0.634 0.00 0.00 +0.169 C ATOM 6 C LIG 1 1.834 1.368 -1.646 0.00 0.00 +0.044 C ATOM 7 C LIG 1 1.277 -0.049 -1.736 0.00 0.00 +0.004 C ATOM 8 C LIG 1 0.860 -0.576 -0.365 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.998 -0.482 0.648 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.555 0.935 0.737 0.00 0.00 +0.044 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 5.823 5.155 -2.065 0.00 0.00 +0.042 C BRANCH 11 12 ATOM 12 CA LIG 1 6.208 6.614 -1.790 0.00 0.00 +0.195 C BRANCH 12 13 ATOM 13 C LIG 1 5.040 7.596 -1.997 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 4.694 8.277 -0.992 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.557 7.593 -3.166 0.00 0.00 -0.244 OA ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 N LIG 1 7.338 7.011 -2.599 0.00 0.00 -0.121 NA ATOM 17 H1 LIG 1 7.489 7.989 -2.772 0.00 0.00 +0.000 HD ATOM 18 H2 LIG 1 8.052 6.335 -2.798 0.00 0.00 +0.000 HD ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1962 REMARK Name = DCSD002186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 12 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.444 OA ATOM 14 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1963 REMARK Name = DCSD002187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 2 3 ATOM 3 C LIG 1 1.123 -1.275 -2.801 0.00 0.00 +0.317 C ATOM 4 O LIG 1 0.326 -2.154 -3.098 0.00 0.00 -0.250 OA BRANCH 3 5 ATOM 5 O LIG 1 1.053 -0.469 -1.700 0.00 0.00 -0.456 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.066 -0.700 -0.837 0.00 0.00 +0.136 C ATOM 7 C LIG 1 -1.349 -0.460 -1.631 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.039 0.284 0.326 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.000 -2.140 -0.330 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.709 -1.423 -5.728 0.00 0.00 +0.191 C BRANCH 10 11 ATOM 11 N LIG 1 3.573 -0.112 -6.309 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.397 0.370 -6.625 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.658 0.213 -6.573 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 5.027 -1.587 -4.985 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.816 -0.661 -4.824 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 5.211 -2.861 -4.539 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 6.431 -3.102 -3.830 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 1964 REMARK Name = DCSD002188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 0.417 -4.459 -1.002 0.00 0.00 -0.121 NA ATOM 3 H1 GLU A 1 -0.526 -4.587 -0.682 0.00 0.00 +0.000 HD ATOM 4 H2 GLU A 1 0.966 -5.239 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C GLU A 1 2.421 -3.090 -1.297 0.00 0.00 +0.382 C ATOM 6 OXT GLU A 1 2.929 -2.822 -2.425 0.00 0.00 -0.244 OA ATOM 7 O GLU A 1 2.997 -3.339 -0.202 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG GLU A 1 0.588 -0.650 -0.660 0.00 0.00 +0.116 C BRANCH 9 10 ATOM 10 CD GLU A 1 -0.052 0.418 0.232 0.00 0.00 +0.365 C ATOM 11 OE2 GLU A 1 -0.682 -0.043 1.227 0.00 0.00 -0.246 OA ATOM 12 OE1 GLU A 1 0.131 1.618 -0.114 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1965 REMARK Name = DCSD002189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.390 -3.339 -4.654 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 CA LIG 1 -0.486 -3.691 -5.861 0.00 0.00 +0.195 C BRANCH 2 3 ATOM 3 C LIG 1 -1.799 -4.395 -5.471 0.00 0.00 +0.382 C ATOM 4 OXT LIG 1 -2.869 -3.816 -5.805 0.00 0.00 -0.244 OA ATOM 5 O LIG 1 -1.641 -5.484 -4.846 0.00 0.00 -0.244 OA ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 N LIG 1 0.245 -4.498 -6.812 0.00 0.00 -0.121 NA ATOM 7 H1 LIG 1 -0.269 -5.063 -7.464 0.00 0.00 +0.000 HD ATOM 8 H2 LIG 1 1.226 -4.327 -6.939 0.00 0.00 +0.000 HD ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 9 10 ATOM 10 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 11 O LIG 1 1.724 -2.428 -2.341 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.079 -1.133 -1.711 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 0.643 -0.686 -0.559 0.00 0.00 +0.136 C ATOM 14 C LIG 1 0.981 -1.900 0.305 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.261 0.281 0.204 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.914 0.022 -1.026 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1966 REMARK Name = DCSD002190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.382 0.057 4.751 0.00 0.00 -0.202 NA ATOM 9 H LIG 1 1.906 0.909 4.438 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 2.338 0.011 6.212 0.00 0.00 +0.203 C BRANCH 10 11 ATOM 11 C LIG 1 3.057 1.262 6.690 0.00 0.00 +0.382 C ATOM 12 O LIG 1 4.064 1.055 7.425 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 2.552 2.353 6.303 0.00 0.00 -0.244 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1967 REMARK Name = DCSD002191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.490 -0.060 0.975 0.00 0.00 +0.263 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.905 4.205 0.765 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.016 3.553 -0.054 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.151 2.166 0.014 0.00 0.00 +0.135 A ATOM 5 C LIG 1 -0.636 1.432 0.902 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -1.557 2.084 1.722 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -1.691 3.471 1.653 0.00 0.00 +0.021 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 0.746 -1.713 2.131 0.00 0.00 +0.337 C ATOM 10 O LIG 1 0.188 -2.624 1.529 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 C LIG 1 1.805 -1.970 3.177 0.00 0.00 +0.219 C BRANCH 11 12 ATOM 12 N LIG 1 2.068 -3.365 3.384 0.00 0.00 -0.119 NA ATOM 13 H LIG 1 2.959 -3.650 3.762 0.00 0.00 -0.140 HD ATOM 14 H LIG 1 1.304 -4.024 3.346 0.00 0.00 -0.043 HD ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1968 REMARK Name = DCSD002192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.490 -0.060 0.975 0.00 0.00 +0.235 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.905 4.205 0.765 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.016 3.553 -0.054 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.151 2.166 0.014 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -0.636 1.432 0.902 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -1.557 2.084 1.722 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -1.691 3.471 1.653 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 0.746 -1.713 2.131 0.00 0.00 +0.337 C ATOM 10 O LIG 1 0.188 -2.624 1.529 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 C LIG 1 1.805 -1.970 3.177 0.00 0.00 +0.218 C BRANCH 11 12 ATOM 12 N LIG 1 2.068 -3.365 3.384 0.00 0.00 -0.119 NA ATOM 13 H LIG 1 2.959 -3.650 3.762 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.304 -4.024 3.346 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1969 REMARK Name = DCSD002193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.108 -1.365 3.442 0.00 0.00 +0.336 C ATOM 2 O LIG 1 -1.462 -2.135 2.556 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.136 C ATOM 5 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 7 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.762 -1.351 4.804 0.00 0.00 +0.218 C BRANCH 8 9 ATOM 9 N LIG 1 -2.822 -2.308 4.931 0.00 0.00 -0.119 NA ATOM 10 H LIG 1 -3.081 -2.641 5.849 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -3.428 -2.485 4.143 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1970 REMARK Name = DCSD002194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 1 -2.059 -0.078 1.887 0.00 0.00 +0.200 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 1 -3.182 0.316 2.710 0.00 0.00 -0.120 NA ATOM 3 H1 HIS A 1 -3.996 -0.269 2.728 0.00 0.00 +0.000 HD ATOM 4 H2 HIS A 1 -3.049 1.041 3.392 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C HIS A 1 -2.560 -0.822 0.636 0.00 0.00 +0.382 C ATOM 6 OXT HIS A 1 -2.211 -2.037 0.577 0.00 0.00 -0.244 OA ATOM 7 O HIS A 1 -3.257 -0.153 -0.176 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB HIS A 1 -1.169 1.126 1.558 0.00 0.00 +0.078 C BRANCH 8 11 ATOM 9 CE1 HIS A 1 1.515 0.576 -0.711 0.00 0.00 +0.199 C ATOM 10 ND1 HIS A 1 0.317 1.172 -0.415 0.00 0.00 -0.227 NA ATOM 11 CG HIS A 1 0.049 0.755 0.776 0.00 0.00 +0.082 C ATOM 12 CD2 HIS A 1 1.100 -0.157 1.313 0.00 0.00 +0.115 C ATOM 13 NE2 HIS A 1 2.049 -0.193 0.187 0.00 0.00 -0.221 NA ENDBRANCH 8 11 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1971 REMARK Name = DCSD002195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 0.840 2.651 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.559 0.733 3.936 0.00 0.00 +0.278 C ATOM 3 O LIG 1 -1.584 1.603 4.804 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 -2.243 -0.460 4.040 0.00 0.00 -0.086 N ATOM 5 H LIG 1 -2.825 -0.659 4.848 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 -2.164 -1.149 3.299 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 -0.771 2.215 2.223 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 -0.086 2.533 1.556 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.580 2.776 2.431 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.691 0.286 2.815 0.00 0.00 +0.027 C ATOM 11 C LIG 1 1.462 0.992 3.941 0.00 0.00 +0.002 C BRANCH 10 12 ATOM 12 C LIG 1 1.522 0.360 1.515 0.00 0.00 +0.002 C ATOM 13 C LIG 1 0.913 -0.408 0.350 0.00 0.00 +0.000 C ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1972 REMARK Name = DCSD002196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.317 0.595 4.121 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.566 -0.474 5.056 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.905 -1.356 4.710 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.595 -0.265 6.040 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.574 1.674 4.727 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.093 1.561 5.833 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -0.716 2.749 3.901 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -1.541 3.809 4.395 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -0.255 0.082 2.778 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -1.424 -0.892 2.983 0.00 0.00 +0.002 C BRANCH 9 11 ATOM 11 C LIG 1 0.864 -0.544 1.917 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.389 -1.015 0.549 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1973 REMARK Name = DCSD002197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.317 0.595 4.121 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.778 -0.478 4.968 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 1.221 -1.276 4.545 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.836 -0.326 5.960 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.684 1.490 4.845 0.00 0.00 +0.334 C ATOM 6 O LIG 1 -1.112 1.234 5.966 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.033 2.577 4.102 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.973 3.470 4.709 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -3.267 2.703 4.979 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.222 4.613 3.727 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.371 3.999 6.010 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -0.255 0.082 2.778 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -1.253 -1.067 2.977 0.00 0.00 +0.002 C BRANCH 12 14 ATOM 14 C LIG 1 0.888 -0.316 1.819 0.00 0.00 +0.002 C ATOM 15 C LIG 1 0.405 -0.771 0.449 0.00 0.00 +0.000 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1974 REMARK Name = DCSD002198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LEU A 1 0.183 -4.713 2.363 0.00 0.00 +0.382 C ATOM 3 OXT LEU A 1 0.311 -5.130 3.548 0.00 0.00 -0.244 OA ATOM 4 O LEU A 1 -0.637 -5.071 1.469 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LEU A 1 2.030 -4.078 0.892 0.00 0.00 -0.121 NA ATOM 6 H1 LEU A 1 2.486 -3.409 0.300 0.00 0.00 +0.000 HD ATOM 7 H2 LEU A 1 2.322 -5.037 0.913 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 10 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 11 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1975 REMARK Name = DCSD002199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.334 C ATOM 6 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.136 C ATOM 9 C LIG 1 5.162 -5.184 -2.499 0.00 0.00 +0.044 C ATOM 10 C LIG 1 3.756 -6.295 -4.258 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.126 -7.434 -2.050 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 12 13 ATOM 13 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1976 REMARK Name = DCSD002200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -0.870 -3.616 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.533 -0.417 -4.373 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.338 0.569 -4.419 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.155 -1.089 -4.668 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.807 0.148 -3.669 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -2.749 1.168 -4.349 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.863 -0.211 -2.887 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.973 0.693 -2.885 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -6.051 0.148 -1.973 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 11 12 ATOM 12 C LIG 1 -3.055 -3.583 -6.061 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 C LIG 1 -3.525 -3.586 -7.513 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 N LIG 1 -3.904 -4.894 -7.973 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 -4.547 -4.976 -8.745 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.377 -5.696 -7.665 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 1977 REMARK Name = DCSD002201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -2.108 -7.523 0.223 0.00 0.00 +0.421 C ATOM 3 O UNK 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N UNK 1 -3.396 -7.823 0.616 0.00 0.00 -0.169 N ATOM 5 H UNK 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK 1 -4.225 -8.808 -0.040 0.00 0.00 +0.119 C BRANCH 6 7 ATOM 7 C UNK 1 -4.065 -10.202 0.559 0.00 0.00 +0.024 C BRANCH 7 8 ATOM 8 C UNK 1 -4.462 -10.254 2.038 0.00 0.00 +0.004 C BRANCH 8 9 ATOM 9 C UNK 1 -4.347 -11.679 2.593 0.00 0.00 +0.031 C BRANCH 9 10 ATOM 10 C UNK 1 -4.679 -11.760 4.088 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N UNK 1 -4.611 -13.124 4.560 0.00 0.00 -0.121 NA ATOM 12 H UNK 1 -4.479 -13.290 5.541 0.00 0.00 +0.000 HD ATOM 13 H UNK 1 -4.896 -13.864 3.944 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C UNK 1 -3.785 -10.856 4.956 0.00 0.00 +0.382 C ATOM 15 O UNK 1 -4.371 -9.967 5.634 0.00 0.00 -0.244 OA ATOM 16 O UNK 1 -2.548 -11.114 4.877 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C UNK 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 19 C UNK 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 20 C UNK 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C UNK 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 22 C UNK 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 23 C UNK 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 24 C UNK 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 25 C UNK 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 26 C UNK 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C UNK 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 28 C UNK 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 29 C UNK 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 30 C UNK 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1978 REMARK Name = DCSD002202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.671 -0.870 -3.617 0.00 0.00 +0.190 C BRANCH 2 3 ATOM 3 N LIG 1 -1.720 -0.791 -2.179 0.00 0.00 -0.121 NA ATOM 4 H LIG 1 -1.109 -0.147 -1.705 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -2.489 -1.220 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 -0.262 -0.606 -4.134 0.00 0.00 +0.335 C ATOM 7 O LIG 1 0.743 -0.954 -3.523 0.00 0.00 -0.248 OA BRANCH 6 8 ATOM 8 O LIG 1 -0.263 0.044 -5.332 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 1.026 0.327 -5.888 0.00 0.00 +0.235 C BRANCH 9 13 ATOM 10 C LIG 1 0.519 2.369 -9.627 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.618 3.098 -8.442 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.782 2.434 -7.226 0.00 0.00 -0.001 A ATOM 13 C LIG 1 0.849 1.041 -7.196 0.00 0.00 +0.021 A ATOM 14 C LIG 1 0.750 0.312 -8.381 0.00 0.00 -0.001 A ATOM 15 C LIG 1 0.585 0.976 -9.597 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 16 17 ATOM 17 C LIG 1 -3.058 -3.582 -6.060 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 -3.528 -3.586 -7.512 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 -2.520 -3.125 -8.426 0.00 0.00 -0.169 N ATOM 20 H LIG 1 -2.483 -2.129 -8.636 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -1.597 -3.952 -9.040 0.00 0.00 +0.421 C ATOM 22 O LIG 1 -1.517 -5.167 -8.887 0.00 0.00 -0.225 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.777 -3.217 -9.848 0.00 0.00 -0.428 OA BRANCH 23 24 ATOM 24 C LIG 1 0.233 -3.952 -10.549 0.00 0.00 +0.237 C BRANCH 24 25 ATOM 25 C LIG 1 1.039 -3.003 -11.385 0.00 0.00 +0.021 A ATOM 26 C LIG 1 2.175 -2.396 -10.850 0.00 0.00 -0.001 A ATOM 27 C LIG 1 2.925 -1.513 -11.627 0.00 0.00 -0.000 A ATOM 28 C LIG 1 2.539 -1.237 -12.939 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.403 -1.844 -13.474 0.00 0.00 -0.000 A ATOM 30 C LIG 1 0.653 -2.727 -12.697 0.00 0.00 -0.001 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 13 ENDMDL MODEL 1979 REMARK Name = DCSD002203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C MET A 1 -0.983 2.400 -2.362 0.00 0.00 +0.382 C ATOM 3 OXT MET A 1 -2.059 2.353 -3.028 0.00 0.00 -0.244 OA ATOM 4 O MET A 1 -0.261 3.396 -2.083 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N MET A 1 0.755 0.683 -2.457 0.00 0.00 -0.121 NA ATOM 6 H1 MET A 1 1.332 -0.013 -2.021 0.00 0.00 +0.000 HD ATOM 7 H2 MET A 1 0.931 0.983 -3.399 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG MET A 1 -1.750 1.215 0.371 0.00 0.00 +0.060 C BRANCH 9 10 ATOM 10 SD MET A 1 -1.583 1.134 2.179 0.00 0.00 -0.139 S ATOM 11 CE MET A 1 -0.969 2.810 2.459 0.00 0.00 +0.069 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1980 REMARK Name = DCSD002204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.122 1.817 0.251 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.481 2.329 0.710 0.00 0.00 +0.278 C ATOM 3 O LIG 1 2.721 2.690 1.860 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 3.428 2.312 -0.292 0.00 0.00 -0.086 N ATOM 5 H LIG 1 4.383 2.623 -0.144 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 3.160 1.978 -1.212 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 0.095 2.546 0.949 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 0.260 3.507 1.199 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.834 2.160 0.994 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.971 0.299 0.417 0.00 0.00 +0.040 C BRANCH 10 11 ATOM 11 C LIG 1 1.065 -0.174 1.870 0.00 0.00 +0.060 C BRANCH 11 12 ATOM 12 S LIG 1 0.867 -1.978 1.967 0.00 0.00 -0.139 S ATOM 13 C LIG 1 2.532 -2.451 1.449 0.00 0.00 +0.069 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1981 REMARK Name = DCSD002205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C MET A 1 -0.983 2.400 -2.362 0.00 0.00 +0.382 C ATOM 3 OXT MET A 1 -2.059 2.353 -3.028 0.00 0.00 -0.244 OA ATOM 4 O MET A 1 -0.261 3.396 -2.083 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N MET A 1 0.755 0.683 -2.457 0.00 0.00 -0.121 NA ATOM 6 H1 MET A 1 1.332 -0.013 -2.021 0.00 0.00 +0.000 HD ATOM 7 H2 MET A 1 0.931 0.983 -3.399 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG MET A 1 -1.750 1.215 0.371 0.00 0.00 +0.060 C BRANCH 9 10 ATOM 10 SD MET A 1 -1.583 1.134 2.179 0.00 0.00 -0.139 S ATOM 11 CE MET A 1 -0.969 2.810 2.459 0.00 0.00 +0.069 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1982 REMARK Name = DCSD002206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.748 2.315 0.042 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.022 3.092 -0.962 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.334 3.041 -1.906 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.138 3.473 -0.708 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.210 2.284 -0.371 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.685 2.863 -1.339 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.911 1.513 0.515 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 7.314 1.398 0.258 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.032 C BRANCH 9 10 ATOM 10 C LIG 1 4.080 4.388 1.515 0.00 0.00 +0.023 C BRANCH 10 11 ATOM 11 C LIG 1 3.853 4.968 2.911 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 4.278 6.362 2.956 0.00 0.00 -0.131 NA ATOM 13 H LIG 1 3.865 6.959 3.641 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.099 6.622 2.450 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1983 REMARK Name = DCSD002207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.283 0.440 -3.870 0.00 0.00 +0.421 C ATOM 2 O LIG 1 -0.898 1.309 -3.260 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 0.551 -0.503 -3.299 0.00 0.00 -0.169 N ATOM 4 H LIG 1 1.007 -1.175 -3.915 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -0.328 0.265 -5.225 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.160 1.180 -5.946 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -0.978 0.240 -10.128 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.944 -0.358 -9.320 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.004 -0.053 -7.960 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.096 0.852 -7.409 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.130 1.450 -8.217 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -0.070 1.145 -9.577 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 0.816 -0.594 -1.890 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 -0.171 -1.508 -1.170 0.00 0.00 +0.026 C BRANCH 14 15 ATOM 15 C LIG 1 -0.120 -2.952 -1.689 0.00 0.00 +0.032 C BRANCH 15 16 ATOM 16 CA LIG 1 -1.071 -3.883 -0.925 0.00 0.00 +0.194 C BRANCH 16 17 ATOM 17 N LIG 1 -1.035 -5.222 -1.470 0.00 0.00 -0.121 NA ATOM 18 H1 LIG 1 -1.338 -5.987 -0.893 0.00 0.00 +0.000 HD ATOM 19 H2 LIG 1 -0.908 -5.339 -2.458 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -0.795 -3.925 0.589 0.00 0.00 +0.382 C ATOM 21 OXT LIG 1 -1.769 -3.552 1.306 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 0.349 -4.324 0.942 0.00 0.00 -0.244 OA ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 1984 REMARK Name = DCSD002208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 1.755 -1.101 4.166 0.00 0.00 +0.057 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 1.800 -1.079 2.676 0.00 0.00 -0.020 A ATOM 6 CD1 PHE A 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 2.417 0.123 4.810 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N PHE A 1 2.285 0.033 6.287 0.00 0.00 -0.120 NA ATOM 10 H1 PHE A 1 2.940 0.537 6.823 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 1.446 -0.349 6.635 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 3.930 0.270 4.601 0.00 0.00 +0.382 C ATOM 13 OXT PHE A 1 4.323 1.367 4.115 0.00 0.00 -0.244 OA ATOM 14 O PHE A 1 4.608 -0.743 4.940 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1985 REMARK Name = DCSD002209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -1.181 -2.087 2.263 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -1.110 -1.242 3.371 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -1.802 -1.564 4.539 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -2.565 -2.730 4.599 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.636 -3.575 3.491 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -1.944 -3.253 2.323 0.00 0.00 -0.001 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 15 19 ATOM 16 C LIG 1 0.236 -6.828 1.376 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.108 -6.095 0.240 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.818 -5.225 -0.336 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.088 -5.089 0.224 0.00 0.00 -0.020 A ATOM 20 C LIG 1 2.432 -5.822 1.360 0.00 0.00 -0.004 A ATOM 21 C LIG 1 1.506 -6.692 1.936 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1986 REMARK Name = DCSD002210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 -1.685 -0.589 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.748 -0.842 -1.751 0.00 0.00 +0.279 C ATOM 3 O LIG 1 1.032 -0.097 -2.416 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 3.107 -0.964 -1.949 0.00 0.00 -0.086 N ATOM 5 H LIG 1 3.596 -0.466 -2.686 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 3.638 -1.574 -1.337 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 0.319 -2.647 -1.132 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 0.479 -3.010 -2.057 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.343 -3.089 -0.517 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.594 -0.792 0.475 0.00 0.00 +0.055 C BRANCH 10 14 ATOM 11 C LIG 1 3.472 1.060 3.076 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.075 1.704 1.905 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.141 1.103 1.061 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.604 -0.142 1.389 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.002 -0.786 2.560 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.936 -0.185 3.404 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1987 REMARK Name = DCSD002211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 -1.685 -0.589 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.748 -0.842 -1.751 0.00 0.00 +0.279 C ATOM 3 O LIG 1 1.032 -0.097 -2.416 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 3.107 -0.964 -1.949 0.00 0.00 -0.086 N ATOM 5 H LIG 1 3.596 -0.466 -2.686 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 3.638 -1.574 -1.337 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 0.319 -2.647 -1.132 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 0.479 -3.010 -2.057 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.343 -3.089 -0.517 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.594 -0.792 0.475 0.00 0.00 +0.055 C BRANCH 10 14 ATOM 11 C LIG 1 3.472 1.060 3.076 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.075 1.704 1.905 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.141 1.103 1.061 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.604 -0.142 1.389 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.002 -0.786 2.560 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.936 -0.185 3.404 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1988 REMARK Name = DCSD002212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -0.298 -0.222 0.896 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.165 -2.120 2.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.163 -2.311 -0.209 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 12 16 ATOM 13 C LIG 1 1.305 -7.098 2.168 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.529 -6.445 1.210 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.108 -5.488 0.378 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.464 -5.183 0.502 0.00 0.00 -0.020 A ATOM 17 C LIG 1 3.240 -5.836 1.460 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.660 -6.793 2.293 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1989 REMARK Name = DCSD002215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 -0.203 -0.794 0.00 0.00 +0.152 C ATOM 2 N LIG 1 0.827 0.776 0.212 0.00 0.00 -0.210 NA ATOM 3 H LIG 1 0.306 1.644 0.076 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 C LIG 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.707 -1.014 -0.172 0.00 0.00 +0.028 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.072 0.622 -1.960 0.00 0.00 +0.277 C ATOM 8 O LIG 1 -1.246 0.968 -2.067 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 0.906 0.922 -2.879 0.00 0.00 -0.087 N ATOM 10 H LIG 1 0.723 1.469 -3.714 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.848 0.583 -2.716 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1990 REMARK Name = DCSD002216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.227 C ENDROOT BRANCH 1 2 ATOM 2 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.385 C ATOM 3 OXT SER A 1 -1.122 -0.073 -4.203 0.00 0.00 -0.244 OA ATOM 4 O SER A 1 1.043 -0.699 -3.846 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.118 NA ATOM 6 H1 SER A 1 -0.204 -2.346 -0.689 0.00 0.00 +0.000 HD ATOM 7 H2 SER A 1 -0.512 -2.791 -2.350 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.212 C BRANCH 8 9 ATOM 9 OG SER A 1 0.110 1.551 -1.254 0.00 0.00 -0.218 OA ATOM 10 H SER A 1 -0.842 1.694 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1991 REMARK Name = DCSD002218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.842 -1.482 4.687 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -2.518 -0.173 5.135 0.00 0.00 +0.384 C ATOM 3 O UNK 1 -2.095 0.336 6.211 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -3.440 0.234 4.370 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -2.768 -2.593 4.720 0.00 0.00 -0.118 NA ATOM 6 H UNK 1 -2.540 -3.427 4.210 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -3.505 -2.588 5.401 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -1.127 -1.433 3.339 0.00 0.00 +0.172 C BRANCH 8 9 ATOM 9 O UNK 1 -0.108 -0.445 3.333 0.00 0.00 -0.356 OA BRANCH 9 10 ATOM 10 C UNK 1 0.561 -0.399 2.072 0.00 0.00 +0.093 C ATOM 11 C UNK 1 1.204 -1.760 1.812 0.00 0.00 +0.030 C ATOM 12 C UNK 1 1.627 0.691 2.157 0.00 0.00 +0.030 C ATOM 13 C UNK 1 -0.465 -0.065 0.989 0.00 0.00 +0.030 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1992 REMARK Name = DCSD002219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.461 0.260 -4.083 0.00 0.00 -0.118 NA ATOM 3 H LIG 1 -0.684 -0.705 -4.263 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -1.182 0.910 -3.818 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.129 2.134 -4.125 0.00 0.00 +0.337 C ATOM 6 O LIG 1 0.226 2.886 -4.479 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.415 2.512 -3.881 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.699 3.904 -4.062 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.172 C BRANCH 9 10 ATOM 10 O LIG 1 3.135 -0.251 -4.296 0.00 0.00 -0.356 OA BRANCH 10 11 ATOM 11 C LIG 1 4.000 -1.005 -5.133 0.00 0.00 +0.093 C ATOM 12 C LIG 1 3.445 -2.423 -5.255 0.00 0.00 +0.030 C ATOM 13 C LIG 1 5.378 -1.023 -4.473 0.00 0.00 +0.030 C ATOM 14 C LIG 1 4.067 -0.326 -6.500 0.00 0.00 +0.030 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1993 REMARK Name = DCSD002220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.840 2.083 0.299 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.671 1.893 -0.986 0.00 0.00 +0.384 C ATOM 3 OXT LIG 1 -2.141 2.374 -2.030 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -3.767 1.279 -0.865 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -2.189 1.079 1.282 0.00 0.00 -0.118 NA ATOM 6 H1 LIG 1 -1.563 0.916 2.048 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -3.126 0.719 1.290 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.319 2.152 0.087 0.00 0.00 +0.144 C ATOM 9 C LIG 1 0.238 0.897 -0.579 0.00 0.00 +0.034 C BRANCH 8 10 ATOM 10 O LIG 1 -0.001 3.282 -0.723 0.00 0.00 -0.359 OA BRANCH 10 11 ATOM 11 C LIG 1 0.841 4.192 -0.032 0.00 0.00 +0.093 C ATOM 12 C LIG 1 0.106 4.682 1.216 0.00 0.00 +0.030 C ATOM 13 C LIG 1 1.132 5.357 -0.975 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.133 3.470 0.345 0.00 0.00 +0.030 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1994 REMARK Name = DCSD002221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA THR A 1 -1.840 2.083 0.299 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C THR A 1 -2.431 3.211 1.170 0.00 0.00 +0.384 C ATOM 3 OXT THR A 1 -1.633 3.678 2.035 0.00 0.00 -0.244 OA ATOM 4 O THR A 1 -3.621 3.550 0.924 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.118 NA ATOM 6 H1 THR A 1 -2.115 1.497 -1.720 0.00 0.00 +0.000 HD ATOM 7 H2 THR A 1 -3.514 2.251 -0.992 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB THR A 1 -0.319 2.152 0.087 0.00 0.00 +0.180 C ATOM 9 CG2 THR A 1 0.122 3.454 -0.575 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 10 OG1 THR A 1 0.345 2.028 1.344 0.00 0.00 -0.221 OA ATOM 11 HG1 THR A 1 0.041 1.194 1.734 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1995 REMARK Name = DCSD002222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CZ3 TRP A 1 0.444 1.201 -2.011 0.00 0.00 +0.000 C ATOM 2 CE3 TRP A 1 1.192 0.555 -0.938 0.00 0.00 +0.001 C ATOM 3 CD2 TRP A 1 0.502 -0.033 0.050 0.00 0.00 +0.015 C ATOM 4 CE2 TRP A 1 -0.953 -0.029 0.057 0.00 0.00 +0.081 C ATOM 5 NE1 TRP A 1 -1.441 -0.628 1.062 0.00 0.00 -0.244 NA ATOM 6 CD1 TRP A 1 -0.317 -1.060 1.776 0.00 0.00 +0.095 C ATOM 7 CZ2 TRP A 1 -1.648 0.562 -0.925 0.00 0.00 +0.019 C ATOM 8 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 CH2 TRP A 1 -0.905 1.204 -2.005 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.059 C BRANCH 10 11 ATOM 11 CA TRP A 1 3.053 -1.934 0.770 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N TRP A 1 4.400 -2.118 1.264 0.00 0.00 -0.120 NA ATOM 13 H1 TRP A 1 4.931 -2.904 0.938 0.00 0.00 +0.000 HD ATOM 14 H2 TRP A 1 4.843 -1.361 1.752 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C TRP A 1 2.404 -3.302 0.493 0.00 0.00 +0.382 C ATOM 16 OXT TRP A 1 2.139 -3.517 -0.726 0.00 0.00 -0.244 OA ATOM 17 O TRP A 1 2.216 -4.049 1.493 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 4 ENDMDL MODEL 1996 REMARK Name = DCSD002223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CZ3 TRP A 1 0.444 1.201 -2.011 0.00 0.00 +0.000 C ATOM 2 CE3 TRP A 1 1.192 0.555 -0.938 0.00 0.00 +0.001 C ATOM 3 CD2 TRP A 1 0.502 -0.033 0.050 0.00 0.00 +0.015 C ATOM 4 CE2 TRP A 1 -0.953 -0.029 0.057 0.00 0.00 +0.081 C ATOM 5 NE1 TRP A 1 -1.441 -0.628 1.062 0.00 0.00 -0.244 NA ATOM 6 CD1 TRP A 1 -0.317 -1.060 1.776 0.00 0.00 +0.095 C ATOM 7 CZ2 TRP A 1 -1.648 0.562 -0.925 0.00 0.00 +0.019 C ATOM 8 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 CH2 TRP A 1 -0.905 1.204 -2.005 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.059 C BRANCH 10 11 ATOM 11 CA TRP A 1 3.053 -1.934 0.770 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N TRP A 1 4.400 -2.118 1.264 0.00 0.00 -0.120 NA ATOM 13 H1 TRP A 1 4.931 -2.904 0.938 0.00 0.00 +0.000 HD ATOM 14 H2 TRP A 1 4.843 -1.361 1.752 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C TRP A 1 2.404 -3.302 0.493 0.00 0.00 +0.382 C ATOM 16 OXT TRP A 1 2.139 -3.517 -0.726 0.00 0.00 -0.244 OA ATOM 17 O TRP A 1 2.216 -4.049 1.493 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 4 ENDMDL MODEL 1997 REMARK Name = DCSD002224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 2 CZ3 TRP A 1 -0.421 -2.511 -1.879 0.00 0.00 +0.000 C ATOM 3 CE3 TRP A 1 0.552 -2.191 -0.840 0.00 0.00 +0.001 C ATOM 4 CD2 TRP A 1 0.208 -1.294 0.095 0.00 0.00 +0.015 C ATOM 5 CE2 TRP A 1 -1.098 -0.653 0.079 0.00 0.00 +0.081 C ATOM 6 NE1 TRP A 1 -1.256 0.166 1.033 0.00 0.00 -0.244 NA ATOM 7 CD1 TRP A 1 -0.045 0.105 1.734 0.00 0.00 +0.095 C ATOM 8 CZ2 TRP A 1 -1.998 -0.941 -0.872 0.00 0.00 +0.019 C ATOM 9 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.001 C ATOM 10 CH2 TRP A 1 -1.633 -1.917 -1.894 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N TRP A 1 3.801 -2.758 2.538 0.00 0.00 -0.195 N ATOM 13 H TRP A 1 4.055 -2.654 3.515 0.00 0.00 +0.000 HD ATOM 14 C UNK A 0 4.781 -3.129 1.639 0.00 0.00 +0.242 C ATOM 15 O UNK A 0 4.639 -3.297 0.433 0.00 0.00 -0.273 OA ATOM 16 C UNK A 0 6.125 -3.330 2.257 0.00 0.00 +0.096 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C TRP A 1 1.478 -2.956 3.278 0.00 0.00 +0.385 C ATOM 18 OXT TRP A 1 0.720 -3.922 2.968 0.00 0.00 -0.244 OA ATOM 19 O TRP A 1 1.560 -2.326 4.368 0.00 0.00 -0.244 OA ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1998 REMARK Name = DCSD002225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD1 TYR A 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 CG TYR A 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 CD2 TYR A 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 CE2 TYR A 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 CZ TYR A 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 CE1 TYR A 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 OH TYR A 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 HH TYR A 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CB TYR A 1 4.074 -2.243 -0.112 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA TYR A 1 3.862 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N TYR A 1 5.040 -4.234 -1.194 0.00 0.00 -0.120 NA ATOM 12 H1 TYR A 1 5.200 -5.206 -1.163 0.00 0.00 +0.000 HD ATOM 13 H2 TYR A 1 5.461 -3.612 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C TYR A 1 3.766 -4.685 0.751 0.00 0.00 +0.382 C ATOM 15 OXT TYR A 1 2.739 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 16 O TYR A 1 4.737 -4.619 1.558 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 1999 REMARK Name = DCSD002226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.588 -7.685 1.024 0.00 0.00 +0.421 C ATOM 2 O LIG 1 -4.404 -8.586 0.864 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -3.053 -5.694 0.967 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -2.302 -7.882 1.465 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.929 -9.220 1.742 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.458 -6.648 5.487 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.059 -6.508 4.232 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.695 -7.389 3.227 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.264 -8.399 3.467 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -0.481 -9.234 2.214 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.464 -8.559 1.230 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.705 -8.888 -0.094 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.633 -8.124 -0.804 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.304 -7.055 -0.189 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.062 -6.729 1.149 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.858 -8.544 4.711 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.141 -7.487 1.854 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.490 -7.657 5.724 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -5.145 -5.752 -1.198 0.00 0.00 +0.026 C BRANCH 21 22 ATOM 22 C LIG 1 -4.031 -4.889 -1.807 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 CA LIG 1 -4.071 -4.877 -3.341 0.00 0.00 +0.201 C BRANCH 23 24 ATOM 24 N LIG 1 -3.867 -6.204 -3.877 0.00 0.00 -0.159 N ATOM 25 H LIG 1 -4.683 -6.778 -4.060 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 -2.624 -6.734 -4.153 0.00 0.00 +0.421 C ATOM 27 O LIG 1 -1.550 -6.166 -3.986 0.00 0.00 -0.225 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.764 -8.000 -4.646 0.00 0.00 -0.441 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.548 -8.678 -4.980 0.00 0.00 +0.138 C ATOM 30 C LIG 1 -0.824 -7.876 -6.060 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -1.921 -10.065 -5.500 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -0.692 -8.790 -3.719 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -5.369 -4.275 -3.910 0.00 0.00 +0.384 C ATOM 34 OXT LIG 1 -5.718 -4.752 -5.029 0.00 0.00 -0.244 OA ATOM 35 O LIG 1 -5.936 -3.393 -3.208 0.00 0.00 -0.244 OA ENDBRANCH 23 33 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 2000 REMARK Name = DCSD002227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -0.298 -0.222 0.896 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.165 -2.120 2.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.163 -2.311 -0.209 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 12 14 ATOM 13 C LIG 1 3.240 -5.837 1.459 0.00 0.00 -0.001 A ATOM 14 C LIG 1 2.464 -5.183 0.502 0.00 0.00 -0.020 A ATOM 15 C LIG 1 1.108 -5.488 0.378 0.00 0.00 -0.001 A ATOM 16 C LIG 1 0.529 -6.446 1.211 0.00 0.00 +0.042 A ATOM 17 C LIG 1 1.306 -7.099 2.168 0.00 0.00 +0.196 A ATOM 18 C LIG 1 2.662 -6.794 2.292 0.00 0.00 +0.042 A BRANCH 17 19 ATOM 19 O LIG 1 0.742 -8.035 2.979 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 -0.201 -8.134 2.773 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 2001 REMARK Name = DCSD002228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD1 TYR A 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 CG TYR A 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 CD2 TYR A 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 CE2 TYR A 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 CZ TYR A 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 CE1 TYR A 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 OH TYR A 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 HH TYR A 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CB TYR A 1 4.074 -2.243 -0.112 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA TYR A 1 3.862 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N TYR A 1 5.040 -4.234 -1.194 0.00 0.00 -0.120 NA ATOM 12 H1 TYR A 1 5.200 -5.206 -1.163 0.00 0.00 +0.000 HD ATOM 13 H2 TYR A 1 5.461 -3.612 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C TYR A 1 3.766 -4.685 0.751 0.00 0.00 +0.382 C ATOM 15 OXT TYR A 1 2.739 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 16 O TYR A 1 4.737 -4.619 1.558 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 2002 REMARK Name = DCSD002229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 1.306 5.284 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 3 C LIG 1 0.629 0.683 6.741 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -0.036 0.102 5.661 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.544 0.123 4.392 0.00 0.00 +0.138 A ATOM 6 C LIG 1 1.788 0.725 4.203 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 3.507 0.930 8.445 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 4.200 1.648 9.547 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 4.533 1.098 10.293 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 4.461 2.581 9.372 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 2.826 -0.243 9.164 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 3.242 -1.398 8.866 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 1.915 0.094 9.974 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 0.164 -1.824 3.081 0.00 0.00 +0.133 C ATOM 17 C LIG 1 1.655 -1.981 2.787 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.669 -2.244 1.872 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.236 -2.631 4.316 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 2003 REMARK Name = DCSD002230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 1.306 5.284 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 3 C LIG 1 0.629 0.683 6.741 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -0.036 0.102 5.661 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.544 0.123 4.392 0.00 0.00 +0.138 A ATOM 6 C LIG 1 1.788 0.725 4.203 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 3.507 0.930 8.445 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 4.200 1.648 9.547 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 4.533 1.098 10.293 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 4.461 2.581 9.372 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 2.826 -0.243 9.164 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 3.242 -1.398 8.866 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 1.915 0.094 9.974 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 0.164 -1.824 3.081 0.00 0.00 +0.133 C ATOM 17 C LIG 1 1.655 -1.981 2.787 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.669 -2.244 1.872 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.236 -2.631 4.316 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 2004 REMARK Name = DCSD002231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.268 0.020 4.038 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 -3.841 1.841 5.561 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.820 0.475 5.279 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.659 -0.117 4.783 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -1.518 0.657 4.571 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -1.539 2.023 4.853 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -2.701 2.615 5.348 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.057 C BRANCH 15 16 ATOM 16 CA LIG 1 3.862 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 16 17 ATOM 17 N LIG 1 5.040 -4.234 -1.194 0.00 0.00 -0.120 NA ATOM 18 H1 LIG 1 5.200 -5.206 -1.163 0.00 0.00 +0.000 HD ATOM 19 H2 LIG 1 5.461 -3.612 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 3.766 -4.685 0.751 0.00 0.00 +0.382 C ATOM 21 OXT LIG 1 2.739 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 4.737 -4.619 1.558 0.00 0.00 -0.244 OA ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 7 ENDMDL MODEL 2005 REMARK Name = DCSD002232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.430 -4.476 -4.638 0.00 0.00 +0.139 A ATOM 3 C LIG 1 1.375 -4.134 -3.792 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.589 -4.027 -2.418 0.00 0.00 -0.001 A ATOM 5 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 6 C LIG 1 3.914 -4.604 -2.736 0.00 0.00 -0.001 A ATOM 7 C LIG 1 3.699 -4.712 -4.110 0.00 0.00 +0.037 A BRANCH 2 8 ATOM 8 O LIG 1 2.221 -4.580 -5.979 0.00 0.00 -0.471 OA BRANCH 8 9 ATOM 9 C LIG 1 0.899 -4.326 -6.452 0.00 0.00 +0.232 C BRANCH 9 13 ATOM 10 C LIG 1 0.803 -4.881 -10.705 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.538 -5.955 -9.855 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.570 -5.774 -8.473 0.00 0.00 -0.001 A ATOM 13 C LIG 1 0.865 -4.520 -7.940 0.00 0.00 +0.021 A ATOM 14 C LIG 1 1.130 -3.446 -8.790 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.098 -3.626 -10.172 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 16 ATOM 16 C LIG 1 2.875 -5.447 0.387 0.00 0.00 +0.194 C BRANCH 16 17 ATOM 17 N LIG 1 3.202 -5.290 1.782 0.00 0.00 -0.121 NA ATOM 18 H LIG 1 2.808 -5.931 2.450 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 3.963 -4.686 2.040 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 1.474 -6.008 0.185 0.00 0.00 +0.335 C ATOM 21 O LIG 1 0.534 -5.720 0.919 0.00 0.00 -0.248 OA BRANCH 20 22 ATOM 22 O LIG 1 1.409 -6.861 -0.875 0.00 0.00 -0.443 OA BRANCH 22 23 ATOM 23 C LIG 1 0.128 -7.449 -1.123 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 0.227 -8.355 -2.315 0.00 0.00 +0.021 A ATOM 25 C LIG 1 0.557 -9.700 -2.143 0.00 0.00 -0.001 A ATOM 26 C LIG 1 0.649 -10.542 -3.251 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.411 -10.040 -4.530 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.082 -8.696 -4.702 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -0.011 -7.853 -3.594 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 2006 REMARK Name = DCSD002233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -4.476 -4.638 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.375 -4.134 -3.792 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.589 -4.027 -2.418 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 5 C LIG 1 3.914 -4.604 -2.736 0.00 0.00 -0.001 A ATOM 6 C LIG 1 3.699 -4.712 -4.110 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.221 -4.580 -5.979 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 0.899 -4.326 -6.452 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 0.803 -4.881 -10.705 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.538 -5.955 -9.855 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.570 -5.774 -8.473 0.00 0.00 -0.001 A ATOM 12 C LIG 1 0.865 -4.520 -7.940 0.00 0.00 +0.021 A ATOM 13 C LIG 1 1.130 -3.446 -8.790 0.00 0.00 -0.001 A ATOM 14 C LIG 1 1.098 -3.626 -10.172 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 15 16 ATOM 16 C LIG 1 2.875 -5.447 0.387 0.00 0.00 +0.194 C BRANCH 16 17 ATOM 17 N LIG 1 1.505 -5.891 0.322 0.00 0.00 -0.121 NA ATOM 18 H LIG 1 1.298 -6.859 0.500 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 0.770 -5.205 0.304 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 3.852 -6.536 -0.034 0.00 0.00 +0.335 C ATOM 21 O LIG 1 3.485 -7.619 -0.479 0.00 0.00 -0.248 OA BRANCH 20 22 ATOM 22 O LIG 1 5.149 -6.166 0.159 0.00 0.00 -0.443 OA ATOM 23 C LIG 1 6.133 -7.144 -0.194 0.00 0.00 +0.256 C ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 8 ENDMDL MODEL 2007 REMARK Name = DCSD002234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.152 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.021 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.141 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.371 C BRANCH 8 12 ATOM 9 C LIG 1 -2.565 -2.730 4.599 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.802 -1.564 4.539 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.110 -1.242 3.371 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -1.181 -2.087 2.263 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -1.944 -3.253 2.323 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -2.636 -3.575 3.491 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.066 C BRANCH 15 16 ATOM 16 C LIG 1 2.088 -5.089 0.224 0.00 0.00 -0.020 A ATOM 17 C LIG 1 0.817 -5.226 -0.335 0.00 0.00 -0.141 A ATOM 18 C LIG 1 -0.108 -6.096 0.241 0.00 0.00 +0.039 A ATOM 19 C LIG 1 0.237 -6.830 1.376 0.00 0.00 +0.196 A ATOM 20 C LIG 1 1.508 -6.693 1.935 0.00 0.00 +0.039 A ATOM 21 C LIG 1 2.433 -5.822 1.359 0.00 0.00 -0.141 A BRANCH 19 22 ATOM 22 O LIG 1 -0.665 -7.680 1.937 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 -1.497 -7.665 1.438 0.00 0.00 +0.021 HD ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2008 REMARK Name = DCSD002235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.411 -3.239 -1.294 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.013 -3.553 -1.739 0.00 0.00 +0.278 C ATOM 3 O LIG 1 1.948 -3.727 -0.961 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 1.152 -3.584 -3.110 0.00 0.00 -0.086 N ATOM 5 H LIG 1 2.041 -3.776 -3.562 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.360 -3.407 -3.719 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 -0.670 -3.974 -0.082 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 -1.436 -3.692 0.506 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.222 -4.865 0.054 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.658 -1.722 -1.150 0.00 0.00 +0.027 C ATOM 11 C LIG 1 -2.113 -1.435 -0.766 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.286 -1.052 -0.147 0.00 0.00 +0.002 C ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2009 REMARK Name = DCSD002236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C VAL A 1 -3.455 1.645 -0.028 0.00 0.00 +0.382 C ATOM 3 OXT VAL A 1 -4.401 0.807 -0.078 0.00 0.00 -0.244 OA ATOM 4 O VAL A 1 -3.345 2.671 0.702 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N VAL A 1 -2.245 0.004 -1.433 0.00 0.00 -0.121 NA ATOM 6 H1 VAL A 1 -3.096 -0.526 -1.454 0.00 0.00 +0.000 HD ATOM 7 H2 VAL A 1 -1.411 -0.334 -1.875 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB VAL A 1 -0.914 1.905 -0.570 0.00 0.00 +0.029 C ATOM 9 CG2 VAL A 1 0.017 2.133 -1.766 0.00 0.00 +0.002 C ATOM 10 CG1 VAL A 1 -0.237 0.974 0.442 0.00 0.00 +0.002 C ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 2010 REMARK Name = DCSD002237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.375 3.493 3.159 0.00 0.00 -0.169 N ATOM 2 H LIG 1 4.740 2.564 3.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.093 4.315 4.231 0.00 0.00 +0.421 C ATOM 4 O LIG 1 3.650 5.457 4.159 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 4.183 3.876 1.781 0.00 0.00 +0.119 C BRANCH 5 6 ATOM 6 C LIG 1 2.780 3.506 1.308 0.00 0.00 +0.024 C BRANCH 6 7 ATOM 7 C LIG 1 2.518 1.998 1.356 0.00 0.00 +0.002 C BRANCH 7 8 ATOM 8 C LIG 1 1.098 1.668 0.885 0.00 0.00 +0.012 C BRANCH 8 9 ATOM 9 C LIG 1 0.800 0.172 0.947 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 C LIG 1 -0.573 -0.273 0.431 0.00 0.00 +0.365 C ATOM 11 O LIG 1 -1.360 0.645 0.069 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 -0.742 -1.526 0.419 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 4.380 3.667 5.399 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 4.134 4.406 6.600 0.00 0.00 +0.138 C ATOM 15 C LIG 1 5.002 5.663 6.585 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.509 3.508 7.778 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.651 4.769 6.652 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2011 REMARK Name = DCSD002238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.161 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.175 C ATOM 21 C LIG 1 -4.466 -8.113 -1.734 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -5.147 -5.911 -2.710 0.00 0.00 +0.033 C BRANCH 20 23 ATOM 23 C LIG 1 -3.126 -6.988 -3.610 0.00 0.00 +0.382 C ATOM 24 O LIG 1 -2.227 -6.118 -3.808 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.428 -7.987 -4.321 0.00 0.00 -0.244 OA ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 2012 REMARK Name = DCSD002239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.288 -0.749 2.364 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.360 -0.614 3.895 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -1.711 0.532 4.302 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.073 -1.644 4.565 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -2.279 -1.696 1.904 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -3.146 -1.769 2.405 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -2.171 -2.106 0.994 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.108 -1.123 1.855 0.00 0.00 +0.031 C ATOM 9 C LIG 1 1.170 -0.103 2.248 0.00 0.00 +0.002 C ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 2013 REMARK Name = DCSD002240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.742 0.177 2.026 0.00 0.00 +0.213 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.929 0.660 2.885 0.00 0.00 +0.383 C ATOM 3 OXT LIG 1 2.563 -0.258 3.480 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 2.150 1.904 2.882 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -0.526 0.632 2.557 0.00 0.00 -0.119 NA ATOM 6 H1 LIG 1 -1.333 0.608 1.963 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -0.613 0.766 3.547 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.832 0.476 0.530 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 N LIG 1 2.016 -0.117 -0.050 0.00 0.00 -0.129 NA ATOM 10 H LIG 1 2.300 -1.030 0.258 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.406 0.293 -0.879 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2014 REMARK Name = DCSD002241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.157 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.223 C BRANCH 20 21 ATOM 21 C LIG 1 -6.159 -5.862 1.418 0.00 0.00 +0.386 C ATOM 22 OXT LIG 1 -7.348 -5.870 0.984 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.749 -5.914 2.611 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.445 -6.433 -1.020 0.00 0.00 +0.152 C BRANCH 24 25 ATOM 25 N LIG 1 -5.739 -7.842 -0.880 0.00 0.00 -0.166 N ATOM 26 H LIG 1 -6.697 -8.114 -0.685 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 -4.791 -8.836 -0.997 0.00 0.00 +0.421 C ATOM 28 O LIG 1 -3.599 -8.666 -1.229 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.380 -10.056 -0.813 0.00 0.00 -0.441 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.510 -11.189 -0.906 0.00 0.00 +0.138 C ATOM 31 C LIG 1 -3.896 -11.217 -2.305 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -5.354 -12.438 -0.665 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -3.425 -11.059 0.162 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2015 REMARK Name = DCSD002242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.004 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.020 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.004 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.057 C BRANCH 11 12 ATOM 12 CA LIG 1 4.091 -1.512 -2.662 0.00 0.00 +0.199 C BRANCH 12 13 ATOM 13 N LIG 1 5.065 -0.459 -3.051 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 5.224 -0.337 -4.016 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 5.331 0.179 -2.350 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 4.266 -2.574 -3.756 0.00 0.00 +0.382 C ATOM 17 OXT LIG 1 3.274 -2.762 -4.515 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 5.396 -3.142 -3.761 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 2016 REMARK Name = DCSD002243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.316 -2.019 -1.192 0.00 0.00 -0.216 N ATOM 2 C LIG 1 5.577 -1.724 -0.566 0.00 0.00 +0.409 C ATOM 3 O LIG 1 6.345 -0.838 -0.934 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 1.948 -3.064 3.202 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.643 -4.104 2.322 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.151 -4.107 1.013 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.981 -3.042 0.590 0.00 0.00 +0.014 A ATOM 8 C LIG 1 3.490 -3.046 -0.719 0.00 0.00 +0.057 A ATOM 9 C LIG 1 3.184 -4.085 -1.598 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.368 -5.133 -1.182 0.00 0.00 +0.001 A ATOM 11 C LIG 1 3.279 -2.004 1.489 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.854 -5.145 0.115 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.765 -2.017 2.786 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.925 -1.186 -2.367 0.00 0.00 +0.186 C ATOM 15 C LIG 1 4.921 -1.390 -3.499 0.00 0.00 +0.034 C BRANCH 14 16 ATOM 16 C LIG 1 3.731 0.283 -1.956 0.00 0.00 +0.383 C ATOM 17 O LIG 1 3.429 0.450 -0.738 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 3.888 1.147 -2.862 0.00 0.00 -0.244 OA ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 2 19 ATOM 19 O LIG 1 5.886 -2.551 0.486 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 7.147 -2.325 1.129 0.00 0.00 +0.138 C ATOM 21 C LIG 1 8.259 -2.523 0.100 0.00 0.00 +0.044 C ATOM 22 C LIG 1 7.275 -3.342 2.261 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.162 -0.900 1.681 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 5 ENDMDL MODEL 2017 REMARK Name = DCSD002244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.695 -0.811 -1.974 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.693 0.253 -2.256 0.00 0.00 -0.159 N ATOM 3 H LIG 1 5.207 0.218 -3.109 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.930 1.272 -1.391 0.00 0.00 +0.421 C ATOM 5 O LIG 1 4.391 1.464 -0.306 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 5.893 2.076 -1.932 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 6.271 3.213 -1.147 0.00 0.00 +0.138 C ATOM 8 C LIG 1 5.040 4.095 -0.945 0.00 0.00 +0.044 C ATOM 9 C LIG 1 7.351 3.966 -1.918 0.00 0.00 +0.044 C ATOM 10 C LIG 1 6.812 2.718 0.194 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 3.131 -1.141 -3.363 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 1.914 -0.865 -3.551 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 3.966 -1.661 -4.158 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.060 C BRANCH 14 19 ATOM 15 C LIG 1 0.733 -2.754 2.353 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.781 -3.918 1.585 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.680 -4.031 0.512 0.00 0.00 -0.000 A ATOM 18 C LIG 1 2.543 -2.949 0.215 0.00 0.00 -0.004 A ATOM 19 C LIG 1 3.442 -3.062 -0.858 0.00 0.00 -0.020 A ATOM 20 C LIG 1 3.490 -4.226 -1.626 0.00 0.00 -0.004 A ATOM 21 C LIG 1 2.642 -5.290 -1.334 0.00 0.00 -0.000 A ATOM 22 C LIG 1 2.481 -1.786 1.000 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.742 -5.194 -0.272 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.581 -1.690 2.061 0.00 0.00 +0.000 A ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2018 REMARK Name = DCSD002245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 -5.963 -7.056 0.216 0.00 0.00 +0.385 C ATOM 7 OXT LIG 1 -6.335 -7.376 -0.947 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.222 -7.614 1.321 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.539 -4.719 1.289 0.00 0.00 +0.060 C BRANCH 9 14 ATOM 10 C LIG 1 -6.993 -1.235 -2.254 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -8.156 -1.607 -1.579 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.111 -2.551 -0.540 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.868 -3.126 -0.181 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -6.823 -4.071 0.858 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -7.986 -4.442 1.533 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -9.208 -3.877 1.180 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -5.708 -2.740 -0.872 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -9.271 -2.938 0.150 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.771 -1.801 -1.901 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2019 REMARK Name = DCSD002246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 -5.963 -7.056 0.216 0.00 0.00 +0.385 C ATOM 7 OXT LIG 1 -6.335 -7.376 -0.947 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.222 -7.614 1.321 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.539 -4.719 1.289 0.00 0.00 +0.060 C BRANCH 9 14 ATOM 10 C LIG 1 -6.993 -1.235 -2.254 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -8.156 -1.607 -1.579 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.111 -2.551 -0.540 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.868 -3.126 -0.181 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -6.823 -4.071 0.858 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -7.986 -4.442 1.533 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -9.208 -3.877 1.180 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -5.708 -2.740 -0.872 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -9.271 -2.938 0.150 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.771 -1.801 -1.901 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2020 REMARK Name = DCSD002248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 5.886 -3.566 -2.002 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 7.322 -3.886 -2.218 0.00 0.00 -0.159 N ATOM 3 H LIG 1 7.576 -4.451 -2.998 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 8.297 -3.434 -1.390 0.00 0.00 +0.421 C ATOM 5 O LIG 1 8.157 -2.734 -0.393 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 9.497 -3.895 -1.853 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 10.649 -3.511 -1.093 0.00 0.00 +0.138 C ATOM 8 C LIG 1 10.746 -1.986 -1.094 0.00 0.00 +0.044 C ATOM 9 C LIG 1 11.872 -4.128 -1.767 0.00 0.00 +0.044 C ATOM 10 C LIG 1 10.492 -4.045 0.330 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 5.332 -3.452 -3.428 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 4.928 -2.309 -3.781 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 5.344 -4.534 -4.084 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 5.257 -4.643 -1.109 0.00 0.00 +0.060 C BRANCH 14 20 ATOM 15 C LIG 1 -1.234 -4.166 -0.776 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.239 -3.662 0.062 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.118 -3.897 -0.216 0.00 0.00 -0.000 A ATOM 18 C LIG 1 1.469 -4.653 -1.359 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.826 -4.888 -1.637 0.00 0.00 -0.004 A ATOM 20 C LIG 1 3.821 -4.384 -0.799 0.00 0.00 -0.020 A ATOM 21 C LIG 1 3.476 -3.640 0.325 0.00 0.00 -0.004 A ATOM 22 C LIG 1 0.454 -5.152 -2.191 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.133 -3.397 0.616 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -0.889 -4.910 -1.900 0.00 0.00 +0.000 A ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2021 REMARK Name = DCSD002249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.059 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.471 0.994 -1.809 0.00 0.00 +0.020 A ATOM 3 C LIG 1 4.552 0.895 -0.948 0.00 0.00 +0.099 A ATOM 4 N LIG 1 4.488 0.352 0.288 0.00 0.00 -0.243 NA ATOM 5 C LIG 1 3.280 -0.115 0.676 0.00 0.00 +0.095 A ATOM 6 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 -0.001 A ATOM 7 C LIG 1 2.246 0.502 -1.374 0.00 0.00 -0.001 A ENDBRANCH 1 6 BRANCH 1 8 ATOM 8 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2022 REMARK Name = DCSD002250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.519 -10.481 3.374 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.125 -9.401 4.169 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.189 -8.127 3.628 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.640 -7.931 2.303 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.626 -6.451 1.951 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.095 -5.836 3.239 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -0.132 -4.500 3.523 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.616 -4.169 4.790 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.861 -5.167 5.748 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.625 -6.514 5.459 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.037 -8.998 1.513 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.145 -6.842 4.202 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.972 -10.281 2.060 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -6.097 -6.946 0.167 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -5.585 -8.086 -0.030 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.314 -6.623 0.255 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.564 -4.674 1.236 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -5.831 -5.147 2.672 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 -6.264 -4.008 3.591 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.285 -2.960 3.664 0.00 0.00 -0.186 N ATOM 28 H LIG 1 -5.346 -2.196 2.993 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.255 -2.930 4.602 0.00 0.00 +0.359 C ATOM 30 O LIG 1 -4.064 -3.783 5.466 0.00 0.00 -0.247 OA ATOM 31 N LIG 1 -3.450 -1.814 4.459 0.00 0.00 -0.068 N ATOM 32 H LIG 1 -2.658 -1.656 5.073 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 -3.624 -1.120 3.740 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2023 REMARK Name = DCSD002251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.519 -10.481 3.374 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.125 -9.401 4.169 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.189 -8.127 3.628 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.640 -7.931 2.303 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.626 -6.451 1.951 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.095 -5.836 3.239 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -0.132 -4.500 3.523 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.616 -4.169 4.790 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.861 -5.167 5.748 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.625 -6.514 5.459 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.037 -8.998 1.513 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.145 -6.842 4.202 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.972 -10.281 2.060 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -6.097 -6.946 0.167 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -5.585 -8.086 -0.030 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.314 -6.623 0.255 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.564 -4.674 1.236 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -5.831 -5.147 2.672 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 -6.264 -4.008 3.591 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.285 -2.960 3.664 0.00 0.00 -0.186 N ATOM 28 H LIG 1 -5.346 -2.196 2.993 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.255 -2.930 4.602 0.00 0.00 +0.359 C ATOM 30 O LIG 1 -4.064 -3.783 5.466 0.00 0.00 -0.247 OA ATOM 31 N LIG 1 -3.450 -1.814 4.459 0.00 0.00 -0.068 N ATOM 32 H LIG 1 -2.658 -1.656 5.073 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 -3.624 -1.120 3.740 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2024 REMARK Name = DCSD002252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.047 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.036 0.232 -1.071 0.00 0.00 +0.006 C BRANCH 2 3 ATOM 3 C UNK 1 0.921 -0.698 -1.828 0.00 0.00 +0.031 C BRANCH 3 4 ATOM 4 C UNK 1 2.381 -0.525 -1.393 0.00 0.00 +0.194 C BRANCH 4 5 ATOM 5 C UNK 1 2.900 0.913 -1.575 0.00 0.00 +0.382 C ATOM 6 O UNK 1 3.298 1.505 -0.533 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 2.856 1.336 -2.767 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N UNK 1 3.242 -1.454 -2.089 0.00 0.00 -0.121 NA ATOM 9 H UNK 1 4.222 -1.247 -2.158 0.00 0.00 +0.000 HD ATOM 10 H UNK 1 2.891 -2.369 -2.307 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 N UNK 1 -2.169 2.345 -0.914 0.00 0.00 -0.086 N ATOM 13 H UNK 1 -1.366 2.673 -1.471 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C UNK 1 -2.939 3.347 -0.290 0.00 0.00 +0.535 C ATOM 15 N UNK 1 -4.043 2.998 0.481 0.00 0.00 +0.135 N ATOM 16 H UNK 1 -4.312 2.025 0.606 0.00 0.00 +0.000 HD ATOM 17 H UNK 1 -4.610 3.707 0.940 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 N UNK 1 -2.609 4.691 -0.433 0.00 0.00 +0.135 N ATOM 19 H UNK 1 -3.151 5.428 0.011 0.00 0.00 +0.000 HD ATOM 20 H UNK 1 -1.806 4.975 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 2025 REMARK Name = DCSD002253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.602 0.762 -0.253 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -1.356 -2.859 2.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.621 -3.217 2.134 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.438 -2.221 1.624 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.996 -0.879 1.582 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -4.075 0.016 0.989 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -5.175 -0.991 0.686 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -6.423 -0.759 0.132 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -7.278 -1.848 -0.044 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -6.882 -3.141 0.336 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -5.624 -3.370 0.900 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.745 -0.519 2.055 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.775 -2.289 1.074 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.922 -1.523 2.570 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -3.209 -0.198 -1.241 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.755 0.315 -2.427 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -2.676 1.518 -2.666 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -2.396 -0.683 -3.320 0.00 0.00 -0.235 N ATOM 19 C LIG 1 -1.778 -0.406 -4.612 0.00 0.00 +0.212 C ATOM 20 C LIG 1 -1.271 -1.764 -5.093 0.00 0.00 +0.183 C ATOM 21 C LIG 1 -2.195 -2.767 -4.402 0.00 0.00 +0.057 C ATOM 22 C LIG 1 -2.482 -2.114 -3.058 0.00 0.00 +0.100 C BRANCH 19 23 ATOM 23 C LIG 1 -2.780 0.116 -5.624 0.00 0.00 +0.385 C ATOM 24 O LIG 1 -2.509 1.254 -6.099 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.755 -0.650 -5.861 0.00 0.00 -0.244 OA ENDBRANCH 19 23 BRANCH 20 26 ATOM 26 O LIG 1 0.068 -1.942 -4.638 0.00 0.00 -0.221 OA ATOM 27 H LIG 1 0.608 -1.286 -5.105 0.00 0.00 +0.000 HD ENDBRANCH 20 26 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2026 REMARK Name = DCSD002254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.434 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 3 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 4 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.235 N ATOM 5 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 6 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.063 C ATOM 7 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.137 C ATOM 8 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.127 C BRANCH 5 9 ATOM 9 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 10 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 5 9 BRANCH 7 12 ATOM 12 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.359 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.322 -0.825 -2.621 0.00 0.00 +0.093 C ATOM 14 C LIG 1 -3.774 -2.111 -1.932 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -3.039 -1.079 -4.100 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -4.368 0.278 -2.456 0.00 0.00 +0.030 C ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 3.023 4.669 3.075 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.311 4.581 1.710 0.00 0.00 -0.000 A ATOM 20 C LIG 1 3.720 3.358 1.202 0.00 0.00 -0.004 A ATOM 21 C LIG 1 3.839 2.232 2.047 0.00 0.00 -0.015 A ATOM 22 C LIG 1 4.312 1.021 1.255 0.00 0.00 +0.088 C ATOM 23 C LIG 1 4.429 1.602 -0.147 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.827 0.964 -1.311 0.00 0.00 -0.004 A ATOM 25 C LIG 1 4.869 1.710 -2.490 0.00 0.00 -0.000 A ATOM 26 C LIG 1 4.520 3.071 -2.492 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.124 3.712 -1.314 0.00 0.00 -0.000 A ATOM 28 C LIG 1 3.561 2.317 3.402 0.00 0.00 -0.004 A ATOM 29 C LIG 1 4.082 2.972 -0.144 0.00 0.00 -0.004 A ATOM 30 C LIG 1 3.148 3.549 3.913 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 2027 REMARK Name = DCSD002255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.406 C ATOM 2 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.234 N ATOM 4 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.174 C ATOM 7 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.130 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 9 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 4 8 BRANCH 6 11 ATOM 11 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -2.395 -1.308 -2.164 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.429 OA BRANCH 13 14 ATOM 14 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.237 C BRANCH 14 18 ATOM 15 C LIG 1 6.105 3.125 1.135 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.316 2.945 2.272 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.416 1.881 2.334 0.00 0.00 -0.001 A ATOM 18 C LIG 1 4.305 0.998 1.260 0.00 0.00 +0.021 A ATOM 19 C LIG 1 5.094 1.178 0.124 0.00 0.00 -0.001 A ATOM 20 C LIG 1 5.994 2.241 0.062 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2028 REMARK Name = DCSD002256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.815 1.633 7.793 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.613 6.939 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -7.229 1.664 7.856 0.00 0.00 +0.089 A ATOM 20 C LIG 1 -6.003 2.174 8.283 0.00 0.00 +0.018 A BRANCH 19 21 ATOM 21 N LIG 1 -8.432 2.209 8.352 0.00 0.00 -0.128 N ATOM 22 H LIG 1 -9.303 1.804 8.074 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -8.391 2.929 9.045 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2029 REMARK Name = DCSD002257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.964 -7.053 0.222 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.338 -7.375 -0.941 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.223 -7.609 1.328 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.537 -4.715 1.291 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -6.821 -4.066 0.860 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -8.042 -4.585 1.289 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -9.235 -3.983 0.889 0.00 0.00 +0.018 A ATOM 28 C LIG 1 -9.207 -2.862 0.059 0.00 0.00 +0.089 A ATOM 29 C LIG 1 -7.986 -2.343 -0.370 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -6.793 -2.945 0.030 0.00 0.00 -0.003 A BRANCH 28 31 ATOM 31 N LIG 1 -10.413 -2.252 -0.344 0.00 0.00 -0.128 N ATOM 32 H LIG 1 -11.280 -2.606 0.009 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 -10.379 -1.421 -0.898 0.00 0.00 +0.000 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2030 REMARK Name = DCSD002258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.815 1.633 7.793 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.613 6.939 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -7.229 1.664 7.856 0.00 0.00 +0.089 A ATOM 20 C LIG 1 -6.003 2.174 8.283 0.00 0.00 +0.018 A BRANCH 19 21 ATOM 21 N LIG 1 -8.432 2.209 8.352 0.00 0.00 -0.128 N ATOM 22 H LIG 1 -9.303 1.804 8.074 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -8.391 2.929 9.045 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2031 REMARK Name = DCSD002259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.631 7.795 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.612 6.942 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.229 1.662 7.859 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -8.695 2.328 8.466 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -6.003 2.171 8.286 0.00 0.00 +0.011 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2032 REMARK Name = DCSD002260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.427 -2.384 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.011 A ATOM 6 C LIG 1 2.431 -4.481 -4.638 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 2.167 -4.616 -6.333 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 1.351 -4.536 -3.758 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 9 10 ATOM 10 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 11 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 14 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 2033 REMARK Name = DCSD002261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.631 7.795 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.612 6.942 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.229 1.662 7.859 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -8.695 2.328 8.466 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -6.003 2.171 8.286 0.00 0.00 +0.011 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2034 REMARK Name = DCSD002262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -7.991 -10.213 -2.239 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -7.481 -10.857 -3.367 0.00 0.00 +0.058 A ATOM 29 CL LIG 1 -8.470 -11.951 -4.253 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -6.170 -10.613 -3.776 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -5.369 -9.726 -3.058 0.00 0.00 -0.003 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2035 REMARK Name = DCSD002263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.794 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -7.267 0.612 6.941 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -7.229 1.663 7.858 0.00 0.00 +0.140 A ATOM 20 F LIG 1 -8.371 2.180 8.331 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.003 2.172 8.285 0.00 0.00 +0.029 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2036 REMARK Name = DCSD002264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -7.989 -10.216 -2.237 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -7.479 -10.863 -3.362 0.00 0.00 +0.030 A ATOM 29 I LIG 1 -8.669 -12.191 -4.428 0.00 0.00 -0.043 I ATOM 30 C LIG 1 -6.168 -10.619 -3.772 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.367 -9.729 -3.055 0.00 0.00 -0.004 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2037 REMARK Name = DCSD002265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -7.989 -10.216 -2.237 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -7.479 -10.863 -3.362 0.00 0.00 +0.030 A ATOM 29 I LIG 1 -8.669 -12.191 -4.428 0.00 0.00 -0.043 I ATOM 30 C LIG 1 -6.168 -10.619 -3.772 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.367 -9.729 -3.055 0.00 0.00 -0.004 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2038 REMARK Name = DCSD002266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.964 -7.053 0.222 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.338 -7.375 -0.941 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.223 -7.609 1.328 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.537 -4.715 1.291 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -6.821 -4.066 0.860 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -8.043 -4.584 1.288 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -9.235 -3.981 0.888 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -9.206 -2.860 0.059 0.00 0.00 +0.290 A ATOM 29 C LIG 1 -7.984 -2.342 -0.370 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -6.792 -2.945 0.030 0.00 0.00 +0.002 A BRANCH 28 31 ATOM 31 N LIG 1 -10.420 -2.247 -0.349 0.00 0.00 +0.081 N ATOM 32 O LIG 1 -11.508 -2.729 0.048 0.00 0.00 +0.042 OA ATOM 33 O LIG 1 -10.371 -1.239 -1.096 0.00 0.00 -0.576 OA ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2039 REMARK Name = DCSD002267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.662 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.785 -6.772 -1.732 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.960 -7.993 0.190 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.889 -5.337 1.528 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.431 -4.007 2.056 0.00 0.00 -0.014 A ATOM 26 C LIG 1 -4.450 -3.951 3.046 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -4.025 -2.717 3.537 0.00 0.00 +0.328 A ATOM 28 C LIG 1 -4.581 -1.539 3.038 0.00 0.00 +0.264 A ATOM 29 C LIG 1 -5.562 -1.595 2.049 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -5.987 -2.829 1.558 0.00 0.00 -0.001 A BRANCH 27 31 ATOM 31 N LIG 1 -3.023 -2.678 4.546 0.00 0.00 +0.084 N ATOM 32 O LIG 1 -3.374 -2.701 5.749 0.00 0.00 +0.042 OA ATOM 33 O LIG 1 -1.819 -2.622 4.202 0.00 0.00 -0.576 OA ENDBRANCH 27 31 BRANCH 28 34 ATOM 34 O LIG 1 -4.182 -0.320 3.502 0.00 0.00 -0.280 OA ATOM 35 H LIG 1 -4.669 0.386 3.049 0.00 0.00 +0.000 HD ENDBRANCH 28 34 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2040 REMARK Name = DCSD002268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.287 -6.375 1.114 0.00 0.00 +0.069 C ATOM 2 C LIG 1 -7.610 -5.781 0.603 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -6.153 -6.045 2.613 0.00 0.00 +0.013 C ENDROOT BRANCH 1 4 ATOM 4 S LIG 1 -6.412 -8.210 0.981 0.00 0.00 -0.129 S BRANCH 4 5 ATOM 5 C LIG 1 -5.188 -8.621 2.240 0.00 0.00 +0.095 C BRANCH 5 9 ATOM 6 C LIG 1 -5.003 -12.964 2.421 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -6.215 -12.328 2.153 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -6.274 -10.935 2.095 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -5.121 -10.179 2.305 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -3.909 -10.815 2.573 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -3.850 -12.207 2.631 0.00 0.00 -0.000 A ENDBRANCH 5 9 BRANCH 5 12 ATOM 12 C LIG 1 -5.694 -7.987 3.572 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -7.058 -7.770 3.767 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -7.511 -7.203 4.958 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -6.600 -6.854 5.955 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.236 -7.072 5.761 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.783 -7.638 4.569 0.00 0.00 -0.003 A ENDBRANCH 5 12 BRANCH 5 18 ATOM 18 C LIG 1 -3.845 -7.990 1.755 0.00 0.00 -0.006 A ATOM 19 C LIG 1 -3.155 -7.101 2.580 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.955 -6.537 2.147 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.444 -6.862 0.890 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.134 -7.751 0.066 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -3.334 -8.315 0.498 0.00 0.00 -0.003 A ENDBRANCH 5 18 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.210 C BRANCH 24 25 ATOM 25 N LIG 1 -5.084 -6.212 -1.063 0.00 0.00 -0.158 N ATOM 26 H LIG 1 -5.876 -6.750 -1.400 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 -4.080 -5.904 -1.957 0.00 0.00 +0.422 C ATOM 28 O LIG 1 -3.064 -5.265 -1.702 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.372 -6.419 -3.197 0.00 0.00 -0.433 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.422 -6.178 -4.220 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 -3.468 -7.336 -5.209 0.00 0.00 +0.088 C ATOM 32 C LIG 1 -3.271 -8.688 -4.539 0.00 0.00 -0.015 A ATOM 33 C LIG 1 -4.384 -9.525 -4.783 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -5.345 -8.801 -5.586 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -6.582 -9.187 -6.078 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -7.309 -8.268 -6.840 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.799 -6.986 -7.103 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -5.553 -6.596 -6.607 0.00 0.00 -0.004 A ATOM 39 C LIG 1 -4.422 -10.814 -4.275 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -3.333 -11.262 -3.521 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.227 -10.429 -3.286 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -2.188 -9.131 -3.797 0.00 0.00 -0.004 A ATOM 43 C LIG 1 -4.839 -7.508 -5.848 0.00 0.00 -0.015 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 44 ATOM 44 C LIG 1 -4.871 -4.286 0.451 0.00 0.00 +0.385 C ATOM 45 OXT LIG 1 -3.769 -3.939 0.964 0.00 0.00 -0.244 OA ATOM 46 O LIG 1 -5.816 -3.566 0.021 0.00 0.00 -0.244 OA ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2041 REMARK Name = DCSD002269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.993 -6.615 -0.802 0.00 0.00 +0.425 C ATOM 17 O LIG 1 -1.450 -7.668 -1.115 0.00 0.00 -0.224 OA ATOM 18 N LIG 1 -3.174 -6.094 -1.293 0.00 0.00 -0.142 N ATOM 19 H LIG 1 -3.463 -5.200 -0.905 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.031 -6.651 -2.270 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -3.715 -7.875 -2.859 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -4.561 -8.424 -3.823 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -5.722 -7.749 -4.198 0.00 0.00 +0.080 A ATOM 24 C LIG 1 -6.038 -6.525 -3.609 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -5.193 -5.976 -2.645 0.00 0.00 +0.017 A BRANCH 23 26 ATOM 26 C LIG 1 -6.613 -8.328 -5.216 0.00 0.00 +0.388 C ATOM 27 O LIG 1 -7.679 -7.685 -5.545 0.00 0.00 -0.241 OA ATOM 28 O LIG 1 -6.298 -9.460 -5.744 0.00 0.00 -0.241 OA ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2042 REMARK Name = DCSD002270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -2.532 1.698 -0.618 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -4.468 1.169 -1.088 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -5.367 0.339 -1.179 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -4.597 2.490 -1.412 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -5.886 2.894 -1.887 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -6.203 2.109 -3.159 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -5.820 4.391 -2.182 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -6.918 2.605 -0.798 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.238 -0.556 -0.610 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -1.025 -1.466 -1.464 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -0.414 0.217 -0.047 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -2.988 -0.605 1.267 0.00 0.00 +0.035 C BRANCH 14 15 ATOM 15 C LIG 1 -2.551 -1.999 1.738 0.00 0.00 +0.023 C BRANCH 15 16 ATOM 16 C LIG 1 -2.765 -2.204 3.235 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 N LIG 1 -2.331 -3.500 3.678 0.00 0.00 -0.131 NA ATOM 18 H LIG 1 -2.043 -3.622 4.637 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -2.509 -4.304 3.097 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2043 REMARK Name = DCSD002271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.327 -0.036 -1.046 0.00 0.00 +0.026 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.805 -0.575 -1.916 0.00 0.00 +0.119 C BRANCH 2 5 ATOM 3 C LIG 1 2.131 -2.248 -0.633 0.00 0.00 +0.421 C ATOM 4 O LIG 1 2.792 -1.444 0.017 0.00 0.00 -0.225 OA ATOM 5 N LIG 1 1.168 -1.922 -1.571 0.00 0.00 -0.169 N ATOM 6 H LIG 1 0.686 -2.684 -2.047 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O LIG 1 2.244 -3.606 -0.533 0.00 0.00 -0.428 OA BRANCH 7 8 ATOM 8 C LIG 1 3.211 -4.084 0.408 0.00 0.00 +0.237 C BRANCH 8 12 ATOM 9 C LIG 1 3.201 -8.374 0.368 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.046 -7.671 -0.490 0.00 0.00 -0.000 A ATOM 11 C LIG 1 4.050 -6.276 -0.476 0.00 0.00 -0.001 A ATOM 12 C LIG 1 3.207 -5.585 0.395 0.00 0.00 +0.021 A ATOM 13 C LIG 1 2.362 -6.289 1.252 0.00 0.00 -0.001 A ATOM 14 C LIG 1 2.359 -7.684 1.239 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 CA LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C BRANCH 16 17 ATOM 17 N LIG 1 -2.320 -0.443 1.162 0.00 0.00 -0.159 N ATOM 18 H LIG 1 -1.884 0.377 1.573 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -2.499 -1.553 1.959 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -3.008 -2.613 1.608 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.021 -1.300 3.214 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.141 -2.372 4.156 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -3.622 -2.709 4.322 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.547 -1.891 5.478 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.365 -3.576 3.624 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -3.188 1.045 -0.573 0.00 0.00 +0.384 C ATOM 27 OXT LIG 1 -3.616 1.709 0.416 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -3.092 1.391 -1.783 0.00 0.00 -0.244 OA ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 11 ENDMDL MODEL 2044 REMARK Name = DCSD002272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.689 -1.373 4.755 0.00 0.00 -0.214 N ATOM 2 C LIG 1 -1.098 -1.390 3.471 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -1.473 -2.061 2.513 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -5.072 -3.798 5.547 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -4.904 -2.591 6.226 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.791 -1.793 5.966 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.845 -2.201 5.026 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -3.012 -3.408 4.346 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -4.126 -4.207 4.607 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -1.137 -0.519 5.817 0.00 0.00 +0.215 C BRANCH 10 11 ATOM 11 C LIG 1 -0.735 -1.459 6.942 0.00 0.00 +0.385 C ATOM 12 O LIG 1 -1.304 -1.246 8.049 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 0.128 -2.328 6.632 0.00 0.00 -0.244 OA ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 2 14 ATOM 14 O LIG 1 0.009 -0.578 3.389 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 0.696 -0.557 2.136 0.00 0.00 +0.138 C ATOM 16 C LIG 1 1.191 -1.970 1.829 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.873 0.406 2.273 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.273 -0.073 1.059 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 5 ENDMDL MODEL 2045 REMARK Name = DCSD002273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD GLN A 1 -0.358 1.301 -3.868 0.00 0.00 +0.242 C ATOM 2 OE1 GLN A 1 -0.808 2.231 -4.519 0.00 0.00 -0.273 OA ATOM 3 N GLN A 1 -0.961 0.655 -2.793 0.00 0.00 -0.196 N ATOM 4 H GLN A 1 -1.875 0.911 -2.432 0.00 0.00 +0.000 HD ATOM 5 CA GLN A 1 -0.134 -0.367 -2.218 0.00 0.00 +0.198 C ATOM 6 CB GLN A 1 0.900 -0.643 -3.293 0.00 0.00 +0.043 C ATOM 7 CG GLN A 1 0.998 0.671 -4.068 0.00 0.00 +0.089 C ENDROOT BRANCH 5 8 ATOM 8 C GLN A 1 0.462 0.211 -0.975 0.00 0.00 +0.384 C ATOM 9 OXT GLN A 1 0.145 -0.386 0.092 0.00 0.00 -0.244 OA ATOM 10 O GLN A 1 1.203 1.218 -1.150 0.00 0.00 -0.244 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 2046 REMARK Name = DCSD002274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 0.106 -1.168 0.00 0.00 +0.411 C ATOM 2 O LIG 1 -1.584 -0.404 -1.616 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.018 -0.191 0.091 0.00 0.00 -0.186 N ATOM 4 C LIG 1 -0.669 -1.137 0.980 0.00 0.00 +0.189 C ATOM 5 C LIG 1 0.415 -1.527 1.964 0.00 0.00 +0.042 C ATOM 6 C LIG 1 1.296 -0.289 2.051 0.00 0.00 +0.088 C ATOM 7 C LIG 1 1.152 0.343 0.687 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.913 1.190 0.242 0.00 0.00 -0.274 OA ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -1.818 -0.513 1.751 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -2.933 -1.087 1.599 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 -1.516 0.498 2.443 0.00 0.00 -0.244 OA ENDBRANCH 4 9 BRANCH 1 12 ATOM 12 O LIG 1 0.186 1.034 -1.844 0.00 0.00 -0.429 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.295 1.400 -3.142 0.00 0.00 +0.237 C BRANCH 13 17 ATOM 14 C LIG 1 2.356 4.311 -4.848 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.581 2.951 -5.064 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.719 2.005 -4.509 0.00 0.00 -0.001 A ATOM 17 C LIG 1 0.632 2.418 -3.739 0.00 0.00 +0.021 A ATOM 18 C LIG 1 0.407 3.778 -3.523 0.00 0.00 -0.001 A ATOM 19 C LIG 1 1.270 4.724 -4.077 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2047 REMARK Name = DCSD002276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.335 C ATOM 2 O LIG 1 0.263 -0.345 2.035 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -1.151 -0.380 3.849 0.00 0.00 -0.443 OA ATOM 4 C LIG 1 -2.254 -0.052 2.997 0.00 0.00 +0.256 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.198 C BRANCH 5 6 ATOM 6 N LIG 1 2.446 -0.978 3.570 0.00 0.00 -0.205 NA ATOM 7 H LIG 1 2.711 -0.100 3.109 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 3.493 -1.323 4.534 0.00 0.00 +0.108 C ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 2048 REMARK Name = DCSD002277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.645 -1.735 -0.624 0.00 0.00 -0.434 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.202 -1.736 0.673 0.00 0.00 +0.406 C ATOM 3 O LIG 1 -2.887 -2.124 1.617 0.00 0.00 -0.226 OA ATOM 4 N LIG 1 -0.890 -1.252 0.791 0.00 0.00 -0.233 N ATOM 5 C LIG 1 -0.183 -1.388 2.066 0.00 0.00 +0.186 C ATOM 6 C LIG 1 0.643 -0.147 2.394 0.00 0.00 +0.058 C ATOM 7 C LIG 1 1.493 0.302 1.235 0.00 0.00 -0.022 A ATOM 8 C LIG 1 1.112 -0.001 -0.081 0.00 0.00 -0.006 A ATOM 9 C LIG 1 1.905 0.451 -1.147 0.00 0.00 -0.003 A ATOM 10 C LIG 1 3.054 1.203 -0.907 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.422 1.514 0.399 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.642 1.070 1.466 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -0.127 -0.802 -0.381 0.00 0.00 +0.124 C BRANCH 5 14 ATOM 14 C LIG 1 0.722 -2.609 2.102 0.00 0.00 +0.383 C ATOM 15 O LIG 1 0.337 -3.576 1.387 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 1.741 -2.503 2.840 0.00 0.00 -0.244 OA ENDBRANCH 5 14 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -3.975 -2.221 -0.836 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 -3.754 1.679 -4.137 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.023 0.555 -4.535 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -3.264 -0.648 -3.891 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -4.229 -0.732 -2.861 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -4.297 -2.150 -2.313 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -3.261 -2.860 -3.174 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -2.874 -4.190 -3.131 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -1.887 -4.617 -4.020 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -1.301 -3.719 -4.929 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.690 -2.377 -4.965 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -4.951 0.380 -2.460 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.671 -1.953 -4.083 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -4.708 1.592 -3.109 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 2049 REMARK Name = DCSD002278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.829 0.102 4.672 0.00 0.00 -0.168 N ATOM 2 H LIG 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.080 0.698 5.079 0.00 0.00 +0.131 C BRANCH 5 6 ATOM 6 C LIG 1 -4.259 -0.230 4.833 0.00 0.00 +0.138 C BRANCH 6 7 ATOM 7 C LIG 1 -4.221 -1.592 5.537 0.00 0.00 +0.367 C ATOM 8 O LIG 1 -3.675 -1.625 6.674 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 -4.747 -2.531 4.873 0.00 0.00 -0.246 OA ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 5 ENDMDL MODEL 2050 REMARK Name = DCSD002279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 3 H ARG A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -2.953 4.643 1.064 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.671 5.482 -1.192 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.349 4.579 -0.874 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 12 OXT ARG A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 13 O ARG A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 CG ARG A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 CD ARG A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 16 17 ATOM 17 NE ARG A 1 1.167 -1.911 -1.724 0.00 0.00 -0.086 N ATOM 18 HE ARG A 1 1.203 -1.035 -1.182 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 CZ ARG A 1 2.290 -2.184 -2.531 0.00 0.00 +0.535 C ATOM 20 NH2 ARG A 1 2.332 -3.344 -3.297 0.00 0.00 +0.135 N ATOM 21 HH21 ARG A 1 1.562 -4.009 -3.289 0.00 0.00 +0.000 HD ATOM 22 HH22 ARG A 1 3.134 -3.558 -3.886 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 NH1 ARG A 1 3.367 -1.304 -2.574 0.00 0.00 +0.135 N ATOM 24 HH11 ARG A 1 4.185 -1.483 -3.150 0.00 0.00 +0.000 HD ATOM 25 HH12 ARG A 1 3.363 -0.447 -2.026 0.00 0.00 +0.000 HD ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 2051 REMARK Name = DCSD002280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C BRANCH 2 3 ATOM 3 N UNK A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.421 C ATOM 6 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA BRANCH 5 7 ATOM 7 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.138 C ATOM 9 C UNK A 0 -2.953 4.643 1.064 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -3.671 5.482 -1.192 0.00 0.00 +0.044 C ATOM 11 C UNK A 0 -1.349 4.579 -0.874 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 2 3 BRANCH 2 12 ATOM 12 C UNK A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 13 O UNK A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 14 O UNK A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 2 12 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C UNK A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 C UNK A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 16 17 ATOM 17 N UNK A 1 1.167 -1.911 -1.724 0.00 0.00 -0.084 N ATOM 18 H UNK A 1 1.174 -1.014 -1.218 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C UNK A 1 2.321 -2.213 -2.483 0.00 0.00 +0.568 C ATOM 20 N UNK A 1 2.380 -3.413 -3.197 0.00 0.00 +0.138 N ATOM 21 H UNK A 1 3.190 -3.669 -3.755 0.00 0.00 +0.000 HD ATOM 22 H UNK A 1 1.604 -4.071 -3.178 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 N UNK A 1 3.428 -1.355 -2.558 0.00 0.00 +0.272 N ATOM 24 H UNK A 1 4.225 -1.640 -3.125 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 N UNK A 1 3.560 -0.050 -1.881 0.00 0.00 +0.276 N ATOM 26 O UNK A 1 4.626 0.538 -2.088 0.00 0.00 +0.087 OA ATOM 27 O UNK A 1 2.626 0.347 -1.180 0.00 0.00 -0.539 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 11 ENDMDL MODEL 2052 REMARK Name = DCSD002281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.172 -1.934 -1.514 0.00 0.00 -0.088 N ATOM 2 H UNK A 1 0.698 -2.391 -0.722 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK A 1 2.158 -2.691 -2.188 0.00 0.00 +0.520 C ATOM 4 N UNK A 1 2.836 -2.134 -3.273 0.00 0.00 +0.134 N ATOM 5 H UNK A 1 3.551 -2.646 -3.783 0.00 0.00 +0.000 HD ATOM 6 H UNK A 1 2.631 -1.188 -3.588 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK A 1 2.491 -3.997 -1.806 0.00 0.00 +0.071 N ATOM 8 H UNK A 1 3.209 -4.496 -2.327 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S UNK A 1 1.779 -4.825 -0.491 0.00 0.00 +0.156 S ATOM 10 O UNK A 1 0.411 -4.349 -0.427 0.00 0.00 -0.132 OA ATOM 11 O UNK A 1 2.091 -6.224 -0.700 0.00 0.00 -0.132 OA BRANCH 9 17 ATOM 12 C UNK A 1 2.799 -2.852 2.878 0.00 0.00 -0.003 A ATOM 13 C UNK A 1 3.915 -3.563 3.321 0.00 0.00 -0.022 A ATOM 14 C UNK A 1 4.615 -3.149 4.571 0.00 0.00 +0.031 C ATOM 15 C UNK A 1 4.375 -4.661 2.594 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 3.721 -5.047 1.425 0.00 0.00 +0.021 A ATOM 17 C UNK A 1 2.605 -4.336 0.982 0.00 0.00 +0.144 A ATOM 18 C UNK A 1 2.145 -3.238 1.709 0.00 0.00 +0.021 A ENDBRANCH 9 17 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C UNK A 1 0.816 -0.594 -1.890 0.00 0.00 +0.220 C BRANCH 19 20 ATOM 20 C UNK A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 20 21 ATOM 21 C UNK A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C UNK A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.201 C BRANCH 22 23 ATOM 23 N UNK A 1 -2.350 -0.395 1.143 0.00 0.00 -0.159 N ATOM 24 H UNK A 1 -1.918 0.431 1.543 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -2.541 -1.490 1.959 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -3.047 -2.555 1.623 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -2.080 -1.212 3.215 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -2.214 -2.265 4.176 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -3.698 -2.596 4.330 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -1.637 -1.758 5.497 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -1.433 -3.480 3.679 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -3.193 1.059 -0.633 0.00 0.00 +0.384 C ATOM 33 O UNK A 1 -3.632 1.742 0.337 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -3.079 1.380 -1.849 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12 ENDMDL MODEL 2053 REMARK Name = DCSD002282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.172 -1.934 -1.514 0.00 0.00 -0.088 N ATOM 2 H UNK A 1 0.698 -2.391 -0.722 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK A 1 2.158 -2.691 -2.188 0.00 0.00 +0.520 C ATOM 4 N UNK A 1 2.836 -2.134 -3.273 0.00 0.00 +0.134 N ATOM 5 H UNK A 1 3.551 -2.646 -3.783 0.00 0.00 +0.000 HD ATOM 6 H UNK A 1 2.631 -1.188 -3.588 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK A 1 2.491 -3.997 -1.806 0.00 0.00 +0.071 N ATOM 8 H UNK A 1 3.209 -4.496 -2.327 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S UNK A 1 1.779 -4.825 -0.491 0.00 0.00 +0.156 S ATOM 10 O UNK A 1 0.411 -4.349 -0.427 0.00 0.00 -0.132 OA ATOM 11 O UNK A 1 2.091 -6.224 -0.700 0.00 0.00 -0.132 OA BRANCH 9 17 ATOM 12 C UNK A 1 2.799 -2.852 2.878 0.00 0.00 -0.003 A ATOM 13 C UNK A 1 3.915 -3.563 3.321 0.00 0.00 -0.022 A ATOM 14 C UNK A 1 4.615 -3.149 4.571 0.00 0.00 +0.031 C ATOM 15 C UNK A 1 4.375 -4.661 2.594 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 3.721 -5.047 1.425 0.00 0.00 +0.021 A ATOM 17 C UNK A 1 2.605 -4.336 0.982 0.00 0.00 +0.144 A ATOM 18 C UNK A 1 2.145 -3.238 1.709 0.00 0.00 +0.021 A ENDBRANCH 9 17 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C UNK A 1 0.816 -0.594 -1.890 0.00 0.00 +0.220 C BRANCH 19 20 ATOM 20 C UNK A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 20 21 ATOM 21 C UNK A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C UNK A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.201 C BRANCH 22 23 ATOM 23 N UNK A 1 -2.350 -0.395 1.143 0.00 0.00 -0.159 N ATOM 24 H UNK A 1 -1.918 0.431 1.543 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -2.541 -1.490 1.959 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -3.047 -2.555 1.623 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -2.080 -1.212 3.215 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -2.214 -2.265 4.176 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -3.698 -2.596 4.330 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -1.637 -1.758 5.497 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -1.433 -3.480 3.679 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -3.193 1.059 -0.633 0.00 0.00 +0.384 C ATOM 33 O UNK A 1 -3.632 1.742 0.337 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -3.079 1.380 -1.849 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12 ENDMDL MODEL 2054 REMARK Name = DCSD002283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.366 -0.390 -0.695 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.658 -0.796 -1.624 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.512 -0.246 -1.665 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.548 -1.889 -2.462 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.416 -2.645 -2.526 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.680 -2.009 -3.217 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.703 -3.107 -4.137 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -0.547 -2.941 -5.122 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.043 -3.066 -4.869 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.562 -4.407 -3.346 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.323 0.503 -1.460 0.00 0.00 +0.342 C ATOM 12 O LIG 1 0.999 1.290 -2.341 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 2.606 0.309 -0.954 0.00 0.00 -0.423 OA BRANCH 13 18 ATOM 14 C LIG 1 4.825 3.149 -1.756 0.00 0.00 +0.078 A ATOM 15 C LIG 1 5.489 2.656 -2.879 0.00 0.00 +0.290 A ATOM 16 C LIG 1 5.193 1.381 -3.361 0.00 0.00 +0.078 A ATOM 17 C LIG 1 4.232 0.599 -2.720 0.00 0.00 +0.044 A ATOM 18 C LIG 1 3.568 1.092 -1.596 0.00 0.00 +0.149 A ATOM 19 C LIG 1 3.865 2.367 -1.114 0.00 0.00 +0.044 A BRANCH 15 20 ATOM 20 N LIG 1 6.467 3.452 -3.533 0.00 0.00 +0.081 N ATOM 21 O LIG 1 7.053 2.989 -4.542 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 6.719 4.596 -3.083 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 -0.206 0.354 0.508 0.00 0.00 +0.122 C BRANCH 23 24 ATOM 24 C LIG 1 -0.806 -0.572 1.552 0.00 0.00 +0.263 C ATOM 25 O LIG 1 -0.811 -1.796 1.464 0.00 0.00 -0.272 OA ATOM 26 N LIG 1 -1.344 0.120 2.616 0.00 0.00 -0.088 N ATOM 27 H LIG 1 -1.780 -0.369 3.390 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 -1.304 1.135 2.625 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9 ENDMDL MODEL 2055 REMARK Name = DCSD002284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.955 -0.530 -0.007 0.00 0.00 +0.135 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 1.335 3.627 1.219 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 1.096 3.313 -0.119 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 0.975 1.980 -0.512 0.00 0.00 -0.002 A ATOM 5 C UNK A 1 1.092 0.961 0.433 0.00 0.00 +0.003 A ATOM 6 C UNK A 1 1.331 1.275 1.771 0.00 0.00 -0.002 A ATOM 7 C UNK A 1 1.452 2.608 2.164 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 1.888 -1.505 0.779 0.00 0.00 +0.003 A ATOM 9 C UNK A 1 1.496 -2.827 0.988 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 2.328 -3.699 1.690 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 3.553 -3.248 2.182 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 3.945 -1.926 1.973 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 3.113 -1.054 1.271 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -0.562 -0.870 0.125 0.00 0.00 +0.003 A ATOM 15 C UNK A 1 -1.062 -1.376 1.325 0.00 0.00 -0.002 A ATOM 16 C UNK A 1 -2.418 -1.680 1.444 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -3.275 -1.479 0.361 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 -2.775 -0.974 -0.839 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -1.419 -0.669 -0.957 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N UNK A 1 1.378 -0.679 -1.381 0.00 0.00 -0.196 N ATOM 21 H UNK A 1 0.693 -1.026 -2.046 0.00 0.00 +0.000 HD ATOM 22 C UNK A 1 2.655 -0.367 -1.823 0.00 0.00 +0.244 C ATOM 23 O UNK A 1 3.563 0.065 -1.118 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C UNK A 1 2.813 -0.640 -3.311 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C UNK A 1 2.599 -2.107 -3.685 0.00 0.00 +0.210 C BRANCH 25 26 ATOM 26 N UNK A 1 1.185 -2.417 -3.651 0.00 0.00 -0.158 N ATOM 27 H UNK A 1 0.529 -1.686 -3.904 0.00 0.00 +0.000 HD ATOM 28 C UNK A 0 0.682 -3.648 -3.294 0.00 0.00 +0.421 C ATOM 29 O UNK A 0 1.345 -4.627 -2.965 0.00 0.00 -0.225 OA BRANCH 28 30 ATOM 30 O UNK A 0 -0.682 -3.623 -3.361 0.00 0.00 -0.441 OA BRANCH 30 31 ATOM 31 C UNK A 0 -1.347 -4.843 -3.015 0.00 0.00 +0.138 C ATOM 32 C UNK A 0 -0.892 -5.936 -3.981 0.00 0.00 +0.044 C ATOM 33 C UNK A 0 -2.849 -4.601 -3.147 0.00 0.00 +0.044 C ATOM 34 C UNK A 0 -0.984 -5.203 -1.575 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C UNK A 1 3.186 -2.522 -5.048 0.00 0.00 +0.385 C ATOM 36 O UNK A 1 4.034 -3.460 -4.987 0.00 0.00 -0.244 OA ATOM 37 O UNK A 1 2.760 -1.896 -6.058 0.00 0.00 -0.244 OA ENDBRANCH 25 35 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 2056 REMARK Name = DCSD002285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.959 -7.668 5.915 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.286 -6.775 8.164 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.357 -6.747 6.264 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.208 -2.513 4.160 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.208 -1.226 2.562 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.427 -1.240 4.125 0.00 0.00 +0.320 C ATOM 16 O LIG 1 -0.802 -0.088 3.951 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 0.312 -1.690 5.183 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 0.661 -0.700 6.156 0.00 0.00 +0.235 C BRANCH 18 22 ATOM 19 C LIG 1 2.962 -2.549 9.269 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.603 -2.009 8.155 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.855 -1.408 7.143 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.466 -1.347 7.245 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.824 -1.887 8.360 0.00 0.00 -0.001 A ATOM 24 C LIG 1 1.572 -2.488 9.372 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2057 REMARK Name = DCSD002286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.395 0.355 7.725 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.295 1.603 7.480 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -1.288 1.570 7.273 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.322 2.834 7.511 0.00 0.00 +0.421 C ATOM 5 O LIG 1 1.509 3.037 7.744 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -0.593 3.812 7.239 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.092 5.154 7.237 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.469 5.466 8.624 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.260 6.081 6.909 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.998 5.263 6.172 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.549 -0.628 8.445 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -1.480 -0.073 9.100 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -0.298 -1.857 8.302 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.991 -0.164 6.415 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.064 -0.550 5.400 0.00 0.00 +0.319 C ATOM 16 O LIG 1 -0.599 -1.647 5.322 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.307 0.516 4.576 0.00 0.00 -0.452 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.272 0.298 3.548 0.00 0.00 +0.169 C ATOM 19 C LIG 1 -0.894 1.147 2.334 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.058 2.643 2.603 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.459 2.974 3.109 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.827 2.142 4.334 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.668 0.645 4.066 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2058 REMARK Name = DCSD002287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.848 -4.021 5.188 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.804 -3.973 5.447 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.325 -3.685 5.063 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.087 -4.587 6.634 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 0.041 -4.899 7.460 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.956 -5.852 6.694 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.488 -5.565 8.728 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.769 -3.599 7.799 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.174 -3.698 2.630 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -2.795 -4.333 1.603 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.344 -3.501 3.060 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -2.088 -1.576 3.645 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -2.002 -0.822 2.335 0.00 0.00 +0.320 C ATOM 16 O LIG 1 -1.445 -1.227 1.323 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.628 0.384 2.476 0.00 0.00 -0.444 OA ATOM 18 C LIG 1 -2.613 1.225 1.318 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2059 REMARK Name = DCSD002288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.959 -7.668 5.915 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.286 -6.775 8.164 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.357 -6.747 6.264 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.130 -2.555 2.532 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.288 -1.190 4.157 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.610 -1.821 1.787 0.00 0.00 +0.319 C ATOM 16 O LIG 1 -1.215 -2.244 0.813 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 0.263 -0.770 1.793 0.00 0.00 -0.456 OA BRANCH 17 18 ATOM 18 C LIG 1 0.464 -0.129 0.529 0.00 0.00 +0.136 C ATOM 19 C LIG 1 1.030 -1.155 -0.452 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.455 1.012 0.744 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -0.879 0.411 0.039 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2060 REMARK Name = DCSD002289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.208 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.159 N ATOM 3 H LIG 1 2.156 2.360 -3.436 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.674 1.286 -4.392 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.210 0.232 -4.814 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.062 2.503 -4.504 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.208 2.504 -5.165 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.014 1.991 -6.591 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.719 3.943 -5.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.163 1.601 -4.386 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.338 C ATOM 12 O LIG 1 3.001 -1.409 -1.799 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 1.398 0.212 -1.504 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 0.990 -0.416 -0.284 0.00 0.00 +0.235 C BRANCH 14 18 ATOM 15 C LIG 1 -2.240 1.826 1.434 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.508 0.787 0.542 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -1.458 0.059 -0.017 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -0.140 0.368 0.317 0.00 0.00 +0.021 A ATOM 19 C LIG 1 0.129 1.406 1.209 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -0.921 2.135 1.768 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 4.235 0.789 -3.470 0.00 0.00 +0.147 C BRANCH 21 22 ATOM 22 C LIG 1 4.707 1.806 -2.420 0.00 0.00 +0.367 C ATOM 23 O LIG 1 3.832 2.260 -1.633 0.00 0.00 -0.246 OA ATOM 24 O LIG 1 5.944 2.069 -2.478 0.00 0.00 -0.246 OA ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9 ENDMDL MODEL 2061 REMARK Name = DCSD002290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.191 -3.798 2.631 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.238 -2.975 3.198 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.206 -1.976 3.028 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -2.275 -3.473 3.955 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -2.450 -4.652 4.245 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.094 -2.450 4.341 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.223 -2.821 5.140 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -5.094 -3.783 4.334 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -4.994 -1.544 5.467 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -3.716 -3.485 6.419 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 0.253 -3.314 1.235 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -0.592 -2.623 0.599 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 1.427 -3.640 0.897 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.931 -4.040 3.645 0.00 0.00 +0.093 C BRANCH 14 15 ATOM 15 S UNK A 1 1.930 -2.570 3.984 0.00 0.00 -0.115 S BRANCH 15 16 ATOM 16 C UNK A 1 3.128 -3.291 5.132 0.00 0.00 +0.173 C BRANCH 16 19 ATOM 17 C UNK A 1 3.322 -3.882 7.532 0.00 0.00 +0.243 C ATOM 18 O UNK A 1 4.472 -4.308 7.470 0.00 0.00 -0.273 OA ATOM 19 N UNK A 1 2.591 -3.374 6.472 0.00 0.00 -0.193 N ATOM 20 H UNK A 1 1.643 -3.049 6.641 0.00 0.00 +0.000 HD ATOM 21 C UNK A 1 2.544 -3.862 8.820 0.00 0.00 +0.097 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2062 REMARK Name = DCSD002291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.859 -0.677 4.018 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.598 0.526 5.120 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.402 1.447 5.907 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.390 -0.233 4.556 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.727 0.098 4.933 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.007 1.541 4.513 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.663 -0.864 4.204 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.860 -0.064 6.446 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -4.112 0.750 3.931 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -3.634 0.721 2.761 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -5.323 0.787 4.292 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -3.578 0.092 6.396 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 S UNK A 1 -4.161 -1.629 6.237 0.00 0.00 -0.133 S BRANCH 15 16 ATOM 16 C UNK A 1 -4.685 -1.879 7.947 0.00 0.00 +0.084 C BRANCH 16 20 ATOM 17 C UNK A 1 -6.273 -5.816 8.594 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 -4.986 -5.501 9.033 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -4.471 -4.222 8.822 0.00 0.00 -0.003 A ATOM 20 C UNK A 1 -5.242 -3.258 8.174 0.00 0.00 -0.011 A ATOM 21 C UNK A 1 -6.528 -3.572 7.735 0.00 0.00 -0.003 A ATOM 22 C UNK A 1 -7.043 -4.851 7.946 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2063 REMARK Name = DCSD002292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.859 -0.677 4.018 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.598 0.526 5.120 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.402 1.447 5.907 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.390 -0.233 4.556 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.727 0.098 4.933 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.007 1.541 4.513 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.663 -0.864 4.204 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.860 -0.064 6.446 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -4.112 0.750 3.931 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -3.634 0.721 2.761 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -5.323 0.787 4.292 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -3.578 0.092 6.396 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 S UNK A 1 -4.161 -1.629 6.237 0.00 0.00 -0.133 S BRANCH 15 16 ATOM 16 C UNK A 1 -4.685 -1.879 7.947 0.00 0.00 +0.084 C BRANCH 16 22 ATOM 17 C UNK A 1 -7.044 -4.849 7.943 0.00 0.00 -0.005 A ATOM 18 C UNK A 1 -6.274 -5.816 8.591 0.00 0.00 -0.022 A ATOM 19 C UNK A 1 -6.825 -7.183 8.814 0.00 0.00 +0.031 C ATOM 20 C UNK A 1 -4.988 -5.503 9.030 0.00 0.00 -0.005 A ATOM 21 C UNK A 1 -4.471 -4.224 8.821 0.00 0.00 -0.004 A ATOM 22 C UNK A 1 -5.242 -3.258 8.174 0.00 0.00 -0.011 A ATOM 23 C UNK A 1 -6.528 -3.571 7.735 0.00 0.00 -0.004 A ENDBRANCH 16 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2064 REMARK Name = DCSD002293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.859 -0.677 4.018 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.598 0.526 5.120 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.402 1.447 5.907 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.390 -0.233 4.556 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.727 0.098 4.933 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.007 1.541 4.513 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.663 -0.864 4.204 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.860 -0.064 6.446 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -4.112 0.750 3.931 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -3.634 0.721 2.761 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -5.323 0.787 4.292 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -3.578 0.092 6.396 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 S UNK A 1 -4.161 -1.629 6.237 0.00 0.00 -0.133 S BRANCH 15 16 ATOM 16 C UNK A 1 -4.099 -2.081 7.984 0.00 0.00 +0.084 C BRANCH 16 18 ATOM 17 C UNK A 1 -2.149 -3.659 8.095 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -2.705 -2.425 8.432 0.00 0.00 -0.011 A ATOM 19 C UNK A 1 -1.969 -1.511 9.186 0.00 0.00 -0.000 A ATOM 20 C UNK A 1 -0.677 -1.831 9.602 0.00 0.00 +0.037 A ATOM 21 C UNK A 1 -0.120 -3.065 9.264 0.00 0.00 +0.139 A ATOM 22 C UNK A 1 -0.857 -3.979 8.511 0.00 0.00 +0.037 A BRANCH 21 23 ATOM 23 O UNK A 1 1.140 -3.377 9.671 0.00 0.00 -0.471 OA ATOM 24 C UNK A 1 1.837 -2.396 10.439 0.00 0.00 +0.253 C ENDBRANCH 21 23 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2065 REMARK Name = DCSD002294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N GLN A 1 -0.103 -1.007 2.551 0.00 0.00 -0.159 N ATOM 3 H GLN A 1 -0.851 -1.615 2.232 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.435 0.072 3.342 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 0.352 0.893 3.802 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -1.786 0.096 3.544 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.278 1.170 4.354 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -1.641 1.065 5.739 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.795 1.019 4.447 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.909 2.493 3.683 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C GLN A 1 1.249 -1.928 0.734 0.00 0.00 +0.384 C ATOM 12 OXT GLN A 1 1.825 -1.258 -0.166 0.00 0.00 -0.244 OA ATOM 13 O GLN A 1 0.667 -3.049 0.648 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB GLN A 1 1.941 -2.211 3.188 0.00 0.00 +0.043 C BRANCH 14 15 ATOM 15 CG GLN A 1 3.394 -2.522 2.821 0.00 0.00 +0.091 C BRANCH 15 16 ATOM 16 CD GLN A 1 4.053 -3.455 3.819 0.00 0.00 +0.261 C ATOM 17 OE1 GLN A 1 3.488 -3.909 4.809 0.00 0.00 -0.272 OA ATOM 18 NE2 GLN A 1 5.361 -3.735 3.488 0.00 0.00 -0.088 N ATOM 19 HE21 GLN A 1 5.945 -4.344 4.052 0.00 0.00 +0.000 HD ATOM 20 HE22 GLN A 1 5.755 -3.317 2.651 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2066 REMARK Name = DCSD002295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.522 -0.372 -0.884 0.00 0.00 +0.135 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 1.895 3.352 0.898 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 0.692 3.318 0.193 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 0.252 2.124 -0.378 0.00 0.00 -0.002 A ATOM 5 C UNK A 1 1.015 0.964 -0.244 0.00 0.00 +0.003 A ATOM 6 C UNK A 1 2.218 0.998 0.461 0.00 0.00 -0.002 A ATOM 7 C UNK A 1 2.658 2.192 1.032 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 1.675 -1.267 -1.436 0.00 0.00 +0.003 A ATOM 9 C UNK A 1 1.534 -2.655 -1.452 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 2.564 -3.456 -1.945 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 3.736 -2.869 -2.422 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 3.877 -1.482 -2.407 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 2.847 -0.681 -1.914 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -0.344 -1.069 0.212 0.00 0.00 +0.003 A ATOM 15 C UNK A 1 0.253 -1.943 1.120 0.00 0.00 -0.002 A ATOM 16 C UNK A 1 -0.521 -2.566 2.099 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -1.891 -2.314 2.170 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 -2.488 -1.440 1.262 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -1.714 -0.817 0.283 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N UNK A 1 -0.285 -0.092 -2.048 0.00 0.00 -0.196 N ATOM 21 H UNK A 1 -1.249 -0.413 -2.063 0.00 0.00 +0.000 HD ATOM 22 C UNK A 1 0.204 0.599 -3.147 0.00 0.00 +0.242 C ATOM 23 O UNK A 1 1.346 1.039 -3.252 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C UNK A 1 -0.852 0.751 -4.228 0.00 0.00 +0.089 C BRANCH 24 25 ATOM 25 C UNK A 1 -1.357 -0.600 -4.742 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C UNK A 1 -0.275 -1.448 -5.421 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 N UNK A 1 -0.784 -2.763 -5.743 0.00 0.00 -0.159 N ATOM 28 H UNK A 1 -1.158 -2.917 -6.673 0.00 0.00 +0.000 HD ATOM 29 C UNK A 0 -0.789 -3.819 -4.857 0.00 0.00 +0.421 C ATOM 30 O UNK A 0 -0.373 -3.789 -3.704 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O UNK A 0 -1.332 -4.919 -5.458 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C UNK A 0 -1.403 -6.100 -4.651 0.00 0.00 +0.138 C ATOM 33 C UNK A 0 0.015 -6.494 -4.240 0.00 0.00 +0.044 C ATOM 34 C UNK A 0 -2.041 -7.199 -5.498 0.00 0.00 +0.044 C ATOM 35 C UNK A 0 -2.263 -5.800 -3.424 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C UNK A 1 0.432 -0.774 -6.613 0.00 0.00 +0.384 C ATOM 37 O UNK A 1 1.675 -0.588 -6.481 0.00 0.00 -0.244 OA ATOM 38 O UNK A 1 -0.308 -0.510 -7.603 0.00 0.00 -0.244 OA ENDBRANCH 26 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 11 ENDMDL MODEL 2067 REMARK Name = DCSD002296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.253 -1.033 4.805 0.00 0.00 -0.198 N ATOM 2 H UNK A 1 0.271 -1.077 5.673 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 -0.716 0.198 4.367 0.00 0.00 +0.242 C ATOM 4 O UNK A 1 -1.359 0.386 3.337 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C UNK A 1 2.086 -1.682 1.321 0.00 0.00 -0.000 A ATOM 6 C UNK A 1 1.474 -1.718 2.575 0.00 0.00 +0.001 A ATOM 7 C UNK A 1 0.161 -2.191 2.714 0.00 0.00 +0.036 A ATOM 8 C UNK A 1 -0.489 -2.257 4.072 0.00 0.00 +0.145 C ATOM 9 C UNK A 1 -1.965 -2.543 3.982 0.00 0.00 +0.036 A ATOM 10 C UNK A 1 -2.538 -2.950 2.773 0.00 0.00 +0.143 A ATOM 11 O UNK A 1 -1.823 -3.084 1.605 0.00 0.00 -0.454 OA ATOM 12 C UNK A 1 -3.901 -3.246 2.697 0.00 0.00 +0.037 A ATOM 13 C UNK A 1 -4.705 -3.126 3.829 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -4.149 -2.711 5.037 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 -2.786 -2.422 5.114 0.00 0.00 +0.001 A ATOM 16 C UNK A 1 -0.530 -2.617 1.575 0.00 0.00 +0.143 A ATOM 17 C UNK A 1 0.085 -2.587 0.320 0.00 0.00 +0.037 A ATOM 18 C UNK A 1 1.392 -2.118 0.195 0.00 0.00 +0.003 A ENDBRANCH 1 8 BRANCH 3 19 ATOM 19 C UNK A 1 -0.332 1.312 5.325 0.00 0.00 +0.089 C BRANCH 19 20 ATOM 20 C UNK A 1 -0.835 2.681 4.857 0.00 0.00 +0.043 C BRANCH 20 21 ATOM 21 C UNK A 1 -0.528 3.821 5.836 0.00 0.00 +0.202 C BRANCH 21 22 ATOM 22 N UNK A 1 -1.266 3.647 7.068 0.00 0.00 -0.159 N ATOM 23 H UNK A 1 -0.807 3.175 7.839 0.00 0.00 +0.000 HD ATOM 24 C UNK A 0 -2.559 4.088 7.253 0.00 0.00 +0.421 C ATOM 25 O UNK A 0 -3.243 4.673 6.420 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O UNK A 0 -2.974 3.776 8.517 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C UNK A 0 -4.308 4.176 8.852 0.00 0.00 +0.138 C ATOM 28 C UNK A 0 -4.403 5.696 8.736 0.00 0.00 +0.044 C ATOM 29 C UNK A 0 -4.574 3.730 10.289 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -5.277 3.493 7.889 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 31 ATOM 31 C UNK A 1 0.970 4.095 6.072 0.00 0.00 +0.384 C ATOM 32 O UNK A 1 1.267 4.587 7.198 0.00 0.00 -0.244 OA ATOM 33 O UNK A 1 1.738 3.768 5.122 0.00 0.00 -0.244 OA ENDBRANCH 21 31 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 8 ENDMDL MODEL 2068 REMARK Name = DCSD002297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.414 -0.726 1.433 0.00 0.00 +0.198 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.199 0.435 2.259 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -0.707 0.896 2.210 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.149 0.959 3.113 0.00 0.00 +0.421 C ATOM 5 O LIG 1 2.281 0.516 3.279 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.643 2.055 3.753 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.527 2.703 4.675 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.906 1.706 5.769 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.779 3.894 5.269 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.766 3.172 3.913 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.849 -1.563 1.276 0.00 0.00 +0.342 C ATOM 12 O LIG 1 -0.861 -2.643 0.692 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.945 -0.944 1.863 0.00 0.00 -0.423 OA BRANCH 13 18 ATOM 14 C LIG 1 -4.649 -3.348 2.598 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -5.480 -3.156 1.495 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -5.133 -2.227 0.514 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -3.955 -1.490 0.637 0.00 0.00 +0.044 A ATOM 18 C LIG 1 -3.124 -1.682 1.740 0.00 0.00 +0.149 A ATOM 19 C LIG 1 -3.471 -2.611 2.721 0.00 0.00 +0.044 A BRANCH 15 20 ATOM 20 N LIG 1 -6.679 -3.906 1.369 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -7.412 -3.718 0.368 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -6.972 -4.737 2.262 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 1.018 -0.357 0.073 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 0.067 0.409 -0.853 0.00 0.00 +0.091 C BRANCH 24 25 ATOM 25 C LIG 1 0.693 0.699 -2.204 0.00 0.00 +0.261 C ATOM 26 O LIG 1 1.829 0.360 -2.521 0.00 0.00 -0.272 OA ATOM 27 N LIG 1 -0.161 1.388 -3.038 0.00 0.00 -0.088 N ATOM 28 H LIG 1 0.103 1.661 -3.980 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 -1.086 1.632 -2.699 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10 ENDMDL MODEL 2069 REMARK Name = DCSD002299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.646 -2.793 -6.764 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.204 -2.514 -7.242 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.823 -2.161 -7.106 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.926 -2.387 -6.619 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.579 -1.232 -8.078 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.718 -0.493 -8.534 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -3.731 -1.473 -9.123 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.233 0.485 -9.602 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.316 0.261 -7.347 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.123 -5.157 -6.415 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.963 -6.100 -6.385 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.044 -5.142 -6.903 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -1.547 -2.925 -3.026 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.586 -3.912 -2.304 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.611 -2.138 -3.364 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.870 -2.531 -2.807 0.00 0.00 +0.235 C BRANCH 19 23 ATOM 20 C LIG 1 -6.900 0.203 -4.130 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.616 -0.939 -4.879 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -5.631 -1.828 -4.448 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -4.930 -1.575 -3.269 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -5.214 -0.433 -2.521 0.00 0.00 -0.001 A ATOM 25 C LIG 1 -6.199 0.456 -2.951 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 2070 REMARK Name = DCSD002300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.797 -2.731 -6.668 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -0.175 -2.619 -7.462 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.824 -1.824 -6.513 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.653 -1.827 -5.609 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.785 -0.908 -7.526 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.800 0.102 -7.494 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -4.165 -0.577 -7.584 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.575 1.018 -8.695 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.665 0.884 -6.189 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.017 -5.046 -6.541 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.752 -6.072 -6.562 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.120 -4.866 -7.066 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 0.531 -4.501 -3.555 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -0.792 -4.928 -2.961 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.260 -6.057 -3.019 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.369 -3.852 -2.349 0.00 0.00 -0.456 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.635 -4.101 -1.729 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -3.619 -4.567 -2.802 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.106 -2.791 -1.101 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.449 -5.175 -0.658 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2071 REMARK Name = DCSD002301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.797 -2.731 -6.668 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -0.175 -2.619 -7.462 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.824 -1.824 -6.513 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.653 -1.827 -5.609 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.785 -0.908 -7.526 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.800 0.102 -7.494 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -4.165 -0.577 -7.584 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.575 1.018 -8.695 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.665 0.884 -6.189 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.017 -5.046 -6.541 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.752 -6.072 -6.562 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.120 -4.866 -7.066 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 0.531 -4.501 -3.555 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -0.792 -4.928 -2.961 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.260 -6.057 -3.019 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.369 -3.852 -2.349 0.00 0.00 -0.456 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.635 -4.101 -1.729 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -3.619 -4.567 -2.802 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.106 -2.791 -1.101 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.449 -5.175 -0.658 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2072 REMARK Name = DCSD002302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 1.765 2.807 0.00 0.00 +0.082 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.145 0.327 0.726 0.00 0.00 +0.205 C ATOM 3 N LIG 1 0.298 0.528 -0.208 0.00 0.00 -0.223 N ATOM 4 C LIG 1 -0.925 1.139 0.304 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.493 1.205 1.748 0.00 0.00 +0.081 C ATOM 6 C LIG 1 0.523 0.173 -1.700 0.00 0.00 +0.422 C ATOM 7 O LIG 1 1.591 -0.336 -2.002 0.00 0.00 -0.223 OA ATOM 8 N LIG 1 0.701 0.731 1.962 0.00 0.00 -0.228 NA BRANCH 6 9 ATOM 9 O LIG 1 -0.522 0.479 -2.509 0.00 0.00 -0.440 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.337 0.160 -3.891 0.00 0.00 +0.138 C ATOM 11 C LIG 1 0.865 0.946 -4.415 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -1.608 0.566 -4.632 0.00 0.00 -0.087 C ATOM 13 C LIG 1 -0.099 -1.344 -4.015 0.00 0.00 +0.135 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 CA LIG 1 -2.324 0.723 3.417 0.00 0.00 +0.225 C BRANCH 14 15 ATOM 15 N LIG 1 -1.618 -0.139 4.340 0.00 0.00 -0.159 N ATOM 16 H LIG 1 -1.596 0.124 5.320 0.00 0.00 +0.001 HD ATOM 17 C LIG 1 -0.973 -1.296 3.962 0.00 0.00 +0.421 C ATOM 18 O LIG 1 -0.911 -1.744 2.822 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.404 -1.883 5.058 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 0.305 -3.103 4.815 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -0.673 -4.128 4.241 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.863 -3.585 6.153 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.438 -2.820 3.830 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 -3.550 1.344 4.112 0.00 0.00 +0.385 C ATOM 25 OXT LIG 1 -4.662 0.982 3.629 0.00 0.00 -0.244 OA ATOM 26 O LIG 1 -3.316 2.127 5.074 0.00 0.00 -0.244 OA ENDBRANCH 14 24 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2073 REMARK Name = DCSD002303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.320 -0.092 1.087 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -0.906 -0.449 0.350 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -0.461 0.018 -1.010 0.00 0.00 +0.080 C ATOM 4 N LIG 1 0.738 0.518 -1.022 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 1.169 0.427 0.278 0.00 0.00 +0.180 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.479 -0.325 2.524 0.00 0.00 +0.257 C BRANCH 6 7 ATOM 7 O LIG 1 0.421 -1.683 2.951 0.00 0.00 -0.327 OA BRANCH 7 8 ATOM 8 C LIG 1 0.590 -1.799 4.357 0.00 0.00 +0.171 C BRANCH 8 12 ATOM 9 C LIG 1 0.389 -5.941 5.455 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.616 -5.366 5.124 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.681 -4.019 4.768 0.00 0.00 -0.002 A ATOM 12 C LIG 1 0.519 -3.248 4.741 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.708 -3.823 5.072 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -0.773 -5.170 5.428 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -1.338 -0.097 -2.206 0.00 0.00 +0.081 C BRANCH 15 16 ATOM 16 CA LIG 1 -1.120 -1.398 -2.992 0.00 0.00 +0.207 C BRANCH 16 17 ATOM 17 N LIG 1 -1.743 -2.518 -2.319 0.00 0.00 -0.159 N ATOM 18 H LIG 1 -2.749 -2.500 -2.191 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.046 -3.606 -1.843 0.00 0.00 +0.421 C ATOM 20 O LIG 1 0.167 -3.772 -1.921 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.913 -4.488 -1.261 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.326 -5.675 -0.718 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.635 -6.438 -1.848 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.452 -6.512 -0.116 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.321 -5.271 0.360 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -1.611 -1.323 -4.450 0.00 0.00 +0.385 C ATOM 27 OXT LIG 1 -0.709 -1.523 -5.315 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -2.838 -1.080 -4.620 0.00 0.00 -0.244 OA ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 10 ENDMDL MODEL 2074 REMARK Name = DCSD002304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.128 0.685 0.313 0.00 0.00 -0.186 N ATOM 2 C LIG 1 1.040 0.327 -1.102 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.339 -0.279 -1.049 0.00 0.00 +0.082 C ATOM 4 N LIG 1 -0.877 -0.254 0.135 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 0.064 0.347 0.934 0.00 0.00 +0.200 C ENDROOT BRANCH 1 6 ATOM 6 S LIG 1 2.456 1.437 1.023 0.00 0.00 +0.087 S ATOM 7 O LIG 1 1.983 2.112 2.216 0.00 0.00 -0.147 OA ATOM 8 O LIG 1 3.152 2.141 -0.037 0.00 0.00 -0.147 OA BRANCH 6 14 ATOM 9 C LIG 1 5.074 -1.637 1.008 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.881 -2.206 2.268 0.00 0.00 -0.022 A ATOM 11 C LIG 1 5.676 -3.400 2.676 0.00 0.00 +0.031 C ATOM 12 C LIG 1 3.946 -1.658 3.145 0.00 0.00 -0.003 A ATOM 13 C LIG 1 3.201 -0.542 2.763 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.393 0.027 1.504 0.00 0.00 +0.128 A ATOM 15 C LIG 1 4.329 -0.521 0.627 0.00 0.00 +0.020 A ENDBRANCH 6 14 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.995 -0.845 -2.259 0.00 0.00 +0.081 C BRANCH 16 17 ATOM 17 CA LIG 1 -0.648 -2.322 -2.500 0.00 0.00 +0.207 C BRANCH 17 18 ATOM 18 N LIG 1 -0.986 -3.126 -1.346 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -1.905 -3.554 -1.313 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.129 -3.344 -0.290 0.00 0.00 +0.421 C ATOM 21 O LIG 1 1.009 -2.897 -0.185 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.738 -4.141 0.638 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 0.040 -4.453 1.800 0.00 0.00 +0.138 C ATOM 24 C LIG 1 1.298 -5.199 1.356 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.817 -5.337 2.703 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.401 -3.149 2.509 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -1.309 -2.908 -3.761 0.00 0.00 +0.385 C ATOM 28 OXT LIG 1 -0.492 -3.345 -4.623 0.00 0.00 -0.244 OA ATOM 29 O LIG 1 -2.571 -2.895 -3.794 0.00 0.00 -0.244 OA ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 8 ENDMDL MODEL 2075 REMARK Name = DCSD002305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 -0.325 2.524 0.00 0.00 +0.127 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.469 0.019 4.313 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.424 0.823 4.769 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.158 0.712 4.195 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -0.937 -0.202 3.165 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.982 -1.005 2.709 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -3.248 -0.895 3.283 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 1.454 0.770 3.052 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.548 1.996 2.393 0.00 0.00 -0.002 A ATOM 10 C LIG 1 2.421 2.977 2.866 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.198 2.731 3.998 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.104 1.505 4.657 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.232 0.525 4.184 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 1.060 -1.761 2.685 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.322 -2.063 2.172 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.843 -3.349 2.316 0.00 0.00 -0.000 A ATOM 17 C LIG 1 2.103 -4.332 2.973 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.842 -4.030 3.485 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.320 -2.744 3.341 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 0.320 -0.092 1.087 0.00 0.00 -0.301 N ATOM 21 C LIG 1 1.195 -0.711 0.075 0.00 0.00 +0.093 C ATOM 22 C LIG 1 0.548 -0.108 -1.141 0.00 0.00 +0.080 C ATOM 23 N LIG 1 -0.456 0.669 -0.866 0.00 0.00 -0.228 NA ATOM 24 C LIG 1 -0.553 0.644 0.503 0.00 0.00 +0.179 C BRANCH 22 25 ATOM 25 C LIG 1 1.038 -0.395 -2.517 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 CA LIG 1 2.069 0.627 -3.017 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 3.363 0.392 -2.413 0.00 0.00 -0.159 N ATOM 28 H LIG 1 3.822 -0.494 -2.593 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 4.006 1.306 -1.607 0.00 0.00 +0.421 C ATOM 30 O LIG 1 3.582 2.414 -1.298 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 5.203 0.791 -1.194 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C LIG 1 5.986 1.636 -0.344 0.00 0.00 +0.138 C ATOM 33 C LIG 1 6.313 2.921 -1.103 0.00 0.00 +0.044 C ATOM 34 C LIG 1 7.265 0.878 0.006 0.00 0.00 +0.044 C ATOM 35 C LIG 1 5.179 1.938 0.918 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 2.204 0.660 -4.551 0.00 0.00 +0.385 C ATOM 37 OXT LIG 1 1.941 1.783 -5.073 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 2.562 -0.414 -5.108 0.00 0.00 -0.244 OA ENDBRANCH 26 36 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 2076 REMARK Name = DCSD002306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ILE A 1 -0.720 -3.429 2.479 0.00 0.00 -0.159 N ATOM 2 H ILE A 1 -1.443 -3.232 3.164 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -0.807 -4.604 1.762 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -0.015 -4.980 0.905 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ILE A 1 0.341 -2.463 2.311 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C ILE A 1 1.604 -2.803 3.128 0.00 0.00 +0.384 C ATOM 7 OXT ILE A 1 2.340 -1.812 3.405 0.00 0.00 -0.244 OA ATOM 8 O ILE A 1 1.768 -4.022 3.416 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB ILE A 1 -0.137 -1.018 2.588 0.00 0.00 +0.031 C ATOM 10 CG2 ILE A 1 -0.420 -0.785 4.080 0.00 0.00 +0.002 C BRANCH 9 11 ATOM 11 CG1 ILE A 1 -1.384 -0.614 1.772 0.00 0.00 +0.002 C ATOM 12 CD1 ILE A 1 -1.184 -0.689 0.265 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -1.918 -5.298 2.150 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -2.137 -6.547 1.485 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -2.301 -6.280 -0.010 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -3.411 -7.159 2.064 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -0.937 -7.455 1.748 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 2077 REMARK Name = DCSD002307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ILE A 1 -0.720 -3.429 2.479 0.00 0.00 -0.159 N ATOM 2 H ILE A 1 -1.443 -3.232 3.164 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -0.807 -4.604 1.762 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -0.015 -4.980 0.905 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ILE A 1 0.341 -2.463 2.311 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C ILE A 1 1.604 -2.803 3.128 0.00 0.00 +0.384 C ATOM 7 OXT ILE A 1 2.340 -1.812 3.405 0.00 0.00 -0.244 OA ATOM 8 O ILE A 1 1.768 -4.022 3.416 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB ILE A 1 -0.137 -1.018 2.588 0.00 0.00 +0.031 C ATOM 10 CG2 ILE A 1 -0.420 -0.785 4.080 0.00 0.00 +0.002 C BRANCH 9 11 ATOM 11 CG1 ILE A 1 -1.384 -0.614 1.772 0.00 0.00 +0.002 C ATOM 12 CD1 ILE A 1 -1.184 -0.689 0.265 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -1.918 -5.298 2.150 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -2.137 -6.547 1.485 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -2.301 -6.280 -0.010 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -3.411 -7.159 2.064 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -0.937 -7.455 1.748 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 2078 REMARK Name = DCSD002308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LYS A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 3 H LYS A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 3.484 0.976 3.451 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.800 -1.164 4.573 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.055 0.323 3.545 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LYS A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 12 OXT LYS A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 13 O LYS A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 CG LYS A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 CD LYS A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.021 C BRANCH 16 17 ATOM 17 CE LYS A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 NZ LYS A 1 -2.856 -3.838 -2.688 0.00 0.00 -0.131 NA ATOM 19 HZ1 LYS A 1 -3.171 -4.681 -3.144 0.00 0.00 +0.000 HD ATOM 20 HZ2 LYS A 1 -3.527 -3.179 -2.324 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2079 REMARK Name = DCSD002309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.172 0.880 -0.097 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.915 1.815 -1.162 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.218 2.539 -1.006 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.558 1.785 -2.385 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -3.417 0.976 -2.720 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -2.095 2.797 -3.177 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.679 2.886 -4.481 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.388 1.588 -5.234 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.036 4.075 -5.193 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.184 3.101 -4.327 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.054 1.521 1.281 0.00 0.00 +0.342 C ATOM 12 O LIG 1 -2.324 0.923 2.318 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.605 2.833 1.191 0.00 0.00 -0.423 OA BRANCH 13 18 ATOM 14 C LIG 1 -0.157 4.010 4.377 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -1.238 4.707 4.916 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -2.441 4.781 4.214 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -2.563 4.156 2.973 0.00 0.00 +0.044 A ATOM 18 C LIG 1 -1.482 3.458 2.434 0.00 0.00 +0.149 A ATOM 19 C LIG 1 -0.279 3.385 3.136 0.00 0.00 +0.044 A BRANCH 15 20 ATOM 20 N LIG 1 -1.114 5.343 6.180 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -2.098 5.966 6.647 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -0.023 5.265 6.795 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 -1.284 -0.364 -0.213 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 0.214 -0.075 -0.048 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C LIG 1 1.045 -1.347 -0.229 0.00 0.00 +0.024 C BRANCH 25 26 ATOM 26 C LIG 1 2.536 -1.057 -0.103 0.00 0.00 +0.119 C BRANCH 26 27 ATOM 27 N LIG 1 2.863 -0.516 1.188 0.00 0.00 -0.169 N ATOM 28 H LIG 1 2.836 0.496 1.303 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 3.211 -1.286 2.283 0.00 0.00 +0.421 C ATOM 30 O LIG 1 3.285 -2.510 2.298 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 3.462 -0.481 3.358 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C LIG 1 3.836 -1.151 4.567 0.00 0.00 +0.138 C ATOM 33 C LIG 1 2.692 -2.075 4.984 0.00 0.00 +0.044 C ATOM 34 C LIG 1 4.077 -0.082 5.630 0.00 0.00 +0.044 C ATOM 35 C LIG 1 5.113 -1.948 4.306 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14 ENDMDL MODEL 2080 REMARK Name = DCSD002310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 3 H UNK A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 3.484 0.976 3.451 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.800 -1.164 4.573 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.055 0.323 3.545 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 12 O UNK A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C UNK A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C UNK A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.115 C BRANCH 17 20 ATOM 18 C UNK A 1 -2.364 -4.432 -0.088 0.00 0.00 +0.242 C ATOM 19 O UNK A 1 -3.464 -3.899 -0.182 0.00 0.00 -0.273 OA ATOM 20 N UNK A 1 -1.357 -4.404 -1.040 0.00 0.00 -0.205 N ATOM 21 H UNK A 1 -0.485 -4.891 -0.836 0.00 0.00 +0.000 HD ATOM 22 C UNK A 1 -2.022 -5.200 1.145 0.00 0.00 +0.096 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2081 REMARK Name = DCSD002311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 3 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 12 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 19 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD ATOM 20 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 21 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.138 C ATOM 24 C UNK A 1 -2.230 4.974 -4.039 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 -2.074 6.751 -2.271 0.00 0.00 +0.044 C ATOM 26 C UNK A 1 -4.216 5.473 -2.576 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 11 ENDMDL MODEL 2082 REMARK Name = DCSD002312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.712 -7.366 1.715 0.00 0.00 +0.421 C ATOM 2 O UNK A 1 -4.651 -7.948 2.247 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H UNK A 1 -2.957 -5.943 0.428 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 1 -2.391 -7.652 1.963 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 1 -2.135 -8.688 2.895 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 1 1.579 -5.321 3.993 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 1.793 -6.033 2.809 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 1.032 -7.167 2.577 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 0.062 -7.587 3.515 0.00 0.00 -0.015 A ATOM 11 C UNK A 1 -0.627 -8.855 3.034 0.00 0.00 +0.088 C ATOM 12 C UNK A 1 0.064 -9.091 1.698 0.00 0.00 -0.015 A ATOM 13 C UNK A 1 -0.146 -10.117 0.791 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 0.622 -10.132 -0.374 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 1.583 -9.136 -0.615 0.00 0.00 +0.000 A ATOM 16 C UNK A 1 1.795 -8.105 0.305 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -0.149 -6.887 4.692 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 1.033 -8.089 1.462 0.00 0.00 -0.004 A ATOM 19 C UNK A 1 0.618 -5.744 4.926 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.590 -6.538 -0.913 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C UNK A 1 -4.608 -6.471 -2.087 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C UNK A 1 -5.132 -7.261 -3.293 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C UNK A 1 -4.203 -7.166 -4.509 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 N UNK A 1 -3.058 -8.035 -4.354 0.00 0.00 -0.159 N ATOM 26 H UNK A 1 -3.179 -8.897 -3.833 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -1.812 -7.758 -4.875 0.00 0.00 +0.421 C ATOM 28 O UNK A 0 -1.512 -6.761 -5.525 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O UNK A 0 -0.947 -8.767 -4.559 0.00 0.00 -0.441 OA BRANCH 29 30 ATOM 30 C UNK A 0 0.394 -8.613 -5.038 0.00 0.00 +0.138 C ATOM 31 C UNK A 0 0.360 -8.542 -6.564 0.00 0.00 +0.044 C ATOM 32 C UNK A 0 1.190 -9.831 -4.575 0.00 0.00 +0.044 C ATOM 33 C UNK A 0 0.978 -7.332 -4.446 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C UNK A 1 -4.917 -7.467 -5.840 0.00 0.00 +0.384 C ATOM 35 O UNK A 1 -4.915 -6.544 -6.701 0.00 0.00 -0.244 OA ATOM 36 O UNK A 1 -5.434 -8.620 -5.906 0.00 0.00 -0.244 OA ENDBRANCH 24 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 2083 REMARK Name = DCSD002313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N MET A 1 -1.304 -0.056 -2.347 0.00 0.00 -0.159 N ATOM 2 H MET A 1 -1.804 -0.635 -1.680 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.427 -0.353 -3.687 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -0.887 0.251 -4.608 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.202 C BRANCH 5 6 ATOM 6 C MET A 1 0.117 0.643 -0.483 0.00 0.00 +0.384 C ATOM 7 OXT MET A 1 1.380 0.565 -0.490 0.00 0.00 -0.244 OA ATOM 8 O MET A 1 -0.689 0.439 0.466 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB MET A 1 -1.314 2.336 -1.779 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 CG MET A 1 -0.455 3.533 -1.369 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 SD MET A 1 -1.452 5.051 -1.315 0.00 0.00 -0.139 S ATOM 12 CE MET A 1 -2.190 4.821 0.319 0.00 0.00 +0.069 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -2.249 -1.433 -3.844 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -2.470 -1.859 -5.194 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -3.120 -0.711 -5.965 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -3.399 -3.070 -5.149 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -1.124 -2.236 -5.811 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2084 REMARK Name = DCSD002314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 3 H UNK A 1 -1.268 0.590 3.982 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.355 -1.097 5.165 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.917 -1.802 5.997 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.150 -1.392 4.588 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.463 -2.611 5.008 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 0.720 -2.534 6.512 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 1.779 -2.751 4.245 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.477 -3.769 4.674 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -3.774 1.410 3.902 0.00 0.00 +0.387 C ATOM 12 O UNK A 1 -4.582 2.332 4.204 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -3.457 0.972 2.758 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -2.882 1.532 6.339 0.00 0.00 +0.175 C BRANCH 14 15 ATOM 15 O UNK A 1 -2.059 2.664 6.082 0.00 0.00 -0.356 OA BRANCH 15 16 ATOM 16 C UNK A 1 -1.870 3.446 7.253 0.00 0.00 +0.093 C ATOM 17 C UNK A 1 -3.234 3.939 7.734 0.00 0.00 +0.030 C ATOM 18 C UNK A 1 -0.974 4.625 6.880 0.00 0.00 +0.030 C ATOM 19 C UNK A 1 -1.200 2.576 8.316 0.00 0.00 +0.030 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2085 REMARK Name = DCSD002315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 3 H LIG 1 2.033 2.240 -3.087 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.972 3.009 -4.683 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.188 2.880 -5.617 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.579 4.184 -4.337 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.250 5.319 -5.146 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.671 5.029 -6.585 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.018 6.517 -4.592 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.257 5.559 -5.057 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 12 O LIG 1 1.141 0.547 -1.514 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 0.280 -1.273 -2.624 0.00 0.00 -0.443 OA ATOM 14 C LIG 1 0.141 -1.964 -1.378 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 15 ATOM 15 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.208 C BRANCH 15 16 ATOM 16 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA BRANCH 16 17 ATOM 17 S LIG 1 4.263 -1.125 -5.091 0.00 0.00 +0.114 S ATOM 18 O LIG 1 3.861 -2.518 -5.119 0.00 0.00 -0.142 OA ATOM 19 O LIG 1 4.596 -0.408 -6.307 0.00 0.00 -0.142 OA BRANCH 17 25 ATOM 20 C LIG 1 7.051 -1.910 -2.272 0.00 0.00 -0.003 A ATOM 21 C LIG 1 7.952 -0.857 -2.433 0.00 0.00 -0.022 A ATOM 22 C LIG 1 9.160 -0.769 -1.562 0.00 0.00 +0.031 C ATOM 23 C LIG 1 7.723 0.114 -3.407 0.00 0.00 -0.003 A ATOM 24 C LIG 1 6.593 0.032 -4.221 0.00 0.00 +0.021 A ATOM 25 C LIG 1 5.692 -1.020 -4.060 0.00 0.00 +0.134 A ATOM 26 C LIG 1 5.921 -1.992 -3.085 0.00 0.00 +0.021 A ENDBRANCH 17 25 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 2086 REMARK Name = DCSD002316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.840 2.083 0.299 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 3 H LIG 1 -2.863 2.856 -1.394 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.804 0.808 -1.609 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.484 -0.309 -1.217 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.481 1.057 -2.770 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.822 -0.092 -3.554 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.533 -0.806 -3.956 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.572 0.400 -4.790 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.712 -1.007 -2.713 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.431 3.211 1.170 0.00 0.00 +0.387 C ATOM 12 OXT LIG 1 -3.000 2.813 2.228 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -2.276 4.391 0.748 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.319 2.152 0.087 0.00 0.00 +0.147 C ATOM 15 C LIG 1 0.461 2.056 1.395 0.00 0.00 +0.035 C BRANCH 14 16 ATOM 16 O LIG 1 0.092 1.090 -0.772 0.00 0.00 -0.349 OA BRANCH 16 17 ATOM 17 C LIG 1 1.317 1.396 -1.420 0.00 0.00 +0.169 C BRANCH 17 21 ATOM 18 C LIG 1 2.414 -1.884 -3.959 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.627 -0.847 -4.460 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.270 0.219 -3.634 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.701 0.249 -2.308 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.489 -0.788 -1.807 0.00 0.00 -0.002 A ATOM 23 C LIG 1 2.845 -1.854 -2.633 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2087 REMARK Name = DCSD002317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.840 2.083 0.299 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 3 H LIG 1 -2.863 2.856 -1.394 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.804 0.808 -1.609 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.484 -0.309 -1.217 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.481 1.057 -2.770 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.822 -0.092 -3.554 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.533 -0.806 -3.956 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.572 0.400 -4.790 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.712 -1.007 -2.713 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.431 3.211 1.170 0.00 0.00 +0.387 C ATOM 12 OXT LIG 1 -1.633 3.678 2.035 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.621 3.550 0.924 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.319 2.152 0.087 0.00 0.00 +0.146 C ATOM 15 C LIG 1 0.122 3.454 -0.575 0.00 0.00 +0.035 C BRANCH 14 16 ATOM 16 O LIG 1 0.345 2.028 1.344 0.00 0.00 -0.359 OA BRANCH 16 17 ATOM 17 C LIG 1 1.187 0.886 1.373 0.00 0.00 +0.093 C ATOM 18 C LIG 1 0.327 -0.358 1.154 0.00 0.00 +0.030 C ATOM 19 C LIG 1 1.856 0.842 2.745 0.00 0.00 +0.030 C ATOM 20 C LIG 1 2.233 1.026 0.268 0.00 0.00 +0.030 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2088 REMARK Name = DCSD002319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 1 2.304 -3.395 1.014 0.00 0.00 -0.159 N ATOM 3 H TRP A 1 3.146 -3.645 0.507 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 1.105 -3.917 0.581 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 0.007 -3.709 1.087 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 1.318 -4.712 -0.510 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.153 -5.327 -1.072 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -0.485 -6.221 -0.010 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 0.605 -6.157 -2.272 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.813 -4.228 -1.511 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TRP A 1 3.758 -2.776 2.881 0.00 0.00 +0.385 C ATOM 12 OXT TRP A 1 3.627 -3.229 4.056 0.00 0.00 -0.244 OA ATOM 13 O TRP A 1 4.814 -2.525 2.238 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C BRANCH 14 22 ATOM 15 CZ3 TRP A 1 -0.389 -0.338 5.575 0.00 0.00 +0.000 C ATOM 16 CE3 TRP A 1 0.289 -0.718 4.340 0.00 0.00 +0.001 C ATOM 17 CD2 TRP A 1 1.369 -0.017 3.969 0.00 0.00 +0.015 C ATOM 18 CE2 TRP A 1 1.857 1.095 4.771 0.00 0.00 +0.081 C ATOM 19 NE1 TRP A 1 2.885 1.645 4.275 0.00 0.00 -0.244 NA ATOM 20 CD1 TRP A 1 3.128 0.915 3.106 0.00 0.00 +0.095 C ATOM 21 CZ2 TRP A 1 1.240 1.451 5.907 0.00 0.00 +0.019 C ATOM 22 CG TRP A 1 2.267 -0.091 2.856 0.00 0.00 +0.001 C ATOM 23 CH2 TRP A 1 0.063 0.692 6.320 0.00 0.00 +0.002 C ENDBRANCH 14 22 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2089 REMARK Name = DCSD002320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.047 3.173 0.294 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.265 2.664 1.397 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.611 2.813 2.339 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.925 1.985 1.242 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.470 1.728 0.173 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.419 1.636 2.468 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.659 0.920 2.461 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -3.724 1.799 1.807 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.026 0.622 3.913 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.467 -0.378 1.677 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.735 4.488 0.701 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 1.344 5.504 0.055 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 2.595 4.412 1.622 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 2.023 2.110 -0.225 0.00 0.00 +0.061 C BRANCH 14 18 ATOM 15 C LIG 1 5.702 0.118 -2.004 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.930 1.032 -1.282 0.00 0.00 +0.001 A ATOM 17 C LIG 1 3.832 1.589 -1.908 0.00 0.00 +0.014 A ATOM 18 C LIG 1 2.828 2.583 -1.424 0.00 0.00 -0.001 C ATOM 19 C LIG 1 1.944 2.702 -2.653 0.00 0.00 +0.079 C ATOM 20 N LIG 1 2.367 1.948 -3.611 0.00 0.00 -0.270 N ATOM 21 C LIG 1 1.653 1.876 -4.996 0.00 0.00 +0.322 C ATOM 22 O LIG 1 0.658 2.571 -5.140 0.00 0.00 -0.261 OA ATOM 23 C LIG 1 3.511 1.248 -3.221 0.00 0.00 +0.067 A ATOM 24 C LIG 1 4.257 0.348 -3.957 0.00 0.00 +0.018 A ATOM 25 C LIG 1 5.368 -0.221 -3.329 0.00 0.00 +0.002 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2090 REMARK Name = DCSD002321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TYR A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H TYR A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TYR A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT TYR A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O TYR A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TYR A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 CD1 TYR A 1 -4.814 1.632 7.794 0.00 0.00 -0.001 A ATOM 16 CG TYR A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 CD2 TYR A 1 -6.079 0.072 6.450 0.00 0.00 -0.001 A ATOM 18 CE2 TYR A 1 -7.267 0.613 6.941 0.00 0.00 +0.042 A ATOM 19 CZ TYR A 1 -7.229 1.663 7.858 0.00 0.00 +0.196 A ATOM 20 CE1 TYR A 1 -6.002 2.173 8.285 0.00 0.00 +0.042 A BRANCH 19 21 ATOM 21 OH TYR A 1 -8.388 2.191 8.338 0.00 0.00 -0.287 OA ATOM 22 HH TYR A 1 -9.151 1.733 7.950 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2091 REMARK Name = DCSD002322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TYR A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H TYR A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TYR A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT TYR A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O TYR A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TYR A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 CD1 TYR A 1 -4.814 1.632 7.794 0.00 0.00 -0.001 A ATOM 16 CG TYR A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 CD2 TYR A 1 -6.079 0.072 6.450 0.00 0.00 -0.001 A ATOM 18 CE2 TYR A 1 -7.267 0.613 6.941 0.00 0.00 +0.042 A ATOM 19 CZ TYR A 1 -7.229 1.663 7.858 0.00 0.00 +0.196 A ATOM 20 CE1 TYR A 1 -6.002 2.173 8.285 0.00 0.00 +0.042 A BRANCH 19 21 ATOM 21 OH TYR A 1 -8.388 2.191 8.338 0.00 0.00 -0.287 OA ATOM 22 HH TYR A 1 -9.151 1.733 7.950 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2092 REMARK Name = DCSD002323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.159 N ATOM 3 H LIG 1 3.873 -1.359 -1.265 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 5.358 -1.780 0.107 0.00 0.00 +0.421 C ATOM 5 O LIG 1 5.765 -2.355 1.111 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 6.107 -0.930 -0.657 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 7.455 -0.722 -0.221 0.00 0.00 +0.138 C ATOM 8 C LIG 1 7.425 -0.120 1.183 0.00 0.00 +0.044 C ATOM 9 C LIG 1 8.114 0.243 -1.204 0.00 0.00 +0.044 C ATOM 10 C LIG 1 8.180 -2.067 -0.221 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.338 C ATOM 12 O LIG 1 1.483 -1.051 -0.651 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 0.707 -2.784 0.645 0.00 0.00 -0.443 OA ATOM 14 C LIG 1 -0.618 -2.249 0.564 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.060 C BRANCH 15 17 ATOM 16 C LIG 1 1.519 -4.441 -2.345 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.823 -4.266 -1.884 0.00 0.00 -0.020 A ATOM 18 C LIG 1 3.881 -4.201 -2.791 0.00 0.00 -0.001 A ATOM 19 C LIG 1 3.634 -4.313 -4.159 0.00 0.00 +0.042 A ATOM 20 C LIG 1 2.330 -4.489 -4.620 0.00 0.00 +0.196 A ATOM 21 C LIG 1 1.272 -4.553 -3.714 0.00 0.00 +0.042 A BRANCH 20 22 ATOM 22 O LIG 1 2.089 -4.599 -5.956 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 2.919 -4.535 -6.454 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2093 REMARK Name = DCSD002325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.984 1.929 8.096 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -6.014 1.351 8.915 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -4.905 0.724 8.347 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -4.767 0.674 6.960 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -5.737 1.251 6.141 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -6.846 1.879 6.709 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -8.066 2.542 8.650 0.00 0.00 -0.394 OA BRANCH 7 8 ATOM 8 C LIG 1 -9.165 1.697 8.862 0.00 0.00 +0.517 C ATOM 9 O LIG 1 -9.199 0.504 8.589 0.00 0.00 -0.202 OA BRANCH 8 10 ATOM 10 O LIG 1 -10.180 2.418 9.417 0.00 0.00 -0.413 OA BRANCH 10 11 ATOM 11 C LIG 1 -11.378 1.686 9.694 0.00 0.00 +0.239 C BRANCH 11 14 ATOM 12 C LIG 1 -14.413 3.906 10.019 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -13.450 3.042 9.498 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -12.390 2.615 10.298 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -12.295 3.050 11.620 0.00 0.00 +0.034 A ATOM 16 BR LIG 1 -10.872 2.499 12.746 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 -13.259 3.913 12.141 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -14.318 4.341 11.341 0.00 0.00 +0.001 A ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 19 20 ATOM 20 CA LIG 1 -3.804 -1.490 6.081 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 N LIG 1 -2.624 -2.042 5.455 0.00 0.00 -0.159 N ATOM 22 H LIG 1 -1.899 -2.424 6.054 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -2.428 -2.079 4.091 0.00 0.00 +0.421 C ATOM 24 O LIG 1 -3.208 -1.658 3.243 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.221 -2.659 3.811 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.883 -2.765 2.428 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -1.939 -3.624 1.733 0.00 0.00 +0.044 C ATOM 28 C LIG 1 0.491 -3.427 2.339 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -0.842 -1.360 1.828 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 30 ATOM 30 C LIG 1 -4.001 -2.385 7.312 0.00 0.00 +0.385 C ATOM 31 OXT LIG 1 -5.044 -3.097 7.323 0.00 0.00 -0.244 OA ATOM 32 O LIG 1 -3.084 -2.296 8.178 0.00 0.00 -0.244 OA ENDBRANCH 20 30 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 11 ENDMDL MODEL 2094 REMARK Name = DCSD002326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 2.732 0.961 8.905 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.486 1.651 9.984 0.00 0.00 -0.159 N ATOM 3 H LIG 1 2.981 2.173 10.666 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.838 1.594 10.073 0.00 0.00 +0.421 C ATOM 5 O LIG 1 5.606 1.001 9.322 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 5.226 2.323 11.161 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 6.636 2.373 11.409 0.00 0.00 +0.138 C ATOM 8 C LIG 1 7.139 0.950 11.646 0.00 0.00 +0.044 C ATOM 9 C LIG 1 6.854 3.235 12.651 0.00 0.00 +0.044 C ATOM 10 C LIG 1 7.321 2.998 10.194 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.433 0.532 9.603 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 1.248 -0.711 9.722 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 0.695 1.491 9.973 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 2.596 0.604 5.573 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 17 C LIG 1 0.485 1.385 6.451 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -0.179 0.804 5.371 0.00 0.00 +0.037 A ATOM 19 C LIG 1 0.544 0.123 4.391 0.00 0.00 +0.138 A ATOM 20 C LIG 1 1.932 0.024 4.492 0.00 0.00 +0.037 A BRANCH 19 21 ATOM 21 O LIG 1 -0.106 -0.445 3.332 0.00 0.00 -0.483 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.536 -1.797 3.497 0.00 0.00 +0.133 C ATOM 23 C LIG 1 0.691 -2.670 3.751 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.238 -2.217 2.207 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.503 -1.859 4.679 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2095 REMARK Name = DCSD002327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -4.023 -10.175 0.594 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C LIG 1 -5.698 -8.424 -0.010 0.00 0.00 +0.342 C ATOM 8 O LIG 1 -6.568 -9.086 -0.568 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -5.904 -7.253 0.709 0.00 0.00 -0.418 OA BRANCH 9 10 ATOM 10 C LIG 1 -7.246 -6.866 0.760 0.00 0.00 +0.208 A ATOM 11 C LIG 1 -7.769 -6.029 -0.226 0.00 0.00 +0.206 A ATOM 12 F LIG 1 -6.989 -5.592 -1.224 0.00 0.00 -0.198 F ATOM 13 C LIG 1 -9.108 -5.644 -0.175 0.00 0.00 +0.200 A ATOM 14 F LIG 1 -9.610 -4.841 -1.122 0.00 0.00 -0.199 F ATOM 15 C LIG 1 -9.925 -6.097 0.861 0.00 0.00 +0.199 A ATOM 16 F LIG 1 -11.212 -5.728 0.909 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -9.403 -6.934 1.846 0.00 0.00 +0.200 A ATOM 18 F LIG 1 -10.187 -7.368 2.841 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -8.063 -7.319 1.796 0.00 0.00 +0.206 A ATOM 20 F LIG 1 -7.567 -8.125 2.745 0.00 0.00 -0.198 F ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 22 27 ATOM 23 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 27 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 35 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7 ENDMDL MODEL 2096 REMARK Name = DCSD002328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.497 -6.479 -0.990 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -5.039 -5.819 0.318 0.00 0.00 +0.201 C BRANCH 2 5 ATOM 3 C UNK A 0 -3.443 -4.000 -0.269 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -2.469 -4.718 -0.470 0.00 0.00 -0.225 OA ATOM 5 N UNK A 1 -4.698 -4.431 0.107 0.00 0.00 -0.159 N ATOM 6 H UNK A 1 -5.423 -3.734 0.243 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O UNK A 0 -3.426 -2.632 -0.390 0.00 0.00 -0.433 OA BRANCH 7 8 ATOM 8 C UNK A 0 -2.194 -2.048 -0.773 0.00 0.00 +0.219 C BRANCH 8 13 ATOM 9 C UNK A 0 -3.979 1.354 2.630 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -4.633 1.393 1.395 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -4.043 0.751 0.318 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -2.813 0.072 0.471 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -2.375 -0.538 -0.853 0.00 0.00 +0.088 C ATOM 14 C UNK A 0 -3.521 -0.132 -1.770 0.00 0.00 -0.015 A ATOM 15 C UNK A 0 -3.678 -0.402 -3.119 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.818 0.088 -3.760 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -5.773 0.838 -3.054 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -5.608 1.113 -1.693 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.159 0.036 1.692 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.477 0.626 -1.057 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -2.754 0.683 2.777 0.00 0.00 -0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 BRANCH 2 22 ATOM 22 C UNK A 1 -6.072 -5.939 1.453 0.00 0.00 +0.384 C ATOM 23 O UNK A 1 -5.652 -6.552 2.478 0.00 0.00 -0.244 OA ATOM 24 O UNK A 1 -7.202 -5.417 1.244 0.00 0.00 -0.244 OA ENDBRANCH 2 22 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C UNK A 1 -5.819 -7.970 -0.812 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 C UNK A 1 -6.328 -8.614 -2.098 0.00 0.00 +0.220 C BRANCH 26 27 ATOM 27 N UNK A 1 -7.518 -7.979 -2.595 0.00 0.00 -0.088 N ATOM 28 H UNK A 1 -7.509 -7.513 -3.513 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C UNK A 1 -8.739 -7.960 -1.883 0.00 0.00 +0.520 C ATOM 30 N UNK A 1 -9.852 -7.323 -2.434 0.00 0.00 +0.134 N ATOM 31 H UNK A 1 -10.746 -7.288 -1.952 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 -9.798 -6.872 -3.344 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 N UNK A 1 -8.884 -8.563 -0.627 0.00 0.00 +0.071 N ATOM 34 H UNK A 1 -8.084 -9.034 -0.209 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 S UNK A 1 -10.331 -8.553 0.283 0.00 0.00 +0.156 S ATOM 36 O UNK A 1 -10.060 -9.367 1.451 0.00 0.00 -0.132 OA ATOM 37 O UNK A 1 -10.707 -7.158 0.396 0.00 0.00 -0.132 OA BRANCH 35 38 ATOM 38 C UNK A 1 -11.585 -9.341 -0.664 0.00 0.00 +0.136 A ATOM 39 C UNK A 1 -11.251 -10.348 -1.569 0.00 0.00 -0.003 A ATOM 40 C UNK A 1 -9.825 -10.768 -1.744 0.00 0.00 +0.032 C ATOM 41 C UNK A 1 -12.248 -10.973 -2.318 0.00 0.00 +0.009 A ATOM 42 C UNK A 1 -11.899 -12.054 -3.290 0.00 0.00 +0.034 C ATOM 43 C UNK A 1 -13.580 -10.589 -2.162 0.00 0.00 +0.134 A ATOM 44 C UNK A 1 -13.915 -9.582 -1.257 0.00 0.00 +0.034 A ATOM 45 C UNK A 1 -12.917 -8.957 -0.508 0.00 0.00 +0.001 A ATOM 46 C UNK A 1 -13.314 -7.883 0.451 0.00 0.00 +0.033 C BRANCH 43 47 ATOM 47 O UNK A 1 -14.568 -11.188 -2.885 0.00 0.00 -0.472 OA ATOM 48 C UNK A 1 -15.181 -12.341 -2.313 0.00 0.00 +0.253 C ENDBRANCH 43 47 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14 ENDMDL MODEL 2097 REMARK Name = DCSD002329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -3.708 -7.455 1.605 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -4.644 -8.126 2.027 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 -2.959 -5.874 0.513 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -2.389 -7.716 1.884 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.129 -8.836 2.711 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C UNK A 0 -0.735 -4.929 5.733 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 0.173 -5.201 4.705 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.061 -6.407 4.032 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 -0.949 -7.333 4.376 0.00 0.00 -0.015 A ATOM 12 C UNK A 0 -0.853 -8.574 3.500 0.00 0.00 +0.088 C ATOM 13 C UNK A 0 0.329 -8.225 2.606 0.00 0.00 -0.015 A ATOM 14 C UNK A 0 0.896 -8.986 1.597 0.00 0.00 -0.004 A ATOM 15 C UNK A 0 1.993 -8.458 0.912 0.00 0.00 -0.000 A ATOM 16 C UNK A 0 2.506 -7.193 1.243 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 1.933 -6.431 2.266 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 -1.847 -7.070 5.398 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.845 -6.954 2.945 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -1.734 -5.855 6.077 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C UNK A 1 -4.989 -4.277 0.227 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -5.759 -3.662 1.021 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -4.172 -3.809 -0.614 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.497 -6.479 -0.990 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.856 -5.973 -1.492 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.253 -6.595 -2.828 0.00 0.00 +0.220 C BRANCH 26 27 ATOM 27 N UNK A 1 -6.293 -6.329 -3.863 0.00 0.00 -0.088 N ATOM 28 H UNK A 1 -5.785 -7.106 -4.308 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C UNK A 1 -5.997 -5.026 -4.327 0.00 0.00 +0.520 C ATOM 30 N UNK A 1 -6.653 -3.927 -3.770 0.00 0.00 +0.134 N ATOM 31 H UNK A 1 -6.467 -2.976 -4.078 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 -7.343 -4.049 -3.033 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 N UNK A 1 -5.057 -4.787 -5.337 0.00 0.00 +0.071 N ATOM 34 H UNK A 1 -4.882 -3.829 -5.634 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 S UNK A 1 -4.147 -6.009 -6.114 0.00 0.00 +0.156 S ATOM 36 O UNK A 1 -5.012 -7.171 -6.152 0.00 0.00 -0.132 OA ATOM 37 O UNK A 1 -3.634 -5.399 -7.323 0.00 0.00 -0.132 OA BRANCH 35 38 ATOM 38 C UNK A 1 -2.756 -6.386 -5.106 0.00 0.00 +0.144 A ATOM 39 C UNK A 1 -1.559 -5.692 -5.281 0.00 0.00 +0.021 A ATOM 40 C UNK A 1 -0.455 -5.993 -4.483 0.00 0.00 -0.003 A ATOM 41 C UNK A 1 -0.549 -6.987 -3.510 0.00 0.00 -0.022 A ATOM 42 C UNK A 1 0.631 -7.308 -2.656 0.00 0.00 +0.031 C ATOM 43 C UNK A 1 -1.746 -7.681 -3.334 0.00 0.00 -0.003 A ATOM 44 C UNK A 1 -2.850 -7.381 -4.132 0.00 0.00 +0.021 A ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 2098 REMARK Name = DCSD002330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 -1.014 -0.191 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.620 -1.167 -0.522 0.00 0.00 +0.204 C ATOM 3 C LIG 1 1.446 0.097 -0.146 0.00 0.00 +0.299 C ATOM 4 O LIG 1 0.781 0.765 0.938 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.447 1.395 0.541 0.00 0.00 +0.177 C ATOM 6 O LIG 1 2.626 -0.305 0.292 0.00 0.00 -0.187 OA ATOM 7 C LIG 1 -1.341 0.442 -0.278 0.00 0.00 +0.175 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -1.124 -1.505 1.126 0.00 0.00 -0.346 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.483 -1.877 1.288 0.00 0.00 +0.169 C BRANCH 9 13 ATOM 10 C LIG 1 -3.070 -3.328 5.283 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.237 -1.972 5.002 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.046 -1.500 3.703 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -2.688 -2.385 2.685 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.521 -3.741 2.967 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -2.712 -4.212 4.266 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 0.750 -1.393 -1.929 0.00 0.00 -0.344 OA BRANCH 16 17 ATOM 17 C LIG 1 0.482 -2.745 -2.258 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 0.148 -2.837 -3.719 0.00 0.00 +0.007 A ATOM 19 C LIG 1 1.162 -3.050 -4.653 0.00 0.00 -0.002 A ATOM 20 C LIG 1 0.853 -3.135 -6.010 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -0.470 -3.008 -6.434 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.484 -2.796 -5.499 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -1.175 -2.710 -4.142 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 24 ATOM 24 C LIG 1 -1.137 1.851 1.822 0.00 0.00 +0.175 C BRANCH 24 25 ATOM 25 O LIG 1 -2.324 2.539 1.474 0.00 0.00 -0.346 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.025 2.997 2.625 0.00 0.00 +0.169 C BRANCH 26 27 ATOM 27 C LIG 1 -4.269 3.714 2.188 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -5.460 3.007 2.025 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -6.616 3.674 1.619 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -6.581 5.046 1.375 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.390 5.753 1.538 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -4.234 5.087 1.944 0.00 0.00 -0.002 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 33 ATOM 33 O LIG 1 -1.298 0.833 -1.653 0.00 0.00 -0.346 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.117 1.968 -1.894 0.00 0.00 +0.169 C BRANCH 34 35 ATOM 35 C LIG 1 -2.034 2.332 -3.348 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -2.933 1.775 -4.258 0.00 0.00 -0.002 A ATOM 37 C LIG 1 -2.856 2.112 -5.609 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -1.881 3.007 -6.050 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.983 3.564 -5.140 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -1.059 3.227 -3.789 0.00 0.00 -0.002 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 13 ENDMDL MODEL 2099 REMARK Name = DCSD002331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.501 1.269 1.094 0.00 0.00 +0.180 C ATOM 2 O LIG 1 -0.418 -0.034 1.670 0.00 0.00 -0.324 OA ATOM 3 C LIG 1 0.726 -0.782 1.206 0.00 0.00 +0.302 C ATOM 4 O LIG 1 0.727 -1.958 1.807 0.00 0.00 -0.187 OA ATOM 5 C LIG 1 0.577 -1.001 -0.324 0.00 0.00 +0.243 C ATOM 6 C LIG 1 0.480 0.359 -1.028 0.00 0.00 +0.220 C ATOM 7 C LIG 1 -0.641 1.205 -0.424 0.00 0.00 +0.214 C ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 1.717 -1.689 -0.856 0.00 0.00 -0.215 OA ATOM 9 H LIG 1 1.754 -2.539 -0.397 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 O LIG 1 0.230 0.176 -2.419 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -0.625 -0.277 -2.489 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 -0.585 2.530 -0.941 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 -1.322 3.016 -0.539 0.00 0.00 +0.000 HD ENDBRANCH 7 12 TORSDOF 3 ENDMDL MODEL 2100 REMARK Name = DCSD002332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.276 C BRANCH 7 8 ATOM 8 C LIG 1 2.437 0.155 4.725 0.00 0.00 +0.399 C ATOM 9 O LIG 1 3.401 -0.076 5.510 0.00 0.00 -0.242 OA ATOM 10 O LIG 1 1.968 1.263 4.340 0.00 0.00 -0.242 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 0.405 -1.148 4.641 0.00 0.00 -0.206 OA ATOM 12 H LIG 1 -0.027 -0.350 4.304 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 2101 REMARK Name = DCSD002333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.276 C BRANCH 7 8 ATOM 8 C LIG 1 2.437 0.155 4.725 0.00 0.00 +0.399 C ATOM 9 O LIG 1 3.401 -0.076 5.510 0.00 0.00 -0.242 OA ATOM 10 O LIG 1 1.968 1.263 4.340 0.00 0.00 -0.242 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 0.405 -1.148 4.641 0.00 0.00 -0.206 OA ATOM 12 H LIG 1 -0.027 -0.350 4.304 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 2102 REMARK Name = DCSD002334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.164 -0.471 0.103 0.00 0.00 +0.085 C ATOM 2 C LIG 1 -0.983 0.824 -0.541 0.00 0.00 +0.348 C ATOM 3 O LIG 1 0.345 1.099 -0.524 0.00 0.00 -0.386 OA ATOM 4 C LIG 1 1.022 0.087 0.077 0.00 0.00 +0.345 C ATOM 5 O LIG 1 2.225 0.025 0.252 0.00 0.00 -0.245 OA ATOM 6 O LIG 1 -1.865 1.523 -1.005 0.00 0.00 -0.244 OA ATOM 7 C LIG 1 0.033 -0.914 0.474 0.00 0.00 +0.072 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 0.387 -2.174 1.164 0.00 0.00 +0.147 C BRANCH 8 9 ATOM 9 C LIG 1 1.092 -1.862 2.481 0.00 0.00 +0.369 C ATOM 10 O LIG 1 2.267 -2.315 2.580 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 0.412 -1.189 3.306 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 7 8 TORSDOF 2 ENDMDL MODEL 2103 REMARK Name = DCSD002337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 -1.078 -0.170 0.00 0.00 +0.137 C ATOM 2 N LIG 1 1.296 -1.666 0.014 0.00 0.00 +0.266 N ATOM 3 O LIG 1 1.801 -1.327 1.243 0.00 0.00 -0.772 OA ATOM 4 C LIG 1 2.222 -1.124 -1.038 0.00 0.00 +0.166 C ATOM 5 C LIG 1 1.198 -3.171 -0.119 0.00 0.00 +0.137 C ATOM 6 C LIG 1 0.153 -3.732 0.833 0.00 0.00 +0.203 C ATOM 7 O LIG 1 -1.120 -3.135 0.575 0.00 0.00 -0.341 OA ATOM 8 C LIG 1 -1.080 -1.722 0.784 0.00 0.00 +0.203 C ENDROOT TORSDOF 0 ENDMDL MODEL 2104 REMARK Name = DCSD002339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 3 C LIG 1 4.064 -2.237 -0.139 0.00 0.00 +0.032 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.091 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.093 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.291 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 3.918 -2.249 2.748 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.712 -2.618 2.265 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.886 -2.209 3.745 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.335 0.100 2.640 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2105 REMARK Name = DCSD002342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 1.794 -0.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.122 3.168 -0.501 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.102 3.833 -0.679 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.305 3.097 -0.610 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.529 3.762 -0.788 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -2.582 5.145 -1.034 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.379 5.881 -1.103 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.433 7.263 -1.349 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.657 7.909 -1.524 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.842 7.184 -1.456 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.806 5.811 -1.212 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.251 1.715 -0.364 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.154 5.216 -0.925 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.027 1.069 -0.189 0.00 0.00 +0.000 A ENDROOT BRANCH 5 15 ATOM 15 C LIG 1 -3.795 2.987 -0.717 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -4.367 2.866 0.423 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -4.255 2.478 -1.799 0.00 0.00 -0.241 OA ENDBRANCH 5 15 TORSDOF 1 ENDMDL MODEL 2106 REMARK Name = DCSD002343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.921 1.910 0.395 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.205 0.713 0.337 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.527 0.229 1.514 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.488 0.840 2.577 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 -1.315 -1.035 1.335 0.00 0.00 +0.136 C ATOM 6 C LIG 1 -1.198 -1.725 0.016 0.00 0.00 +0.087 C ATOM 7 N LIG 1 -0.505 -1.242 -0.955 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.206 -0.017 -0.846 0.00 0.00 +0.146 A ATOM 9 N LIG 1 0.881 0.400 -1.947 0.00 0.00 -0.233 NA ATOM 10 C LIG 1 1.564 1.564 -1.862 0.00 0.00 +0.061 A ATOM 11 C LIG 1 2.296 1.999 -3.086 0.00 0.00 +0.052 C ATOM 12 C LIG 1 1.615 2.349 -0.725 0.00 0.00 +0.015 A ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -2.782 -0.744 1.588 0.00 0.00 +0.392 C ATOM 14 O LIG 1 -3.281 -1.356 2.574 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -3.317 0.070 0.784 0.00 0.00 -0.240 OA ENDBRANCH 5 13 BRANCH 7 16 ATOM 16 C LIG 1 -0.421 -1.951 -2.261 0.00 0.00 +0.108 C ATOM 17 C LIG 1 -1.399 -1.326 -3.232 0.00 0.00 +0.026 C ENDBRANCH 7 16 TORSDOF 2 ENDMDL MODEL 2107 REMARK Name = DCSD002344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.646 -0.117 2.004 0.00 0.00 -0.121 N ATOM 2 C LIG 1 -1.341 -1.412 2.063 0.00 0.00 +0.382 C ATOM 3 C LIG 1 -0.341 -2.550 2.206 0.00 0.00 +0.286 C ATOM 4 N LIG 1 0.676 -2.446 1.120 0.00 0.00 +0.460 N ATOM 5 H LIG 1 1.345 -3.224 1.202 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.221 -2.563 0.204 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.417 -1.153 1.155 0.00 0.00 +0.286 C ATOM 8 C LIG 1 0.428 -0.004 1.010 0.00 0.00 +0.382 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -2.756 3.213 3.076 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -3.017 1.972 3.619 0.00 0.00 +0.108 A ATOM 11 N LIG 1 -2.341 0.852 3.288 0.00 0.00 -0.166 NA ATOM 12 C LIG 1 -1.370 1.024 2.371 0.00 0.00 +0.400 A ATOM 13 N LIG 1 -1.020 2.177 1.769 0.00 0.00 -0.166 NA ATOM 14 C LIG 1 -1.737 3.256 2.147 0.00 0.00 +0.108 A ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 2108 REMARK Name = DCSD002345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.095 0.652 0.849 0.00 0.00 +0.290 C ATOM 2 O LIG 1 -0.161 1.212 1.934 0.00 0.00 -0.269 OA ATOM 3 N LIG 1 -1.127 0.447 -0.035 0.00 0.00 -0.123 N ATOM 4 H LIG 1 -2.078 0.764 0.113 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.710 -0.266 -1.138 0.00 0.00 +0.348 C ATOM 6 O LIG 1 -1.395 -0.614 -2.089 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 0.652 -0.521 -0.961 0.00 0.00 -0.157 N ATOM 8 H LIG 1 1.219 -1.038 -1.625 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.161 0.030 0.264 0.00 0.00 +0.271 C ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.152 1.043 0.088 0.00 0.00 -0.156 N ATOM 11 H LIG 1 2.148 1.572 -0.788 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 3.127 1.356 1.040 0.00 0.00 +0.361 C ATOM 13 O LIG 1 3.243 0.799 2.130 0.00 0.00 -0.247 OA ATOM 14 N LIG 1 3.965 2.375 0.625 0.00 0.00 -0.068 N ATOM 15 H LIG 1 4.720 2.707 1.216 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.853 2.823 -0.278 0.00 0.00 +0.000 HD ENDBRANCH 9 10 TORSDOF 1 ENDMDL MODEL 2109 REMARK Name = DCSD002346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.237 C ATOM 8 O LIG 1 4.114 -2.229 -1.346 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 3.752 -2.203 4.144 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -0.270 0.018 4.037 0.00 0.00 +0.253 C ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 2110 REMARK Name = DCSD002347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 0.247 -0.095 0.00 0.00 +0.151 C ATOM 2 O LIG 1 -2.519 0.360 0.304 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.204 -0.377 0.676 0.00 0.00 +0.071 C ATOM 4 C LIG 1 0.969 0.482 0.130 0.00 0.00 +0.008 C ATOM 5 C LIG 1 2.373 -0.018 0.530 0.00 0.00 +0.001 C ATOM 6 C LIG 1 0.912 1.975 0.506 0.00 0.00 +0.001 C ATOM 7 C LIG 1 0.583 0.192 -1.347 0.00 0.00 +0.008 C ATOM 8 C LIG 1 0.550 -1.357 -1.400 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -0.015 -1.747 -0.016 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -0.881 0.685 -1.461 0.00 0.00 +0.065 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.399 -0.438 2.172 0.00 0.00 +0.133 C BRANCH 11 12 ATOM 12 S LIG 1 -1.435 -1.788 2.638 0.00 0.00 -0.107 S ATOM 13 O LIG 1 -1.897 -1.411 3.973 0.00 0.00 -0.371 OA ATOM 14 O LIG 1 -0.527 -2.935 2.601 0.00 0.00 -0.371 OA ATOM 15 O LIG 1 -2.469 -1.788 1.604 0.00 0.00 -0.291 OA ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2111 REMARK Name = DCSD002348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.153 -1.154 -1.419 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.682 -2.402 -1.756 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.435 -3.447 -0.888 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.848 -4.846 -0.964 0.00 0.00 +0.264 C ATOM 5 O LIG 1 2.515 -5.295 -1.879 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 1.334 -5.470 0.165 0.00 0.00 -0.136 N ATOM 7 C LIG 1 1.533 -6.838 0.433 0.00 0.00 +0.417 C ATOM 8 O LIG 1 2.169 -7.599 -0.293 0.00 0.00 -0.225 OA ATOM 9 C LIG 1 0.624 -4.566 0.955 0.00 0.00 +0.264 C ATOM 10 O LIG 1 0.034 -4.724 2.008 0.00 0.00 -0.269 OA ATOM 11 C LIG 1 0.697 -3.278 0.270 0.00 0.00 +0.059 A ATOM 12 C LIG 1 0.164 -2.055 0.624 0.00 0.00 +0.005 A ATOM 13 C LIG 1 0.401 -0.982 -0.240 0.00 0.00 +0.000 A ENDROOT BRANCH 7 14 ATOM 14 O LIG 1 0.937 -7.231 1.601 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 1.090 -8.611 1.952 0.00 0.00 +0.210 C ATOM 16 C LIG 1 0.374 -8.869 3.261 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 2112 REMARK Name = DCSD002349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.019 -2.214 -0.078 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.941 -2.743 0.589 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.038 -2.183 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.614 0.248 2.815 0.00 0.00 -0.113 S ATOM 11 C LIG 1 0.262 1.495 3.783 0.00 0.00 +0.074 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 2113 REMARK Name = DCSD002351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.465 0.654 -3.577 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.185 1.149 -3.328 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.195 0.302 -2.830 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.484 -1.039 -2.582 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -1.764 -1.534 -2.831 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -2.755 -0.687 -3.329 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.591 -1.958 -2.042 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 C LIG 1 0.664 -2.020 -0.499 0.00 0.00 +0.131 C ATOM 9 C LIG 1 1.750 -3.020 -0.082 0.00 0.00 +0.033 C ATOM 10 C LIG 1 0.949 -0.663 0.147 0.00 0.00 +0.033 C BRANCH 8 11 ATOM 11 O LIG 1 -0.578 -2.496 0.025 0.00 0.00 -0.225 OA ATOM 12 H LIG 1 -0.457 -2.571 0.984 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 2114 REMARK Name = DCSD002352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.028 -2.252 5.018 0.00 0.00 -0.030 S ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.210 -1.345 1.098 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.469 -1.939 2.328 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.227 -0.562 3.364 0.00 0.00 -0.237 NA ATOM 6 C LIG 1 -0.450 -0.007 2.152 0.00 0.00 +0.099 A ATOM 7 C LIG 1 0.234 -0.360 1.000 0.00 0.00 +0.021 A ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 S LIG 1 1.573 -0.554 6.049 0.00 0.00 -0.030 S BRANCH 8 9 ATOM 9 C LIG 1 3.316 -0.591 5.755 0.00 0.00 +0.117 A ATOM 10 N LIG 1 3.981 -1.680 6.200 0.00 0.00 -0.237 NA ATOM 11 C LIG 1 5.314 -1.704 5.974 0.00 0.00 +0.099 A ATOM 12 C LIG 1 6.009 -0.695 5.327 0.00 0.00 +0.021 A ATOM 13 C LIG 1 5.290 0.410 4.884 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.918 0.471 5.098 0.00 0.00 +0.026 A ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 2115 REMARK Name = DCSD002353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.207 N ATOM 2 H LIG 1 -0.443 -3.102 1.071 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.636 -1.631 2.437 0.00 0.00 +0.218 C ATOM 4 N LIG 1 -1.740 -2.092 3.069 0.00 0.00 -0.294 N ATOM 5 C LIG 1 -2.005 -1.163 4.040 0.00 0.00 +0.080 C ATOM 6 C LIG 1 -0.959 -0.175 3.888 0.00 0.00 +0.100 C ATOM 7 C LIG 1 -0.912 0.895 4.695 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -1.942 1.033 5.721 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -2.916 0.108 5.851 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -2.960 -1.055 4.970 0.00 0.00 +0.019 C ATOM 11 N LIG 1 -0.147 -0.436 2.954 0.00 0.00 -0.212 NA BRANCH 4 12 ATOM 12 C LIG 1 -2.514 -3.294 2.802 0.00 0.00 +0.136 C BRANCH 12 13 ATOM 13 C LIG 1 -3.558 -2.986 1.772 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.268 -3.146 0.417 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -4.240 -2.860 -0.543 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -5.500 -2.413 -0.147 0.00 0.00 +0.140 A ATOM 17 F LIG 1 -6.434 -2.141 -1.069 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -5.790 -2.252 1.208 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -4.819 -2.539 2.167 0.00 0.00 -0.000 A ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 3 BRANCH 1 23 ATOM 20 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.272 NA ATOM 21 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 22 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 23 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.098 C ATOM 24 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 25 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 20 26 ATOM 26 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 C LIG 1 1.696 -3.844 -4.059 0.00 0.00 +0.044 C BRANCH 27 29 ATOM 28 C LIG 1 0.728 -5.822 -5.275 0.00 0.00 -0.001 A ATOM 29 C LIG 1 1.173 -4.500 -5.313 0.00 0.00 -0.021 A ATOM 30 C LIG 1 1.133 -3.785 -6.510 0.00 0.00 -0.001 A ATOM 31 C LIG 1 0.650 -4.392 -7.669 0.00 0.00 +0.037 A ATOM 32 C LIG 1 0.206 -5.714 -7.632 0.00 0.00 +0.139 A ATOM 33 C LIG 1 0.245 -6.429 -6.434 0.00 0.00 +0.037 A BRANCH 32 34 ATOM 34 O LIG 1 -0.264 -6.306 -8.763 0.00 0.00 -0.471 OA ATOM 35 C LIG 1 -0.276 -5.518 -9.952 0.00 0.00 +0.253 C ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 1 23 TORSDOF 8 ENDMDL MODEL 2116 REMARK Name = DCSD002354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.129 1.419 -1.320 0.00 0.00 +0.230 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.953 -0.500 0.246 0.00 0.00 +0.267 C ATOM 3 O LIG 1 -5.113 -0.454 0.642 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 -3.386 0.350 -0.689 0.00 0.00 -0.178 N ATOM 5 H LIG 1 -2.411 0.217 -0.942 0.00 0.00 +0.000 HD BRANCH 2 7 ATOM 6 C LIG 1 -3.348 -2.419 1.646 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -2.980 -1.512 0.737 0.00 0.00 +0.059 C ENDBRANCH 2 7 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 N LIG 1 -4.756 0.998 -2.554 0.00 0.00 -0.178 N ATOM 9 H LIG 1 -4.660 0.031 -2.850 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -5.482 1.872 -3.343 0.00 0.00 +0.267 C ATOM 11 O LIG 1 -5.673 3.059 -3.099 0.00 0.00 -0.268 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.026 1.204 -4.555 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -6.756 1.894 -5.437 0.00 0.00 +0.005 C ENDBRANCH 10 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2117 REMARK Name = DCSD002355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 0.882 -0.957 0.00 0.00 +0.016 C ATOM 2 C LIG 1 -1.215 -0.369 -0.158 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -0.474 -0.113 1.224 0.00 0.00 +0.164 C ATOM 4 O LIG 1 -1.094 0.418 2.173 0.00 0.00 -0.222 OA ATOM 5 C LIG 1 0.912 0.227 0.938 0.00 0.00 +0.105 C ATOM 6 N LIG 1 1.566 0.287 -0.440 0.00 0.00 -0.271 NA ATOM 7 C LIG 1 1.018 -1.058 -0.917 0.00 0.00 +0.072 C ATOM 8 C LIG 1 -0.317 -1.426 -0.785 0.00 0.00 +0.016 C ATOM 9 C LIG 1 0.481 1.153 -1.079 0.00 0.00 +0.072 C ENDROOT TORSDOF 0 ENDMDL MODEL 2118 REMARK Name = DCSD002356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.140 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.464 OA BRANCH 7 8 ATOM 8 C LIG 1 3.715 -2.736 -1.343 0.00 0.00 +0.319 C BRANCH 8 9 ATOM 9 C LIG 1 4.679 -3.893 -1.548 0.00 0.00 +0.408 C ATOM 10 O LIG 1 5.442 -3.784 -2.548 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 4.590 -4.822 -0.696 0.00 0.00 -0.241 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.464 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.645 -0.494 3.871 0.00 0.00 +0.319 C BRANCH 13 14 ATOM 14 C LIG 1 -2.143 -0.305 4.046 0.00 0.00 +0.408 C ATOM 15 O LIG 1 -2.484 0.350 5.071 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -2.859 -0.833 3.149 0.00 0.00 -0.241 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 6 ENDMDL MODEL 2119 REMARK Name = DCSD002357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.269 -1.040 -0.162 0.00 0.00 +0.220 A ATOM 2 C LIG 1 -0.256 -1.733 -1.253 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.083 -3.070 -1.460 0.00 0.00 +0.257 A ATOM 4 C LIG 1 0.947 -3.713 -0.573 0.00 0.00 +0.172 A ATOM 5 O LIG 1 1.224 -5.030 -0.818 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 1.839 -5.688 0.304 0.00 0.00 +0.447 C ATOM 7 C LIG 1 2.946 -4.797 0.891 0.00 0.00 +0.445 C ATOM 8 O LIG 1 2.368 -3.578 1.389 0.00 0.00 -0.469 OA ATOM 9 C LIG 1 1.493 -3.012 0.502 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.142 -1.679 0.718 0.00 0.00 +0.257 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.185 -1.045 -2.196 0.00 0.00 +0.007 C ATOM 12 O LIG 1 -2.438 -1.743 -2.097 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -3.376 -1.334 -3.007 0.00 0.00 +0.148 A ATOM 14 C LIG 1 -3.066 -0.695 -4.209 0.00 0.00 +0.110 A ATOM 15 C LIG 1 -1.650 -0.466 -4.558 0.00 0.00 +0.213 C ATOM 16 O LIG 1 -1.316 0.170 -5.551 0.00 0.00 -0.288 OA ATOM 17 C LIG 1 -4.082 -0.303 -5.084 0.00 0.00 +0.205 A ATOM 18 C LIG 1 -5.413 -0.568 -4.758 0.00 0.00 -0.133 A ATOM 19 C LIG 1 -5.725 -1.226 -3.568 0.00 0.00 +0.202 A ATOM 20 C LIG 1 -4.708 -1.613 -2.695 0.00 0.00 -0.138 A ATOM 21 C LIG 1 -0.637 -1.093 -3.624 0.00 0.00 +0.039 C BRANCH 17 22 ATOM 22 O LIG 1 -3.834 0.326 -6.267 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 -2.880 0.456 -6.383 0.00 0.00 +0.000 HD ENDBRANCH 17 22 BRANCH 19 24 ATOM 24 O LIG 1 -7.024 -1.491 -3.259 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -7.079 -1.950 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 19 24 BRANCH 21 26 ATOM 26 O LIG 1 0.567 -0.351 -3.707 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 0.866 -0.396 -4.631 0.00 0.00 -0.217 HD ENDBRANCH 21 26 ENDBRANCH 2 11 BRANCH 6 28 ATOM 28 C LIG 1 2.333 -7.029 -0.191 0.00 0.00 +0.024 A ATOM 29 C LIG 1 3.341 -7.090 -1.153 0.00 0.00 +0.040 A ATOM 30 C LIG 1 3.795 -8.326 -1.611 0.00 0.00 +0.177 A ATOM 31 C LIG 1 3.240 -9.503 -1.108 0.00 0.00 +0.229 A ATOM 32 C LIG 1 2.231 -9.443 -0.147 0.00 0.00 +0.045 A ATOM 33 C LIG 1 1.778 -8.206 0.312 0.00 0.00 +0.110 A BRANCH 30 34 ATOM 34 O LIG 1 4.782 -8.372 -2.550 0.00 0.00 -0.468 OA ATOM 35 C LIG 1 5.295 -7.124 -3.012 0.00 0.00 +0.253 C ENDBRANCH 30 34 BRANCH 31 36 ATOM 36 O LIG 1 3.675 -10.717 -1.548 0.00 0.00 -0.283 OA ATOM 37 H LIG 1 3.189 -11.428 -1.101 0.00 0.00 +0.000 HD ENDBRANCH 31 36 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 3.667 -5.443 2.071 0.00 0.00 +0.140 C BRANCH 38 39 ATOM 39 O LIG 1 4.669 -4.552 2.528 0.00 0.00 -0.216 OA ATOM 40 H LIG 1 5.114 -4.983 3.278 0.00 0.00 +0.000 HD ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 9 ENDMDL MODEL 2120 REMARK Name = DCSD002358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.361 -0.906 -4.514 0.00 0.00 +0.226 C ATOM 2 O LIG 1 2.479 -0.060 -3.760 0.00 0.00 -0.471 OA ATOM 3 C LIG 1 2.301 -0.458 -2.463 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.206 -1.264 -1.767 0.00 0.00 +0.110 A ATOM 5 C LIG 1 4.449 -1.694 -2.437 0.00 0.00 +0.213 C ATOM 6 O LIG 1 5.236 -2.475 -1.915 0.00 0.00 -0.288 OA ATOM 7 C LIG 1 2.951 -1.633 -0.444 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.792 -1.179 0.188 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.897 -0.357 -0.497 0.00 0.00 +0.202 A ATOM 10 C LIG 1 1.153 0.007 -1.819 0.00 0.00 +0.079 A ATOM 11 C LIG 1 4.702 -1.086 -3.799 0.00 0.00 +0.257 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.128 -0.844 -7.005 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.555 -0.226 -5.830 0.00 0.00 +0.024 A ATOM 14 C LIG 1 4.162 1.029 -5.884 0.00 0.00 +0.045 A ATOM 15 C LIG 1 4.342 1.665 -7.112 0.00 0.00 +0.234 A ATOM 16 C LIG 1 3.914 1.047 -8.287 0.00 0.00 +0.234 A ATOM 17 C LIG 1 3.307 -0.208 -8.234 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 4.937 2.890 -7.152 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 5.173 3.177 -6.256 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 4.083 1.658 -9.493 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 3.734 1.098 -10.204 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 3.798 -2.418 0.278 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 4.563 -2.671 -0.263 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.227 0.091 0.126 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -0.746 0.648 -0.476 0.00 0.00 +0.000 HD ENDBRANCH 9 24 BRANCH 11 26 ATOM 26 O LIG 1 5.531 -1.967 -4.537 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 6.359 -2.063 -4.036 0.00 0.00 +0.000 HD ENDBRANCH 11 26 TORSDOF 6 ENDMDL MODEL 2121 REMARK Name = DCSD002359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.766 -1.161 -0.136 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.829 -1.706 0.585 0.00 0.00 +0.294 A ATOM 3 C LIG 1 2.798 -1.707 1.980 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.704 -1.163 2.653 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.642 -0.618 1.932 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.709 0.053 2.763 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.673 -0.617 0.538 0.00 0.00 +0.018 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.890 -2.268 2.767 0.00 0.00 +0.255 C ATOM 9 O LIG 1 4.811 -1.500 3.068 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 3.842 -3.627 3.119 0.00 0.00 -0.272 N ATOM 11 C LIG 1 2.728 -4.491 2.736 0.00 0.00 +0.115 C ATOM 12 C LIG 1 4.901 -4.266 3.888 0.00 0.00 +0.115 C ENDBRANCH 3 8 BRANCH 2 13 ATOM 13 N LIG 1 3.933 -2.254 -0.125 0.00 0.00 +0.081 N ATOM 14 O LIG 1 3.908 -3.468 -0.439 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 4.897 -1.508 -0.416 0.00 0.00 -0.576 OA ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 2122 REMARK Name = DCSD002360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.035 -0.891 2.347 0.00 0.00 +0.351 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.933 -0.774 3.836 0.00 0.00 +0.602 N ATOM 3 H1 LIG 1 0.456 -1.589 4.223 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 1.864 -0.712 4.249 0.00 0.00 +0.000 HD ATOM 5 H3 LIG 1 0.407 0.064 4.089 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 2.481 -0.899 1.821 0.00 0.00 +0.431 C ATOM 7 OXT LIG 1 2.801 0.100 1.115 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 3.174 -1.908 2.130 0.00 0.00 -0.239 OA ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.164 -2.065 1.885 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 C LIG 1 -0.045 -2.142 0.376 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -0.921 -3.341 -0.001 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -1.228 -3.337 -1.494 0.00 0.00 +0.142 C ATOM 13 O LIG 1 -1.841 -2.108 -1.881 0.00 0.00 -0.354 OA ATOM 14 C LIG 1 -0.991 -0.985 -1.647 0.00 0.00 +0.142 C ATOM 15 C LIG 1 -0.671 -0.850 -0.163 0.00 0.00 +0.032 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 2123 REMARK Name = DCSD002361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.040 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.158 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.071 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.056 0.105 -0.245 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -1.272 -0.312 -0.871 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.160 C BRANCH 9 10 ATOM 10 C LIG 1 0.368 -1.252 5.848 0.00 0.00 +0.371 C ATOM 11 O LIG 1 1.193 -0.764 6.672 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 -0.886 -1.115 5.787 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 2124 REMARK Name = DCSD002364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.712 1.306 0.887 0.00 0.00 +0.108 C ATOM 2 C LIG 1 1.128 1.454 2.287 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -0.285 2.028 2.272 0.00 0.00 +0.143 C ATOM 4 O LIG 1 -0.333 3.239 1.521 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 0.002 3.029 0.151 0.00 0.00 +0.143 C ATOM 6 C LIG 1 1.435 2.524 0.014 0.00 0.00 +0.043 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.117 0.070 0.230 0.00 0.00 +0.364 C ATOM 8 O LIG 1 0.771 -0.842 1.033 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 1.045 0.111 -1.029 0.00 0.00 -0.246 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 2125 REMARK Name = DCSD002365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.088 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.405 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.225 A ATOM 4 F LIG 1 3.875 -2.224 2.695 0.00 0.00 -0.197 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.137 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.149 A ATOM 7 F LIG 1 -0.278 0.070 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.010 -2.209 -0.076 0.00 0.00 +0.444 N ATOM 10 H LIG 1 4.724 -2.674 0.448 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.004 -2.228 -1.076 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 5 12 ATOM 12 C LIG 1 1.755 -1.100 4.130 0.00 0.00 +0.346 C ATOM 13 O LIG 1 2.260 -1.984 4.833 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 1.083 -0.017 4.628 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 0.972 0.076 6.052 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 2126 REMARK Name = DCSD002366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.065 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.073 S ATOM 4 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.112 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.053 A ATOM 6 I LIG 1 1.008 2.470 -1.989 0.00 0.00 -0.041 I ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.147 0.019 0.319 0.00 0.00 +0.102 C ATOM 8 N LIG 1 0.645 0.105 1.364 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 S LIG 1 -1.903 -2.414 -0.272 0.00 0.00 -0.106 S ATOM 10 C LIG 1 -0.647 -3.662 -0.647 0.00 0.00 +0.075 C ENDBRANCH 2 9 BRANCH 4 11 ATOM 11 C LIG 1 -1.053 1.073 -4.460 0.00 0.00 +0.348 C ATOM 12 O LIG 1 -2.094 1.528 -4.986 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 O LIG 1 0.171 1.128 -5.091 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 0.227 1.728 -6.389 0.00 0.00 +0.209 C ATOM 15 C LIG 1 1.653 1.682 -6.893 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 TORSDOF 5 ENDMDL MODEL 2127 REMARK Name = DCSD002367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 0.388 0.508 0.00 0.00 +0.063 C ATOM 2 C LIG 1 2.338 0.802 -0.925 0.00 0.00 +0.181 C ATOM 3 O LIG 1 1.048 0.664 -1.608 0.00 0.00 -0.447 OA ATOM 4 C LIG 1 0.225 0.215 -0.626 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -1.051 -0.119 -0.528 0.00 0.00 +0.200 C ATOM 6 F LIG 1 -2.052 -0.140 -1.402 0.00 0.00 -0.199 F ATOM 7 C LIG 1 -1.126 -0.499 0.887 0.00 0.00 +0.187 C ATOM 8 N LIG 1 -0.008 -0.401 1.566 0.00 0.00 -0.233 NA ATOM 9 C LIG 1 0.867 0.051 0.623 0.00 0.00 +0.121 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.379 -0.961 1.504 0.00 0.00 +0.361 C ATOM 11 O LIG 1 -3.391 -0.286 1.552 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.186 -2.216 1.978 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.325 -2.808 2.611 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -2.959 -4.199 3.084 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 TORSDOF 3 ENDMDL MODEL 2128 REMARK Name = DCSD002368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.098 A ATOM 2 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.066 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.072 S ATOM 4 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.123 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.112 A ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 0.568 1.888 -2.010 0.00 0.00 -0.127 N ATOM 7 H LIG 1 0.657 2.535 -2.803 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.061 2.156 -1.150 0.00 0.00 +0.000 HD ENDBRANCH 5 6 BRANCH 1 9 ATOM 9 C LIG 1 0.156 0.035 0.313 0.00 0.00 +0.103 C ATOM 10 N LIG 1 0.661 0.135 1.353 0.00 0.00 -0.191 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 S LIG 1 -1.901 -2.413 -0.269 0.00 0.00 -0.106 S ATOM 12 C LIG 1 -3.359 -1.647 0.482 0.00 0.00 +0.075 C ENDBRANCH 2 11 BRANCH 4 13 ATOM 13 C LIG 1 -1.041 1.084 -4.455 0.00 0.00 +0.349 C ATOM 14 O LIG 1 -1.733 0.692 -5.423 0.00 0.00 -0.244 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.244 2.205 -4.532 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.223 2.926 -5.769 0.00 0.00 +0.209 C ATOM 17 C LIG 1 0.711 4.110 -5.632 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 6 ENDMDL MODEL 2129 REMARK Name = DCSD002369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.127 0.133 1.055 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.858 -0.269 0.672 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.086 0.337 -0.304 0.00 0.00 +0.155 C ATOM 4 O LIG 1 1.222 -0.576 -0.225 0.00 0.00 -0.449 OA ATOM 5 C LIG 1 1.030 -1.599 0.663 0.00 0.00 +0.341 C ATOM 6 O LIG 1 1.808 -2.495 0.926 0.00 0.00 -0.245 OA ATOM 7 C LIG 1 -0.454 0.319 -1.741 0.00 0.00 +0.047 C ATOM 8 C LIG 1 0.537 0.929 -2.730 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.969 2.330 -2.306 0.00 0.00 +0.145 C ATOM 10 C LIG 1 1.539 2.334 -0.889 0.00 0.00 +0.036 C ATOM 11 C LIG 1 0.557 1.736 0.117 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -0.293 -1.399 1.230 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -0.941 -2.174 2.176 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -2.220 -1.775 2.566 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -2.810 -0.628 2.009 0.00 0.00 +0.037 A ENDROOT BRANCH 14 16 ATOM 16 O LIG 1 -2.902 -2.502 3.494 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -2.250 -3.655 4.022 0.00 0.00 +0.253 C ENDBRANCH 14 16 BRANCH 9 18 ATOM 18 O LIG 1 1.956 2.796 -3.220 0.00 0.00 -0.227 OA BRANCH 18 19 ATOM 19 S LIG 1 2.200 4.404 -3.353 0.00 0.00 +0.096 S ATOM 20 O LIG 1 0.924 5.075 -3.499 0.00 0.00 -0.146 OA ATOM 21 O LIG 1 3.181 4.825 -2.374 0.00 0.00 -0.146 OA ATOM 22 C LIG 1 2.988 4.361 -4.942 0.00 0.00 +0.210 C ENDBRANCH 18 19 ENDBRANCH 9 18 TORSDOF 3 ENDMDL MODEL 2130 REMARK Name = DCSD002370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.911 -1.942 -1.436 0.00 0.00 +0.203 C ATOM 2 C LIG 1 3.574 -2.694 -1.483 0.00 0.00 +0.153 C ATOM 3 S LIG 1 2.672 -2.669 -3.074 0.00 0.00 -0.118 S ATOM 4 C LIG 1 1.144 -2.011 -2.237 0.00 0.00 +0.068 C ATOM 5 C LIG 1 0.292 -1.268 -3.268 0.00 0.00 +0.013 C ATOM 6 C LIG 1 0.363 -3.208 -1.675 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.693 -1.054 -1.156 0.00 0.00 +0.184 C ATOM 8 N LIG 1 2.986 -1.572 -0.745 0.00 0.00 -0.260 N ATOM 9 C LIG 1 4.139 -0.843 -0.681 0.00 0.00 +0.249 C ATOM 10 O LIG 1 4.381 0.279 -0.296 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 6.618 -3.715 -1.057 0.00 0.00 +0.422 C ATOM 12 O LIG 1 6.456 -4.305 -2.119 0.00 0.00 -0.225 OA ATOM 13 N LIG 1 5.946 -2.596 -0.639 0.00 0.00 -0.158 N ATOM 14 H LIG 1 6.176 -2.207 0.262 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 15 O LIG 1 7.516 -4.082 -0.095 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C LIG 1 8.303 -5.243 -0.386 0.00 0.00 +0.237 C BRANCH 16 20 ATOM 17 C LIG 1 10.953 -5.998 2.903 0.00 0.00 +0.000 A ATOM 18 C LIG 1 9.683 -6.574 2.884 0.00 0.00 -0.000 A ATOM 19 C LIG 1 8.821 -6.328 1.815 0.00 0.00 -0.001 A ATOM 20 C LIG 1 9.230 -5.507 0.764 0.00 0.00 +0.021 A ATOM 21 C LIG 1 10.501 -4.931 0.783 0.00 0.00 -0.001 A ATOM 22 C LIG 1 11.362 -5.177 1.852 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 7 23 ATOM 23 C LIG 1 0.761 -0.852 0.021 0.00 0.00 +0.336 C ATOM 24 O LIG 1 1.046 -1.135 1.177 0.00 0.00 -0.248 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.415 -0.318 -0.415 0.00 0.00 -0.443 OA ATOM 26 C LIG 1 -1.393 -0.074 0.600 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 7 23 TORSDOF 6 ENDMDL MODEL 2131 REMARK Name = DCSD002372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.355 2.301 4.712 0.00 0.00 +0.174 C ATOM 2 O LIG 1 2.194 1.636 4.111 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.846 4.308 6.116 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.785 3.537 5.431 0.00 0.00 +0.035 A ATOM 5 C LIG 1 3.126 3.920 5.418 0.00 0.00 +0.005 A ATOM 6 C LIG 1 3.528 5.075 6.090 0.00 0.00 +0.030 A ATOM 7 C LIG 1 2.589 5.846 6.775 0.00 0.00 +0.140 A ATOM 8 F LIG 1 2.975 6.954 7.420 0.00 0.00 -0.204 F ATOM 9 C LIG 1 1.248 5.462 6.788 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -0.118 1.911 4.747 0.00 0.00 +0.081 C BRANCH 10 11 ATOM 11 C LIG 1 -0.410 0.612 3.995 0.00 0.00 +0.118 C BRANCH 11 12 ATOM 12 C LIG 1 -1.867 0.208 4.068 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -2.748 0.837 4.640 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.034 -0.964 3.387 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 -3.371 -1.475 3.359 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 2132 REMARK Name = DCSD002373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.581 1.324 -1.474 0.00 0.00 +0.023 C ATOM 2 C LIG 1 1.138 0.652 -0.305 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.330 -0.173 0.392 0.00 0.00 +0.165 A ATOM 4 N LIG 1 -1.026 -0.415 0.045 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.643 0.232 -1.120 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -1.468 -1.238 0.921 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -0.363 -1.534 1.861 0.00 0.00 +0.120 A ATOM 8 N LIG 1 0.701 -0.886 1.524 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 -0.694 1.137 -1.855 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 2.445 0.900 0.011 0.00 0.00 -0.125 N ATOM 11 H LIG 1 2.835 0.447 0.807 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.962 1.525 -0.566 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2133 REMARK Name = DCSD002375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.214 C ATOM 9 C LIG 1 5.473 -1.890 0.297 0.00 0.00 +0.079 C ATOM 10 C LIG 1 4.923 -1.393 -1.008 0.00 0.00 +0.079 C BRANCH 8 11 ATOM 11 N LIG 1 3.865 -3.633 -0.553 0.00 0.00 +0.588 N ATOM 12 H LIG 1 4.744 -4.062 -0.877 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.499 -4.221 0.209 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.193 -3.685 -1.331 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2134 REMARK Name = DCSD002376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.660 3.859 0.038 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.360 4.345 -1.047 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -2.404 2.577 0.451 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -2.705 2.301 1.373 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.716 1.593 -0.379 0.00 0.00 +0.196 C ATOM 6 C LIG 1 -0.241 1.321 -0.024 0.00 0.00 +0.135 C ATOM 7 N LIG 1 -0.643 -0.031 0.327 0.00 0.00 -0.203 N ATOM 8 H LIG 1 -0.146 -0.843 0.668 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.960 0.131 0.034 0.00 0.00 +0.263 C ATOM 10 O LIG 1 -2.908 -0.617 0.100 0.00 0.00 -0.271 OA BRANCH 6 11 ATOM 11 C LIG 1 0.799 1.293 -1.130 0.00 0.00 +0.133 C BRANCH 11 12 ATOM 12 C LIG 1 1.161 2.680 -1.606 0.00 0.00 +0.319 C ATOM 13 O LIG 1 0.677 3.720 -1.181 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 2.109 2.578 -2.584 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 2.557 3.819 -3.140 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 3 5 BRANCH 1 16 ATOM 16 O LIG 1 -3.313 4.528 1.035 0.00 0.00 -0.428 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.653 5.891 0.752 0.00 0.00 +0.237 C BRANCH 17 21 ATOM 18 C LIG 1 -5.670 7.562 4.149 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.282 7.649 4.051 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -3.626 7.106 2.946 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -4.359 6.475 1.940 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -5.747 6.389 2.039 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -6.403 6.933 3.144 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 2135 REMARK Name = DCSD002377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.565 -0.678 -1.956 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -1.490 0.359 -1.422 0.00 0.00 +0.099 C ATOM 3 N LIG 1 -1.427 0.946 -0.265 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 -0.369 0.540 0.500 0.00 0.00 +0.100 C ATOM 5 C LIG 1 0.178 -0.850 0.378 0.00 0.00 +0.099 C ATOM 6 N LIG 1 1.509 -0.779 1.022 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 1.526 0.416 1.534 0.00 0.00 +0.101 C ATOM 8 C LIG 1 0.400 1.310 1.267 0.00 0.00 +0.041 C ATOM 9 C LIG 1 0.239 -1.264 -1.059 0.00 0.00 +0.022 C ENDROOT TORSDOF 0 ENDMDL MODEL 2136 REMARK Name = DCSD002378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 1.083 1.334 0.00 0.00 +0.099 A ATOM 2 N LIG 1 -0.448 1.427 2.044 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -1.604 0.905 1.595 0.00 0.00 +0.138 A ATOM 4 N LIG 1 -1.770 0.096 0.531 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -0.641 -0.211 -0.147 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.773 -1.144 -1.322 0.00 0.00 +0.064 C ATOM 7 C LIG 1 0.450 -1.104 -2.241 0.00 0.00 +0.095 C ATOM 8 N LIG 1 1.678 -1.231 -1.454 0.00 0.00 -0.213 NA ATOM 9 H LIG 1 2.477 -1.287 -2.086 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.847 -0.072 -0.567 0.00 0.00 +0.118 C ATOM 11 C LIG 1 0.616 0.251 0.227 0.00 0.00 +0.028 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.836 1.262 2.357 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -3.177 2.707 2.577 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -4.000 1.877 1.636 0.00 0.00 +0.008 C ENDBRANCH 3 12 TORSDOF 1 ENDMDL MODEL 2137 REMARK Name = DCSD002379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.492 3.954 -0.652 0.00 0.00 -0.225 A ATOM 2 C LIG 1 0.119 4.725 0.437 0.00 0.00 -0.147 A ATOM 3 N LIG 1 0.219 4.318 1.722 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 0.717 3.077 1.922 0.00 0.00 +0.460 A ATOM 5 C LIG 1 1.118 2.229 0.903 0.00 0.00 -0.002 A ATOM 6 C LIG 1 1.000 2.683 -0.406 0.00 0.00 -0.247 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.667 0.853 1.203 0.00 0.00 -0.203 C ATOM 8 C LIG 1 3.097 0.657 0.690 0.00 0.00 +0.584 C ATOM 9 N LIG 1 3.159 -0.769 0.371 0.00 0.00 -0.218 NA ATOM 10 H LIG 1 3.221 -1.295 1.244 0.00 0.00 +0.126 HD ATOM 11 C LIG 1 1.878 -1.067 -0.264 0.00 0.00 +0.089 C ATOM 12 C LIG 1 0.871 -0.309 0.587 0.00 0.00 +0.025 C ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 2138 REMARK Name = DCSD002380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.216 2.485 -1.675 0.00 0.00 -0.000 A ATOM 2 C LIG 1 6.009 1.985 -0.390 0.00 0.00 -0.000 A ATOM 3 C LIG 1 4.731 1.590 0.007 0.00 0.00 -0.004 A ATOM 4 C LIG 1 3.661 1.696 -0.881 0.00 0.00 -0.021 A ATOM 5 C LIG 1 3.868 2.196 -2.166 0.00 0.00 -0.004 A ATOM 6 C LIG 1 5.146 2.591 -2.563 0.00 0.00 -0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 10.097 3.681 -2.882 0.00 0.00 +0.000 A ATOM 8 C LIG 1 9.238 4.603 -2.284 0.00 0.00 +0.000 A ATOM 9 C LIG 1 7.960 4.209 -1.887 0.00 0.00 +0.000 A ATOM 10 C LIG 1 7.542 2.894 -2.087 0.00 0.00 -0.000 A ATOM 11 C LIG 1 8.401 1.972 -2.685 0.00 0.00 +0.000 A ATOM 12 C LIG 1 9.679 2.366 -3.082 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 2.280 1.270 -0.452 0.00 0.00 +0.048 C BRANCH 13 14 ATOM 14 C LIG 1 1.503 2.412 0.175 0.00 0.00 +0.100 C ATOM 15 N LIG 1 0.939 3.303 -0.807 0.00 0.00 -0.207 N ATOM 16 H LIG 1 1.404 3.551 -1.675 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -0.314 3.787 -0.437 0.00 0.00 +0.241 C ATOM 18 O LIG 1 -1.005 4.585 -1.051 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.642 3.175 0.913 0.00 0.00 +0.080 C ATOM 20 C LIG 1 -2.111 2.830 1.063 0.00 0.00 +0.010 C ATOM 21 C LIG 1 0.275 1.948 0.950 0.00 0.00 +0.031 C ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 2139 REMARK Name = DCSD002381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.187 2.046 2.708 0.00 0.00 +0.180 S ATOM 2 O LIG 1 0.507 1.110 3.575 0.00 0.00 -0.125 OA ATOM 3 O LIG 1 0.544 3.110 2.044 0.00 0.00 -0.125 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.090 1.213 1.636 0.00 0.00 +0.098 NA ATOM 5 C LIG 1 -0.475 0.496 0.752 0.00 0.00 +0.381 C ATOM 6 N LIG 1 0.897 0.469 0.759 0.00 0.00 -0.033 NA ATOM 7 C LIG 1 1.507 -0.240 -0.130 0.00 0.00 +0.235 C ATOM 8 C LIG 1 0.889 -1.052 -1.188 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.444 -1.053 -1.220 0.00 0.00 -0.009 C ATOM 10 C LIG 1 -1.284 -0.288 -0.257 0.00 0.00 +0.152 C ENDBRANCH 1 4 BRANCH 1 14 ATOM 11 C LIG 1 -3.308 4.158 5.277 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.809 4.781 4.133 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.855 4.135 3.346 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -1.401 2.865 3.704 0.00 0.00 +0.151 A ATOM 15 C LIG 1 -1.900 2.243 4.848 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -2.854 2.889 5.635 0.00 0.00 +0.002 A ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2140 REMARK Name = DCSD002382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.680 -1.252 -1.351 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.033 -0.223 -1.841 0.00 0.00 +0.084 C ATOM 3 C LIG 1 -0.679 0.892 -1.056 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.423 0.714 0.401 0.00 0.00 +0.148 A ATOM 5 N LIG 1 0.399 -0.486 0.892 0.00 0.00 -0.287 N ATOM 6 C LIG 1 0.430 -0.330 2.261 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -0.270 0.793 2.527 0.00 0.00 +0.119 A ATOM 8 N LIG 1 -0.803 1.452 1.406 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.888 -1.357 0.110 0.00 0.00 +0.082 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -0.190 -0.203 -3.349 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -1.382 -0.252 -3.762 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 0.891 -0.141 -3.997 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2141 REMARK Name = DCSD002383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -2.281 0.727 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.409 -1.073 0.752 0.00 0.00 +0.016 C ATOM 3 C LIG 1 0.590 0.185 0.794 0.00 0.00 +0.195 C ATOM 4 N LIG 1 -0.790 -0.068 0.292 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.115 0.926 -0.622 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -0.035 1.690 -0.870 0.00 0.00 +0.116 C ATOM 7 BR LIG 1 0.093 3.111 -2.023 0.00 0.00 -0.030 Br ATOM 8 C LIG 1 -1.370 -1.312 0.411 0.00 0.00 +0.067 C ATOM 9 N LIG 1 1.036 1.226 -0.123 0.00 0.00 -0.207 N ATOM 10 H LIG 1 1.902 1.742 -0.050 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -0.633 -2.406 0.663 0.00 0.00 +0.016 C ENDROOT TORSDOF 0 ENDMDL MODEL 2142 REMARK Name = DCSD002384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 1.276 -1.117 0.00 0.00 +0.226 C ATOM 2 O LIG 1 -0.401 1.348 -1.997 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 -2.475 1.959 -1.149 0.00 0.00 -0.278 N ATOM 4 C LIG 1 -3.452 1.926 -0.060 0.00 0.00 +0.093 C ATOM 5 C LIG 1 -4.153 0.576 0.049 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -3.324 -0.478 0.780 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -1.985 -0.799 0.121 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -1.024 0.385 0.087 0.00 0.00 +0.085 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.823 2.767 -2.311 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 C LIG 1 -2.405 4.218 -2.146 0.00 0.00 +0.131 C BRANCH 10 11 ATOM 11 N LIG 1 -2.768 5.017 -3.285 0.00 0.00 -0.130 NA ATOM 12 H LIG 1 -3.644 4.839 -3.750 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.254 5.862 -3.478 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 2143 REMARK Name = DCSD002385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.432 -3.397 -3.395 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.342 -3.773 -2.611 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -0.270 -3.369 -1.277 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -1.289 -2.591 -0.729 0.00 0.00 +0.155 A ATOM 5 C LIG 1 -2.379 -2.215 -1.513 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -2.451 -2.618 -2.847 0.00 0.00 +0.021 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.720 -4.586 -3.183 0.00 0.00 +0.284 C ATOM 8 O LIG 1 1.696 -4.949 -2.503 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 0.600 -4.962 -4.517 0.00 0.00 -0.084 N ATOM 10 H LIG 1 1.308 -5.528 -4.974 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.213 -4.663 -5.046 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -3.417 -1.426 -0.971 0.00 0.00 -0.125 N ATOM 13 H LIG 1 -3.339 -1.100 -0.030 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -4.163 -1.129 -1.565 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 4 15 ATOM 15 O LIG 1 -1.200 -2.205 0.583 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.139 -3.245 1.553 0.00 0.00 +0.198 C ATOM 17 C LIG 1 0.096 -3.077 2.414 0.00 0.00 +0.185 C ATOM 18 O LIG 1 -0.260 -2.173 3.474 0.00 0.00 -0.350 OA ATOM 19 C LIG 1 -1.683 -1.996 3.471 0.00 0.00 +0.146 C ATOM 20 C LIG 1 -2.255 -3.056 2.550 0.00 0.00 +0.078 C ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 2144 REMARK Name = DCSD002386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.364 1.217 0.116 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -0.688 0.095 0.860 0.00 0.00 +0.131 C ATOM 3 N LIG 1 0.595 -0.282 0.258 0.00 0.00 -0.241 N ATOM 4 C LIG 1 1.381 0.802 -0.316 0.00 0.00 +0.103 C ATOM 5 C LIG 1 0.575 1.534 -1.383 0.00 0.00 +0.066 C ATOM 6 C LIG 1 1.134 -1.570 0.352 0.00 0.00 +0.405 C ATOM 7 O LIG 1 2.206 -1.912 -0.142 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.827 1.887 -0.926 0.00 0.00 +0.072 C ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -1.415 2.890 -1.648 0.00 0.00 -0.133 N ATOM 10 H LIG 1 -0.902 3.299 -2.395 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -2.335 3.175 -1.398 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 1 12 ATOM 12 C LIG 1 -2.715 1.543 0.604 0.00 0.00 +0.340 C ATOM 13 O LIG 1 -3.712 1.461 -0.088 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.619 1.927 1.899 0.00 0.00 -0.446 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.861 2.279 2.519 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -3.597 2.685 3.954 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 O LIG 1 0.334 -2.422 1.068 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 0.817 -3.763 1.218 0.00 0.00 +0.138 C ATOM 19 C LIG 1 0.963 -4.385 -0.170 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.211 -4.532 2.046 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.163 -3.717 1.940 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 2145 REMARK Name = DCSD002387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 1.129 0.798 0.00 0.00 +0.108 C ATOM 2 C LIG 1 0.182 0.536 0.962 0.00 0.00 +0.133 C ATOM 3 N LIG 1 0.411 -0.580 0.033 0.00 0.00 -0.241 N ATOM 4 C LIG 1 -0.733 -1.450 -0.236 0.00 0.00 +0.105 C ATOM 5 C LIG 1 -1.909 -0.646 -0.785 0.00 0.00 +0.091 C ATOM 6 C LIG 1 1.677 -0.912 -0.463 0.00 0.00 +0.405 C ATOM 7 O LIG 1 1.898 -1.839 -1.240 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.139 0.617 -0.003 0.00 0.00 +0.179 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.465 2.356 1.558 0.00 0.00 +0.342 C ATOM 10 O LIG 1 -2.225 3.227 1.174 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.745 2.322 2.706 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.909 3.458 3.562 0.00 0.00 +0.209 C ATOM 13 C LIG 1 -0.048 3.276 4.793 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 8 14 ATOM 14 O LIG 1 -3.379 1.203 -0.153 0.00 0.00 -0.291 OA ATOM 15 H LIG 1 -3.912 0.687 -0.765 0.00 0.00 +0.000 HD ENDBRANCH 8 14 BRANCH 6 16 ATOM 16 O LIG 1 2.662 -0.090 0.018 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 3.992 -0.365 -0.436 0.00 0.00 +0.138 C ATOM 18 C LIG 1 4.372 -1.780 -0.000 0.00 0.00 +0.044 C ATOM 19 C LIG 1 4.920 0.662 0.208 0.00 0.00 +0.044 C ATOM 20 C LIG 1 4.022 -0.237 -1.958 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 6 ENDMDL MODEL 2146 REMARK Name = DCSD002388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.367 0.062 -1.554 0.00 0.00 -0.268 NA ATOM 2 C LIG 1 -0.100 1.134 -0.582 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -0.514 0.720 0.834 0.00 0.00 +0.172 C ATOM 4 C LIG 1 0.136 -0.602 1.195 0.00 0.00 +0.164 C ATOM 5 O LIG 1 0.631 -0.820 2.299 0.00 0.00 -0.295 OA ATOM 6 C LIG 1 0.032 -1.687 0.149 0.00 0.00 +0.082 C ATOM 7 C LIG 1 0.411 -1.141 -1.224 0.00 0.00 +0.080 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.180 1.821 1.792 0.00 0.00 +0.325 C ATOM 9 O LIG 1 0.886 1.911 2.387 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.235 2.679 1.887 0.00 0.00 -0.448 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.049 3.785 2.776 0.00 0.00 +0.209 C ATOM 12 C LIG 1 -2.300 4.638 2.770 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 13 ATOM 13 C LIG 1 -0.051 0.514 -2.910 0.00 0.00 +0.099 C BRANCH 13 17 ATOM 14 C LIG 1 -3.111 3.066 -4.504 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.046 3.615 -3.790 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.051 2.786 -3.272 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -1.122 1.407 -3.468 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -2.187 0.857 -4.181 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -3.181 1.686 -4.699 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2147 REMARK Name = DCSD002390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.990 3.236 3.120 0.00 0.00 -0.246 N ATOM 2 C LIG 1 3.248 3.729 2.095 0.00 0.00 +0.223 C ATOM 3 N LIG 1 2.713 4.985 2.132 0.00 0.00 -0.218 NA ATOM 4 C LIG 1 2.965 5.804 3.098 0.00 0.00 +0.066 C ATOM 5 C LIG 1 3.876 5.468 4.250 0.00 0.00 +0.068 C ATOM 6 C LIG 1 3.160 5.832 5.558 0.00 0.00 +0.126 C ATOM 7 N LIG 1 2.649 7.209 5.511 0.00 0.00 -0.275 N ATOM 8 C LIG 1 1.711 7.476 4.418 0.00 0.00 +0.100 C ATOM 9 C LIG 1 3.013 8.231 6.399 0.00 0.00 +0.228 C ATOM 10 O LIG 1 2.569 9.385 6.305 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 2.367 7.192 3.073 0.00 0.00 +0.067 C ATOM 12 C LIG 1 4.327 4.032 4.290 0.00 0.00 +0.266 C ATOM 13 O LIG 1 4.940 3.554 5.239 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 5.339 -0.710 2.999 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.972 -0.439 2.947 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.521 0.880 2.987 0.00 0.00 +0.018 A ATOM 17 C LIG 1 4.437 1.928 3.080 0.00 0.00 +0.069 A ATOM 18 C LIG 1 5.804 1.657 3.132 0.00 0.00 +0.018 A ATOM 19 C LIG 1 6.255 0.338 3.091 0.00 0.00 +0.002 A ENDBRANCH 1 17 BRANCH 9 20 ATOM 20 C LIG 1 4.006 7.867 7.515 0.00 0.00 +0.111 C ATOM 21 C LIG 1 4.593 9.023 8.340 0.00 0.00 +0.099 C ATOM 22 N LIG 1 5.950 8.371 8.280 0.00 0.00 -0.217 NA ATOM 23 H LIG 1 6.140 7.786 9.094 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 5.456 7.574 7.100 0.00 0.00 +0.099 C ENDBRANCH 9 20 BRANCH 2 25 ATOM 25 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.207 N ATOM 26 H LIG 1 3.387 2.110 0.898 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 C LIG 1 2.235 3.610 -0.130 0.00 0.00 +0.096 C ATOM 28 C LIG 1 0.742 3.312 0.064 0.00 0.00 +0.022 C ATOM 29 C LIG 1 0.404 1.832 -0.120 0.00 0.00 +0.002 C ATOM 30 C LIG 1 0.904 1.304 -1.462 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.393 1.573 -1.660 0.00 0.00 +0.002 C ATOM 32 C LIG 1 2.727 3.054 -1.473 0.00 0.00 +0.022 C ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 4 ENDMDL MODEL 2148 REMARK Name = DCSD002392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 0.072 1.007 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.893 -0.899 1.797 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.953 -1.579 1.236 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -3.797 -2.633 1.798 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -3.671 -3.084 2.921 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.219 N ATOM 7 C LIG 1 -4.522 -2.205 -0.336 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -5.132 -2.216 -1.390 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -3.392 -1.321 -0.055 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -2.792 -0.367 -0.852 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.715 0.335 -0.304 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.149 C BRANCH 12 13 ATOM 13 C LIG 1 -7.002 -3.335 1.471 0.00 0.00 +0.227 C BRANCH 13 14 ATOM 14 O LIG 1 -6.758 -2.765 2.751 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.509 -1.672 3.093 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -6.983 -0.704 3.949 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -7.748 0.409 4.298 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -9.039 0.555 3.790 0.00 0.00 +0.140 A ATOM 19 F LIG 1 -9.774 1.624 4.125 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -9.565 -0.413 2.934 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -8.800 -1.526 2.586 0.00 0.00 +0.039 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 2149 REMARK Name = DCSD002393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.057 -1.348 1.196 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -1.748 -1.726 0.170 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -1.510 -1.152 -1.074 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 -2.508 -1.759 -2.339 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.645 -0.231 -1.398 0.00 0.00 -0.198 NA ATOM 6 C LIG 1 0.123 0.222 -0.374 0.00 0.00 +0.169 A ATOM 7 N LIG 1 1.050 1.104 -0.342 0.00 0.00 -0.262 N ATOM 8 C LIG 1 1.647 1.959 -1.353 0.00 0.00 +0.137 C ATOM 9 C LIG 1 1.522 1.138 1.167 0.00 0.00 +0.351 C ATOM 10 O LIG 1 2.411 1.895 1.516 0.00 0.00 -0.244 OA ATOM 11 N LIG 1 0.757 0.212 1.849 0.00 0.00 -0.188 NA ATOM 12 C LIG 1 -0.042 -0.314 0.981 0.00 0.00 +0.139 A ENDROOT TORSDOF 0 ENDMDL MODEL 2150 REMARK Name = DCSD002394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.384 -1.101 -1.260 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 -0.244 -0.784 -2.133 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.370 0.563 -1.731 0.00 0.00 +0.047 C ATOM 4 C LIG 1 0.570 0.682 -0.252 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.349 1.676 0.315 0.00 0.00 +0.137 A ATOM 6 CL LIG 1 2.192 2.856 -0.612 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 1.515 1.833 1.644 0.00 0.00 -0.213 NA ATOM 8 C LIG 1 0.853 0.945 2.407 0.00 0.00 +0.199 A ATOM 9 N LIG 1 0.060 -0.057 1.983 0.00 0.00 -0.227 NA ATOM 10 C LIG 1 -0.077 -0.164 0.642 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -0.922 -1.303 0.125 0.00 0.00 +0.119 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.089 -2.289 -1.740 0.00 0.00 +0.099 C BRANCH 12 16 ATOM 13 C LIG 1 -6.136 -2.436 -0.319 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.843 -1.801 -1.526 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -4.527 -1.753 -1.988 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.505 -2.341 -1.243 0.00 0.00 -0.006 A ATOM 17 C LIG 1 -3.798 -2.976 -0.036 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -5.113 -3.023 0.426 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2151 REMARK Name = DCSD002395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.176 A ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.176 A ATOM 9 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.040 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.048 -0.158 -0.316 0.00 0.00 +0.051 A ATOM 11 S LIG 1 -0.015 -1.867 -0.444 0.00 0.00 -0.048 S ATOM 12 C LIG 1 0.296 -1.728 -2.126 0.00 0.00 +0.201 A ATOM 13 N LIG 1 0.440 -0.509 -2.596 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 0.297 0.390 -1.557 0.00 0.00 +0.107 A BRANCH 12 15 ATOM 15 N LIG 1 0.377 -2.855 -2.881 0.00 0.00 -0.100 N ATOM 16 H LIG 1 0.211 -3.785 -2.481 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 0.515 -2.814 -3.897 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 2152 REMARK Name = DCSD002396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.052 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.171 A ATOM 3 F LIG 1 2.218 0.777 -1.120 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.195 A ATOM 5 F LIG 1 -0.050 0.110 0.223 0.00 0.00 -0.199 F ATOM 6 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.177 A ATOM 7 F LIG 1 -1.787 -1.728 -0.807 0.00 0.00 -0.201 F ATOM 8 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.080 A ATOM 9 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.046 S ATOM 10 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 11 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.094 A ENDROOT BRANCH 10 13 ATOM 13 N LIG 1 -0.200 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 14 H LIG 1 -1.031 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.474 -3.925 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 10 13 TORSDOF 1 ENDMDL MODEL 2153 REMARK Name = DCSD002397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.406 -2.189 4.689 0.00 0.00 +0.240 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.824 -1.805 4.996 0.00 0.00 +0.072 A ATOM 3 S LIG 1 5.004 -1.757 3.752 0.00 0.00 -0.049 S ATOM 4 C LIG 1 6.174 -1.280 4.914 0.00 0.00 +0.200 A ATOM 5 N LIG 1 5.751 -1.154 6.152 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 4.404 -1.455 6.197 0.00 0.00 +0.107 A BRANCH 4 7 ATOM 7 N LIG 1 7.455 -1.059 4.515 0.00 0.00 -0.100 N ATOM 8 H LIG 1 7.731 -1.124 3.530 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 8.172 -0.728 5.169 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.470 OA BRANCH 10 14 ATOM 11 C LIG 1 -2.237 -1.597 3.033 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.586 -0.401 2.730 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.243 -0.234 3.067 0.00 0.00 +0.037 A ATOM 14 C LIG 1 0.449 -1.262 3.706 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -0.202 -2.458 4.009 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.545 -2.626 3.672 0.00 0.00 +0.003 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2154 REMARK Name = DCSD002398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.153 1.856 -0.265 0.00 0.00 +0.124 A ATOM 2 N LIG 1 2.097 2.389 0.439 0.00 0.00 -0.188 NA ATOM 3 C LIG 1 2.660 1.689 1.491 0.00 0.00 +0.370 A ATOM 4 N LIG 1 2.377 0.500 1.938 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.388 -0.162 1.277 0.00 0.00 +0.170 A ATOM 6 N LIG 1 0.916 -1.341 1.530 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.202 -2.364 2.516 0.00 0.00 +0.137 C ATOM 8 C LIG 1 -0.156 -1.507 0.430 0.00 0.00 +0.340 A ATOM 9 O LIG 1 -0.820 -2.510 0.261 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -0.204 -0.243 -0.449 0.00 0.00 -0.210 N ATOM 11 C LIG 1 -1.075 0.091 -1.691 0.00 0.00 +0.327 C ATOM 12 O LIG 1 -0.550 0.849 -2.498 0.00 0.00 -0.249 OA ATOM 13 N LIG 1 -2.318 -0.456 -1.821 0.00 0.00 -0.262 N ATOM 14 C LIG 1 -3.191 -1.214 -0.948 0.00 0.00 +0.097 C ATOM 15 C LIG 1 -4.345 -0.706 -1.823 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.304 -0.310 -2.877 0.00 0.00 +0.097 C ATOM 17 C LIG 1 0.707 0.497 0.085 0.00 0.00 +0.126 A ENDROOT BRANCH 3 18 ATOM 18 O LIG 1 3.637 2.407 2.099 0.00 0.00 -0.243 OA ATOM 19 H LIG 1 4.029 1.912 2.836 0.00 0.00 +0.000 HD ENDBRANCH 3 18 TORSDOF 1 ENDMDL MODEL 2155 REMARK Name = DCSD002399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.813 1.011 -1.784 0.00 0.00 +0.322 A ATOM 2 N LIG 1 -0.429 1.407 -0.603 0.00 0.00 -0.175 NA ATOM 3 C LIG 1 0.019 0.417 0.212 0.00 0.00 +0.171 A ATOM 4 N LIG 1 0.462 0.448 1.412 0.00 0.00 -0.261 N ATOM 5 C LIG 1 0.666 1.520 2.371 0.00 0.00 +0.137 C ATOM 6 C LIG 1 0.808 -1.057 1.754 0.00 0.00 +0.351 C ATOM 7 O LIG 1 1.259 -1.351 2.848 0.00 0.00 -0.244 OA ATOM 8 N LIG 1 0.500 -1.806 0.635 0.00 0.00 -0.188 NA ATOM 9 C LIG 1 0.050 -0.977 -0.248 0.00 0.00 +0.140 A ATOM 10 C LIG 1 -0.416 -1.267 -1.607 0.00 0.00 +0.126 A ATOM 11 N LIG 1 -0.827 -0.270 -2.320 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 12 ATOM 12 O LIG 1 -1.277 1.927 -2.670 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.280 3.250 -2.165 0.00 0.00 +0.235 C BRANCH 13 17 ATOM 14 C LIG 1 -2.878 5.884 -5.151 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.729 5.284 -4.223 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -3.209 4.428 -3.252 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.839 4.171 -3.210 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -0.988 4.771 -4.138 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -1.508 5.628 -5.109 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 2156 REMARK Name = DCSD002400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.010 S ATOM 8 O LIG 1 -1.197 1.240 1.940 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -0.135 0.603 4.133 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -1.760 -1.089 2.963 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 O LIG 1 3.671 -3.486 -0.677 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 4.447 -3.849 -1.134 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 2157 REMARK Name = DCSD002401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 1.488 3.054 0.00 0.00 +0.144 C ATOM 2 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.313 N ATOM 3 C LIG 1 0.826 -0.709 3.233 0.00 0.00 +0.079 C ATOM 4 C LIG 1 1.180 0.052 4.495 0.00 0.00 +0.098 C ATOM 5 C LIG 1 2.571 -0.319 4.904 0.00 0.00 +0.016 C ATOM 6 C LIG 1 3.109 -1.502 4.548 0.00 0.00 -0.020 C ATOM 7 C LIG 1 4.479 -1.931 4.974 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.353 -2.441 3.722 0.00 0.00 -0.003 C ATOM 9 C LIG 1 1.243 -2.100 3.049 0.00 0.00 +0.018 C ATOM 10 N LIG 1 1.004 1.491 4.180 0.00 0.00 -0.227 NA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 12 C LIG 1 0.812 -0.853 0.236 0.00 0.00 +0.041 C ATOM 13 C LIG 1 0.283 -1.257 -1.141 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -0.914 -2.092 -1.032 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -0.678 -2.954 -0.540 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.985 -1.404 -0.309 0.00 0.00 +0.091 C ATOM 17 C LIG 1 -1.544 -1.007 1.100 0.00 0.00 +0.041 C ENDBRANCH 2 11 BRANCH 1 22 ATOM 18 C LIG 1 0.312 4.829 1.345 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -1.052 4.990 1.100 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -1.953 4.002 1.496 0.00 0.00 +0.139 A ATOM 21 C LIG 1 -1.490 2.852 2.137 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -0.127 2.692 2.382 0.00 0.00 +0.037 A ATOM 23 C LIG 1 0.774 3.680 1.986 0.00 0.00 +0.003 A BRANCH 20 24 ATOM 24 O LIG 1 -3.284 4.158 1.257 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 -4.149 3.109 1.688 0.00 0.00 +0.253 C ENDBRANCH 20 24 ENDBRANCH 1 22 TORSDOF 3 ENDMDL MODEL 2158 REMARK Name = DCSD002402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.722 3.058 4.067 0.00 0.00 -0.003 C ATOM 2 C LIG 1 -0.656 2.455 5.397 0.00 0.00 -0.020 C ATOM 3 C LIG 1 -1.429 3.136 6.484 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.080 1.346 5.610 0.00 0.00 +0.016 C ATOM 5 C LIG 1 0.876 0.724 4.505 0.00 0.00 +0.098 C ATOM 6 N LIG 1 0.928 -0.759 4.548 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 0.641 -1.116 3.334 0.00 0.00 +0.123 C ATOM 8 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.317 N ATOM 9 C LIG 1 0.232 1.093 3.182 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -0.315 2.429 2.953 0.00 0.00 +0.018 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.089 C ATOM 12 C LIG 1 -1.777 0.121 1.002 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -2.292 0.066 -0.436 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -1.555 0.984 -1.306 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.693 1.940 -0.977 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.122 0.682 -1.316 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.477 0.761 0.089 0.00 0.00 +0.041 C ENDBRANCH 8 11 BRANCH 7 18 ATOM 18 C LIG 1 0.635 -2.526 2.859 0.00 0.00 +0.096 C BRANCH 18 19 ATOM 19 C LIG 1 -0.735 -3.182 2.993 0.00 0.00 +0.150 C BRANCH 19 20 ATOM 20 O LIG 1 -1.119 -3.211 4.361 0.00 0.00 -0.351 OA ATOM 21 C LIG 1 -2.391 -3.821 4.533 0.00 0.00 +0.174 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 2159 REMARK Name = DCSD002403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.127 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.241 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.204 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.118 A ATOM 6 BR LIG 1 1.074 -2.292 5.120 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.050 0.129 -0.279 0.00 0.00 -0.167 N ATOM 9 H LIG 1 -0.921 -0.167 -0.734 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.714 1.039 -1.003 0.00 0.00 +0.325 C ATOM 11 O LIG 1 1.784 1.560 -0.719 0.00 0.00 -0.263 OA ENDBRANCH 2 8 BRANCH 3 12 ATOM 12 O LIG 1 -1.787 -1.698 0.945 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -2.619 -2.628 1.627 0.00 0.00 +0.254 C ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2160 REMARK Name = DCSD002404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.061 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.138 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.014 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A BRANCH 4 8 ATOM 8 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 3.781 -2.219 4.128 0.00 0.00 +0.253 C ENDBRANCH 4 8 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -1.400 -0.877 3.188 0.00 0.00 +0.034 A ATOM 11 S LIG 1 -2.869 -1.146 2.345 0.00 0.00 -0.052 S ATOM 12 C LIG 1 -3.310 -2.303 3.532 0.00 0.00 +0.200 A ATOM 13 N LIG 1 -2.448 -2.503 4.504 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 -1.353 -1.685 4.304 0.00 0.00 +0.103 A BRANCH 12 15 ATOM 15 N LIG 1 -4.502 -2.948 3.421 0.00 0.00 -0.100 N ATOM 16 H LIG 1 -5.125 -2.795 2.621 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -4.782 -3.680 4.083 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2161 REMARK Name = DCSD002405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.034 C ATOM 9 C LIG 1 5.172 -1.364 -0.631 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.424 -2.264 0.543 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 5.781 -1.733 -1.896 0.00 0.00 +0.365 C ATOM 12 O LIG 1 7.031 -1.909 -1.851 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 4.984 -1.828 -2.870 0.00 0.00 -0.246 OA ENDBRANCH 9 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2162 REMARK Name = DCSD002407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.124 0.262 5.070 0.00 0.00 +0.013 C ATOM 2 C LIG 1 -1.278 1.148 5.856 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 -2.030 2.101 7.083 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.051 1.217 5.654 0.00 0.00 +0.032 C ATOM 5 C LIG 1 0.708 0.346 4.629 0.00 0.00 +0.100 C ATOM 6 N LIG 1 1.833 0.989 3.903 0.00 0.00 -0.224 NA ATOM 7 C LIG 1 1.583 0.748 2.657 0.00 0.00 +0.178 C ATOM 8 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.311 N ATOM 9 C LIG 1 -0.323 -0.019 3.576 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -1.706 -0.327 3.938 0.00 0.00 +0.020 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -0.422 1.189 0.343 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -0.764 0.990 -1.134 0.00 0.00 +0.091 C ATOM 14 N LIG 1 0.224 0.143 -1.804 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 1.136 0.600 -1.770 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.322 -1.173 -1.171 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.706 -1.058 0.304 0.00 0.00 +0.041 C ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 2163 REMARK Name = DCSD002408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.473 4.418 -5.181 0.00 0.00 +0.341 C ATOM 2 N LIG 1 1.923 4.075 -4.061 0.00 0.00 +0.047 NA ATOM 3 N LIG 1 1.331 2.860 -4.291 0.00 0.00 -0.087 N ATOM 4 C LIG 1 1.485 2.377 -5.590 0.00 0.00 +0.275 C ATOM 5 O LIG 1 1.075 1.340 -6.082 0.00 0.00 -0.271 OA ATOM 6 C LIG 1 2.290 3.433 -6.289 0.00 0.00 +0.208 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.598 2.130 -3.259 0.00 0.00 +0.122 C ATOM 8 C LIG 1 -0.598 2.962 -2.782 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -1.345 2.263 -1.648 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -0.413 1.914 -0.491 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.786 1.095 -0.961 0.00 0.00 +0.002 C ATOM 12 C LIG 1 1.535 1.792 -2.095 0.00 0.00 +0.024 C ENDBRANCH 3 7 BRANCH 1 13 ATOM 13 N LIG 1 3.167 5.559 -5.394 0.00 0.00 -0.102 N ATOM 14 C LIG 1 3.734 5.810 -6.720 0.00 0.00 +0.265 C ATOM 15 C LIG 1 3.349 6.497 -4.360 0.00 0.00 +0.502 C ATOM 16 O LIG 1 2.907 6.362 -3.220 0.00 0.00 -0.201 OA BRANCH 15 17 ATOM 17 O LIG 1 4.076 7.590 -4.758 0.00 0.00 -0.424 OA BRANCH 17 18 ATOM 18 C LIG 1 4.303 8.592 -3.760 0.00 0.00 +0.140 C ATOM 19 C LIG 1 2.951 9.130 -3.293 0.00 0.00 +0.044 C ATOM 20 C LIG 1 5.130 9.703 -4.404 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.068 7.958 -2.599 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2164 REMARK Name = DCSD002409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.432 1.625 -2.826 0.00 0.00 +0.270 C ATOM 2 O LIG 1 1.693 2.738 -2.324 0.00 0.00 -0.386 OA ATOM 3 C LIG 1 2.620 3.457 -1.644 0.00 0.00 +0.439 C ATOM 4 O LIG 1 2.505 4.505 -1.038 0.00 0.00 -0.221 OA ATOM 5 N LIG 1 3.982 2.738 -1.711 0.00 0.00 -0.185 N ATOM 6 N LIG 1 3.851 1.621 -2.413 0.00 0.00 -0.124 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 2.245 -0.975 -7.471 0.00 0.00 +0.002 C ATOM 8 C LIG 1 2.513 -1.510 -6.146 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.331 -0.763 -5.043 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.805 0.630 -5.156 0.00 0.00 +0.041 C ATOM 11 C LIG 1 2.417 1.706 -4.318 0.00 0.00 +0.157 C ATOM 12 N LIG 1 2.860 2.742 -4.965 0.00 0.00 -0.165 NA ATOM 13 N LIG 1 2.666 2.347 -6.343 0.00 0.00 -0.253 N ATOM 14 C LIG 1 2.188 1.161 -6.494 0.00 0.00 +0.079 C ATOM 15 C LIG 1 2.093 0.339 -7.701 0.00 0.00 +0.019 C BRANCH 13 16 ATOM 16 C LIG 1 3.169 3.295 -7.342 0.00 0.00 +0.105 C ATOM 17 C LIG 1 2.313 4.548 -7.284 0.00 0.00 +0.026 C ATOM 18 C LIG 1 4.628 3.583 -7.033 0.00 0.00 +0.026 C ENDBRANCH 13 16 ENDBRANCH 1 11 BRANCH 5 19 ATOM 19 C LIG 1 5.215 3.217 -1.061 0.00 0.00 +0.114 C ATOM 20 C LIG 1 6.076 2.020 -0.661 0.00 0.00 +0.043 C ATOM 21 C LIG 1 6.795 1.375 -1.849 0.00 0.00 +0.091 C ATOM 22 N LIG 1 7.549 2.362 -2.621 0.00 0.00 -0.218 NA ATOM 23 H LIG 1 8.015 1.895 -3.399 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 6.674 3.411 -3.143 0.00 0.00 +0.091 C ATOM 25 C LIG 1 5.955 4.155 -2.014 0.00 0.00 +0.043 C ENDBRANCH 5 19 TORSDOF 3 ENDMDL MODEL 2165 REMARK Name = DCSD002410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.170 -3.256 -5.327 0.00 0.00 +0.341 C ATOM 2 O LIG 1 -1.026 -3.034 -5.425 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.459 -4.274 -7.524 0.00 0.00 +0.007 C ATOM 4 C LIG 1 1.014 -3.893 -6.365 0.00 0.00 +0.082 C BRANCH 3 6 ATOM 5 C LIG 1 2.422 -5.523 -8.397 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.193 -4.907 -8.634 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.659 -4.890 -9.923 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.354 -5.489 -10.974 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.582 -6.104 -10.736 0.00 0.00 +0.071 A ATOM 10 C LIG 1 3.117 -6.121 -9.448 0.00 0.00 +0.004 A BRANCH 9 11 ATOM 11 C LIG 1 3.327 -6.743 -11.860 0.00 0.00 +0.419 C ATOM 12 F LIG 1 3.639 -5.859 -12.852 0.00 0.00 -0.166 F ATOM 13 F LIG 1 2.636 -7.750 -12.471 0.00 0.00 -0.166 F ATOM 14 F LIG 1 4.513 -7.304 -11.482 0.00 0.00 -0.166 F ENDBRANCH 9 11 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 O LIG 1 0.967 -2.970 -4.259 0.00 0.00 -0.449 OA BRANCH 15 16 ATOM 16 C LIG 1 0.318 -2.348 -3.153 0.00 0.00 +0.169 C ATOM 17 C LIG 1 1.024 -2.759 -1.851 0.00 0.00 +0.040 C ATOM 18 C LIG 1 0.439 -2.005 -0.651 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.471 -0.492 -0.859 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.243 -0.084 -2.152 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.159 1.427 -2.361 0.00 0.00 +0.000 C ATOM 22 C LIG 1 0.345 -0.831 -3.353 0.00 0.00 +0.044 C BRANCH 17 23 ATOM 23 C LIG 1 0.938 -4.271 -1.623 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -0.518 -4.704 -1.476 0.00 0.00 +0.000 C ATOM 25 C LIG 1 1.747 -4.671 -0.393 0.00 0.00 +0.000 C ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 2166 REMARK Name = DCSD002411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.388 0.131 2.676 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.006 1.141 3.511 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.077 -0.751 3.459 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.325 0.677 1.845 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.034 C ATOM 12 C LIG 1 4.417 -3.684 0.137 0.00 0.00 +0.108 C ATOM 13 C LIG 1 3.816 -3.271 -1.175 0.00 0.00 +0.017 C BRANCH 12 14 ATOM 14 C LIG 1 5.823 -4.043 0.142 0.00 0.00 +0.365 C ATOM 15 O LIG 1 6.143 -4.939 -0.689 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 6.537 -3.416 0.972 0.00 0.00 -0.246 OA ENDBRANCH 12 14 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 2167 REMARK Name = DCSD002413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.233 2.798 0.00 0.00 +0.011 S ATOM 8 O LIG 1 -0.703 -0.384 4.113 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.730 0.232 1.896 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -0.097 1.923 3.060 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 O LIG 1 3.974 -2.190 -0.049 0.00 0.00 -0.474 OA BRANCH 11 12 ATOM 12 C LIG 1 4.330 -1.620 -1.307 0.00 0.00 +0.218 C BRANCH 12 13 ATOM 13 C LIG 1 5.802 -1.855 -1.574 0.00 0.00 +0.115 C ATOM 14 BR LIG 1 6.170 -3.769 -1.674 0.00 0.00 -0.077 Br ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 2168 REMARK Name = DCSD002414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 -2.559 4.771 0.00 0.00 +0.013 C ATOM 2 C LIG 1 1.032 -2.137 5.536 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 1.790 -3.302 6.559 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.500 -0.877 5.470 0.00 0.00 +0.032 C ATOM 5 C LIG 1 0.806 0.146 4.625 0.00 0.00 +0.099 C ATOM 6 N LIG 1 1.717 1.112 3.959 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 1.309 1.127 2.728 0.00 0.00 +0.123 C ATOM 8 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.317 N ATOM 9 C LIG 1 0.056 -0.570 3.517 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -0.643 -1.831 3.765 0.00 0.00 +0.020 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.089 C ATOM 12 C LIG 1 0.244 -1.501 0.545 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -0.381 -1.849 -0.807 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -1.843 -1.836 -0.742 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -2.155 -2.546 -0.079 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -2.351 -0.529 -0.321 0.00 0.00 +0.091 C ATOM 17 C LIG 1 -1.803 -0.130 1.050 0.00 0.00 +0.041 C ENDBRANCH 8 11 BRANCH 7 18 ATOM 18 C LIG 1 1.877 2.010 1.673 0.00 0.00 +0.096 C BRANCH 18 19 ATOM 19 C LIG 1 3.018 1.347 0.909 0.00 0.00 +0.150 C BRANCH 19 20 ATOM 20 O LIG 1 4.080 1.046 1.804 0.00 0.00 -0.351 OA ATOM 21 C LIG 1 5.170 0.431 1.131 0.00 0.00 +0.174 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 2169 REMARK Name = DCSD002415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.913 -1.043 3.269 0.00 0.00 +0.144 C ATOM 2 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.023 1.007 3.256 0.00 0.00 +0.079 C ATOM 4 C LIG 1 0.676 0.708 4.569 0.00 0.00 +0.100 C ATOM 5 C LIG 1 -0.252 1.043 5.695 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -1.229 1.953 5.527 0.00 0.00 +0.059 C ATOM 7 CL LIG 1 -2.259 2.389 6.841 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -1.441 2.615 4.249 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -0.880 2.185 3.107 0.00 0.00 +0.020 C ATOM 10 N LIG 1 1.074 -0.720 4.516 0.00 0.00 -0.227 NA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -1.784 0.080 1.012 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -2.304 0.024 -0.425 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -1.597 0.971 -1.288 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.760 1.920 -0.950 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.157 0.709 -1.308 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.446 0.791 0.095 0.00 0.00 +0.041 C ENDBRANCH 2 11 BRANCH 1 22 ATOM 18 C LIG 1 1.000 -4.746 2.660 0.00 0.00 +0.003 A ATOM 19 C LIG 1 1.940 -4.830 1.632 0.00 0.00 +0.037 A ATOM 20 C LIG 1 2.542 -3.671 1.142 0.00 0.00 +0.139 A ATOM 21 C LIG 1 2.205 -2.429 1.679 0.00 0.00 +0.040 A ATOM 22 C LIG 1 1.265 -2.345 2.707 0.00 0.00 +0.037 A ATOM 23 C LIG 1 0.663 -3.503 3.197 0.00 0.00 +0.003 A BRANCH 20 24 ATOM 24 O LIG 1 3.459 -3.753 0.139 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 4.035 -2.529 -0.315 0.00 0.00 +0.253 C ENDBRANCH 20 24 ENDBRANCH 1 22 TORSDOF 3 ENDMDL MODEL 2170 REMARK Name = DCSD002416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.945 -5.771 -0.516 0.00 0.00 +0.104 A ATOM 2 N LIG 1 1.900 -6.709 0.497 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 2.129 -6.108 1.643 0.00 0.00 +0.200 A ATOM 4 S LIG 1 2.405 -4.415 1.577 0.00 0.00 -0.051 S ATOM 5 C LIG 1 2.207 -4.475 -0.126 0.00 0.00 +0.045 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 2.157 -6.739 2.847 0.00 0.00 -0.100 N ATOM 7 H LIG 1 2.293 -6.223 3.723 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.951 -7.740 2.935 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.328 -3.228 -0.953 0.00 0.00 +0.107 C BRANCH 9 10 ATOM 10 N LIG 1 1.146 -2.374 -0.832 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 0.035 -2.919 -1.626 0.00 0.00 +0.072 C ATOM 12 C LIG 1 -1.235 -2.066 -1.464 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -2.377 -2.628 -2.309 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -0.955 -0.606 -1.835 0.00 0.00 +0.003 C ATOM 15 C LIG 1 0.253 -0.081 -1.065 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.464 -0.998 -1.237 0.00 0.00 +0.072 C ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 2171 REMARK Name = DCSD002417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.006 1.119 -4.427 0.00 0.00 +0.057 A ATOM 2 S LIG 1 -0.763 2.811 -4.561 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.959 2.680 -6.260 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -1.190 1.475 -6.732 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -1.216 0.581 -5.679 0.00 0.00 +0.108 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.037 A ATOM 8 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.091 S ATOM 9 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -1.832 -2.208 -0.453 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.003 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 N LIG 1 -0.870 3.799 -7.028 0.00 0.00 -0.100 N ATOM 13 H LIG 1 -0.641 4.713 -6.622 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.933 3.757 -8.051 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2172 REMARK Name = DCSD002418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.774 -1.111 4.120 0.00 0.00 +0.054 A ATOM 9 S LIG 1 1.786 -2.614 4.946 0.00 0.00 -0.048 S ATOM 10 C LIG 1 1.740 -1.767 6.437 0.00 0.00 +0.201 A ATOM 11 N LIG 1 1.718 -0.455 6.365 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 1.738 -0.080 5.036 0.00 0.00 +0.107 A BRANCH 10 13 ATOM 13 N LIG 1 1.728 -2.470 7.601 0.00 0.00 -0.100 N ATOM 14 H LIG 1 1.794 -3.494 7.612 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.748 -2.003 8.513 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 5 8 BRANCH 6 16 ATOM 16 O LIG 1 -0.303 0.084 2.587 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -1.422 -0.759 2.851 0.00 0.00 +0.253 C ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 2173 REMARK Name = DCSD002419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.054 -1.253 0.164 0.00 0.00 +0.248 C ATOM 2 O LIG 1 1.793 -2.233 0.072 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 0.532 -0.593 -0.943 0.00 0.00 -0.145 N ATOM 4 H LIG 1 0.784 -0.981 -1.848 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.293 0.530 -0.974 0.00 0.00 +0.247 C ATOM 6 O LIG 1 -0.713 1.008 -2.027 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.577 1.158 0.383 0.00 0.00 +0.079 C ATOM 8 C LIG 1 -1.878 1.955 0.357 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.624 0.080 1.462 0.00 0.00 +0.019 C ATOM 10 C LIG 1 0.706 -0.653 1.505 0.00 0.00 +0.088 C ENDROOT TORSDOF 0 ENDMDL MODEL 2174 REMARK Name = DCSD002420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.046 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.229 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.178 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 6 BR LIG 1 -0.698 0.294 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.283 OA ATOM 9 H LIG 1 3.845 -2.090 -1.019 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 3.884 -2.230 2.716 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 3.765 -2.210 4.137 0.00 0.00 +0.253 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 2175 REMARK Name = DCSD002421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.468 OA BRANCH 7 8 ATOM 8 C LIG 1 3.681 -3.261 -0.948 0.00 0.00 +0.268 C ATOM 9 C LIG 1 4.388 -4.504 -0.442 0.00 0.00 +0.060 C BRANCH 8 10 ATOM 10 C LIG 1 4.089 -2.801 -2.354 0.00 0.00 +0.404 C ATOM 11 O LIG 1 3.129 -2.717 -3.175 0.00 0.00 -0.242 OA ATOM 12 O LIG 1 5.316 -2.570 -2.536 0.00 0.00 -0.242 OA ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.468 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.061 -0.783 3.451 0.00 0.00 +0.268 C ATOM 15 C LIG 1 -2.476 -0.822 2.905 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 16 C LIG 1 -0.927 -0.262 4.888 0.00 0.00 +0.404 C ATOM 17 O LIG 1 -0.366 -1.069 5.685 0.00 0.00 -0.242 OA ATOM 18 O LIG 1 -1.390 0.890 5.113 0.00 0.00 -0.242 OA ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 2176 REMARK Name = DCSD002422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.004 C ATOM 8 C LIG 1 5.256 -2.487 0.442 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 6.308 -3.093 -0.399 0.00 0.00 +0.234 C ATOM 10 O LIG 1 7.424 -3.345 0.041 0.00 0.00 -0.283 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 14 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2177 REMARK Name = DCSD002423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.372 0.120 2.638 0.00 0.00 +0.176 C ATOM 8 O LIG 1 -0.812 -0.244 3.729 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 -1.050 1.276 1.964 0.00 0.00 +0.077 C ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 4.026 -2.218 -0.082 0.00 0.00 +0.101 C ATOM 11 N LIG 1 4.923 -2.695 -0.643 0.00 0.00 -0.191 NA ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 O LIG 1 1.776 -1.109 4.038 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.378 -0.012 4.721 0.00 0.00 +0.253 C ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2178 REMARK Name = DCSD002424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.324 -1.265 2.167 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -0.908 -1.314 2.157 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.924 -2.325 3.118 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -2.140 -2.806 3.603 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.340 -2.276 3.128 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.670 0.754 0.183 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 -2.177 -3.886 4.633 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -1.508 -5.236 4.212 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -1.444 -3.448 5.938 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -3.644 -4.251 5.016 0.00 0.00 +0.004 C ENDBRANCH 5 11 BRANCH 4 15 ATOM 15 O LIG 1 0.256 -2.832 3.570 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 1.001 -2.391 3.132 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 2179 REMARK Name = DCSD002425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.145 C ATOM 8 N LIG 1 5.274 -1.832 0.067 0.00 0.00 -0.028 NA BRANCH 8 9 ATOM 9 O LIG 1 5.303 -0.782 0.988 0.00 0.00 -0.143 OA ATOM 10 H LIG 1 6.253 -0.578 1.022 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 14 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2180 REMARK Name = DCSD002426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 2.688 -1.437 0.00 0.00 +0.129 C ATOM 2 C LIG 1 0.017 2.885 -0.097 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -1.121 1.865 -0.098 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.519 0.620 -0.737 0.00 0.00 +0.044 C ATOM 5 C LIG 1 0.494 1.220 -1.669 0.00 0.00 +0.072 C ATOM 6 N LIG 1 1.104 0.519 -2.564 0.00 0.00 -0.156 NA ATOM 7 H LIG 1 1.747 1.124 -3.085 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.128 3.488 -2.508 0.00 0.00 +0.078 C ATOM 9 N LIG 1 -0.350 4.121 -3.355 0.00 0.00 -0.196 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2181 REMARK Name = DCSD002427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -0.644 0.264 2.832 0.00 0.00 +0.000 P ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.056 -0.372 1.200 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.924 -1.629 0.611 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.711 -2.314 0.694 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.631 -1.742 1.366 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.976 0.201 1.872 0.00 0.00 +0.000 A BRANCH 4 8 ATOM 8 S LIG 1 1.548 -3.889 -0.044 0.00 0.00 +0.000 S ATOM 9 O LIG 1 0.561 -4.575 0.803 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 2.889 -4.496 0.005 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 1.085 -3.590 -1.407 0.00 0.00 -1.000 OA ENDBRANCH 4 8 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 -1.339 -1.079 3.858 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.508 -2.090 4.341 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.040 -3.115 5.123 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.402 -3.129 5.423 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.233 -2.118 4.940 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.701 -1.093 4.157 0.00 0.00 +0.000 A BRANCH 14 18 ATOM 18 S LIG 1 -0.003 -4.382 5.729 0.00 0.00 +0.000 S ATOM 19 O LIG 1 1.049 -4.496 4.708 0.00 0.00 +0.000 OA ATOM 20 O LIG 1 -0.852 -5.580 5.835 0.00 0.00 +0.000 OA ATOM 21 O LIG 1 0.457 -3.868 7.028 0.00 0.00 -1.000 OA ENDBRANCH 14 18 ENDBRANCH 1 12 BRANCH 1 22 ATOM 22 C LIG 1 0.101 1.310 4.132 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.919 0.737 5.106 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.488 1.536 6.098 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.238 2.908 6.116 0.00 0.00 +0.000 A ATOM 26 C LIG 1 0.420 3.481 5.142 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.148 2.682 4.150 0.00 0.00 +0.000 A BRANCH 24 28 ATOM 28 S LIG 1 2.512 0.821 7.318 0.00 0.00 +0.000 S ATOM 29 O LIG 1 1.983 -0.544 7.468 0.00 0.00 +0.000 OA ATOM 30 O LIG 1 2.343 1.652 8.521 0.00 0.00 +0.000 OA ATOM 31 O LIG 1 3.859 0.896 6.733 0.00 0.00 -1.000 OA ENDBRANCH 24 28 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 2182 REMARK Name = DCSD002428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 -0.174 -0.585 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.140 -1.363 -1.003 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.839 -0.291 0.897 0.00 0.00 +0.085 C ATOM 4 C LIG 1 0.623 0.221 0.956 0.00 0.00 +0.195 C ATOM 5 N LIG 1 1.063 -0.121 -0.439 0.00 0.00 -0.181 N ATOM 6 C LIG 1 0.657 1.734 1.199 0.00 0.00 +0.078 C ATOM 7 C LIG 1 1.376 -0.563 2.033 0.00 0.00 +0.078 C ATOM 8 C LIG 1 0.084 -0.325 -1.249 0.00 0.00 +0.265 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -3.293 3.508 -1.562 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.504 2.902 -0.323 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.848 1.713 -0.008 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.980 1.129 -0.931 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -1.769 1.735 -2.169 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.425 2.925 -2.485 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 2.417 -0.246 -0.878 0.00 0.00 +0.217 A ATOM 16 C LIG 1 3.069 -1.476 -0.786 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.391 -1.599 -1.214 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.062 -0.491 -1.733 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.410 0.739 -1.824 0.00 0.00 +0.002 A ATOM 20 C LIG 1 3.088 0.861 -1.397 0.00 0.00 +0.041 A BRANCH 16 21 ATOM 21 C LIG 1 2.389 -2.689 -0.235 0.00 0.00 +0.028 C ATOM 22 C LIG 1 2.271 -3.817 -1.276 0.00 0.00 +0.005 C ATOM 23 C LIG 1 3.075 -3.217 1.037 0.00 0.00 +0.005 C ENDBRANCH 16 21 BRANCH 20 24 ATOM 24 C LIG 1 2.428 2.199 -1.512 0.00 0.00 +0.028 C ATOM 25 C LIG 1 3.127 3.271 -0.657 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.324 2.675 -2.971 0.00 0.00 +0.005 C ENDBRANCH 20 24 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 2183 REMARK Name = DCSD002429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.926 -2.354 0.035 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.556 -2.193 0.023 0.00 0.00 +0.102 A ATOM 3 N LIG 1 1.218 -1.073 0.005 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 0.444 0.060 -0.004 0.00 0.00 +0.172 A ATOM 5 N LIG 1 -0.957 0.020 0.006 0.00 0.00 -0.210 N ATOM 6 N LIG 1 -1.561 1.292 -0.006 0.00 0.00 -0.162 NA ATOM 7 C LIG 1 -0.465 2.001 -0.021 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.846 1.325 -0.021 0.00 0.00 +0.091 A ATOM 9 BR LIG 1 2.469 2.131 -0.041 0.00 0.00 -0.044 Br ATOM 10 C LIG 1 -1.622 -1.209 0.025 0.00 0.00 +0.104 A ENDROOT TORSDOF 0 ENDMDL MODEL 2184 REMARK Name = DCSD002430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -0.385 1.383 0.00 0.00 +0.138 C ATOM 2 N LIG 1 -0.136 0.018 0.029 0.00 0.00 -0.189 N ATOM 3 C LIG 1 -0.701 1.215 -0.484 0.00 0.00 +0.411 C ATOM 4 O LIG 1 -1.562 1.877 0.095 0.00 0.00 -0.226 OA ATOM 5 C LIG 1 0.850 -0.731 -0.643 0.00 0.00 +0.264 C ATOM 6 O LIG 1 1.433 -0.381 -1.672 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 1.156 -2.104 -0.059 0.00 0.00 +0.228 C ATOM 8 O LIG 1 0.895 -2.279 1.312 0.00 0.00 -0.342 OA ATOM 9 C LIG 1 -0.434 -1.885 1.619 0.00 0.00 +0.168 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 1.377 1.877 4.497 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.086 1.507 3.354 0.00 0.00 -0.000 A ATOM 12 C LIG 1 1.455 0.776 2.348 0.00 0.00 -0.003 A ATOM 13 C LIG 1 0.115 0.415 2.484 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -0.595 0.785 3.627 0.00 0.00 -0.003 A ATOM 15 C LIG 1 0.036 1.516 4.633 0.00 0.00 -0.000 A ENDBRANCH 1 13 BRANCH 3 16 ATOM 16 O LIG 1 -0.188 1.570 -1.704 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.711 2.771 -2.284 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -2.214 2.595 -2.494 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.003 2.980 -3.622 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.425 3.934 -1.337 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 2185 REMARK Name = DCSD002431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.442 -1.360 -0.595 0.00 0.00 +0.120 C ATOM 2 N LIG 1 -0.035 -0.119 0.090 0.00 0.00 -0.193 N ATOM 3 C LIG 1 0.703 -0.268 1.291 0.00 0.00 +0.411 C ATOM 4 O LIG 1 0.925 -1.347 1.838 0.00 0.00 -0.226 OA ATOM 5 C LIG 1 -0.284 1.122 -0.529 0.00 0.00 +0.264 C ATOM 6 O LIG 1 0.225 2.196 -0.202 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 -1.322 1.107 -1.647 0.00 0.00 +0.228 C ATOM 8 O LIG 1 -1.551 -0.116 -2.304 0.00 0.00 -0.343 OA ATOM 9 C LIG 1 -1.741 -1.161 -1.362 0.00 0.00 +0.163 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.683 -1.839 -1.520 0.00 0.00 +0.049 C BRANCH 10 14 ATOM 11 C LIG 1 0.325 -6.029 -2.376 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.300 -5.093 -3.200 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.183 -3.731 -2.921 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.558 -3.305 -1.819 0.00 0.00 -0.020 A ATOM 15 C LIG 1 1.183 -4.242 -0.996 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.067 -5.604 -1.274 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 BRANCH 3 17 ATOM 17 O LIG 1 1.153 0.925 1.792 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 1.909 0.856 3.007 0.00 0.00 +0.138 C ATOM 19 C LIG 1 1.026 0.247 4.095 0.00 0.00 +0.044 C ATOM 20 C LIG 1 2.314 2.281 3.379 0.00 0.00 +0.044 C ATOM 21 C LIG 1 3.146 -0.007 2.761 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 2186 REMARK Name = DCSD002432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.284 1.122 -0.529 0.00 0.00 +0.264 C ATOM 2 O LIG 1 0.225 2.196 -0.202 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -0.035 -0.119 0.090 0.00 0.00 -0.193 N ATOM 4 C LIG 1 -0.442 -1.360 -0.595 0.00 0.00 +0.115 C ATOM 5 C LIG 1 -1.741 -1.161 -1.362 0.00 0.00 +0.163 C ATOM 6 O LIG 1 -1.551 -0.116 -2.304 0.00 0.00 -0.343 OA ATOM 7 C LIG 1 0.703 -0.268 1.291 0.00 0.00 +0.411 C ATOM 8 O LIG 1 0.925 -1.347 1.838 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -1.322 1.107 -1.647 0.00 0.00 +0.228 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 0.683 -1.839 -1.520 0.00 0.00 +0.021 C ATOM 11 C LIG 1 0.293 -3.150 -2.194 0.00 0.00 +0.002 C ATOM 12 C LIG 1 1.983 -1.997 -0.738 0.00 0.00 +0.002 C ENDBRANCH 4 10 BRANCH 7 13 ATOM 13 O LIG 1 1.153 0.925 1.792 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.909 0.856 3.007 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.026 0.247 4.095 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.314 2.281 3.379 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.146 -0.007 2.761 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 3 ENDMDL MODEL 2187 REMARK Name = DCSD002433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.004 2.393 0.816 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -3.326 1.037 0.865 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -2.298 0.114 0.767 0.00 0.00 -0.022 A ATOM 4 C LIG 1 -2.406 -1.382 0.810 0.00 0.00 +0.058 C ATOM 5 C LIG 1 -1.051 -1.784 0.202 0.00 0.00 +0.143 C ATOM 6 O LIG 1 -1.206 -1.784 -1.219 0.00 0.00 -0.344 OA ATOM 7 C LIG 1 0.017 -2.042 -1.861 0.00 0.00 +0.228 C ATOM 8 C LIG 1 1.083 -1.006 -1.571 0.00 0.00 +0.264 C ATOM 9 O LIG 1 1.857 -0.663 -2.466 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 1.132 -0.566 -0.237 0.00 0.00 -0.189 N ATOM 11 C LIG 1 2.281 0.026 0.347 0.00 0.00 +0.411 C ATOM 12 O LIG 1 2.342 0.417 1.512 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -0.051 -0.691 0.621 0.00 0.00 +0.135 C ATOM 14 C LIG 1 -0.961 0.519 0.635 0.00 0.00 -0.005 A ATOM 15 C LIG 1 -0.637 1.866 0.597 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.669 2.805 0.682 0.00 0.00 -0.000 A ENDROOT BRANCH 11 17 ATOM 17 O LIG 1 3.338 0.111 -0.521 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 4.540 0.687 0.003 0.00 0.00 +0.138 C ATOM 19 C LIG 1 4.241 2.118 0.446 0.00 0.00 +0.044 C ATOM 20 C LIG 1 5.580 0.678 -1.116 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.012 -0.161 1.183 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 11 17 TORSDOF 2 ENDMDL MODEL 2188 REMARK Name = DCSD002435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.727 1.412 1.922 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -6.035 2.005 0.698 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -5.027 2.596 -0.064 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.712 2.596 0.399 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -3.403 2.003 1.623 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -4.411 1.412 2.385 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -7.407 2.006 0.214 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -8.206 1.126 0.580 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -7.775 3.045 -0.648 0.00 0.00 -0.197 N ATOM 10 H LIG 1 -7.102 3.773 -0.865 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -9.105 3.197 -1.193 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 -9.262 2.475 -2.500 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -9.965 1.276 -2.555 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -10.082 0.649 -3.785 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -9.555 1.130 -4.933 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 -8.879 2.297 -4.841 0.00 0.00 +0.099 A ATOM 17 C LIG 1 -8.706 3.002 -3.660 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 C LIG 1 -1.982 2.003 2.124 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -1.217 0.776 1.662 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -1.092 0.680 0.143 0.00 0.00 +0.097 C ATOM 21 N LIG 1 0.149 -0.055 -0.082 0.00 0.00 -0.245 N ATOM 22 C LIG 1 0.914 -0.216 1.155 0.00 0.00 +0.112 C ATOM 23 C LIG 1 0.607 -0.482 -1.319 0.00 0.00 +0.405 C ATOM 24 O LIG 1 1.654 -1.100 -1.496 0.00 0.00 -0.226 OA ATOM 25 C LIG 1 0.245 0.766 2.121 0.00 0.00 +0.025 C BRANCH 22 26 ATOM 26 C LIG 1 0.861 -1.655 1.662 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 O LIG 1 1.853 -2.406 0.986 0.00 0.00 -0.219 OA ATOM 28 H LIG 1 1.802 -3.317 1.323 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 22 26 BRANCH 23 29 ATOM 29 O LIG 1 -0.248 -0.129 -2.330 0.00 0.00 -0.442 OA BRANCH 29 30 ATOM 30 C LIG 1 0.144 -0.525 -3.649 0.00 0.00 +0.138 C ATOM 31 C LIG 1 1.485 0.131 -3.976 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -0.938 -0.046 -4.614 0.00 0.00 +0.044 C ATOM 33 C LIG 1 0.260 -2.048 -3.685 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 9 ENDMDL MODEL 2189 REMARK Name = DCSD002436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.217 0.776 1.662 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -1.092 0.680 0.143 0.00 0.00 +0.097 C ATOM 3 N LIG 1 0.149 -0.055 -0.082 0.00 0.00 -0.245 N ATOM 4 C LIG 1 0.914 -0.216 1.155 0.00 0.00 +0.112 C ATOM 5 C LIG 1 0.607 -0.482 -1.319 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.654 -1.100 -1.496 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 0.245 0.766 2.121 0.00 0.00 +0.025 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.982 2.003 2.124 0.00 0.00 +0.028 C BRANCH 8 13 ATOM 9 C LIG 1 -5.549 1.926 0.828 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.233 1.408 1.928 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -5.537 1.084 3.092 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.157 1.278 3.157 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -3.473 1.796 2.057 0.00 0.00 -0.022 A ATOM 14 C LIG 1 -4.169 2.120 0.892 0.00 0.00 -0.004 A BRANCH 10 15 ATOM 15 C LIG 1 -7.689 1.205 1.859 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -8.307 1.512 0.773 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -8.296 0.725 2.889 0.00 0.00 -0.241 OA ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 4 18 ATOM 18 C LIG 1 0.861 -1.655 1.662 0.00 0.00 +0.202 C BRANCH 18 19 ATOM 19 O LIG 1 1.853 -2.406 0.986 0.00 0.00 -0.219 OA ATOM 20 H LIG 1 1.802 -3.317 1.323 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 4 18 BRANCH 5 21 ATOM 21 O LIG 1 -0.248 -0.129 -2.330 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.144 -0.525 -3.649 0.00 0.00 +0.138 C ATOM 23 C LIG 1 1.485 0.131 -3.976 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.938 -0.046 -4.614 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.260 -2.048 -3.685 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 7 ENDMDL MODEL 2190 REMARK Name = DCSD002437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.643 1.849 -5.170 0.00 0.00 +0.208 A ATOM 2 O LIG 1 1.781 2.300 -6.123 0.00 0.00 -0.418 OA ATOM 3 C LIG 1 0.608 2.446 -5.448 0.00 0.00 +0.330 A ATOM 4 N LIG 1 0.647 2.133 -4.173 0.00 0.00 -0.185 NA ATOM 5 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.199 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -0.438 2.893 -6.181 0.00 0.00 -0.068 N ATOM 7 H LIG 1 -0.361 3.064 -7.193 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.381 2.994 -5.781 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.362 C ATOM 10 O LIG 1 3.647 0.954 -2.513 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.717 1.005 0.506 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2191 REMARK Name = DCSD002438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 1.755 -1.101 4.166 0.00 0.00 +0.217 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 1.883 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 3 C UNK 1 1.437 0.085 0.590 0.00 0.00 -0.000 A ATOM 4 C UNK 1 1.396 0.063 1.984 0.00 0.00 -0.000 A ATOM 5 C UNK 1 1.800 -1.079 2.676 0.00 0.00 +0.024 A ATOM 6 C UNK 1 2.245 -2.199 1.974 0.00 0.00 -0.000 A ATOM 7 C UNK 1 2.287 -2.177 0.580 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.330 -1.587 4.509 0.00 0.00 +0.024 A ATOM 9 C UNK 1 -0.522 -0.775 5.258 0.00 0.00 -0.000 A ATOM 10 C UNK 1 -1.809 -1.214 5.569 0.00 0.00 -0.000 A ATOM 11 C UNK 1 -2.244 -2.465 5.130 0.00 0.00 +0.000 A ATOM 12 C UNK 1 -1.393 -3.276 4.381 0.00 0.00 -0.000 A ATOM 13 C UNK 1 -0.105 -2.838 4.071 0.00 0.00 -0.000 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK 1 2.774 -1.971 4.959 0.00 0.00 +0.024 A ATOM 15 C UNK 1 2.418 -2.509 6.196 0.00 0.00 -0.000 A ATOM 16 C UNK 1 3.331 -3.288 6.907 0.00 0.00 -0.000 A ATOM 17 C UNK 1 4.600 -3.528 6.381 0.00 0.00 +0.000 A ATOM 18 C UNK 1 4.957 -2.990 5.145 0.00 0.00 -0.000 A ATOM 19 C UNK 1 4.044 -2.211 4.434 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 O UNK 1 1.993 0.232 4.695 0.00 0.00 -0.372 OA BRANCH 20 21 ATOM 21 N UNK 1 2.994 0.800 3.913 0.00 0.00 -0.078 NA ATOM 22 C UNK 1 3.213 1.987 4.376 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 C UNK 1 4.215 2.842 3.764 0.00 0.00 +0.133 A ATOM 24 S UNK 1 4.506 4.418 4.376 0.00 0.00 -0.064 S ATOM 25 C UNK 1 5.704 4.639 3.169 0.00 0.00 +0.063 A ATOM 26 C UNK 1 5.793 3.504 2.392 0.00 0.00 +0.168 A ATOM 27 N UNK 1 4.940 2.472 2.732 0.00 0.00 -0.230 NA BRANCH 26 28 ATOM 28 C UNK 1 6.774 3.383 1.221 0.00 0.00 +0.406 C ATOM 29 O UNK 1 7.506 4.385 0.999 0.00 0.00 -0.239 OA ATOM 30 O UNK 1 6.759 2.294 0.589 0.00 0.00 -0.239 OA ENDBRANCH 26 28 ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 2192 REMARK Name = DCSD002439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.073 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.023 -2.440 1.304 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.016 A ATOM 4 C LIG 1 2.739 -0.248 0.584 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.660 0.325 1.256 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.762 -0.484 1.952 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.276 0.066 2.595 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.944 -1.867 1.976 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 5.223 -2.641 0.794 0.00 0.00 +0.072 A ATOM 10 N LIG 1 5.114 -3.813 1.517 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 6.203 -3.972 2.235 0.00 0.00 +0.200 A ATOM 12 S LIG 1 7.400 -2.751 2.091 0.00 0.00 -0.048 S ATOM 13 C LIG 1 6.391 -1.929 0.973 0.00 0.00 +0.053 A BRANCH 11 14 ATOM 14 N LIG 1 6.426 -5.027 3.064 0.00 0.00 -0.100 N ATOM 15 H LIG 1 7.271 -5.088 3.643 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 5.717 -5.753 3.215 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 2193 REMARK Name = DCSD002440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.022 A ATOM 3 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.176 A ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.176 A ATOM 9 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.040 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.055 -0.179 -0.360 0.00 0.00 +0.276 C BRANCH 10 11 ATOM 11 C LIG 1 -0.084 -1.700 -0.209 0.00 0.00 +0.399 C ATOM 12 O LIG 1 0.302 -2.155 0.907 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 -0.566 -2.319 -1.200 0.00 0.00 -0.242 OA ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 O LIG 1 -0.904 0.282 -1.317 0.00 0.00 -0.206 OA ATOM 15 H LIG 1 -1.774 0.056 -0.959 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 2194 REMARK Name = DCSD002441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.663 2.119 -3.356 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.621 2.169 -1.962 0.00 0.00 -0.019 A ATOM 3 C LIG 1 1.646 2.798 -1.256 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.713 3.377 -1.942 0.00 0.00 +0.172 A ATOM 5 C LIG 1 2.755 3.327 -3.335 0.00 0.00 +0.172 A ATOM 6 C LIG 1 1.730 2.698 -4.042 0.00 0.00 +0.040 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 3.792 3.889 -4.018 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.651 5.255 -4.401 0.00 0.00 +0.253 C ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 -0.536 1.544 -1.219 0.00 0.00 +0.027 C BRANCH 9 10 ATOM 10 C LIG 1 -1.732 2.505 -0.971 0.00 0.00 +0.016 C BRANCH 10 11 ATOM 11 C LIG 1 -1.450 3.506 0.194 0.00 0.00 +0.001 C ATOM 12 C LIG 1 -1.596 2.892 1.589 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.329 4.760 0.090 0.00 0.00 +0.000 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 -3.015 1.692 -0.735 0.00 0.00 +0.068 C ATOM 15 BR LIG 1 -3.841 1.172 -2.429 0.00 0.00 -0.081 Br ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 O LIG 1 3.708 3.988 -1.241 0.00 0.00 -0.472 OA BRANCH 16 17 ATOM 17 C LIG 1 3.337 5.089 -0.414 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 C LIG 1 4.499 6.066 -0.344 0.00 0.00 +0.079 C BRANCH 18 19 ATOM 19 C LIG 1 4.184 7.265 0.537 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 O LIG 1 5.306 8.136 0.584 0.00 0.00 -0.351 OA ATOM 21 C LIG 1 5.043 9.283 1.382 0.00 0.00 +0.174 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 10 ENDMDL MODEL 2195 REMARK Name = DCSD002442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.053 A ATOM 4 BR LIG 1 3.263 -0.230 -3.781 0.00 0.00 -0.047 Br ATOM 5 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.096 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 8 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 9 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -0.198 -3.948 -5.916 0.00 0.00 -0.100 N ATOM 12 H LIG 1 -1.030 -4.532 -6.052 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.475 -3.927 -6.689 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2196 REMARK Name = DCSD002443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 1.034 0.826 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.357 1.980 -0.255 0.00 0.00 +0.292 C ATOM 3 C LIG 1 -0.652 1.917 -1.395 0.00 0.00 +0.077 C ATOM 4 C LIG 1 0.342 0.814 -1.667 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.386 -0.125 -0.505 0.00 0.00 +0.079 A ATOM 6 N LIG 1 1.134 -1.165 -0.431 0.00 0.00 -0.313 N ATOM 7 C LIG 1 2.111 -1.799 -1.296 0.00 0.00 +0.132 C ATOM 8 C LIG 1 0.748 -1.740 0.996 0.00 0.00 +0.120 A ATOM 9 N LIG 1 -0.151 -1.022 1.608 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -0.419 0.002 0.724 0.00 0.00 +0.104 A ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 -2.254 3.078 -0.146 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -3.147 3.167 -0.999 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -2.075 3.865 0.794 0.00 0.00 -0.576 OA ENDBRANCH 2 11 BRANCH 8 14 ATOM 14 C LIG 1 1.370 -2.976 1.540 0.00 0.00 +0.065 C BRANCH 14 15 ATOM 15 C LIG 1 0.534 -4.209 1.207 0.00 0.00 +0.020 C BRANCH 15 16 ATOM 16 C LIG 1 1.163 -5.502 1.732 0.00 0.00 +0.110 C BRANCH 16 17 ATOM 17 C LIG 1 0.336 -6.717 1.376 0.00 0.00 +0.317 C ATOM 18 O LIG 1 -0.719 -6.696 0.758 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 0.964 -7.833 1.853 0.00 0.00 -0.449 OA BRANCH 19 20 ATOM 20 C LIG 1 0.301 -9.073 1.587 0.00 0.00 +0.209 C ATOM 21 C LIG 1 1.118 -10.204 2.176 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 TORSDOF 7 ENDMDL MODEL 2197 REMARK Name = DCSD002444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.967 -12.848 -5.473 0.00 0.00 +0.099 C ATOM 2 N LIG 1 4.300 -11.767 -6.109 0.00 0.00 -0.244 NA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 4.446 -14.654 -3.837 0.00 0.00 +0.005 A ATOM 4 C LIG 1 4.856 -13.493 -4.493 0.00 0.00 +0.019 A ATOM 5 C LIG 1 6.108 -12.943 -4.220 0.00 0.00 +0.005 A ATOM 6 C LIG 1 6.951 -13.554 -3.290 0.00 0.00 +0.038 A ATOM 7 C LIG 1 6.541 -14.714 -2.635 0.00 0.00 +0.149 A ATOM 8 C LIG 1 5.289 -15.265 -2.908 0.00 0.00 +0.038 A BRANCH 7 9 ATOM 9 O LIG 1 7.363 -15.310 -1.728 0.00 0.00 -0.421 OA BRANCH 9 10 ATOM 10 C LIG 1 7.199 -14.857 -0.417 0.00 0.00 +0.346 C ATOM 11 O LIG 1 6.398 -14.009 -0.052 0.00 0.00 -0.244 OA BRANCH 10 12 ATOM 12 C LIG 1 8.127 -15.551 0.512 0.00 0.00 +0.077 A ATOM 13 C LIG 1 8.112 -15.245 1.873 0.00 0.00 +0.021 A ATOM 14 C LIG 1 8.984 -15.897 2.744 0.00 0.00 +0.092 A ATOM 15 CL LIG 1 8.944 -15.499 4.422 0.00 0.00 -0.079 Cl ATOM 16 C LIG 1 9.872 -16.855 2.255 0.00 0.00 +0.149 A ATOM 17 C LIG 1 9.888 -17.161 0.894 0.00 0.00 +0.038 A ATOM 18 C LIG 1 9.015 -16.509 0.023 0.00 0.00 +0.010 A BRANCH 16 19 ATOM 19 O LIG 1 10.736 -17.508 3.083 0.00 0.00 -0.475 OA BRANCH 19 20 ATOM 20 C LIG 1 10.621 -18.928 3.149 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 11.069 -19.394 4.527 0.00 0.00 +0.047 C BRANCH 21 22 ATOM 22 C LIG 1 10.956 -20.910 4.674 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C LIG 1 11.368 -21.364 6.076 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 11.297 -22.881 6.271 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 11.778 -23.340 7.648 0.00 0.00 +0.000 C ATOM 26 C LIG 1 11.755 -24.857 7.765 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 27 ATOM 27 C LIG 1 3.357 -11.266 -7.012 0.00 0.00 +0.085 A ATOM 28 C LIG 1 2.400 -10.347 -6.582 0.00 0.00 +0.060 A ATOM 29 C LIG 1 1.460 -9.846 -7.483 0.00 0.00 +0.184 A ATOM 30 C LIG 1 1.477 -10.264 -8.813 0.00 0.00 +0.173 A ATOM 31 C LIG 1 2.435 -11.183 -9.244 0.00 0.00 +0.042 A ATOM 32 C LIG 1 3.375 -11.684 -8.343 0.00 0.00 +0.022 A BRANCH 30 33 ATOM 33 O LIG 1 0.565 -9.783 -9.703 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 0.916 -8.598 -10.416 0.00 0.00 +0.253 C ENDBRANCH 30 33 BRANCH 29 35 ATOM 35 O LIG 1 0.506 -8.925 -7.040 0.00 0.00 -0.418 OA BRANCH 35 36 ATOM 36 C LIG 1 -0.670 -9.505 -6.569 0.00 0.00 +0.346 C ATOM 37 O LIG 1 -0.884 -10.724 -6.523 0.00 0.00 -0.244 OA BRANCH 36 38 ATOM 38 C LIG 1 -1.611 -8.488 -6.127 0.00 0.00 +0.076 A ATOM 39 C LIG 1 -1.618 -7.233 -6.734 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -2.522 -6.258 -6.310 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.418 -6.539 -5.279 0.00 0.00 +0.139 A ATOM 42 C LIG 1 -3.411 -7.795 -4.672 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -2.508 -8.769 -5.096 0.00 0.00 +0.010 A BRANCH 41 44 ATOM 44 O LIG 1 -4.306 -5.581 -4.863 0.00 0.00 -0.475 OA BRANCH 44 45 ATOM 45 C LIG 1 -5.548 -6.038 -4.348 0.00 0.00 +0.205 C BRANCH 45 46 ATOM 46 C LIG 1 -6.611 -4.982 -4.617 0.00 0.00 +0.047 C BRANCH 46 47 ATOM 47 C LIG 1 -7.982 -5.417 -4.100 0.00 0.00 +0.004 C BRANCH 47 48 ATOM 48 C LIG 1 -9.050 -4.368 -4.413 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 -10.442 -4.743 -3.897 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 -11.495 -3.661 -4.144 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -12.840 -4.051 -3.550 0.00 0.00 +0.000 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 2 27 TORSDOF 23 ENDMDL MODEL 2198 REMARK Name = DCSD002445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.922 0.892 0.992 0.00 0.00 +0.150 C ATOM 2 O LIG 1 1.714 1.447 1.748 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.245 0.052 1.490 0.00 0.00 +0.060 C ATOM 4 C LIG 1 -0.067 -1.359 0.920 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -0.021 -1.306 -0.620 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.325 -0.680 -1.148 0.00 0.00 +0.030 C ATOM 7 C LIG 1 -1.489 0.744 -0.594 0.00 0.00 +0.003 C ATOM 8 C LIG 1 -0.286 1.605 -1.031 0.00 0.00 +0.007 C ATOM 9 C LIG 1 1.180 -0.444 -1.057 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -1.531 0.690 0.947 0.00 0.00 +0.007 C ATOM 11 C LIG 1 1.023 0.985 -0.523 0.00 0.00 +0.060 C ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 0.136 -2.617 -1.145 0.00 0.00 -0.226 OA ATOM 13 H LIG 1 -0.634 -3.131 -0.853 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 1 ENDMDL MODEL 2199 REMARK Name = DCSD002446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.639 1.741 1.879 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.347 2.145 0.582 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -0.099 1.054 0.005 0.00 0.00 +0.185 C ATOM 4 N LIG 1 0.250 0.883 -1.301 0.00 0.00 -0.210 N ATOM 5 H LIG 1 0.329 1.696 -1.900 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.483 -0.415 -1.732 0.00 0.00 +0.142 C ATOM 7 N LIG 1 0.380 -1.472 -0.958 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 0.020 -1.211 0.363 0.00 0.00 +0.160 C ATOM 9 CL LIG 1 -0.114 -2.596 1.395 0.00 0.00 -0.060 Cl ATOM 10 C LIG 1 0.867 -0.611 -3.174 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -0.218 0.022 0.850 0.00 0.00 +0.147 C ATOM 12 N LIG 1 -0.575 0.460 2.093 0.00 0.00 -0.218 NA ENDROOT TORSDOF 0 ENDMDL MODEL 2200 REMARK Name = DCSD002447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.289 -1.821 0.498 0.00 0.00 -0.471 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 6.453 -2.267 -0.071 0.00 0.00 +0.140 A ATOM 3 C LIG 1 7.683 -1.894 0.472 0.00 0.00 +0.043 A ATOM 4 C LIG 1 8.867 -2.348 -0.107 0.00 0.00 +0.078 A ATOM 5 C LIG 1 8.823 -3.175 -1.230 0.00 0.00 +0.290 A ATOM 6 C LIG 1 7.593 -3.548 -1.773 0.00 0.00 +0.078 A ATOM 7 C LIG 1 6.408 -3.094 -1.193 0.00 0.00 +0.043 A BRANCH 5 8 ATOM 8 N LIG 1 10.029 -3.637 -1.819 0.00 0.00 +0.081 N ATOM 9 O LIG 1 11.124 -3.290 -1.314 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 9.967 -4.380 -2.828 0.00 0.00 -0.576 OA ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.232 C BRANCH 11 13 ATOM 12 C LIG 1 2.338 -2.297 1.686 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.021 A ATOM 14 C LIG 1 2.423 -0.393 0.202 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.343 0.179 0.874 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.760 -0.487 1.952 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -0.573 0.217 2.780 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 1.258 -1.726 2.358 0.00 0.00 +0.011 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2201 REMARK Name = DCSD002448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.464 -0.800 2.724 0.00 0.00 -0.471 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.621 -0.374 3.323 0.00 0.00 +0.140 A ATOM 3 C LIG 1 -3.718 -1.231 3.409 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -4.896 -0.798 4.018 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.976 0.492 4.542 0.00 0.00 +0.290 A ATOM 6 C LIG 1 -3.879 1.350 4.456 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.701 0.916 3.847 0.00 0.00 +0.043 A BRANCH 5 8 ATOM 8 N LIG 1 -6.175 0.933 5.162 0.00 0.00 +0.081 N ATOM 9 O LIG 1 -7.150 0.146 5.229 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -6.226 2.098 5.627 0.00 0.00 -0.576 OA ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.232 C BRANCH 11 17 ATOM 12 C LIG 1 2.138 -0.666 -0.024 0.00 0.00 +0.001 A ATOM 13 C LIG 1 2.922 -1.631 0.609 0.00 0.00 +0.011 A ATOM 14 C LIG 1 2.627 -2.022 1.915 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 3.595 -3.211 2.696 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 1.548 -1.449 2.588 0.00 0.00 +0.011 A ATOM 17 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.059 -0.093 0.649 0.00 0.00 -0.001 A ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2202 REMARK Name = DCSD002450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 3.771 1.181 0.00 0.00 +0.430 C ATOM 2 O LIG 1 0.125 4.389 1.994 0.00 0.00 -0.224 OA ATOM 3 N LIG 1 0.628 2.453 0.808 0.00 0.00 -0.142 N ATOM 4 H LIG 1 1.265 2.061 0.121 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.352 1.646 1.305 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -1.244 2.076 2.217 0.00 0.00 +0.079 A ATOM 7 C LIG 1 -2.306 1.166 2.742 0.00 0.00 +0.281 A ATOM 8 O LIG 1 -3.114 1.570 3.574 0.00 0.00 -0.265 OA ATOM 9 N LIG 1 -2.297 -0.118 2.226 0.00 0.00 -0.206 N ATOM 10 H LIG 1 -3.000 -0.774 2.552 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.386 -0.548 1.297 0.00 0.00 +0.103 A ATOM 12 C LIG 1 -0.437 0.273 0.832 0.00 0.00 +0.038 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 1.893 4.301 0.486 0.00 0.00 -0.409 OA BRANCH 13 17 ATOM 14 C LIG 1 2.686 8.308 1.410 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.815 7.992 0.368 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.550 6.658 0.061 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.157 5.639 0.795 0.00 0.00 +0.150 A ATOM 18 C LIG 1 3.029 5.955 1.838 0.00 0.00 +0.038 A ATOM 19 C LIG 1 3.293 7.290 2.145 0.00 0.00 +0.003 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2203 REMARK Name = DCSD002451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.102 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.170 N ATOM 8 H LIG 1 -0.440 -3.107 1.064 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.693 -1.633 2.483 0.00 0.00 +0.421 C ATOM 10 O LIG 1 -0.354 -0.583 3.019 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.768 -2.386 2.863 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.527 -1.878 3.967 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -1.612 -1.794 5.188 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.675 -2.852 4.222 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.065 -0.498 3.593 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 16 18 ATOM 17 C LIG 1 -0.142 -1.391 -4.893 0.00 0.00 -0.002 A ATOM 18 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 19 C LIG 1 1.995 -2.464 -5.232 0.00 0.00 -0.002 A ATOM 20 C LIG 1 2.199 -1.696 -6.378 0.00 0.00 +0.011 A ATOM 21 C LIG 1 1.232 -0.776 -6.782 0.00 0.00 +0.058 A ATOM 22 CL LIG 1 1.483 0.172 -8.196 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 0.062 -0.623 -6.039 0.00 0.00 +0.011 A ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 2204 REMARK Name = DCSD002452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.675 -2.292 6.008 0.00 0.00 +0.140 A ATOM 2 C LIG 1 3.509 -3.268 6.555 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.557 -3.449 7.937 0.00 0.00 +0.078 A ATOM 4 C LIG 1 2.771 -2.655 8.772 0.00 0.00 +0.290 A ATOM 5 C LIG 1 1.937 -1.680 8.225 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.889 -1.499 6.843 0.00 0.00 +0.043 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.820 -2.840 10.179 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.577 -3.722 10.650 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.105 -2.115 10.912 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.471 OA BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2205 REMARK Name = DCSD002453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 -2.316 6.550 0.00 0.00 +0.060 A ATOM 2 C LIG 1 2.259 -2.643 7.324 0.00 0.00 +0.175 A ATOM 3 N LIG 1 2.353 -2.395 8.650 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 1.289 -1.790 9.224 0.00 0.00 +0.101 A ATOM 5 C LIG 1 0.142 -1.423 8.539 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.083 -1.694 7.177 0.00 0.00 +0.011 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.367 -3.277 6.709 0.00 0.00 -0.107 N ATOM 8 H LIG 1 4.138 -3.554 7.277 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.310 -3.515 5.743 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 S LIG 1 1.050 -2.646 4.819 0.00 0.00 -0.106 S BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.088 C BRANCH 11 15 ATOM 12 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.904 -0.310 0.568 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.863 -0.332 1.962 0.00 0.00 -0.003 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.011 A ATOM 16 C LIG 1 2.778 -1.804 1.996 0.00 0.00 -0.003 A ATOM 17 C LIG 1 2.819 -1.783 0.602 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2206 REMARK Name = DCSD002454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.284 C ATOM 2 O LIG 1 3.864 -3.130 -0.933 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 5.316 -1.744 0.222 0.00 0.00 -0.084 N ATOM 4 H LIG 1 5.485 -0.984 0.872 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.661 -1.600 -0.007 0.00 0.00 +0.008 A ATOM 6 C LIG 1 2.920 -1.618 0.594 0.00 0.00 +0.057 A ATOM 7 C LIG 1 3.098 -1.049 1.855 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.018 -0.463 2.515 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.759 -0.446 1.914 0.00 0.00 +0.148 A ATOM 10 C LIG 1 0.581 -1.014 0.653 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -0.294 0.126 2.559 0.00 0.00 -0.424 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.462 1.493 2.284 0.00 0.00 +0.322 C ATOM 13 O LIG 1 0.243 2.165 1.543 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -1.644 2.028 3.037 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 N LIG 1 6.423 -2.265 -0.404 0.00 0.00 -0.084 N ATOM 16 H LIG 1 6.732 -1.785 -1.242 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 7.059 -3.351 0.168 0.00 0.00 +0.284 C ATOM 18 O LIG 1 6.711 -3.901 1.210 0.00 0.00 -0.267 OA BRANCH 17 19 ATOM 19 C LIG 1 8.259 -3.848 -0.554 0.00 0.00 +0.057 A ATOM 20 C LIG 1 8.375 -3.656 -1.931 0.00 0.00 +0.008 A ATOM 21 C LIG 1 9.501 -4.122 -2.608 0.00 0.00 +0.038 A ATOM 22 C LIG 1 10.512 -4.781 -1.909 0.00 0.00 +0.148 A ATOM 23 C LIG 1 10.397 -4.974 -0.532 0.00 0.00 +0.038 A ATOM 24 C LIG 1 9.270 -4.507 0.145 0.00 0.00 +0.008 A BRANCH 22 25 ATOM 25 O LIG 1 11.611 -5.236 -2.570 0.00 0.00 -0.424 OA BRANCH 25 26 ATOM 26 C LIG 1 12.663 -4.308 -2.643 0.00 0.00 +0.322 C ATOM 27 O LIG 1 12.652 -3.177 -2.176 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 13.822 -4.902 -3.387 0.00 0.00 +0.122 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 3 15 TORSDOF 7 ENDMDL MODEL 2207 REMARK Name = DCSD002455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.471 -1.753 -2.126 0.00 0.00 +0.020 A ATOM 2 C LIG 1 3.374 -1.659 -3.186 0.00 0.00 +0.075 A ATOM 3 CL LIG 1 3.237 -0.321 -4.269 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 4.355 -2.636 -3.354 0.00 0.00 +0.103 A ATOM 5 C LIG 1 4.434 -3.706 -2.463 0.00 0.00 +0.056 A ATOM 6 C LIG 1 3.532 -3.800 -1.403 0.00 0.00 +0.144 A ATOM 7 C LIG 1 2.550 -2.823 -1.235 0.00 0.00 +0.090 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 1.579 -2.905 -0.114 0.00 0.00 +0.268 C ATOM 9 O LIG 1 0.853 -3.891 -0.019 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 11 H LIG 1 2.262 -1.088 0.665 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 C LIG 1 1.411 -2.427 3.126 0.00 0.00 +0.025 C ATOM 14 C LIG 1 0.491 -2.435 4.354 0.00 0.00 +0.021 C ATOM 15 C LIG 1 1.218 -2.976 5.585 0.00 0.00 +0.089 C ATOM 16 N LIG 1 2.444 -2.227 5.867 0.00 0.00 -0.218 NA ATOM 17 H LIG 1 2.903 -2.628 6.684 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 3.361 -2.275 4.726 0.00 0.00 +0.089 C ATOM 19 C LIG 1 2.723 -1.705 3.459 0.00 0.00 +0.021 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 4 20 ATOM 20 N LIG 1 5.282 -2.570 -4.419 0.00 0.00 -0.127 N ATOM 21 H LIG 1 5.260 -1.782 -5.032 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 5.999 -3.262 -4.481 0.00 0.00 +0.000 HD ENDBRANCH 4 20 BRANCH 6 23 ATOM 23 O LIG 1 3.624 -4.854 -0.545 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 4.460 -4.686 0.599 0.00 0.00 +0.253 C ENDBRANCH 6 23 TORSDOF 5 ENDMDL MODEL 2208 REMARK Name = DCSD002456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.766 2.405 1.636 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.708 3.035 2.296 0.00 0.00 +0.074 A ATOM 3 C LIG 1 0.951 4.191 3.174 0.00 0.00 +0.201 A ATOM 4 O LIG 1 2.071 4.646 3.364 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 -0.239 4.778 3.819 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -1.448 4.247 3.583 0.00 0.00 +0.126 A ATOM 7 O LIG 1 -1.675 3.159 2.755 0.00 0.00 -0.457 OA ATOM 8 C LIG 1 -2.694 4.793 4.205 0.00 0.00 +0.073 C ATOM 9 C LIG 1 -0.599 2.578 2.132 0.00 0.00 +0.151 A ATOM 10 C LIG 1 -0.856 1.484 1.305 0.00 0.00 +0.080 A ATOM 11 C LIG 1 0.198 0.852 0.644 0.00 0.00 +0.199 A ATOM 12 C LIG 1 1.505 1.311 0.809 0.00 0.00 +0.042 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.050 -0.216 -0.163 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 0.777 -0.544 -0.549 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2209 REMARK Name = DCSD002458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 -1.288 1.573 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.794 -2.600 2.050 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.240 -3.668 1.328 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.299 -5.074 1.776 0.00 0.00 +0.215 A ATOM 5 C LIG 1 0.225 -6.030 1.000 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.831 -5.756 -0.195 0.00 0.00 -0.203 N ATOM 7 H LIG 1 1.205 -6.540 -0.722 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.970 -4.481 -0.718 0.00 0.00 +0.279 A ATOM 9 O LIG 1 1.525 -4.248 -1.787 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 0.393 -3.378 0.101 0.00 0.00 +0.061 A ATOM 11 C LIG 1 0.483 -2.063 -0.375 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -0.066 -1.020 0.366 0.00 0.00 +0.000 A ENDROOT BRANCH 4 13 ATOM 13 O LIG 1 -0.909 -5.324 2.982 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 -0.891 -6.268 3.174 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 1 ENDMDL MODEL 2210 REMARK Name = DCSD002459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.101 A ATOM 4 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.220 N ATOM 5 H LIG 1 -0.151 -1.205 4.909 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.244 A ATOM 7 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.097 A ATOM 9 C LIG 1 2.860 -0.878 1.641 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.317 -1.045 1.356 0.00 0.00 +0.033 C ATOM 11 C LIG 1 2.007 -0.479 0.605 0.00 0.00 -0.003 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.146 -1.964 6.432 0.00 0.00 +0.423 C ATOM 13 O LIG 1 3.325 -2.244 6.778 0.00 0.00 -0.237 OA ATOM 14 O LIG 1 1.115 -1.978 7.156 0.00 0.00 -0.237 OA ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 2211 REMARK Name = DCSD002460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.029 -6.960 0.005 0.00 0.00 +0.120 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -8.273 -7.558 -0.625 0.00 0.00 -0.196 N ATOM 3 H UNK A 1 -7.866 -8.482 -0.741 0.00 0.00 +0.000 HD ATOM 4 C UNK A 1 -7.463 -6.506 -0.225 0.00 0.00 +0.244 C ATOM 5 O UNK A 1 -7.836 -5.348 -0.059 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C UNK A 1 -9.684 -7.412 -0.900 0.00 0.00 +0.135 C BRANCH 6 10 ATOM 7 C UNK A 1 -10.281 -4.548 -4.120 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 -9.105 -5.296 -4.061 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 -8.915 -6.215 -3.028 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 -9.899 -6.385 -2.055 0.00 0.00 +0.003 A ATOM 11 C UNK A 1 -11.074 -5.636 -2.114 0.00 0.00 -0.002 A ATOM 12 C UNK A 1 -11.265 -4.718 -3.146 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C UNK A 1 -10.286 -6.957 0.467 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -10.743 -7.908 1.379 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -11.280 -7.502 2.600 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -11.361 -6.144 2.909 0.00 0.00 +0.000 A ATOM 17 C UNK A 1 -10.903 -5.193 1.997 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -10.366 -5.599 0.776 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C UNK A 1 -10.268 -8.762 -1.424 0.00 0.00 +0.003 A ATOM 20 C UNK A 1 -11.609 -9.075 -1.200 0.00 0.00 -0.002 A ATOM 21 C UNK A 1 -12.131 -10.281 -1.668 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -11.312 -11.174 -2.360 0.00 0.00 +0.000 A ATOM 23 C UNK A 1 -9.972 -10.861 -2.584 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -9.450 -9.655 -2.116 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C UNK A 1 -5.018 -6.265 -0.908 0.00 0.00 +0.210 C BRANCH 25 26 ATOM 26 N UNK A 1 -5.274 -6.629 -2.283 0.00 0.00 -0.158 N ATOM 27 H UNK A 1 -5.880 -6.027 -2.832 0.00 0.00 +0.000 HD ATOM 28 C UNK A 0 -4.743 -7.747 -2.890 0.00 0.00 +0.422 C ATOM 29 O UNK A 0 -3.999 -8.566 -2.360 0.00 0.00 -0.225 OA BRANCH 28 30 ATOM 30 O UNK A 0 -5.166 -7.826 -4.195 0.00 0.00 -0.433 OA BRANCH 30 31 ATOM 31 C UNK A 0 -4.696 -8.932 -4.944 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C UNK A 0 -5.268 -8.844 -6.353 0.00 0.00 +0.088 C ATOM 33 C UNK A 0 -6.787 -8.738 -6.364 0.00 0.00 -0.015 A ATOM 34 C UNK A 0 -7.193 -7.554 -7.020 0.00 0.00 -0.004 A ATOM 35 C UNK A 0 -6.016 -6.833 -7.454 0.00 0.00 -0.004 A ATOM 36 C UNK A 0 -5.894 -5.631 -8.131 0.00 0.00 -0.000 A ATOM 37 C UNK A 0 -4.610 -5.164 -8.428 0.00 0.00 +0.000 A ATOM 38 C UNK A 0 -3.471 -5.895 -8.051 0.00 0.00 -0.000 A ATOM 39 C UNK A 0 -3.594 -7.106 -7.368 0.00 0.00 -0.004 A ATOM 40 C UNK A 0 -8.538 -7.250 -7.158 0.00 0.00 -0.000 A ATOM 41 C UNK A 0 -9.477 -8.145 -6.636 0.00 0.00 +0.000 A ATOM 42 C UNK A 0 -9.069 -9.323 -5.989 0.00 0.00 -0.000 A ATOM 43 C UNK A 0 -7.714 -9.630 -5.850 0.00 0.00 -0.004 A ATOM 44 C UNK A 0 -4.868 -7.563 -7.071 0.00 0.00 -0.015 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 45 ATOM 45 C UNK A 1 -4.975 -4.731 -0.780 0.00 0.00 +0.385 C ATOM 46 O UNK A 1 -4.677 -4.126 -1.851 0.00 0.00 -0.244 OA ATOM 47 O UNK A 1 -5.243 -4.253 0.357 0.00 0.00 -0.244 OA ENDBRANCH 25 45 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 2212 REMARK Name = DCSD002461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N ASP A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.158 N ATOM 19 H ASP A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ASP A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C ASP A 1 -5.471 -6.612 -2.088 0.00 0.00 +0.385 C ATOM 22 OXT ASP A 1 -5.829 -6.347 -0.906 0.00 0.00 -0.244 OA ATOM 23 O ASP A 1 -6.184 -6.727 -3.127 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB ASP A 1 -3.449 -6.449 -3.713 0.00 0.00 +0.147 C BRANCH 24 25 ATOM 25 CG ASP A 1 -3.583 -5.003 -4.213 0.00 0.00 +0.367 C ATOM 26 OD2 ASP A 1 -4.192 -4.236 -3.411 0.00 0.00 -0.246 OA ATOM 27 OD1 ASP A 1 -3.085 -4.745 -5.342 0.00 0.00 -0.246 OA ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 2213 REMARK Name = DCSD002462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.305 2.471 -8.099 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -5.268 2.997 -7.273 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -5.030 3.755 -6.338 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -6.517 2.550 -7.649 0.00 0.00 -0.158 N ATOM 5 H LIG 1 -6.581 1.921 -8.444 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LIG 1 -7.739 2.925 -6.976 0.00 0.00 +0.212 C BRANCH 6 7 ATOM 7 C LIG 1 -8.886 3.029 -8.001 0.00 0.00 +0.385 C ATOM 8 OXT LIG 1 -8.508 3.263 -9.185 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -10.055 2.866 -7.554 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -7.995 1.964 -5.813 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 C LIG 1 -8.278 0.548 -6.271 0.00 0.00 +0.320 C ATOM 12 O LIG 1 -9.379 0.111 -6.573 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -7.108 -0.158 -6.272 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.217 -1.529 -6.666 0.00 0.00 +0.235 C BRANCH 14 15 ATOM 15 C LIG 1 -5.861 -2.152 -6.613 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -5.550 -3.200 -5.842 0.00 0.00 -0.001 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.967 2.847 -7.828 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 -3.037 2.772 -12.959 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.030 1.502 -12.375 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.702 1.397 -11.033 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -2.386 2.549 -10.277 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -2.055 2.168 -8.841 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -2.238 0.657 -8.877 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -2.068 -0.253 -7.847 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -2.285 -1.605 -8.121 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.660 -2.027 -9.407 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.825 -1.105 -10.445 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -2.387 3.809 -10.853 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.611 0.237 -10.174 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -2.717 3.914 -12.206 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 2214 REMARK Name = DCSD002463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.763 7.014 0.415 0.00 0.00 +0.422 C ATOM 2 O LIG 1 5.266 6.592 -0.624 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 5.806 6.341 1.619 0.00 0.00 -0.158 N ATOM 4 H LIG 1 6.248 6.801 2.409 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 6.363 8.243 0.537 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 6.391 9.048 -0.629 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 10.973 10.034 1.464 0.00 0.00 +0.000 A ATOM 8 C LIG 1 9.905 10.646 2.127 0.00 0.00 -0.000 A ATOM 9 C LIG 1 8.680 10.707 1.483 0.00 0.00 -0.004 A ATOM 10 C LIG 1 8.518 10.159 0.191 0.00 0.00 -0.015 A ATOM 11 C LIG 1 7.090 10.361 -0.297 0.00 0.00 +0.088 C ATOM 12 C LIG 1 6.462 11.077 0.889 0.00 0.00 -0.015 A ATOM 13 C LIG 1 5.159 11.529 1.028 0.00 0.00 -0.004 A ATOM 14 C LIG 1 4.810 12.176 2.216 0.00 0.00 -0.000 A ATOM 15 C LIG 1 5.756 12.365 3.236 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.071 11.912 3.090 0.00 0.00 -0.000 A ATOM 17 C LIG 1 9.575 9.556 -0.472 0.00 0.00 -0.004 A ATOM 18 C LIG 1 7.418 11.270 1.912 0.00 0.00 -0.004 A ATOM 19 C LIG 1 10.810 9.495 0.177 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 5.258 5.019 1.818 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C LIG 1 6.129 4.242 2.825 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 7.327 4.642 2.897 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 5.559 3.311 3.459 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 3.780 5.132 2.194 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 3.563 5.798 3.536 0.00 0.00 +0.319 C ATOM 26 O LIG 1 3.555 5.224 4.616 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 3.360 7.135 3.339 0.00 0.00 -0.452 OA BRANCH 27 28 ATOM 28 C LIG 1 3.121 7.898 4.517 0.00 0.00 +0.169 C ATOM 29 C LIG 1 2.196 9.070 4.189 0.00 0.00 +0.044 C ATOM 30 C LIG 1 1.988 9.976 5.399 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.318 10.451 5.981 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.243 9.281 6.307 0.00 0.00 +0.004 C ATOM 33 C LIG 1 4.451 8.376 5.097 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2215 REMARK Name = DCSD002464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C LIG 1 -6.092 -6.955 0.159 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.572 -8.093 -0.029 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.311 -6.636 0.232 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.519 -4.674 1.246 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 -5.850 -5.146 2.646 0.00 0.00 +0.319 C ATOM 26 O LIG 1 -6.941 -5.561 3.011 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.740 -5.013 3.431 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.903 -5.404 4.798 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -5.985 -4.529 5.429 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.563 -5.191 5.500 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -5.302 -6.879 4.838 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2216 REMARK Name = DCSD002465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.208 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.697 -7.183 1.883 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -4.622 -7.582 2.583 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 5 H LIG 1 -2.968 -6.086 0.296 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -2.381 -7.520 2.084 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.111 -8.383 3.175 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 1.888 -5.170 3.337 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.954 -6.103 2.299 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.106 -7.197 2.343 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.197 -7.360 3.412 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -0.610 -8.638 3.234 0.00 0.00 +0.088 C ATOM 13 C LIG 1 -0.053 -9.169 1.921 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -0.404 -10.326 1.244 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.258 -10.616 0.050 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.255 -9.760 -0.446 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.610 -8.597 0.243 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.132 -6.440 4.447 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.953 -8.308 1.428 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.986 -5.337 4.401 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -5.304 -4.544 1.127 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -4.430 -3.767 1.488 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.676 -4.399 1.331 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.000 -3.256 2.065 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -7.075 -3.318 3.456 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -6.836 -4.472 4.095 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -7.397 -2.176 4.189 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -7.468 -2.235 5.526 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -7.645 -0.972 3.530 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -7.955 0.125 4.234 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -7.571 -0.910 2.139 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -7.810 0.246 1.506 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -7.248 -2.052 1.406 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -7.176 -1.985 0.070 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 C LIG 1 -5.021 -5.509 -1.167 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 C LIG 1 -4.704 -6.755 -1.957 0.00 0.00 +0.319 C ATOM 37 O LIG 1 -5.555 -7.482 -2.454 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.353 -6.914 -2.053 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.917 -8.046 -2.812 0.00 0.00 +0.136 C ATOM 40 C LIG 1 -3.455 -9.313 -2.148 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -1.390 -8.043 -2.807 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -3.451 -7.910 -4.237 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11 ENDMDL MODEL 2217 REMARK Name = DCSD002466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.330 -6.982 -0.029 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.921 -7.028 -1.185 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.591 -7.348 0.394 0.00 0.00 -0.158 N ATOM 4 H UNK A 1 -3.808 -7.263 1.382 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -4.620 -7.845 -0.489 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.477 -8.950 0.163 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -4.935 -9.574 1.118 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.641 -9.085 -0.314 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -5.393 -6.694 -1.141 0.00 0.00 +0.093 C BRANCH 24 25 ATOM 25 S UNK A 1 -6.474 -5.793 0.018 0.00 0.00 -0.115 S BRANCH 25 26 ATOM 26 C UNK A 1 -5.239 -4.699 0.755 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 N UNK A 1 -5.850 -3.531 1.348 0.00 0.00 -0.193 N ATOM 28 H UNK A 1 -5.993 -2.707 0.772 0.00 0.00 +0.000 HD ATOM 29 C UNK A 1 -6.248 -3.496 2.673 0.00 0.00 +0.243 C ATOM 30 O UNK A 1 -6.136 -4.417 3.478 0.00 0.00 -0.273 OA ATOM 31 C UNK A 1 -6.854 -2.172 3.050 0.00 0.00 +0.097 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2218 REMARK Name = DCSD002467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 4 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.520 -10.481 3.373 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.124 -9.403 4.168 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.188 -8.129 3.628 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.640 -7.930 2.304 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.625 -6.449 1.954 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.092 -5.837 3.242 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -0.137 -4.501 3.528 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -0.624 -4.173 4.795 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.869 -5.171 5.752 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.631 -6.518 5.461 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 1.039 -8.996 1.514 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 -0.148 -6.844 4.204 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.975 -10.280 2.059 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.125 -6.911 0.077 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -5.669 -8.071 -0.134 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -7.329 -6.532 0.143 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -5.527 -4.629 1.185 0.00 0.00 +0.091 C BRANCH 24 25 ATOM 25 S UNK A 1 -6.071 -5.110 2.857 0.00 0.00 -0.133 S BRANCH 25 26 ATOM 26 C UNK A 1 -4.444 -5.209 3.635 0.00 0.00 +0.084 C BRANCH 26 27 ATOM 27 C UNK A 1 -4.526 -5.119 5.134 0.00 0.00 -0.011 A ATOM 28 C UNK A 1 -4.383 -6.269 5.910 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -4.458 -6.186 7.301 0.00 0.00 +0.037 A ATOM 30 C UNK A 1 -4.676 -4.953 7.915 0.00 0.00 +0.139 A ATOM 31 C UNK A 1 -4.818 -3.803 7.139 0.00 0.00 +0.037 A ATOM 32 C UNK A 1 -4.743 -3.886 5.749 0.00 0.00 -0.000 A BRANCH 30 33 ATOM 33 O UNK A 1 -4.748 -4.871 9.272 0.00 0.00 -0.471 OA ATOM 34 C UNK A 1 -4.594 -6.086 10.004 0.00 0.00 +0.253 C ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 2219 REMARK Name = DCSD002468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N GLU A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H GLU A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA GLU A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C GLU A 1 -4.620 -5.757 -3.240 0.00 0.00 +0.384 C ATOM 22 OXT GLU A 1 -4.218 -5.797 -4.439 0.00 0.00 -0.244 OA ATOM 23 O GLU A 1 -5.472 -4.991 -2.711 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB GLU A 1 -4.965 -7.756 -1.669 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 CG GLU A 1 -5.716 -8.622 -2.682 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 CD GLU A 1 -4.854 -9.485 -3.609 0.00 0.00 +0.365 C ATOM 27 OE2 GLU A 1 -3.812 -9.952 -3.066 0.00 0.00 -0.246 OA ATOM 28 OE1 GLU A 1 -5.282 -9.642 -4.786 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2220 REMARK Name = DCSD002469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -6.165 -5.891 1.382 0.00 0.00 +0.337 C ATOM 22 O LIG 1 -7.280 -5.408 1.219 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.750 -6.548 2.501 0.00 0.00 -0.455 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.718 -6.665 3.548 0.00 0.00 +0.136 C ATOM 25 C LIG 1 -7.120 -5.262 3.999 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -6.064 -7.432 4.696 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -7.926 -7.431 3.010 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 C LIG 1 -5.507 -6.471 -0.989 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 -5.802 -7.968 -0.866 0.00 0.00 +0.116 C BRANCH 29 30 ATOM 30 C LIG 1 -6.186 -8.664 -2.177 0.00 0.00 +0.365 C ATOM 31 O LIG 1 -6.157 -7.906 -3.190 0.00 0.00 -0.246 OA ATOM 32 O LIG 1 -6.483 -9.887 -2.104 0.00 0.00 -0.246 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 2221 REMARK Name = DCSD002470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.686 -7.114 1.932 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -4.600 -7.445 2.680 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -2.977 -6.139 0.259 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -2.373 -7.471 2.119 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.092 -8.268 3.256 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 1.982 -5.152 3.105 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.998 -6.151 2.127 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.126 -7.219 2.265 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.243 -7.290 3.366 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -0.597 -8.557 3.291 0.00 0.00 +0.088 C ATOM 13 C LIG 1 -0.089 -9.184 2.001 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -0.486 -10.373 1.409 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.136 -10.755 0.219 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.139 -9.957 -0.357 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.539 -8.761 0.246 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.229 -6.305 4.340 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.922 -8.381 1.427 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.107 -5.229 4.201 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -5.150 -5.763 -1.196 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -6.166 -5.430 -1.799 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -3.943 -6.132 -1.777 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.973 -6.100 -3.173 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -4.351 -7.237 -3.888 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -4.686 -8.362 -3.242 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -4.383 -7.205 -5.283 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -4.746 -8.296 -5.969 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -4.037 -6.037 -5.962 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -4.068 -6.006 -7.300 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -3.659 -4.900 -5.246 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -3.326 -3.779 -5.898 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -3.627 -4.932 -3.852 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -3.265 -3.836 -3.171 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 C LIG 1 -5.368 -4.441 0.944 0.00 0.00 +0.045 C BRANCH 35 36 ATOM 36 C LIG 1 -4.428 -3.328 0.466 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C LIG 1 -4.791 -1.988 1.066 0.00 0.00 +0.317 C ATOM 38 O LIG 1 -5.704 -1.792 1.857 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.935 -1.040 0.580 0.00 0.00 -0.456 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.154 0.291 1.059 0.00 0.00 +0.136 C ATOM 41 C LIG 1 -5.560 0.729 0.651 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -3.103 1.191 0.412 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -4.002 0.292 2.579 0.00 0.00 +0.044 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12 ENDMDL MODEL 2222 REMARK Name = DCSD002471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.880 -7.396 -3.216 0.00 0.00 +0.422 C ATOM 2 O LIG 1 4.614 -7.740 -4.136 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 2.664 -7.961 -2.900 0.00 0.00 -0.159 N ATOM 4 H LIG 1 2.151 -7.584 -2.111 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 4.154 -6.382 -2.342 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 5.395 -5.698 -2.549 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 2.290 -1.848 -1.249 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.649 -2.674 -0.180 0.00 0.00 -0.000 A ATOM 9 C LIG 1 3.717 -3.540 -0.348 0.00 0.00 -0.004 A ATOM 10 C LIG 1 4.426 -3.580 -1.570 0.00 0.00 -0.015 A ATOM 11 C LIG 1 5.541 -4.613 -1.503 0.00 0.00 +0.088 C ATOM 12 C LIG 1 5.384 -5.141 -0.084 0.00 0.00 -0.015 A ATOM 13 C LIG 1 6.127 -6.119 0.556 0.00 0.00 -0.004 A ATOM 14 C LIG 1 5.788 -6.449 1.870 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.720 -5.808 2.519 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.968 -4.826 1.867 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.071 -2.766 -2.634 0.00 0.00 -0.004 A ATOM 18 C LIG 1 4.305 -4.498 0.563 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.994 -1.894 -2.464 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 2.078 -9.063 -3.633 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C LIG 1 0.546 -8.928 -3.637 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 0.039 -8.726 -4.778 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -0.021 -9.019 -2.512 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 2.576 -10.396 -3.047 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 C LIG 1 2.128 -11.640 -3.851 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 2.537 -13.010 -3.206 0.00 0.00 +0.010 C ATOM 27 C LIG 1 1.987 -13.198 -1.780 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.075 -13.139 -3.155 0.00 0.00 +0.001 C ATOM 29 C LIG 1 2.014 -14.176 -4.076 0.00 0.00 +0.001 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 2.631 -11.509 -5.311 0.00 0.00 +0.364 C ATOM 31 O LIG 1 1.745 -11.420 -6.205 0.00 0.00 -0.246 OA ATOM 32 O LIG 1 3.891 -11.514 -5.432 0.00 0.00 -0.246 OA ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2223 REMARK Name = DCSD002472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 1.765 2.807 0.00 0.00 +0.081 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.382 -0.606 -1.405 0.00 0.00 +0.422 C ATOM 3 O LIG 1 1.512 -0.773 -1.836 0.00 0.00 -0.223 OA ATOM 4 N LIG 1 0.234 0.176 -0.074 0.00 0.00 -0.223 N ATOM 5 C LIG 1 -1.049 0.454 0.563 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.493 1.205 1.748 0.00 0.00 +0.081 C ATOM 7 N LIG 1 0.805 1.305 1.745 0.00 0.00 -0.228 NA ATOM 8 C LIG 1 1.205 0.655 0.602 0.00 0.00 +0.187 C BRANCH 2 9 ATOM 9 O LIG 1 -0.793 -1.019 -1.942 0.00 0.00 -0.432 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.681 -1.742 -3.171 0.00 0.00 +0.219 C BRANCH 10 15 ATOM 11 C LIG 1 -5.756 -1.093 -2.774 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.240 -2.058 -1.904 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.959 -2.533 -2.135 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -3.197 -2.048 -3.222 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -1.837 -2.730 -3.262 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -1.920 -3.650 -2.052 0.00 0.00 -0.015 A ATOM 17 C LIG 1 -0.966 -4.535 -1.578 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.274 -5.290 -0.445 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.519 -5.156 0.192 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.481 -4.265 -0.292 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -3.707 -1.097 -4.090 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -3.176 -3.515 -1.417 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -4.998 -0.618 -3.857 0.00 0.00 -0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 2 9 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 CA LIG 1 -2.261 0.706 3.479 0.00 0.00 +0.207 C BRANCH 24 25 ATOM 25 N LIG 1 -1.456 -0.360 4.036 0.00 0.00 -0.159 N ATOM 26 H LIG 1 -0.792 -0.128 4.766 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 -1.543 -1.674 3.629 0.00 0.00 +0.422 C ATOM 28 O LIG 1 -2.293 -2.108 2.761 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O LIG 1 -0.658 -2.434 4.341 0.00 0.00 -0.433 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.637 -3.830 4.023 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.755 -4.370 4.270 0.00 0.00 +0.088 C ATOM 32 C LIG 1 1.829 -3.592 3.521 0.00 0.00 -0.015 A ATOM 33 C LIG 1 2.774 -3.061 4.427 0.00 0.00 -0.004 A ATOM 34 C LIG 1 2.392 -3.433 5.772 0.00 0.00 -0.004 A ATOM 35 C LIG 1 2.991 -3.154 6.990 0.00 0.00 -0.000 A ATOM 36 C LIG 1 2.395 -3.651 8.152 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.218 -4.415 8.089 0.00 0.00 -0.000 A ATOM 38 C LIG 1 0.614 -4.697 6.863 0.00 0.00 -0.004 A ATOM 39 C LIG 1 3.851 -2.319 3.969 0.00 0.00 -0.000 A ATOM 40 C LIG 1 3.977 -2.115 2.592 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.038 -2.649 1.694 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.953 -3.397 2.155 0.00 0.00 -0.004 A ATOM 43 C LIG 1 1.205 -4.198 5.714 0.00 0.00 -0.015 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 44 ATOM 44 C LIG 1 -3.190 1.283 4.563 0.00 0.00 +0.385 C ATOM 45 OXT LIG 1 -4.423 1.101 4.343 0.00 0.00 -0.244 OA ATOM 46 O LIG 1 -2.631 1.859 5.537 0.00 0.00 -0.244 OA ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 10 ENDMDL MODEL 2224 REMARK Name = DCSD002473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.276 -4.349 -2.793 0.00 0.00 -0.301 N ATOM 2 C LIG 1 -2.562 -4.569 -1.364 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -4.041 -4.300 -1.415 0.00 0.00 +0.080 C ATOM 4 N LIG 1 -4.475 -4.000 -2.602 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -3.361 -4.044 -3.403 0.00 0.00 +0.179 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.933 -4.477 -3.363 0.00 0.00 +0.127 C BRANCH 6 10 ATOM 7 C LIG 1 -0.712 -1.734 -6.730 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.449 -3.091 -6.917 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.520 -3.971 -5.837 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.854 -3.494 -4.569 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.118 -2.137 -4.382 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -1.047 -1.257 -5.463 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.773 -5.962 -3.811 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.898 -6.710 -4.158 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -1.756 -8.038 -4.559 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.488 -8.618 -4.613 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.636 -7.870 -4.266 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.494 -6.542 -3.865 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C LIG 1 0.071 -4.089 -2.237 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.145 -4.855 -1.074 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.044 -4.508 -0.066 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.870 -3.394 -0.221 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.796 -2.628 -1.385 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.897 -2.975 -2.393 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 1 6 BRANCH 3 25 ATOM 25 C LIG 1 -4.902 -4.379 -0.195 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 CA LIG 1 -5.534 -5.762 0.002 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 -4.567 -6.704 0.518 0.00 0.00 -0.159 N ATOM 28 H LIG 1 -3.834 -6.353 1.127 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.583 -8.052 0.230 0.00 0.00 +0.422 C ATOM 30 O LIG 1 -5.400 -8.622 -0.486 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.542 -8.686 0.863 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.435 -10.084 0.655 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C LIG 1 -2.231 -10.601 1.432 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -0.947 -9.861 1.085 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -0.392 -9.268 2.241 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -1.246 -9.561 3.372 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -1.131 -9.203 4.705 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -2.120 -9.633 5.595 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.202 -10.410 5.150 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -3.319 -10.770 3.807 0.00 0.00 -0.004 A ATOM 41 C LIG 1 0.789 -8.547 2.166 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.414 -8.426 0.922 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.862 -9.021 -0.224 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -0.328 -9.748 -0.149 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -2.340 -10.337 2.927 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 -6.778 -5.737 0.909 0.00 0.00 +0.385 C ATOM 47 OXT LIG 1 -7.837 -6.152 0.354 0.00 0.00 -0.244 OA ATOM 48 O LIG 1 -6.607 -5.318 2.087 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 11 ENDMDL MODEL 2225 REMARK Name = DCSD002474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -5.429 -4.692 1.284 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -5.207 -4.704 2.488 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.074 -3.684 0.572 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.445 -2.602 1.373 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -7.694 -2.590 1.994 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -8.543 -3.613 1.825 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -8.064 -1.510 2.796 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -9.263 -1.499 3.393 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -7.185 -0.443 2.977 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -7.539 0.594 3.747 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -5.936 -0.455 2.356 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -5.092 0.571 2.529 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -5.566 -1.534 1.554 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -4.364 -1.541 0.962 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 -6.145 -6.902 0.298 0.00 0.00 +0.033 C BRANCH 35 36 ATOM 36 C LIG 1 -5.832 -8.105 -0.613 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -6.916 -9.182 -0.551 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.664 -7.627 -2.058 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2226 REMARK Name = DCSD002475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N LYS A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 5 H LYS A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LYS A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 6 7 ATOM 7 C LYS A 1 -5.124 -9.512 0.993 0.00 0.00 +0.384 C ATOM 8 OXT LYS A 1 -4.705 -9.532 2.183 0.00 0.00 -0.244 OA ATOM 9 O LYS A 1 -6.188 -10.001 0.511 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB LYS A 1 -5.012 -8.180 -1.196 0.00 0.00 +0.034 C BRANCH 10 11 ATOM 11 CG LYS A 1 -5.980 -7.087 -0.726 0.00 0.00 +0.004 C BRANCH 11 12 ATOM 12 CD LYS A 1 -6.704 -6.441 -1.913 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 CE LYS A 1 -7.718 -5.389 -1.477 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 NZ LYS A 1 -8.414 -4.799 -2.587 0.00 0.00 -0.131 NA ATOM 15 HZ1 LYS A 1 -9.335 -4.416 -2.443 0.00 0.00 +0.000 HD ATOM 16 HZ2 LYS A 1 -7.906 -4.592 -3.433 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 19 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 20 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 22 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 23 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 24 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 25 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 26 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 28 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 2227 REMARK Name = DCSD002476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.635 -5.628 0.804 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.497 -4.470 0.424 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 -3.797 -7.299 1.139 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -1.615 -6.399 1.306 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -0.339 -5.788 1.374 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C UNK A 0 0.908 -6.940 6.218 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 2.002 -6.597 5.418 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 1.831 -6.571 4.044 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 0.577 -6.882 3.470 0.00 0.00 -0.015 A ATOM 12 C UNK A 0 0.651 -6.792 1.952 0.00 0.00 +0.088 C ATOM 13 C UNK A 0 2.100 -6.375 1.742 0.00 0.00 -0.015 A ATOM 14 C UNK A 0 2.762 -6.140 0.548 0.00 0.00 -0.004 A ATOM 15 C UNK A 0 4.108 -5.775 0.602 0.00 0.00 -0.000 A ATOM 16 C UNK A 0 4.771 -5.655 1.835 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 4.101 -5.899 3.037 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 -0.508 -7.228 4.258 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 2.765 -6.260 2.984 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -0.335 -7.254 5.643 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -5.220 -4.941 -1.893 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -5.238 -7.202 -1.577 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.148 -6.191 2.608 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.370 -6.761 3.337 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.275 -6.599 4.851 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 N UNK A 1 -6.116 -7.246 5.403 0.00 0.00 -0.169 N ATOM 29 H UNK A 1 -5.256 -6.706 5.476 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -6.098 -8.559 5.840 0.00 0.00 +0.421 C ATOM 31 O UNK A 1 -7.052 -9.330 5.816 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 1 -4.855 -8.877 6.309 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C UNK A 1 -4.695 -10.214 6.797 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 C UNK A 1 -3.283 -10.396 7.270 0.00 0.00 +0.032 A ATOM 35 C UNK A 1 -2.223 -10.541 6.375 0.00 0.00 +0.057 A ATOM 36 CL UNK A 1 -2.482 -10.520 4.668 0.00 0.00 -0.083 Cl ATOM 37 C UNK A 1 -0.923 -10.707 6.853 0.00 0.00 +0.011 A ATOM 38 C UNK A 1 -0.683 -10.728 8.227 0.00 0.00 +0.001 A ATOM 39 C UNK A 1 -1.742 -10.584 9.122 0.00 0.00 -0.000 A ATOM 40 C UNK A 1 -3.042 -10.418 8.644 0.00 0.00 +0.000 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 2228 REMARK Name = DCSD002477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.096 -5.802 1.840 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.419 -4.817 2.497 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.437 -7.164 0.330 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.947 -6.524 2.053 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.108 -6.077 3.103 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 1.741 -5.069 -1.045 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 1.681 -6.427 -0.716 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 1.210 -6.779 0.538 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.797 -5.787 1.457 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.334 -6.428 2.757 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.521 -7.907 2.452 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.266 -8.993 3.274 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.528 -10.271 2.776 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 1.039 -10.447 1.480 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 1.300 -9.348 0.656 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.860 -4.441 1.137 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 1.040 -8.080 1.149 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 1.335 -4.086 -0.128 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -4.100 -6.079 -1.839 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.374 -6.034 -1.634 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.356 -7.940 0.902 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.504 -8.523 1.734 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.677 -10.023 1.520 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 N UNK A 1 -6.511 -10.773 1.900 0.00 0.00 -0.169 N ATOM 29 H UNK A 1 -6.447 -11.104 2.862 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -5.470 -11.072 1.040 0.00 0.00 +0.421 C ATOM 31 O UNK A 1 -5.405 -10.744 -0.141 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 1 -4.514 -11.793 1.698 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C UNK A 1 -3.373 -12.173 0.920 0.00 0.00 +0.138 C ATOM 34 C UNK A 1 -3.844 -13.047 -0.241 0.00 0.00 +0.044 C ATOM 35 C UNK A 1 -2.433 -12.955 1.835 0.00 0.00 +0.044 C ATOM 36 C UNK A 1 -2.691 -10.905 0.406 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 2229 REMARK Name = DCSD002478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.097 -6.948 0.159 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -5.629 -8.103 -0.043 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -7.304 -6.577 0.239 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -5.566 -4.683 1.239 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -5.839 -5.160 2.671 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -6.272 -3.995 3.568 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -6.609 -4.444 4.986 0.00 0.00 +0.115 C BRANCH 27 28 ATOM 28 N UNK A 1 -5.490 -5.048 5.655 0.00 0.00 -0.198 N ATOM 29 H UNK A 1 -5.360 -6.055 5.566 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -4.575 -4.333 6.416 0.00 0.00 +0.337 C ATOM 31 O UNK A 1 -4.598 -3.121 6.615 0.00 0.00 -0.264 OA BRANCH 30 32 ATOM 32 C UNK A 1 -3.506 -5.212 6.996 0.00 0.00 +0.471 C ATOM 33 F UNK A 1 -2.267 -4.851 6.578 0.00 0.00 -0.162 F ATOM 34 F UNK A 1 -3.491 -5.169 8.352 0.00 0.00 -0.162 F ATOM 35 F UNK A 1 -3.675 -6.513 6.644 0.00 0.00 -0.162 F ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 2230 REMARK Name = DCSD002479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 3 H UNK A 1 -3.437 -7.164 0.330 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.096 -5.802 1.840 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -3.419 -4.817 2.497 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -1.947 -6.524 2.053 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -1.108 -6.077 3.103 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -0.373 -7.279 3.684 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -1.319 -8.387 4.127 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -1.025 -9.588 3.442 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 0.079 -9.351 2.536 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 0.723 -10.206 1.657 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 1.779 -9.700 0.893 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 2.179 -8.358 1.014 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 1.530 -7.497 1.900 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -1.756 -10.738 3.691 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -2.784 -10.680 4.636 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -3.069 -9.486 5.319 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.333 -8.326 5.068 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.480 -8.001 2.651 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -4.100 -6.079 -1.839 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.374 -6.034 -1.634 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.356 -7.940 0.902 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.504 -8.523 1.734 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.677 -10.023 1.520 0.00 0.00 +0.119 C BRANCH 27 30 ATOM 28 C UNK A 1 -6.411 -12.149 1.805 0.00 0.00 +0.421 C ATOM 29 O UNK A 1 -7.289 -12.899 1.391 0.00 0.00 -0.225 OA ATOM 30 N UNK A 1 -6.511 -10.773 1.900 0.00 0.00 -0.169 N ATOM 31 H UNK A 1 -5.709 -10.259 2.262 0.00 0.00 +0.000 HD BRANCH 28 32 ATOM 32 O UNK A 1 -5.183 -12.559 2.241 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C UNK A 1 -4.944 -13.970 2.197 0.00 0.00 +0.237 C BRANCH 33 37 ATOM 34 C UNK A 1 -0.989 -14.766 3.657 0.00 0.00 +0.000 A ATOM 35 C UNK A 1 -2.068 -14.746 4.540 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -3.354 -14.488 4.066 0.00 0.00 -0.001 A ATOM 37 C UNK A 1 -3.561 -14.249 2.707 0.00 0.00 +0.021 A ATOM 38 C UNK A 1 -2.482 -14.269 1.823 0.00 0.00 -0.001 A ATOM 39 C UNK A 1 -1.196 -14.528 2.298 0.00 0.00 -0.000 A ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 2231 REMARK Name = DCSD002480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 -6.169 -5.893 1.379 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -7.286 -5.413 1.215 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.734 -6.574 2.510 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.711 -6.671 3.503 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -6.817 -5.678 4.477 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -5.984 -4.629 4.465 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -7.794 -5.775 5.468 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -7.896 -4.821 6.403 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -8.665 -6.864 5.485 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -9.603 -6.957 6.436 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -8.559 -7.857 4.511 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -9.395 -8.903 4.527 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -7.582 -7.761 3.520 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -7.487 -8.717 2.586 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 -5.507 -6.475 -0.989 0.00 0.00 +0.045 C BRANCH 35 36 ATOM 36 C LIG 1 -5.893 -7.948 -0.828 0.00 0.00 +0.060 C BRANCH 36 37 ATOM 37 S LIG 1 -6.396 -8.654 -2.425 0.00 0.00 -0.139 S ATOM 38 C LIG 1 -4.751 -8.902 -3.131 0.00 0.00 +0.069 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 2232 REMARK Name = DCSD002481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.708 -7.455 1.605 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -4.644 -8.126 2.027 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -2.959 -5.874 0.513 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -2.389 -7.716 1.884 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.129 -8.836 2.711 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 1.388 -5.470 4.335 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.683 -6.041 3.094 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.981 -7.172 2.707 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.010 -7.726 3.549 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -0.623 -8.961 2.904 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.134 -9.024 1.585 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.007 -9.954 0.565 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.825 -9.814 -0.558 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.752 -8.762 -0.646 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.881 -7.830 0.388 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.301 -7.166 4.782 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.069 -7.968 1.502 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.406 -6.027 5.171 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -4.989 -4.277 0.227 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -4.131 -3.751 0.995 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.767 -3.722 -0.598 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.497 -6.479 -0.990 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -4.496 -6.227 -2.126 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 -4.887 -6.939 -3.418 0.00 0.00 +0.119 C BRANCH 26 27 ATOM 27 N LIG 1 -4.990 -8.362 -3.250 0.00 0.00 -0.169 N ATOM 28 H LIG 1 -5.893 -8.748 -2.979 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -3.937 -9.240 -3.434 0.00 0.00 +0.421 C ATOM 30 O LIG 1 -2.797 -8.926 -3.759 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.352 -10.521 -3.200 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.356 -11.538 -3.356 0.00 0.00 +0.138 C ATOM 33 C LIG 1 -2.852 -11.509 -4.798 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -4.016 -12.880 -3.045 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -2.218 -11.258 -2.375 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 2233 REMARK Name = DCSD002482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.178 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.340 C ATOM 9 O LIG 1 -0.389 0.842 -1.323 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 0.914 -0.695 -0.130 0.00 0.00 -0.418 OA BRANCH 10 11 ATOM 11 C LIG 1 1.578 0.388 0.451 0.00 0.00 +0.208 A ATOM 12 C LIG 1 2.717 0.916 -0.159 0.00 0.00 +0.206 A ATOM 13 F LIG 1 3.178 0.388 -1.301 0.00 0.00 -0.198 F ATOM 14 C LIG 1 3.379 1.999 0.420 0.00 0.00 +0.200 A ATOM 15 F LIG 1 4.472 2.506 -0.166 0.00 0.00 -0.199 F ATOM 16 C LIG 1 2.903 2.554 1.608 0.00 0.00 +0.199 A ATOM 17 F LIG 1 3.538 3.594 2.163 0.00 0.00 -0.199 F ATOM 18 C LIG 1 1.764 2.026 2.217 0.00 0.00 +0.200 A ATOM 19 F LIG 1 1.308 2.558 3.358 0.00 0.00 -0.199 F ATOM 20 C LIG 1 1.102 0.943 1.639 0.00 0.00 +0.206 A ATOM 21 F LIG 1 0.008 0.442 2.228 0.00 0.00 -0.198 F ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 22 ATOM 22 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.434 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 23 28 ATOM 24 C LIG 1 -7.473 -3.525 -4.474 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.314 -2.163 -4.746 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -7.071 -1.305 -3.686 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -6.985 -1.800 -2.365 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -6.723 -0.663 -1.388 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -6.656 0.534 -2.325 0.00 0.00 -0.015 A ATOM 30 C LIG 1 -6.442 1.865 -2.004 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -6.434 2.799 -3.042 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -6.641 2.398 -4.372 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.861 1.054 -4.691 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -7.148 -3.149 -2.091 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -6.870 0.127 -3.661 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -7.392 -4.013 -3.159 0.00 0.00 -0.000 A ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 2234 REMARK Name = DCSD002483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.831 -3.773 -4.796 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -6.854 -2.830 -4.665 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.024 -2.211 -3.437 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -6.180 -2.527 -2.349 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -6.576 -1.724 -1.118 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -7.741 -0.902 -1.653 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -8.520 0.024 -0.978 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -9.551 0.651 -1.679 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.791 0.348 -3.030 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -9.005 -0.591 -3.705 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.168 -3.466 -2.473 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.982 -1.214 -3.010 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.997 -4.089 -3.710 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -5.040 0.051 -1.622 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.018 0.907 -1.304 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -3.455 0.923 -0.212 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.700 1.749 -2.360 0.00 0.00 -0.237 N ATOM 19 C LIG 1 -2.547 2.638 -2.352 0.00 0.00 +0.182 C ATOM 20 C LIG 1 -2.330 2.995 -3.818 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -3.731 2.899 -4.420 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -4.360 1.741 -3.661 0.00 0.00 +0.097 C BRANCH 19 23 ATOM 23 C LIG 1 -2.920 3.837 -1.535 0.00 0.00 +0.383 C ATOM 24 O LIG 1 -2.205 4.023 -0.510 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.897 4.505 -1.973 0.00 0.00 -0.244 OA ENDBRANCH 19 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2235 REMARK Name = DCSD002484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 2 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.230 C BRANCH 5 6 ATOM 6 C UNK A 1 -6.155 -5.877 1.418 0.00 0.00 +0.387 C ATOM 7 O UNK A 1 -7.352 -5.897 1.020 0.00 0.00 -0.244 OA ATOM 8 O UNK A 1 -5.709 -5.888 2.603 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C UNK A 1 -5.442 -6.441 -1.015 0.00 0.00 +0.176 C BRANCH 9 10 ATOM 10 O UNK A 1 -5.717 -7.830 -0.875 0.00 0.00 -0.347 OA BRANCH 10 11 ATOM 11 C UNK A 1 -5.996 -8.434 -2.130 0.00 0.00 +0.169 C BRANCH 11 15 ATOM 12 C UNK A 1 -6.799 -12.605 -1.529 0.00 0.00 +0.000 A ATOM 13 C UNK A 1 -7.843 -11.680 -1.485 0.00 0.00 -0.000 A ATOM 14 C UNK A 1 -7.581 -10.324 -1.680 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -6.276 -9.893 -1.920 0.00 0.00 +0.007 A ATOM 16 C UNK A 1 -5.233 -10.818 -1.964 0.00 0.00 -0.002 A ATOM 17 C UNK A 1 -5.495 -12.174 -1.769 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 18 ATOM 18 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 19 20 ATOM 20 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 21 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 22 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 23 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 30 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 32 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 9 ENDMDL MODEL 2236 REMARK Name = DCSD002485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.231 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -3.882 -6.397 0.897 0.00 0.00 -0.156 N ATOM 3 H UNK A 1 -3.007 -6.293 0.394 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.868 -7.090 2.090 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -4.839 -7.299 2.809 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -2.596 -7.526 2.372 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.432 -8.257 3.574 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -1.286 -9.244 3.391 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -1.478 -10.148 2.182 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -0.397 -10.005 1.282 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 0.528 -9.029 1.817 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 1.725 -8.549 1.310 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 2.425 -7.595 2.053 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 1.930 -7.133 3.284 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 0.724 -7.617 3.796 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -0.354 -10.740 0.109 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -1.401 -11.627 -0.157 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.471 -11.771 0.742 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.515 -11.030 1.924 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.031 -8.559 3.053 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -5.063 -5.908 -1.212 0.00 0.00 +0.387 C ATOM 22 O UNK A 1 -5.760 -5.058 -1.831 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -4.360 -6.853 -1.678 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.301 -4.416 0.900 0.00 0.00 +0.176 C BRANCH 24 25 ATOM 25 O UNK A 1 -4.276 -3.515 0.497 0.00 0.00 -0.344 OA BRANCH 25 26 ATOM 26 C UNK A 1 -4.209 -2.386 1.355 0.00 0.00 +0.149 C BRANCH 26 30 ATOM 27 C UNK A 1 -1.042 0.210 -0.045 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -1.301 -0.993 -0.703 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -2.321 -1.830 -0.251 0.00 0.00 -0.001 A ATOM 30 C UNK A 1 -3.084 -1.463 0.858 0.00 0.00 +0.010 A ATOM 31 C UNK A 1 -2.826 -0.261 1.515 0.00 0.00 -0.001 A ATOM 32 C UNK A 1 -1.805 0.576 1.064 0.00 0.00 -0.000 A ENDBRANCH 26 30 BRANCH 26 33 ATOM 33 C UNK A 1 -3.756 -2.752 2.773 0.00 0.00 +0.010 A ATOM 34 C UNK A 1 -2.958 -3.876 2.981 0.00 0.00 -0.001 A ATOM 35 C UNK A 1 -2.546 -4.210 4.272 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -2.933 -3.419 5.354 0.00 0.00 +0.000 A ATOM 37 C UNK A 1 -3.731 -2.294 5.145 0.00 0.00 -0.000 A ATOM 38 C UNK A 1 -4.143 -1.960 3.855 0.00 0.00 -0.001 A ENDBRANCH 26 33 BRANCH 26 39 ATOM 39 C UNK A 1 -5.642 -1.838 1.383 0.00 0.00 +0.010 A ATOM 40 C UNK A 1 -6.549 -2.307 2.334 0.00 0.00 -0.001 A ATOM 41 C UNK A 1 -7.852 -1.810 2.359 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -8.248 -0.844 1.434 0.00 0.00 +0.000 A ATOM 43 C UNK A 1 -7.342 -0.376 0.483 0.00 0.00 -0.000 A ATOM 44 C UNK A 1 -6.039 -0.873 0.457 0.00 0.00 -0.001 A ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2237 REMARK Name = DCSD002486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.228 C BRANCH 5 6 ATOM 6 C LIG 1 -6.136 -5.878 1.440 0.00 0.00 +0.387 C ATOM 7 OXT LIG 1 -6.528 -4.750 1.859 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.505 -7.030 1.800 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.485 -6.449 -1.010 0.00 0.00 +0.147 C ATOM 10 C LIG 1 -6.709 -5.778 -1.628 0.00 0.00 +0.035 C BRANCH 9 11 ATOM 11 O LIG 1 -4.401 -6.368 -1.935 0.00 0.00 -0.349 OA BRANCH 11 12 ATOM 12 C LIG 1 -4.505 -7.364 -2.940 0.00 0.00 +0.169 C BRANCH 12 16 ATOM 13 C LIG 1 -0.653 -7.942 -4.739 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.025 -8.700 -3.629 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.277 -8.512 -3.044 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -3.158 -7.566 -3.570 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.786 -6.809 -4.680 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -1.534 -6.997 -5.265 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 19 ATOM 19 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 20 21 ATOM 21 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 31 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 32 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 33 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 9 ENDMDL MODEL 2238 REMARK Name = DCSD002487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -3.818 -6.907 1.640 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.608 -6.131 0.162 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -2.442 -5.476 -0.862 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.595 -6.761 0.843 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.293 -6.627 0.302 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C LIG 1 0.716 -6.686 1.442 0.00 0.00 +0.088 C ATOM 9 C LIG 1 0.431 -5.663 2.532 0.00 0.00 -0.015 A ATOM 10 C LIG 1 0.239 -6.308 3.775 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.370 -7.737 3.584 0.00 0.00 -0.004 A ATOM 12 C LIG 1 0.267 -8.780 4.490 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.446 -10.085 4.021 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.724 -10.334 2.667 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.828 -9.283 1.754 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -0.027 -5.572 4.918 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.097 -4.180 4.809 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.100 -3.542 3.573 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.369 -4.284 2.421 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.645 -7.991 2.222 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -5.875 -7.070 -0.031 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.156 -7.226 -1.252 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.166 -7.804 0.958 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -5.663 -4.906 1.407 0.00 0.00 +0.060 C BRANCH 24 28 ATOM 25 C LIG 1 -3.810 -1.037 1.540 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -4.923 -1.250 0.726 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -5.525 -2.508 0.683 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -5.014 -3.552 1.453 0.00 0.00 -0.020 A ATOM 29 C LIG 1 -3.901 -3.339 2.267 0.00 0.00 -0.001 A ATOM 30 C LIG 1 -3.299 -2.082 2.310 0.00 0.00 +0.037 A BRANCH 25 31 ATOM 31 O LIG 1 -3.223 0.190 1.583 0.00 0.00 -0.471 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.090 0.338 2.437 0.00 0.00 +0.232 C BRANCH 32 36 ATOM 33 C LIG 1 -0.717 4.398 2.249 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.669 4.027 3.198 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -2.115 2.707 3.259 0.00 0.00 -0.001 A ATOM 36 C LIG 1 -1.609 1.758 2.371 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -0.656 2.129 1.422 0.00 0.00 -0.001 A ATOM 38 C LIG 1 -0.210 3.450 1.361 0.00 0.00 -0.000 A ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10 ENDMDL MODEL 2239 REMARK Name = DCSD002488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -4.023 -10.175 0.594 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C LIG 1 -5.698 -8.424 -0.010 0.00 0.00 +0.342 C ATOM 8 O LIG 1 -6.568 -9.086 -0.568 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -5.904 -7.253 0.709 0.00 0.00 -0.418 OA BRANCH 9 10 ATOM 10 C LIG 1 -7.246 -6.866 0.760 0.00 0.00 +0.208 A ATOM 11 C LIG 1 -7.769 -6.029 -0.226 0.00 0.00 +0.206 A ATOM 12 F LIG 1 -6.989 -5.592 -1.224 0.00 0.00 -0.198 F ATOM 13 C LIG 1 -9.108 -5.644 -0.175 0.00 0.00 +0.200 A ATOM 14 F LIG 1 -9.610 -4.841 -1.122 0.00 0.00 -0.199 F ATOM 15 C LIG 1 -9.925 -6.097 0.861 0.00 0.00 +0.199 A ATOM 16 F LIG 1 -11.212 -5.728 0.909 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -9.403 -6.934 1.846 0.00 0.00 +0.200 A ATOM 18 F LIG 1 -10.187 -7.368 2.841 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -8.063 -7.319 1.796 0.00 0.00 +0.206 A ATOM 20 F LIG 1 -7.567 -8.125 2.745 0.00 0.00 -0.198 F ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 22 27 ATOM 23 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 27 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 35 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7 ENDMDL MODEL 2240 REMARK Name = DCSD002489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -2.585 -5.815 0.459 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -2.397 -4.845 -0.267 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -3.836 -7.153 1.408 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -1.579 -6.534 1.057 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.255 -6.100 0.798 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 0.275 -11.205 0.817 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.108 -10.649 2.089 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.265 -9.280 2.234 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.584 -8.471 1.120 0.00 0.00 -0.015 A ATOM 12 C LIG 1 0.710 -7.014 1.542 0.00 0.00 +0.088 C ATOM 13 C LIG 1 0.408 -7.100 3.031 0.00 0.00 -0.015 A ATOM 14 C LIG 1 0.378 -6.075 3.963 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.084 -6.399 5.289 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.170 -7.728 5.665 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.134 -8.760 4.722 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.756 -9.018 -0.141 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.157 -8.439 3.407 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.597 -10.398 -0.286 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -5.817 -5.324 1.552 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -5.787 -5.859 2.654 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.573 -4.209 1.194 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.302 -3.681 2.262 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -8.595 -4.137 2.517 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -9.143 -5.082 1.740 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -9.323 -3.611 3.584 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -10.565 -4.050 3.829 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -8.758 -2.629 4.396 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -9.457 -2.124 5.421 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -7.465 -2.172 4.142 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -6.922 -1.228 4.921 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -6.737 -2.698 3.075 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -5.494 -2.257 2.836 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 C LIG 1 -5.907 -6.852 -0.420 0.00 0.00 +0.061 C BRANCH 35 36 ATOM 36 C LIG 1 -5.206 -7.402 -1.619 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -4.383 -8.570 -1.700 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -3.961 -8.636 -3.091 0.00 0.00 +0.081 C ATOM 39 N LIG 1 -4.424 -7.686 -3.791 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 -3.166 -9.624 -3.526 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -2.732 -10.634 -2.566 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.123 -10.572 -1.276 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.989 -9.493 -0.811 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -5.182 -6.938 -2.884 0.00 0.00 +0.095 C ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9 ENDMDL MODEL 2241 REMARK Name = DCSD002490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -6.173 -6.889 0.237 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -6.598 -7.420 1.611 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -5.743 -8.052 -0.662 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.533 -4.626 1.169 0.00 0.00 +0.342 C ATOM 25 O LIG 1 -6.523 -3.956 0.890 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.700 -4.427 2.264 0.00 0.00 -0.418 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.089 -3.350 3.063 0.00 0.00 +0.208 A ATOM 28 C LIG 1 -4.594 -2.072 2.801 0.00 0.00 +0.206 A ATOM 29 F LIG 1 -3.744 -1.873 1.784 0.00 0.00 -0.198 F ATOM 30 C LIG 1 -4.984 -0.996 3.598 0.00 0.00 +0.200 A ATOM 31 F LIG 1 -4.509 0.231 3.346 0.00 0.00 -0.199 F ATOM 32 C LIG 1 -5.869 -1.197 4.657 0.00 0.00 +0.199 A ATOM 33 F LIG 1 -6.244 -0.163 5.422 0.00 0.00 -0.199 F ATOM 34 C LIG 1 -6.364 -2.474 4.919 0.00 0.00 +0.200 A ATOM 35 F LIG 1 -7.214 -2.668 5.936 0.00 0.00 -0.199 F ATOM 36 C LIG 1 -5.974 -3.551 4.122 0.00 0.00 +0.206 A ATOM 37 F LIG 1 -6.455 -4.775 4.378 0.00 0.00 -0.198 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2242 REMARK Name = DCSD002491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.199 C BRANCH 20 21 ATOM 21 C LIG 1 -6.218 -5.993 1.344 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.881 -5.349 2.693 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -6.606 -7.462 1.546 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.456 -6.397 -1.031 0.00 0.00 +0.360 C ATOM 25 O LIG 1 -6.432 -6.010 -1.667 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.595 -7.377 -1.430 0.00 0.00 -0.335 OA BRANCH 26 27 ATOM 27 N LIG 1 -4.960 -7.910 -2.685 0.00 0.00 -0.062 N ATOM 28 C LIG 1 -5.743 -9.016 -2.788 0.00 0.00 +0.264 C ATOM 29 O LIG 1 -6.220 -9.698 -1.895 0.00 0.00 -0.272 OA ATOM 30 C LIG 1 -5.945 -9.260 -4.259 0.00 0.00 +0.098 C ATOM 31 C LIG 1 -5.114 -8.183 -4.959 0.00 0.00 +0.098 C ATOM 32 C LIG 1 -4.487 -7.387 -3.846 0.00 0.00 +0.264 C ATOM 33 O LIG 1 -3.717 -6.453 -4.003 0.00 0.00 -0.272 OA ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2243 REMARK Name = DCSD002493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.551 -0.503 -3.299 0.00 0.00 -0.088 N ATOM 2 H UNK A 1 0.174 0.367 -3.699 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK A 1 0.790 -1.567 -4.200 0.00 0.00 +0.520 C ATOM 4 N UNK A 1 1.305 -2.774 -3.726 0.00 0.00 +0.134 N ATOM 5 H UNK A 1 1.490 -3.561 -4.343 0.00 0.00 +0.000 HD ATOM 6 H UNK A 1 1.512 -2.901 -2.738 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK A 1 0.526 -1.460 -5.572 0.00 0.00 +0.071 N ATOM 8 H UNK A 1 0.717 -2.257 -6.176 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S UNK A 1 -0.124 -0.067 -6.320 0.00 0.00 +0.156 S ATOM 10 O UNK A 1 -0.137 -0.358 -7.739 0.00 0.00 -0.132 OA ATOM 11 O UNK A 1 -1.341 0.232 -5.591 0.00 0.00 -0.132 OA BRANCH 9 12 ATOM 12 C UNK A 1 0.977 1.276 -6.039 0.00 0.00 +0.136 A ATOM 13 C UNK A 1 2.345 1.042 -5.901 0.00 0.00 -0.003 A ATOM 14 C UNK A 1 2.890 -0.349 -5.987 0.00 0.00 -0.099 C ATOM 15 C UNK A 1 3.216 2.109 -5.680 0.00 0.00 +0.009 A ATOM 16 C UNK A 1 4.684 1.868 -5.531 0.00 0.00 +0.034 C ATOM 17 C UNK A 1 2.719 3.409 -5.597 0.00 0.00 +0.134 A ATOM 18 C UNK A 1 1.350 3.643 -5.735 0.00 0.00 +0.053 A ATOM 19 C UNK A 1 0.479 2.576 -5.957 0.00 0.00 +0.001 A ATOM 20 C UNK A 1 -0.979 2.866 -6.101 0.00 0.00 +0.145 C BRANCH 17 21 ATOM 21 O UNK A 1 3.554 4.464 -5.382 0.00 0.00 -0.472 OA ATOM 22 C UNK A 1 2.959 5.758 -5.312 0.00 0.00 +0.253 C ENDBRANCH 17 21 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C UNK A 1 0.816 -0.594 -1.890 0.00 0.00 +0.220 C BRANCH 23 24 ATOM 24 C UNK A 1 0.540 0.718 -1.161 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C UNK A 1 1.380 1.881 -1.706 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C UNK A 1 1.060 3.211 -1.012 0.00 0.00 +0.201 C BRANCH 26 29 ATOM 27 C UNK A 0 3.142 4.578 -0.994 0.00 0.00 +0.422 C ATOM 28 O UNK A 0 3.688 4.002 -0.059 0.00 0.00 -0.225 OA ATOM 29 N UNK A 1 1.901 4.275 -1.513 0.00 0.00 -0.159 N ATOM 30 H UNK A 1 1.559 4.830 -2.291 0.00 0.00 +0.000 HD BRANCH 27 31 ATOM 31 O UNK A 0 3.683 5.629 -1.681 0.00 0.00 -0.428 OA BRANCH 31 32 ATOM 32 C UNK A 0 4.979 6.056 -1.248 0.00 0.00 +0.237 C BRANCH 32 36 ATOM 33 C UNK A 0 6.252 9.352 -3.682 0.00 0.00 +0.000 A ATOM 34 C UNK A 0 5.532 9.587 -2.510 0.00 0.00 -0.000 A ATOM 35 C UNK A 0 5.119 8.515 -1.719 0.00 0.00 -0.001 A ATOM 36 C UNK A 0 5.425 7.208 -2.099 0.00 0.00 +0.021 A ATOM 37 C UNK A 0 6.145 6.973 -3.271 0.00 0.00 -0.001 A ATOM 38 C UNK A 0 6.558 8.045 -4.062 0.00 0.00 -0.000 A ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 39 ATOM 39 C UNK A 1 -0.421 3.615 -1.125 0.00 0.00 +0.384 C ATOM 40 O UNK A 1 -1.014 3.740 -0.014 0.00 0.00 -0.244 OA ATOM 41 O UNK A 1 -0.871 3.781 -2.292 0.00 0.00 -0.244 OA ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14 ENDMDL MODEL 2244 REMARK Name = DCSD002494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.602 0.751 -0.488 0.00 0.00 -0.107 N ATOM 2 C LIG 1 1.088 0.804 -1.858 0.00 0.00 +0.473 C ATOM 3 O LIG 1 -0.030 0.407 -2.168 0.00 0.00 -0.209 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.812 0.218 0.598 0.00 0.00 +0.464 C ATOM 5 N LIG 1 1.335 0.181 1.899 0.00 0.00 +0.125 N ATOM 6 H LIG 1 2.266 0.519 2.124 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 0.790 -0.191 2.672 0.00 0.00 +0.000 HD BRANCH 4 10 ATOM 8 C LIG 1 -1.408 -0.830 1.325 0.00 0.00 +0.505 C ATOM 9 O LIG 1 -1.163 -0.960 2.517 0.00 0.00 -0.206 OA ATOM 10 N LIG 1 -0.488 -0.270 0.370 0.00 0.00 +0.040 N ATOM 11 H LIG 1 -0.835 -0.227 -0.586 0.00 0.00 +0.000 HD BRANCH 8 12 ATOM 12 O LIG 1 -2.571 -1.188 0.709 0.00 0.00 -0.416 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.570 -1.760 1.558 0.00 0.00 +0.238 C BRANCH 13 17 ATOM 14 C LIG 1 -7.025 -2.722 -0.798 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.012 -3.666 -0.626 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -4.889 -3.353 0.140 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -4.779 -2.097 0.734 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -5.791 -1.153 0.563 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -6.914 -1.466 -0.203 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 4 10 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 2.972 1.270 -0.272 0.00 0.00 +0.179 C BRANCH 20 21 ATOM 21 C LIG 1 4.036 0.189 -0.435 0.00 0.00 +0.043 C BRANCH 21 22 ATOM 22 C LIG 1 5.456 0.718 -0.185 0.00 0.00 +0.037 C BRANCH 22 23 ATOM 23 CA LIG 1 6.519 -0.382 -0.292 0.00 0.00 +0.201 C BRANCH 23 24 ATOM 24 N LIG 1 6.811 -0.691 -1.674 0.00 0.00 -0.159 N ATOM 25 H LIG 1 7.194 0.045 -2.258 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 6.597 -1.929 -2.242 0.00 0.00 +0.422 C ATOM 27 O LIG 1 6.141 -2.912 -1.668 0.00 0.00 -0.225 OA BRANCH 26 28 ATOM 28 O LIG 1 6.970 -1.901 -3.557 0.00 0.00 -0.428 OA BRANCH 28 29 ATOM 29 C LIG 1 6.802 -3.126 -4.279 0.00 0.00 +0.237 C BRANCH 29 30 ATOM 30 C LIG 1 7.256 -2.926 -5.695 0.00 0.00 +0.021 A ATOM 31 C LIG 1 8.585 -3.169 -6.042 0.00 0.00 -0.001 A ATOM 32 C LIG 1 9.007 -2.983 -7.358 0.00 0.00 -0.000 A ATOM 33 C LIG 1 8.101 -2.553 -8.327 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.772 -2.310 -7.981 0.00 0.00 -0.000 A ATOM 35 C LIG 1 6.349 -2.497 -6.664 0.00 0.00 -0.001 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 7.822 -0.043 0.456 0.00 0.00 +0.384 C ATOM 37 OXT LIG 1 8.126 -0.863 1.372 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 8.436 0.992 0.077 0.00 0.00 -0.244 OA ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 2 39 ATOM 39 O LIG 1 1.976 1.339 -2.746 0.00 0.00 -0.418 OA BRANCH 39 40 ATOM 40 C LIG 1 1.535 1.420 -4.106 0.00 0.00 +0.238 C BRANCH 40 41 ATOM 41 C LIG 1 2.626 2.027 -4.939 0.00 0.00 +0.021 A ATOM 42 C LIG 1 3.583 1.208 -5.537 0.00 0.00 -0.001 A ATOM 43 C LIG 1 4.597 1.772 -6.311 0.00 0.00 -0.000 A ATOM 44 C LIG 1 4.655 3.154 -6.487 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.697 3.973 -5.888 0.00 0.00 -0.000 A ATOM 46 C LIG 1 2.683 3.410 -5.114 0.00 0.00 -0.001 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 17 ENDMDL MODEL 2245 REMARK Name = DCSD002495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.537 1.272 -4.009 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -0.065 0.204 -4.047 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.158 N ATOM 4 H LIG 1 2.263 2.372 -3.736 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -0.036 2.493 -4.232 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.437 2.481 -4.527 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -2.772 6.510 -5.146 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.307 5.756 -6.223 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -1.873 4.446 -6.022 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.904 3.890 -4.743 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.370 4.644 -3.666 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.804 5.954 -3.868 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.208 C BRANCH 13 14 ATOM 14 C LIG 1 3.847 0.704 -2.439 0.00 0.00 +0.338 C ATOM 15 O LIG 1 3.979 1.840 -1.998 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 4.625 -0.364 -2.104 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 5.669 -0.101 -1.160 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 3.386 -0.230 -4.739 0.00 0.00 +0.147 C BRANCH 18 19 ATOM 19 C LIG 1 4.303 0.665 -5.586 0.00 0.00 +0.367 C ATOM 20 O LIG 1 4.453 1.855 -5.197 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 4.804 0.083 -6.592 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2246 REMARK Name = DCSD002496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.190 -0.390 -1.003 0.00 0.00 +0.212 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 2.442 -0.827 -0.034 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 2.112 -0.746 1.145 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 1.602 -0.673 -1.117 0.00 0.00 -0.158 N ATOM 5 H UNK A 1 1.999 -0.765 -2.047 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 3.711 -1.087 -0.469 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.696 -1.270 0.554 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 8.493 -2.052 -1.283 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 8.112 -0.740 -0.999 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 6.878 -0.486 -0.402 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 6.024 -1.544 -0.088 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 6.405 -2.856 -0.372 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 7.640 -3.109 -0.969 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C UNK A 1 -0.312 0.568 -2.103 0.00 0.00 +0.385 C ATOM 15 O UNK A 1 0.567 1.306 -2.632 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 -1.544 0.484 -2.373 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C UNK A 1 -0.619 -1.677 -0.815 0.00 0.00 +0.102 C BRANCH 17 18 ATOM 18 S UNK A 1 -0.694 -2.716 -2.311 0.00 0.00 -0.031 S BRANCH 18 19 ATOM 19 C UNK A 1 0.854 -3.557 -2.181 0.00 0.00 +0.370 C ATOM 20 O UNK A 1 1.138 -4.265 -1.222 0.00 0.00 -0.237 OA BRANCH 19 21 ATOM 21 O UNK A 1 1.681 -3.332 -3.247 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C UNK A 1 2.954 -3.986 -3.199 0.00 0.00 +0.236 C BRANCH 22 23 ATOM 23 C UNK A 1 3.731 -3.636 -4.434 0.00 0.00 +0.021 A ATOM 24 C UNK A 1 4.563 -2.516 -4.440 0.00 0.00 -0.001 A ATOM 25 C UNK A 1 5.285 -2.191 -5.588 0.00 0.00 -0.000 A ATOM 26 C UNK A 1 5.176 -2.984 -6.730 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 4.344 -4.104 -6.724 0.00 0.00 -0.000 A ATOM 28 C UNK A 1 3.622 -4.430 -5.576 0.00 0.00 -0.001 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 11 ENDMDL MODEL 2247 REMARK Name = DCSD002497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.624 -2.026 -2.941 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.075 -1.171 -2.186 0.00 0.00 -0.225 OA ATOM 3 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.159 N ATOM 4 H GLU A 1 0.598 -3.641 -3.324 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -0.973 -2.163 -4.255 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.936 -1.224 -4.746 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -2.711 -2.049 -8.884 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -3.478 -2.664 -7.895 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -3.226 -2.396 -6.550 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -2.207 -1.512 -6.194 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.440 -0.896 -7.183 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.692 -1.165 -8.528 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.202 C BRANCH 13 14 ATOM 14 C GLU A 1 2.345 -3.587 -1.399 0.00 0.00 +0.384 C ATOM 15 OXT GLU A 1 3.195 -2.743 -0.992 0.00 0.00 -0.244 OA ATOM 16 O GLU A 1 2.533 -4.738 -1.883 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLU A 1 0.025 -4.033 -0.398 0.00 0.00 +0.045 C BRANCH 17 18 ATOM 18 CG GLU A 1 0.491 -4.083 1.058 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 CD GLU A 1 0.563 -2.741 1.794 0.00 0.00 +0.365 C ATOM 20 OE2 GLU A 1 -0.347 -1.923 1.475 0.00 0.00 -0.246 OA ATOM 21 OE1 GLU A 1 1.498 -2.612 2.632 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2248 REMARK Name = DCSD002498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.947 0.907 -3.500 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.612 1.922 -4.181 0.00 0.00 +0.422 C ATOM 5 O LIG 1 4.411 2.850 -4.109 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.658 0.929 -5.119 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 4.729 1.015 -6.067 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 4.634 -0.142 -7.018 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.890 -0.020 -8.191 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.801 -1.095 -9.076 0.00 0.00 -0.000 A ATOM 11 C LIG 1 4.457 -2.291 -8.787 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.202 -2.413 -7.614 0.00 0.00 -0.000 A ATOM 13 C LIG 1 5.290 -1.338 -6.729 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.337 C ATOM 15 O LIG 1 1.375 2.363 0.022 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.455 0.502 -1.327 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 0.920 -0.290 -0.261 0.00 0.00 +0.235 C BRANCH 17 21 ATOM 18 C LIG 1 0.537 -4.350 -1.592 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.719 -3.923 -0.987 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.843 -2.603 -0.554 0.00 0.00 -0.001 A ATOM 21 C LIG 1 0.786 -1.710 -0.727 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -0.396 -2.137 -1.331 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -0.520 -3.458 -1.764 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 27 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 28 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2249 REMARK Name = DCSD002499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.621 2.137 -4.649 0.00 0.00 +0.422 C ATOM 2 O LIG 1 2.427 3.281 -5.048 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 4 H LIG 1 2.723 0.738 -3.133 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 2.954 1.082 -5.452 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 3.074 1.374 -6.849 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 4.122 -2.219 -8.945 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.780 -1.887 -8.758 0.00 0.00 -0.000 A ATOM 9 C LIG 1 2.440 -0.718 -8.077 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.441 0.118 -7.582 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.783 -0.215 -7.769 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.123 -1.384 -8.451 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C BRANCH 13 14 ATOM 14 C LIG 1 2.947 2.212 -0.959 0.00 0.00 +0.337 C ATOM 15 O LIG 1 3.660 1.216 -0.875 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 2.719 3.101 0.047 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 3.377 2.820 1.287 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 0.692 2.658 -2.011 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 C LIG 1 0.062 1.329 -1.589 0.00 0.00 +0.116 C BRANCH 19 20 ATOM 20 C LIG 1 -1.460 1.359 -1.411 0.00 0.00 +0.365 C ATOM 21 O LIG 1 -1.989 2.475 -1.687 0.00 0.00 -0.246 OA ATOM 22 O LIG 1 -2.007 0.293 -1.017 0.00 0.00 -0.246 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 2250 REMARK Name = DCSD002501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N HIS A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 4 H HIS A 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.491 -1.794 -1.958 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.632 -2.370 -2.895 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.395 -1.782 -3.160 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.620 -2.489 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.045 -1.552 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.632 -1.287 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA HIS A 1 0.190 -0.390 -1.003 0.00 0.00 +0.207 C BRANCH 13 14 ATOM 14 C HIS A 1 -0.412 -1.748 -0.620 0.00 0.00 +0.385 C ATOM 15 OXT HIS A 1 -1.184 -2.276 -1.468 0.00 0.00 -0.244 OA ATOM 16 O HIS A 1 -0.059 -2.177 0.517 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB HIS A 1 -0.007 0.751 -0.004 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 CG HIS A 1 -1.447 1.151 0.149 0.00 0.00 +0.082 A ATOM 19 ND1 HIS A 1 -2.242 0.550 1.093 0.00 0.00 -0.227 NA ATOM 20 CE1 HIS A 1 -3.417 1.124 0.956 0.00 0.00 +0.199 A ATOM 21 NE2 HIS A 1 -3.409 2.066 -0.035 0.00 0.00 -0.221 N ATOM 22 HE2 HIS A 1 -4.192 2.637 -0.324 0.00 0.00 +0.000 HD ATOM 23 CD2 HIS A 1 -2.149 2.094 -0.563 0.00 0.00 +0.115 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2251 REMARK Name = DCSD002502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.275 -5.663 0.856 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 1.028 -5.652 -0.113 0.00 0.00 -0.225 OA ATOM 3 N LEU A 1 0.258 -4.736 1.874 0.00 0.00 -0.165 N ATOM 4 H LEU A 1 -0.416 -4.858 2.621 0.00 0.00 +0.062 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -0.681 -6.612 1.085 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.780 -7.649 0.102 0.00 0.00 +0.818 C BRANCH 6 10 ATOM 7 C UNK A 0 -3.896 -10.367 1.243 0.00 0.00 +0.006 A ATOM 8 C UNK A 0 -4.192 -9.265 0.441 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -3.178 -8.381 0.070 0.00 0.00 +0.005 A ATOM 10 C UNK A 0 -1.870 -8.600 0.501 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.575 -9.703 1.302 0.00 0.00 +0.062 A ATOM 12 C UNK A 0 -2.588 -10.586 1.673 0.00 0.00 +0.062 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.278 C BRANCH 13 14 ATOM 14 C LEU A 1 2.457 -3.991 2.640 0.00 0.00 +0.070 C ATOM 15 OXT LEU A 1 3.500 -3.959 1.928 0.00 0.00 -0.547 OA ATOM 16 O LEU A 1 2.327 -4.290 3.861 0.00 0.00 -0.547 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB LEU A 1 0.444 -2.415 2.617 0.00 0.00 +0.096 C BRANCH 17 18 ATOM 18 CG LEU A 1 -0.911 -2.018 1.996 0.00 0.00 +0.003 C ATOM 19 CD2 LEU A 1 -1.588 -0.874 2.753 0.00 0.00 +0.000 C ATOM 20 CD1 LEU A 1 -0.710 -1.618 0.531 0.00 0.00 +0.006 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2252 REMARK Name = DCSD002503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA ATOM 3 N LYS A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 4 H LYS A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 3.358 -2.844 6.695 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 4.381 -2.093 6.117 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 4.100 -1.228 5.059 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 2.795 -1.116 4.579 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 1.772 -1.867 5.157 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 2.053 -2.731 6.215 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LYS A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LYS A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 15 OXT LYS A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 16 O LYS A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 CG LYS A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 18 19 ATOM 19 CD LYS A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 CE LYS A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 NZ LYS A 1 -2.856 -3.838 -2.688 0.00 0.00 -0.131 NA ATOM 22 HZ1 LYS A 1 -3.171 -4.681 -3.144 0.00 0.00 +0.000 HD ATOM 23 HZ2 LYS A 1 -3.527 -3.179 -2.324 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 10 ENDMDL MODEL 2253 REMARK Name = DCSD002504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA ATOM 3 N LYS A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 4 H LYS A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 3.358 -2.844 6.695 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 4.381 -2.093 6.117 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 4.100 -1.228 5.059 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 2.795 -1.116 4.579 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 1.772 -1.867 5.157 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 2.053 -2.731 6.215 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LYS A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LYS A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 15 OXT LYS A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 16 O LYS A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 CG LYS A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 18 19 ATOM 19 CD LYS A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 CE LYS A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 NZ LYS A 1 -2.856 -3.838 -2.688 0.00 0.00 -0.131 NA ATOM 22 HZ1 LYS A 1 -3.171 -4.681 -3.144 0.00 0.00 +0.000 HD ATOM 23 HZ2 LYS A 1 -3.527 -3.179 -2.324 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 10 ENDMDL MODEL 2254 REMARK Name = DCSD002505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 1.903 -1.641 -1.048 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 2.564 0.295 -1.314 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 2.357 1.500 -1.417 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -0.468 -1.610 -1.662 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -1.108 -1.391 -2.728 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -0.290 -2.700 -1.044 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -4.278 0.856 1.081 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -3.869 -0.477 1.118 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -2.527 -0.801 0.919 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -1.594 0.208 0.682 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -2.003 1.541 0.645 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -3.345 1.865 0.844 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 3.798 -0.289 -1.379 0.00 0.00 -0.428 OA BRANCH 16 17 ATOM 17 C UNK A 0 4.900 0.603 -1.582 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C UNK A 0 6.171 -0.193 -1.629 0.00 0.00 +0.021 A ATOM 19 C UNK A 0 6.641 -0.686 -2.846 0.00 0.00 -0.001 A ATOM 20 C UNK A 0 7.822 -1.426 -2.890 0.00 0.00 -0.000 A ATOM 21 C UNK A 0 8.534 -1.674 -1.717 0.00 0.00 +0.000 A ATOM 22 C UNK A 0 8.065 -1.181 -0.499 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 6.884 -0.441 -0.455 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 2255 REMARK Name = DCSD002506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.239 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.158 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.279 C ATOM 9 O LIG 1 -0.680 0.759 -0.903 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 1.246 -0.482 -0.684 0.00 0.00 -0.086 N ATOM 11 H LIG 1 1.814 0.261 -0.290 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.668 -1.392 -0.833 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 1 13 ATOM 13 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.429 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.237 C BRANCH 14 18 ATOM 15 C LIG 1 -9.069 -0.311 -2.811 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.620 -1.598 -2.514 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.440 -1.775 -1.792 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -6.709 -0.666 -1.367 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -7.158 0.621 -1.664 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -8.338 0.798 -2.386 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2256 REMARK Name = DCSD002507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.361 2.991 -1.450 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.598 4.061 -0.899 0.00 0.00 -0.225 OA ATOM 3 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 4 H THR A 1 -2.430 1.154 -1.517 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -3.877 2.610 -2.657 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -4.751 3.552 -3.288 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -6.111 1.921 -7.016 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -6.835 1.688 -5.847 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -6.393 2.218 -4.635 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -5.227 2.982 -4.592 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -4.503 3.216 -5.761 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -4.945 2.686 -6.973 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA THR A 1 -1.839 2.083 0.299 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C THR A 1 -0.513 2.852 0.124 0.00 0.00 +0.387 C ATOM 15 OXT THR A 1 -0.466 3.961 0.733 0.00 0.00 -0.244 OA ATOM 16 O THR A 1 0.372 2.298 -0.585 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB THR A 1 -1.710 0.704 0.965 0.00 0.00 +0.183 C ATOM 18 CG2 THR A 1 -3.035 0.197 1.527 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 19 OG1 THR A 1 -1.223 -0.242 0.014 0.00 0.00 -0.221 OA ATOM 20 HG1 THR A 1 -0.385 0.112 -0.321 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2257 REMARK Name = DCSD002508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 -1.917 1.614 -2.974 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -3.313 0.917 -1.034 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -3.151 -0.292 -1.163 0.00 0.00 -0.225 OA ATOM 4 N TRP A 1 -2.771 1.894 -1.840 0.00 0.00 -0.159 N ATOM 5 H TRP A 1 -2.981 2.863 -1.627 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -4.068 1.498 -0.054 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.698 0.599 0.865 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 -6.942 2.870 3.730 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -7.547 2.447 2.547 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -6.818 1.709 1.616 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 -5.482 1.393 1.867 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 -4.877 1.817 3.051 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -5.607 2.555 3.982 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C TRP A 1 -2.168 2.647 -4.088 0.00 0.00 +0.385 C ATOM 15 OXT TRP A 1 -2.659 2.161 -5.149 0.00 0.00 -0.244 OA ATOM 16 O TRP A 1 -1.868 3.844 -3.824 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB TRP A 1 -0.444 1.518 -2.538 0.00 0.00 +0.061 C BRANCH 17 18 ATOM 18 CG TRP A 1 0.474 1.147 -3.636 0.00 0.00 +0.001 C ATOM 19 CD2 TRP A 1 0.470 -0.070 -4.386 0.00 0.00 +0.015 C ATOM 20 CE2 TRP A 1 1.478 0.032 -5.276 0.00 0.00 +0.081 C ATOM 21 NE1 TRP A 1 2.117 1.127 -5.201 0.00 0.00 -0.244 NA ATOM 22 CZ2 TRP A 1 1.823 -1.043 -6.268 0.00 0.00 +0.019 C ATOM 23 CH2 TRP A 1 0.904 -2.237 -6.138 0.00 0.00 +0.002 C ATOM 24 CZ3 TRP A 1 -0.084 -2.276 -5.228 0.00 0.00 +0.000 C ATOM 25 CE3 TRP A 1 -0.306 -1.160 -4.327 0.00 0.00 +0.001 C ATOM 26 CD1 TRP A 1 1.493 1.822 -4.181 0.00 0.00 +0.095 C ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 2258 REMARK Name = DCSD002509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.451 -0.816 -3.429 0.00 0.00 +0.556 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.414 -0.594 -1.969 0.00 0.00 -0.001 C ATOM 3 C LIG 1 1.114 0.201 -1.144 0.00 0.00 +0.014 C ATOM 4 C LIG 1 0.627 0.141 0.295 0.00 0.00 +0.132 C ATOM 5 N LIG 1 -0.577 -0.674 0.102 0.00 0.00 -0.243 N ATOM 6 C LIG 1 -1.537 -1.120 1.242 0.00 0.00 +0.421 C ATOM 7 O LIG 1 -1.262 -0.762 2.376 0.00 0.00 -0.223 OA ATOM 8 C LIG 1 0.454 1.521 0.862 0.00 0.00 +0.018 C ATOM 9 C LIG 1 1.200 2.534 0.381 0.00 0.00 +0.008 C ATOM 10 C LIG 1 2.133 2.325 -0.718 0.00 0.00 +0.063 C ATOM 11 C LIG 1 2.087 1.213 -1.473 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -0.656 -1.105 -1.099 0.00 0.00 +0.225 C BRANCH 6 13 ATOM 13 O LIG 1 -2.594 -1.864 0.831 0.00 0.00 -0.440 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.492 -2.273 1.866 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -2.720 -3.131 2.868 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -4.609 -3.084 1.213 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -4.058 -1.024 2.541 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 CA LIG 1 -0.797 -0.293 -4.163 0.00 0.00 +0.282 C BRANCH 18 21 ATOM 19 C LIG 1 -2.113 1.616 -3.255 0.00 0.00 +0.422 C ATOM 20 O LIG 1 -3.061 0.958 -2.841 0.00 0.00 -0.225 OA ATOM 21 N LIG 1 -0.999 1.114 -3.892 0.00 0.00 -0.164 N ATOM 22 H LIG 1 -0.281 1.767 -4.187 0.00 0.00 +0.062 HD BRANCH 19 23 ATOM 23 O LIG 1 -2.007 2.974 -3.149 0.00 0.00 -0.428 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.100 3.638 -2.504 0.00 0.00 +0.243 C BRANCH 24 28 ATOM 25 C LIG 1 -2.312 3.863 1.708 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.889 4.889 0.863 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -2.146 4.816 -0.506 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -2.825 3.716 -1.031 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -3.247 2.690 -0.186 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -2.990 2.763 1.183 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 21 BRANCH 18 31 ATOM 31 C LIG 1 -0.772 -0.536 -5.683 0.00 0.00 +0.071 C ATOM 32 OXT LIG 1 -1.728 -1.244 -6.114 0.00 0.00 -0.547 OA ATOM 33 O LIG 1 0.180 -0.007 -6.322 0.00 0.00 -0.547 OA ENDBRANCH 18 31 ENDBRANCH 1 18 TORSDOF 9 ENDMDL MODEL 2259 REMARK Name = DCSD002510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 -1.917 1.614 -2.974 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -3.313 0.917 -1.034 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -3.151 -0.292 -1.163 0.00 0.00 -0.225 OA ATOM 4 N TRP A 1 -2.771 1.894 -1.840 0.00 0.00 -0.159 N ATOM 5 H TRP A 1 -2.981 2.863 -1.627 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -4.068 1.498 -0.054 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.698 0.599 0.865 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 -6.942 2.870 3.730 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -7.547 2.447 2.547 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -6.818 1.709 1.616 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 -5.482 1.393 1.867 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 -4.877 1.817 3.051 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -5.607 2.555 3.982 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C TRP A 1 -2.168 2.647 -4.088 0.00 0.00 +0.385 C ATOM 15 OXT TRP A 1 -2.659 2.161 -5.149 0.00 0.00 -0.244 OA ATOM 16 O TRP A 1 -1.868 3.844 -3.824 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB TRP A 1 -0.444 1.518 -2.538 0.00 0.00 +0.061 C BRANCH 17 18 ATOM 18 CG TRP A 1 0.474 1.147 -3.636 0.00 0.00 +0.001 C ATOM 19 CD2 TRP A 1 0.470 -0.070 -4.386 0.00 0.00 +0.015 C ATOM 20 CE2 TRP A 1 1.478 0.032 -5.276 0.00 0.00 +0.081 C ATOM 21 NE1 TRP A 1 2.117 1.127 -5.201 0.00 0.00 -0.244 NA ATOM 22 CZ2 TRP A 1 1.823 -1.043 -6.268 0.00 0.00 +0.019 C ATOM 23 CH2 TRP A 1 0.904 -2.237 -6.138 0.00 0.00 +0.002 C ATOM 24 CZ3 TRP A 1 -0.084 -2.276 -5.228 0.00 0.00 +0.000 C ATOM 25 CE3 TRP A 1 -0.306 -1.160 -4.327 0.00 0.00 +0.001 C ATOM 26 CD1 TRP A 1 1.493 1.822 -4.181 0.00 0.00 +0.095 C ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 2260 REMARK Name = DCSD002511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 2.732 0.961 8.905 0.00 0.00 +0.202 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.838 1.594 10.073 0.00 0.00 +0.422 C ATOM 3 O LIG 1 5.606 1.001 9.322 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.486 1.651 9.984 0.00 0.00 -0.164 N ATOM 5 H LIG 1 2.981 2.173 10.666 0.00 0.00 +0.006 HD BRANCH 2 6 ATOM 6 O LIG 1 5.226 2.323 11.161 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 6.636 2.373 11.409 0.00 0.00 +0.243 C BRANCH 7 11 ATOM 8 C LIG 1 7.359 4.757 14.902 0.00 0.00 +0.000 A ATOM 9 C LIG 1 7.155 3.382 15.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 6.920 2.608 13.889 0.00 0.00 -0.001 A ATOM 11 C LIG 1 6.889 3.207 12.630 0.00 0.00 +0.021 A ATOM 12 C LIG 1 7.093 4.582 12.507 0.00 0.00 -0.001 A ATOM 13 C LIG 1 7.328 5.356 13.643 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 1.433 0.532 9.603 0.00 0.00 +0.071 C ATOM 15 OXT LIG 1 1.248 -0.711 9.722 0.00 0.00 -0.547 OA ATOM 16 O LIG 1 0.695 1.491 9.973 0.00 0.00 -0.547 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.259 C BRANCH 17 18 ATOM 18 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 19 C LIG 1 0.485 1.385 6.451 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -0.179 0.804 5.371 0.00 0.00 +0.099 A ATOM 21 C LIG 1 0.544 0.123 4.391 0.00 0.00 +0.138 A ATOM 22 C LIG 1 1.932 0.024 4.492 0.00 0.00 +0.043 A ATOM 23 C LIG 1 2.596 0.604 5.573 0.00 0.00 -0.001 A BRANCH 21 24 ATOM 24 O LIG 1 -0.106 -0.445 3.332 0.00 0.00 -0.483 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.536 -1.797 3.497 0.00 0.00 +0.133 C ATOM 26 C LIG 1 0.691 -2.670 3.751 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.238 -2.217 2.207 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -1.503 -1.859 4.679 0.00 0.00 +0.688 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 2261 REMARK Name = DCSD002512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.229 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.972 3.009 -4.683 0.00 0.00 +0.422 C ATOM 3 O LIG 1 0.188 2.880 -5.617 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 5 H LIG 1 2.033 2.240 -3.087 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 1.579 4.184 -4.337 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 1.250 5.319 -5.146 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 3.381 8.744 -3.685 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.955 7.928 -4.660 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.262 6.815 -5.135 0.00 0.00 -0.001 A ATOM 11 C LIG 1 1.994 6.517 -4.635 0.00 0.00 +0.021 A ATOM 12 C LIG 1 1.420 7.333 -3.660 0.00 0.00 -0.001 A ATOM 13 C LIG 1 2.113 8.446 -3.185 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 15 O LIG 1 1.141 0.547 -1.514 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 0.280 -1.273 -2.624 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 0.141 -1.964 -1.378 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.208 C BRANCH 18 19 ATOM 19 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA BRANCH 19 20 ATOM 20 S LIG 1 4.263 -1.125 -5.091 0.00 0.00 +0.114 S ATOM 21 O LIG 1 3.861 -2.518 -5.119 0.00 0.00 -0.142 OA ATOM 22 O LIG 1 4.596 -0.408 -6.307 0.00 0.00 -0.142 OA BRANCH 20 23 ATOM 23 C LIG 1 5.692 -1.020 -4.060 0.00 0.00 +0.134 A ATOM 24 C LIG 1 6.593 0.032 -4.221 0.00 0.00 +0.021 A ATOM 25 C LIG 1 7.723 0.114 -3.407 0.00 0.00 -0.003 A ATOM 26 C LIG 1 7.952 -0.857 -2.433 0.00 0.00 -0.022 A ATOM 27 C LIG 1 9.160 -0.769 -1.562 0.00 0.00 +0.031 C ATOM 28 C LIG 1 7.051 -1.910 -2.272 0.00 0.00 -0.003 A ATOM 29 C LIG 1 5.921 -1.992 -3.085 0.00 0.00 +0.021 A ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 10 ENDMDL MODEL 2262 REMARK Name = DCSD002513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.412 -3.532 3.381 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.486 -3.198 3.870 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -1.630 -2.761 2.548 0.00 0.00 -0.156 N ATOM 4 H UNK A 1 -0.759 -3.154 2.209 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.808 -4.741 3.587 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -2.511 -5.652 4.439 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -0.243 -9.278 4.783 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.035 -8.236 5.688 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.773 -7.058 5.575 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.718 -6.921 4.559 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.926 -7.962 3.655 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.189 -9.141 3.767 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C UNK A 1 -1.984 -1.422 2.131 0.00 0.00 +0.230 C BRANCH 13 14 ATOM 14 C UNK A 1 -1.540 -1.149 0.681 0.00 0.00 +0.387 C ATOM 15 O UNK A 1 -1.357 0.060 0.369 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 -1.425 -2.183 -0.040 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C UNK A 1 -1.517 -0.406 3.170 0.00 0.00 +0.175 C BRANCH 17 18 ATOM 18 O UNK A 1 -0.101 -0.353 3.240 0.00 0.00 -0.356 OA BRANCH 18 19 ATOM 19 C UNK A 1 0.335 0.597 4.212 0.00 0.00 +0.093 C ATOM 20 C UNK A 1 -0.182 1.977 3.809 0.00 0.00 +0.030 C ATOM 21 C UNK A 1 1.862 0.578 4.222 0.00 0.00 +0.030 C ATOM 22 C UNK A 1 -0.216 0.186 5.576 0.00 0.00 +0.030 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2263 REMARK Name = DCSD002514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.412 -3.532 3.381 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.486 -3.198 3.870 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -1.630 -2.761 2.548 0.00 0.00 -0.156 N ATOM 4 H UNK A 1 -0.759 -3.154 2.209 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.808 -4.741 3.587 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -2.511 -5.652 4.439 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -0.243 -9.278 4.783 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.035 -8.236 5.688 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.773 -7.058 5.575 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.718 -6.921 4.559 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.926 -7.962 3.655 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.189 -9.141 3.767 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C UNK A 1 -1.984 -1.422 2.131 0.00 0.00 +0.230 C BRANCH 13 14 ATOM 14 C UNK A 1 -1.540 -1.149 0.681 0.00 0.00 +0.387 C ATOM 15 O UNK A 1 -1.357 0.060 0.369 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 -1.425 -2.183 -0.040 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C UNK A 1 -1.517 -0.406 3.170 0.00 0.00 +0.175 C BRANCH 17 18 ATOM 18 O UNK A 1 -0.101 -0.353 3.240 0.00 0.00 -0.356 OA BRANCH 18 19 ATOM 19 C UNK A 1 0.335 0.597 4.212 0.00 0.00 +0.093 C ATOM 20 C UNK A 1 -0.182 1.977 3.809 0.00 0.00 +0.030 C ATOM 21 C UNK A 1 1.862 0.578 4.222 0.00 0.00 +0.030 C ATOM 22 C UNK A 1 -0.216 0.186 5.576 0.00 0.00 +0.030 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2264 REMARK Name = DCSD002515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 -1.635 1.312 0.00 0.00 +0.199 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.852 -0.707 2.488 0.00 0.00 +0.422 C ATOM 3 O LIG 1 4.021 -1.648 3.256 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 2.858 -0.615 1.535 0.00 0.00 -0.159 N ATOM 5 H LIG 1 2.825 0.221 0.957 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 4.632 0.414 2.452 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 5.711 0.455 3.393 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 7.856 4.138 2.904 0.00 0.00 +0.000 A ATOM 9 C LIG 1 6.782 4.069 3.792 0.00 0.00 -0.000 A ATOM 10 C LIG 1 6.085 2.871 3.950 0.00 0.00 -0.001 A ATOM 11 C LIG 1 6.462 1.743 3.222 0.00 0.00 +0.021 A ATOM 12 C LIG 1 7.535 1.812 2.334 0.00 0.00 -0.001 A ATOM 13 C LIG 1 8.233 3.010 2.175 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 1.375 -1.687 -0.153 0.00 0.00 +0.031 C ATOM 15 C LIG 1 2.537 -1.907 -1.127 0.00 0.00 +0.002 C ATOM 16 C LIG 1 0.580 -0.441 -0.558 0.00 0.00 +0.002 C ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 0.684 -1.486 2.270 0.00 0.00 +0.360 C ATOM 18 O LIG 1 -0.228 -2.306 2.329 0.00 0.00 -0.246 OA BRANCH 17 19 ATOM 19 O LIG 1 0.778 -0.357 3.028 0.00 0.00 -0.335 OA BRANCH 19 20 ATOM 20 N LIG 1 -0.318 -0.230 3.910 0.00 0.00 -0.062 N ATOM 21 C LIG 1 -1.423 0.485 3.574 0.00 0.00 +0.264 C ATOM 22 O LIG 1 -1.645 1.107 2.547 0.00 0.00 -0.272 OA ATOM 23 C LIG 1 -2.377 0.365 4.732 0.00 0.00 +0.098 C ATOM 24 C LIG 1 -1.627 -0.457 5.782 0.00 0.00 +0.098 C ATOM 25 C LIG 1 -0.289 -0.757 5.162 0.00 0.00 +0.264 C ATOM 26 O LIG 1 0.614 -1.369 5.711 0.00 0.00 -0.272 OA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 2265 REMARK Name = DCSD002516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.492 -0.611 -1.200 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -2.832 -1.736 -1.528 0.00 0.00 -0.186 NA ATOM 3 C LIG 1 -1.514 -1.726 -1.243 0.00 0.00 +0.279 A ATOM 4 C LIG 1 -0.857 -0.657 -0.656 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.613 -0.701 -0.368 0.00 0.00 +0.129 C ATOM 6 N LIG 1 1.136 0.514 0.273 0.00 0.00 -0.241 N ATOM 7 C LIG 1 0.447 1.768 -0.033 0.00 0.00 +0.103 C ATOM 8 C LIG 1 -1.038 1.656 0.289 0.00 0.00 +0.067 C ATOM 9 C LIG 1 2.325 0.526 1.010 0.00 0.00 +0.405 C ATOM 10 O LIG 1 2.793 1.522 1.560 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 -1.648 0.452 -0.374 0.00 0.00 +0.065 A ATOM 12 N LIG 1 -2.975 0.494 -0.631 0.00 0.00 -0.228 NA ENDROOT BRANCH 3 13 ATOM 13 O LIG 1 -0.818 -2.861 -1.567 0.00 0.00 -0.265 OA ATOM 14 H LIG 1 -1.416 -3.509 -1.965 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 9 15 ATOM 15 O LIG 1 2.928 -0.704 1.051 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 4.157 -0.780 1.781 0.00 0.00 +0.210 C ATOM 17 C LIG 1 4.679 -2.200 1.723 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 9 15 TORSDOF 3 ENDMDL MODEL 2266 REMARK Name = DCSD002517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.184 0.737 1.423 0.00 0.00 +0.267 C ATOM 2 O LIG 1 1.547 1.780 1.487 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 3.552 0.619 1.421 0.00 0.00 -0.125 N ATOM 4 H LIG 1 4.193 1.403 1.472 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 3.942 -0.697 1.339 0.00 0.00 +0.346 C ATOM 6 O LIG 1 5.090 -1.121 1.318 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 2.778 -1.461 1.287 0.00 0.00 -0.181 N ATOM 8 H LIG 1 2.784 -2.475 1.224 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.567 -0.663 1.332 0.00 0.00 +0.154 C ATOM 10 C LIG 1 0.732 -0.967 2.581 0.00 0.00 +0.051 C ATOM 11 C LIG 1 0.002 -2.304 2.461 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.762 -2.371 1.215 0.00 0.00 -0.246 N ATOM 13 C LIG 1 0.013 -2.148 -0.011 0.00 0.00 +0.099 C ATOM 14 C LIG 1 -2.128 -2.666 1.236 0.00 0.00 +0.405 C ATOM 15 O LIG 1 -2.780 -2.854 2.261 0.00 0.00 -0.226 OA ATOM 16 C LIG 1 0.744 -0.807 0.046 0.00 0.00 +0.051 C ENDROOT BRANCH 14 17 ATOM 17 O LIG 1 -2.675 -2.725 -0.019 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.074 -3.022 -0.084 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -4.310 -4.394 0.546 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.474 -3.032 -1.558 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.837 -1.937 0.674 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 14 17 TORSDOF 2 ENDMDL MODEL 2267 REMARK Name = DCSD002518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.765 -1.291 -0.204 0.00 0.00 +0.122 A ATOM 2 N LIG 1 0.561 -1.853 0.940 0.00 0.00 -0.210 NA ATOM 3 C LIG 1 -0.439 -1.400 1.813 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -1.256 -0.389 1.580 0.00 0.00 -0.193 NA ATOM 5 C LIG 1 -1.115 0.266 0.398 0.00 0.00 +0.187 A ATOM 6 N LIG 1 -1.801 1.276 -0.036 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 -1.303 1.601 -1.283 0.00 0.00 +0.352 C ATOM 8 O LIG 1 -1.601 2.461 -2.093 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 -0.133 0.586 -1.589 0.00 0.00 -0.274 N ATOM 10 C LIG 1 0.619 0.639 -2.831 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -0.088 -0.161 -0.555 0.00 0.00 +0.119 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 -0.563 -2.078 3.004 0.00 0.00 -0.275 N ATOM 13 C LIG 1 -1.564 -1.695 3.982 0.00 0.00 +0.115 C BRANCH 12 14 ATOM 14 C LIG 1 0.121 -3.339 3.223 0.00 0.00 +0.111 C BRANCH 14 15 ATOM 15 C LIG 1 -0.644 -4.515 2.639 0.00 0.00 +0.094 C BRANCH 15 16 ATOM 16 N LIG 1 0.027 -5.765 2.876 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 -0.905 -6.899 2.784 0.00 0.00 +0.090 C ATOM 18 C LIG 1 1.137 -5.964 1.931 0.00 0.00 +0.090 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2268 REMARK Name = DCSD002519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.026 -1.496 0.090 0.00 0.00 +0.124 A ATOM 2 N LIG 1 2.176 -0.909 0.156 0.00 0.00 -0.191 NA ATOM 3 C LIG 1 2.240 0.478 0.140 0.00 0.00 +0.321 A ATOM 4 N LIG 1 1.273 1.348 0.063 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 0.021 0.820 -0.011 0.00 0.00 +0.189 A ATOM 6 N LIG 1 -1.107 1.454 -0.094 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 -2.106 0.501 -0.146 0.00 0.00 +0.352 C ATOM 8 O LIG 1 -3.319 0.581 -0.227 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 -1.402 -0.911 -0.079 0.00 0.00 -0.274 N ATOM 10 C LIG 1 -2.166 -2.146 -0.108 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -0.157 -0.638 -0.001 0.00 0.00 +0.119 A ENDROOT BRANCH 3 12 ATOM 12 O LIG 1 3.521 0.917 0.218 0.00 0.00 -0.447 OA BRANCH 12 13 ATOM 13 C LIG 1 3.635 2.329 0.204 0.00 0.00 +0.209 C BRANCH 13 14 ATOM 14 C LIG 1 5.108 2.703 0.274 0.00 0.00 +0.048 C ATOM 15 C LIG 1 5.309 4.208 0.279 0.00 0.00 +0.004 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2269 REMARK Name = DCSD002520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.340 0.104 2.643 0.00 0.00 -0.097 N ATOM 2 H LIG 1 -0.114 0.531 3.557 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.891 -0.896 2.666 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.969 -1.470 1.992 0.00 0.00 +0.008 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 7 C LIG 1 1.794 -1.219 -0.103 0.00 0.00 +0.008 A ATOM 8 C LIG 1 0.715 -0.646 0.570 0.00 0.00 +0.018 A BRANCH 6 9 ATOM 9 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 10 O LIG 1 3.989 -2.373 -1.382 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 5.088 -2.607 0.577 0.00 0.00 -0.241 OA ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 S LIG 1 -1.881 -0.659 2.545 0.00 0.00 +0.093 S ATOM 13 O LIG 1 -2.326 -0.706 1.166 0.00 0.00 -0.148 OA ATOM 14 O LIG 1 -2.751 -0.100 3.564 0.00 0.00 -0.148 OA BRANCH 12 18 ATOM 15 C LIG 1 -0.908 -4.921 3.838 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.837 -4.568 2.490 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.134 -3.264 2.095 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.501 -2.313 3.047 0.00 0.00 +0.127 A ATOM 19 C LIG 1 -1.572 -2.666 4.395 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.275 -3.971 4.790 0.00 0.00 +0.001 A ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2270 REMARK Name = DCSD002521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.118 0.00 0.00 +0.124 A ATOM 2 N LIG 1 0.935 -0.280 4.780 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 1.148 -0.565 6.124 0.00 0.00 -0.358 OA ATOM 4 C LIG 1 2.084 -1.543 6.231 0.00 0.00 +0.153 A ATOM 5 C LIG 1 2.503 -1.919 4.983 0.00 0.00 +0.075 A ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.735 -0.210 0.624 0.00 0.00 +0.011 A ATOM 8 C LIG 1 2.692 -0.231 2.018 0.00 0.00 +0.060 A ATOM 9 CL LIG 1 3.771 0.819 2.871 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.951 -1.905 1.939 0.00 0.00 +0.060 A ATOM 12 CL LIG 1 -0.179 -2.979 2.692 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.994 -1.883 0.545 0.00 0.00 +0.011 A ENDBRANCH 1 10 BRANCH 4 14 ATOM 14 C LIG 1 2.430 -1.967 7.594 0.00 0.00 +0.060 C ATOM 15 C LIG 1 3.050 -0.832 8.448 0.00 0.00 +0.008 C ATOM 16 C LIG 1 1.236 -2.581 8.366 0.00 0.00 +0.008 C ENDBRANCH 4 14 BRANCH 5 17 ATOM 17 C LIG 1 3.507 -2.941 4.642 0.00 0.00 +0.236 C BRANCH 17 18 ATOM 18 O LIG 1 2.864 -4.116 4.146 0.00 0.00 -0.470 OA BRANCH 18 19 ATOM 19 C LIG 1 3.674 -5.175 3.844 0.00 0.00 +0.139 A ATOM 20 C LIG 1 3.121 -6.359 3.355 0.00 0.00 +0.038 A ATOM 21 C LIG 1 3.947 -7.439 3.046 0.00 0.00 +0.021 A ATOM 22 C LIG 1 5.327 -7.336 3.227 0.00 0.00 +0.089 A ATOM 23 C LIG 1 5.879 -6.153 3.716 0.00 0.00 +0.021 A ATOM 24 C LIG 1 5.053 -5.072 4.024 0.00 0.00 +0.038 A BRANCH 22 25 ATOM 25 N LIG 1 6.162 -8.429 2.915 0.00 0.00 -0.128 N ATOM 26 H LIG 1 5.758 -9.255 2.521 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 7.153 -8.326 3.004 0.00 0.00 +0.000 HD ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 2271 REMARK Name = DCSD002522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.272 C ATOM 2 O LIG 1 4.638 -1.649 3.567 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.171 -3.637 2.454 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.557 -4.039 1.749 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.119 -4.523 3.024 0.00 0.00 +0.074 A ATOM 6 C LIG 1 5.167 -5.854 2.611 0.00 0.00 +0.017 A ATOM 7 C LIG 1 6.100 -6.726 3.172 0.00 0.00 +0.008 A ATOM 8 C LIG 1 6.986 -6.266 4.147 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 8.250 -7.447 4.907 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 6.938 -4.935 4.560 0.00 0.00 +0.008 A ATOM 11 C LIG 1 6.005 -4.064 3.999 0.00 0.00 +0.017 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.089 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A BRANCH 15 18 ATOM 18 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 1.096 -2.208 4.646 0.00 0.00 +0.253 C ENDBRANCH 15 18 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 2272 REMARK Name = DCSD002523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.810 1.325 -8.237 0.00 0.00 +0.272 C ATOM 2 O LIG 1 3.857 0.254 -7.635 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.055 2.434 -7.812 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.106 3.264 -8.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.244 2.549 -6.679 0.00 0.00 +0.079 A ATOM 6 C LIG 1 1.548 3.722 -6.383 0.00 0.00 +0.045 A ATOM 7 I LIG 1 1.655 5.421 -7.606 0.00 0.00 -0.041 I ATOM 8 C LIG 1 0.750 3.790 -5.241 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.648 2.686 -4.395 0.00 0.00 -0.022 A ATOM 10 C LIG 1 1.343 1.514 -4.691 0.00 0.00 -0.003 A ATOM 11 C LIG 1 2.141 1.445 -5.833 0.00 0.00 +0.017 A BRANCH 9 12 ATOM 12 C LIG 1 -0.215 2.759 -3.161 0.00 0.00 +0.026 C BRANCH 12 13 ATOM 13 C LIG 1 -1.651 2.313 -3.453 0.00 0.00 +0.005 C BRANCH 13 14 ATOM 14 C LIG 1 -2.530 2.422 -2.207 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -3.966 2.019 -2.501 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 16 C LIG 1 6.750 1.600 -10.560 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.985 1.400 -9.411 0.00 0.00 +0.008 A ATOM 18 C LIG 1 4.598 1.540 -9.463 0.00 0.00 +0.089 A ATOM 19 C LIG 1 3.976 1.881 -10.664 0.00 0.00 +0.143 A ATOM 20 C LIG 1 4.741 2.081 -11.813 0.00 0.00 +0.037 A ATOM 21 C LIG 1 6.128 1.940 -11.761 0.00 0.00 +0.003 A BRANCH 19 22 ATOM 22 O LIG 1 2.622 2.020 -10.735 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 1.867 0.855 -11.059 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2273 REMARK Name = DCSD002524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.251 A ATOM 2 O LIG 1 5.002 -2.777 0.696 0.00 0.00 -0.403 OA ATOM 3 C LIG 1 5.877 -3.225 -0.246 0.00 0.00 +0.349 A ATOM 4 N LIG 1 5.496 -2.978 -1.477 0.00 0.00 -0.089 NA ATOM 5 N LIG 1 4.285 -2.318 -1.373 0.00 0.00 -0.106 NA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 11 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 N LIG 1 6.985 -3.849 0.211 0.00 0.00 -0.067 N ATOM 14 H LIG 1 7.142 -4.021 1.214 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 7.680 -4.266 -0.426 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 2274 REMARK Name = DCSD002525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.220 -0.086 0.00 0.00 +0.085 A ATOM 2 N LIG 1 5.320 -1.767 0.118 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 6.141 -2.470 -0.631 0.00 0.00 +0.200 A ATOM 4 S LIG 1 5.431 -3.691 -1.605 0.00 0.00 -0.053 S ATOM 5 C LIG 1 3.893 -3.258 -0.984 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.687 -3.982 -1.439 0.00 0.00 +0.040 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A BRANCH 11 13 ATOM 13 C LIG 1 -0.389 0.130 2.674 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.520 -0.866 2.916 0.00 0.00 +0.005 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 N LIG 1 7.488 -2.285 -0.674 0.00 0.00 -0.100 N ATOM 16 H LIG 1 8.085 -2.825 -1.309 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 7.946 -1.536 -0.144 0.00 0.00 +0.000 HD ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 2275 REMARK Name = DCSD002526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.882 0.632 -0.163 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.882 1.173 -1.603 0.00 0.00 +0.002 C ATOM 3 C LIG 1 -0.372 2.037 -1.819 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -0.382 3.217 -0.825 0.00 0.00 +0.126 C ATOM 5 C LIG 1 0.885 4.069 -1.044 0.00 0.00 +0.023 C ATOM 6 C LIG 1 2.144 3.212 -0.825 0.00 0.00 +0.002 C ATOM 7 C LIG 1 2.137 2.661 0.611 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.371 2.661 0.614 0.00 0.00 +0.023 C ATOM 9 C LIG 1 2.136 2.038 -1.818 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.883 1.799 0.840 0.00 0.00 +0.002 C ENDROOT BRANCH 4 11 ATOM 11 S LIG 1 -1.833 4.212 -1.079 0.00 0.00 +0.058 S ATOM 12 CL LIG 1 -1.614 5.085 -2.915 0.00 0.00 +0.055 Cl ATOM 13 O LIG 1 -2.972 3.330 -1.211 0.00 0.00 -0.158 OA ATOM 14 O LIG 1 -1.808 5.305 -0.132 0.00 0.00 -0.158 OA ENDBRANCH 4 11 TORSDOF 1 ENDMDL MODEL 2276 REMARK Name = DCSD002527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.300 0.370 0.527 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -1.327 -0.334 1.609 0.00 0.00 -0.210 NA ATOM 3 C LIG 1 -0.439 -1.400 1.813 0.00 0.00 +0.222 A ATOM 4 N LIG 1 0.490 -1.794 0.962 0.00 0.00 -0.193 NA ATOM 5 C LIG 1 0.595 -1.111 -0.208 0.00 0.00 +0.187 A ATOM 6 N LIG 1 1.427 -1.321 -1.179 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 1.160 -0.381 -2.155 0.00 0.00 +0.352 C ATOM 8 O LIG 1 1.655 -0.159 -3.246 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 -0.034 0.506 -1.625 0.00 0.00 -0.274 N ATOM 10 C LIG 1 -0.575 1.604 -2.405 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -0.305 0.013 -0.478 0.00 0.00 +0.119 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 -0.563 -2.078 3.004 0.00 0.00 -0.276 N ATOM 13 C LIG 1 -1.564 -1.695 3.982 0.00 0.00 +0.115 C BRANCH 12 14 ATOM 14 C LIG 1 0.121 -3.339 3.223 0.00 0.00 +0.094 C BRANCH 14 15 ATOM 15 C LIG 1 1.581 -3.129 3.643 0.00 0.00 +0.020 C ATOM 16 C LIG 1 2.343 -4.451 3.751 0.00 0.00 +0.002 C ATOM 17 C LIG 1 1.703 -2.330 4.941 0.00 0.00 +0.002 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2277 REMARK Name = DCSD002528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 -2.230 -0.128 0.00 0.00 +0.090 C ATOM 2 C LIG 1 1.865 -1.980 0.114 0.00 0.00 +0.011 C ATOM 3 C LIG 1 2.675 -3.243 -0.209 0.00 0.00 +0.011 C ATOM 4 C LIG 1 1.738 -4.370 -0.680 0.00 0.00 +0.090 C ATOM 5 C LIG 1 0.975 -3.888 -1.929 0.00 0.00 +0.011 C ATOM 6 C LIG 1 0.720 -4.663 0.438 0.00 0.00 +0.011 C ATOM 7 C LIG 1 0.163 -2.627 -1.603 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -0.091 -3.401 0.762 0.00 0.00 +0.011 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.432 -0.996 0.177 0.00 0.00 +0.316 C ATOM 10 O LIG 1 -1.125 -0.408 -0.642 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.255 -0.651 1.484 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 -0.962 0.517 1.913 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 2.522 -5.612 -0.990 0.00 0.00 +0.316 C ATOM 14 O LIG 1 2.358 -6.685 -0.424 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 3.421 -5.349 -1.980 0.00 0.00 -0.444 OA ATOM 16 C LIG 1 4.241 -6.453 -2.376 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2278 REMARK Name = DCSD002529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.044 -2.232 -0.094 0.00 0.00 +0.184 C ATOM 2 O LIG 1 4.976 -2.760 0.546 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A BRANCH 7 9 ATOM 9 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.010 S ATOM 10 O LIG 1 -0.704 -0.383 4.112 0.00 0.00 -0.169 OA ATOM 11 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA ATOM 12 C LIG 1 -0.097 1.923 3.059 0.00 0.00 +0.182 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 4.077 -2.205 -1.630 0.00 0.00 +0.131 C BRANCH 13 14 ATOM 14 S LIG 1 5.550 -3.003 -2.320 0.00 0.00 -0.105 S BRANCH 14 15 ATOM 15 C LIG 1 5.239 -2.780 -4.045 0.00 0.00 +0.026 A ATOM 16 C LIG 1 6.151 -3.259 -4.985 0.00 0.00 +0.007 A ATOM 17 C LIG 1 5.907 -3.082 -6.347 0.00 0.00 +0.012 A ATOM 18 C LIG 1 4.750 -2.427 -6.768 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 4.446 -2.212 -8.448 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.837 -1.948 -5.828 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.082 -2.125 -4.466 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2279 REMARK Name = DCSD002530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -0.418 0.687 0.00 0.00 +0.118 C ATOM 2 C LIG 1 1.855 -1.240 0.027 0.00 0.00 +0.108 C ATOM 3 N LIG 1 1.560 -2.264 1.007 0.00 0.00 -0.245 N ATOM 4 C LIG 1 2.231 -3.401 1.360 0.00 0.00 +0.405 C ATOM 5 O LIG 1 3.311 -3.741 0.884 0.00 0.00 -0.226 OA ATOM 6 C LIG 1 0.302 -1.685 1.432 0.00 0.00 +0.108 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.293 0.243 -0.247 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.464 -0.194 -1.387 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 -0.988 1.304 0.280 0.00 0.00 -0.166 N ATOM 10 C LIG 1 -2.007 2.035 -0.449 0.00 0.00 +0.148 C BRANCH 9 11 ATOM 11 O LIG 1 -0.786 1.795 1.583 0.00 0.00 -0.260 OA ATOM 12 C LIG 1 -1.658 1.111 2.478 0.00 0.00 +0.206 C ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 O LIG 1 1.546 -4.109 2.308 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 2.164 -5.323 2.748 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.317 -6.255 1.547 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.252 -5.949 3.800 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.527 -4.984 3.351 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2280 REMARK Name = DCSD002531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 -1.980 5.022 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.217 -1.858 5.793 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.068 -0.835 5.603 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.754 0.238 4.609 0.00 0.00 +0.099 C ATOM 5 N LIG 1 1.935 0.770 3.881 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 1.576 0.745 2.638 0.00 0.00 +0.178 C ATOM 7 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.169 -0.342 3.553 0.00 0.00 +0.079 C ATOM 9 C LIG 1 -1.242 -1.273 3.905 0.00 0.00 +0.019 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -0.422 1.189 0.343 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -0.764 0.990 -1.134 0.00 0.00 +0.091 C ATOM 13 N LIG 1 0.224 0.143 -1.804 0.00 0.00 -0.218 NA ATOM 14 H LIG 1 1.136 0.600 -1.770 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.322 -1.173 -1.171 0.00 0.00 +0.091 C ATOM 16 C LIG 1 0.706 -1.058 0.304 0.00 0.00 +0.041 C ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 2281 REMARK Name = DCSD002532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.845 -2.860 -1.450 0.00 0.00 +0.083 C ATOM 2 C LIG 1 2.779 -3.642 -1.674 0.00 0.00 +0.071 C ENDROOT BRANCH 2 3 ATOM 3 N LIG 1 2.421 -4.304 -2.807 0.00 0.00 -0.303 N ATOM 4 C LIG 1 1.065 -4.228 -3.342 0.00 0.00 +0.112 C ATOM 5 C LIG 1 3.287 -5.314 -3.408 0.00 0.00 +0.112 C ENDBRANCH 2 3 BRANCH 1 6 ATOM 6 C LIG 1 4.044 -2.232 -0.094 0.00 0.00 +0.203 C ATOM 7 O LIG 1 5.195 -1.998 0.306 0.00 0.00 -0.286 OA BRANCH 6 9 ATOM 8 C LIG 1 1.940 -0.994 0.268 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.897 -1.896 0.734 0.00 0.00 +0.040 A ATOM 10 C LIG 1 2.751 -2.478 1.994 0.00 0.00 +0.004 A ATOM 11 C LIG 1 1.649 -2.158 2.787 0.00 0.00 +0.018 A ATOM 12 C LIG 1 0.693 -1.256 2.321 0.00 0.00 +0.106 A ATOM 13 C LIG 1 0.838 -0.674 1.062 0.00 0.00 +0.018 A BRANCH 12 14 ATOM 14 S LIG 1 -0.687 -0.856 3.313 0.00 0.00 +0.010 S ATOM 15 O LIG 1 -1.196 0.448 2.910 0.00 0.00 -0.169 OA ATOM 16 O LIG 1 -0.323 -1.091 4.703 0.00 0.00 -0.169 OA ATOM 17 C LIG 1 -1.919 -2.055 2.861 0.00 0.00 +0.182 C ENDBRANCH 12 14 ENDBRANCH 6 9 ENDBRANCH 1 6 BRANCH 1 18 ATOM 18 S LIG 1 5.072 -2.570 -2.636 0.00 0.00 -0.083 S BRANCH 18 19 ATOM 19 C LIG 1 4.420 -1.125 -3.457 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.578 -1.270 -4.559 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.068 -0.142 -5.202 0.00 0.00 +0.012 A ATOM 22 C LIG 1 3.401 1.132 -4.741 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 2.771 2.525 -5.531 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.244 1.277 -3.639 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.753 0.149 -2.997 0.00 0.00 +0.007 A ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2282 REMARK Name = DCSD002533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.154 -1.323 0.359 0.00 0.00 +0.072 C ATOM 2 C LIG 1 1.354 -0.725 -0.402 0.00 0.00 +0.010 C ATOM 3 C LIG 1 1.179 0.800 -0.555 0.00 0.00 +0.018 C ATOM 4 C LIG 1 -0.129 1.137 -1.314 0.00 0.00 +0.092 C ATOM 5 C LIG 1 -1.327 0.508 -0.561 0.00 0.00 +0.018 C ATOM 6 C LIG 1 -1.398 1.133 0.848 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -0.101 0.842 1.625 0.00 0.00 +0.001 C ATOM 8 C LIG 1 1.097 1.424 0.854 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -1.148 -1.016 -0.406 0.00 0.00 +0.010 C ATOM 10 C LIG 1 0.077 -0.680 1.758 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.327 -2.808 0.508 0.00 0.00 +0.260 C ATOM 12 O LIG 1 0.388 -3.351 1.608 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 0.426 -3.477 -0.689 0.00 0.00 -0.088 N ATOM 14 H LIG 1 0.546 -4.483 -0.745 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.378 -2.944 -1.551 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -0.084 0.709 -2.713 0.00 0.00 -0.133 NA ATOM 17 H LIG 1 -0.950 0.567 -3.184 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 0.786 0.772 -3.192 0.00 0.00 +0.000 HD ENDBRANCH 4 16 TORSDOF 2 ENDMDL MODEL 2283 REMARK Name = DCSD002534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 5.400 -0.485 0.00 0.00 +0.226 A ATOM 2 O LIG 1 3.173 6.149 0.647 0.00 0.00 -0.423 OA ATOM 3 C LIG 1 4.518 6.120 0.859 0.00 0.00 +0.228 A ATOM 4 N LIG 1 5.176 5.429 -0.042 0.00 0.00 -0.112 NA ATOM 5 N LIG 1 4.225 4.956 -0.926 0.00 0.00 -0.112 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.737 5.104 -1.180 0.00 0.00 +0.078 C ATOM 7 C LIG 1 0.634 4.472 -0.382 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.355 3.675 -1.428 0.00 0.00 +0.010 C ENDBRANCH 1 6 BRANCH 3 9 ATOM 9 C LIG 1 5.032 6.864 2.067 0.00 0.00 +0.107 C BRANCH 9 10 ATOM 10 C LIG 1 4.779 6.122 3.377 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 N LIG 1 5.250 6.851 4.524 0.00 0.00 -0.131 NA ATOM 12 H LIG 1 5.154 7.854 4.541 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.476 6.347 5.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 2284 REMARK Name = DCSD002535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.466 3.601 -1.325 0.00 0.00 +0.226 A ATOM 2 O LIG 1 1.427 2.748 -0.265 0.00 0.00 -0.423 OA ATOM 3 C LIG 1 1.163 1.568 -0.890 0.00 0.00 +0.228 A ATOM 4 N LIG 1 1.050 1.677 -2.193 0.00 0.00 -0.112 NA ATOM 5 N LIG 1 1.250 3.015 -2.479 0.00 0.00 -0.112 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.740 5.013 -1.028 0.00 0.00 +0.087 C ATOM 7 C LIG 1 0.523 5.758 -0.462 0.00 0.00 +0.010 C ENDBRANCH 1 6 BRANCH 3 8 ATOM 8 C LIG 1 1.042 0.344 -0.015 0.00 0.00 +0.107 C BRANCH 8 9 ATOM 9 C LIG 1 -0.286 0.277 0.735 0.00 0.00 +0.119 C BRANCH 9 10 ATOM 10 N LIG 1 -0.382 -0.878 1.586 0.00 0.00 -0.131 NA ATOM 11 H LIG 1 0.438 -1.193 2.080 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.292 -1.230 1.837 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 TORSDOF 4 ENDMDL MODEL 2285 REMARK Name = DCSD002536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.146 1.862 1.080 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.624 0.646 0.609 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 0.391 -0.354 -0.354 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -1.936 0.288 0.951 0.00 0.00 +0.058 A ATOM 5 S LIG 1 -2.808 -1.132 0.531 0.00 0.00 -0.082 S ATOM 6 C LIG 1 -4.196 -0.616 1.382 0.00 0.00 +0.065 A ATOM 7 C LIG 1 -4.012 0.610 1.979 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -2.710 1.143 1.737 0.00 0.00 +0.089 A ATOM 9 N LIG 1 -2.247 2.337 2.201 0.00 0.00 -0.243 NA ATOM 10 C LIG 1 -0.982 2.646 1.852 0.00 0.00 +0.100 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.442 -1.399 1.466 0.00 0.00 +0.150 A ATOM 12 N LIG 1 -6.657 -1.027 1.051 0.00 0.00 -0.308 N ATOM 13 C LIG 1 -6.987 0.239 0.424 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -7.557 -2.034 1.306 0.00 0.00 +0.098 A ATOM 15 C LIG 1 -6.855 -3.047 1.896 0.00 0.00 +0.119 A ATOM 16 N LIG 1 -5.550 -2.627 1.982 0.00 0.00 -0.225 N ATOM 17 H LIG 1 -4.785 -3.167 2.378 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2286 REMARK Name = DCSD002537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.830 1.463 0.884 0.00 0.00 +0.241 C ATOM 2 O LIG 1 3.024 1.640 1.070 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 0.867 2.427 0.623 0.00 0.00 -0.205 N ATOM 4 H LIG 1 1.073 3.419 0.566 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.457 1.879 0.519 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -0.226 0.386 0.242 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.127 0.134 -1.281 0.00 0.00 +0.003 C ATOM 8 C LIG 1 -0.003 -1.348 -1.647 0.00 0.00 +0.011 C ATOM 9 C LIG 1 -1.068 -2.225 -0.991 0.00 0.00 +0.099 C ATOM 10 C LIG 1 -1.227 -1.949 0.504 0.00 0.00 +0.011 C ATOM 11 C LIG 1 -1.362 -0.462 0.835 0.00 0.00 +0.003 C ATOM 12 C LIG 1 1.124 0.129 0.952 0.00 0.00 +0.088 C ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -2.377 -2.073 -1.710 0.00 0.00 +0.316 C ATOM 14 O LIG 1 -2.561 -1.302 -2.642 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.299 -2.915 -1.162 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.600 -2.872 -1.755 0.00 0.00 +0.136 C ATOM 17 C LIG 1 -5.160 -1.459 -1.599 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -5.476 -3.881 -1.016 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -4.475 -3.249 -3.231 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 TORSDOF 3 ENDMDL MODEL 2287 REMARK Name = DCSD002538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.481 -2.455 5.960 0.00 0.00 +0.359 C ATOM 2 O LIG 1 1.676 -1.972 6.741 0.00 0.00 -0.243 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.448 -3.516 6.339 0.00 0.00 +0.158 A ATOM 4 N LIG 1 4.271 -3.939 5.353 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 5.159 -4.903 5.685 0.00 0.00 +0.170 A ATOM 6 C LIG 1 5.261 -5.462 6.949 0.00 0.00 +0.038 A ATOM 7 C LIG 1 4.396 -5.002 7.936 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.470 -4.011 7.633 0.00 0.00 +0.026 A BRANCH 5 9 ATOM 9 N LIG 1 6.046 -5.383 4.690 0.00 0.00 -0.107 N ATOM 10 H LIG 1 6.026 -4.965 3.785 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 6.733 -6.060 4.943 0.00 0.00 +0.000 HD ENDBRANCH 5 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.439 OA BRANCH 12 13 ATOM 13 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.235 C BRANCH 13 17 ATOM 14 C LIG 1 2.578 -0.371 0.029 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.637 -1.333 0.394 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.369 -1.571 1.742 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.042 -0.846 2.725 0.00 0.00 +0.021 A ATOM 18 C LIG 1 2.983 0.116 2.360 0.00 0.00 -0.001 A ATOM 19 C LIG 1 3.251 0.354 1.012 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 2288 REMARK Name = DCSD002539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.877 0.219 -0.041 0.00 0.00 +0.099 A ATOM 2 C LIG 1 2.062 0.972 0.382 0.00 0.00 +0.183 C ATOM 3 N LIG 1 1.500 1.833 1.464 0.00 0.00 -0.168 NA ATOM 4 N LIG 1 0.261 1.600 1.604 0.00 0.00 -0.133 NA ATOM 5 C LIG 1 0.687 -0.806 -1.064 0.00 0.00 +0.282 A ATOM 6 O LIG 1 1.601 -1.207 -1.773 0.00 0.00 -0.265 OA ATOM 7 N LIG 1 -0.631 -1.242 -1.112 0.00 0.00 -0.183 N ATOM 8 H LIG 1 -0.885 -1.956 -1.787 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.612 -0.736 -0.273 0.00 0.00 +0.194 A ATOM 10 N LIG 1 -1.426 0.177 0.632 0.00 0.00 -0.200 NA ATOM 11 C LIG 1 -0.138 0.635 0.714 0.00 0.00 +0.188 A ENDROOT BRANCH 9 12 ATOM 12 S LIG 1 -3.181 -1.446 -0.532 0.00 0.00 -0.075 S ATOM 13 C LIG 1 -3.842 -1.308 1.142 0.00 0.00 +0.077 C ENDBRANCH 9 12 TORSDOF 1 ENDMDL MODEL 2289 REMARK Name = DCSD002540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.165 0.00 0.00 +0.257 C ATOM 2 N LIG 1 1.640 0.172 4.857 0.00 0.00 -0.102 NA ATOM 3 H LIG 1 1.706 0.955 4.208 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.883 -0.510 4.866 0.00 0.00 -0.102 NA ATOM 5 H LIG 1 3.010 -0.945 5.779 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 C LIG 1 1.094 -2.272 4.796 0.00 0.00 +0.431 C ATOM 13 F LIG 1 -0.204 -2.378 4.417 0.00 0.00 -0.167 F ATOM 14 F LIG 1 1.111 -2.188 6.149 0.00 0.00 -0.167 F ATOM 15 F LIG 1 1.706 -3.435 4.459 0.00 0.00 -0.167 F ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2290 REMARK Name = DCSD002541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.173 C ATOM 2 N LIG 1 0.901 -0.313 4.744 0.00 0.00 -0.124 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.694 -1.345 0.544 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.651 -1.365 1.938 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.991 -0.771 2.019 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.034 -0.750 0.625 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 2.667 -2.071 4.878 0.00 0.00 +0.436 C ATOM 10 F LIG 1 3.546 -1.467 5.718 0.00 0.00 -0.164 F ATOM 11 F LIG 1 1.952 -2.950 5.626 0.00 0.00 -0.164 F ATOM 12 F LIG 1 3.428 -2.812 4.029 0.00 0.00 -0.164 F ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 S LIG 1 0.702 -0.194 6.351 0.00 0.00 +0.100 S ATOM 14 O LIG 1 0.128 -1.409 6.899 0.00 0.00 -0.146 OA ATOM 15 O LIG 1 1.896 0.389 6.937 0.00 0.00 -0.146 OA BRANCH 13 16 ATOM 16 C LIG 1 -0.579 1.022 6.502 0.00 0.00 +0.129 A ATOM 17 C LIG 1 -0.249 2.374 6.602 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.256 3.331 6.723 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -2.594 2.936 6.744 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.671 3.959 6.872 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -2.924 1.584 6.644 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -1.917 0.627 6.523 0.00 0.00 +0.020 A ENDBRANCH 13 16 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 2291 REMARK Name = DCSD002542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.152 0.890 -0.514 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -2.342 -0.484 -0.631 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -1.376 -1.406 -0.423 0.00 0.00 -0.247 NA ATOM 4 C LIG 1 -0.179 -0.896 -0.082 0.00 0.00 +0.074 A ATOM 5 C LIG 1 1.028 -1.723 0.223 0.00 0.00 +0.069 C ATOM 6 C LIG 1 2.128 -0.648 0.233 0.00 0.00 +0.103 C ATOM 7 N LIG 1 1.470 0.658 0.439 0.00 0.00 -0.271 N ATOM 8 C LIG 1 0.122 0.453 0.084 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -0.891 1.365 -0.152 0.00 0.00 +0.018 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.193 1.791 0.823 0.00 0.00 +0.135 A ATOM 11 N LIG 1 2.784 2.521 -0.146 0.00 0.00 -0.209 NA ATOM 12 C LIG 1 3.461 3.600 0.289 0.00 0.00 +0.201 A ATOM 13 N LIG 1 3.600 4.009 1.565 0.00 0.00 -0.213 NA ATOM 14 C LIG 1 2.983 3.234 2.481 0.00 0.00 +0.139 A ATOM 15 CL LIG 1 3.183 3.782 4.099 0.00 0.00 -0.061 Cl ATOM 16 C LIG 1 2.259 2.103 2.165 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.592 1.271 3.206 0.00 0.00 +0.036 C ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 2292 REMARK Name = DCSD002543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.229 -0.680 -0.648 0.00 0.00 -0.273 N ATOM 2 C LIG 1 0.622 0.026 0.499 0.00 0.00 +0.191 C ATOM 3 N LIG 1 -0.770 -0.457 0.741 0.00 0.00 -0.210 N ATOM 4 N LIG 1 -1.847 0.274 0.342 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 -1.649 1.531 0.116 0.00 0.00 +0.117 C ATOM 6 C LIG 1 -0.379 2.269 0.166 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.706 -1.806 0.131 0.00 0.00 +0.135 C ATOM 8 C LIG 1 0.709 1.513 0.315 0.00 0.00 +0.017 C ATOM 9 C LIG 1 0.217 -1.648 -1.090 0.00 0.00 +0.117 C ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 4.340 -1.849 0.596 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.213 -1.703 -0.419 0.00 0.00 -0.213 NA ATOM 12 C LIG 1 4.690 -1.185 -1.550 0.00 0.00 +0.139 A ATOM 13 CL LIG 1 5.831 -1.008 -2.824 0.00 0.00 -0.061 Cl ATOM 14 C LIG 1 3.365 -0.823 -1.685 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.824 -0.252 -2.950 0.00 0.00 +0.036 C ATOM 16 C LIG 1 2.575 -1.022 -0.572 0.00 0.00 +0.133 A ATOM 17 N LIG 1 3.031 -1.535 0.589 0.00 0.00 -0.209 NA ENDBRANCH 1 16 TORSDOF 1 ENDMDL MODEL 2293 REMARK Name = DCSD002544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 -2.003 0.542 0.00 0.00 +0.103 C ATOM 2 N LIG 1 -1.399 -2.247 1.312 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.172 -1.067 1.732 0.00 0.00 +0.239 C ATOM 4 N LIG 1 -1.744 0.228 1.249 0.00 0.00 -0.194 N ATOM 5 H LIG 1 -2.255 1.061 1.518 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.652 0.390 0.427 0.00 0.00 +0.160 A ATOM 7 N LIG 1 -0.283 1.646 -0.003 0.00 0.00 -0.174 N ATOM 8 H LIG 1 -0.843 2.434 0.307 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.798 1.911 -0.828 0.00 0.00 +0.373 A ATOM 10 O LIG 1 1.097 3.049 -1.191 0.00 0.00 -0.242 OA ATOM 11 N LIG 1 1.522 0.785 -1.215 0.00 0.00 -0.152 N ATOM 12 H LIG 1 2.324 0.937 -1.821 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.248 -0.523 -0.849 0.00 0.00 +0.287 A ATOM 14 O LIG 1 1.912 -1.489 -1.213 0.00 0.00 -0.265 OA ATOM 15 C LIG 1 0.066 -0.680 0.037 0.00 0.00 +0.110 A ENDROOT TORSDOF 0 ENDMDL MODEL 2294 REMARK Name = DCSD002545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.447 0.325 -5.170 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -3.206 0.468 -3.804 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -3.346 -0.628 -2.953 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.727 -1.867 -3.468 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -3.968 -2.010 -4.835 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -3.828 -0.914 -5.686 0.00 0.00 +0.018 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.864 -2.993 -2.553 0.00 0.00 +0.250 C ATOM 8 O LIG 1 -4.973 -3.157 -2.031 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -2.744 -3.806 -2.306 0.00 0.00 -0.273 N ATOM 10 C LIG 1 -1.454 -3.568 -2.949 0.00 0.00 +0.115 C ATOM 11 C LIG 1 -2.795 -4.939 -1.393 0.00 0.00 +0.115 C ENDBRANCH 4 7 BRANCH 5 12 ATOM 12 N LIG 1 -4.353 -3.256 -5.377 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -4.499 -4.029 -4.762 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -4.564 -3.317 -6.352 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 2 15 ATOM 15 C LIG 1 -2.791 1.818 -3.243 0.00 0.00 +0.220 C BRANCH 15 16 ATOM 16 C LIG 1 -3.844 2.383 -2.299 0.00 0.00 +0.332 C ATOM 17 O LIG 1 -4.882 1.818 -1.979 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.470 3.636 -1.897 0.00 0.00 -0.448 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.392 4.310 -1.034 0.00 0.00 +0.209 C ATOM 20 C LIG 1 -3.835 5.673 -0.684 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 21 ATOM 21 C LIG 1 -1.396 1.750 -2.641 0.00 0.00 +0.332 C ATOM 22 O LIG 1 -1.125 2.022 -1.478 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.505 1.331 -3.590 0.00 0.00 -0.448 OA BRANCH 23 24 ATOM 24 C LIG 1 0.852 1.213 -3.152 0.00 0.00 +0.209 C ATOM 25 C LIG 1 1.705 0.743 -4.311 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 2 15 TORSDOF 9 ENDMDL MODEL 2295 REMARK Name = DCSD002546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.461 0.380 0.796 0.00 0.00 +0.342 C ATOM 2 N LIG 1 -0.325 1.263 0.108 0.00 0.00 -0.087 NA ATOM 3 N LIG 1 -0.821 0.610 -0.854 0.00 0.00 -0.084 NA ATOM 4 C LIG 1 -0.328 -0.682 -0.746 0.00 0.00 +0.390 C ATOM 5 O LIG 1 -0.606 -1.588 -1.522 0.00 0.00 -0.241 OA ATOM 6 N LIG 1 0.509 -0.821 0.336 0.00 0.00 -0.135 NA ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.110 0.838 1.881 0.00 0.00 -0.442 OA ATOM 8 C LIG 1 1.903 -0.143 2.535 0.00 0.00 +0.256 C ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 2296 REMARK Name = DCSD002547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.785 0.576 0.331 0.00 0.00 +0.323 C ATOM 2 N LIG 1 -0.458 0.549 0.057 0.00 0.00 -0.231 N ATOM 3 C LIG 1 -1.550 1.500 0.091 0.00 0.00 +0.140 C ATOM 4 C LIG 1 -0.605 -0.912 -0.387 0.00 0.00 +0.371 C ATOM 5 O LIG 1 -1.680 -1.360 -0.745 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 0.654 -1.460 -0.271 0.00 0.00 -0.085 NA ATOM 7 N LIG 1 1.475 -0.584 0.152 0.00 0.00 -0.089 NA ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.378 1.692 0.773 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 2.770 1.548 1.031 0.00 0.00 +0.256 C ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2297 REMARK Name = DCSD002548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 2298 REMARK Name = DCSD002549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.109 -0.902 1.736 0.00 0.00 +0.180 C ATOM 2 N LIG 1 1.482 0.213 2.647 0.00 0.00 -0.147 NA ATOM 3 C LIG 1 2.749 -0.145 3.346 0.00 0.00 +0.128 C ATOM 4 C LIG 1 3.416 -1.138 2.407 0.00 0.00 +0.165 C ATOM 5 C LIG 1 2.245 -1.919 1.829 0.00 0.00 +0.063 C ENDROOT BRANCH 2 6 ATOM 6 S LIG 1 0.252 0.932 3.576 0.00 0.00 +0.046 S ATOM 7 O LIG 1 0.795 2.077 4.281 0.00 0.00 -0.157 OA ATOM 8 O LIG 1 -0.949 1.046 2.771 0.00 0.00 -0.157 OA ATOM 9 C LIG 1 -0.014 -0.360 4.765 0.00 0.00 +0.196 C ENDBRANCH 2 6 BRANCH 1 10 ATOM 10 C LIG 1 0.990 -0.287 0.382 0.00 0.00 +0.333 C ATOM 11 O LIG 1 1.165 0.901 0.151 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 0.661 -1.248 -0.528 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 0.513 -0.793 -1.877 0.00 0.00 +0.209 C ATOM 14 C LIG 1 0.150 -1.970 -2.757 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 4 15 ATOM 15 O LIG 1 4.102 -0.453 1.366 0.00 0.00 -0.225 OA BRANCH 15 16 ATOM 16 S LIG 1 5.637 0.035 1.630 0.00 0.00 +0.096 S ATOM 17 O LIG 1 5.644 1.089 2.624 0.00 0.00 -0.146 OA ATOM 18 O LIG 1 6.500 -1.124 1.732 0.00 0.00 -0.146 OA ATOM 19 C LIG 1 5.894 0.776 0.038 0.00 0.00 +0.210 C ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 6 ENDMDL MODEL 2299 REMARK Name = DCSD002550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.879 0.289 -1.001 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.039 -0.228 0.428 0.00 0.00 +0.000 C ATOM 3 N LIG 1 0.318 -0.036 1.032 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 1.310 0.116 -0.076 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.527 -0.175 -1.356 0.00 0.00 +0.000 C ENDROOT BRANCH 3 6 ATOM 6 S LIG 1 0.753 -1.032 2.343 0.00 0.00 +0.000 S ATOM 7 O LIG 1 2.041 -0.606 2.855 0.00 0.00 +0.000 OA ATOM 8 O LIG 1 -0.390 -1.191 3.219 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 0.993 -2.565 1.480 0.00 0.00 +0.000 C ENDBRANCH 3 6 BRANCH 2 10 ATOM 10 C LIG 1 -2.088 0.543 1.208 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 -1.698 1.905 1.277 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 SI LIG 1 -2.671 3.009 2.085 0.00 0.00 +0.000 Si ATOM 13 C LIG 1 -4.390 3.084 1.325 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.855 2.498 3.890 0.00 0.00 +0.000 C BRANCH 12 15 ATOM 15 C LIG 1 -1.922 4.734 2.043 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -2.842 5.732 2.781 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -1.748 5.205 0.582 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.539 4.731 2.732 0.00 0.00 +0.000 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 19 ATOM 19 C LIG 1 1.097 0.523 -2.578 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 S LIG 1 2.434 -0.390 -3.272 0.00 0.00 +0.000 S ATOM 21 O LIG 1 1.913 -1.644 -3.792 0.00 0.00 +0.000 OA ATOM 22 O LIG 1 3.533 -0.388 -2.320 0.00 0.00 +0.000 OA ATOM 23 C LIG 1 2.933 0.599 -4.664 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 7 ENDMDL MODEL 2300 REMARK Name = DCSD002551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.493 -0.938 3.204 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.261 NA ATOM 3 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.090 C BRANCH 2 4 ATOM 4 C LIG 1 1.751 0.671 1.938 0.00 0.00 +0.100 C BRANCH 4 8 ATOM 5 C LIG 1 4.215 1.102 -1.549 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.948 1.685 -1.513 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.148 1.544 -0.380 0.00 0.00 -0.003 A ATOM 8 C LIG 1 2.614 0.821 0.718 0.00 0.00 -0.006 A ATOM 9 C LIG 1 3.881 0.238 0.683 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.681 0.379 -0.451 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.636 -1.663 3.885 0.00 0.00 +0.189 C ATOM 12 O LIG 1 2.467 -2.315 3.255 0.00 0.00 -0.290 OA BRANCH 11 13 ATOM 13 C LIG 1 1.753 -1.577 5.370 0.00 0.00 +0.039 A ATOM 14 C LIG 1 3.007 -1.647 5.976 0.00 0.00 +0.045 A ATOM 15 C LIG 1 3.116 -1.567 7.365 0.00 0.00 +0.196 A ATOM 16 C LIG 1 1.971 -1.416 8.147 0.00 0.00 +0.042 A ATOM 17 C LIG 1 0.717 -1.346 7.541 0.00 0.00 +0.003 A ATOM 18 C LIG 1 0.608 -1.426 6.152 0.00 0.00 +0.003 A BRANCH 15 19 ATOM 19 O LIG 1 4.340 -1.635 7.956 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 4.253 -1.565 8.920 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 2301 REMARK Name = DCSD002552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.098 -0.451 1.331 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.666 -2.239 0.561 0.00 0.00 +0.196 A ATOM 4 C LIG 1 0.587 -1.665 1.234 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.019 0.123 2.004 0.00 0.00 -0.002 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.494 -3.390 -0.144 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.572 -3.688 -0.083 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 -1.383 0.528 1.720 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -1.647 -0.279 1.257 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.028 -0.833 3.691 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 -1.797 -0.098 4.669 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 -2.523 0.449 4.199 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.434 -0.996 5.629 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 2302 REMARK Name = DCSD002553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.812 -4.416 5.685 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -4.260 -4.210 6.990 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -4.151 -2.947 7.573 0.00 0.00 +0.196 A ATOM 4 C LIG 1 -3.595 -1.891 6.851 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.147 -2.098 5.546 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.256 -3.360 4.963 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -4.587 -2.745 8.846 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -4.946 -3.569 9.214 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -2.568 -0.996 4.794 0.00 0.00 +0.191 C ATOM 10 O LIG 1 -2.466 0.139 5.302 0.00 0.00 -0.290 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.078 -1.227 3.358 0.00 0.00 +0.158 C BRANCH 11 12 ATOM 12 N LIG 1 -1.544 -0.011 2.791 0.00 0.00 -0.208 NA ATOM 13 H LIG 1 -2.268 0.712 2.774 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.065 -0.224 1.427 0.00 0.00 +0.108 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2303 REMARK Name = DCSD002554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.098 -0.451 1.331 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.666 -2.239 0.561 0.00 0.00 +0.196 A ATOM 4 C LIG 1 0.587 -1.665 1.234 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.019 0.123 2.004 0.00 0.00 -0.002 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.494 -3.390 -0.144 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.572 -3.688 -0.083 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 -1.383 0.528 1.720 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -1.647 -0.279 1.257 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.028 -0.833 3.691 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 -1.797 -0.098 4.669 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 -2.523 0.449 4.199 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.434 -0.996 5.629 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 2304 REMARK Name = DCSD002555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.098 -0.451 1.331 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.666 -2.239 0.561 0.00 0.00 +0.196 A ATOM 4 C LIG 1 0.587 -1.665 1.234 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.019 0.123 2.004 0.00 0.00 -0.002 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.494 -3.390 -0.144 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.572 -3.688 -0.083 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 -1.383 0.528 1.720 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -1.647 -0.279 1.257 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.028 -0.833 3.691 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 -1.797 -0.098 4.669 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 -2.523 0.449 4.199 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.434 -0.996 5.629 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 2305 REMARK Name = DCSD002556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.039 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.361 0.113 2.658 0.00 0.00 +0.185 C ATOM 8 O LIG 1 -1.282 0.657 2.017 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 -0.387 0.079 4.187 0.00 0.00 +0.136 C ATOM 10 BR LIG 1 -2.027 0.862 4.876 0.00 0.00 -0.072 Br ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.424 OA BRANCH 11 12 ATOM 12 C LIG 1 3.696 -3.599 2.966 0.00 0.00 +0.322 C ATOM 13 O LIG 1 2.728 -4.263 2.621 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 4.858 -4.143 3.742 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 2306 REMARK Name = DCSD002557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 2307 REMARK Name = DCSD002558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.534 -0.885 0.632 0.00 0.00 +0.174 C ATOM 2 N LIG 1 -0.850 -0.594 -0.763 0.00 0.00 -0.206 NA ATOM 3 H LIG 1 -1.839 -0.709 -0.972 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.396 0.771 -1.030 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.896 0.863 -0.241 0.00 0.00 +0.171 C ATOM 6 C LIG 1 0.669 -0.019 0.983 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.748 -0.482 1.448 0.00 0.00 +0.333 C ATOM 8 O LIG 1 -2.771 -0.013 0.967 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.512 -0.723 2.768 0.00 0.00 -0.448 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.582 -0.386 3.657 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -2.167 -0.711 5.075 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 5 12 ATOM 12 O LIG 1 1.963 0.346 -1.030 0.00 0.00 -0.222 OA ATOM 13 H LIG 1 2.750 0.342 -0.463 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 2308 REMARK Name = DCSD002559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.304 -0.076 0.305 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -2.658 -1.387 0.329 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -3.525 -2.563 0.657 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -1.342 -1.503 0.068 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -0.591 -0.330 -0.241 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -1.200 1.012 -0.244 0.00 0.00 +0.081 A ATOM 7 N LIG 1 -0.423 2.032 -0.471 0.00 0.00 -0.250 NA ATOM 8 C LIG 1 0.894 1.401 -0.724 0.00 0.00 +0.058 C ATOM 9 C LIG 1 1.961 1.908 0.238 0.00 0.00 +0.063 C ATOM 10 C LIG 1 3.220 1.025 0.162 0.00 0.00 +0.079 C ATOM 11 N LIG 1 2.909 -0.390 0.446 0.00 0.00 -0.267 NA ATOM 12 C LIG 1 4.125 -1.201 0.412 0.00 0.00 +0.090 C ATOM 13 C LIG 1 1.899 -0.933 -0.485 0.00 0.00 +0.100 C ATOM 14 C LIG 1 0.687 -0.063 -0.494 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -2.651 1.068 0.044 0.00 0.00 +0.019 A ENDROOT TORSDOF 0 ENDMDL MODEL 2309 REMARK Name = DCSD002560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.910 -0.976 0.177 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.651 -2.134 -0.072 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.050 -3.236 -0.692 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.751 -4.494 -0.981 0.00 0.00 +0.027 A ATOM 5 S LIG 1 4.441 -4.703 -0.953 0.00 0.00 -0.080 S ATOM 6 C LIG 1 4.308 -6.347 -1.411 0.00 0.00 +0.121 A ATOM 7 C LIG 1 2.997 -6.732 -1.584 0.00 0.00 +0.098 A ATOM 8 C LIG 1 2.092 -5.659 -1.338 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.597 -5.701 -1.406 0.00 0.00 +0.033 C ATOM 10 C LIG 1 0.018 -4.325 -1.782 0.00 0.00 +0.031 C ATOM 11 C LIG 1 0.681 -3.168 -1.053 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -0.045 -1.994 -0.809 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.568 -0.906 -0.191 0.00 0.00 -0.000 A ENDROOT BRANCH 7 14 ATOM 14 N LIG 1 2.618 -7.983 -1.940 0.00 0.00 -0.128 N ATOM 15 H LIG 1 3.301 -8.742 -2.062 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.629 -8.252 -2.010 0.00 0.00 +0.000 HD ENDBRANCH 7 14 BRANCH 6 17 ATOM 17 C LIG 1 5.505 -7.112 -1.558 0.00 0.00 +0.349 C ATOM 18 O LIG 1 6.668 -6.681 -1.381 0.00 0.00 -0.244 OA BRANCH 17 19 ATOM 19 O LIG 1 5.257 -8.417 -1.925 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 6.380 -9.287 -2.103 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 6 17 TORSDOF 3 ENDMDL MODEL 2310 REMARK Name = DCSD002562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.660 1.042 -0.656 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -0.022 -0.287 -1.022 0.00 0.00 +0.006 C ATOM 3 C LIG 1 -0.092 -1.004 0.336 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.557 0.121 1.275 0.00 0.00 +0.005 C ATOM 5 C LIG 1 0.121 1.392 0.741 0.00 0.00 +0.001 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.233 -1.624 0.763 0.00 0.00 +0.029 C BRANCH 6 7 ATOM 7 P LIG 1 1.019 -2.873 2.102 0.00 0.00 -0.033 P BRANCH 7 8 ATOM 8 C LIG 1 2.743 -3.425 2.333 0.00 0.00 -0.002 A ATOM 9 C LIG 1 3.791 -2.694 1.773 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.108 -3.116 1.950 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.378 -4.269 2.686 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.331 -5.001 3.246 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.013 -4.579 3.069 0.00 0.00 +0.000 A ENDBRANCH 7 8 BRANCH 7 14 ATOM 14 C LIG 1 0.281 -4.306 1.242 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -1.071 -4.602 1.413 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.635 -5.696 0.757 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.845 -6.495 -0.071 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.507 -6.199 -0.242 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.070 -5.105 0.414 0.00 0.00 +0.000 A ENDBRANCH 7 14 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 2 20 ATOM 20 C LIG 1 -1.385 -0.094 -1.677 0.00 0.00 +0.029 C BRANCH 20 21 ATOM 21 P LIG 1 -2.199 -1.700 -2.077 0.00 0.00 -0.033 P BRANCH 21 22 ATOM 22 C LIG 1 -0.991 -2.413 -3.245 0.00 0.00 -0.002 A ATOM 23 C LIG 1 -0.586 -3.741 -3.105 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.337 -4.286 -3.997 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.854 -3.504 -5.030 0.00 0.00 +0.000 A ATOM 26 C LIG 1 0.449 -2.177 -5.171 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.474 -1.632 -4.278 0.00 0.00 +0.000 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 C LIG 1 -3.563 -1.225 -3.196 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -3.965 0.108 -3.281 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.006 0.470 -4.136 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.646 -0.501 -4.906 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.244 -1.835 -4.821 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.203 -2.196 -3.967 0.00 0.00 +0.000 A ENDBRANCH 21 28 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 4 34 ATOM 34 C LIG 1 -2.071 0.259 1.357 0.00 0.00 +0.029 C BRANCH 34 35 ATOM 35 P LIG 1 -2.606 1.214 2.841 0.00 0.00 -0.033 P BRANCH 35 36 ATOM 36 C LIG 1 -1.961 0.154 4.180 0.00 0.00 -0.002 A ATOM 37 C LIG 1 -1.259 0.723 5.243 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.766 -0.086 6.266 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.974 -1.465 6.226 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.676 -2.034 5.163 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.170 -1.224 4.140 0.00 0.00 +0.000 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -4.401 0.887 2.941 0.00 0.00 -0.002 A ATOM 43 C LIG 1 -5.075 0.352 1.843 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.445 0.103 1.920 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.142 0.388 3.094 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.468 0.923 4.192 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.098 1.172 4.116 0.00 0.00 +0.000 A ENDBRANCH 35 42 ENDBRANCH 34 35 ENDBRANCH 4 34 BRANCH 1 48 ATOM 48 C LIG 1 0.416 2.151 -1.670 0.00 0.00 +0.029 C BRANCH 48 49 ATOM 49 P LIG 1 1.674 3.495 -1.550 0.00 0.00 -0.033 P BRANCH 49 50 ATOM 50 C LIG 1 3.175 2.748 -2.276 0.00 0.00 -0.002 A ATOM 51 C LIG 1 4.410 2.915 -1.650 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.556 2.344 -2.204 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.466 1.606 -3.385 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.231 1.439 -4.011 0.00 0.00 +0.000 A ATOM 55 C LIG 1 3.086 2.010 -3.456 0.00 0.00 +0.000 A ENDBRANCH 49 50 BRANCH 49 59 ATOM 56 C LIG 1 0.278 6.289 -4.947 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -0.657 5.725 -4.079 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -0.235 4.880 -3.053 0.00 0.00 +0.000 A ATOM 59 C LIG 1 1.122 4.600 -2.894 0.00 0.00 -0.002 A ATOM 60 C LIG 1 2.057 5.164 -3.762 0.00 0.00 +0.000 A ATOM 61 C LIG 1 1.635 6.008 -4.788 0.00 0.00 +0.000 A ENDBRANCH 49 59 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 16 ENDMDL MODEL 2311 REMARK Name = DCSD002563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.223 -8.107 -2.965 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.173 -9.268 -3.644 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.356 -9.259 -4.709 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.604 -8.230 -5.149 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 3.678 -7.085 -4.448 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.936 -5.969 -4.829 0.00 0.00 +0.058 A ATOM 7 C LIG 1 3.000 -4.770 -4.113 0.00 0.00 +0.155 A ATOM 8 C LIG 1 3.816 -4.669 -2.992 0.00 0.00 +0.108 A ATOM 9 C LIG 1 4.567 -5.769 -2.589 0.00 0.00 +0.024 A ATOM 10 C LIG 1 4.498 -6.971 -3.314 0.00 0.00 +0.053 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 3.892 -3.478 -2.266 0.00 0.00 -0.172 N ATOM 12 H LIG 1 3.315 -2.703 -2.612 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.658 -3.212 -1.124 0.00 0.00 +0.269 C ATOM 14 O LIG 1 5.413 -3.983 -0.543 0.00 0.00 -0.268 OA BRANCH 13 15 ATOM 15 C LIG 1 4.462 -1.813 -0.645 0.00 0.00 +0.060 C ATOM 16 C LIG 1 5.109 -1.368 0.437 0.00 0.00 +0.005 C ENDBRANCH 13 15 ENDBRANCH 8 11 BRANCH 1 17 ATOM 17 N LIG 1 6.074 -8.067 -1.833 0.00 0.00 -0.194 N ATOM 18 H LIG 1 6.457 -7.147 -1.651 0.00 0.00 +0.000 HD BRANCH 17 20 ATOM 19 C LIG 1 7.735 -8.960 -0.310 0.00 0.00 +0.019 A ATOM 20 C LIG 1 6.485 -9.054 -0.922 0.00 0.00 +0.073 A ATOM 21 C LIG 1 5.644 -10.127 -0.629 0.00 0.00 +0.030 A ATOM 22 C LIG 1 6.053 -11.107 0.276 0.00 0.00 +0.086 A ATOM 23 CL LIG 1 5.011 -12.430 0.632 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 7.303 -11.013 0.888 0.00 0.00 +0.151 A ATOM 25 F LIG 1 7.710 -11.947 1.760 0.00 0.00 -0.203 F ATOM 26 C LIG 1 8.144 -9.940 0.595 0.00 0.00 +0.032 A ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 7 27 ATOM 27 O LIG 1 2.247 -3.704 -4.535 0.00 0.00 -0.474 OA BRANCH 27 28 ATOM 28 C LIG 1 1.024 -4.005 -5.194 0.00 0.00 +0.207 C BRANCH 28 29 ATOM 29 C LIG 1 0.042 -2.866 -4.948 0.00 0.00 +0.065 C BRANCH 29 30 ATOM 30 C LIG 1 -0.243 -2.643 -3.468 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 N LIG 1 -0.801 -3.828 -2.820 0.00 0.00 -0.268 NA ATOM 32 C LIG 1 -0.593 -3.773 -1.366 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -1.193 -5.014 -0.711 0.00 0.00 +0.160 C ATOM 34 O LIG 1 -2.586 -5.110 -1.012 0.00 0.00 -0.351 OA ATOM 35 C LIG 1 -2.796 -5.196 -2.422 0.00 0.00 +0.160 C ATOM 36 C LIG 1 -2.233 -3.961 -3.119 0.00 0.00 +0.105 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9 ENDMDL MODEL 2312 REMARK Name = DCSD002564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.245 -11.728 0.059 0.00 0.00 +0.070 A ATOM 2 C LIG 1 5.684 -12.242 1.228 0.00 0.00 -0.006 A ATOM 3 C LIG 1 6.202 -13.500 1.845 0.00 0.00 +0.032 C ATOM 4 C LIG 1 4.619 -11.581 1.840 0.00 0.00 -0.002 A ATOM 5 C LIG 1 4.116 -10.405 1.283 0.00 0.00 +0.016 A ATOM 6 C LIG 1 4.678 -9.890 0.115 0.00 0.00 +0.075 A ATOM 7 C LIG 1 5.742 -10.552 -0.497 0.00 0.00 +0.033 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 4.166 -8.695 -0.450 0.00 0.00 -0.175 N ATOM 9 H LIG 1 3.391 -8.266 0.049 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.591 -8.026 -1.608 0.00 0.00 +0.269 C ATOM 11 O LIG 1 5.523 -8.426 -2.320 0.00 0.00 -0.268 OA BRANCH 10 12 ATOM 12 C LIG 1 3.883 -6.790 -1.901 0.00 0.00 +0.055 A ATOM 13 C LIG 1 3.304 -6.056 -0.865 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.625 -4.871 -1.145 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.524 -4.419 -2.461 0.00 0.00 -0.006 A ATOM 16 C LIG 1 3.102 -5.152 -3.497 0.00 0.00 -0.003 A ATOM 17 C LIG 1 3.781 -6.338 -3.217 0.00 0.00 +0.004 A BRANCH 15 18 ATOM 18 C LIG 1 1.793 -3.142 -2.763 0.00 0.00 +0.099 C BRANCH 18 19 ATOM 19 N LIG 1 2.711 -2.043 -3.058 0.00 0.00 -0.267 NA ATOM 20 C LIG 1 3.307 -1.516 -1.824 0.00 0.00 +0.090 C ATOM 21 C LIG 1 4.269 -0.364 -2.132 0.00 0.00 +0.090 C ATOM 22 N LIG 1 3.583 0.706 -2.868 0.00 0.00 -0.269 NA ATOM 23 C LIG 1 4.502 1.804 -3.164 0.00 0.00 +0.090 C ATOM 24 C LIG 1 2.986 0.180 -4.101 0.00 0.00 +0.090 C ATOM 25 C LIG 1 2.025 -0.974 -3.792 0.00 0.00 +0.090 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 1 26 ATOM 26 N LIG 1 7.324 -12.384 -0.573 0.00 0.00 -0.189 N ATOM 27 H LIG 1 7.321 -13.390 -0.438 0.00 0.00 +0.000 HD BRANCH 26 30 ATOM 28 C LIG 1 9.738 -10.554 -2.429 0.00 0.00 +0.091 A ATOM 29 N LIG 1 8.598 -10.653 -1.655 0.00 0.00 -0.223 NA ATOM 30 C LIG 1 8.398 -11.916 -1.352 0.00 0.00 +0.183 A ATOM 31 S LIG 1 9.542 -13.040 -1.966 0.00 0.00 -0.049 S ATOM 32 C LIG 1 10.384 -11.741 -2.704 0.00 0.00 +0.057 A BRANCH 28 37 ATOM 33 C LIG 1 9.817 -7.032 -3.644 0.00 0.00 +0.021 A ATOM 34 C LIG 1 11.186 -6.908 -3.822 0.00 0.00 +0.099 A ATOM 35 N LIG 1 12.074 -7.896 -3.572 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 11.562 -9.063 -3.121 0.00 0.00 +0.100 A ATOM 37 C LIG 1 10.211 -9.288 -2.910 0.00 0.00 +0.037 A ATOM 38 C LIG 1 9.329 -8.248 -3.180 0.00 0.00 +0.005 A ENDBRANCH 28 37 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 7 ENDMDL MODEL 2313 REMARK Name = DCSD002565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.339 -1.423 0.827 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -1.367 -0.204 1.688 0.00 0.00 +0.269 C ATOM 3 O LIG 1 -1.978 -0.116 2.744 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.684 1.125 1.152 0.00 0.00 -0.293 N ATOM 5 C LIG 1 -1.041 2.349 1.907 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.086 1.016 0.114 0.00 0.00 +0.066 A ATOM 7 C LIG 1 0.522 -0.318 -0.486 0.00 0.00 +0.066 A ATOM 8 C LIG 1 1.671 -0.282 -1.404 0.00 0.00 +0.062 A ATOM 9 CL LIG 1 2.530 -1.720 -1.854 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 2.148 0.881 -1.874 0.00 0.00 +0.012 A ATOM 11 C LIG 1 1.556 2.138 -1.517 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.608 2.238 -0.581 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -0.184 -1.416 -0.127 0.00 0.00 +0.207 C ENDROOT BRANCH 1 15 ATOM 14 N LIG 1 -3.378 -2.713 0.300 0.00 0.00 -0.255 N ATOM 15 C LIG 1 -2.590 -1.579 0.020 0.00 0.00 +0.261 C ATOM 16 O LIG 1 -2.860 -0.698 -0.800 0.00 0.00 -0.269 OA BRANCH 14 20 ATOM 17 C LIG 1 -3.170 -4.673 4.052 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.856 -5.369 2.884 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -2.925 -4.723 1.649 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -3.307 -3.384 1.582 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -3.620 -2.689 2.751 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -3.551 -3.334 3.986 0.00 0.00 +0.001 A ENDBRANCH 14 20 BRANCH 14 23 ATOM 23 C LIG 1 -4.236 -3.334 -0.721 0.00 0.00 +0.099 C ATOM 24 C LIG 1 -5.602 -2.737 -0.711 0.00 0.00 +0.024 C ENDBRANCH 14 23 ENDBRANCH 1 15 BRANCH 13 25 ATOM 25 O LIG 1 0.063 -2.689 -0.610 0.00 0.00 -0.286 OA ATOM 26 H LIG 1 -0.560 -3.307 -0.219 0.00 0.00 +0.000 HD ENDBRANCH 13 25 TORSDOF 4 ENDMDL MODEL 2314 REMARK Name = DCSD002567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.795 1.143 -2.123 0.00 0.00 +0.080 C ATOM 2 N LIG 1 5.392 2.285 -2.186 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 4.712 3.432 -1.621 0.00 0.00 +0.210 C ATOM 4 C LIG 1 3.599 3.787 -2.575 0.00 0.00 +0.254 C ATOM 5 O LIG 1 3.724 4.770 -3.309 0.00 0.00 -0.272 OA ATOM 6 N LIG 1 2.455 2.983 -2.519 0.00 0.00 -0.255 N ATOM 7 C LIG 1 2.358 1.776 -1.742 0.00 0.00 +0.055 A ATOM 8 C LIG 1 1.110 1.396 -1.209 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.972 0.258 -0.411 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.076 -0.535 -0.132 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 1.911 -1.928 0.863 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 3.316 -0.202 -0.670 0.00 0.00 +0.014 A ATOM 13 C LIG 1 3.459 0.931 -1.491 0.00 0.00 +0.032 A ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 7.403 -1.499 -2.842 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.746 -0.410 -2.267 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.494 -0.021 -2.741 0.00 0.00 +0.045 A ATOM 17 C LIG 1 4.897 -0.721 -3.790 0.00 0.00 +0.141 A ATOM 18 F LIG 1 3.693 -0.356 -4.255 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.554 -1.809 -4.365 0.00 0.00 +0.030 A ATOM 20 C LIG 1 6.806 -2.198 -3.891 0.00 0.00 +0.002 A ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 1.265 3.431 -3.243 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 0.825 2.430 -4.297 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 -0.332 2.884 -5.021 0.00 0.00 -0.130 NA ATOM 24 H LIG 1 -0.417 3.862 -5.248 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -0.933 2.206 -5.463 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 2315 REMARK Name = DCSD002568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.098 A ATOM 2 N LIG 1 0.520 -1.316 4.627 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 0.419 -1.346 5.975 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.490 -1.171 6.836 0.00 0.00 +0.022 A ATOM 5 C LIG 1 2.744 -0.951 6.279 0.00 0.00 +0.021 A ATOM 6 C LIG 1 2.888 -0.914 4.897 0.00 0.00 +0.107 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.887 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.661 0.143 0.596 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.617 0.122 1.990 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 11 C LIG 1 2.026 -2.259 1.967 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.069 -2.238 0.573 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 6 13 ATOM 13 N LIG 1 4.157 -0.693 4.329 0.00 0.00 -0.127 N ATOM 14 H LIG 1 4.244 -0.620 3.334 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.939 -0.517 4.930 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 2316 REMARK Name = DCSD002569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.087 A ATOM 2 N LIG 1 2.340 -0.021 4.688 0.00 0.00 -0.243 NA ATOM 3 C LIG 1 2.336 0.024 6.039 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.777 -0.955 6.846 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.185 -2.049 6.227 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.169 -2.131 4.839 0.00 0.00 +0.052 A ATOM 7 BR LIG 1 0.356 -3.632 4.019 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 2317 REMARK Name = DCSD002570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.031 -2.222 -0.085 0.00 0.00 +0.092 A ATOM 8 N LIG 1 5.293 -2.264 0.475 0.00 0.00 -0.202 NA ATOM 9 C LIG 1 6.112 -2.855 -0.366 0.00 0.00 +0.311 A ATOM 10 S LIG 1 5.432 -3.383 -1.851 0.00 0.00 -0.024 S ATOM 11 O LIG 1 7.284 -3.018 -0.112 0.00 0.00 -0.258 OA ATOM 12 C LIG 1 3.910 -2.779 -1.340 0.00 0.00 +0.059 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O LIG 1 -0.288 0.075 2.613 0.00 0.00 -0.454 OA BRANCH 13 17 ATOM 14 C LIG 1 -4.127 -0.747 1.192 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.776 0.558 1.538 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -2.493 0.833 2.012 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.561 -0.198 2.140 0.00 0.00 +0.145 A ATOM 18 C LIG 1 -1.913 -1.503 1.795 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -3.195 -1.778 1.321 0.00 0.00 +0.003 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2318 REMARK Name = DCSD002571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.298 -1.177 1.779 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.176 -0.994 0.401 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.287 -2.084 -0.462 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.522 -3.358 0.056 0.00 0.00 +0.172 A ATOM 5 O LIG 1 0.641 -4.386 -0.843 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 1.215 -5.552 -0.246 0.00 0.00 +0.253 C ATOM 7 C LIG 1 0.554 -5.839 1.088 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.815 -4.776 2.008 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 0.617 -3.546 1.437 0.00 0.00 +0.172 A ATOM 10 C LIG 1 0.520 -2.453 2.299 0.00 0.00 +0.040 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.057 0.320 -0.130 0.00 0.00 +0.092 A ATOM 12 N LIG 1 0.398 0.685 -1.382 0.00 0.00 -0.202 NA ATOM 13 C LIG 1 0.049 1.931 -1.614 0.00 0.00 +0.311 A ATOM 14 S LIG 1 -0.829 2.723 -0.371 0.00 0.00 -0.024 S ATOM 15 O LIG 1 0.330 2.492 -2.649 0.00 0.00 -0.258 OA ATOM 16 C LIG 1 -0.745 1.290 0.568 0.00 0.00 +0.059 A ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 2319 REMARK Name = DCSD002572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.031 -2.221 -0.085 0.00 0.00 +0.092 A ATOM 9 N LIG 1 4.725 -3.294 0.441 0.00 0.00 -0.202 NA ATOM 10 C LIG 1 5.683 -3.631 -0.393 0.00 0.00 +0.311 A ATOM 11 S LIG 1 5.808 -2.700 -1.830 0.00 0.00 -0.024 S ATOM 12 O LIG 1 6.439 -4.547 -0.163 0.00 0.00 -0.258 OA ATOM 13 C LIG 1 4.471 -1.761 -1.308 0.00 0.00 +0.059 A ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 2320 REMARK Name = DCSD002573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.031 -2.221 -0.085 0.00 0.00 +0.092 A ATOM 8 N LIG 1 5.293 -2.264 0.475 0.00 0.00 -0.202 NA ATOM 9 C LIG 1 6.112 -2.853 -0.368 0.00 0.00 +0.311 A ATOM 10 S LIG 1 5.432 -3.381 -1.852 0.00 0.00 -0.024 S ATOM 11 O LIG 1 7.284 -3.016 -0.113 0.00 0.00 -0.258 OA ATOM 12 C LIG 1 3.910 -2.778 -1.341 0.00 0.00 +0.059 A ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 S LIG 1 -0.614 0.249 2.815 0.00 0.00 -0.113 S ATOM 14 C LIG 1 -1.227 -1.204 3.697 0.00 0.00 +0.074 C ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 2321 REMARK Name = DCSD002574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.221 -0.085 0.00 0.00 +0.080 A ATOM 2 N LIG 1 4.126 -3.575 -0.329 0.00 0.00 -0.246 N ATOM 3 N LIG 1 5.380 -3.734 -1.040 0.00 0.00 -0.162 N ATOM 4 H LIG 1 5.702 -4.644 -1.346 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 6.009 -2.515 -1.212 0.00 0.00 +0.182 A ATOM 6 C LIG 1 5.187 -1.544 -0.623 0.00 0.00 +0.046 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.805 -1.195 -0.106 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.958 -1.494 1.996 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.880 -0.920 2.669 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -0.567 0.222 2.787 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.726 -0.621 0.567 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 5 14 ATOM 14 C LIG 1 7.343 -2.278 -1.910 0.00 0.00 +0.407 C ATOM 15 O LIG 1 7.752 -1.084 -1.964 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 7.929 -3.296 -2.376 0.00 0.00 -0.239 OA ENDBRANCH 5 14 BRANCH 2 17 ATOM 17 C LIG 1 3.218 -4.621 0.019 0.00 0.00 +0.155 C BRANCH 17 18 ATOM 18 C LIG 1 2.043 -4.605 -0.919 0.00 0.00 +0.013 A ATOM 19 C LIG 1 0.738 -4.443 -0.455 0.00 0.00 +0.056 A ATOM 20 CL LIG 1 0.401 -4.249 1.227 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -0.327 -4.436 -1.356 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -0.086 -4.592 -2.721 0.00 0.00 +0.059 A ATOM 23 CL LIG 1 -1.400 -4.582 -3.833 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 1.219 -4.754 -3.186 0.00 0.00 +0.011 A ATOM 25 C LIG 1 2.284 -4.761 -2.284 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 4 ENDMDL MODEL 2322 REMARK Name = DCSD002575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.105 C ATOM 2 N LIG 1 4.584 -1.761 -1.179 0.00 0.00 -0.148 NA ATOM 3 N LIG 1 5.658 -2.624 -1.559 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 5.714 -3.571 -0.682 0.00 0.00 +0.180 C ATOM 5 C LIG 1 4.702 -3.481 0.395 0.00 0.00 +0.048 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.428 -2.226 1.769 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 8 C LIG 1 2.336 -0.462 0.121 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.257 0.111 0.794 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 -0.698 0.292 2.868 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 1.349 -1.653 2.443 0.00 0.00 +0.007 A ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 C LIG 1 6.701 -4.665 -0.732 0.00 0.00 +0.361 C ATOM 14 O LIG 1 7.168 -5.095 -1.769 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 6.960 -5.063 0.537 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 7.909 -6.128 0.654 0.00 0.00 +0.209 C ATOM 17 C LIG 1 8.095 -6.462 2.119 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2323 REMARK Name = DCSD002576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.677 -0.073 0.654 0.00 0.00 -0.246 N ATOM 2 N LIG 1 -1.043 -0.185 -0.743 0.00 0.00 -0.162 NA ATOM 3 C LIG 1 0.108 -0.041 -1.311 0.00 0.00 +0.178 C ATOM 4 C LIG 1 1.282 0.154 -0.436 0.00 0.00 +0.046 C ATOM 5 C LIG 1 0.581 0.136 0.875 0.00 0.00 +0.080 C ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 1.278 0.349 2.149 0.00 0.00 +0.017 A ATOM 7 C LIG 1 0.916 1.414 2.973 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.579 1.616 4.184 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.604 0.753 4.570 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 3.502 1.027 6.210 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 2.967 -0.312 3.746 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.304 -0.514 2.535 0.00 0.00 +0.002 A ENDBRANCH 5 6 BRANCH 3 13 ATOM 13 C LIG 1 0.260 -0.075 -2.781 0.00 0.00 +0.361 C ATOM 14 O LIG 1 -0.292 0.710 -3.523 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 1.089 -1.097 -3.096 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 1.337 -1.261 -4.496 0.00 0.00 +0.209 C ATOM 17 C LIG 1 2.274 -2.433 -4.696 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 3 13 BRANCH 1 18 ATOM 18 C LIG 1 -1.791 -0.264 1.593 0.00 0.00 +0.154 C BRANCH 18 22 ATOM 19 C LIG 1 -2.114 -4.431 2.554 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.306 -3.598 3.327 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.201 -2.242 3.014 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -1.904 -1.721 1.929 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.713 -2.554 1.156 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -2.818 -3.910 1.469 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2324 REMARK Name = DCSD002577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.105 C ATOM 2 N LIG 1 4.584 -1.761 -1.179 0.00 0.00 -0.148 NA ATOM 3 N LIG 1 5.659 -2.624 -1.558 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 5.715 -3.571 -0.681 0.00 0.00 +0.180 C ATOM 5 C LIG 1 4.702 -3.481 0.396 0.00 0.00 +0.048 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.427 -2.226 1.769 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 8 C LIG 1 2.336 -0.463 0.120 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.256 0.110 0.793 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.763 -0.485 1.954 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.569 0.222 2.783 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 1.348 -1.653 2.442 0.00 0.00 +0.011 A ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 C LIG 1 6.702 -4.664 -0.731 0.00 0.00 +0.361 C ATOM 14 O LIG 1 7.170 -5.093 -1.768 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 6.961 -5.062 0.538 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 7.910 -6.126 0.656 0.00 0.00 +0.209 C ATOM 17 C LIG 1 8.097 -6.460 2.121 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2325 REMARK Name = DCSD002578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.505 1.915 -0.878 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.617 2.515 0.035 0.00 0.00 -0.004 A ATOM 3 C LIG 1 0.345 1.751 0.701 0.00 0.00 -0.015 A ATOM 4 C LIG 1 1.278 2.397 1.663 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.382 0.398 0.424 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.254 -0.626 0.953 0.00 0.00 +0.348 C ATOM 7 O LIG 1 0.854 -1.782 0.339 0.00 0.00 -0.386 OA ATOM 8 C LIG 1 -0.188 -1.599 -0.529 0.00 0.00 +0.348 C ATOM 9 O LIG 1 -0.744 -2.440 -1.206 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 2.149 -0.500 1.763 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -0.484 -0.185 -0.465 0.00 0.00 +0.082 A ATOM 12 C LIG 1 -1.444 0.544 -1.138 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 2326 REMARK Name = DCSD002579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.096 S ATOM 2 O LIG 1 -1.784 0.326 1.973 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.649 -0.524 4.044 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.785 -1.658 1.678 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.772 -1.502 0.292 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.727 -0.813 -0.323 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.694 -0.280 0.448 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.707 -0.436 1.834 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.752 -1.125 2.449 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 3.816 -2.041 -0.488 0.00 0.00 -0.128 N ATOM 11 H LIG 1 3.820 -1.881 -1.475 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.584 -2.492 -0.032 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.058 N ATOM 14 H LIG 1 0.543 1.907 4.025 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.428 2.644 2.073 0.00 0.00 +0.258 A ATOM 16 N LIG 1 -0.520 3.054 1.209 0.00 0.00 -0.215 NA ATOM 17 C LIG 1 -0.073 3.832 0.201 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -1.090 4.308 -0.781 0.00 0.00 +0.052 C ATOM 19 C LIG 1 1.248 4.195 0.041 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.121 3.709 0.993 0.00 0.00 +0.064 A ATOM 21 C LIG 1 3.570 4.050 0.904 0.00 0.00 +0.052 C ATOM 22 N LIG 1 1.743 2.928 2.027 0.00 0.00 -0.215 NA ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2327 REMARK Name = DCSD002581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.566 0.224 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.080 C ATOM 9 N LIG 1 5.228 -2.244 0.486 0.00 0.00 -0.145 NA ATOM 10 C LIG 1 3.813 -2.822 -1.486 0.00 0.00 +0.054 C BRANCH 9 11 ATOM 11 N LIG 1 6.261 -2.797 -0.260 0.00 0.00 -0.006 N ATOM 12 H LIG 1 7.210 -2.882 0.076 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 6.054 -3.161 -1.182 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2328 REMARK Name = DCSD002582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.101 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.857 -0.275 3.632 0.00 0.00 +0.126 C ATOM 8 S LIG 1 2.789 0.461 5.136 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 4.065 -0.552 3.030 0.00 0.00 -0.120 N ATOM 10 H LIG 1 4.941 -0.338 3.494 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.132 -0.988 2.116 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 5 7 TORSDOF 2 ENDMDL MODEL 2329 REMARK Name = DCSD002583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.770 -1.105 4.037 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 2.867 -1.731 4.698 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 1 11 ATOM 11 C LIG 1 4.073 -2.246 -0.112 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 C LIG 1 3.806 -3.663 -0.401 0.00 0.00 +0.078 C ATOM 13 N LIG 1 3.596 -4.782 -0.628 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2330 REMARK Name = DCSD002584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.463 C ATOM 8 N LIG 1 3.795 -2.727 -1.291 0.00 0.00 +0.216 NA BRANCH 7 9 ATOM 9 N LIG 1 5.332 -2.284 0.453 0.00 0.00 +0.221 N ATOM 10 H LIG 1 6.107 -2.687 -0.062 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 5.546 -1.889 1.361 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 O LIG 1 4.938 -3.276 -1.881 0.00 0.00 -0.011 OA ATOM 13 H LIG 1 4.587 -3.589 -2.731 0.00 0.00 +0.000 HD ENDBRANCH 8 12 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.405 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.543 1.462 2.420 0.00 0.00 +0.575 C ATOM 16 F LIG 1 -1.428 1.659 1.419 0.00 0.00 -0.133 F ATOM 17 F LIG 1 -1.079 1.968 3.554 0.00 0.00 -0.133 F ATOM 18 F LIG 1 0.598 2.135 2.163 0.00 0.00 -0.133 F ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 2331 REMARK Name = DCSD002585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.199 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 3 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.064 C BRANCH 8 12 ATOM 9 C LIG 1 4.362 0.128 -0.762 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.907 1.410 -0.976 0.00 0.00 +0.035 A ATOM 11 S LIG 1 2.252 1.581 -0.571 0.00 0.00 -0.091 S ATOM 12 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 +0.009 A ATOM 13 C LIG 1 3.338 -0.727 -0.260 0.00 0.00 +0.003 A ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2332 REMARK Name = DCSD002586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.548 -0.502 -1.778 0.00 0.00 +0.167 S ATOM 2 O LIG 1 -1.170 -1.902 -1.705 0.00 0.00 -0.132 OA ATOM 3 O LIG 1 -2.933 -0.141 -2.015 0.00 0.00 -0.132 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.545 0.244 -2.953 0.00 0.00 -0.024 N ATOM 5 H LIG 1 -0.891 1.113 -3.380 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.734 -0.236 -3.394 0.00 0.00 +0.368 C ATOM 7 O LIG 1 1.225 -1.266 -2.950 0.00 0.00 -0.247 OA ATOM 8 N LIG 1 1.284 0.598 -4.352 0.00 0.00 -0.123 N ATOM 9 H LIG 1 0.732 1.415 -4.602 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 2.518 0.454 -5.027 0.00 0.00 +0.250 A ATOM 11 N LIG 1 2.830 1.410 -5.922 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 4.015 1.242 -6.545 0.00 0.00 +0.232 A ATOM 13 C LIG 1 4.865 0.181 -6.303 0.00 0.00 +0.115 A ATOM 14 C LIG 1 4.429 -0.730 -5.363 0.00 0.00 +0.232 A ATOM 15 N LIG 1 3.257 -0.625 -4.703 0.00 0.00 -0.177 NA BRANCH 12 16 ATOM 16 O LIG 1 4.377 2.192 -7.463 0.00 0.00 -0.456 OA ATOM 17 C LIG 1 3.462 3.262 -7.670 0.00 0.00 +0.254 C ENDBRANCH 12 16 BRANCH 14 18 ATOM 18 O LIG 1 5.215 -1.812 -5.067 0.00 0.00 -0.456 OA ATOM 19 C LIG 1 4.716 -2.719 -4.090 0.00 0.00 +0.254 C ENDBRANCH 14 18 ENDBRANCH 8 10 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -0.977 0.259 -0.336 0.00 0.00 -0.081 N ATOM 21 H LIG 1 0.021 0.104 -0.139 0.00 0.00 +0.000 HD BRANCH 20 25 ATOM 22 C LIG 1 -2.258 4.229 0.366 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.941 3.988 -0.027 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -0.512 2.681 -0.261 0.00 0.00 +0.070 A ATOM 25 C LIG 1 -1.399 1.616 -0.101 0.00 0.00 +0.097 A ATOM 26 C LIG 1 -2.715 1.858 0.292 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -3.145 3.164 0.525 0.00 0.00 +0.001 A BRANCH 24 28 ATOM 28 C LIG 1 0.870 2.461 -0.669 0.00 0.00 +0.250 C ATOM 29 O LIG 1 1.098 2.454 -1.885 0.00 0.00 -0.270 OA ATOM 30 N LIG 1 1.846 2.257 0.321 0.00 0.00 -0.273 N ATOM 31 C LIG 1 1.523 2.275 1.746 0.00 0.00 +0.115 C ATOM 32 C LIG 1 3.244 2.015 -0.006 0.00 0.00 +0.115 C ENDBRANCH 24 28 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 2333 REMARK Name = DCSD002587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.011 -0.619 -1.798 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.254 -1.667 -2.688 0.00 0.00 +0.008 A ATOM 3 C LIG 1 0.667 -2.916 -2.464 0.00 0.00 +0.094 A ATOM 4 C LIG 1 0.905 -4.037 -3.383 0.00 0.00 +0.350 A ATOM 5 O LIG 1 0.301 -5.222 -3.101 0.00 0.00 -0.371 OA ATOM 6 C LIG 1 -0.511 -5.419 -2.012 0.00 0.00 +0.443 A ATOM 7 O LIG 1 -1.026 -6.521 -1.819 0.00 0.00 -0.221 OA ATOM 8 N LIG 1 -0.723 -4.358 -1.161 0.00 0.00 -0.174 N ATOM 9 H LIG 1 -1.322 -4.492 -0.350 0.00 0.00 +0.000 HD ATOM 10 O LIG 1 1.623 -3.899 -4.366 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -0.151 -3.108 -1.363 0.00 0.00 +0.094 A ATOM 12 C LIG 1 -0.397 -2.064 -0.470 0.00 0.00 +0.019 A ATOM 13 C LIG 1 0.187 -0.817 -0.691 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 2334 REMARK Name = DCSD002588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.562 0.407 0.725 0.00 0.00 +0.000 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.406 -2.122 -1.238 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.605 -1.814 -2.159 0.00 0.00 +0.000 A ATOM 4 N LIG 1 -1.423 -0.874 -1.560 0.00 0.00 +0.000 N ATOM 5 H LIG 1 -2.249 -0.433 -1.947 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -0.953 -0.552 -0.226 0.00 0.00 +0.000 N ATOM 7 C LIG 1 0.171 -1.332 -0.054 0.00 0.00 +0.000 A BRANCH 3 8 ATOM 8 N LIG 1 -0.850 -2.288 -3.451 0.00 0.00 +1.000 N ATOM 9 O LIG 1 -1.844 -1.855 -4.104 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -0.077 -3.149 -3.963 0.00 0.00 -1.000 OA ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 -1.231 1.829 0.303 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 O LIG 1 0.177 2.013 0.309 0.00 0.00 +0.000 OA BRANCH 12 13 ATOM 13 SI LIG 1 0.822 3.501 -0.120 0.00 0.00 +0.000 Si ATOM 14 C LIG 1 0.325 3.979 -1.871 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.184 4.834 1.049 0.00 0.00 +0.000 C BRANCH 13 16 ATOM 16 C LIG 1 2.700 3.486 -0.014 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.268 4.862 -0.426 0.00 0.00 +0.000 C ATOM 18 C LIG 1 3.278 2.407 -0.957 0.00 0.00 +0.000 C ATOM 19 C LIG 1 3.149 3.175 1.431 0.00 0.00 +0.000 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 2335 REMARK Name = DCSD002589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 BR LIG 1 4.261 -2.448 3.031 0.00 0.00 -0.048 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.568 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.998 -2.202 -0.106 0.00 0.00 -0.128 N ATOM 10 H LIG 1 4.721 -2.671 0.399 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.969 -2.209 -1.104 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 2336 REMARK Name = DCSD002590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.138 C ATOM 2 C LIG 1 0.574 -1.140 -1.817 0.00 0.00 +0.101 C ATOM 3 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.217 NA ATOM 4 H LIG 1 0.300 0.746 -2.743 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.775 0.476 -1.245 0.00 0.00 +0.101 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.578 -1.358 0.521 0.00 0.00 +0.367 C ATOM 7 O LIG 1 1.172 -2.553 0.556 0.00 0.00 -0.246 OA ATOM 8 O LIG 1 2.490 -0.792 1.187 0.00 0.00 -0.246 OA ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 2337 REMARK Name = DCSD002591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 BR LIG 1 4.325 -2.374 -0.445 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 5 I LIG 1 4.470 -2.558 3.108 0.00 0.00 -0.042 I ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 7 BR LIG 1 1.603 -1.039 4.571 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.141 A ATOM 10 F LIG 1 -0.189 0.107 -0.131 0.00 0.00 -0.204 F ENDROOT TORSDOF 0 ENDMDL MODEL 2338 REMARK Name = DCSD002592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.955 -2.270 2.745 0.00 0.00 +0.085 A ATOM 2 N LIG 1 3.566 -3.185 3.660 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 4.550 -3.780 4.371 0.00 0.00 +0.239 A ATOM 4 C LIG 1 5.899 -3.503 4.211 0.00 0.00 +0.324 A ATOM 5 C LIG 1 6.260 -2.555 3.260 0.00 0.00 +0.080 A ATOM 6 C LIG 1 5.276 -1.922 2.509 0.00 0.00 +0.026 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.797 -1.183 -0.107 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.833 -1.777 0.614 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 10 C LIG 1 1.887 -0.933 2.670 0.00 0.00 +0.141 A ATOM 11 F LIG 1 1.917 -0.801 4.004 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.851 -0.339 1.950 0.00 0.00 +0.030 A ATOM 13 C LIG 1 0.806 -0.464 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 N LIG 1 4.169 -4.744 5.338 0.00 0.00 -0.101 N ATOM 15 H LIG 1 3.205 -4.981 5.425 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 4.880 -5.228 5.840 0.00 0.00 +0.000 HD ENDBRANCH 3 14 BRANCH 4 17 ATOM 17 N LIG 1 6.908 -4.148 4.976 0.00 0.00 +0.084 N ATOM 18 O LIG 1 7.410 -5.212 4.543 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 7.267 -3.635 6.063 0.00 0.00 -0.576 OA ENDBRANCH 4 17 TORSDOF 3 ENDMDL MODEL 2339 REMARK Name = DCSD002593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.081 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.324 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.240 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 6 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.040 0.149 -0.302 0.00 0.00 +0.084 N ATOM 9 O LIG 1 -0.686 1.222 -0.365 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 0.380 -0.439 -1.327 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 -1.820 -1.688 0.899 0.00 0.00 -0.101 N ATOM 12 H LIG 1 -2.463 -2.300 1.350 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.027 -1.253 0.027 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2340 REMARK Name = DCSD002594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 4.451 0.697 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.978 5.525 0.361 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.063 3.204 0.454 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -2.369 3.107 -0.199 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -2.305 2.180 -1.420 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.718 0.815 -1.029 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -0.367 0.977 -0.333 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.466 1.927 0.858 0.00 0.00 +0.097 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.716 4.356 1.357 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 1.378 5.593 1.644 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.678 6.303 0.324 0.00 0.00 +0.044 C ATOM 12 C LIG 1 2.674 5.261 2.381 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.462 6.443 2.524 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 C LIG 1 -3.685 2.017 -2.049 0.00 0.00 +0.184 C BRANCH 14 15 ATOM 15 O LIG 1 -3.558 1.223 -3.214 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -4.447 1.132 -3.597 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2341 REMARK Name = DCSD002595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 4.451 0.697 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.978 5.525 0.361 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.063 3.204 0.454 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -2.369 3.107 -0.199 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -2.305 2.180 -1.420 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.718 0.815 -1.029 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -0.367 0.977 -0.333 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.466 1.927 0.858 0.00 0.00 +0.097 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.716 4.356 1.357 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 1.378 5.593 1.644 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.678 6.303 0.324 0.00 0.00 +0.044 C ATOM 12 C LIG 1 2.674 5.261 2.381 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.462 6.443 2.524 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 C LIG 1 -3.685 2.017 -2.049 0.00 0.00 +0.184 C BRANCH 14 15 ATOM 15 O LIG 1 -3.558 1.223 -3.214 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -4.447 1.132 -3.597 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2342 REMARK Name = DCSD002596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.034 -0.228 0.710 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.959 -0.300 1.771 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.321 -0.166 2.997 0.00 0.00 +0.040 A ATOM 4 C LIG 1 0.909 0.024 3.231 0.00 0.00 +0.104 A ATOM 5 N LIG 1 0.691 0.109 4.555 0.00 0.00 -0.148 NA ATOM 6 N LIG 1 1.911 -0.022 5.111 0.00 0.00 -0.146 N ATOM 7 H LIG 1 1.977 0.014 6.120 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.008 0.092 2.152 0.00 0.00 +0.021 A ATOM 9 C LIG 1 2.930 -0.190 4.219 0.00 0.00 +0.124 A ATOM 10 C LIG 1 0.627 -0.041 0.890 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 2343 REMARK Name = DCSD002597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.046 A ATOM 3 BR LIG 1 4.255 -2.445 3.046 0.00 0.00 -0.048 Br ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 4.007 -2.207 -0.127 0.00 0.00 +0.101 C ATOM 10 N LIG 1 4.887 -2.673 -0.723 0.00 0.00 -0.191 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 2344 REMARK Name = DCSD002598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.035 1.990 -0.151 0.00 0.00 +0.031 A ATOM 2 C LIG 1 0.996 1.165 -1.342 0.00 0.00 +0.140 A ATOM 3 F LIG 1 1.583 1.647 -2.457 0.00 0.00 -0.204 F ATOM 4 C LIG 1 0.405 -0.038 -1.359 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.204 -0.508 -0.155 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.193 0.291 1.083 0.00 0.00 +0.081 A ATOM 7 N LIG 1 -0.772 -0.217 2.130 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 -1.271 -1.528 1.645 0.00 0.00 +0.095 C ATOM 9 C LIG 1 -0.862 -1.609 0.206 0.00 0.00 -0.000 C ATOM 10 C LIG 1 0.483 1.609 1.013 0.00 0.00 +0.021 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.199 -2.802 -0.614 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 C LIG 1 -2.707 -3.013 -0.681 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 N LIG 1 -3.025 -4.177 -1.476 0.00 0.00 -0.131 NA ATOM 14 H LIG 1 -2.425 -4.980 -1.419 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.931 -4.239 -1.903 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 TORSDOF 3 ENDMDL MODEL 2345 REMARK Name = DCSD002599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.195 -1.915 4.850 0.00 0.00 +0.130 NA ATOM 2 F LIG 1 3.171 -3.266 4.601 0.00 0.00 -0.086 F ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 1.747 -1.102 4.421 0.00 0.00 +0.107 S ATOM 4 O LIG 1 0.657 -2.068 4.418 0.00 0.00 -0.149 OA ATOM 5 O LIG 1 1.627 0.102 5.233 0.00 0.00 -0.149 OA BRANCH 3 9 ATOM 6 C LIG 1 2.471 0.114 0.111 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.287 -1.230 0.435 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.064 -1.604 1.760 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.024 -0.634 2.761 0.00 0.00 +0.126 A ATOM 10 C LIG 1 2.208 0.710 2.438 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.431 1.084 1.113 0.00 0.00 +0.001 A ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 S LIG 1 4.763 -1.233 4.864 0.00 0.00 +0.107 S ATOM 13 O LIG 1 4.660 0.207 5.004 0.00 0.00 -0.149 OA ATOM 14 O LIG 1 5.602 -1.992 5.772 0.00 0.00 -0.149 OA BRANCH 12 15 ATOM 15 C LIG 1 5.351 -1.581 3.235 0.00 0.00 +0.126 A ATOM 16 C LIG 1 5.655 -2.892 2.868 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.123 -3.166 1.582 0.00 0.00 +0.001 A ATOM 18 C LIG 1 6.286 -2.128 0.664 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.982 -0.818 1.031 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.515 -0.544 2.316 0.00 0.00 +0.020 A ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2346 REMARK Name = DCSD002600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.099 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.730 -1.085 4.088 0.00 0.00 -0.127 N ATOM 8 H LIG 1 2.491 -1.468 4.608 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.967 -0.625 4.537 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 C LIG 1 3.956 -2.269 2.715 0.00 0.00 +0.102 C ATOM 11 N LIG 1 4.830 -2.769 3.292 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 2347 REMARK Name = DCSD002601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.236 0.053 0.721 0.00 0.00 -0.101 N ATOM 2 C LIG 1 -0.025 -0.583 -0.494 0.00 0.00 +0.254 C ATOM 3 O LIG 1 0.188 -1.772 -0.731 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 -0.614 0.320 -1.552 0.00 0.00 +0.097 C ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 0.781 -0.742 1.732 0.00 0.00 +0.001 NA ATOM 6 H LIG 1 1.375 -1.439 1.283 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.400 -0.149 2.284 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.025 1.369 0.910 0.00 0.00 +0.194 C ATOM 9 N LIG 1 -0.251 2.496 1.067 0.00 0.00 -0.172 NA ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 2348 REMARK Name = DCSD002602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.992 1.681 0.108 0.00 0.00 +0.008 C ATOM 2 C LIG 1 0.397 1.275 1.247 0.00 0.00 +0.081 C ATOM 3 C LIG 1 -0.373 0.043 1.311 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.472 -0.683 0.187 0.00 0.00 +0.101 C ATOM 5 N LIG 1 -1.091 -1.768 0.046 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.861 -2.059 -1.293 0.00 0.00 +0.199 C ATOM 7 N LIG 1 -0.137 -1.209 -1.967 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 0.159 -0.258 -1.034 0.00 0.00 +0.101 C ATOM 9 C LIG 1 0.870 0.875 -1.104 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.517 2.103 2.499 0.00 0.00 +0.388 C ATOM 11 O LIG 1 0.482 1.453 3.586 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 0.640 3.350 2.317 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2349 REMARK Name = DCSD002603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.049 -1.183 0.442 0.00 0.00 +0.111 C ATOM 2 N LIG 1 1.220 -2.240 -0.121 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.029 -1.617 0.069 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -1.112 -1.917 -0.197 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 0.743 -0.404 0.695 0.00 0.00 +0.100 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.554 -3.363 -0.847 0.00 0.00 +0.054 A ATOM 7 C LIG 1 2.877 -3.804 -0.880 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.214 -4.941 -1.615 0.00 0.00 +0.031 A ATOM 9 C LIG 1 2.229 -5.635 -2.317 0.00 0.00 +0.140 A ATOM 10 F LIG 1 2.554 -6.727 -3.023 0.00 0.00 -0.204 F ATOM 11 C LIG 1 0.906 -5.194 -2.284 0.00 0.00 +0.031 A ATOM 12 C LIG 1 0.569 -4.057 -1.549 0.00 0.00 +0.017 A ENDBRANCH 2 6 BRANCH 1 14 ATOM 13 C LIG 1 4.454 -0.545 -0.069 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.123 -0.592 -0.484 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.767 -0.103 -1.741 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.742 0.434 -2.582 0.00 0.00 +0.042 A ATOM 17 C LIG 1 5.073 0.480 -2.167 0.00 0.00 +0.196 A ATOM 18 C LIG 1 5.429 -0.009 -0.910 0.00 0.00 +0.042 A BRANCH 17 19 ATOM 19 O LIG 1 6.023 1.005 -2.987 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 6.894 0.969 -2.560 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 1 14 BRANCH 5 21 ATOM 21 C LIG 1 0.346 -0.127 2.137 0.00 0.00 +0.014 C BRANCH 21 22 ATOM 22 C LIG 1 1.063 1.108 2.686 0.00 0.00 +0.038 C BRANCH 22 23 ATOM 23 C LIG 1 0.671 1.441 4.134 0.00 0.00 +0.174 C BRANCH 23 24 ATOM 24 C LIG 1 -0.660 2.143 4.262 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -1.829 1.398 4.417 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.058 2.046 4.536 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -3.119 3.440 4.501 0.00 0.00 +0.140 A ATOM 28 F LIG 1 -4.299 4.062 4.618 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -1.950 4.185 4.346 0.00 0.00 +0.029 A ATOM 30 C LIG 1 -0.720 3.537 4.227 0.00 0.00 +0.001 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 1.672 2.286 4.705 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 2.513 1.814 4.610 0.00 0.00 +0.000 HD ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 8 ENDMDL MODEL 2350 REMARK Name = DCSD002604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.671 0.543 1.710 0.00 0.00 +0.341 C ATOM 2 O LIG 1 -4.548 1.097 1.066 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -5.253 -0.950 2.931 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -3.943 -0.530 2.700 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -2.888 -1.117 3.400 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -3.144 -2.124 4.330 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -4.454 -2.545 4.560 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -5.508 -1.958 3.861 0.00 0.00 +0.018 A BRANCH 7 9 ATOM 9 N LIG 1 -4.712 -3.564 5.500 0.00 0.00 -0.128 N ATOM 10 H LIG 1 -3.952 -3.944 6.029 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -5.658 -3.824 5.691 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 O LIG 1 -2.337 0.804 1.637 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.950 1.820 0.719 0.00 0.00 +0.210 C BRANCH 13 14 ATOM 14 C LIG 1 -0.418 2.022 0.729 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -0.003 2.868 1.948 0.00 0.00 +0.005 C ATOM 16 C LIG 1 0.284 0.652 0.833 0.00 0.00 +0.005 C BRANCH 14 17 ATOM 17 C LIG 1 0.042 2.699 -0.582 0.00 0.00 +0.076 C BRANCH 17 18 ATOM 18 N LIG 1 -0.162 4.123 -0.604 0.00 0.00 -0.273 NA BRANCH 18 19 ATOM 19 C LIG 1 0.687 4.770 -1.616 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.330 4.313 -2.989 0.00 0.00 +0.019 C ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -1.571 4.458 -0.858 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -1.794 5.930 -0.795 0.00 0.00 +0.019 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 2351 REMARK Name = DCSD002605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.927 -0.708 -1.700 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -0.913 -0.452 -0.865 0.00 0.00 +0.077 C ATOM 3 S LIG 1 -0.842 1.016 0.065 0.00 0.00 -0.101 S ATOM 4 C LIG 1 0.554 0.476 1.124 0.00 0.00 +0.086 C ATOM 5 C LIG 1 1.463 -0.409 0.266 0.00 0.00 +0.078 C ATOM 6 S LIG 1 0.402 -1.570 -0.654 0.00 0.00 -0.104 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.263 1.647 1.766 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.293 1.815 3.150 0.00 0.00 +0.055 A ATOM 9 CL LIG 1 0.521 0.691 4.207 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.956 2.910 3.705 0.00 0.00 +0.022 A ATOM 11 C LIG 1 2.588 3.837 2.876 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 3.408 5.186 3.561 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 2.558 3.668 1.492 0.00 0.00 +0.011 A ATOM 14 C LIG 1 1.896 2.574 0.936 0.00 0.00 -0.002 A ENDBRANCH 4 7 BRANCH 1 15 ATOM 15 N LIG 1 -2.000 -1.884 -2.455 0.00 0.00 -0.277 N ATOM 16 C LIG 1 -3.087 -2.836 -2.348 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -2.555 -3.798 -3.379 0.00 0.00 +0.120 C ATOM 18 N LIG 1 -1.432 -3.429 -3.913 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 -1.127 -2.234 -3.306 0.00 0.00 +0.183 C ENDBRANCH 1 15 BRANCH 1 20 ATOM 20 C LIG 1 -2.981 0.246 -1.834 0.00 0.00 +0.119 C ATOM 21 N LIG 1 -3.837 1.022 -1.943 0.00 0.00 -0.189 NA ENDBRANCH 1 20 TORSDOF 3 ENDMDL MODEL 2352 REMARK Name = DCSD002606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.228 -0.404 -1.796 0.00 0.00 +0.024 A ATOM 2 C LIG 1 0.434 -0.695 -0.705 0.00 0.00 +0.136 A ATOM 3 S LIG 1 0.161 -2.380 -0.538 0.00 0.00 -0.049 S ATOM 4 C LIG 1 1.100 -2.702 -1.905 0.00 0.00 +0.150 A ATOM 5 S LIG 1 1.282 -4.361 -2.459 0.00 0.00 +0.069 S ATOM 6 O LIG 1 -0.007 -4.701 -3.028 0.00 0.00 -0.152 OA ATOM 7 O LIG 1 1.861 -5.099 -1.356 0.00 0.00 -0.152 OA ATOM 8 N LIG 1 2.454 -4.171 -3.719 0.00 0.00 -0.153 NA ATOM 9 C LIG 1 2.278 -2.938 -4.568 0.00 0.00 +0.118 C ATOM 10 C LIG 1 2.494 -1.648 -3.737 0.00 0.00 +0.114 C ATOM 11 C LIG 1 1.627 -1.579 -2.505 0.00 0.00 +0.022 A ENDROOT BRANCH 2 12 ATOM 12 S LIG 1 -0.340 0.300 0.520 0.00 0.00 +0.016 S ATOM 13 O LIG 1 -1.695 -0.185 0.719 0.00 0.00 -0.168 OA ATOM 14 O LIG 1 -0.104 1.689 0.167 0.00 0.00 -0.168 OA ATOM 15 C LIG 1 0.570 -0.058 2.003 0.00 0.00 +0.182 C ENDBRANCH 2 12 BRANCH 10 16 ATOM 16 N LIG 1 3.893 -1.553 -3.312 0.00 0.00 -0.213 NA ATOM 17 H LIG 1 4.196 -2.465 -2.977 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 4.738 -1.135 -4.419 0.00 0.00 +0.089 C ATOM 19 C LIG 1 6.165 -1.037 -3.999 0.00 0.00 +0.020 C ENDBRANCH 16 18 ENDBRANCH 10 16 BRANCH 8 20 ATOM 20 C LIG 1 2.752 -5.383 -4.517 0.00 0.00 +0.099 C BRANCH 20 21 ATOM 21 C LIG 1 4.188 -5.407 -5.026 0.00 0.00 +0.051 C BRANCH 21 22 ATOM 22 C LIG 1 5.214 -5.399 -3.900 0.00 0.00 +0.144 C BRANCH 22 23 ATOM 23 O LIG 1 6.517 -5.406 -4.468 0.00 0.00 -0.351 OA ATOM 24 C LIG 1 7.524 -5.423 -3.466 0.00 0.00 +0.174 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7 ENDMDL MODEL 2353 REMARK Name = DCSD002607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.391 -0.484 0.173 0.00 0.00 -0.227 A ATOM 2 C LIG 1 0.882 -0.382 1.467 0.00 0.00 +0.099 A ATOM 3 N LIG 1 1.716 -0.475 2.515 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 1.190 -0.369 3.748 0.00 0.00 -0.088 A ATOM 5 C LIG 1 -0.152 -0.171 3.943 0.00 0.00 -0.088 A ATOM 6 N LIG 1 -1.009 -0.074 2.911 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -0.508 -0.178 1.669 0.00 0.00 +0.099 A ATOM 8 C LIG 1 -1.365 -0.079 0.574 0.00 0.00 -0.227 A ATOM 9 C LIG 1 -0.844 -0.193 -0.698 0.00 0.00 -0.023 A ATOM 10 C LIG 1 -1.521 -0.088 -2.041 0.00 0.00 -0.203 C ATOM 11 C LIG 1 -1.443 1.348 -2.600 0.00 0.00 +0.786 C ATOM 12 N LIG 1 -0.090 1.941 -2.576 0.00 0.00 -0.217 NA ATOM 13 H LIG 1 0.096 2.265 -1.625 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.980 0.993 -2.952 0.00 0.00 +0.786 C ATOM 15 C LIG 1 0.804 -0.429 -2.379 0.00 0.00 -0.203 C ATOM 16 C LIG 1 -0.556 -0.965 -2.858 0.00 0.00 +0.012 C ATOM 17 C LIG 1 0.526 -0.394 -0.897 0.00 0.00 -0.023 A ENDROOT TORSDOF 0 ENDMDL MODEL 2354 REMARK Name = DCSD002608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.419 -2.540 -2.057 0.00 0.00 -0.215 NA ATOM 2 H LIG 1 5.142 -2.483 -3.038 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.095 C ATOM 4 C LIG 1 3.005 -2.216 -1.849 0.00 0.00 +0.024 C BRANCH 3 9 ATOM 5 C LIG 1 3.489 0.056 3.456 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.928 -1.250 3.674 0.00 0.00 +0.000 A ATOM 7 C LIG 1 4.261 -2.084 2.594 0.00 0.00 -0.000 A ATOM 8 C LIG 1 4.147 -1.586 1.274 0.00 0.00 -0.003 A ATOM 9 C LIG 1 4.480 -2.420 0.195 0.00 0.00 -0.006 A ATOM 10 C LIG 1 4.918 -3.726 0.413 0.00 0.00 -0.003 A ATOM 11 C LIG 1 5.030 -4.216 1.711 0.00 0.00 -0.000 A ATOM 12 C LIG 1 3.704 -0.269 1.073 0.00 0.00 -0.000 A ATOM 13 C LIG 1 4.704 -3.401 2.795 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.378 0.546 2.158 0.00 0.00 +0.000 A ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 6.688 -1.842 -1.882 0.00 0.00 +0.089 C BRANCH 15 16 ATOM 16 C LIG 1 7.810 -2.441 -2.729 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 9.159 -1.723 -2.596 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 9.729 -1.747 -1.201 0.00 0.00 -0.022 A ATOM 19 C LIG 1 9.419 -0.727 -0.302 0.00 0.00 -0.000 A ATOM 20 C LIG 1 9.946 -0.751 0.990 0.00 0.00 +0.071 A ATOM 21 C LIG 1 10.783 -1.796 1.382 0.00 0.00 +0.004 A ATOM 22 C LIG 1 11.093 -2.816 0.483 0.00 0.00 -0.000 A ATOM 23 C LIG 1 10.566 -2.792 -0.808 0.00 0.00 -0.004 A BRANCH 20 24 ATOM 24 C LIG 1 9.615 0.340 1.951 0.00 0.00 +0.419 C ATOM 25 F LIG 1 8.275 0.436 2.195 0.00 0.00 -0.166 F ATOM 26 F LIG 1 10.000 1.579 1.525 0.00 0.00 -0.166 F ATOM 27 F LIG 1 10.200 0.187 3.176 0.00 0.00 -0.166 F ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 2355 REMARK Name = DCSD002609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.446 -2.156 0.168 0.00 0.00 +0.148 C ATOM 2 C LIG 1 1.248 -3.022 1.169 0.00 0.00 +0.053 C ATOM 3 C LIG 1 2.651 -2.476 1.452 0.00 0.00 +0.092 C ATOM 4 N LIG 1 2.609 -1.085 1.899 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 3.561 -0.750 2.046 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.938 -0.226 0.924 0.00 0.00 +0.092 C ATOM 7 C LIG 1 0.505 -0.696 0.679 0.00 0.00 +0.053 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.551 -2.501 -3.994 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.283 -3.179 -3.019 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.926 -3.068 -1.675 0.00 0.00 -0.002 A ATOM 11 C LIG 1 0.837 -2.278 -1.306 0.00 0.00 +0.005 A ATOM 12 C LIG 1 0.105 -1.600 -2.281 0.00 0.00 -0.002 A ATOM 13 C LIG 1 0.462 -1.712 -3.625 0.00 0.00 -0.000 A ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 O LIG 1 -0.919 -2.599 0.228 0.00 0.00 -0.221 OA ATOM 15 H LIG 1 -1.194 -2.531 1.157 0.00 0.00 +0.000 HD ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2356 REMARK Name = DCSD002610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.378 3.342 1.061 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.295 2.213 1.878 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.148 0.973 1.276 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.065 -0.376 1.898 0.00 0.00 +0.138 C ATOM 5 O LIG 1 -0.331 -1.239 0.804 0.00 0.00 -0.352 OA ATOM 6 C LIG 1 -0.042 -0.597 -0.471 0.00 0.00 +0.116 C ATOM 7 C LIG 1 1.260 -1.185 -1.035 0.00 0.00 +0.064 C ATOM 8 C LIG 1 1.068 -2.641 -1.451 0.00 0.00 +0.145 C ATOM 9 O LIG 1 -0.012 -2.767 -2.374 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -1.256 -2.360 -1.806 0.00 0.00 +0.145 C ATOM 11 C LIG 1 -1.214 -0.884 -1.417 0.00 0.00 +0.064 C ATOM 12 C LIG 1 -0.963 -0.502 3.007 0.00 0.00 +0.037 C ATOM 13 C LIG 1 0.097 0.846 -0.108 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.184 1.960 -0.928 0.00 0.00 -0.002 A ATOM 15 C LIG 1 0.323 3.216 -0.334 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 2357 REMARK Name = DCSD002613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.478 -0.921 4.579 0.00 0.00 +0.521 C ATOM 2 O LIG 1 -0.546 -0.758 3.926 0.00 0.00 -0.202 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.393 OA BRANCH 3 7 ATOM 4 C LIG 1 1.886 -1.039 -0.113 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.690 -2.244 0.562 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.647 -2.263 1.956 0.00 0.00 +0.038 A ATOM 7 C LIG 1 1.800 -1.078 2.676 0.00 0.00 +0.152 A ATOM 8 C LIG 1 1.996 0.127 2.001 0.00 0.00 +0.038 A ATOM 9 C LIG 1 2.039 0.146 0.607 0.00 0.00 +0.003 A ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 0.572 -0.960 5.964 0.00 0.00 -0.393 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.661 -0.790 6.600 0.00 0.00 +0.152 A ATOM 12 C LIG 1 -1.099 0.489 6.941 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -2.329 0.659 7.577 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.120 -0.451 7.873 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.682 -1.730 7.532 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -1.452 -1.900 6.896 0.00 0.00 +0.038 A ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2358 REMARK Name = DCSD002614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.244 -2.848 2.926 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.111 -2.196 3.814 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -2.446 -0.987 3.235 0.00 0.00 -0.174 N ATOM 4 H LIG 1 -3.055 -0.269 3.608 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -1.796 -0.830 1.947 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -2.640 -2.601 5.127 0.00 0.00 +0.054 C ATOM 7 C LIG 1 -1.064 -1.987 1.782 0.00 0.00 +0.158 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.913 0.340 1.025 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -2.841 1.445 1.568 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.524 0.970 0.810 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.491 -0.123 -0.326 0.00 0.00 +0.024 C ENDBRANCH 5 8 BRANCH 7 12 ATOM 12 C LIG 1 -0.190 -2.322 0.578 0.00 0.00 +0.405 C ATOM 13 O LIG 1 0.407 -3.435 0.604 0.00 0.00 -0.239 OA ATOM 14 O LIG 1 -0.140 -1.459 -0.343 0.00 0.00 -0.239 OA ENDBRANCH 7 12 TORSDOF 2 ENDMDL MODEL 2359 REMARK Name = DCSD002615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.117 -0.461 1.204 0.00 0.00 +0.349 C ATOM 2 O LIG 1 -0.755 -1.323 0.353 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -0.737 -0.790 -0.979 0.00 0.00 +0.235 C ATOM 4 C LIG 1 0.417 0.195 -0.980 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.013 -0.643 2.405 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 0.384 0.734 0.439 0.00 0.00 +0.253 C ATOM 7 F LIG 1 1.644 1.075 0.817 0.00 0.00 -0.226 F ATOM 8 C LIG 1 -0.524 1.932 0.670 0.00 0.00 +0.050 C ENDROOT BRANCH 4 9 ATOM 9 O LIG 1 0.231 1.204 -1.954 0.00 0.00 -0.216 OA ATOM 10 H LIG 1 0.175 0.761 -2.819 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 3 11 ATOM 11 C LIG 1 -0.554 -1.922 -1.975 0.00 0.00 +0.228 C BRANCH 11 12 ATOM 12 O LIG 1 -1.673 -2.790 -1.891 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -1.529 -3.501 -2.537 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 2360 REMARK Name = DCSD002616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.378 -0.945 -0.091 0.00 0.00 +0.108 C ATOM 2 C LIG 1 -1.073 0.348 0.205 0.00 0.00 +0.064 C ATOM 3 N LIG 1 0.113 1.221 0.429 0.00 0.00 -0.253 N ATOM 4 N LIG 1 1.278 0.562 0.271 0.00 0.00 -0.174 NA ATOM 5 C LIG 1 0.074 2.629 0.814 0.00 0.00 +0.153 C ATOM 6 C LIG 1 -1.935 0.312 1.456 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.947 -0.742 -0.042 0.00 0.00 +0.086 C ATOM 8 C LIG 1 2.047 -1.720 -0.259 0.00 0.00 +0.054 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.111 -2.235 -0.369 0.00 0.00 +0.390 C ATOM 10 O LIG 1 -1.869 -2.218 -1.382 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -0.878 -3.175 0.445 0.00 0.00 -0.240 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 2361 REMARK Name = DCSD002617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.666 -0.807 -0.125 0.00 0.00 +0.095 C ATOM 2 N LIG 1 0.543 -0.653 -0.953 0.00 0.00 -0.215 NA ATOM 3 H LIG 1 0.335 -0.022 -1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.659 -0.095 -0.188 0.00 0.00 +0.089 C ATOM 5 C LIG 1 1.307 1.262 0.417 0.00 0.00 +0.019 C ATOM 6 C LIG 1 0.053 1.172 1.279 0.00 0.00 +0.003 C ATOM 7 C LIG 1 -1.091 0.538 0.492 0.00 0.00 +0.022 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -3.898 -2.534 -2.392 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.989 -1.679 -3.014 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -1.942 -1.120 -2.280 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -1.806 -1.417 -0.924 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -2.715 -2.272 -0.302 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -3.761 -2.830 -1.036 0.00 0.00 -0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 2362 REMARK Name = DCSD002618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 -0.778 -0.364 0.00 0.00 +0.120 A ATOM 2 N LIG 1 0.260 -2.084 -0.442 0.00 0.00 -0.221 N ATOM 3 H LIG 1 -0.644 -2.453 -0.180 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.313 -2.802 -0.937 0.00 0.00 +0.199 A ATOM 5 N LIG 1 2.354 -2.037 -1.181 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 1.950 -0.774 -0.826 0.00 0.00 +0.102 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 2.806 0.337 -0.946 0.00 0.00 +0.028 C ATOM 8 C LIG 1 4.113 0.331 -1.387 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 C LIG 1 4.859 -0.937 -1.830 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.495 -1.570 -0.941 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.743 -1.198 -3.064 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 6 7 TORSDOF 2 ENDMDL MODEL 2363 REMARK Name = DCSD002619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.215 -1.673 -0.942 0.00 0.00 +0.202 A ATOM 2 N LIG 1 -0.956 -3.018 -0.990 0.00 0.00 -0.205 NA ATOM 3 C LIG 1 0.185 -3.125 -0.349 0.00 0.00 +0.206 A ATOM 4 O LIG 1 0.704 -1.957 0.119 0.00 0.00 -0.434 OA ATOM 5 C LIG 1 0.973 -4.336 -0.074 0.00 0.00 +0.095 C ATOM 6 C LIG 1 -0.209 -1.024 -0.270 0.00 0.00 +0.242 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.066 0.370 0.094 0.00 0.00 +0.453 C ATOM 8 F LIG 1 1.242 0.853 -0.429 0.00 0.00 -0.163 F ATOM 9 F LIG 1 0.171 0.598 1.446 0.00 0.00 -0.163 F ATOM 10 F LIG 1 -0.890 1.269 -0.322 0.00 0.00 -0.163 F ENDBRANCH 6 7 BRANCH 1 11 ATOM 11 C LIG 1 -2.445 -1.008 -1.551 0.00 0.00 +0.408 C ATOM 12 OXT LIG 1 -2.536 0.245 -1.420 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -3.268 -1.767 -2.136 0.00 0.00 -0.239 OA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 2364 REMARK Name = DCSD002620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.573 -0.528 -2.105 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.510 -1.752 -2.729 0.00 0.00 +0.123 A ATOM 3 O LIG 1 0.025 -2.696 -1.880 0.00 0.00 -0.453 OA ATOM 4 C LIG 1 -0.223 -2.068 -0.701 0.00 0.00 +0.222 A ATOM 5 C LIG 1 0.854 -2.211 -4.082 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.097 -0.733 -0.788 0.00 0.00 +0.121 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.760 -2.909 0.379 0.00 0.00 +0.451 C ATOM 8 F LIG 1 0.072 -3.943 0.731 0.00 0.00 -0.163 F ATOM 9 F LIG 1 -1.960 -3.512 0.086 0.00 0.00 -0.163 F ATOM 10 F LIG 1 -0.998 -2.240 1.556 0.00 0.00 -0.163 F ENDBRANCH 4 7 BRANCH 6 11 ATOM 11 C LIG 1 -0.033 0.312 0.307 0.00 0.00 +0.391 C ATOM 12 O LIG 1 -0.485 -0.080 1.422 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 0.321 1.492 0.016 0.00 0.00 -0.240 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2365 REMARK Name = DCSD002621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.212 -0.428 2.868 0.00 0.00 +0.113 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.727 -4.467 3.277 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.556 -3.457 2.788 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -2.068 -2.157 2.657 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.751 -1.867 3.014 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.078 -2.877 3.502 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -0.410 -4.177 3.634 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.211 -0.011 4.325 0.00 0.00 +0.367 C ATOM 9 O LIG 1 1.403 -0.275 4.652 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -0.693 0.541 5.020 0.00 0.00 -0.245 OA ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 -1.291 0.617 2.447 0.00 0.00 +0.015 C ATOM 12 C LIG 1 -0.792 2.053 2.293 0.00 0.00 +0.001 C ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C LIG 1 1.002 -0.413 1.894 0.00 0.00 +0.015 C ATOM 14 C LIG 1 0.700 -0.905 0.481 0.00 0.00 +0.001 C ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2366 REMARK Name = DCSD002623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.025 C ATOM 2 C LIG 1 0.518 -3.325 0.860 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.886 -3.756 0.435 0.00 0.00 +0.089 C ATOM 4 N LIG 1 -1.883 -2.740 0.770 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 -1.891 -2.605 1.781 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.584 -1.462 0.124 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -0.209 -0.934 0.536 0.00 0.00 +0.023 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 4.784 -0.614 1.496 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.976 -1.331 2.380 0.00 0.00 -0.000 A ATOM 10 C LIG 1 2.716 -1.769 1.973 0.00 0.00 -0.004 A ATOM 11 C LIG 1 2.263 -1.490 0.684 0.00 0.00 -0.022 A ATOM 12 C LIG 1 3.071 -0.774 -0.200 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.331 -0.336 0.207 0.00 0.00 -0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 2367 REMARK Name = DCSD002624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.022 1.120 -0.650 0.00 0.00 +0.347 C ATOM 2 O LIG 1 -0.608 0.184 -1.427 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -0.735 -1.045 -0.699 0.00 0.00 +0.235 C ATOM 4 C LIG 1 0.323 -0.959 0.385 0.00 0.00 +0.232 C ATOM 5 O LIG 1 0.281 2.258 -1.013 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 0.337 0.528 0.705 0.00 0.00 +0.246 C ATOM 7 C LIG 1 -0.693 0.983 1.734 0.00 0.00 +0.047 C ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 -0.031 -1.772 1.487 0.00 0.00 -0.216 OA ATOM 9 H LIG 1 0.676 -1.681 2.149 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 6 10 ATOM 10 O LIG 1 1.629 0.922 1.119 0.00 0.00 -0.211 OA ATOM 11 H LIG 1 1.632 1.894 1.167 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 3 12 ATOM 12 C LIG 1 -0.525 -2.219 -1.640 0.00 0.00 +0.228 C BRANCH 12 13 ATOM 13 O LIG 1 -1.563 -2.222 -2.606 0.00 0.00 -0.216 OA ATOM 14 H LIG 1 -1.403 -2.981 -3.192 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2368 REMARK Name = DCSD002625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.339 0.876 1.380 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.081 0.574 1.822 0.00 0.00 +0.075 C ATOM 3 C LIG 1 -1.071 0.440 0.662 0.00 0.00 +0.236 C ATOM 4 N LIG 1 -0.479 -0.404 -0.435 0.00 0.00 +0.016 N ATOM 5 O LIG 1 -1.289 -1.002 -1.227 0.00 0.00 +0.021 OA ATOM 6 C LIG 1 0.990 -0.469 -0.762 0.00 0.00 +0.236 C ATOM 7 C LIG 1 1.267 0.594 -1.828 0.00 0.00 +0.082 C ATOM 8 C LIG 1 1.286 -1.866 -1.333 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.446 1.790 0.046 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -2.339 -0.267 1.170 0.00 0.00 +0.082 C ATOM 11 C LIG 1 1.825 -0.266 0.505 0.00 0.00 +0.075 C ENDROOT TORSDOF 0 ENDMDL MODEL 2369 REMARK Name = DCSD002626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.898 2.477 -1.011 0.00 0.00 +0.351 C ATOM 2 O LIG 1 -2.057 1.776 -0.814 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -1.933 0.964 0.362 0.00 0.00 +0.235 C ATOM 4 C LIG 1 -0.439 0.822 0.578 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.698 3.240 -1.943 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 0.071 2.160 0.095 0.00 0.00 +0.283 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.135 0.632 1.948 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 -0.568 1.351 2.439 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 6 9 ATOM 9 O LIG 1 1.392 2.061 -0.378 0.00 0.00 -0.208 OA ATOM 10 H LIG 1 1.628 2.919 -0.777 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 3 11 ATOM 11 C LIG 1 -2.629 -0.367 0.136 0.00 0.00 +0.228 C BRANCH 11 12 ATOM 12 O LIG 1 -4.016 -0.133 -0.044 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -4.434 -0.999 -0.186 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 2370 REMARK Name = DCSD002627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.872 -0.182 0.581 0.00 0.00 +0.275 C ATOM 2 C LIG 1 0.826 -0.584 -0.883 0.00 0.00 +0.337 C ATOM 3 O LIG 1 -0.559 -0.575 -1.259 0.00 0.00 -0.280 OA ATOM 4 C LIG 1 -1.317 0.076 -0.228 0.00 0.00 +0.328 C ATOM 5 C LIG 1 -0.306 0.755 0.678 0.00 0.00 +0.268 C ENDROOT BRANCH 5 6 ATOM 6 O LIG 1 -0.779 0.843 2.010 0.00 0.00 -0.212 OA ATOM 7 H LIG 1 -1.046 -0.053 2.278 0.00 0.00 +0.000 HD ENDBRANCH 5 6 BRANCH 1 8 ATOM 8 O LIG 1 2.080 0.484 0.900 0.00 0.00 -0.440 OA BRANCH 8 9 ATOM 9 C LIG 1 3.083 -0.293 1.400 0.00 0.00 +0.341 C ATOM 10 O LIG 1 3.025 -1.498 1.592 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 6.556 2.050 2.246 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.415 2.659 1.724 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.282 1.894 1.448 0.00 0.00 +0.006 A ATOM 14 C LIG 1 4.290 0.521 1.694 0.00 0.00 +0.076 A ATOM 15 C LIG 1 5.431 -0.087 2.216 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.565 0.677 2.492 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 1.407 -1.871 -1.034 0.00 0.00 -0.417 OA BRANCH 17 18 ATOM 18 C LIG 1 1.395 -2.390 -2.294 0.00 0.00 +0.343 C ATOM 19 O LIG 1 0.934 -1.849 -3.287 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 2.027 -3.733 -2.317 0.00 0.00 +0.076 A ATOM 21 C LIG 1 2.532 -4.287 -1.141 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.125 -5.549 -1.163 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.214 -6.257 -2.362 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.709 -5.703 -3.538 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.116 -4.441 -3.516 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 4 26 ATOM 26 O LIG 1 -2.202 1.051 -0.758 0.00 0.00 -0.418 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.142 0.596 -1.633 0.00 0.00 +0.343 C ATOM 28 O LIG 1 -3.284 -0.562 -1.993 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.999 1.710 -2.113 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -3.776 3.009 -1.656 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.582 4.054 -2.107 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.610 3.801 -3.015 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.833 2.502 -3.472 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.027 1.456 -3.021 0.00 0.00 +0.006 A ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10 ENDMDL MODEL 2371 REMARK Name = DCSD002628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 -1.125 -5.607 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -0.399 -1.975 -5.727 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.861 -0.530 -4.411 0.00 0.00 -0.156 N ATOM 4 H LIG 1 1.591 0.173 -4.404 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.290 -0.832 -3.211 0.00 0.00 +0.161 A ATOM 6 N LIG 1 -0.711 -1.770 -3.184 0.00 0.00 -0.174 N ATOM 7 H LIG 1 -0.981 -2.197 -4.064 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.364 -2.155 -2.015 0.00 0.00 +0.370 A ATOM 9 O LIG 1 -2.256 -3.004 -2.054 0.00 0.00 -0.243 OA ATOM 10 N LIG 1 -0.975 -1.556 -0.829 0.00 0.00 -0.189 NA ATOM 11 C LIG 1 -0.030 -0.674 -0.871 0.00 0.00 +0.107 A ATOM 12 C LIG 1 0.687 -0.237 -2.082 0.00 0.00 +0.057 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 13 C LIG 1 2.529 0.261 -9.094 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.151 0.325 -7.848 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.483 -0.127 -6.710 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.191 -0.643 -6.819 0.00 0.00 +0.055 A ATOM 17 C LIG 1 0.569 -0.708 -8.065 0.00 0.00 +0.005 A ATOM 18 C LIG 1 1.238 -0.256 -9.203 0.00 0.00 +0.000 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 2372 REMARK Name = DCSD002629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 2.122 0.027 0.00 0.00 +0.087 C ATOM 2 N LIG 1 -0.048 0.971 -0.315 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.283 0.078 -1.421 0.00 0.00 +0.252 C ATOM 4 O LIG 1 1.657 -0.274 -1.632 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 1.788 -1.697 -1.491 0.00 0.00 +0.184 C ATOM 6 C LIG 1 0.653 -2.124 -0.577 0.00 0.00 +0.226 C ATOM 7 C LIG 1 -0.464 -1.205 -1.029 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.388 -0.945 0.041 0.00 0.00 -0.444 OA ATOM 9 C LIG 1 -1.129 0.294 0.531 0.00 0.00 +0.305 C ATOM 10 N LIG 1 -1.722 0.800 1.553 0.00 0.00 -0.157 NA ATOM 11 C LIG 1 -1.366 2.076 1.936 0.00 0.00 +0.284 C ATOM 12 O LIG 1 -1.955 2.680 2.833 0.00 0.00 -0.265 OA ATOM 13 C LIG 1 -0.182 2.743 1.257 0.00 0.00 +0.081 C ENDROOT BRANCH 6 14 ATOM 14 O LIG 1 0.299 -3.481 -0.769 0.00 0.00 -0.216 OA ATOM 15 H LIG 1 0.133 -3.602 -1.720 0.00 0.00 +0.000 HD ENDBRANCH 6 14 BRANCH 5 16 ATOM 16 C LIG 1 3.163 -2.027 -0.940 0.00 0.00 +0.214 C BRANCH 16 17 ATOM 17 O LIG 1 4.144 -1.598 -1.870 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 5.011 -1.823 -1.491 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 2373 REMARK Name = DCSD002630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.380 1.274 0.457 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -0.491 0.181 0.261 0.00 0.00 +0.066 A ATOM 3 C LIG 1 0.565 0.723 -0.637 0.00 0.00 +0.166 A ATOM 4 N LIG 1 1.567 -0.144 -0.990 0.00 0.00 -0.205 N ATOM 5 H LIG 1 2.316 0.167 -1.600 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.554 -1.438 -0.513 0.00 0.00 +0.201 A ATOM 7 N LIG 1 0.653 -1.956 0.273 0.00 0.00 -0.212 NA ATOM 8 N LIG 1 0.331 1.975 -0.934 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 -0.379 -1.099 0.649 0.00 0.00 +0.143 A ATOM 10 CL LIG 1 -1.576 -1.793 1.695 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 -0.846 2.277 -0.260 0.00 0.00 +0.101 A ENDROOT TORSDOF 0 ENDMDL MODEL 2374 REMARK Name = DCSD002631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.019 0.851 3.453 0.00 0.00 +0.270 C ATOM 2 O LIG 1 0.445 -0.267 3.663 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.610 1.260 2.262 0.00 0.00 -0.155 N ATOM 4 H LIG 1 -0.960 2.209 2.173 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.743 0.453 1.177 0.00 0.00 +0.177 C ATOM 6 N LIG 1 -0.374 -0.790 1.087 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 -0.565 -1.453 -0.111 0.00 0.00 +0.202 C ATOM 8 N LIG 1 -1.350 -1.113 -1.085 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 -2.161 0.077 -0.867 0.00 0.00 +0.186 C ATOM 10 N LIG 1 -2.376 0.915 -2.062 0.00 0.00 -0.203 NA ATOM 11 C LIG 1 -1.874 2.072 -1.740 0.00 0.00 +0.201 C ATOM 12 N LIG 1 -1.246 2.187 -0.521 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -1.375 1.005 -0.036 0.00 0.00 +0.152 C ENDBRANCH 3 5 BRANCH 1 17 ATOM 14 C LIG 1 0.228 3.822 6.517 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.780 3.894 5.556 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.861 2.925 4.556 0.00 0.00 +0.005 A ATOM 17 C LIG 1 0.067 1.883 4.518 0.00 0.00 +0.055 A ATOM 18 C LIG 1 1.075 1.812 5.479 0.00 0.00 +0.005 A ATOM 19 C LIG 1 1.156 2.781 6.479 0.00 0.00 +0.000 A ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 2375 REMARK Name = DCSD002632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.100 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.004 -2.206 -0.093 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.722 -2.673 0.421 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.985 -2.218 -1.092 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.960 -2.274 2.788 0.00 0.00 +0.389 C ATOM 11 O LIG 1 4.958 -1.546 3.148 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.867 -3.522 3.085 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.813 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2376 REMARK Name = DCSD002634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.400 -4.718 1.837 0.00 0.00 -0.168 NA ATOM 2 N LIG 1 1.875 -3.597 1.706 0.00 0.00 -0.168 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.518 -5.641 2.561 0.00 0.00 +0.182 C ATOM 4 C LIG 1 1.251 -5.070 3.960 0.00 0.00 +0.039 C ATOM 5 C LIG 1 0.176 -5.849 4.720 0.00 0.00 +0.003 C ATOM 6 C LIG 1 -1.109 -5.975 3.907 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.851 -6.585 2.533 0.00 0.00 +0.003 C ATOM 8 C LIG 1 0.219 -5.810 1.762 0.00 0.00 +0.039 C BRANCH 3 9 ATOM 9 C LIG 1 2.271 -6.904 2.633 0.00 0.00 +0.096 C ATOM 10 N LIG 1 2.864 -7.899 2.690 0.00 0.00 -0.194 NA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 2 11 ATOM 11 C LIG 1 2.757 -2.674 0.980 0.00 0.00 +0.182 C ATOM 12 C LIG 1 3.070 -3.248 -0.409 0.00 0.00 +0.039 C ATOM 13 C LIG 1 1.853 -3.247 -1.334 0.00 0.00 +0.003 C ATOM 14 C LIG 1 1.217 -1.864 -1.427 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.859 -1.317 -0.050 0.00 0.00 +0.003 C ATOM 16 C LIG 1 2.069 -1.306 0.886 0.00 0.00 +0.039 C BRANCH 11 17 ATOM 17 C LIG 1 3.981 -2.581 1.792 0.00 0.00 +0.096 C ATOM 18 N LIG 1 4.945 -2.507 2.433 0.00 0.00 -0.194 NA ENDBRANCH 11 17 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 2377 REMARK Name = DCSD002635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.308 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.191 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 1.703 -1.082 4.425 0.00 0.00 +0.087 S ATOM 8 CL LIG 1 3.183 0.231 4.944 0.00 0.00 +0.060 Cl ATOM 9 O LIG 1 0.470 -0.451 4.852 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 2.121 -2.379 4.916 0.00 0.00 -0.153 OA ENDBRANCH 4 7 BRANCH 3 11 ATOM 11 N LIG 1 3.950 -2.266 2.708 0.00 0.00 +0.082 N ATOM 12 O LIG 1 3.876 -3.488 2.978 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 4.936 -1.566 3.040 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2378 REMARK Name = DCSD002636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.460 1.218 0.902 0.00 0.00 +0.347 C ATOM 2 O LIG 1 -0.654 0.992 1.665 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -1.007 -0.406 1.643 0.00 0.00 +0.232 C ATOM 4 C LIG 1 -0.256 -0.974 0.460 0.00 0.00 +0.198 C ATOM 5 O LIG 1 -0.974 -0.750 -0.757 0.00 0.00 -0.330 OA ATOM 6 C LIG 1 0.029 -0.405 -1.723 0.00 0.00 +0.188 C ATOM 7 O LIG 1 1.226 0.010 -1.051 0.00 0.00 -0.323 OA ATOM 8 C LIG 1 0.347 -1.627 -2.577 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.490 0.743 -2.577 0.00 0.00 +0.061 C ATOM 10 O LIG 1 0.967 2.313 0.720 0.00 0.00 -0.247 OA ATOM 11 C LIG 1 0.946 -0.086 0.327 0.00 0.00 +0.246 C ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.518 -0.521 1.506 0.00 0.00 +0.228 C BRANCH 12 13 ATOM 13 O LIG 1 -3.123 0.027 2.665 0.00 0.00 -0.216 OA ATOM 14 H LIG 1 -4.085 -0.060 2.551 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2379 REMARK Name = DCSD002638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.516 -2.550 0.439 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.798 -2.102 0.465 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -0.690 -0.832 0.215 0.00 0.00 +0.187 A ATOM 4 N LIG 1 -1.579 0.195 0.096 0.00 0.00 -0.190 N ATOM 5 H LIG 1 -2.572 0.019 0.214 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.137 1.478 -0.184 0.00 0.00 +0.259 A ATOM 7 N LIG 1 0.133 1.782 -0.348 0.00 0.00 -0.191 NA ATOM 8 C LIG 1 1.093 0.761 -0.236 0.00 0.00 +0.193 A ATOM 9 C LIG 1 0.731 -0.512 0.035 0.00 0.00 +0.153 A ATOM 10 N LIG 1 1.441 -1.667 0.194 0.00 0.00 -0.218 NA ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -2.143 2.405 -0.274 0.00 0.00 -0.086 N ATOM 12 H LIG 1 -3.078 2.099 -0.138 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.898 3.347 -0.473 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 8 14 ATOM 14 N LIG 1 2.431 1.042 -0.402 0.00 0.00 -0.105 N ATOM 15 H LIG 1 2.688 1.978 -0.601 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.076 0.296 -0.315 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 2380 REMARK Name = DCSD002643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.085 1.267 2.029 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.482 1.374 0.694 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.673 0.583 0.076 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.549 0.234 -1.342 0.00 0.00 +0.302 C ATOM 5 O LIG 1 1.325 0.756 -2.129 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.451 -0.665 -1.647 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 -1.200 -1.133 -0.684 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -1.133 -0.844 0.676 0.00 0.00 -0.191 NA ATOM 9 C LIG 1 -0.227 -0.012 1.052 0.00 0.00 +0.189 C ATOM 10 N LIG 1 0.087 0.466 2.289 0.00 0.00 -0.203 NA ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.190 -2.027 -1.014 0.00 0.00 -0.143 N ATOM 12 H LIG 1 -2.773 -2.393 -0.272 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -2.429 -2.451 -2.306 0.00 0.00 +0.249 C ATOM 14 O LIG 1 -1.816 -2.104 -3.313 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 -3.594 -3.402 -2.382 0.00 0.00 +0.097 C ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2381 REMARK Name = DCSD002644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.248 -0.849 1.192 0.00 0.00 +0.244 C ATOM 2 O LIG 1 0.050 -1.438 -0.105 0.00 0.00 -0.307 OA ATOM 3 C LIG 1 -0.284 -0.408 -1.062 0.00 0.00 +0.317 C ATOM 4 C LIG 1 -0.617 0.826 -0.222 0.00 0.00 +0.242 C ATOM 5 C LIG 1 0.277 0.658 0.988 0.00 0.00 +0.236 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.570 -1.586 1.350 0.00 0.00 +0.087 C ATOM 7 N LIG 1 1.463 -1.250 1.912 0.00 0.00 -0.253 N ATOM 8 C LIG 1 1.387 -1.265 3.495 0.00 0.00 +0.355 C ATOM 9 O LIG 1 0.308 -0.938 3.973 0.00 0.00 -0.244 OA ATOM 10 N LIG 1 2.503 -1.634 4.209 0.00 0.00 -0.153 N ATOM 11 H LIG 1 2.435 -1.637 5.223 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 3.706 -2.000 3.649 0.00 0.00 +0.285 C ATOM 13 O LIG 1 4.686 -2.325 4.320 0.00 0.00 -0.265 OA ATOM 14 C LIG 1 3.765 -1.983 2.147 0.00 0.00 +0.081 C ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 N LIG 1 -1.441 -0.700 -1.919 0.00 0.00 +0.119 NA ATOM 16 N LIG 1 -2.288 -1.465 -1.430 0.00 0.00 -0.012 NA ATOM 17 N LIG 1 -3.140 -2.229 -0.949 0.00 0.00 -0.328 NA ATOM 18 H LIG 1 -2.880 -2.535 -0.004 0.00 0.00 +0.000 HD ENDBRANCH 3 15 BRANCH 4 19 ATOM 19 O LIG 1 -0.356 2.041 -0.901 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -0.523 2.763 -0.270 0.00 0.00 +0.000 HD ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 O LIG 1 -0.266 1.355 2.099 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -1.143 0.974 2.271 0.00 0.00 +0.000 HD ENDBRANCH 5 21 BRANCH 3 23 ATOM 23 C LIG 1 0.926 -0.235 -1.982 0.00 0.00 +0.243 C BRANCH 23 24 ATOM 24 O LIG 1 1.127 -1.445 -2.687 0.00 0.00 -0.215 OA ATOM 25 H LIG 1 1.899 -1.315 -3.265 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 6 ENDMDL MODEL 2382 REMARK Name = DCSD002645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.069 A ATOM 3 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.179 N ATOM 4 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 6 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 8 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 9 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.006 A ATOM 10 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.004 A ATOM 11 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.034 A ATOM 12 BR LIG 1 1.780 -0.083 -2.367 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 2383 REMARK Name = DCSD002646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.126 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.289 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.205 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.096 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.842 -0.266 3.605 0.00 0.00 +0.105 C ATOM 8 N LIG 1 3.809 0.024 4.178 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 0.947 -2.091 4.647 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 0.215 -2.685 4.862 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 5 11 ATOM 11 C LIG 1 -0.076 0.141 -0.332 0.00 0.00 +0.343 C ATOM 12 O LIG 1 0.645 0.949 -0.933 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.262 -0.336 -0.824 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.670 0.143 -2.109 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -2.994 -0.494 -2.476 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 5 ENDMDL MODEL 2384 REMARK Name = DCSD002649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.050 0.328 -1.310 0.00 0.00 +0.263 C ATOM 2 C LIG 1 0.951 -0.723 -0.833 0.00 0.00 +0.255 C ATOM 3 O LIG 1 0.632 -1.026 0.537 0.00 0.00 -0.305 OA ATOM 4 C LIG 1 -0.489 -0.227 0.965 0.00 0.00 +0.337 C ATOM 5 C LIG 1 -0.552 0.948 -0.018 0.00 0.00 +0.270 C ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 2.313 -0.225 -1.078 0.00 0.00 -0.253 N ATOM 7 C LIG 1 2.963 -0.575 -2.480 0.00 0.00 +0.355 C ATOM 8 O LIG 1 2.261 -1.234 -3.235 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 4.236 -0.129 -2.749 0.00 0.00 -0.153 N ATOM 10 H LIG 1 4.636 -0.364 -3.653 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 5.007 0.613 -1.883 0.00 0.00 +0.285 C ATOM 12 O LIG 1 6.144 0.996 -2.159 0.00 0.00 -0.265 OA ATOM 13 C LIG 1 4.378 0.939 -0.558 0.00 0.00 +0.081 C ATOM 14 C LIG 1 3.001 0.467 -0.240 0.00 0.00 +0.087 C ENDBRANCH 2 6 BRANCH 4 15 ATOM 15 N LIG 1 -1.787 -0.926 0.936 0.00 0.00 +0.121 NA ATOM 16 N LIG 1 -1.742 -2.143 1.178 0.00 0.00 -0.011 NA ATOM 17 N LIG 1 -1.707 -3.361 1.419 0.00 0.00 -0.328 NA ATOM 18 H LIG 1 -0.749 -3.680 1.603 0.00 0.00 +0.000 HD ENDBRANCH 4 15 BRANCH 1 19 ATOM 19 O LIG 1 -1.124 -0.314 -1.995 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.788 0.442 -2.914 0.00 0.00 +0.341 C ATOM 21 O LIG 1 -1.543 1.605 -3.196 0.00 0.00 -0.245 OA BRANCH 20 25 ATOM 22 C LIG 1 -4.928 -1.802 -4.752 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.124 -2.396 -3.779 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.099 -1.663 -3.179 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -2.879 -0.338 -3.553 0.00 0.00 +0.076 A ATOM 26 C LIG 1 -3.683 0.256 -4.526 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -4.707 -0.476 -5.125 0.00 0.00 +0.000 A ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 4 28 ATOM 28 C LIG 1 -0.232 0.180 2.415 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 -1.275 1.042 2.828 0.00 0.00 -0.440 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.205 1.506 4.109 0.00 0.00 +0.341 C ATOM 31 O LIG 1 -0.327 1.243 4.916 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.354 2.394 4.418 0.00 0.00 +0.076 A ATOM 33 C LIG 1 -3.320 2.650 3.444 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.399 3.484 3.735 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.513 4.063 4.998 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.547 3.808 5.972 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.468 2.973 5.682 0.00 0.00 +0.006 A ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 BRANCH 5 38 ATOM 38 O LIG 1 0.338 1.986 0.380 0.00 0.00 -0.440 OA BRANCH 38 39 ATOM 39 C LIG 1 0.032 3.243 -0.051 0.00 0.00 +0.341 C ATOM 40 O LIG 1 -0.930 3.546 -0.741 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 C LIG 1 1.033 4.229 0.428 0.00 0.00 +0.076 A ATOM 42 C LIG 1 1.697 4.018 1.636 0.00 0.00 +0.006 A ATOM 43 C LIG 1 2.638 4.944 2.087 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.914 6.082 1.328 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.251 6.293 0.120 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.310 5.367 -0.330 0.00 0.00 +0.006 A ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12 ENDMDL MODEL 2385 REMARK Name = DCSD002650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.657 -1.047 0.912 0.00 0.00 +0.048 C ATOM 2 C LIG 1 0.955 0.163 0.096 0.00 0.00 +0.159 C ATOM 3 N LIG 1 -0.423 0.626 -0.203 0.00 0.00 -0.246 N ATOM 4 N LIG 1 -1.365 -0.169 0.348 0.00 0.00 -0.168 NA ATOM 5 C LIG 1 -0.674 -1.158 1.007 0.00 0.00 +0.122 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.774 1.818 -0.969 0.00 0.00 +0.105 C ATOM 7 C LIG 1 -1.568 1.384 -2.189 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -1.570 2.746 -0.068 0.00 0.00 +0.026 C ENDBRANCH 3 6 BRANCH 2 9 ATOM 9 C LIG 1 1.624 -0.233 -1.192 0.00 0.00 +0.405 C ATOM 10 O LIG 1 2.694 0.389 -1.446 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.034 -1.133 -1.851 0.00 0.00 -0.239 OA ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 2386 REMARK Name = DCSD002651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.424 1.096 -1.810 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.037 1.372 -3.123 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -1.099 0.753 -3.619 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -1.681 0.878 -4.993 0.00 0.00 +0.055 C ATOM 5 C LIG 1 -3.061 0.207 -4.836 0.00 0.00 +0.174 C ATOM 6 C LIG 1 -2.998 -0.702 -3.589 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -1.838 -0.132 -2.831 0.00 0.00 -0.024 A ATOM 8 C LIG 1 -1.457 -0.419 -1.530 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -0.318 0.206 -1.018 0.00 0.00 -0.000 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.428 -0.531 -6.019 0.00 0.00 -0.122 NA ATOM 11 H LIG 1 -4.082 -1.280 -5.924 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.183 -0.150 -6.908 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 5 13 ATOM 13 C LIG 1 -4.098 1.291 -4.540 0.00 0.00 +0.333 C ATOM 14 O LIG 1 -5.071 1.520 -5.246 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.764 1.940 -3.388 0.00 0.00 -0.448 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.655 2.986 -2.991 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -4.149 3.603 -1.704 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2387 REMARK Name = DCSD002652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.618 -0.565 -2.307 0.00 0.00 +0.240 C ATOM 2 O LIG 1 -0.218 -0.483 -2.625 0.00 0.00 -0.307 OA ATOM 3 C LIG 1 0.432 0.412 -1.702 0.00 0.00 +0.314 C ATOM 4 C LIG 1 -0.472 0.448 -0.479 0.00 0.00 +0.205 C ATOM 5 O LIG 1 -0.321 -0.701 0.358 0.00 0.00 -0.329 OA ATOM 6 C LIG 1 -1.645 -0.995 0.820 0.00 0.00 +0.188 C ATOM 7 O LIG 1 -2.606 -0.414 -0.074 0.00 0.00 -0.330 OA ATOM 8 C LIG 1 -1.845 -0.390 2.206 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -1.831 -2.506 0.855 0.00 0.00 +0.061 C ATOM 10 C LIG 1 -1.850 0.285 -1.058 0.00 0.00 +0.199 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.306 0.799 -4.211 0.00 0.00 +0.087 C ATOM 12 N LIG 1 -2.554 -0.123 -3.351 0.00 0.00 -0.254 N ATOM 13 C LIG 1 -3.962 -0.846 -3.404 0.00 0.00 +0.355 C ATOM 14 O LIG 1 -4.141 -1.713 -2.559 0.00 0.00 -0.244 OA ATOM 15 N LIG 1 -4.867 -0.463 -4.366 0.00 0.00 -0.153 N ATOM 16 H LIG 1 -5.765 -0.938 -4.385 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -4.644 0.519 -5.306 0.00 0.00 +0.285 C ATOM 18 O LIG 1 -5.479 0.836 -6.154 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -3.304 1.196 -5.243 0.00 0.00 +0.081 C ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 N LIG 1 0.596 1.792 -2.186 0.00 0.00 +0.118 NA ATOM 21 N LIG 1 1.315 1.920 -3.189 0.00 0.00 -0.012 NA ATOM 22 N LIG 1 2.033 2.060 -4.193 0.00 0.00 -0.328 NA ATOM 23 H LIG 1 2.399 1.160 -4.521 0.00 0.00 +0.000 HD ENDBRANCH 3 20 BRANCH 3 24 ATOM 24 C LIG 1 1.826 -0.137 -1.420 0.00 0.00 +0.242 C BRANCH 24 25 ATOM 25 O LIG 1 2.450 0.691 -0.455 0.00 0.00 -0.215 OA ATOM 26 H LIG 1 3.335 0.322 -0.293 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 4 ENDMDL MODEL 2388 REMARK Name = DCSD002653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.141 A ATOM 2 C LIG 1 1.883 -4.280 5.378 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.387 -5.101 6.391 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.148 -4.574 7.660 0.00 0.00 +0.172 A ATOM 5 C LIG 1 1.405 -3.227 7.916 0.00 0.00 +0.175 A ATOM 6 C LIG 1 1.900 -2.407 6.903 0.00 0.00 +0.077 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 0.663 -5.384 8.642 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 0.428 -6.748 8.300 0.00 0.00 +0.253 C ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 1.177 -2.700 9.152 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 1.466 -1.315 9.329 0.00 0.00 +0.253 C ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.471 OA BRANCH 11 12 ATOM 12 C LIG 1 3.887 -1.498 4.896 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 5.864 -0.766 1.170 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.021 0.203 1.714 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.377 -0.036 2.929 0.00 0.00 -0.001 A ATOM 16 C LIG 1 4.576 -1.244 3.598 0.00 0.00 +0.021 A ATOM 17 C LIG 1 5.418 -2.213 3.053 0.00 0.00 -0.001 A ATOM 18 C LIG 1 6.062 -1.974 1.839 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 2.131 -4.861 4.024 0.00 0.00 +0.200 C BRANCH 19 20 ATOM 20 C LIG 1 0.925 -4.789 3.096 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.015 -5.819 3.095 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -1.120 -5.755 2.246 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -1.284 -4.660 1.397 0.00 0.00 +0.071 A ATOM 24 C LIG 1 -0.343 -3.630 1.398 0.00 0.00 +0.004 A ATOM 25 C LIG 1 0.761 -3.695 2.247 0.00 0.00 -0.002 A BRANCH 23 26 ATOM 26 C LIG 1 -2.465 -4.589 0.489 0.00 0.00 +0.419 C ATOM 27 F LIG 1 -3.650 -4.601 1.168 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -2.538 -5.628 -0.395 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -2.497 -3.462 -0.282 0.00 0.00 -0.166 F ENDBRANCH 23 26 ENDBRANCH 19 20 BRANCH 19 30 ATOM 30 O LIG 1 2.601 -6.220 4.083 0.00 0.00 -0.213 OA ATOM 31 H LIG 1 2.838 -6.454 3.176 0.00 0.00 +0.000 HD ENDBRANCH 19 30 ENDBRANCH 2 19 TORSDOF 9 ENDMDL MODEL 2389 REMARK Name = DCSD002654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.982 -0.747 -0.705 0.00 0.00 +0.145 A ATOM 2 C LIG 1 4.857 -1.474 -1.095 0.00 0.00 +0.076 A ATOM 3 C LIG 1 4.478 -1.503 -2.437 0.00 0.00 +0.046 A ATOM 4 C LIG 1 5.222 -0.806 -3.389 0.00 0.00 +0.173 A ATOM 5 C LIG 1 6.347 -0.079 -2.998 0.00 0.00 +0.175 A ATOM 6 C LIG 1 6.726 -0.049 -1.656 0.00 0.00 +0.077 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.199 C ATOM 8 O LIG 1 3.946 -3.454 -0.249 0.00 0.00 -0.286 OA BRANCH 7 9 ATOM 9 C LIG 1 3.392 -1.576 1.030 0.00 0.00 +0.039 A ATOM 10 C LIG 1 3.199 -2.272 2.224 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.572 -1.647 3.301 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.137 -0.327 3.186 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.329 0.369 1.992 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.957 -0.256 0.914 0.00 0.00 +0.003 A BRANCH 12 15 ATOM 15 C LIG 1 1.467 0.342 4.338 0.00 0.00 +0.419 C ATOM 16 F LIG 1 2.263 0.403 5.445 0.00 0.00 -0.166 F ATOM 17 F LIG 1 0.322 -0.284 4.744 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.096 1.632 4.083 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 19 ATOM 19 O LIG 1 4.841 -0.842 -4.696 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 3.680 -1.608 -5.011 0.00 0.00 +0.253 C ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 O LIG 1 7.082 0.607 -3.917 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 8.216 1.325 -3.436 0.00 0.00 +0.253 C ENDBRANCH 5 21 BRANCH 1 23 ATOM 23 O LIG 1 6.369 -0.705 0.601 0.00 0.00 -0.470 OA BRANCH 23 24 ATOM 24 C LIG 1 7.036 0.476 1.042 0.00 0.00 +0.232 C BRANCH 24 28 ATOM 25 C LIG 1 6.264 1.043 5.223 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.369 0.297 4.813 0.00 0.00 -0.000 A ATOM 27 C LIG 1 7.620 0.113 3.453 0.00 0.00 -0.001 A ATOM 28 C LIG 1 6.766 0.674 2.504 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.661 1.420 2.915 0.00 0.00 -0.001 A ATOM 30 C LIG 1 5.410 1.604 4.274 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8 ENDMDL MODEL 2390 REMARK Name = DCSD002655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.256 -0.383 1.139 0.00 0.00 -0.258 N ATOM 2 C LIG 1 -1.754 -1.361 -0.003 0.00 0.00 +0.354 C ATOM 3 O LIG 1 -2.732 -2.070 0.155 0.00 0.00 -0.244 OA ATOM 4 N LIG 1 -0.863 -1.249 -1.043 0.00 0.00 -0.191 NA ATOM 5 C LIG 1 0.036 -0.384 -0.705 0.00 0.00 +0.102 A ATOM 6 C LIG 1 1.203 0.064 -1.475 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.964 1.019 -0.923 0.00 0.00 +0.077 A ATOM 8 C LIG 1 1.682 1.627 0.361 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.655 1.265 1.143 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.213 0.188 0.655 0.00 0.00 +0.086 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -3.026 0.243 4.892 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -1.651 0.415 4.732 0.00 0.00 +0.083 A ATOM 13 C LIG 1 -1.063 0.206 3.485 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -1.849 -0.175 2.397 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -3.224 -0.347 2.558 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -3.812 -0.138 3.805 0.00 0.00 +0.012 A BRANCH 12 17 ATOM 17 C LIG 1 -0.777 0.822 5.875 0.00 0.00 +0.419 C ATOM 18 F LIG 1 -0.815 -0.072 6.904 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.119 2.026 6.418 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.539 0.942 5.537 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 11 21 ATOM 21 C LIG 1 -3.653 0.452 6.162 0.00 0.00 +0.100 C ATOM 22 N LIG 1 -4.162 0.621 7.191 0.00 0.00 -0.191 NA ENDBRANCH 11 21 ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 3.127 1.458 -1.702 0.00 0.00 +0.341 C ATOM 24 O LIG 1 3.171 1.433 -2.921 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 4.091 1.876 -0.843 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 5.298 2.339 -1.457 0.00 0.00 +0.209 C ATOM 27 C LIG 1 6.268 2.767 -0.377 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 7 23 TORSDOF 6 ENDMDL MODEL 2391 REMARK Name = DCSD002656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.842 -0.753 1.230 0.00 0.00 +0.120 A ATOM 2 N LIG 1 4.591 -1.220 1.415 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 3.590 -0.394 1.050 0.00 0.00 +0.223 A ATOM 4 C LIG 1 3.832 0.854 0.521 0.00 0.00 +0.261 A ATOM 5 N LIG 1 5.082 1.321 0.336 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 6.083 0.495 0.700 0.00 0.00 +0.107 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 7.438 0.980 0.510 0.00 0.00 +0.059 C ATOM 8 C LIG 1 8.673 0.208 0.855 0.00 0.00 +0.123 C ATOM 9 N LIG 1 9.788 1.127 0.477 0.00 0.00 -0.168 NA ATOM 10 N LIG 1 9.223 2.240 -0.006 0.00 0.00 -0.247 N ATOM 11 C LIG 1 9.939 3.404 -0.489 0.00 0.00 +0.154 C ATOM 12 C LIG 1 7.831 2.151 0.014 0.00 0.00 +0.098 C ENDBRANCH 6 7 BRANCH 3 13 ATOM 13 N LIG 1 2.254 -0.823 1.218 0.00 0.00 -0.102 N ATOM 14 H LIG 1 2.079 -1.708 1.646 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.511 -0.194 0.994 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 4 16 ATOM 16 O LIG 1 2.803 1.681 0.154 0.00 0.00 -0.461 OA BRANCH 16 17 ATOM 17 C LIG 1 3.055 2.582 -0.917 0.00 0.00 +0.186 C ATOM 18 C LIG 1 3.517 3.930 -0.369 0.00 0.00 +0.132 C ATOM 19 N LIG 1 2.566 4.911 -0.895 0.00 0.00 -0.214 NA ATOM 20 H LIG 1 2.889 5.211 -1.816 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 1.304 4.198 -1.060 0.00 0.00 +0.093 C ATOM 22 C LIG 1 1.750 2.871 -1.645 0.00 0.00 +0.064 C ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 4 ENDMDL MODEL 2392 REMARK Name = DCSD002657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.146 -2.143 3.773 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.286 -1.236 4.810 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -0.911 -0.043 4.693 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 -1.419 0.251 3.475 0.00 0.00 +0.166 A ATOM 5 C LIG 1 -1.331 -0.586 2.375 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.681 -1.805 2.535 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.913 -0.220 1.022 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.410 -1.458 0.253 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.983 -1.065 -1.107 0.00 0.00 +0.097 C ATOM 10 N LIG 1 -2.018 -0.273 -1.870 0.00 0.00 -0.246 N ATOM 11 C LIG 1 -1.521 0.931 -1.197 0.00 0.00 +0.097 C ATOM 12 C LIG 1 -1.653 -0.655 -3.164 0.00 0.00 +0.405 C ATOM 13 O LIG 1 -2.067 -1.664 -3.732 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -0.917 0.581 0.162 0.00 0.00 +0.026 C BRANCH 12 15 ATOM 15 O LIG 1 -0.772 0.219 -3.744 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.346 -0.102 -5.073 0.00 0.00 +0.138 C ATOM 17 C LIG 1 0.360 -1.457 -5.043 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.614 0.995 -5.527 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.576 -0.149 -5.980 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 1.578 -3.739 4.843 0.00 0.00 +0.041 A ATOM 21 C LIG 1 0.534 -3.397 3.972 0.00 0.00 +0.104 A ATOM 22 N LIG 1 0.215 -4.537 3.259 0.00 0.00 -0.169 N ATOM 23 H LIG 1 -0.495 -4.644 2.544 0.00 0.00 +0.000 HD ATOM 24 N LIG 1 1.054 -5.651 3.659 0.00 0.00 -0.247 N ATOM 25 C LIG 1 1.014 -6.981 3.145 0.00 0.00 +0.154 C ATOM 26 C LIG 1 1.881 -5.134 4.633 0.00 0.00 +0.097 A ENDBRANCH 1 21 BRANCH 4 27 ATOM 27 N LIG 1 -2.080 1.495 3.316 0.00 0.00 -0.107 N ATOM 28 H LIG 1 -2.108 2.126 4.087 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 -2.417 1.749 2.413 0.00 0.00 +0.000 HD ENDBRANCH 4 27 TORSDOF 5 ENDMDL MODEL 2393 REMARK Name = DCSD002658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.936 1.177 1.130 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.542 0.080 0.385 0.00 0.00 +0.061 A ATOM 3 N LIG 1 -0.983 -1.231 0.424 0.00 0.00 -0.238 N ATOM 4 N LIG 1 -0.234 -2.061 -0.452 0.00 0.00 -0.116 NA ATOM 5 H LIG 1 -0.886 -2.501 -1.101 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.652 -1.133 -1.208 0.00 0.00 +0.215 C ATOM 7 C LIG 1 0.450 0.213 -0.589 0.00 0.00 +0.023 A ATOM 8 C LIG 1 1.063 1.424 -0.855 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.667 2.532 -0.107 0.00 0.00 +0.140 A ATOM 10 F LIG 1 1.237 3.724 -0.329 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -0.325 2.410 0.880 0.00 0.00 +0.031 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.227 -1.652 1.017 0.00 0.00 +0.091 C ATOM 13 C LIG 1 -3.323 -1.582 -0.036 0.00 0.00 +0.023 C ATOM 14 C LIG 1 -2.064 -3.062 1.568 0.00 0.00 +0.023 C ENDBRANCH 3 12 BRANCH 6 15 ATOM 15 C LIG 1 2.041 -1.648 -1.050 0.00 0.00 +0.339 C ATOM 16 O LIG 1 2.955 -1.010 -0.547 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.116 -2.915 -1.548 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 3.403 -3.535 -1.460 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 2394 REMARK Name = DCSD002659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 3 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.176 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.325 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.162 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.095 0.116 -0.302 0.00 0.00 +0.084 N ATOM 9 O LIG 1 0.300 -0.484 -1.331 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -0.766 1.175 -0.365 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 N LIG 1 2.310 0.846 1.097 0.00 0.00 -0.121 N ATOM 12 H LIG 1 2.098 1.280 0.223 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.111 1.113 1.632 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 2395 REMARK Name = DCSD002660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.670 -0.922 -1.000 0.00 0.00 +0.114 C ATOM 2 C LIG 1 1.275 -0.343 0.362 0.00 0.00 +0.118 C ATOM 3 N LIG 1 -0.184 -0.238 0.499 0.00 0.00 -0.244 N ATOM 4 C LIG 1 -0.925 -1.477 0.266 0.00 0.00 +0.097 C ATOM 5 C LIG 1 -0.610 -2.045 -1.113 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -0.855 0.933 0.862 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.073 1.016 1.009 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.899 -2.209 -1.313 0.00 0.00 +0.025 C ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 1.428 0.060 -2.039 0.00 0.00 -0.219 N ATOM 10 H LIG 1 0.597 -0.048 -2.603 0.00 0.00 +0.000 HD BRANCH 9 15 ATOM 11 C LIG 1 3.849 3.207 -2.840 0.00 0.00 +0.129 A ATOM 12 N LIG 1 2.741 3.065 -3.594 0.00 0.00 -0.243 NA ATOM 13 C LIG 1 1.958 2.008 -3.301 0.00 0.00 +0.092 A ATOM 14 C LIG 1 0.729 1.848 -4.132 0.00 0.00 +0.055 C ATOM 15 C LIG 1 2.271 1.125 -2.291 0.00 0.00 +0.162 A ATOM 16 N LIG 1 3.379 1.268 -1.537 0.00 0.00 -0.215 NA ATOM 17 C LIG 1 4.162 2.325 -1.830 0.00 0.00 +0.159 A ATOM 18 CL LIG 1 5.567 2.498 -0.870 0.00 0.00 -0.060 Cl ENDBRANCH 9 15 ENDBRANCH 1 9 BRANCH 6 19 ATOM 19 O LIG 1 -0.008 1.995 1.037 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.620 3.235 1.409 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -1.592 3.648 0.305 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.493 4.270 1.558 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.352 3.038 2.735 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 4 ENDMDL MODEL 2396 REMARK Name = DCSD002661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.053 A ATOM 3 BR LIG 1 -0.166 0.305 -0.720 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.112 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.895 -0.250 3.631 0.00 0.00 +0.033 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 0.934 -2.138 4.720 0.00 0.00 +0.191 C ATOM 10 O LIG 1 1.539 -1.623 5.662 0.00 0.00 -0.290 OA ATOM 11 C LIG 1 0.359 -3.509 4.930 0.00 0.00 +0.079 C ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 2397 REMARK Name = DCSD002662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.932 3.174 0.287 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.118 2.229 0.903 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.180 2.597 1.217 0.00 0.00 +0.166 A ATOM 4 N LIG 1 -0.704 3.817 0.962 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.117 4.709 0.363 0.00 0.00 +0.101 A ATOM 6 C LIG 1 1.429 4.440 0.009 0.00 0.00 +0.022 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.667 0.853 1.203 0.00 0.00 +0.044 C ATOM 8 C LIG 1 2.318 0.759 2.586 0.00 0.00 +0.093 C ATOM 9 N LIG 1 3.370 -0.240 2.408 0.00 0.00 -0.218 NA ATOM 10 H LIG 1 2.937 -1.164 2.364 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 3.957 0.062 1.106 0.00 0.00 +0.089 C ATOM 12 C LIG 1 2.752 0.364 0.230 0.00 0.00 +0.025 C ENDBRANCH 2 7 BRANCH 6 13 ATOM 13 C LIG 1 2.252 5.448 -0.634 0.00 0.00 +0.043 C ATOM 14 C LIG 1 3.659 5.272 -1.056 0.00 0.00 +0.124 C ATOM 15 N LIG 1 3.986 6.599 -1.642 0.00 0.00 -0.146 NA ATOM 16 N LIG 1 2.979 7.356 -1.565 0.00 0.00 -0.146 NA ATOM 17 C LIG 1 1.941 6.692 -0.971 0.00 0.00 +0.124 C ENDBRANCH 6 13 BRANCH 3 18 ATOM 18 N LIG 1 -1.013 1.637 1.844 0.00 0.00 -0.107 N ATOM 19 H LIG 1 -1.963 1.874 2.032 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -0.659 0.718 1.996 0.00 0.00 +0.000 HD ENDBRANCH 3 18 TORSDOF 3 ENDMDL MODEL 2398 REMARK Name = DCSD002663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.714 -1.616 -0.593 0.00 0.00 +0.141 A ATOM 2 S LIG 1 -1.526 -2.806 -1.814 0.00 0.00 -0.031 S ATOM 3 C LIG 1 -3.230 -2.996 -1.761 0.00 0.00 +0.209 A ATOM 4 N LIG 1 -3.845 -2.221 -0.894 0.00 0.00 -0.124 NA ATOM 5 N LIG 1 -2.956 -1.411 -0.209 0.00 0.00 -0.141 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.500 -0.899 -0.043 0.00 0.00 +0.180 C ATOM 7 O LIG 1 -0.732 -0.588 1.338 0.00 0.00 -0.347 OA ATOM 8 C LIG 1 0.397 0.070 1.916 0.00 0.00 +0.161 C ATOM 9 C LIG 1 0.699 1.362 1.167 0.00 0.00 +0.121 C ATOM 10 N LIG 1 0.945 1.093 -0.253 0.00 0.00 -0.212 NA ATOM 11 H LIG 1 1.083 1.973 -0.748 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -0.206 0.387 -0.828 0.00 0.00 +0.125 C ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 N LIG 1 -3.772 -3.917 -2.615 0.00 0.00 -0.134 N ATOM 14 H LIG 1 -3.130 -4.444 -3.236 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -5.139 -4.286 -2.798 0.00 0.00 +0.345 C ATOM 16 O LIG 1 -6.088 -3.806 -2.183 0.00 0.00 -0.249 OA ATOM 17 N LIG 1 -5.282 -5.275 -3.776 0.00 0.00 -0.187 N ATOM 18 H LIG 1 -4.448 -5.620 -4.240 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 -6.561 -5.827 -4.157 0.00 0.00 +0.117 C ATOM 20 C LIG 1 -7.015 -6.857 -3.180 0.00 0.00 +0.025 C ENDBRANCH 17 19 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2399 REMARK Name = DCSD002664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.315 0.232 -0.125 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.208 0.713 0.907 0.00 0.00 +0.264 C ATOM 3 O LIG 1 -0.594 1.458 1.797 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.214 0.245 0.743 0.00 0.00 +0.098 C ATOM 5 C LIG 1 1.404 -0.660 -0.432 0.00 0.00 +0.145 C ATOM 6 C LIG 1 0.433 -1.035 -1.271 0.00 0.00 +0.056 C ATOM 7 C LIG 1 -0.940 -0.552 -1.071 0.00 0.00 +0.082 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.686 0.723 0.084 0.00 0.00 +0.136 C BRANCH 8 14 ATOM 9 C LIG 1 -4.471 1.520 -3.151 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.994 2.800 -3.433 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.086 3.412 -2.568 0.00 0.00 +0.085 A ATOM 12 C LIG 1 -2.655 2.743 -1.422 0.00 0.00 -0.007 A ATOM 13 C LIG 1 -1.681 3.396 -0.492 0.00 0.00 +0.032 C ATOM 14 C LIG 1 -3.132 1.463 -1.141 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -4.040 0.852 -2.005 0.00 0.00 -0.003 A BRANCH 11 16 ATOM 16 N LIG 1 -2.614 4.708 -2.871 0.00 0.00 -0.128 N ATOM 17 H LIG 1 -1.928 5.127 -2.277 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -2.903 5.144 -3.723 0.00 0.00 +0.000 HD ENDBRANCH 11 16 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 5 19 ATOM 19 O LIG 1 2.692 -1.122 -0.632 0.00 0.00 -0.475 OA BRANCH 19 20 ATOM 20 C LIG 1 3.611 -0.079 -0.839 0.00 0.00 +0.211 C BRANCH 20 21 ATOM 21 C LIG 1 4.865 -0.623 -1.517 0.00 0.00 +0.080 C BRANCH 21 22 ATOM 22 C LIG 1 4.587 -1.214 -2.869 0.00 0.00 +0.011 A ATOM 23 S LIG 1 5.002 -2.847 -3.178 0.00 0.00 -0.091 S ATOM 24 C LIG 1 4.413 -2.750 -4.783 0.00 0.00 +0.035 A ATOM 25 C LIG 1 3.912 -1.500 -5.075 0.00 0.00 +0.007 A ATOM 26 C LIG 1 4.012 -0.611 -3.967 0.00 0.00 +0.003 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 7 ENDMDL MODEL 2400 REMARK Name = DCSD002665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.147 3.195 -1.791 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 0.617 3.106 -0.403 0.00 0.00 +0.073 C ATOM 3 C LIG 1 1.928 2.321 -0.313 0.00 0.00 +0.027 C ATOM 4 C LIG 1 1.832 0.938 -0.956 0.00 0.00 +0.082 C ATOM 5 C LIG 1 1.174 1.006 -2.334 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -0.099 1.858 -2.347 0.00 0.00 +0.073 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.097 -0.007 -0.050 0.00 0.00 +0.258 C ATOM 8 O LIG 1 -0.117 -0.176 -0.141 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 1.934 -0.605 0.873 0.00 0.00 -0.092 N ATOM 10 H LIG 1 2.929 -0.404 0.872 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 1.397 -1.479 1.796 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 0.625 -1.958 1.335 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.103 -2.191 1.974 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 C LIG 1 -1.064 4.011 -1.869 0.00 0.00 +0.099 C BRANCH 14 20 ATOM 15 C LIG 1 -1.030 7.603 -0.657 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.193 8.204 -1.597 0.00 0.00 +0.011 A ATOM 17 C LIG 1 0.361 7.442 -2.626 0.00 0.00 +0.057 A ATOM 18 CL LIG 1 1.395 8.184 -3.784 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 0.078 6.080 -2.715 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.760 5.478 -1.775 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -1.313 6.240 -0.746 0.00 0.00 -0.003 A ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 2401 REMARK Name = DCSD002666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.257 0.788 2.545 0.00 0.00 -0.442 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.402 -0.269 2.446 0.00 0.00 +0.337 C ATOM 3 O LIG 1 0.108 -1.051 3.340 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 -0.144 -0.342 1.057 0.00 0.00 +0.187 C ATOM 5 N LIG 1 -0.332 -1.740 0.736 0.00 0.00 -0.259 N ATOM 6 C LIG 1 -1.568 -2.163 0.069 0.00 0.00 +0.175 C ATOM 7 S LIG 1 -2.306 -0.561 -0.605 0.00 0.00 +0.061 S ATOM 8 O LIG 1 -1.501 -0.245 -1.832 0.00 0.00 -0.254 OA ATOM 9 C LIG 1 -0.701 -3.090 -0.798 0.00 0.00 +0.164 C ATOM 10 BR LIG 1 -0.860 -4.984 -0.476 0.00 0.00 -0.069 Br ATOM 11 C LIG 1 0.499 -2.495 -0.038 0.00 0.00 +0.240 C ATOM 12 O LIG 1 1.704 -2.549 -0.140 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -1.502 0.361 0.847 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -2.465 0.252 2.039 0.00 0.00 +0.016 C ATOM 15 C LIG 1 -1.325 1.831 0.457 0.00 0.00 +0.016 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 1.856 0.978 3.831 0.00 0.00 +0.213 C BRANCH 16 20 ATOM 17 C LIG 1 5.418 -1.416 4.169 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.019 -0.931 2.924 0.00 0.00 -0.000 A ATOM 19 C LIG 1 3.865 -0.155 2.814 0.00 0.00 -0.001 A ATOM 20 C LIG 1 3.109 0.135 3.950 0.00 0.00 +0.022 A ATOM 21 C LIG 1 3.508 -0.350 5.196 0.00 0.00 -0.001 A ATOM 22 C LIG 1 4.662 -1.126 5.305 0.00 0.00 -0.000 A ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 2.100 2.444 4.128 0.00 0.00 +0.022 A ATOM 24 C LIG 1 2.357 3.333 3.084 0.00 0.00 -0.001 A ATOM 25 C LIG 1 2.582 4.683 3.356 0.00 0.00 -0.000 A ATOM 26 C LIG 1 2.550 5.143 4.672 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.294 4.255 5.716 0.00 0.00 -0.000 A ATOM 28 C LIG 1 2.068 2.905 5.444 0.00 0.00 -0.001 A ENDBRANCH 16 23 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 2402 REMARK Name = DCSD002667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.103 C ATOM 2 N LIG 1 2.875 -1.013 4.826 0.00 0.00 -0.148 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.858 -0.362 0.625 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.816 -0.384 2.019 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.827 -1.753 1.938 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.869 -1.732 0.544 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.432 -1.215 4.835 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.184 -2.295 5.683 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.042 -2.401 6.338 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.022 -1.427 6.145 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.775 -0.346 5.297 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.548 -0.241 4.643 0.00 0.00 +0.002 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 N LIG 1 2.743 -1.041 6.209 0.00 0.00 -0.148 NA ATOM 16 C LIG 1 3.865 -0.953 6.862 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 5.180 -0.802 6.194 0.00 0.00 +0.019 A ATOM 18 C LIG 1 5.428 0.305 5.382 0.00 0.00 +0.002 A ATOM 19 C LIG 1 6.665 0.447 4.753 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.654 -0.519 4.936 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.407 -1.626 5.748 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.170 -1.767 6.377 0.00 0.00 +0.002 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 C LIG 1 3.828 -1.015 8.358 0.00 0.00 +0.019 A ATOM 24 C LIG 1 2.826 -1.742 9.001 0.00 0.00 +0.002 A ATOM 25 C LIG 1 2.791 -1.801 10.394 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.758 -1.132 11.144 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.760 -0.405 10.502 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.795 -0.346 9.108 0.00 0.00 +0.002 A ENDBRANCH 16 23 ENDBRANCH 2 15 TORSDOF 5 ENDMDL MODEL 2403 REMARK Name = DCSD002668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.088 A ATOM 4 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.135 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.065 S ATOM 7 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2404 REMARK Name = DCSD002669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.192 N ATOM 2 H LIG 1 0.930 -0.657 4.474 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.634 -1.617 5.058 0.00 0.00 +0.183 A ATOM 4 N LIG 1 3.381 -2.698 4.751 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 4.190 -3.129 5.737 0.00 0.00 +0.225 A ATOM 6 CL LIG 1 5.152 -4.497 5.392 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 4.321 -2.597 6.968 0.00 0.00 -0.213 NA ATOM 8 C LIG 1 3.546 -1.519 7.207 0.00 0.00 +0.134 A ATOM 9 C LIG 1 2.675 -0.979 6.282 0.00 0.00 +0.192 A ATOM 10 F LIG 1 1.927 0.092 6.566 0.00 0.00 -0.200 F ENDBRANCH 1 3 BRANCH 1 14 ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 13 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.072 A ATOM 15 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 16 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2405 REMARK Name = DCSD002670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.133 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.170 A ATOM 7 CL LIG 1 1.111 1.875 4.330 0.00 0.00 -0.059 Cl ATOM 8 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.188 A ATOM 9 F LIG 1 1.637 1.558 1.376 0.00 0.00 -0.200 F ENDROOT TORSDOF 0 ENDMDL MODEL 2406 REMARK Name = DCSD002671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.015 A ATOM 4 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 -0.001 C ATOM 5 C LIG 1 4.906 -2.090 -3.107 0.00 0.00 +0.033 C ATOM 6 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 7 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 9 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 2407 REMARK Name = DCSD002672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 0.470 0.516 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.021 1.446 -0.484 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.772 1.387 -0.987 0.00 0.00 +0.100 A ATOM 4 N LIG 1 -0.099 0.388 -0.543 0.00 0.00 -0.228 N ATOM 5 N LIG 1 -1.358 0.226 -0.955 0.00 0.00 -0.158 NA ATOM 6 C LIG 1 -1.880 -0.966 -0.214 0.00 0.00 +0.182 C ATOM 7 C LIG 1 -0.746 -1.396 0.668 0.00 0.00 +0.047 C ATOM 8 C LIG 1 0.266 -0.566 0.415 0.00 0.00 +0.085 A ATOM 9 C LIG 1 1.607 -0.493 0.947 0.00 0.00 +0.019 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.161 -2.040 -1.233 0.00 0.00 +0.407 C ATOM 11 O LIG 1 -3.356 -2.448 -1.256 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 -1.171 -2.393 -1.931 0.00 0.00 -0.239 OA ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 2408 REMARK Name = DCSD002673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.206 0.951 1.109 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -2.363 -0.483 1.329 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.391 -1.329 0.939 0.00 0.00 +0.100 A ATOM 4 N LIG 1 -0.241 -0.820 0.326 0.00 0.00 -0.228 N ATOM 5 N LIG 1 0.787 -1.559 -0.102 0.00 0.00 -0.158 NA ATOM 6 C LIG 1 1.776 -0.594 -0.677 0.00 0.00 +0.184 C ATOM 7 C LIG 1 1.132 0.748 -0.505 0.00 0.00 +0.119 C ATOM 8 C LIG 1 -0.045 0.550 0.089 0.00 0.00 +0.091 A ATOM 9 C LIG 1 -1.099 1.445 0.517 0.00 0.00 +0.019 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.925 -0.923 -2.126 0.00 0.00 +0.361 C ATOM 11 O LIG 1 1.660 -0.148 -3.036 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 2.392 -2.197 -2.259 0.00 0.00 -0.440 OA ATOM 13 C LIG 1 2.582 -2.646 -3.604 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 7 14 ATOM 14 C LIG 1 1.725 2.014 -0.899 0.00 0.00 +0.345 C ATOM 15 O LIG 1 1.079 3.005 -1.229 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 3.081 1.910 -0.838 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 3.814 3.086 -1.200 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 7 14 TORSDOF 4 ENDMDL MODEL 2409 REMARK Name = DCSD002674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 0.432 0.164 0.00 0.00 +0.000 N ATOM 2 H LIG 1 -0.340 1.133 0.849 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.232 -0.875 0.456 0.00 0.00 +0.000 C ATOM 4 S LIG 1 0.214 -2.106 -0.639 0.00 0.00 +0.000 S ATOM 5 S LIG 1 -0.921 -1.199 1.983 0.00 0.00 -1.000 S ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 0.452 1.043 -0.938 0.00 0.00 +0.000 C ATOM 7 N LIG 1 0.886 1.571 -1.875 0.00 0.00 +0.000 NA ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 2410 REMARK Name = DCSD002675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.227 -0.420 0.973 0.00 0.00 +0.020 A ATOM 2 C UNK 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N UNK 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 4 C UNK 1 0.730 -1.516 3.421 0.00 0.00 +0.157 A ATOM 5 C UNK 1 1.652 -0.623 2.900 0.00 0.00 +0.002 A ATOM 6 C UNK 1 2.897 -0.248 3.628 0.00 0.00 +0.033 C ATOM 7 C UNK 1 1.388 -0.068 1.652 0.00 0.00 -0.001 A ENDROOT BRANCH 4 8 ATOM 8 C UNK 1 0.967 -2.131 4.742 0.00 0.00 +0.405 C ATOM 9 O UNK 1 0.518 -1.533 5.788 0.00 0.00 -0.239 OA ATOM 10 O UNK 1 1.613 -3.241 4.797 0.00 0.00 -0.239 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 2411 REMARK Name = DCSD002676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.256 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.211 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.256 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.211 C BRANCH 12 13 ATOM 13 C LIG 1 -6.470 -4.251 -0.333 0.00 0.00 +0.338 C ATOM 14 O LIG 1 -7.366 -5.086 -0.399 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.029 -3.483 -1.368 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.687 -3.693 -2.622 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -6.082 -2.768 -3.656 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 2412 REMARK Name = DCSD002677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.214 N ATOM 2 H LIG 1 0.394 -2.718 4.004 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.601 -2.308 6.021 0.00 0.00 +0.168 A ATOM 4 N LIG 1 -0.251 -3.280 6.402 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -0.451 -3.405 7.729 0.00 0.00 +0.159 A ATOM 6 CL LIG 1 -1.533 -4.641 8.206 0.00 0.00 -0.060 Cl ATOM 7 C LIG 1 0.178 -2.588 8.642 0.00 0.00 +0.130 A ATOM 8 N LIG 1 1.030 -1.615 8.260 0.00 0.00 -0.237 NA ATOM 9 C LIG 1 1.229 -1.490 6.933 0.00 0.00 +0.135 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.140 C BRANCH 10 14 ATOM 11 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.953 -0.251 0.570 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.911 -0.273 1.964 0.00 0.00 -0.003 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 15 C LIG 1 2.729 -1.863 1.993 0.00 0.00 -0.003 A ATOM 16 C LIG 1 2.771 -1.842 0.599 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2413 REMARK Name = DCSD002678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 -0.650 -0.886 0.00 0.00 +0.089 C ATOM 2 N LIG 1 0.080 -1.292 0.238 0.00 0.00 -0.147 NA ATOM 3 N LIG 1 0.170 -0.322 1.298 0.00 0.00 -0.078 NA ATOM 4 C LIG 1 0.055 0.816 0.712 0.00 0.00 +0.395 C ATOM 5 C LIG 1 -0.218 -1.310 -2.212 0.00 0.00 +0.054 C ATOM 6 C LIG 1 -0.121 0.841 -0.734 0.00 0.00 +0.115 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.116 1.917 1.583 0.00 0.00 +0.103 N ATOM 8 O LIG 1 0.272 1.680 2.797 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 0.010 3.053 1.080 0.00 0.00 -0.575 OA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 2414 REMARK Name = DCSD002679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.072 0.882 0.487 0.00 0.00 +0.186 C ATOM 2 N LIG 1 -1.029 0.220 0.572 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 -0.872 -0.767 -0.371 0.00 0.00 +0.140 C ATOM 4 N LIG 1 0.240 -0.792 -1.047 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 1.011 0.356 -0.530 0.00 0.00 +0.186 C ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.267 -0.192 0.097 0.00 0.00 +0.407 C ATOM 7 O LIG 1 3.341 0.278 -0.372 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 2.086 -1.048 1.006 0.00 0.00 -0.239 OA ENDBRANCH 5 6 BRANCH 1 9 ATOM 9 C LIG 1 0.284 2.047 1.350 0.00 0.00 +0.407 C ATOM 10 OXT LIG 1 -0.657 2.344 2.173 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.394 2.680 1.217 0.00 0.00 -0.239 OA ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -1.972 -1.754 -0.558 0.00 0.00 +0.066 C BRANCH 12 13 ATOM 13 C LIG 1 -1.784 -2.964 0.350 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -2.861 -4.021 0.150 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2415 REMARK Name = DCSD002680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.881 0.612 -0.397 0.00 0.00 +0.123 C ATOM 2 N LIG 1 -0.054 1.591 -0.328 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 1.176 0.947 0.185 0.00 0.00 +0.199 C ATOM 4 N LIG 1 0.951 -0.501 0.397 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -0.281 -0.659 0.040 0.00 0.00 +0.137 C ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -0.911 -1.989 0.102 0.00 0.00 +0.193 C ATOM 7 O LIG 1 -0.232 -3.003 -0.045 0.00 0.00 -0.290 OA ATOM 8 C LIG 1 -2.391 -2.053 0.358 0.00 0.00 +0.079 C ENDBRANCH 5 6 TORSDOF 1 ENDMDL MODEL 2416 REMARK Name = DCSD002681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.907 -5.387 4.864 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.142 -4.255 4.573 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.293 -3.540 3.365 0.00 0.00 +0.058 A ATOM 4 N LIG 1 2.507 -2.399 3.064 0.00 0.00 -0.286 N ATOM 5 C LIG 1 2.252 -1.905 1.760 0.00 0.00 +0.058 A ATOM 6 C LIG 1 3.096 -2.235 0.681 0.00 0.00 +0.043 A ATOM 7 S LIG 1 4.555 -3.238 0.881 0.00 0.00 -0.084 S ATOM 8 C LIG 1 2.835 -1.749 -0.613 0.00 0.00 +0.008 A ATOM 9 C LIG 1 1.728 -0.943 -0.859 0.00 0.00 +0.001 A ATOM 10 C LIG 1 0.873 -0.619 0.184 0.00 0.00 +0.001 A ATOM 11 C LIG 1 1.131 -1.096 1.472 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.240 -4.032 2.445 0.00 0.00 +0.043 A ATOM 13 C LIG 1 5.011 -5.169 2.745 0.00 0.00 +0.008 A ATOM 14 C LIG 1 4.845 -5.843 3.950 0.00 0.00 +0.001 A ENDROOT BRANCH 4 15 ATOM 15 C LIG 1 1.849 -1.717 4.186 0.00 0.00 +0.097 C BRANCH 15 16 ATOM 16 C LIG 1 2.865 -1.178 5.211 0.00 0.00 +0.036 C ATOM 17 C LIG 1 2.126 -0.467 6.351 0.00 0.00 +0.003 C BRANCH 16 18 ATOM 18 C LIG 1 3.944 -0.269 4.597 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 N LIG 1 4.921 0.143 5.577 0.00 0.00 -0.270 NA ATOM 20 C LIG 1 5.900 -0.923 5.830 0.00 0.00 +0.090 C ATOM 21 C LIG 1 5.617 1.364 5.149 0.00 0.00 +0.090 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 2417 REMARK Name = DCSD002682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.163 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.100 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.931 -2.140 4.720 0.00 0.00 +0.359 C ATOM 8 O LIG 1 1.544 -1.617 5.660 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 0.357 -3.380 4.776 0.00 0.00 -0.440 OA ATOM 10 C LIG 1 0.486 -4.098 6.008 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 11 ATOM 11 C LIG 1 2.868 -0.254 3.610 0.00 0.00 +0.343 C ATOM 12 O LIG 1 3.749 -1.054 3.948 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 2.917 1.090 3.857 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.070 1.578 4.552 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 2418 REMARK Name = DCSD002683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.950 -1.580 3.032 0.00 0.00 +0.002 A ATOM 2 C LIG 1 4.699 -1.891 2.499 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 4 C LIG 1 3.869 0.272 3.184 0.00 0.00 +0.021 A ATOM 5 C LIG 1 5.120 0.582 3.718 0.00 0.00 +0.081 A ATOM 6 C LIG 1 6.160 -0.344 3.642 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 13 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 3 7 BRANCH 5 14 ATOM 14 C LIG 1 5.343 1.887 4.362 0.00 0.00 +0.388 C ATOM 15 O LIG 1 6.507 2.149 4.847 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 4.366 2.725 4.419 0.00 0.00 -0.241 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2419 REMARK Name = DCSD002684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.154 -0.203 0.144 0.00 0.00 +0.182 C ATOM 2 O LIG 1 2.368 -0.196 0.297 0.00 0.00 -0.294 OA ATOM 3 C LIG 1 0.327 -1.452 0.033 0.00 0.00 +0.180 C ATOM 4 N LIG 1 -0.990 -0.879 -0.129 0.00 0.00 -0.197 N ATOM 5 H LIG 1 -1.813 -1.464 -0.236 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.081 0.507 -0.133 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -2.089 1.185 -0.256 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.311 1.038 0.045 0.00 0.00 +0.153 C ENDROOT TORSDOF 0 ENDMDL MODEL 2420 REMARK Name = DCSD002685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.088 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.055 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.210 A ATOM 8 F LIG 1 -0.242 0.041 -0.071 0.00 0.00 -0.198 F ATOM 9 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.317 A ATOM 10 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.082 A ATOM 11 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.057 A ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 1.212 -2.154 -1.001 0.00 0.00 +0.083 N ATOM 13 O LIG 1 0.026 -2.000 -1.380 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 1.913 -3.120 -1.385 0.00 0.00 -0.576 OA ENDBRANCH 9 12 BRANCH 1 15 ATOM 15 N LIG 1 5.773 -1.581 1.267 0.00 0.00 -0.194 N ATOM 16 H LIG 1 5.250 -2.425 1.064 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 7.781 -2.938 1.279 0.00 0.00 +0.019 A ATOM 18 C LIG 1 7.160 -1.704 1.085 0.00 0.00 +0.073 A ATOM 19 C LIG 1 7.916 -0.593 0.712 0.00 0.00 +0.030 A ATOM 20 C LIG 1 9.294 -0.716 0.531 0.00 0.00 +0.086 A ATOM 21 CL LIG 1 10.222 0.660 0.072 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 9.915 -1.950 0.725 0.00 0.00 +0.151 A ATOM 23 F LIG 1 11.239 -2.083 0.556 0.00 0.00 -0.203 F ATOM 24 C LIG 1 9.159 -3.060 1.099 0.00 0.00 +0.032 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 2421 REMARK Name = DCSD002686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.243 1.628 -0.684 0.00 0.00 +0.081 A ATOM 2 C LIG 1 -0.545 2.785 -0.337 0.00 0.00 +0.317 A ATOM 3 C LIG 1 0.689 2.696 0.316 0.00 0.00 +0.210 A ATOM 4 F LIG 1 1.362 3.807 0.650 0.00 0.00 -0.198 F ATOM 5 C LIG 1 1.236 1.449 0.626 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.538 0.295 0.279 0.00 0.00 +0.090 A ATOM 7 N LIG 1 1.042 -0.977 0.567 0.00 0.00 -0.191 N ATOM 8 H LIG 1 1.938 -1.051 1.040 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.354 -2.139 0.225 0.00 0.00 +0.369 A ATOM 10 O LIG 1 0.838 -3.239 0.500 0.00 0.00 -0.243 OA ATOM 11 N LIG 1 -0.867 -2.029 -0.422 0.00 0.00 -0.189 NA ATOM 12 C LIG 1 -1.355 -0.861 -0.700 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -0.687 0.393 -0.369 0.00 0.00 +0.043 A ENDROOT BRANCH 2 14 ATOM 14 N LIG 1 -1.093 4.058 -0.651 0.00 0.00 +0.083 N ATOM 15 O LIG 1 -0.452 5.089 -0.334 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -2.200 4.115 -1.236 0.00 0.00 -0.576 OA ENDBRANCH 2 14 TORSDOF 1 ENDMDL MODEL 2422 REMARK Name = DCSD002687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.091 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.102 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.062 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.209 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.324 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.090 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.318 0.088 2.663 0.00 0.00 -0.127 N ATOM 8 H LIG 1 -1.083 0.472 2.151 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.339 0.013 3.659 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 4.013 -2.212 -0.094 0.00 0.00 +0.084 N ATOM 11 O LIG 1 3.947 -3.420 -0.424 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 5.009 -1.500 -0.362 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 C LIG 1 -0.243 0.140 -0.205 0.00 0.00 +0.102 C ATOM 14 N LIG 1 -1.093 0.628 -0.826 0.00 0.00 -0.191 NA ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 O LIG 1 3.878 -2.227 2.729 0.00 0.00 -0.465 OA ATOM 16 C LIG 1 3.739 -3.612 3.038 0.00 0.00 +0.253 C ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 2423 REMARK Name = DCSD002688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.082 -5.558 4.415 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.251 -4.802 3.208 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 0.040 -5.600 1.999 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.504 -4.910 0.732 0.00 0.00 +0.050 C ATOM 5 C LIG 1 -0.191 -3.451 0.774 0.00 0.00 +0.009 A ATOM 6 S LIG 1 -0.370 -2.423 -0.566 0.00 0.00 -0.055 S ATOM 7 C LIG 1 0.135 -1.066 0.350 0.00 0.00 +0.178 A ATOM 8 C LIG 1 0.430 -1.401 1.655 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.237 -2.792 1.908 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.480 -3.514 3.200 0.00 0.00 +0.100 C BRANCH 7 11 ATOM 11 O LIG 1 0.204 0.134 -0.218 0.00 0.00 -0.417 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.618 1.130 0.367 0.00 0.00 +0.323 C ATOM 13 O LIG 1 -1.356 0.946 1.326 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -0.468 2.443 -0.342 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 -1.979 -3.788 7.072 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.630 -4.495 5.920 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.292 -4.793 5.664 0.00 0.00 +0.027 A ATOM 18 C LIG 1 0.697 -4.386 6.559 0.00 0.00 +0.138 A ATOM 19 F LIG 1 1.986 -4.668 6.321 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.348 -3.679 7.710 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -0.990 -3.381 7.966 0.00 0.00 +0.002 A ENDBRANCH 1 17 BRANCH 1 22 ATOM 22 C LIG 1 -0.528 -6.959 4.397 0.00 0.00 +0.169 C ATOM 23 O LIG 1 -1.750 -7.114 4.464 0.00 0.00 -0.294 OA BRANCH 22 24 ATOM 24 C LIG 1 0.384 -8.159 4.332 0.00 0.00 +0.059 C ATOM 25 C LIG 1 1.459 -8.316 5.367 0.00 0.00 +0.008 C ATOM 26 C LIG 1 0.265 -9.225 5.381 0.00 0.00 +0.008 C ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 2424 REMARK Name = DCSD002689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.615 -1.284 -1.198 0.00 0.00 +0.181 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.971 -1.071 0.094 0.00 0.00 -0.257 NA ATOM 3 C LIG 1 2.673 -1.905 1.117 0.00 0.00 +0.100 C ATOM 4 C LIG 1 2.385 -3.039 1.941 0.00 0.00 -0.004 C ATOM 5 C LIG 1 1.127 -3.566 1.797 0.00 0.00 +0.006 C ATOM 6 S LIG 1 0.856 -4.953 2.834 0.00 0.00 -0.091 S ATOM 7 C LIG 1 2.454 -4.688 3.357 0.00 0.00 +0.035 C ATOM 8 C LIG 1 0.275 -2.920 0.851 0.00 0.00 +0.050 C ATOM 9 C LIG 1 3.097 -3.788 2.901 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.688 -1.826 0.118 0.00 0.00 +0.078 C ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 3.613 -0.342 -1.623 0.00 0.00 +0.013 A ATOM 12 C LIG 1 4.935 -0.595 -1.893 0.00 0.00 +0.056 A ATOM 13 CL LIG 1 5.715 -2.112 -1.784 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 5.690 0.576 -2.304 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.296 1.708 -2.432 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.969 1.976 -2.163 0.00 0.00 -0.000 A ATOM 17 C LIG 1 3.264 1.062 -1.814 0.00 0.00 -0.002 A ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C LIG 1 2.272 -2.453 -2.046 0.00 0.00 +0.336 C ATOM 19 O LIG 1 2.397 -3.613 -1.678 0.00 0.00 -0.248 OA BRANCH 18 21 ATOM 20 C LIG 1 1.447 -3.014 -4.174 0.00 0.00 +0.256 C ATOM 21 O LIG 1 1.814 -2.021 -3.254 0.00 0.00 -0.443 OA ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 2425 REMARK Name = DCSD002690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.139 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ENDROOT BRANCH 8 11 ATOM 11 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.529 -5.983 -0.993 0.00 0.00 +0.253 C ENDBRANCH 8 11 BRANCH 3 13 ATOM 13 C LIG 1 2.506 -0.206 -0.844 0.00 0.00 +0.050 C BRANCH 13 14 ATOM 14 C LIG 1 2.657 -0.161 -2.367 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 N LIG 1 1.397 0.015 -3.039 0.00 0.00 -0.205 N ATOM 16 H LIG 1 0.870 -0.816 -3.301 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.863 1.256 -3.347 0.00 0.00 +0.242 C ATOM 18 O LIG 1 1.371 2.344 -3.100 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.454 1.201 -4.046 0.00 0.00 +0.096 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2426 REMARK Name = DCSD002691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.825 1.911 0.538 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.976 2.606 0.906 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -3.220 1.952 0.986 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -4.329 2.748 1.574 0.00 0.00 +0.267 C ATOM 5 O LIG 1 -4.069 3.609 2.414 0.00 0.00 -0.268 OA ATOM 6 N LIG 1 -5.618 2.480 1.179 0.00 0.00 -0.192 N ATOM 7 H LIG 1 -6.369 2.913 1.710 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -5.988 1.638 0.077 0.00 0.00 +0.202 C ATOM 9 C LIG 1 -5.781 0.218 0.517 0.00 0.00 +0.268 C ATOM 10 O LIG 1 -6.735 -0.557 0.617 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 -4.479 -0.196 0.688 0.00 0.00 -0.178 N ATOM 12 H LIG 1 -4.348 -1.192 0.846 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -3.303 0.585 0.673 0.00 0.00 +0.078 A ATOM 14 C LIG 1 -2.123 -0.109 0.348 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -0.896 0.550 0.271 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2427 REMARK Name = DCSD002693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.416 -0.179 -1.537 0.00 0.00 +0.049 A ATOM 2 C LIG 1 0.967 1.079 -0.892 0.00 0.00 +0.259 A ATOM 3 O LIG 1 1.319 2.214 -1.158 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.062 0.887 0.247 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -0.458 2.005 1.104 0.00 0.00 +0.110 C ATOM 6 C LIG 1 -1.717 1.676 1.891 0.00 0.00 +0.028 C ATOM 7 C LIG 1 -1.584 0.352 2.643 0.00 0.00 +0.043 C ATOM 8 C LIG 1 -1.464 -0.821 1.680 0.00 0.00 +0.208 C ATOM 9 C LIG 1 -0.455 -0.583 0.588 0.00 0.00 +0.153 A ATOM 10 N LIG 1 0.033 -1.585 -0.071 0.00 0.00 -0.234 NA ATOM 11 C LIG 1 0.933 -1.368 -1.100 0.00 0.00 +0.061 A ATOM 12 C LIG 1 1.343 -2.664 -1.761 0.00 0.00 +0.052 C ENDROOT BRANCH 8 13 ATOM 13 O LIG 1 -2.695 -1.029 0.998 0.00 0.00 -0.215 OA ATOM 14 H LIG 1 -3.373 -1.186 1.677 0.00 0.00 +0.000 HD ENDBRANCH 8 13 BRANCH 1 15 ATOM 15 C LIG 1 2.426 0.015 -2.633 0.00 0.00 +0.050 C BRANCH 15 16 ATOM 16 C LIG 1 1.738 0.239 -3.965 0.00 0.00 +0.100 C ATOM 17 CL LIG 1 2.918 0.504 -5.273 0.00 0.00 -0.113 Cl ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 2428 REMARK Name = DCSD002694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.620 -0.053 2.932 0.00 0.00 +0.102 A ATOM 2 C LIG 1 2.553 0.270 1.577 0.00 0.00 +0.148 A ATOM 3 C LIG 1 2.310 -0.727 0.633 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.133 -2.048 1.044 0.00 0.00 +0.005 A ATOM 5 C LIG 1 2.200 -2.372 2.399 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.443 -1.375 3.343 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.017 -3.739 2.823 0.00 0.00 +0.111 A ATOM 8 S LIG 1 1.223 -4.829 1.761 0.00 0.00 -0.060 S ATOM 9 C LIG 1 1.420 -6.070 2.928 0.00 0.00 +0.124 A ATOM 10 C LIG 1 2.070 -5.566 4.035 0.00 0.00 +0.072 A ATOM 11 C LIG 1 2.425 -6.318 5.256 0.00 0.00 +0.053 C ATOM 12 N LIG 1 2.413 -4.229 3.977 0.00 0.00 -0.242 NA BRANCH 9 13 ATOM 13 C LIG 1 0.938 -7.511 2.749 0.00 0.00 +0.395 C ATOM 14 O LIG 1 1.161 -8.301 3.707 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 0.361 -7.779 1.661 0.00 0.00 -0.240 OA ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 16 ATOM 16 C LIG 1 2.870 0.956 3.916 0.00 0.00 +0.103 C ATOM 17 N LIG 1 3.072 1.774 4.713 0.00 0.00 -0.191 NA ENDBRANCH 1 16 BRANCH 2 18 ATOM 18 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.475 OA BRANCH 18 19 ATOM 19 C LIG 1 1.641 2.148 0.438 0.00 0.00 +0.205 C BRANCH 19 20 ATOM 20 C LIG 1 1.635 3.663 0.659 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.433 4.298 -0.037 0.00 0.00 +0.004 C ATOM 22 C LIG 1 2.934 4.303 0.165 0.00 0.00 +0.004 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 2 18 TORSDOF 6 ENDMDL MODEL 2429 REMARK Name = DCSD002695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.092 -5.789 1.277 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.767 -4.822 0.807 0.00 0.00 +0.099 A ATOM 3 N LIG 1 0.513 -3.498 0.878 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -0.661 -3.088 1.438 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -0.815 -1.611 1.510 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.380 -0.872 0.481 0.00 0.00 -0.040 C ATOM 7 C LIG 1 -0.567 0.618 0.411 0.00 0.00 +0.041 C ATOM 8 C LIG 1 -1.227 1.031 -0.911 0.00 0.00 +0.093 C ATOM 9 N LIG 1 -0.856 0.230 -2.086 0.00 0.00 -0.217 NA ATOM 10 H LIG 1 -0.745 0.860 -2.889 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.396 -0.501 -1.885 0.00 0.00 +0.093 C ATOM 12 C LIG 1 0.292 -1.491 -0.718 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -1.459 -0.882 2.628 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.775 -1.194 3.008 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -3.536 -2.284 2.300 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -2.931 -3.659 2.582 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -3.373 -0.493 4.066 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -2.672 0.503 4.745 0.00 0.00 +0.057 A ATOM 19 CL LIG 1 -3.425 1.362 6.032 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -1.365 0.806 4.377 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -0.759 0.117 3.326 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -1.607 -3.996 1.933 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.284 -5.363 1.847 0.00 0.00 -0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2430 REMARK Name = DCSD002696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.142 -0.254 -2.586 0.00 0.00 +0.164 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.142 -0.950 -3.523 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -3.288 -1.549 -2.999 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -4.196 -2.180 -3.849 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.959 -2.212 -5.223 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -4.832 -2.816 -6.040 0.00 0.00 -0.204 F ATOM 7 C LIG 1 -2.813 -1.613 -5.747 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -1.905 -0.982 -4.897 0.00 0.00 +0.001 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 0.867 2.973 -4.649 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -0.521 3.001 -4.510 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -1.176 1.964 -3.846 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -0.444 0.899 -3.321 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.944 0.871 -3.461 0.00 0.00 -0.001 A ATOM 14 C LIG 1 1.599 1.908 -4.125 0.00 0.00 +0.010 A BRANCH 9 15 ATOM 15 C LIG 1 1.538 4.035 -5.330 0.00 0.00 +0.100 C ATOM 16 N LIG 1 2.084 4.897 -5.882 0.00 0.00 -0.191 NA ENDBRANCH 9 15 BRANCH 11 17 ATOM 17 C LIG 1 -2.662 2.015 -3.708 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 O LIG 1 -3.010 2.970 -2.713 0.00 0.00 -0.215 OA ATOM 19 H LIG 1 -3.979 2.973 -2.655 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 12 BRANCH 1 20 ATOM 20 O LIG 1 -0.178 -1.254 -2.203 0.00 0.00 -0.217 OA ATOM 21 H LIG 1 -0.683 -1.947 -1.759 0.00 0.00 +0.000 HD ENDBRANCH 1 20 BRANCH 1 22 ATOM 22 C LIG 1 -1.764 0.247 -1.246 0.00 0.00 +0.040 C BRANCH 22 23 ATOM 23 C LIG 1 -0.763 0.938 -0.301 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 -1.456 1.410 0.978 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 N LIG 1 -0.502 2.079 1.854 0.00 0.00 -0.270 NA ATOM 26 C LIG 1 -1.192 3.001 2.759 0.00 0.00 +0.090 C ATOM 27 C LIG 1 0.271 1.099 2.619 0.00 0.00 +0.090 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 2431 REMARK Name = DCSD002697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 2.630 -0.602 0.00 0.00 +0.068 A ATOM 2 C LIG 1 0.106 1.599 -1.501 0.00 0.00 -0.225 A ATOM 3 C LIG 1 -0.066 0.320 -1.000 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.348 -0.934 -1.734 0.00 0.00 -0.297 C ATOM 5 O LIG 1 -0.533 -1.938 -0.710 0.00 0.00 -0.346 OA ATOM 6 C LIG 1 -0.185 -1.407 0.608 0.00 0.00 +0.130 C ATOM 7 C LIG 1 0.038 0.056 0.359 0.00 0.00 +0.004 A ATOM 8 C LIG 1 0.322 1.071 1.261 0.00 0.00 +0.465 A ATOM 9 C LIG 1 0.495 2.367 0.771 0.00 0.00 -0.223 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.347 -1.673 1.507 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -1.158 -1.745 2.887 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.243 -1.993 3.728 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -3.517 -2.169 3.188 0.00 0.00 +0.140 A ATOM 14 F LIG 1 -4.559 -2.404 3.996 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -3.706 -2.097 1.808 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -2.621 -1.849 0.968 0.00 0.00 +0.467 A ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 0.570 3.962 -1.085 0.00 0.00 +0.100 C ATOM 18 N LIG 1 0.718 5.044 -1.478 0.00 0.00 -0.191 NA ENDBRANCH 1 17 BRANCH 6 19 ATOM 19 C LIG 1 1.067 -2.123 1.102 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 2.083 -2.307 -0.026 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 3.371 -2.969 0.452 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 N LIG 1 4.335 -3.117 -0.604 0.00 0.00 -0.270 NA ATOM 23 C LIG 1 5.707 -3.169 -0.074 0.00 0.00 +0.090 C ATOM 24 C LIG 1 4.073 -4.324 -1.404 0.00 0.00 +0.090 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 6 ENDMDL MODEL 2432 REMARK Name = DCSD002698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.648 -2.226 -0.682 0.00 0.00 +0.170 C ATOM 2 C LIG 1 -0.208 -1.788 0.545 0.00 0.00 +0.256 C ATOM 3 O LIG 1 -1.197 -2.436 0.890 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 0.243 -0.712 1.226 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 0.090 0.525 0.662 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.020 1.032 -0.633 0.00 0.00 -0.007 A ATOM 7 C LIG 1 0.168 0.125 -1.694 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -0.155 2.472 -0.722 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -0.177 3.272 0.178 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.064 2.808 1.472 0.00 0.00 +0.001 A ATOM 11 C LIG 1 0.050 1.619 1.638 0.00 0.00 +0.016 A ATOM 12 C LIG 1 0.474 -1.198 -1.704 0.00 0.00 +0.026 C ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.147 -3.493 -1.176 0.00 0.00 -0.213 NA BRANCH 13 15 ATOM 14 C LIG 1 2.520 -4.081 -1.644 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.025 -4.112 -1.991 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 0.526 -4.780 -3.157 0.00 0.00 -0.006 A ATOM 17 C LIG 1 1.228 -5.433 -4.064 0.00 0.00 -0.003 A ATOM 18 C LIG 1 0.740 -6.078 -5.198 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.451 -6.056 -5.399 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -1.326 -5.407 -4.532 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -0.872 -4.856 -3.557 0.00 0.00 -0.003 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2433 REMARK Name = DCSD002699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.528 1.252 -0.884 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -1.348 1.058 -1.780 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.191 0.312 0.091 0.00 0.00 -0.241 N ATOM 4 C LIG 1 -0.902 -0.962 0.179 0.00 0.00 +0.129 C ATOM 5 C LIG 1 0.091 -2.111 0.351 0.00 0.00 +0.168 C ATOM 6 O LIG 1 0.938 -1.855 1.481 0.00 0.00 -0.350 OA ATOM 7 C LIG 1 1.705 -0.662 1.295 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.786 0.544 1.157 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.157 2.430 -0.739 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.133 3.451 -1.701 0.00 0.00 +0.138 C ATOM 11 C LIG 1 0.221 2.923 -3.091 0.00 0.00 +0.044 C ATOM 12 C LIG 1 0.723 4.667 -1.354 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.619 3.796 -1.612 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 C LIG 1 -0.630 -3.429 0.597 0.00 0.00 +0.213 C BRANCH 14 15 ATOM 15 O LIG 1 0.336 -4.456 0.738 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 -0.150 -5.284 0.893 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2434 REMARK Name = DCSD002700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.099 2.713 -0.025 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.733 2.520 0.171 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.143 1.232 0.164 0.00 0.00 -0.007 A ATOM 4 C LIG 1 -1.338 1.228 0.431 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -1.954 -0.084 0.878 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -1.889 -1.094 -0.246 0.00 0.00 +0.136 C ATOM 7 BR LIG 1 -3.399 -2.336 -0.044 0.00 0.00 -0.072 Br ATOM 8 C LIG 1 -0.611 -1.896 -0.231 0.00 0.00 +0.256 C ATOM 9 O LIG 1 -0.609 -3.129 -0.323 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 0.593 -1.237 -0.186 0.00 0.00 -0.179 N ATOM 11 H LIG 1 1.383 -1.873 -0.266 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.966 0.124 -0.088 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.352 0.341 -0.266 0.00 0.00 +0.016 A ATOM 14 C LIG 1 2.914 1.617 -0.236 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2435 REMARK Name = DCSD002701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.000 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.003 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.529 -5.983 -0.993 0.00 0.00 +0.253 C ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 C LIG 1 2.506 -0.206 -0.844 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 2.603 -0.221 -2.310 0.00 0.00 +0.078 C ATOM 15 N LIG 1 2.683 -0.229 -3.467 0.00 0.00 -0.196 NA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2436 REMARK Name = DCSD002703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.786 -1.959 -0.430 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.787 -3.318 -0.088 0.00 0.00 -0.019 A ATOM 3 C LIG 1 1.640 -4.279 -0.873 0.00 0.00 +0.027 C ATOM 4 C LIG 1 2.007 -5.496 -0.035 0.00 0.00 +0.013 C ATOM 5 C LIG 1 0.758 -6.164 0.516 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -0.094 -5.199 1.312 0.00 0.00 +0.173 C ATOM 7 O LIG 1 -0.848 -5.596 2.196 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 -0.045 -3.758 0.953 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -0.843 -2.847 1.655 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -0.821 -1.495 1.312 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -0.011 -1.052 0.270 0.00 0.00 +0.037 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 -1.598 -0.609 1.993 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.533 0.757 1.587 0.00 0.00 +0.253 C ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 2437 REMARK Name = DCSD002704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.417 -4.812 -5.726 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.523 -5.896 -4.641 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.583 -5.603 -3.470 0.00 0.00 +0.072 C ATOM 4 N LIG 1 0.843 -4.274 -2.900 0.00 0.00 -0.272 NA ATOM 5 C LIG 1 0.662 -3.220 -3.908 0.00 0.00 +0.072 C ATOM 6 C LIG 1 1.606 -3.423 -5.096 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.845 -5.396 -9.006 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.014 -5.293 -8.237 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.351 -5.057 -6.890 0.00 0.00 +0.100 A ATOM 10 N LIG 1 3.671 -5.065 -6.687 0.00 0.00 -0.081 NA ATOM 11 O LIG 1 4.232 -5.314 -7.934 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 3.241 -5.449 -8.857 0.00 0.00 +0.179 A ATOM 13 C LIG 1 3.408 -5.705 -10.214 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.234 -5.805 -10.969 0.00 0.00 +0.143 A ATOM 15 F LIG 1 2.318 -6.052 -12.283 0.00 0.00 -0.204 F ATOM 16 C LIG 1 0.975 -5.653 -10.378 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 -0.024 -4.033 -1.747 0.00 0.00 +0.077 C BRANCH 17 18 ATOM 18 C LIG 1 0.541 -2.976 -0.807 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 -0.347 -2.736 0.409 0.00 0.00 +0.049 C ATOM 20 C LIG 1 -0.385 -3.984 1.234 0.00 0.00 +0.259 C ATOM 21 O LIG 1 0.537 -4.433 1.897 0.00 0.00 -0.267 OA ATOM 22 N LIG 1 -1.719 -4.838 1.195 0.00 0.00 -0.282 N ATOM 23 C LIG 1 -1.661 -6.159 1.868 0.00 0.00 +0.110 C ATOM 24 C LIG 1 -2.829 -7.037 1.459 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.125 -6.241 1.486 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -4.025 -5.066 0.523 0.00 0.00 +0.208 C ATOM 27 C LIG 1 -2.733 -4.277 0.623 0.00 0.00 +0.153 C ATOM 28 N LIG 1 -2.783 -3.022 0.069 0.00 0.00 -0.234 NA ATOM 29 C LIG 1 -1.723 -2.285 -0.025 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -1.863 -0.912 -0.632 0.00 0.00 +0.052 C BRANCH 26 31 ATOM 31 O LIG 1 -4.095 -5.552 -0.813 0.00 0.00 -0.215 OA ATOM 32 H LIG 1 -4.920 -6.057 -0.881 0.00 0.00 +0.000 HD ENDBRANCH 26 31 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 5 ENDMDL MODEL 2438 REMARK Name = DCSD002705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.163 1.186 -2.663 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.547 0.622 -1.286 0.00 0.00 +0.023 C ATOM 3 C LIG 1 3.091 -0.805 -1.402 0.00 0.00 +0.072 C ATOM 4 N LIG 1 2.126 -1.687 -2.073 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 1.815 -1.204 -3.425 0.00 0.00 +0.072 C ATOM 6 C LIG 1 1.223 0.207 -3.385 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.234 4.135 -3.920 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.123 3.766 -3.147 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.599 2.587 -2.584 0.00 0.00 +0.100 A ATOM 10 N LIG 1 0.465 2.805 -1.910 0.00 0.00 -0.081 NA ATOM 11 O LIG 1 0.226 4.168 -2.028 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 1.216 4.739 -2.766 0.00 0.00 +0.179 A ATOM 13 C LIG 1 1.325 6.086 -3.099 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.437 6.440 -3.870 0.00 0.00 +0.143 A ATOM 15 F LIG 1 2.608 7.721 -4.227 0.00 0.00 -0.204 F ATOM 16 C LIG 1 3.375 5.484 -4.274 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 2.637 -3.057 -2.125 0.00 0.00 +0.076 C BRANCH 17 18 ATOM 18 C LIG 1 2.496 -3.783 -0.793 0.00 0.00 +0.065 C BRANCH 18 19 ATOM 19 C LIG 1 1.047 -3.906 -0.338 0.00 0.00 +0.207 C BRANCH 19 20 ATOM 20 O LIG 1 0.324 -4.649 -1.311 0.00 0.00 -0.472 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.003 -4.340 -1.464 0.00 0.00 +0.172 A ATOM 22 C LIG 1 -1.490 -3.895 -2.692 0.00 0.00 +0.172 A ATOM 23 C LIG 1 -2.843 -3.584 -2.835 0.00 0.00 +0.043 A ATOM 24 C LIG 1 -3.707 -3.718 -1.748 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -3.220 -4.163 -0.520 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -1.868 -4.475 -0.377 0.00 0.00 +0.040 A BRANCH 24 27 ATOM 27 C LIG 1 -5.118 -3.396 -1.897 0.00 0.00 +0.174 C ATOM 28 O LIG 1 -6.034 -3.924 -1.264 0.00 0.00 -0.291 OA ATOM 29 C LIG 1 -5.485 -2.336 -2.894 0.00 0.00 +0.077 C ENDBRANCH 24 27 BRANCH 22 30 ATOM 30 O LIG 1 -0.657 -3.761 -3.761 0.00 0.00 -0.468 OA ATOM 31 C LIG 1 -1.235 -3.300 -4.981 0.00 0.00 +0.253 C ENDBRANCH 22 30 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 8 ENDMDL MODEL 2439 REMARK Name = DCSD002706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.527 1.590 0.537 0.00 0.00 -0.217 NA ATOM 2 H LIG 1 0.925 2.420 0.523 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.798 1.151 -0.806 0.00 0.00 +0.093 C BRANCH 3 4 ATOM 4 C LIG 1 0.522 0.784 -1.569 0.00 0.00 +0.045 C BRANCH 4 7 ATOM 5 C LIG 1 0.743 0.804 -5.324 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.523 1.192 -4.005 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.782 0.302 -2.962 0.00 0.00 -0.021 A ATOM 8 C LIG 1 1.265 -0.990 -3.226 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.490 -1.384 -4.566 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.974 -2.676 -4.830 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.232 -3.566 -3.787 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.012 -3.178 -2.469 0.00 0.00 +0.139 A ATOM 13 C LIG 1 1.532 -1.898 -2.189 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.224 -0.476 -5.604 0.00 0.00 +0.000 A BRANCH 12 15 ATOM 15 O LIG 1 2.265 -4.047 -1.453 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 2.754 -5.339 -1.810 0.00 0.00 +0.253 C ENDBRANCH 12 15 ENDBRANCH 4 7 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 2.758 1.926 1.253 0.00 0.00 +0.093 C BRANCH 17 18 ATOM 18 C LIG 1 2.498 2.361 2.693 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 C LIG 1 3.760 2.735 3.432 0.00 0.00 -0.021 A ATOM 20 C LIG 1 4.415 3.958 3.215 0.00 0.00 -0.001 A ATOM 21 C LIG 1 5.594 4.250 3.940 0.00 0.00 -0.000 A ATOM 22 C LIG 1 6.249 5.473 3.724 0.00 0.00 +0.003 A ATOM 23 C LIG 1 5.749 6.396 2.804 0.00 0.00 +0.037 A ATOM 24 C LIG 1 4.589 6.109 2.091 0.00 0.00 +0.139 A ATOM 25 C LIG 1 6.084 3.310 4.862 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.420 2.099 5.064 0.00 0.00 -0.000 A ATOM 27 C LIG 1 3.925 4.899 2.294 0.00 0.00 +0.037 A ATOM 28 C LIG 1 4.260 1.813 4.351 0.00 0.00 -0.004 A BRANCH 24 29 ATOM 29 O LIG 1 4.102 7.011 1.195 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 4.830 8.227 1.037 0.00 0.00 +0.253 C ENDBRANCH 24 29 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 2440 REMARK Name = DCSD002707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.108 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.939 -2.260 2.709 0.00 0.00 -0.127 N ATOM 8 H LIG 1 3.889 -2.318 3.705 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.673 -2.703 2.197 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 S LIG 1 1.709 -1.085 4.424 0.00 0.00 +0.095 S ATOM 11 O LIG 1 0.857 0.018 4.842 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 3.061 -1.199 4.949 0.00 0.00 -0.150 OA BRANCH 10 13 ATOM 13 N LIG 1 0.882 -2.554 4.697 0.00 0.00 +0.039 NA ATOM 14 H LIG 1 -0.091 -2.506 5.020 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.414 -3.338 5.095 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 2441 REMARK Name = DCSD002708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.116 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.331 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.265 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.052 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.772 -1.111 4.097 0.00 0.00 +0.084 N ATOM 8 O LIG 1 1.231 -2.086 4.671 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.289 -0.163 4.735 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 3.952 -2.135 -1.475 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.301 0.082 2.591 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -0.923 0.446 1.942 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 2442 REMARK Name = DCSD002709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.029 A ATOM 3 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.087 S ATOM 4 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 0.799 2.704 -0.341 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.012 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.643 4.150 -1.461 0.00 0.00 +0.094 C ATOM 12 BR LIG 1 -3.967 4.578 -3.237 0.00 0.00 -0.076 Br ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 2443 REMARK Name = DCSD002710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.080 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 4.687 -1.714 -1.368 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.006 A ATOM 10 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 11 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.877 -6.122 0.657 0.00 0.00 +0.388 C ATOM 13 O LIG 1 0.156 -6.751 -0.201 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 0.894 -6.420 1.907 0.00 0.00 -0.241 OA ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 2444 REMARK Name = DCSD002711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.468 -3.463 -3.558 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.326 -2.386 -3.780 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.706 -2.560 -3.676 0.00 0.00 +0.039 A ATOM 4 C LIG 1 3.228 -3.812 -3.350 0.00 0.00 +0.143 A ATOM 5 C LIG 1 2.370 -4.889 -3.128 0.00 0.00 +0.108 A ATOM 6 C LIG 1 0.990 -4.715 -3.232 0.00 0.00 +0.021 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 4.966 -3.991 -3.228 0.00 0.00 +0.095 S ATOM 8 O LIG 1 5.590 -2.952 -4.033 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 5.296 -5.388 -3.460 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 5.209 -3.630 -1.577 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 4.896 -4.319 -0.882 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.094 -2.655 -1.275 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 5 13 ATOM 13 N LIG 1 2.874 -6.167 -2.800 0.00 0.00 -0.127 N ATOM 14 H LIG 1 3.859 -6.284 -2.679 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 2.232 -6.907 -2.603 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 2 16 ATOM 16 N LIG 1 0.787 -1.094 -4.115 0.00 0.00 -0.101 N ATOM 17 H LIG 1 1.408 -0.529 -4.709 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 S LIG 1 -0.037 -0.225 -2.883 0.00 0.00 +0.071 S ATOM 19 O LIG 1 -0.777 -1.124 -2.017 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 -0.700 0.909 -3.502 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 C LIG 1 1.340 0.414 -1.966 0.00 0.00 +0.151 C ATOM 22 C LIG 1 2.249 1.225 -2.877 0.00 0.00 +0.027 C ATOM 23 C LIG 1 0.849 1.243 -0.788 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 2 16 TORSDOF 6 ENDMDL MODEL 2445 REMARK Name = DCSD002712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 -0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.012 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.144 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.147 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.148 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.034 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.243 -4.641 -1.105 0.00 0.00 +0.394 C ATOM 12 O LIG 1 6.184 -4.612 -0.230 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 5.446 -4.944 -2.337 0.00 0.00 -0.240 OA ENDBRANCH 6 11 BRANCH 5 14 ATOM 14 O LIG 1 3.464 -6.608 -0.171 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 4.087 -7.031 1.038 0.00 0.00 +0.253 C ENDBRANCH 5 14 BRANCH 7 16 ATOM 16 O LIG 1 4.273 -2.019 -1.178 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 5.088 -1.377 -0.204 0.00 0.00 +0.253 C ENDBRANCH 7 16 BRANCH 4 18 ATOM 18 C LIG 1 0.849 -6.125 0.667 0.00 0.00 +0.029 C BRANCH 18 19 ATOM 19 C LIG 1 -0.180 -6.541 -0.396 0.00 0.00 +0.005 C BRANCH 19 20 ATOM 20 C LIG 1 -1.085 -7.708 0.040 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.057 -8.137 -1.061 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -1.868 -7.317 1.296 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 6 ENDMDL MODEL 2446 REMARK Name = DCSD002713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.087 A ATOM 3 CL LIG 1 3.095 -0.175 3.726 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 5 CL LIG 1 0.923 -2.279 4.953 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.078 A ATOM 9 CL LIG 1 -0.133 0.243 -0.567 0.00 0.00 -0.081 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 2447 REMARK Name = DCSD002714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.159 A ATOM 3 F LIG 1 -0.052 0.096 -0.229 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.040 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.015 -2.075 4.692 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.393 -2.756 5.068 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.878 -1.845 5.135 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2448 REMARK Name = DCSD002715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.117 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.156 A ATOM 4 CL LIG 1 0.939 -2.271 4.954 0.00 0.00 -0.060 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.139 A ATOM 7 CL LIG 1 -2.088 -1.812 0.817 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.826 -0.268 3.589 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.033 -0.707 4.465 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.486 0.346 3.152 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 2449 REMARK Name = DCSD002716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.312 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.227 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.312 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.950 -2.266 2.710 0.00 0.00 +0.083 N ATOM 8 O LIG 1 3.875 -3.487 2.980 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.935 -1.565 3.041 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.757 -1.099 4.092 0.00 0.00 -0.115 N ATOM 11 H LIG 1 2.528 -1.486 4.591 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.003 -0.643 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.350 0.108 2.614 0.00 0.00 +0.083 N ATOM 14 O LIG 1 -0.294 1.320 2.926 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.353 -0.602 2.863 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2450 REMARK Name = DCSD002717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.331 0.902 1.021 0.00 0.00 +0.033 C ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.131 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.239 A ATOM 6 F LIG 1 0.962 -2.066 4.624 0.00 0.00 -0.182 F ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 2.814 -0.294 3.619 0.00 0.00 -0.124 N ATOM 10 H LIG 1 2.996 -0.748 4.494 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.493 0.317 3.207 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 2451 REMARK Name = DCSD002718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.604 0.361 2.375 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.611 -0.348 1.604 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.326 -0.866 0.397 0.00 0.00 +0.001 C ATOM 4 C LIG 1 -0.060 -0.764 -0.153 0.00 0.00 +0.016 C ATOM 5 C LIG 1 -0.695 0.509 0.395 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.291 1.268 -0.473 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.985 0.696 -1.679 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -0.240 -0.412 -1.592 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.536 0.813 1.831 0.00 0.00 +0.019 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.267 -1.256 -2.704 0.00 0.00 +0.137 C BRANCH 10 11 ATOM 11 C LIG 1 1.623 -0.780 -3.180 0.00 0.00 +0.322 C ATOM 12 O LIG 1 2.238 0.179 -2.733 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 2.038 -1.588 -4.202 0.00 0.00 -0.448 OA BRANCH 13 14 ATOM 14 C LIG 1 3.307 -1.255 -4.775 0.00 0.00 +0.209 C ATOM 15 C LIG 1 3.619 -2.236 -5.884 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 4 ENDMDL MODEL 2452 REMARK Name = DCSD002719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.294 0.080 2.602 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 -1.412 -0.764 2.874 0.00 0.00 +0.253 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 1.770 -1.104 4.037 0.00 0.00 -0.472 OA BRANCH 12 13 ATOM 13 C LIG 1 1.782 -2.386 4.662 0.00 0.00 +0.206 C ATOM 14 C LIG 1 1.048 -2.297 5.983 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 2453 REMARK Name = DCSD002720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.306 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.160 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 F LIG 1 -0.272 0.068 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.009 -2.209 -0.104 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.941 -3.415 -0.438 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.002 -1.494 -0.376 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.915 -2.248 2.756 0.00 0.00 -0.121 N ATOM 12 H LIG 1 4.710 -2.617 2.278 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.877 -2.205 3.752 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2454 REMARK Name = DCSD002721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.101 A ATOM 8 N LIG 1 -1.068 -0.720 3.440 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -2.110 -0.169 4.093 0.00 0.00 +0.157 A ATOM 10 CL LIG 1 -3.009 -1.228 5.090 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 -2.427 1.165 3.965 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -1.715 1.996 3.179 0.00 0.00 -0.238 NA ATOM 13 C LIG 1 -0.673 1.445 2.526 0.00 0.00 +0.118 A ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.971 -2.281 2.762 0.00 0.00 +0.388 C ATOM 15 O LIG 1 4.954 -2.804 2.116 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 3.908 -2.287 4.048 0.00 0.00 -0.241 OA ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 2455 REMARK Name = DCSD002722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.301 -2.251 0.506 0.00 0.00 +0.002 A ATOM 9 C LIG 1 6.379 -2.825 -0.167 0.00 0.00 +0.030 A ATOM 10 C LIG 1 6.197 -3.374 -1.437 0.00 0.00 +0.140 A ATOM 11 F LIG 1 7.232 -3.926 -2.083 0.00 0.00 -0.204 F ATOM 12 C LIG 1 4.936 -3.350 -2.032 0.00 0.00 +0.030 A ATOM 13 C LIG 1 3.857 -2.776 -1.359 0.00 0.00 +0.002 A ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -0.373 0.122 2.666 0.00 0.00 +0.388 C ATOM 15 O LIG 1 -1.316 0.666 1.977 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -0.389 0.089 3.953 0.00 0.00 -0.241 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2456 REMARK Name = DCSD002723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 -0.000 A ATOM 2 C LIG 1 5.213 -1.496 -0.278 0.00 0.00 -0.000 A ATOM 3 C LIG 1 6.292 -2.070 -0.951 0.00 0.00 +0.004 A ATOM 4 C LIG 1 6.196 -3.374 -1.437 0.00 0.00 +0.071 A ATOM 5 C LIG 1 5.023 -4.105 -1.249 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.945 -3.531 -0.575 0.00 0.00 -0.000 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.617 -2.014 0.292 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.146 -0.674 1.598 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.068 -0.100 2.271 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.765 -0.483 1.956 0.00 0.00 +0.080 A ATOM 12 C LIG 1 0.539 -1.440 0.966 0.00 0.00 +0.007 A BRANCH 11 13 ATOM 13 C LIG 1 -0.373 0.123 2.666 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -1.567 -0.247 2.354 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -0.138 1.004 3.575 0.00 0.00 -0.241 OA ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 C LIG 1 7.349 -3.988 -2.157 0.00 0.00 +0.419 C ATOM 17 F LIG 1 8.474 -4.055 -1.386 0.00 0.00 -0.166 F ATOM 18 F LIG 1 7.716 -3.307 -3.282 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.115 -5.267 -2.575 0.00 0.00 -0.166 F ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2457 REMARK Name = DCSD002724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.799 -2.402 0.912 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.720 -1.828 1.585 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.763 -0.483 1.953 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.885 0.288 1.649 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.964 -0.286 0.977 0.00 0.00 +0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 6.153 -3.393 0.003 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.064 -2.813 0.653 0.00 0.00 -0.000 A ATOM 9 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 -0.004 A ATOM 10 C LIG 1 4.105 -2.220 -1.483 0.00 0.00 -0.022 A ATOM 11 C LIG 1 3.027 -1.600 -2.313 0.00 0.00 +0.031 C ATOM 12 C LIG 1 5.194 -2.800 -2.134 0.00 0.00 -0.004 A ATOM 13 C LIG 1 6.218 -3.387 -1.390 0.00 0.00 -0.000 A ENDBRANCH 1 9 BRANCH 4 14 ATOM 14 C LIG 1 -0.374 0.122 2.664 0.00 0.00 +0.388 C ATOM 15 O LIG 1 -0.309 1.365 2.995 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -1.399 -0.611 2.933 0.00 0.00 -0.241 OA ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 2458 REMARK Name = DCSD002725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.761 -2.374 0.827 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.630 0.607 0.00 0.00 +0.007 A ATOM 3 C LIG 1 3.002 -0.314 1.061 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.923 0.259 1.735 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.683 -1.801 1.501 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.131 1.095 3.617 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.208 1.669 4.291 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.510 1.260 4.002 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.734 0.276 3.039 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -1.656 -0.298 2.365 0.00 0.00 +0.000 A BRANCH 9 13 ATOM 13 O LIG 1 -0.990 2.629 5.231 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -2.137 3.174 5.881 0.00 0.00 +0.253 C ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 3 15 ATOM 15 C LIG 1 4.226 0.470 0.829 0.00 0.00 +0.388 C ATOM 16 O LIG 1 5.207 -0.084 0.205 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 4.276 1.683 1.258 0.00 0.00 -0.241 OA ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 2459 REMARK Name = DCSD002726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.595 0.868 -1.262 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.955 0.771 0.029 0.00 0.00 +0.008 C ATOM 3 C LIG 1 1.037 0.288 1.121 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -0.309 -0.063 0.565 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -1.354 -0.502 1.207 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -2.300 -0.648 0.201 0.00 0.00 +0.199 C ATOM 7 N LIG 1 -1.936 -0.336 -1.011 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.640 0.061 -0.853 0.00 0.00 +0.101 C ATOM 9 C LIG 1 0.272 0.503 -1.718 0.00 0.00 +0.021 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 0.904 1.419 2.115 0.00 0.00 +0.389 C ATOM 11 O LIG 1 1.296 1.146 3.284 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 0.420 2.489 1.652 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 2460 REMARK Name = DCSD002727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.176 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.047 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.047 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.176 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.288 0.162 -0.198 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -0.227 0.167 -1.485 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.272 0.684 0.449 0.00 0.00 -0.240 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 1.745 -1.094 4.037 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 2.333 0.011 4.721 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 5.081 -1.342 -0.344 0.00 0.00 +0.253 C ENDBRANCH 6 12 BRANCH 1 14 ATOM 14 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.465 OA BRANCH 14 15 ATOM 15 C LIG 1 3.760 -3.620 3.005 0.00 0.00 +0.232 C BRANCH 15 19 ATOM 16 C LIG 1 7.160 -4.888 5.294 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.022 -4.407 5.942 0.00 0.00 -0.000 A ATOM 18 C LIG 1 4.917 -3.995 5.198 0.00 0.00 -0.001 A ATOM 19 C LIG 1 4.949 -4.064 3.805 0.00 0.00 +0.021 A ATOM 20 C LIG 1 6.087 -4.545 3.156 0.00 0.00 -0.001 A ATOM 21 C LIG 1 7.192 -4.957 3.901 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2461 REMARK Name = DCSD002728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 4 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.171 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.811 -1.670 0.876 0.00 0.00 -0.107 N ATOM 9 H LIG 1 -2.468 -2.281 1.310 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -2.001 -1.224 0.005 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2462 REMARK Name = DCSD002729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.062 A ATOM 3 CL LIG 1 2.493 1.047 0.951 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.171 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.012 -2.073 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.389 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 2463 REMARK Name = DCSD002730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.167 0.308 -0.719 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 7 CL LIG 1 0.941 -2.271 4.952 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.104 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.870 -0.248 3.603 0.00 0.00 +0.344 C ATOM 10 O LIG 1 2.897 0.293 4.715 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.986 -0.572 2.881 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 5.251 -0.253 3.470 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 2 ENDMDL MODEL 2464 REMARK Name = DCSD002731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.168 0.308 -0.719 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 7 CL LIG 1 0.940 -2.270 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.109 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.883 -0.249 3.616 0.00 0.00 +0.390 C ATOM 10 O LIG 1 3.948 -0.946 3.422 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.853 0.763 4.412 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 2465 REMARK Name = DCSD002732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.029 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 -0.169 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.187 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.124 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.991 -2.086 4.692 0.00 0.00 -0.106 N ATOM 9 H LIG 1 0.357 -2.765 5.054 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.848 -1.865 5.151 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 N LIG 1 2.827 -0.269 3.589 0.00 0.00 -0.125 N ATOM 12 H LIG 1 3.033 -0.708 4.465 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.487 0.345 3.152 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 2466 REMARK Name = DCSD002733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.133 0.243 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 7 CL LIG 1 0.940 -2.270 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.109 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.883 -0.249 3.616 0.00 0.00 +0.390 C ATOM 10 O LIG 1 3.948 -0.945 3.422 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.853 0.763 4.412 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 2467 REMARK Name = DCSD002734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.142 A ATOM 4 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.196 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.280 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.063 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -1.783 -1.683 0.931 0.00 0.00 -0.265 OA ATOM 9 H LIG 1 -1.838 -1.224 0.082 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2468 REMARK Name = DCSD002735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.126 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.289 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.843 -0.267 3.604 0.00 0.00 +0.105 C ATOM 8 N LIG 1 3.810 0.022 4.176 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 0.947 -2.090 4.647 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 0.215 -2.684 4.863 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 2469 REMARK Name = DCSD002736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.141 A ATOM 5 CL LIG 1 0.942 -2.271 4.952 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.071 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.870 -0.247 3.602 0.00 0.00 +0.236 C ATOM 9 O LIG 1 3.129 0.914 3.927 0.00 0.00 -0.283 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2470 REMARK Name = DCSD002737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 4 CL LIG 1 0.973 -2.246 4.954 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.162 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.869 -1.709 0.880 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 -2.112 -1.195 -0.275 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 -2.664 -2.548 1.447 0.00 0.00 -0.239 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2471 REMARK Name = DCSD002738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.169 0.310 -0.717 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.167 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.014 -2.071 4.693 0.00 0.00 -0.110 N ATOM 9 H LIG 1 0.348 -2.722 5.079 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 N LIG 1 1.987 -1.546 5.504 0.00 0.00 +0.006 NA ATOM 11 H LIG 1 1.537 -1.086 6.295 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.522 -2.319 5.896 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 2472 REMARK Name = DCSD002739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 -1.236 2.478 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.709 -0.113 2.724 0.00 0.00 +0.016 A ATOM 4 C LIG 1 2.528 -0.072 4.106 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.375 -0.613 4.675 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.403 -1.195 3.860 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.192 -0.572 6.072 0.00 0.00 -0.128 N ATOM 15 H LIG 1 1.874 -0.111 6.640 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.340 -0.921 6.463 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2473 REMARK Name = DCSD002740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.541 0.078 -0.842 0.00 0.00 +0.034 C ATOM 2 C LIG 1 0.736 -0.687 -0.859 0.00 0.00 +0.157 C ATOM 3 N LIG 1 1.399 -0.378 0.426 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 0.573 0.450 0.994 0.00 0.00 +0.106 C ATOM 5 C LIG 1 -0.655 0.784 0.279 0.00 0.00 +0.055 C ATOM 6 BR LIG 1 -1.954 1.904 0.878 0.00 0.00 -0.047 Br ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.443 -2.150 -0.876 0.00 0.00 +0.359 C ATOM 8 O LIG 1 -0.683 -2.623 -0.950 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 1.611 -2.850 -0.799 0.00 0.00 -0.440 OA ATOM 10 C LIG 1 1.475 -4.275 -0.805 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 2474 REMARK Name = DCSD002741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.000 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 +0.000 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.000 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 +0.000 S ATOM 5 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.042 0.330 -0.215 0.00 0.00 +0.000 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.037 -4.597 1.292 0.00 0.00 +0.000 N ATOM 8 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 2475 REMARK Name = DCSD002742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.563 -0.083 1.522 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.032 -1.417 1.248 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 1.893 -2.868 2.051 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 0.011 -1.590 0.384 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -0.576 -0.429 -0.234 0.00 0.00 +0.020 C ATOM 6 C LIG 1 -0.428 0.899 0.449 0.00 0.00 +0.082 C ATOM 7 N LIG 1 -0.665 1.889 -0.625 0.00 0.00 -0.239 NA ATOM 8 C LIG 1 -1.101 1.141 -1.600 0.00 0.00 +0.157 C ATOM 9 C LIG 1 -1.106 -0.316 -1.450 0.00 0.00 +0.027 C ATOM 10 C LIG 1 0.903 1.024 1.130 0.00 0.00 +0.020 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.525 1.750 -2.875 0.00 0.00 +0.359 C ATOM 12 O LIG 1 -0.972 1.528 -3.934 0.00 0.00 -0.243 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.589 2.551 -2.630 0.00 0.00 -0.444 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.119 3.218 -3.780 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -4.295 4.072 -3.355 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 11 TORSDOF 3 ENDMDL MODEL 2476 REMARK Name = DCSD002743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.937 -0.943 -0.007 0.00 0.00 +0.002 A ATOM 2 C LIG 1 3.046 -1.301 -0.774 0.00 0.00 +0.020 A ATOM 3 C LIG 1 3.067 -1.006 -2.138 0.00 0.00 +0.107 A ATOM 4 N LIG 1 4.192 -1.331 -2.903 0.00 0.00 -0.173 N ATOM 5 H LIG 1 5.012 -1.707 -2.434 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 4.221 -1.133 -4.264 0.00 0.00 +0.290 C ATOM 7 O LIG 1 5.208 -1.340 -4.966 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 2.885 -0.722 -4.858 0.00 0.00 +0.291 C ATOM 9 O LIG 1 1.985 0.013 -4.051 0.00 0.00 -0.464 OA ATOM 10 C LIG 1 1.990 -0.351 -2.733 0.00 0.00 +0.154 A ATOM 11 C LIG 1 0.888 0.019 -1.962 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.859 -0.284 -0.601 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 2477 REMARK Name = DCSD002744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.163 A ATOM 2 N LIG 1 2.328 -2.107 4.845 0.00 0.00 -0.213 N ATOM 3 H LIG 1 2.825 -2.908 4.478 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.108 -1.834 6.165 0.00 0.00 +0.161 A ATOM 5 CL LIG 1 2.687 -2.884 7.352 0.00 0.00 -0.060 Cl ATOM 6 CA LIG 1 1.399 -0.656 6.168 0.00 0.00 +0.153 A ATOM 7 N LIG 1 1.182 -0.205 4.890 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 6 14 ATOM 14 C LIG 1 0.922 0.051 7.318 0.00 0.00 +0.256 C ATOM 15 O LIG 1 -0.281 0.296 7.536 0.00 0.00 -0.281 OA ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 2478 REMARK Name = DCSD002745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.209 A ATOM 3 F LIG 1 3.952 -2.179 -0.052 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.319 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.107 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.153 A ATOM 7 F LIG 1 -0.268 0.064 2.612 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.110 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 3.931 -2.257 2.739 0.00 0.00 +0.083 N ATOM 10 O LIG 1 4.893 -2.768 2.117 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 3.869 -2.263 3.993 0.00 0.00 -0.576 OA ENDBRANCH 4 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.285 0.163 -0.203 0.00 0.00 +0.390 C ATOM 13 O LIG 1 -1.271 0.686 0.440 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -0.218 0.168 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 2479 REMARK Name = DCSD002746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.120 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.208 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 BR LIG 1 4.269 -2.449 3.014 0.00 0.00 -0.046 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.210 A ATOM 7 F LIG 1 -0.268 0.063 2.615 0.00 0.00 -0.198 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.320 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.246 0.142 -0.176 0.00 0.00 +0.083 N ATOM 10 O LIG 1 -1.208 0.654 0.447 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -0.185 0.149 -1.429 0.00 0.00 -0.576 OA ENDBRANCH 8 9 BRANCH 2 12 ATOM 12 O LIG 1 3.961 -2.182 -0.079 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 3.825 -2.075 -1.034 0.00 0.00 +0.000 HD ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 2480 REMARK Name = DCSD002747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.088 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.110 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 5 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.032 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.014 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.072 0.132 -0.308 0.00 0.00 +0.102 C ATOM 9 N LIG 1 -0.315 0.581 -1.350 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2481 REMARK Name = DCSD002748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.169 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.286 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.138 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.877 -0.259 3.628 0.00 0.00 +0.392 C ATOM 9 O LIG 1 3.942 -0.959 3.441 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.846 0.749 4.430 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 6 11 ATOM 11 O LIG 1 0.952 -2.084 4.648 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 1.787 -1.760 5.013 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2482 REMARK Name = DCSD002749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.149 0.537 0.777 0.00 0.00 +0.098 C ATOM 2 N LIG 1 0.070 -0.145 0.850 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.586 -0.796 1.970 0.00 0.00 +0.132 C ATOM 4 C LIG 1 -0.492 -0.174 -0.589 0.00 0.00 +0.154 C ATOM 5 N LIG 1 0.241 0.467 -1.442 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 1.375 0.989 -0.634 0.00 0.00 +0.119 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.756 -0.879 -0.931 0.00 0.00 +0.245 C BRANCH 7 8 ATOM 8 O LIG 1 -2.840 -0.325 -0.200 0.00 0.00 -0.212 OA ATOM 9 H LIG 1 -3.636 -0.818 -0.459 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 2483 REMARK Name = DCSD002750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 -7.660 7.458 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.028 -8.667 6.878 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.278 -8.364 6.338 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.756 -7.055 6.378 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.985 -6.048 6.958 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.265 -6.350 7.498 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.478 -10.048 6.837 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.635 -10.301 7.343 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 0.254 -10.960 6.296 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 1.500 -4.631 6.999 0.00 0.00 +0.026 C BRANCH 10 11 ATOM 11 C LIG 1 1.110 -3.795 5.773 0.00 0.00 +0.005 C BRANCH 11 12 ATOM 12 C LIG 1 1.654 -2.364 5.830 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.279 -1.524 4.605 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 1.758 -0.073 4.694 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 1.337 0.726 3.457 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.784 2.186 3.564 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 1.414 3.024 2.338 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.792 4.492 2.470 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 9 ENDMDL MODEL 2484 REMARK Name = DCSD002751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.362 5.642 -8.262 0.00 0.00 +0.026 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 1.023 5.017 -11.742 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.250 3.933 -12.158 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -0.723 3.405 -11.310 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.923 3.959 -10.046 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.149 5.043 -9.630 0.00 0.00 -0.022 A ATOM 7 C LIG 1 0.824 5.572 -10.478 0.00 0.00 -0.004 A BRANCH 3 8 ATOM 8 C LIG 1 0.461 3.349 -13.492 0.00 0.00 +0.388 C ATOM 9 O LIG 1 1.365 3.857 -14.256 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -0.266 2.349 -13.853 0.00 0.00 -0.241 OA ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 0.501 5.004 -7.167 0.00 0.00 +0.005 C BRANCH 11 12 ATOM 12 C LIG 1 0.327 5.680 -5.802 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.177 5.042 -4.698 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 0.987 5.700 -3.330 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 1.874 5.042 -2.271 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.714 5.723 -0.909 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 2.576 5.041 0.155 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 2.435 5.670 1.544 0.00 0.00 +0.000 C ATOM 19 C LIG 1 3.309 5.012 2.600 0.00 0.00 +0.000 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 10 ENDMDL MODEL 2485 REMARK Name = DCSD002752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.128 A ATOM 4 CL LIG 1 4.189 -2.402 2.845 0.00 0.00 -0.076 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.317 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.159 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.746 -1.095 4.102 0.00 0.00 +0.083 N ATOM 9 O LIG 1 1.193 -2.062 4.671 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.253 -0.140 4.733 0.00 0.00 -0.576 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.342 0.105 2.610 0.00 0.00 -0.122 N ATOM 12 H LIG 1 -0.354 0.134 3.608 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.041 0.562 2.064 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2486 REMARK Name = DCSD002754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.109 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.190 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.214 NA ATOM 5 CA LIG 1 0.226 0.940 3.197 0.00 0.00 +0.171 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.078 A ATOM 7 BR LIG 1 2.059 1.817 1.139 0.00 0.00 -0.046 Br ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.999 1.751 4.159 0.00 0.00 +0.406 C ATOM 9 OXT LIG 1 0.656 2.975 4.346 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 1.985 1.201 4.774 0.00 0.00 -0.239 OA ENDBRANCH 5 8 BRANCH 3 11 ATOM 11 S LIG 1 -2.926 -1.358 3.461 0.00 0.00 -0.075 S ATOM 12 C LIG 1 -2.091 -2.402 4.675 0.00 0.00 +0.077 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2487 REMARK Name = DCSD002755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 4 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.124 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.860 -1.725 0.917 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.662 -2.525 1.409 0.00 0.00 -0.281 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2488 REMARK Name = DCSD002756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.679 -1.272 6.844 0.00 0.00 +0.097 A ATOM 2 C LIG 1 1.725 -2.388 6.024 0.00 0.00 +0.148 A ATOM 3 CL LIG 1 1.739 -3.999 6.637 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 1.764 -2.334 4.674 0.00 0.00 -0.233 NA ATOM 5 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.082 A ATOM 6 C LIG 1 1.710 0.076 4.852 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.671 -0.020 6.239 0.00 0.00 +0.014 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 10 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.002 A ENDBRANCH 5 8 BRANCH 1 14 ATOM 14 C LIG 1 1.642 -1.362 8.270 0.00 0.00 +0.103 C ATOM 15 N LIG 1 1.612 -1.435 9.428 0.00 0.00 -0.191 NA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2489 REMARK Name = DCSD002757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.139 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.987 -4.129 5.209 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.031 -3.290 4.636 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.116 A ATOM 8 C LIG 1 -2.982 -1.966 6.656 0.00 0.00 +0.211 A ATOM 9 C LIG 1 -3.939 -2.805 7.229 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.441 -3.886 6.505 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -2.505 -0.915 7.381 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 -2.924 -0.893 8.255 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2490 REMARK Name = DCSD002758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.090 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.216 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.259 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.041 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.050 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.196 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.044 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -0.230 -3.957 -5.901 0.00 0.00 +0.027 NA ATOM 11 N LIG 1 0.681 -4.933 -6.222 0.00 0.00 -0.061 N ATOM 12 C LIG 1 1.875 -5.098 -5.370 0.00 0.00 +0.431 C ATOM 13 C LIG 1 0.492 -5.813 -7.395 0.00 0.00 +0.431 C ENDBRANCH 4 10 BRANCH 8 14 ATOM 14 O LIG 1 -0.056 0.119 0.243 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 -0.893 -0.218 0.598 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 2491 REMARK Name = DCSD002759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.000 C ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.298 -4.923 -0.939 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.135 -3.831 -1.691 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.503 -4.005 -3.025 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.438 -5.271 -3.607 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.005 -6.363 -2.855 0.00 0.00 +0.000 A ATOM 10 F LIG 1 0.059 -7.578 -3.414 0.00 0.00 +0.000 F ATOM 11 C LIG 1 0.363 -6.189 -1.521 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 N LIG 1 -1.605 -2.179 -0.634 0.00 0.00 +0.000 N ATOM 13 H LIG 1 -1.937 -1.264 -0.965 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -2.237 -2.894 -1.016 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.704 -2.193 0.389 0.00 0.00 +0.000 HD ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2492 REMARK Name = DCSD002760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.972 -1.954 6.658 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.077 A ATOM 7 C LIG 1 -3.040 -3.294 4.649 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -3.996 -4.124 5.234 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -4.440 -3.869 6.532 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -5.357 -4.667 7.095 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -3.928 -2.784 7.244 0.00 0.00 +0.031 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2493 REMARK Name = DCSD002761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.261 -4.129 -2.703 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.026 -2.788 -2.401 0.00 0.00 +0.120 A ATOM 3 C LIG 1 1.772 -1.791 -3.030 0.00 0.00 +0.163 A ATOM 4 F LIG 1 1.545 -0.500 -2.739 0.00 0.00 -0.203 F ATOM 5 C LIG 1 2.751 -2.135 -3.962 0.00 0.00 +0.113 A ATOM 6 C LIG 1 2.985 -3.476 -4.264 0.00 0.00 +0.147 A ATOM 7 F LIG 1 3.924 -3.820 -5.157 0.00 0.00 -0.204 F ATOM 8 C LIG 1 2.240 -4.473 -3.635 0.00 0.00 +0.031 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.528 -1.095 -4.618 0.00 0.00 +0.289 C ATOM 10 O LIG 1 3.352 0.108 -4.357 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 4.492 -1.492 -5.540 0.00 0.00 -0.084 N ATOM 12 H LIG 1 5.067 -0.814 -6.030 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.625 -2.480 -5.725 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 2 14 ATOM 14 N LIG 1 0.016 -2.436 -1.440 0.00 0.00 -0.073 N BRANCH 14 15 ATOM 15 S LIG 1 -1.571 -2.179 -2.024 0.00 0.00 +0.074 S ATOM 16 O LIG 1 -1.549 -1.835 -3.433 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -2.311 -1.362 -1.081 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 C LIG 1 -2.218 -3.830 -1.889 0.00 0.00 +0.174 C ATOM 19 C LIG 1 -3.655 -3.902 -2.353 0.00 0.00 +0.029 C ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 S LIG 1 0.496 -2.313 0.198 0.00 0.00 +0.074 S ATOM 21 O LIG 1 -0.661 -2.469 1.058 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 1.699 -3.088 0.439 0.00 0.00 -0.153 OA BRANCH 20 23 ATOM 23 C LIG 1 0.949 -0.595 0.255 0.00 0.00 +0.174 C ATOM 24 C LIG 1 1.429 -0.193 1.631 0.00 0.00 +0.029 C ENDBRANCH 20 23 ENDBRANCH 14 20 ENDBRANCH 2 14 TORSDOF 6 ENDMDL MODEL 2494 REMARK Name = DCSD002762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.065 -0.025 2.700 0.00 0.00 -0.003 A ATOM 2 C LIG 1 1.167 -0.479 3.675 0.00 0.00 -0.023 A ATOM 3 C LIG 1 1.618 -0.628 5.106 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.650 -1.467 5.943 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.723 -1.008 5.737 0.00 0.00 -0.213 NA ATOM 6 H LIG 1 -1.344 -1.510 6.372 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -1.145 -1.253 4.353 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.170 -0.738 3.324 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -0.578 -0.573 1.994 0.00 0.00 +0.015 A ATOM 10 C LIG 1 0.325 -0.129 1.028 0.00 0.00 +0.089 A ATOM 11 C LIG 1 1.644 0.146 1.381 0.00 0.00 +0.018 A ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 -0.097 0.040 -0.307 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -1.057 -0.116 -0.538 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.547 0.403 -0.980 0.00 0.00 +0.000 HD ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 2495 REMARK Name = DCSD002763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 5 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 11 16 ATOM 12 C LIG 1 -6.584 -0.603 -7.237 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -6.401 -1.233 -8.468 0.00 0.00 +0.290 A ATOM 14 C LIG 1 -5.113 -1.495 -8.933 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -4.006 -1.127 -8.167 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -5.478 -0.235 -6.471 0.00 0.00 +0.043 A BRANCH 13 18 ATOM 18 N LIG 1 -7.527 -1.607 -9.248 0.00 0.00 +0.081 N ATOM 19 O LIG 1 -7.341 -2.173 -10.352 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 -8.678 -1.363 -8.811 0.00 0.00 -0.576 OA ENDBRANCH 13 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 7 ENDMDL MODEL 2496 REMARK Name = DCSD002764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 1.019 1.676 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -0.529 1.621 1.289 0.00 0.00 +0.415 C ATOM 3 N LIG 1 -1.396 1.022 0.518 0.00 0.00 -0.034 NA ATOM 4 C LIG 1 -1.067 -0.343 0.091 0.00 0.00 +0.335 C ATOM 5 N LIG 1 0.356 -0.750 0.150 0.00 0.00 -0.163 N ATOM 6 N LIG 1 0.672 -1.282 -1.056 0.00 0.00 -0.147 N ATOM 7 H LIG 1 1.567 -1.700 -1.271 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.337 -1.141 -1.976 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -0.194 -1.579 -3.383 0.00 0.00 +0.051 C ATOM 10 C LIG 1 -1.395 -0.568 -1.376 0.00 0.00 +0.063 C ATOM 11 C LIG 1 1.174 -0.093 1.035 0.00 0.00 +0.136 C ATOM 12 CL LIG 1 2.731 -0.786 1.257 0.00 0.00 -0.064 Cl ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 -0.815 2.878 1.775 0.00 0.00 +0.216 N ATOM 14 H LIG 1 -1.683 3.285 1.528 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.138 3.319 2.349 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 1 ENDMDL MODEL 2497 REMARK Name = DCSD002765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.593 0.235 -0.193 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.698 1.008 0.723 0.00 0.00 +0.078 C ATOM 3 C LIG 1 0.671 0.364 0.439 0.00 0.00 +0.134 C ATOM 4 N LIG 1 0.353 -0.895 -0.234 0.00 0.00 -0.180 N ATOM 5 C LIG 1 1.688 0.339 1.603 0.00 0.00 +0.044 C ATOM 6 C LIG 1 2.284 1.643 1.029 0.00 0.00 +0.008 C ATOM 7 C LIG 1 1.653 1.284 -0.334 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.979 -0.843 -0.720 0.00 0.00 +0.310 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -7.260 2.268 -0.592 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -6.199 2.231 0.314 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -5.031 1.613 -0.087 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.746 1.416 0.641 0.00 0.00 +0.073 C ATOM 13 C LIG 1 -2.964 0.664 -0.441 0.00 0.00 +0.066 C ATOM 14 N LIG 1 -3.629 0.464 -1.549 0.00 0.00 -0.250 NA ATOM 15 C LIG 1 -4.899 1.037 -1.354 0.00 0.00 +0.077 A ATOM 16 C LIG 1 -5.947 1.068 -2.258 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -7.136 1.691 -1.868 0.00 0.00 +0.002 A ENDBRANCH 1 13 BRANCH 4 18 ATOM 18 C LIG 1 1.142 -2.087 -0.269 0.00 0.00 +0.144 A ATOM 19 C LIG 1 2.344 -2.108 -0.977 0.00 0.00 +0.077 A ATOM 20 C LIG 1 3.114 -3.271 -1.010 0.00 0.00 +0.145 A ATOM 21 C LIG 1 2.683 -4.412 -0.334 0.00 0.00 +0.074 A ATOM 22 C LIG 1 1.481 -4.391 0.375 0.00 0.00 +0.145 A ATOM 23 C LIG 1 0.711 -3.229 0.407 0.00 0.00 +0.077 A BRANCH 20 24 ATOM 24 O LIG 1 4.287 -3.291 -1.700 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 4.668 -2.089 -2.367 0.00 0.00 +0.253 C ENDBRANCH 20 24 BRANCH 22 26 ATOM 26 O LIG 1 1.061 -5.505 1.035 0.00 0.00 -0.471 OA ATOM 27 C LIG 1 -0.176 -5.414 1.740 0.00 0.00 +0.253 C ENDBRANCH 22 26 ENDBRANCH 4 18 BRANCH 8 28 ATOM 28 N LIG 1 -1.556 -1.714 -1.604 0.00 0.00 -0.032 N ATOM 29 H LIG 1 -2.537 -1.836 -1.534 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 -0.757 -2.404 -2.577 0.00 0.00 +0.306 C ENDBRANCH 8 28 TORSDOF 5 ENDMDL MODEL 2498 REMARK Name = DCSD002766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.996 -4.124 5.234 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -4.440 -3.869 6.532 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -3.928 -2.784 7.243 0.00 0.00 +0.197 A ATOM 8 C LIG 1 -2.973 -1.954 6.657 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -3.040 -3.294 4.648 0.00 0.00 +0.017 A BRANCH 7 11 ATOM 11 O LIG 1 -4.362 -2.535 8.509 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -5.022 -3.196 8.775 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2499 REMARK Name = DCSD002767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.731 -0.770 6.419 0.00 0.00 +0.098 A ATOM 2 N LIG 1 1.503 -0.550 6.942 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 1.417 -0.547 8.291 0.00 0.00 +0.099 A ATOM 4 C LIG 1 2.494 -0.751 9.138 0.00 0.00 +0.022 A ATOM 5 C LIG 1 3.741 -0.974 8.563 0.00 0.00 +0.021 A ATOM 6 C LIG 1 3.870 -0.985 7.179 0.00 0.00 +0.107 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 5.131 -1.208 6.595 0.00 0.00 -0.127 N ATOM 8 H LIG 1 5.225 -1.168 5.599 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 5.934 -1.311 7.186 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 11 ATOM 10 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.002 C ATOM 11 C LIG 1 2.782 -0.766 4.947 0.00 0.00 +0.021 C BRANCH 10 15 ATOM 12 C LIG 1 1.883 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.655 -1.011 0.549 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.614 -1.032 1.943 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.027 -1.104 2.014 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.069 -1.083 0.620 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 2500 REMARK Name = DCSD002768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.614 -0.244 -0.381 0.00 0.00 -0.178 N ATOM 2 H LIG 1 2.050 -0.889 -0.923 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 12 ATOM 3 C LIG 1 -0.053 0.678 2.043 0.00 0.00 +0.018 A ATOM 4 C LIG 1 0.747 0.999 3.121 0.00 0.00 +0.070 A ATOM 5 N LIG 1 0.345 1.434 4.379 0.00 0.00 -0.179 N ATOM 6 H LIG 1 -0.620 1.569 4.657 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.448 1.661 5.210 0.00 0.00 +0.250 C ATOM 8 O LIG 1 1.438 2.046 6.368 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 2.704 1.334 4.395 0.00 0.00 +0.115 C ATOM 10 C LIG 1 2.136 0.921 3.074 0.00 0.00 +0.004 A ATOM 11 C LIG 1 2.780 0.511 1.923 0.00 0.00 +0.014 A ATOM 12 C LIG 1 1.993 0.180 0.815 0.00 0.00 +0.073 A ATOM 13 C LIG 1 0.589 0.262 0.875 0.00 0.00 +0.018 A ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C LIG 1 3.860 0.054 -0.964 0.00 0.00 +0.242 A ATOM 15 N LIG 1 4.651 0.908 -0.286 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 5.837 1.171 -0.873 0.00 0.00 +0.147 A ATOM 17 CL LIG 1 6.826 2.263 0.013 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 6.236 0.624 -2.075 0.00 0.00 +0.119 A ATOM 19 C LIG 1 5.334 -0.235 -2.669 0.00 0.00 +0.108 A ATOM 20 N LIG 1 4.133 -0.543 -2.139 0.00 0.00 -0.211 NA BRANCH 18 21 ATOM 21 C LIG 1 7.543 0.917 -2.719 0.00 0.00 +0.422 C ATOM 22 F LIG 1 8.609 0.564 -1.940 0.00 0.00 -0.166 F ATOM 23 F LIG 1 7.731 2.241 -3.010 0.00 0.00 -0.166 F ATOM 24 F LIG 1 7.733 0.266 -3.908 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 2501 REMARK Name = DCSD002769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.193 C BRANCH 8 9 ATOM 9 O LIG 1 5.254 -2.116 0.696 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 5.386 -1.167 0.829 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 3.845 -3.729 -0.435 0.00 0.00 +0.147 C BRANCH 11 12 ATOM 12 N LIG 1 4.989 -4.277 -1.130 0.00 0.00 -0.128 NA ATOM 13 H LIG 1 5.157 -5.266 -1.079 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.465 -3.705 -1.804 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 8 TORSDOF 4 ENDMDL MODEL 2502 REMARK Name = DCSD002770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.000 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.000 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 +0.000 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.000 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -0.155 -3.982 -6.017 0.00 0.00 +0.000 NA ATOM 11 H LIG 1 0.137 -3.443 -6.839 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.118 -4.303 -6.158 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.457 -4.798 -5.914 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 14 ATOM 14 O LIG 1 -0.055 0.119 0.243 0.00 0.00 +0.000 OA ATOM 15 C LIG 1 -1.260 -0.273 0.897 0.00 0.00 +0.000 C ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 2503 REMARK Name = DCSD002771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.344 -0.846 0.584 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.171 -0.753 1.928 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 0.603 -1.810 2.650 0.00 0.00 +0.143 A ATOM 4 CL LIG 1 0.384 -1.690 4.342 0.00 0.00 -0.061 Cl ATOM 5 C LIG 1 1.175 -2.896 2.052 0.00 0.00 +0.066 A ATOM 6 C LIG 1 1.731 -4.169 2.558 0.00 0.00 +0.026 C ATOM 7 C LIG 1 2.148 -4.776 1.226 0.00 0.00 +0.101 C ATOM 8 N LIG 1 1.901 -4.045 0.178 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 1.298 -2.875 0.675 0.00 0.00 +0.166 A ATOM 10 N LIG 1 0.895 -1.867 -0.108 0.00 0.00 -0.205 NA ENDROOT TORSDOF 0 ENDMDL MODEL 2504 REMARK Name = DCSD002772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.620 -1.042 0.611 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -1.411 0.021 0.955 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 -0.874 1.101 0.570 0.00 0.00 -0.129 NA ATOM 4 C LIG 1 0.424 0.813 -0.117 0.00 0.00 +0.199 C ATOM 5 C LIG 1 0.481 -0.665 -0.030 0.00 0.00 +0.133 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 1.562 1.472 0.513 0.00 0.00 -0.105 NA ATOM 7 H LIG 1 2.468 1.073 0.384 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.433 2.393 0.875 0.00 0.00 +0.000 HD ENDBRANCH 4 6 BRANCH 5 9 ATOM 9 C LIG 1 1.532 -1.541 -0.503 0.00 0.00 +0.346 C ATOM 10 O LIG 1 1.530 -2.764 -0.365 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 2.498 -0.798 -1.113 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 3.613 -1.527 -1.638 0.00 0.00 +0.209 C ATOM 13 C LIG 1 4.582 -0.554 -2.275 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2505 REMARK Name = DCSD002773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.833 -1.868 1.249 0.00 0.00 +0.113 A ATOM 2 N LIG 1 -2.001 -1.379 0.265 0.00 0.00 -0.218 N ATOM 3 N LIG 1 -2.677 -1.696 -0.980 0.00 0.00 -0.097 N ATOM 4 H LIG 1 -2.276 -1.444 -1.875 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -3.870 -2.352 -0.740 0.00 0.00 +0.400 A ATOM 6 C LIG 1 -3.997 -2.476 0.650 0.00 0.00 +0.144 A ATOM 7 BR LIG 1 -5.386 -3.267 1.623 0.00 0.00 -0.039 Br ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.676 -0.667 0.424 0.00 0.00 +0.221 C ATOM 9 O LIG 1 0.169 -1.004 -0.685 0.00 0.00 -0.334 OA ATOM 10 C LIG 1 1.474 -0.440 -0.567 0.00 0.00 +0.144 C ATOM 11 C LIG 1 1.406 1.081 -0.534 0.00 0.00 +0.032 C ATOM 12 C LIG 1 0.490 1.556 0.588 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -0.862 0.853 0.509 0.00 0.00 +0.056 C ENDBRANCH 2 8 BRANCH 5 14 ATOM 14 N LIG 1 -4.700 -2.762 -1.790 0.00 0.00 +0.103 N ATOM 15 O LIG 1 -5.785 -3.360 -1.536 0.00 0.00 +0.043 OA ATOM 16 O LIG 1 -4.360 -2.531 -2.986 0.00 0.00 -0.575 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2506 REMARK Name = DCSD002774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.206 -1.579 5.094 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.429 -0.685 5.038 0.00 0.00 +0.084 A ATOM 3 N LIG 1 -3.441 -1.093 4.238 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 -4.529 -0.293 4.192 0.00 0.00 +0.135 A ATOM 5 C LIG 1 -4.654 0.890 4.904 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -3.593 1.276 5.715 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -2.456 0.479 5.789 0.00 0.00 +0.019 A BRANCH 5 8 ATOM 8 O LIG 1 -5.774 1.647 4.812 0.00 0.00 -0.470 OA ATOM 9 C LIG 1 -6.815 1.175 3.954 0.00 0.00 +0.253 C ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -1.548 -2.912 5.629 0.00 0.00 +0.090 C ATOM 11 N LIG 1 -1.814 -3.959 6.053 0.00 0.00 -0.195 NA ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 -0.515 -1.686 3.743 0.00 0.00 +0.337 C ATOM 13 O LIG 1 -0.334 -2.730 3.128 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.110 -0.445 3.332 0.00 0.00 -0.455 OA BRANCH 14 15 ATOM 15 C LIG 1 0.575 -0.401 2.080 0.00 0.00 +0.136 C ATOM 16 C LIG 1 1.840 -1.251 2.188 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.931 1.058 1.801 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.355 -0.944 0.996 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 2507 REMARK Name = DCSD002775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.825 -0.842 1.914 0.00 0.00 +0.226 A ATOM 2 O LIG 1 3.179 0.088 2.844 0.00 0.00 -0.422 OA ATOM 3 C LIG 1 3.796 -0.694 3.772 0.00 0.00 +0.245 A ATOM 4 N LIG 1 3.821 -1.967 3.454 0.00 0.00 -0.110 NA ATOM 5 N LIG 1 3.183 -2.064 2.232 0.00 0.00 -0.112 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 2.078 -0.493 0.616 0.00 0.00 +0.078 C ATOM 7 C LIG 1 2.667 0.541 -0.299 0.00 0.00 +0.010 C ATOM 8 C LIG 1 2.679 -0.906 -0.695 0.00 0.00 +0.010 C ENDBRANCH 1 6 BRANCH 3 9 ATOM 9 C LIG 1 4.326 -0.015 4.961 0.00 0.00 +0.196 C BRANCH 9 10 ATOM 10 N LIG 1 5.552 0.715 4.703 0.00 0.00 -0.121 NA ATOM 11 H LIG 1 5.632 1.229 3.847 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 6.194 0.856 5.459 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 2508 REMARK Name = DCSD002777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.307 -1.593 -1.002 0.00 0.00 +0.317 C ATOM 2 O LIG 1 -1.132 -1.383 0.145 0.00 0.00 -0.449 OA ATOM 3 C LIG 1 -0.547 -0.388 1.116 0.00 0.00 +0.209 C ATOM 4 C LIG 1 -0.920 1.204 0.706 0.00 0.00 +0.208 C ATOM 5 C LIG 1 0.480 1.730 -0.041 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.511 1.001 0.867 0.00 0.00 +0.008 C ATOM 7 C LIG 1 0.799 0.880 -1.442 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.910 -0.412 0.622 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.603 -2.315 -1.940 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 1.001 -0.696 -0.892 0.00 0.00 +0.103 C ENDROOT BRANCH 4 11 ATOM 11 O LIG 1 -1.987 1.230 -0.221 0.00 0.00 -0.448 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.247 1.389 0.307 0.00 0.00 +0.334 C ATOM 13 O LIG 1 -3.496 1.507 1.499 0.00 0.00 -0.249 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.252 1.397 -0.812 0.00 0.00 +0.204 C ATOM 15 CL LIG 1 -5.890 1.573 -0.160 0.00 0.00 -0.101 Cl ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 2509 REMARK Name = DCSD002778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.307 -1.593 -1.002 0.00 0.00 +0.317 C ATOM 2 O LIG 1 -1.132 -1.383 0.145 0.00 0.00 -0.449 OA ATOM 3 C LIG 1 -0.547 -0.388 1.116 0.00 0.00 +0.209 C ATOM 4 C LIG 1 -0.920 1.204 0.706 0.00 0.00 +0.208 C ATOM 5 C LIG 1 0.480 1.730 -0.041 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.511 1.001 0.867 0.00 0.00 +0.008 C ATOM 7 C LIG 1 0.799 0.880 -1.442 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.910 -0.412 0.622 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.603 -2.315 -1.940 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 1.001 -0.696 -0.892 0.00 0.00 +0.103 C ENDROOT BRANCH 4 11 ATOM 11 O LIG 1 -1.987 1.230 -0.221 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.244 1.389 0.308 0.00 0.00 +0.362 C ATOM 13 O LIG 1 -3.502 1.507 1.498 0.00 0.00 -0.246 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.263 1.396 -0.801 0.00 0.00 +0.317 C BRANCH 14 15 ATOM 15 O LIG 1 -5.551 1.535 -0.237 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.601 1.560 -1.116 0.00 0.00 +0.338 C ATOM 17 O LIG 1 -6.504 1.471 -2.331 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 C LIG 1 -7.886 1.711 -0.379 0.00 0.00 +0.054 C ATOM 19 C LIG 1 -7.929 2.451 0.923 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -8.979 1.163 -0.930 0.00 0.00 +0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 6 ENDMDL MODEL 2510 REMARK Name = DCSD002779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.006 A ATOM 3 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 4 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 5 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 6 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.179 N ATOM 8 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.075 A ATOM 10 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.091 A ATOM 11 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.291 A ATOM 12 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.075 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 -0.183 0.278 -0.030 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -1.028 0.547 0.857 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -0.002 1.020 -1.025 0.00 0.00 -0.576 OA ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2511 REMARK Name = DCSD002780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.252 0.567 -0.099 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.880 0.273 -0.318 0.00 0.00 +0.076 A ATOM 3 C LIG 1 0.351 -0.103 1.025 0.00 0.00 +0.166 A ATOM 4 N LIG 1 -0.974 -0.449 1.153 0.00 0.00 -0.219 N ATOM 5 H LIG 1 -1.370 -0.710 2.049 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.836 -0.458 0.059 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -1.365 -0.118 -1.167 0.00 0.00 +0.068 A ATOM 8 N LIG 1 1.306 -0.036 1.923 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.038 0.259 -1.356 0.00 0.00 +0.201 A ATOM 10 C LIG 1 2.432 0.368 1.216 0.00 0.00 +0.101 A ENDROOT BRANCH 6 11 ATOM 11 S LIG 1 -3.527 -0.893 0.192 0.00 0.00 -0.030 S ATOM 12 H LIG 1 -3.522 -1.134 1.507 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 9 13 ATOM 13 O LIG 1 0.386 0.580 -2.645 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.379 0.500 -3.227 0.00 0.00 +0.000 HD ENDBRANCH 9 13 TORSDOF 2 ENDMDL MODEL 2512 REMARK Name = DCSD002781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.415 -0.775 -0.292 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.312 -0.474 0.823 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 1.933 -0.490 1.744 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.292 -0.468 0.646 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.033 -0.215 -1.562 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.072 0.431 -1.618 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.244 -0.543 -2.630 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 1.701 -0.076 -3.903 0.00 0.00 +0.209 C ATOM 9 C LIG 1 0.724 -0.520 -4.971 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 0.023 -0.168 -0.067 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 0.051 1.362 0.043 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 -1.343 1.985 0.246 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.216 3.502 0.406 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.299 1.667 -0.905 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2513 REMARK Name = DCSD002782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.789 4.127 3.760 0.00 0.00 +0.068 A ATOM 2 C LIG 1 3.743 4.969 2.661 0.00 0.00 +0.121 A ATOM 3 N LIG 1 2.803 4.897 1.691 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 1.867 3.933 1.833 0.00 0.00 +0.169 A ATOM 5 C LIG 1 1.825 3.042 2.893 0.00 0.00 +0.057 A ATOM 6 C LIG 1 2.808 3.147 3.871 0.00 0.00 +0.197 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.868 3.830 0.833 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.916 4.435 0.042 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.198 3.095 0.896 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 S LIG 1 4.980 6.240 2.477 0.00 0.00 -0.030 S ATOM 11 H LIG 1 5.670 5.967 3.594 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 2.826 2.303 4.940 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 3.574 2.514 5.521 0.00 0.00 +0.000 HD ENDBRANCH 6 12 BRANCH 5 14 ATOM 14 C LIG 1 0.753 1.981 3.002 0.00 0.00 +0.094 C BRANCH 14 15 ATOM 15 C LIG 1 1.127 0.650 2.326 0.00 0.00 +0.240 C BRANCH 15 16 ATOM 16 O LIG 1 2.056 -0.037 3.176 0.00 0.00 -0.330 OA BRANCH 16 17 ATOM 17 C LIG 1 2.803 -1.024 2.476 0.00 0.00 +0.145 C ATOM 18 C LIG 1 3.754 -1.698 3.442 0.00 0.00 +0.035 C ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -0.039 -0.137 2.069 0.00 0.00 -0.330 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.762 -0.465 3.248 0.00 0.00 +0.145 C ATOM 21 C LIG 1 -1.971 -1.295 2.870 0.00 0.00 +0.035 C ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 9 ENDMDL MODEL 2514 REMARK Name = DCSD002783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.754 0.823 -0.263 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.561 0.204 0.197 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.299 0.085 -1.022 0.00 0.00 +0.165 A ATOM 4 N LIG 1 -1.548 -0.485 -0.909 0.00 0.00 -0.225 N ATOM 5 H LIG 1 -2.166 -0.587 -1.706 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.992 -0.939 0.314 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -1.247 -0.849 1.433 0.00 0.00 +0.063 A ATOM 8 N LIG 1 0.324 0.579 -2.066 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.086 -0.251 1.363 0.00 0.00 +0.200 A ATOM 10 C LIG 1 1.550 1.012 -1.577 0.00 0.00 +0.101 A ENDROOT BRANCH 9 11 ATOM 11 O LIG 1 0.767 -0.205 2.555 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 0.232 -0.589 3.260 0.00 0.00 +0.000 HD ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2515 REMARK Name = DCSD002784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.198 -0.477 -0.177 0.00 0.00 -0.194 N ATOM 2 N LIG 1 -1.121 0.199 -1.335 0.00 0.00 -0.161 NA ATOM 3 C LIG 1 -0.024 0.962 -1.621 0.00 0.00 +0.121 C ATOM 4 C LIG 1 0.985 1.248 -0.790 0.00 0.00 +0.034 C ATOM 5 C LIG 1 1.057 0.726 0.600 0.00 0.00 +0.139 C ATOM 6 C LIG 1 0.066 -0.389 0.802 0.00 0.00 +0.287 C ATOM 7 O LIG 1 0.157 -1.254 1.661 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -2.829 -1.435 1.363 0.00 0.00 +0.022 A ATOM 9 C LIG 1 -2.387 -1.222 0.058 0.00 0.00 +0.086 A ATOM 10 C LIG 1 -3.109 -1.740 -1.017 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -4.275 -2.470 -0.787 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -4.718 -2.684 0.519 0.00 0.00 +0.140 A ATOM 13 F LIG 1 -5.837 -3.385 0.740 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -3.995 -2.166 1.594 0.00 0.00 +0.031 A ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 2.464 0.206 0.802 0.00 0.00 +0.393 C ATOM 16 O LIG 1 3.111 0.773 1.726 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 2.811 -0.726 0.024 0.00 0.00 -0.240 OA ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 2516 REMARK Name = DCSD002786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.000 0.000 0.000 0.00 0.00 +0.336 N ATOM 2 O LIG 1 -0.045 0.635 -1.067 0.00 0.00 +0.097 OA ATOM 3 O LIG 1 0.666 -1.046 0.072 0.00 0.00 +0.097 OA ATOM 4 O LIG 1 -0.621 0.411 0.994 0.00 0.00 -0.531 OA ENDROOT TORSDOF 0 ENDMDL MODEL 2517 REMARK Name = DCSD002787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.423 -3.825 6.477 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -3.185 -3.608 7.060 0.00 0.00 +0.096 A ATOM 3 N LIG 1 -2.227 -2.814 6.531 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.158 A ATOM 5 C LIG 1 -3.736 -2.360 4.697 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -4.696 -3.185 5.273 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 8 H LIG 1 -1.827 -0.933 3.886 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.296 -1.064 5.233 0.00 0.00 +0.426 C ATOM 10 O LIG 1 0.240 -1.464 6.259 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 0.310 -0.209 4.348 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 1.634 0.209 4.682 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.588 0.947 6.020 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.116 1.140 3.572 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.526 -1.028 4.773 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 -5.429 -4.712 7.117 0.00 0.00 +0.075 C BRANCH 16 17 ATOM 17 C LIG 1 -5.316 -6.175 6.676 0.00 0.00 +0.210 C BRANCH 17 18 ATOM 18 O LIG 1 -4.042 -6.686 7.044 0.00 0.00 -0.475 OA BRANCH 18 21 ATOM 19 C LIG 1 -4.371 -10.325 6.926 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -4.608 -8.987 7.239 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -3.783 -7.992 6.716 0.00 0.00 +0.145 A ATOM 22 C LIG 1 -2.720 -8.335 5.880 0.00 0.00 +0.069 A ATOM 23 BR LIG 1 -1.578 -7.010 5.151 0.00 0.00 -0.046 Br ATOM 24 C LIG 1 -2.483 -9.673 5.567 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -3.309 -10.668 6.090 0.00 0.00 +0.001 A ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 2518 REMARK Name = DCSD002788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.514 -1.234 0.191 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -1.499 -0.276 0.092 0.00 0.00 +0.157 A ATOM 3 O LIG 1 -1.935 1.014 0.005 0.00 0.00 -0.474 OA ATOM 4 C LIG 1 -1.211 1.928 0.828 0.00 0.00 +0.210 C ATOM 5 C LIG 1 -0.065 2.529 0.035 0.00 0.00 +0.074 C ATOM 6 C LIG 1 1.070 1.572 -0.176 0.00 0.00 -0.010 A ATOM 7 C LIG 1 0.992 0.182 -0.170 0.00 0.00 +0.047 A ATOM 8 S LIG 1 2.551 -0.511 -0.460 0.00 0.00 -0.079 S ATOM 9 C LIG 1 3.303 1.007 -0.594 0.00 0.00 +0.064 A ATOM 10 BR LIG 1 5.154 1.242 -0.939 0.00 0.00 -0.042 Br ATOM 11 C LIG 1 2.407 2.032 -0.426 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -0.173 -0.708 0.033 0.00 0.00 +0.122 A ATOM 13 N LIG 1 0.140 -2.029 0.123 0.00 0.00 -0.230 NA ATOM 14 C LIG 1 -0.866 -2.925 0.244 0.00 0.00 +0.139 A ATOM 15 CL LIG 1 -0.362 -4.561 0.346 0.00 0.00 -0.061 Cl ATOM 16 C LIG 1 -2.200 -2.581 0.276 0.00 0.00 +0.034 A ENDROOT TORSDOF 0 ENDMDL MODEL 2519 REMARK Name = DCSD002789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.430 0.256 -1.054 0.00 0.00 +0.069 C ATOM 2 C LIG 1 0.266 1.143 -1.438 0.00 0.00 +0.174 C ATOM 3 N LIG 1 -0.771 1.330 -0.664 0.00 0.00 -0.208 NA ATOM 4 C LIG 1 -0.706 0.745 0.671 0.00 0.00 +0.168 C ATOM 5 N LIG 1 0.103 -0.480 0.755 0.00 0.00 -0.201 N ATOM 6 N LIG 1 -0.517 -1.519 1.324 0.00 0.00 -0.161 NA ATOM 7 C LIG 1 -1.788 -1.053 1.587 0.00 0.00 +0.124 C ATOM 8 C LIG 1 -2.001 0.213 1.191 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.255 -0.578 -0.019 0.00 0.00 +0.144 C ATOM 10 CL LIG 1 2.417 -1.807 0.318 0.00 0.00 -0.061 Cl ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 0.313 1.750 -2.672 0.00 0.00 -0.107 N ATOM 12 H LIG 1 -0.445 2.333 -2.933 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.102 1.577 -3.245 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 2520 REMARK Name = DCSD002791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.601 -2.308 6.021 0.00 0.00 +0.222 A ATOM 2 N LIG 1 1.223 -1.499 6.903 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 0.930 -1.737 8.196 0.00 0.00 +0.226 A ATOM 4 CL LIG 1 1.698 -0.736 9.349 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 0.097 -2.679 8.677 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -0.491 -3.451 7.740 0.00 0.00 +0.179 A ATOM 7 C LIG 1 -0.275 -3.310 6.384 0.00 0.00 +0.342 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.928 -4.159 5.454 0.00 0.00 +0.086 N ATOM 9 O LIG 1 -0.373 -5.232 5.113 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -2.045 -3.814 4.995 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.210 N ATOM 12 H LIG 1 0.394 -2.718 4.004 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.140 C BRANCH 13 17 ATOM 14 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.953 -0.251 0.570 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.911 -0.273 1.964 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.729 -1.863 1.993 0.00 0.00 -0.003 A ATOM 19 C LIG 1 2.771 -1.842 0.599 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2521 REMARK Name = DCSD002792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 -1.616 -1.302 0.00 0.00 -0.016 C ATOM 2 C LIG 1 0.683 -1.460 0.140 0.00 0.00 +0.015 C ATOM 3 C LIG 1 0.323 -0.132 0.732 0.00 0.00 +0.093 A ATOM 4 N LIG 1 -0.360 0.824 -0.018 0.00 0.00 -0.194 N ATOM 5 N LIG 1 -0.629 2.019 0.669 0.00 0.00 -0.161 NA ATOM 6 C LIG 1 -0.075 1.684 1.802 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -0.699 0.591 -1.227 0.00 0.00 +0.280 C ATOM 8 C LIG 1 0.551 0.356 1.949 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -0.432 -0.644 -1.961 0.00 0.00 +0.058 C ENDROOT BRANCH 7 10 ATOM 10 O LIG 1 -1.357 1.540 -1.915 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 -1.563 1.252 -2.823 0.00 0.00 +0.000 HD ENDBRANCH 7 10 BRANCH 8 12 ATOM 12 C LIG 1 1.216 -0.235 3.088 0.00 0.00 +0.344 C ATOM 13 O LIG 1 1.708 -1.365 3.098 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 1.209 0.648 4.127 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 1.836 0.206 5.335 0.00 0.00 +0.209 C ATOM 16 C LIG 1 1.735 1.303 6.373 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 17 ATOM 17 C LIG 1 0.553 -2.926 -1.956 0.00 0.00 +0.031 C BRANCH 17 18 ATOM 18 C LIG 1 1.944 -2.948 -2.591 0.00 0.00 +0.031 C BRANCH 18 23 ATOM 19 C LIG 1 1.974 -1.368 -6.045 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.432 -0.082 -5.758 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.732 0.274 -4.443 0.00 0.00 +0.138 A ATOM 22 C LIG 1 2.574 -0.656 -3.416 0.00 0.00 +0.033 A ATOM 23 C LIG 1 2.116 -1.942 -3.703 0.00 0.00 -0.019 A ATOM 24 C LIG 1 1.816 -2.298 -5.018 0.00 0.00 -0.004 A BRANCH 21 25 ATOM 25 O LIG 1 3.180 1.528 -4.163 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 3.468 1.825 -2.797 0.00 0.00 +0.253 C ENDBRANCH 21 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 2522 REMARK Name = DCSD002793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.099 0.725 -2.172 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -0.164 1.722 -2.582 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 -0.693 2.948 -2.062 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -1.558 2.663 -0.953 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -1.482 3.652 -3.158 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.452 3.830 -1.569 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.446 -0.588 -1.801 0.00 0.00 +0.000 C ATOM 8 O LIG 1 0.068 -0.415 -0.468 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -0.599 0.700 0.178 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -1.255 0.260 1.234 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -1.613 1.239 -0.855 0.00 0.00 +0.000 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.680 -1.024 -2.719 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 O LIG 1 0.167 -1.182 -4.032 0.00 0.00 +0.000 OA BRANCH 13 14 ATOM 14 SI LIG 1 1.191 -1.663 -5.273 0.00 0.00 +0.000 Si ATOM 15 C LIG 1 2.604 -0.442 -5.500 0.00 0.00 +0.000 C ATOM 16 C LIG 1 1.935 -3.346 -4.872 0.00 0.00 +0.000 C BRANCH 14 17 ATOM 17 C LIG 1 0.261 -1.812 -6.902 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.227 -2.241 -8.028 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.372 -0.454 -7.281 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.861 -2.866 -6.780 0.00 0.00 +0.000 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 TORSDOF 4 ENDMDL MODEL 2523 REMARK Name = DCSD002795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.477 -3.312 3.136 0.00 0.00 +0.000 C ATOM 2 C LIG 1 2.319 -1.977 3.042 0.00 0.00 +0.000 C ATOM 3 N LIG 1 1.985 -1.303 1.881 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 1.831 -2.083 0.864 0.00 0.00 +0.000 C ATOM 5 N LIG 1 1.460 -1.704 -0.587 0.00 0.00 +0.000 N ATOM 6 C LIG 1 1.421 -2.799 -1.240 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.730 -3.990 -0.423 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.970 -3.555 0.817 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.294 -4.148 1.965 0.00 0.00 +0.000 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.227 -0.313 -0.987 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 0.023 0.292 -0.240 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -0.173 1.810 -0.512 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.035 2.666 -0.127 0.00 0.00 +0.000 C BRANCH 12 14 ATOM 14 C LIG 1 -1.331 2.425 0.305 0.00 0.00 +0.000 C ATOM 15 O LIG 1 -2.257 2.964 -0.363 0.00 0.00 +0.000 OA ATOM 16 O LIG 1 -1.209 2.308 1.558 0.00 0.00 +0.000 OA ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -1.301 -0.470 -0.508 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -1.673 -0.578 -1.983 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 O LIG 1 -2.913 -1.269 -2.090 0.00 0.00 +0.000 OA ATOM 20 H LIG 1 -3.122 -1.321 -3.036 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 10 11 ENDBRANCH 5 10 BRANCH 7 21 ATOM 21 C LIG 1 1.736 -5.353 -1.001 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 2.754 -5.429 -2.135 0.00 0.00 +0.000 C ATOM 23 O LIG 1 2.276 -5.728 -3.265 0.00 0.00 +0.000 OA ATOM 24 O LIG 1 3.947 -5.184 -1.801 0.00 0.00 +0.000 OA ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 9 ENDMDL MODEL 2524 REMARK Name = DCSD002796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 4 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 5 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 6 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.269 NA ATOM 7 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ATOM 8 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 14 ATOM 14 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.090 C BRANCH 14 15 ATOM 15 C LIG 1 -3.263 -0.250 -4.842 0.00 0.00 +0.112 C ATOM 16 CL LIG 1 -3.025 -0.316 -6.606 0.00 0.00 -0.112 Cl ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 4 ENDMDL MODEL 2525 REMARK Name = DCSD002797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 -0.982 -0.443 0.00 0.00 +0.137 A ATOM 2 N LIG 1 0.557 -1.986 0.304 0.00 0.00 -0.140 NA ATOM 3 N LIG 1 0.534 -3.030 -0.541 0.00 0.00 -0.077 N ATOM 4 H LIG 1 0.851 -3.929 -0.198 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.071 -2.722 -1.786 0.00 0.00 +0.402 A ATOM 6 C LIG 1 -0.230 -1.382 -1.754 0.00 0.00 +0.146 A ATOM 7 BR LIG 1 -0.908 -0.280 -3.095 0.00 0.00 -0.039 Br ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -0.023 -3.684 -2.797 0.00 0.00 +0.103 N ATOM 9 O LIG 1 -0.458 -3.356 -3.939 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 0.327 -4.878 -2.565 0.00 0.00 -0.575 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 2526 REMARK Name = DCSD002798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.423 -3.825 6.477 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -3.185 -3.608 7.060 0.00 0.00 +0.096 A ATOM 3 N LIG 1 -2.227 -2.814 6.531 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.158 A ATOM 5 C LIG 1 -3.736 -2.360 4.697 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -4.696 -3.185 5.273 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 8 H LIG 1 -1.827 -0.933 3.886 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.296 -1.064 5.233 0.00 0.00 +0.426 C ATOM 10 O LIG 1 0.240 -1.464 6.259 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 0.310 -0.209 4.348 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 1.634 0.209 4.682 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.588 0.947 6.020 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.116 1.140 3.572 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.526 -1.028 4.773 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 -5.429 -4.712 7.117 0.00 0.00 +0.075 C BRANCH 16 17 ATOM 17 C LIG 1 -5.316 -6.175 6.676 0.00 0.00 +0.210 C BRANCH 17 18 ATOM 18 O LIG 1 -4.042 -6.686 7.044 0.00 0.00 -0.475 OA BRANCH 18 24 ATOM 19 C LIG 1 -3.827 -9.540 4.750 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -2.444 -9.662 4.614 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.597 -8.786 5.293 0.00 0.00 +0.038 A ATOM 22 BR LIG 1 0.277 -8.950 5.108 0.00 0.00 -0.049 Br ATOM 23 C LIG 1 -2.132 -7.788 6.108 0.00 0.00 +0.044 A ATOM 24 C LIG 1 -3.515 -7.666 6.244 0.00 0.00 +0.139 A ATOM 25 C LIG 1 -4.363 -8.542 5.565 0.00 0.00 +0.037 A ENDBRANCH 18 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 2527 REMARK Name = DCSD002799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.498 -2.993 -1.721 0.00 0.00 +0.033 A ATOM 2 C LIG 1 2.906 -4.251 -1.709 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.299 -4.692 -2.873 0.00 0.00 +0.137 A ATOM 4 N LIG 1 2.247 -3.976 -4.019 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 2.834 -2.759 -3.993 0.00 0.00 +0.100 A ATOM 6 C LIG 1 3.466 -2.226 -2.881 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.664 -5.998 -2.918 0.00 0.00 +0.283 C ATOM 8 O LIG 1 1.640 -6.726 -1.908 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 1.071 -6.377 -4.129 0.00 0.00 -0.199 N ATOM 10 H LIG 1 1.063 -5.721 -4.903 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.381 -7.632 -4.324 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 1 12 ATOM 12 S LIG 1 4.299 -2.363 -0.253 0.00 0.00 -0.087 S BRANCH 12 14 ATOM 13 C LIG 1 1.807 -1.593 0.644 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.945 -2.356 0.906 0.00 0.00 +0.029 A ATOM 15 C LIG 1 3.023 -3.113 2.075 0.00 0.00 +0.007 A ATOM 16 C LIG 1 1.963 -3.107 2.982 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.825 -2.344 2.720 0.00 0.00 +0.035 A ATOM 18 BR LIG 1 -0.611 -2.337 3.947 0.00 0.00 -0.049 Br ATOM 19 C LIG 1 0.747 -1.587 1.551 0.00 0.00 +0.007 A ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 2528 REMARK Name = DCSD002800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.062 A ATOM 6 CL LIG 1 -0.587 0.235 2.753 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.999 -2.205 -0.066 0.00 0.00 -0.142 N ATOM 9 H LIG 1 4.723 -2.623 0.528 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.223 -2.286 -1.438 0.00 0.00 +0.425 C ATOM 11 O LIG 1 3.501 -1.860 -2.332 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 5.408 -2.933 -1.666 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 5.781 -3.097 -3.039 0.00 0.00 +0.257 C ENDBRANCH 10 12 ENDBRANCH 2 8 BRANCH 4 14 ATOM 14 C LIG 1 1.791 -1.122 4.170 0.00 0.00 +0.419 C ATOM 15 F LIG 1 0.710 -1.789 4.666 0.00 0.00 -0.166 F ATOM 16 F LIG 1 1.761 0.113 4.749 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.884 -1.742 4.703 0.00 0.00 -0.166 F ENDBRANCH 4 14 TORSDOF 3 ENDMDL MODEL 2529 REMARK Name = DCSD002802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.214 N ATOM 2 H LIG 1 2.672 -3.484 -1.104 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.548 -4.053 -1.762 0.00 0.00 +0.169 A ATOM 4 N LIG 1 5.867 -3.796 -1.638 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 6.671 -4.569 -2.391 0.00 0.00 +0.225 A ATOM 6 CL LIG 1 8.349 -4.277 -2.264 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 6.293 -5.549 -3.234 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 4.962 -5.753 -3.310 0.00 0.00 +0.122 A ATOM 9 C LIG 1 4.033 -5.029 -2.591 0.00 0.00 +0.141 A BRANCH 9 10 ATOM 10 N LIG 1 2.662 -5.290 -2.714 0.00 0.00 -0.123 N ATOM 11 H LIG 1 2.001 -4.719 -2.217 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.344 -5.982 -3.369 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.140 C BRANCH 13 15 ATOM 14 C LIG 1 2.072 -0.747 -0.059 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.691 -1.942 1.948 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.612 -1.368 2.622 0.00 0.00 +0.037 A ATOM 18 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 19 C LIG 1 0.994 -0.174 0.615 0.00 0.00 +0.037 A BRANCH 18 20 ATOM 20 O LIG 1 -0.288 0.076 2.613 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 -0.465 -0.285 3.982 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2530 REMARK Name = DCSD002803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 -0.785 2.527 0.00 0.00 +0.224 A ATOM 2 N LIG 1 -1.042 -1.930 1.838 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 -0.670 -1.883 0.545 0.00 0.00 +0.322 A ATOM 4 N LIG 1 -0.143 -0.830 -0.107 0.00 0.00 -0.186 NA ATOM 5 C LIG 1 0.019 0.281 0.641 0.00 0.00 +0.182 A ATOM 6 C LIG 1 -0.322 0.363 1.976 0.00 0.00 +0.342 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.124 1.564 2.703 0.00 0.00 +0.086 N ATOM 8 O LIG 1 0.970 1.746 3.292 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.047 2.414 2.739 0.00 0.00 -0.576 OA ENDBRANCH 6 7 BRANCH 1 10 ATOM 10 N LIG 1 -1.225 -0.771 3.895 0.00 0.00 -0.210 N ATOM 11 H LIG 1 -1.078 0.086 4.389 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -1.782 -1.907 4.554 0.00 0.00 +0.140 C BRANCH 12 16 ATOM 13 C LIG 1 -2.779 -1.063 8.641 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.723 -0.856 7.636 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -3.399 -1.130 6.307 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.130 -1.612 5.984 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.186 -1.819 6.990 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.510 -1.545 8.318 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 3 19 ATOM 19 O LIG 1 -0.849 -3.028 -0.185 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.406 -4.144 0.498 0.00 0.00 +0.226 C BRANCH 20 21 ATOM 21 C LIG 1 -1.522 -5.315 -0.460 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -2.061 -6.475 0.248 0.00 0.00 -0.265 NA ATOM 23 C LIG 1 -3.518 -6.364 0.400 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -4.057 -7.590 1.130 0.00 0.00 +0.160 C ATOM 25 O LIG 1 -3.721 -8.781 0.418 0.00 0.00 -0.351 OA ATOM 26 C LIG 1 -2.304 -8.915 0.293 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -1.722 -7.720 -0.457 0.00 0.00 +0.105 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 8 ENDMDL MODEL 2531 REMARK Name = DCSD002804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.894 -1.032 0.111 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.588 -0.639 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.991 -1.620 -1.990 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 1.931 -1.040 -2.584 0.00 0.00 +0.162 A ATOM 5 N LIG 1 1.750 -0.936 -3.938 0.00 0.00 -0.225 N ATOM 6 H LIG 1 2.390 -1.283 -4.639 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.568 -0.291 -4.196 0.00 0.00 +0.097 A ATOM 8 C LIG 1 -0.019 0.023 -2.989 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.838 -0.448 -1.959 0.00 0.00 +0.034 A ATOM 10 C LIG 1 0.820 -0.444 -0.555 0.00 0.00 +0.004 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.307 0.723 -2.811 0.00 0.00 +0.138 C BRANCH 11 12 ATOM 12 C LIG 1 -2.458 -0.190 -2.410 0.00 0.00 +0.322 C ATOM 13 O LIG 1 -2.345 -1.388 -2.190 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 -3.617 0.531 -2.337 0.00 0.00 -0.448 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.782 -0.213 -1.966 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -5.973 0.722 -1.930 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 8 11 TORSDOF 4 ENDMDL MODEL 2532 REMARK Name = DCSD002805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.601 -2.308 6.021 0.00 0.00 +0.223 A ATOM 2 N LIG 1 1.224 -1.498 6.901 0.00 0.00 -0.202 NA ATOM 3 C LIG 1 0.933 -1.732 8.194 0.00 0.00 +0.201 A ATOM 4 N LIG 1 0.101 -2.674 8.679 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -0.489 -3.448 7.744 0.00 0.00 +0.212 A ATOM 6 CL LIG 1 -1.543 -4.636 8.408 0.00 0.00 -0.055 Cl ATOM 7 C LIG 1 -0.275 -3.309 6.388 0.00 0.00 +0.350 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.914 -4.144 5.431 0.00 0.00 +0.086 N ATOM 9 O LIG 1 -0.351 -5.209 5.082 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -2.023 -3.792 4.963 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.210 N ATOM 12 H LIG 1 0.394 -2.718 4.004 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.140 C BRANCH 13 17 ATOM 14 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.953 -0.251 0.570 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.911 -0.273 1.964 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.729 -1.863 1.993 0.00 0.00 -0.003 A ATOM 19 C LIG 1 2.771 -1.842 0.599 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2533 REMARK Name = DCSD002806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.840 -1.575 0.722 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.336 -1.040 0.367 0.00 0.00 +0.017 C ATOM 3 C LIG 1 0.416 0.310 -0.173 0.00 0.00 +0.060 C ATOM 4 N LIG 1 1.774 0.548 -0.433 0.00 0.00 -0.324 N ATOM 5 C LIG 1 2.261 1.805 -0.988 0.00 0.00 +0.131 C ATOM 6 C LIG 1 2.408 -0.523 -0.090 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.689 1.058 -0.331 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -1.962 0.475 0.054 0.00 0.00 +0.081 C ATOM 9 C LIG 1 1.549 -1.594 0.437 0.00 0.00 +0.020 C ATOM 10 C LIG 1 -2.048 -0.771 0.555 0.00 0.00 +0.007 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.206 1.306 -0.120 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -3.043 2.558 -0.013 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -4.267 0.655 -0.352 0.00 0.00 -0.241 OA ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 2534 REMARK Name = DCSD002807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.719 -0.065 -1.693 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.166 0.208 -1.467 0.00 0.00 +0.076 C ATOM 3 C LIG 1 2.222 0.381 0.020 0.00 0.00 +0.020 C ATOM 4 C LIG 1 1.014 0.234 0.572 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.524 0.299 1.912 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.788 0.100 2.127 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.691 -0.174 1.027 0.00 0.00 +0.081 A ATOM 8 C LIG 1 -1.323 -0.253 -0.261 0.00 0.00 +0.024 A ATOM 9 C LIG 1 0.108 -0.045 -0.564 0.00 0.00 +0.060 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.145 -0.382 1.371 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -3.428 -0.294 2.602 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -3.905 -0.619 0.388 0.00 0.00 -0.241 OA ENDBRANCH 7 10 BRANCH 1 13 ATOM 13 C LIG 1 0.195 -0.302 -3.045 0.00 0.00 +0.133 C BRANCH 13 17 ATOM 14 C LIG 1 -0.879 3.457 -4.809 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.410 2.952 -4.973 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.760 1.730 -4.399 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -0.181 1.012 -3.661 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.471 1.516 -3.497 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -1.820 2.739 -4.071 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2535 REMARK Name = DCSD002808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.877 -0.144 2.050 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.791 -0.300 1.076 0.00 0.00 +0.008 C ATOM 3 C LIG 1 1.485 -0.174 -0.393 0.00 0.00 +0.097 C ATOM 4 C LIG 1 0.034 0.146 -0.621 0.00 0.00 +0.088 C ATOM 5 N LIG 1 -0.553 0.330 -1.777 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -1.876 0.597 -1.445 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -2.154 0.594 -0.131 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.913 0.300 0.501 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.508 0.159 1.761 0.00 0.00 +0.002 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 2.346 0.950 -0.923 0.00 0.00 +0.389 C ATOM 11 O LIG 1 3.158 0.612 -1.829 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.146 2.078 -0.394 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 2536 REMARK Name = DCSD002809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -1.005 -0.324 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.729 0.243 -0.015 0.00 0.00 +0.099 A ATOM 3 N LIG 1 1.411 1.428 0.183 0.00 0.00 -0.230 N ATOM 4 N LIG 1 0.543 2.411 0.483 0.00 0.00 -0.064 NA ATOM 5 N LIG 1 -0.795 1.860 0.487 0.00 0.00 -0.129 NA ATOM 6 C LIG 1 2.849 1.585 0.082 0.00 0.00 +0.155 C ATOM 7 C LIG 1 -0.667 0.596 0.195 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.779 -0.406 0.078 0.00 0.00 +0.029 C ATOM 9 C LIG 1 -1.234 -1.762 -0.274 0.00 0.00 +0.081 C ATOM 10 C LIG 1 0.068 -2.035 -0.457 0.00 0.00 +0.008 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.204 -2.914 -0.438 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -3.073 -2.758 -1.340 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -2.019 -3.885 0.349 0.00 0.00 -0.241 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2537 REMARK Name = DCSD002810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 2.405 -0.401 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -1.068 1.372 -0.755 0.00 0.00 +0.104 C ATOM 3 N LIG 1 -0.694 0.116 -0.488 0.00 0.00 -0.210 N ATOM 4 N LIG 1 -1.431 -1.027 -0.788 0.00 0.00 -0.162 NA ATOM 5 C LIG 1 -0.696 -2.010 -0.367 0.00 0.00 +0.130 C ATOM 6 C LIG 1 0.614 -1.600 0.267 0.00 0.00 +0.136 C ATOM 7 C LIG 1 0.482 -0.133 0.110 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.381 0.790 0.486 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.994 2.058 0.212 0.00 0.00 +0.102 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.626 -1.971 1.724 0.00 0.00 +0.392 C ATOM 11 O LIG 1 1.598 -2.696 2.078 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -0.332 -1.513 2.405 0.00 0.00 -0.240 OA ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 2538 REMARK Name = DCSD002811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 2.338 -0.337 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.521 1.182 -1.073 0.00 0.00 +0.019 C ATOM 3 C LIG 1 0.126 -0.022 -0.527 0.00 0.00 +0.091 C ATOM 4 N LIG 1 -0.486 -0.073 0.669 0.00 0.00 -0.228 N ATOM 5 N LIG 1 -0.832 -1.369 1.064 0.00 0.00 -0.163 NA ATOM 6 C LIG 1 -0.426 -2.128 0.094 0.00 0.00 +0.129 C ATOM 7 C LIG 1 -0.740 1.019 1.400 0.00 0.00 +0.100 C ATOM 8 C LIG 1 0.242 -1.398 -1.046 0.00 0.00 +0.118 C ATOM 9 C LIG 1 -0.361 2.263 0.907 0.00 0.00 +0.021 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.560 -1.564 -2.307 0.00 0.00 +0.391 C ATOM 11 O LIG 1 0.078 -2.056 -3.280 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -1.764 -1.194 -2.233 0.00 0.00 -0.240 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 2539 REMARK Name = DCSD002812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 -0.927 1.580 0.00 0.00 -0.034 C ATOM 2 C LIG 1 -0.128 -1.174 2.472 0.00 0.00 +0.044 C ATOM 3 C LIG 1 0.127 -0.606 3.869 0.00 0.00 +0.101 C ATOM 4 N LIG 1 1.407 -1.076 4.405 0.00 0.00 -0.245 N ATOM 5 C LIG 1 2.580 -0.814 3.558 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.470 -1.680 5.664 0.00 0.00 +0.405 C ATOM 7 O LIG 1 0.492 -1.901 6.376 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.380 -1.385 2.153 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.960 -0.328 0.385 0.00 0.00 +0.073 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.363 0.094 -0.115 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -1.313 -0.644 -0.318 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.318 1.441 -0.302 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.526 2.035 -0.788 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -1.315 3.526 -0.942 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 6 15 ATOM 15 O LIG 1 2.749 -2.006 6.030 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 2.899 -2.631 7.310 0.00 0.00 +0.138 C ATOM 17 C LIG 1 2.383 -1.673 8.383 0.00 0.00 +0.044 C ATOM 18 C LIG 1 4.386 -2.914 7.513 0.00 0.00 +0.044 C ATOM 19 C LIG 1 2.099 -3.933 7.312 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 5 ENDMDL MODEL 2540 REMARK Name = DCSD002813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.013 0.941 -0.343 0.00 0.00 +0.087 C ATOM 2 C LIG 1 0.649 0.417 0.895 0.00 0.00 +0.009 C ATOM 3 C LIG 1 0.270 1.163 2.162 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -0.002 -0.938 0.815 0.00 0.00 +0.152 C ATOM 5 N LIG 1 -0.795 -1.174 -0.183 0.00 0.00 -0.243 NA ATOM 6 C LIG 1 -0.795 0.003 -0.895 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -1.639 0.081 -2.120 0.00 0.00 +0.052 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.247 -1.963 1.854 0.00 0.00 +0.359 C ATOM 9 O LIG 1 -0.634 -2.440 2.536 0.00 0.00 -0.243 OA BRANCH 8 10 ATOM 10 O LIG 1 1.573 -2.228 1.872 0.00 0.00 -0.452 OA BRANCH 10 11 ATOM 11 C LIG 1 1.975 -3.209 2.833 0.00 0.00 +0.137 C ATOM 12 C LIG 1 1.608 -2.703 4.227 0.00 0.00 +0.044 C ATOM 13 C LIG 1 3.487 -3.384 2.707 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.254 -4.519 2.521 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 15 ATOM 15 C LIG 1 0.185 2.302 -0.820 0.00 0.00 +0.342 C ATOM 16 O LIG 1 -0.663 2.945 -1.428 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 1.437 2.713 -0.481 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 1.784 4.042 -0.885 0.00 0.00 +0.209 C ATOM 19 C LIG 1 3.198 4.340 -0.433 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 2541 REMARK Name = DCSD002814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.085 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.997 -2.203 -0.064 0.00 0.00 -0.208 N ATOM 8 N LIG 1 5.000 -2.774 0.595 0.00 0.00 -0.141 NA ATOM 9 C LIG 1 5.770 -3.162 -0.481 0.00 0.00 +0.221 C ATOM 10 N LIG 1 5.401 -2.922 -1.705 0.00 0.00 -0.200 NA ATOM 11 C LIG 1 4.132 -2.231 -1.508 0.00 0.00 +0.202 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.322 0.116 3.636 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 2542 REMARK Name = DCSD002815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.997 -4.123 5.233 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -4.441 -3.868 6.530 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -5.466 -4.773 7.133 0.00 0.00 +0.032 C ATOM 4 C LIG 1 -3.930 -2.784 7.242 0.00 0.00 +0.086 A ATOM 5 C LIG 1 -2.973 -1.954 6.657 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.041 -3.293 4.648 0.00 0.00 +0.017 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 9 H LIG 1 -1.229 -0.596 5.339 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 11 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.108 -0.446 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.399 2.072 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.694 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.501 0.805 2.094 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.488 -0.241 0.972 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 4 17 ATOM 17 N LIG 1 -4.369 -2.510 8.557 0.00 0.00 -0.128 N ATOM 18 H LIG 1 -5.019 -3.133 8.991 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -3.953 -1.756 9.061 0.00 0.00 +0.000 HD ENDBRANCH 4 17 TORSDOF 4 ENDMDL MODEL 2543 REMARK Name = DCSD002816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.741 1.737 -0.935 0.00 0.00 -0.475 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.637 4.634 -3.919 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.158 4.930 -2.642 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -1.193 3.958 -1.642 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.706 2.691 -1.918 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -2.185 2.395 -3.195 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -2.151 3.367 -4.195 0.00 0.00 +0.003 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.632 0.382 -1.351 0.00 0.00 +0.207 C BRANCH 8 9 ATOM 9 C LIG 1 -0.985 -0.424 -0.231 0.00 0.00 +0.066 C BRANCH 9 10 ATOM 10 C LIG 1 -0.807 -1.894 -0.590 0.00 0.00 +0.093 C BRANCH 10 11 ATOM 11 N LIG 1 -0.214 -2.652 0.478 0.00 0.00 -0.216 NA ATOM 12 H LIG 1 -0.810 -2.616 1.312 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.029 -4.056 0.105 0.00 0.00 +0.107 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 2544 REMARK Name = DCSD002817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.988 -0.054 1.911 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.128 -0.524 2.565 0.00 0.00 +0.104 A ATOM 3 N LIG 1 2.542 -0.415 3.865 0.00 0.00 -0.148 N ATOM 4 H LIG 1 2.069 0.054 4.628 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 3.719 -1.010 4.121 0.00 0.00 -0.146 NA ATOM 6 C LIG 1 4.070 -1.519 2.937 0.00 0.00 +0.124 A ATOM 7 C LIG 1 3.124 -1.253 1.924 0.00 0.00 +0.041 A ATOM 8 C LIG 1 2.994 -1.539 0.555 0.00 0.00 +0.015 A ATOM 9 C LIG 1 1.857 -1.077 -0.120 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 1.674 -1.417 -1.800 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.873 -0.347 0.548 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 2545 REMARK Name = DCSD002818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.152 0.540 -0.144 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -0.705 1.811 -0.677 0.00 0.00 +0.058 C ATOM 3 CL LIG 1 -1.911 2.983 -1.070 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.599 2.084 -0.866 0.00 0.00 +0.013 C ATOM 5 C LIG 1 1.710 1.118 -0.549 0.00 0.00 +0.022 C ATOM 6 C LIG 1 1.165 -0.168 -0.004 0.00 0.00 +0.105 C ATOM 7 N LIG 1 1.862 -1.209 0.367 0.00 0.00 -0.147 NA ATOM 8 N LIG 1 0.922 -2.224 0.828 0.00 0.00 -0.142 NA ATOM 9 C LIG 1 -0.290 -1.744 0.711 0.00 0.00 +0.134 C ATOM 10 I LIG 1 -1.939 -2.792 1.228 0.00 0.00 -0.019 I ATOM 11 C LIG 1 -0.261 -0.397 0.175 0.00 0.00 +0.045 C ENDROOT TORSDOF 0 ENDMDL MODEL 2546 REMARK Name = DCSD002819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.666 1.895 1.185 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -0.804 1.018 0.510 0.00 0.00 +0.068 A ATOM 3 N LIG 1 -1.195 0.437 -0.685 0.00 0.00 -0.207 N ATOM 4 H LIG 1 -2.111 0.656 -1.056 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.321 -0.420 -1.472 0.00 0.00 +0.229 C ATOM 6 O LIG 1 -1.003 -1.649 -1.761 0.00 0.00 -0.333 OA ATOM 7 C LIG 1 -0.246 -2.511 -2.614 0.00 0.00 +0.145 C ATOM 8 C LIG 1 1.057 -2.921 -1.935 0.00 0.00 +0.037 C ATOM 9 C LIG 1 1.872 -1.694 -1.529 0.00 0.00 +0.029 C ATOM 10 C LIG 1 0.994 -0.722 -0.787 0.00 0.00 +0.003 C ATOM 11 C LIG 1 1.353 -0.188 0.390 0.00 0.00 -0.003 C ATOM 12 C LIG 1 0.452 0.738 1.076 0.00 0.00 +0.015 A ATOM 13 C LIG 1 0.830 1.331 2.288 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -0.038 2.203 2.942 0.00 0.00 +0.035 A ATOM 15 BR LIG 1 0.476 3.000 4.576 0.00 0.00 -0.049 Br ATOM 16 C LIG 1 -1.285 2.485 2.391 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 2547 REMARK Name = DCSD002820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.082 A ATOM 8 N LIG 1 -0.031 1.117 3.496 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -1.056 1.693 4.165 0.00 0.00 +0.115 A ATOM 10 BR LIG 1 -0.632 3.111 5.356 0.00 0.00 -0.028 Br ATOM 11 C LIG 1 -2.381 1.312 4.031 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -2.674 0.272 3.155 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -1.647 -0.345 2.450 0.00 0.00 +0.019 A ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.959 -2.271 2.753 0.00 0.00 +0.341 C ATOM 15 O LIG 1 4.644 -3.217 2.343 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 4.130 -1.675 3.973 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 5.169 -2.197 4.808 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 2548 REMARK Name = DCSD002821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 0.678 2.043 0.00 0.00 +0.019 A ATOM 2 C LIG 1 0.747 0.999 3.121 0.00 0.00 +0.070 A ATOM 3 N LIG 1 0.345 1.434 4.379 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -0.623 1.566 4.646 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.448 1.661 5.210 0.00 0.00 +0.250 C ATOM 6 O LIG 1 1.438 2.047 6.368 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 2.704 1.334 4.395 0.00 0.00 +0.115 C ATOM 8 C LIG 1 2.136 0.921 3.074 0.00 0.00 +0.005 A ATOM 9 C LIG 1 2.780 0.511 1.923 0.00 0.00 +0.027 A ATOM 10 C LIG 1 1.993 0.180 0.815 0.00 0.00 +0.140 A ATOM 11 F LIG 1 2.582 -0.222 -0.320 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.589 0.262 0.875 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 2549 REMARK Name = DCSD002823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.120 0.581 3.721 0.00 0.00 -0.003 A ATOM 2 C LIG 1 6.159 -0.346 3.646 0.00 0.00 -0.022 A ATOM 3 C LIG 1 7.496 -0.016 4.218 0.00 0.00 +0.031 C ATOM 4 C LIG 1 5.949 -1.583 3.036 0.00 0.00 -0.003 A ATOM 5 C LIG 1 4.699 -1.892 2.500 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 7 C LIG 1 3.869 0.271 3.185 0.00 0.00 +0.014 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 9 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 10 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 12 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 14 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2550 REMARK Name = DCSD002824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.942 -0.931 0.003 0.00 0.00 +0.042 A ATOM 2 C LIG 1 2.874 -1.553 -0.802 0.00 0.00 +0.191 A ATOM 3 N LIG 1 2.688 -1.750 -2.124 0.00 0.00 -0.129 NA ATOM 4 N LIG 1 1.534 -1.321 -2.702 0.00 0.00 -0.135 NA ATOM 5 C LIG 1 0.604 -0.709 -1.938 0.00 0.00 +0.160 A ATOM 6 CL LIG 1 -0.810 -0.210 -2.766 0.00 0.00 -0.059 Cl ATOM 7 C LIG 1 0.767 -0.494 -0.585 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.074 -1.999 -0.201 0.00 0.00 -0.105 N ATOM 9 H LIG 1 4.780 -2.408 -0.775 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.230 -1.810 0.767 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 2551 REMARK Name = DCSD002825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.419 -0.029 1.104 0.00 0.00 -0.004 C ATOM 2 C LIG 1 0.841 -1.082 0.217 0.00 0.00 +0.014 C ATOM 3 C LIG 1 -0.561 -1.043 0.733 0.00 0.00 -0.006 C ATOM 4 C LIG 1 -0.791 0.425 0.590 0.00 0.00 +0.030 C ATOM 5 C LIG 1 -0.452 0.521 -0.915 0.00 0.00 +0.088 C ATOM 6 N LIG 1 -1.460 0.766 -1.928 0.00 0.00 -0.133 NA ATOM 7 C LIG 1 0.579 -0.461 -1.110 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.424 0.902 1.310 0.00 0.00 -0.003 C ENDROOT TORSDOF 0 ENDMDL MODEL 2552 REMARK Name = DCSD002826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.241 1.049 -0.281 0.00 0.00 +0.112 C ATOM 2 N LIG 1 1.260 0.249 -0.373 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 0.843 -1.059 0.007 0.00 0.00 -0.130 NA ATOM 4 C LIG 1 -0.418 -1.024 0.321 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -0.994 0.349 0.181 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -0.298 4.661 -0.902 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.036 4.678 -1.246 0.00 0.00 +0.035 A ATOM 8 S LIG 1 1.755 3.130 -1.105 0.00 0.00 -0.085 S ATOM 9 C LIG 1 0.281 2.433 -0.582 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -0.735 3.361 -0.517 0.00 0.00 +0.009 A ENDBRANCH 1 9 BRANCH 4 11 ATOM 11 N LIG 1 -1.206 -2.055 0.739 0.00 0.00 -0.105 N ATOM 12 H LIG 1 -0.801 -2.962 0.825 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.164 -1.871 0.945 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 2553 REMARK Name = DCSD002827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.589 1.049 1.794 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.319 1.353 3.136 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.827 0.772 3.665 0.00 0.00 +0.100 A ATOM 4 N LIG 1 -1.389 0.848 4.923 0.00 0.00 -0.211 N ATOM 5 H LIG 1 -1.012 1.384 5.700 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -2.504 0.112 4.967 0.00 0.00 +0.238 A ATOM 7 N LIG 1 -2.681 -0.444 3.764 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -3.785 -1.317 3.410 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -1.661 -0.062 2.917 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -1.407 -0.373 1.587 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -0.254 0.206 1.038 0.00 0.00 +0.002 A ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -3.308 -0.037 6.054 0.00 0.00 -0.088 N ATOM 13 H LIG 1 -4.126 -0.655 6.038 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -3.074 0.388 6.958 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 2554 REMARK Name = DCSD002828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.922 0.262 -0.538 0.00 0.00 +0.225 C ATOM 2 O LIG 1 -0.764 0.008 0.659 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 -0.515 1.448 -1.147 0.00 0.00 -0.277 N ATOM 4 C LIG 1 -0.558 1.718 -2.588 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -1.085 3.124 -2.870 0.00 0.00 +0.110 C ATOM 6 N LIG 1 -0.335 4.135 -2.121 0.00 0.00 -0.214 NA ATOM 7 H LIG 1 -0.727 5.056 -2.313 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.403 3.869 -0.683 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.145 2.484 -0.353 0.00 0.00 +0.112 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.596 -0.748 -1.419 0.00 0.00 +0.077 C ATOM 11 C LIG 1 -2.628 -1.538 -0.612 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -3.272 -2.642 -1.448 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -2.225 -3.560 -2.070 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -1.200 -2.774 -2.881 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -0.550 -1.671 -2.049 0.00 0.00 +0.009 C ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 2555 REMARK Name = DCSD002829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.940 -1.938 -0.287 0.00 0.00 +0.098 C ATOM 2 C LIG 1 1.268 -3.185 0.539 0.00 0.00 +0.041 C ATOM 3 C LIG 1 1.833 -2.837 1.918 0.00 0.00 +0.090 C ATOM 4 N LIG 1 0.949 -1.929 2.648 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 1.362 -1.716 3.556 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.733 -0.685 1.911 0.00 0.00 +0.090 C ATOM 7 C LIG 1 0.114 -0.949 0.538 0.00 0.00 +0.041 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 2.188 -0.633 -1.995 0.00 0.00 +0.242 C ATOM 9 O LIG 1 1.258 -0.468 -2.776 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 2.141 -1.313 -0.794 0.00 0.00 -0.207 N ATOM 11 H LIG 1 2.989 -1.377 -0.241 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 3.530 -0.067 -2.320 0.00 0.00 +0.096 C ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 2556 REMARK Name = DCSD002830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.117 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.108 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.852 5.362 -1.847 0.00 0.00 -0.126 N ATOM 12 H LIG 1 -5.850 5.282 -1.913 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -4.404 6.255 -1.939 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2557 REMARK Name = DCSD002831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.406 0.970 -4.601 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.023 0.307 -5.751 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.988 -0.709 -5.675 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.527 -1.059 -4.414 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.492 -2.076 -4.338 0.00 0.00 -0.005 A ATOM 6 C LIG 1 2.921 -2.739 -5.488 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.391 -2.394 -6.729 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.084 -0.382 -3.266 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.431 -1.387 -6.823 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.124 0.626 -3.361 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.103 -2.495 -3.036 0.00 0.00 +0.115 C BRANCH 11 12 ATOM 12 N LIG 1 4.072 -1.544 -2.561 0.00 0.00 -0.212 NA ATOM 13 H LIG 1 4.831 -1.441 -3.243 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 4.654 -1.960 -1.284 0.00 0.00 +0.108 C ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 2558 REMARK Name = DCSD002832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.990 -1.746 6.165 0.00 0.00 -0.000 A ATOM 2 C LIG 1 4.443 -2.340 4.987 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.245 -3.704 4.772 0.00 0.00 +0.034 A ATOM 4 C LIG 1 3.594 -4.474 5.736 0.00 0.00 +0.193 A ATOM 5 C LIG 1 3.140 -3.880 6.914 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.339 -2.517 7.128 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 3.392 -5.808 5.542 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 2.929 -6.191 6.303 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 4.737 -4.323 3.506 0.00 0.00 +0.118 C BRANCH 9 10 ATOM 10 N LIG 1 5.933 -5.100 3.706 0.00 0.00 -0.212 NA ATOM 11 H LIG 1 6.682 -4.505 4.074 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 6.394 -5.707 2.458 0.00 0.00 +0.108 C ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 2559 REMARK Name = DCSD002833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.781 -0.266 3.770 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.452 0.070 3.509 0.00 0.00 +0.040 A ATOM 3 C LIG 1 3.050 1.405 3.564 0.00 0.00 +0.172 A ATOM 4 O LIG 1 1.728 1.669 3.319 0.00 0.00 -0.468 OA ATOM 5 C LIG 1 1.363 2.988 3.737 0.00 0.00 +0.258 C ATOM 6 C LIG 1 2.399 3.988 3.262 0.00 0.00 +0.284 C ATOM 7 O LIG 1 3.658 3.737 3.885 0.00 0.00 -0.463 OA ATOM 8 C LIG 1 3.983 2.405 3.849 0.00 0.00 +0.173 A ATOM 9 C LIG 1 5.309 2.067 4.123 0.00 0.00 +0.040 A ATOM 10 C LIG 1 5.706 0.731 4.082 0.00 0.00 +0.003 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.038 5.375 3.679 0.00 0.00 +0.270 C ATOM 12 O LIG 1 2.375 5.777 4.795 0.00 0.00 -0.271 OA ATOM 13 N LIG 1 1.322 6.137 2.756 0.00 0.00 -0.274 N ATOM 14 C LIG 1 1.033 5.741 1.373 0.00 0.00 +0.112 C ATOM 15 C LIG 1 -0.412 6.063 0.999 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.735 7.465 1.271 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -1.711 7.638 1.033 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -0.518 7.780 2.684 0.00 0.00 +0.110 C ATOM 19 C LIG 1 0.926 7.504 3.093 0.00 0.00 +0.112 C ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2560 REMARK Name = DCSD002834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.319 -2.525 2.518 0.00 0.00 -0.000 A ATOM 2 C LIG 1 5.603 -1.264 3.042 0.00 0.00 -0.001 A ATOM 3 C LIG 1 5.157 -0.118 2.381 0.00 0.00 +0.012 A ATOM 4 C LIG 1 5.472 1.223 2.958 0.00 0.00 +0.034 C ATOM 5 C LIG 1 4.428 -0.235 1.198 0.00 0.00 +0.131 A ATOM 6 C LIG 1 4.144 -1.496 0.675 0.00 0.00 +0.012 A ATOM 7 C LIG 1 3.364 -1.642 -0.590 0.00 0.00 +0.034 C ATOM 8 C LIG 1 4.590 -2.641 1.335 0.00 0.00 -0.001 A ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 3.991 0.890 0.549 0.00 0.00 -0.474 OA BRANCH 9 10 ATOM 10 C LIG 1 2.707 1.382 0.914 0.00 0.00 +0.224 C BRANCH 10 11 ATOM 11 C LIG 1 2.388 2.625 0.088 0.00 0.00 +0.135 C ATOM 12 C LIG 1 3.436 3.711 0.298 0.00 0.00 +0.025 C BRANCH 11 13 ATOM 13 N LIG 1 1.091 3.147 0.472 0.00 0.00 -0.129 NA ATOM 14 H LIG 1 0.889 4.111 0.290 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.367 2.499 0.717 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2561 REMARK Name = DCSD002835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.869 0.271 3.185 0.00 0.00 +0.017 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 3 C LIG 1 4.700 -1.891 2.498 0.00 0.00 +0.017 A ATOM 4 C LIG 1 5.950 -1.580 3.033 0.00 0.00 +0.031 A ATOM 5 C LIG 1 6.160 -0.344 3.643 0.00 0.00 +0.140 A ATOM 6 F LIG 1 7.361 -0.045 4.156 0.00 0.00 -0.204 F ATOM 7 C LIG 1 5.120 0.582 3.719 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 9 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 10 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 12 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 14 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 2562 REMARK Name = DCSD002836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.277 -1.134 -0.895 0.00 0.00 +0.054 A ATOM 2 C LIG 1 3.983 -0.982 -0.274 0.00 0.00 +0.168 A ATOM 3 N LIG 1 3.319 0.090 -0.830 0.00 0.00 -0.237 N ATOM 4 N LIG 1 4.235 0.615 -1.826 0.00 0.00 -0.172 N ATOM 5 H LIG 1 3.994 1.417 -2.394 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 5.404 -0.123 -1.858 0.00 0.00 +0.082 A ATOM 7 C LIG 1 6.500 0.201 -2.786 0.00 0.00 +0.054 C ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.540 -1.780 0.688 0.00 0.00 -0.107 N ATOM 9 H LIG 1 2.586 -1.700 1.104 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.074 -2.607 1.037 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 C LIG 1 1.992 0.660 -0.554 0.00 0.00 +0.107 C ATOM 12 C LIG 1 2.099 2.094 -0.042 0.00 0.00 +0.026 C ATOM 13 C LIG 1 1.081 0.565 -1.775 0.00 0.00 +0.026 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2563 REMARK Name = DCSD002837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.142 4.446 -0.976 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.358 5.284 -1.181 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.123 4.450 -0.796 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 2564 REMARK Name = DCSD002838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.107 C ATOM 9 N LIG 1 4.740 -3.238 0.336 0.00 0.00 -0.148 NA ATOM 10 N LIG 1 5.768 -3.515 -0.612 0.00 0.00 -0.146 NA ATOM 11 C LIG 1 5.655 -2.671 -1.582 0.00 0.00 +0.127 C ATOM 12 C LIG 1 4.519 -1.722 -1.421 0.00 0.00 +0.083 C BRANCH 12 13 ATOM 13 C LIG 1 4.936 -0.294 -1.435 0.00 0.00 +0.237 C ATOM 14 O LIG 1 6.092 0.071 -1.625 0.00 0.00 -0.283 OA ENDBRANCH 12 13 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2565 REMARK Name = DCSD002839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.024 A ATOM 2 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.119 A ATOM 3 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.206 A ATOM 5 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.438 OA ATOM 6 C LIG 1 0.052 -4.631 -5.089 0.00 0.00 +0.095 C ATOM 7 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.057 A ATOM 9 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.092 A ATOM 10 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.020 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 -0.111 0.178 0.251 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -1.030 0.003 0.599 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.510 0.813 0.705 0.00 0.00 +0.000 HD ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2566 REMARK Name = DCSD002840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.539 -2.160 2.066 0.00 0.00 +0.019 A ATOM 2 C LIG 1 5.969 -0.983 2.678 0.00 0.00 +0.089 A ATOM 3 C LIG 1 5.097 0.099 2.802 0.00 0.00 +0.019 A ATOM 4 C LIG 1 3.794 0.002 2.313 0.00 0.00 +0.016 A ATOM 5 C LIG 1 3.363 -1.175 1.702 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.236 -2.256 1.578 0.00 0.00 +0.016 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 7.287 -0.886 3.173 0.00 0.00 -0.128 N ATOM 8 H LIG 1 7.568 -0.054 3.651 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 7.887 -1.685 3.122 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 2.072 -1.270 1.218 0.00 0.00 -0.309 N BRANCH 10 11 ATOM 11 C LIG 1 0.977 -0.516 1.875 0.00 0.00 +0.073 C ATOM 12 C LIG 1 0.376 0.456 0.870 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -0.061 -1.500 2.397 0.00 0.00 +0.021 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.720 -2.095 0.085 0.00 0.00 +0.091 C ATOM 15 C LIG 1 2.439 -1.657 -1.145 0.00 0.00 +0.023 C ENDBRANCH 10 14 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 2567 REMARK Name = DCSD002841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.112 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.331 0.903 1.022 0.00 0.00 +0.420 C ATOM 8 F LIG 1 3.571 0.373 0.820 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.529 2.031 1.766 0.00 0.00 -0.166 F ATOM 10 F LIG 1 1.918 1.349 -0.201 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 N LIG 1 2.814 -0.299 3.623 0.00 0.00 -0.127 N ATOM 12 H LIG 1 3.448 0.384 3.255 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.947 -0.684 4.538 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2568 REMARK Name = DCSD002842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.057 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.151 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.092 A ATOM 4 CL LIG 1 4.146 -2.381 2.918 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 7 CL LIG 1 -0.553 0.214 2.828 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.103 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.228 0.132 -0.197 0.00 0.00 -0.127 N ATOM 10 H LIG 1 -0.979 0.585 0.280 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.140 0.170 -1.191 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 2 12 ATOM 12 O LIG 1 3.963 -2.183 -0.076 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.071 -1.334 -0.365 0.00 0.00 +0.253 C ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 2569 REMARK Name = DCSD002843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 -1.273 -0.742 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.296 -2.467 -0.525 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.886 -0.189 0.117 0.00 0.00 +0.171 C ATOM 4 N LIG 1 -0.168 -0.849 1.207 0.00 0.00 -0.208 NA ATOM 5 H LIG 1 0.823 -0.938 0.993 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.378 -0.029 2.397 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -1.827 0.388 2.260 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -1.976 0.655 0.771 0.00 0.00 +0.030 C ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 O LIG 1 -2.140 -0.720 -1.778 0.00 0.00 -0.455 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.736 -1.652 -2.687 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -1.627 -2.500 -3.310 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -3.464 -0.847 -3.761 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.720 -2.526 -1.911 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 2570 REMARK Name = DCSD002844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.683 -2.052 -2.121 0.00 0.00 -0.003 A ATOM 2 C LIG 1 1.178 -3.293 -1.704 0.00 0.00 -0.026 A ATOM 3 C LIG 1 1.685 -4.550 -2.367 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.804 -5.769 -2.101 0.00 0.00 +0.005 C ATOM 5 C LIG 1 0.466 -5.869 -0.619 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -0.335 -4.648 -0.172 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.256 -3.342 -0.643 0.00 0.00 -0.025 A ATOM 8 C LIG 1 -0.169 -2.147 -0.044 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.333 -0.919 -0.474 0.00 0.00 +0.089 A ATOM 10 C LIG 1 1.260 -0.872 -1.510 0.00 0.00 +0.018 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 -0.099 0.275 0.141 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.730 0.224 0.915 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.304 1.144 -0.144 0.00 0.00 +0.000 HD ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2571 REMARK Name = DCSD002845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 3 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 5 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.000 C ATOM 6 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.139 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.038 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 1.485 -1.772 1.242 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 2.423 -2.702 1.778 0.00 0.00 +0.253 C ENDBRANCH 8 10 BRANCH 5 12 ATOM 12 C LIG 1 4.907 -2.091 -3.106 0.00 0.00 +0.049 C BRANCH 12 13 ATOM 13 C LIG 1 6.178 -2.119 -3.951 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 N LIG 1 6.401 -3.403 -4.557 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 5.612 -3.930 -4.900 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 7.338 -3.669 -4.816 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 2572 REMARK Name = DCSD002846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.269 -6.005 2.571 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -7.483 -6.595 3.295 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C UNK A 1 -7.510 -6.236 4.778 0.00 0.00 +0.090 C BRANCH 3 4 ATOM 4 N UNK A 1 -8.637 -6.807 5.464 0.00 0.00 -0.208 NA ATOM 5 H UNK A 1 -8.454 -7.792 5.687 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -8.927 -6.098 6.711 0.00 0.00 +0.115 C BRANCH 6 7 ATOM 7 C UNK A 1 -7.655 -6.338 7.582 0.00 0.00 -0.001 A ATOM 8 C UNK A 1 -7.589 -7.441 8.434 0.00 0.00 -0.003 A ATOM 9 C UNK A 1 -6.452 -7.654 9.213 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 -5.381 -6.764 9.141 0.00 0.00 -0.022 A ATOM 11 C UNK A 1 -4.165 -6.992 9.975 0.00 0.00 +0.031 C ATOM 12 C UNK A 1 -5.446 -5.661 8.289 0.00 0.00 -0.004 A ATOM 13 C UNK A 1 -6.583 -5.448 7.510 0.00 0.00 -0.003 A ENDBRANCH 6 7 BRANCH 6 17 ATOM 14 C UNK A 1 -9.718 -1.901 5.882 0.00 0.00 +0.000 A ATOM 15 C UNK A 1 -10.000 -2.868 4.917 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -9.746 -4.213 5.183 0.00 0.00 -0.002 A ATOM 17 C UNK A 1 -9.211 -4.592 6.414 0.00 0.00 -0.001 A ATOM 18 C UNK A 1 -8.929 -3.625 7.379 0.00 0.00 -0.002 A ATOM 19 C UNK A 1 -9.183 -2.280 7.113 0.00 0.00 -0.000 A ENDBRANCH 6 17 BRANCH 6 20 ATOM 20 C UNK A 1 -10.239 -6.655 7.348 0.00 0.00 -0.001 A ATOM 21 C UNK A 1 -10.922 -7.703 6.732 0.00 0.00 -0.002 A ATOM 22 C UNK A 1 -12.095 -8.202 7.300 0.00 0.00 -0.000 A ATOM 23 C UNK A 1 -12.583 -7.652 8.486 0.00 0.00 +0.000 A ATOM 24 C UNK A 1 -11.899 -6.604 9.102 0.00 0.00 -0.000 A ATOM 25 C UNK A 1 -10.727 -6.106 8.534 0.00 0.00 -0.002 A ENDBRANCH 6 20 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C UNK A 1 -6.241 -6.434 1.098 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C UNK A 1 -5.071 -5.814 0.325 0.00 0.00 +0.201 C BRANCH 27 28 ATOM 28 N UNK A 1 -5.174 -4.373 0.299 0.00 0.00 -0.159 N ATOM 29 H UNK A 1 -4.710 -3.847 1.033 0.00 0.00 +0.000 HD ATOM 30 C UNK A 0 -5.866 -3.673 -0.666 0.00 0.00 +0.422 C ATOM 31 O UNK A 0 -6.473 -4.165 -1.611 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 0 -5.783 -2.323 -0.425 0.00 0.00 -0.433 OA BRANCH 32 33 ATOM 33 C UNK A 0 -6.452 -1.477 -1.343 0.00 0.00 +0.219 C BRANCH 33 34 ATOM 34 C UNK A 0 -6.247 -0.030 -0.910 0.00 0.00 +0.088 C ATOM 35 C UNK A 0 -6.675 0.219 0.529 0.00 0.00 -0.015 A ATOM 36 C UNK A 0 -5.589 0.709 1.288 0.00 0.00 -0.004 A ATOM 37 C UNK A 0 -4.425 0.799 0.434 0.00 0.00 -0.004 A ATOM 38 C UNK A 0 -3.133 1.217 0.711 0.00 0.00 -0.000 A ATOM 39 C UNK A 0 -2.194 1.202 -0.325 0.00 0.00 +0.000 A ATOM 40 C UNK A 0 -2.551 0.776 -1.615 0.00 0.00 -0.000 A ATOM 41 C UNK A 0 -3.852 0.354 -1.895 0.00 0.00 -0.004 A ATOM 42 C UNK A 0 -5.748 1.015 2.630 0.00 0.00 -0.000 A ATOM 43 C UNK A 0 -7.007 0.831 3.208 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -8.086 0.348 2.448 0.00 0.00 -0.000 A ATOM 45 C UNK A 0 -7.926 0.039 1.096 0.00 0.00 -0.004 A ATOM 46 C UNK A 0 -4.777 0.365 -0.864 0.00 0.00 -0.015 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 47 ATOM 47 C UNK A 1 -3.694 -6.235 0.871 0.00 0.00 +0.384 C ATOM 48 O UNK A 1 -2.756 -5.401 0.736 0.00 0.00 -0.244 OA ATOM 49 O UNK A 1 -3.669 -7.389 1.390 0.00 0.00 -0.244 OA ENDBRANCH 27 47 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14 ENDMDL MODEL 2573 REMARK Name = DCSD002847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 -5.662 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 7 OXT LIG 1 -5.785 -6.772 -1.732 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -5.960 -7.993 0.190 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.889 -5.337 1.528 0.00 0.00 +0.060 C BRANCH 9 15 ATOM 10 C LIG 1 -2.347 -1.779 5.700 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.171 -1.391 4.643 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.844 -2.352 3.870 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.679 -3.724 4.174 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -4.353 -4.684 3.401 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -5.176 -4.297 2.344 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -5.338 -2.947 2.045 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -2.846 -4.096 5.242 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.677 -1.980 2.802 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.185 -3.128 5.999 0.00 0.00 +0.000 A ENDBRANCH 9 15 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2574 REMARK Name = DCSD002848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.497 -6.479 -0.990 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -5.039 -5.819 0.318 0.00 0.00 +0.201 C BRANCH 2 5 ATOM 3 C UNK A 0 -3.443 -4.000 -0.269 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -2.469 -4.718 -0.470 0.00 0.00 -0.225 OA ATOM 5 N UNK A 1 -4.698 -4.431 0.107 0.00 0.00 -0.159 N ATOM 6 H UNK A 1 -5.423 -3.734 0.243 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O UNK A 0 -3.426 -2.632 -0.390 0.00 0.00 -0.433 OA BRANCH 7 8 ATOM 8 C UNK A 0 -2.194 -2.048 -0.773 0.00 0.00 +0.219 C BRANCH 8 13 ATOM 9 C UNK A 0 -3.979 1.354 2.630 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -4.633 1.393 1.395 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -4.043 0.751 0.318 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -2.813 0.072 0.471 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -2.375 -0.538 -0.853 0.00 0.00 +0.088 C ATOM 14 C UNK A 0 -3.521 -0.132 -1.770 0.00 0.00 -0.015 A ATOM 15 C UNK A 0 -3.678 -0.402 -3.119 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.818 0.088 -3.760 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -5.773 0.838 -3.054 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -5.608 1.113 -1.693 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.159 0.036 1.692 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.477 0.626 -1.057 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -2.754 0.683 2.777 0.00 0.00 -0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 BRANCH 2 22 ATOM 22 C UNK A 1 -6.072 -5.939 1.453 0.00 0.00 +0.384 C ATOM 23 O UNK A 1 -5.652 -6.552 2.478 0.00 0.00 -0.244 OA ATOM 24 O UNK A 1 -7.202 -5.417 1.244 0.00 0.00 -0.244 OA ENDBRANCH 2 22 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C UNK A 1 -5.819 -7.970 -0.812 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 C UNK A 1 -6.328 -8.614 -2.098 0.00 0.00 +0.220 C BRANCH 26 27 ATOM 27 N UNK A 1 -7.518 -7.979 -2.595 0.00 0.00 -0.088 N ATOM 28 H UNK A 1 -7.509 -7.513 -3.513 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C UNK A 1 -8.739 -7.960 -1.883 0.00 0.00 +0.520 C ATOM 30 N UNK A 1 -9.852 -7.323 -2.434 0.00 0.00 +0.134 N ATOM 31 H UNK A 1 -10.746 -7.288 -1.952 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 -9.798 -6.872 -3.344 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 N UNK A 1 -8.884 -8.563 -0.627 0.00 0.00 +0.071 N ATOM 34 H UNK A 1 -8.084 -9.034 -0.209 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 S UNK A 1 -10.331 -8.553 0.283 0.00 0.00 +0.156 S ATOM 36 O UNK A 1 -10.060 -9.367 1.451 0.00 0.00 -0.132 OA ATOM 37 O UNK A 1 -10.707 -7.158 0.396 0.00 0.00 -0.132 OA BRANCH 35 38 ATOM 38 C UNK A 1 -11.585 -9.341 -0.664 0.00 0.00 +0.136 A ATOM 39 C UNK A 1 -11.251 -10.348 -1.569 0.00 0.00 -0.003 A ATOM 40 C UNK A 1 -9.825 -10.768 -1.744 0.00 0.00 +0.032 C ATOM 41 C UNK A 1 -12.248 -10.973 -2.318 0.00 0.00 +0.009 A ATOM 42 C UNK A 1 -11.899 -12.054 -3.290 0.00 0.00 +0.034 C ATOM 43 C UNK A 1 -13.580 -10.589 -2.162 0.00 0.00 +0.134 A ATOM 44 C UNK A 1 -13.915 -9.582 -1.257 0.00 0.00 +0.034 A ATOM 45 C UNK A 1 -12.917 -8.957 -0.508 0.00 0.00 +0.001 A ATOM 46 C UNK A 1 -13.314 -7.883 0.451 0.00 0.00 +0.033 C BRANCH 43 47 ATOM 47 O UNK A 1 -14.568 -11.188 -2.885 0.00 0.00 -0.472 OA ATOM 48 C UNK A 1 -15.181 -12.341 -2.313 0.00 0.00 +0.253 C ENDBRANCH 43 47 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14 ENDMDL MODEL 2575 REMARK Name = DCSD002858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.166 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.151 C BRANCH 20 21 ATOM 21 C LIG 1 -3.507 -6.350 -3.693 0.00 0.00 +0.166 C BRANCH 21 22 ATOM 22 O LIG 1 -3.715 -4.950 -3.832 0.00 0.00 -0.341 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.313 -4.488 -5.114 0.00 0.00 +0.257 C BRANCH 23 24 ATOM 24 C LIG 1 -3.574 -2.991 -5.159 0.00 0.00 +0.394 C ATOM 25 O LIG 1 -4.358 -2.611 -6.073 0.00 0.00 -0.243 OA ATOM 26 O LIG 1 -2.969 -2.315 -4.279 0.00 0.00 -0.243 OA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 8 ENDMDL MODEL 2576 REMARK Name = DCSD002859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -4.064 -10.201 0.560 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C LIG 1 -4.463 -10.250 2.040 0.00 0.00 +0.014 C BRANCH 22 23 ATOM 23 C LIG 1 -4.292 -11.643 2.639 0.00 0.00 +0.114 C BRANCH 23 24 ATOM 24 C LIG 1 -2.865 -12.199 2.679 0.00 0.00 +0.365 C ATOM 25 O LIG 1 -1.938 -11.354 2.821 0.00 0.00 -0.246 OA ATOM 26 O LIG 1 -2.794 -13.458 2.578 0.00 0.00 -0.246 OA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 8 ENDMDL MODEL 2577 REMARK Name = DCSD002860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.441 -2.107 -3.243 0.00 0.00 +0.084 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.875 -2.212 -1.185 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.536 -2.740 -2.430 0.00 0.00 -0.011 A ATOM 4 C LIG 1 4.214 -3.856 -2.922 0.00 0.00 -0.000 A ATOM 5 C LIG 1 5.230 -4.443 -2.169 0.00 0.00 +0.037 A ATOM 6 C LIG 1 5.569 -3.915 -0.923 0.00 0.00 +0.139 A ATOM 7 C LIG 1 4.891 -2.799 -0.431 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 O LIG 1 6.561 -4.487 -0.188 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 7.213 -5.625 -0.750 0.00 0.00 +0.253 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 S LIG 1 0.801 -2.528 -2.621 0.00 0.00 -0.137 S BRANCH 10 11 ATOM 11 C LIG 1 -0.177 -1.579 -3.863 0.00 0.00 +0.050 C ATOM 12 C LIG 1 0.200 -0.099 -3.718 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -1.662 -1.782 -3.539 0.00 0.00 +0.011 C BRANCH 11 14 ATOM 14 C LIG 1 0.193 -2.135 -5.250 0.00 0.00 +0.124 C BRANCH 14 15 ATOM 15 C LIG 1 -0.855 -1.879 -6.340 0.00 0.00 +0.366 C ATOM 16 O LIG 1 -1.397 -2.916 -6.817 0.00 0.00 -0.246 OA ATOM 17 O LIG 1 -1.064 -0.663 -6.609 0.00 0.00 -0.246 OA ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 2578 REMARK Name = DCSD002878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.520 -10.483 3.370 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.124 -9.404 4.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.188 -8.130 3.627 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.640 -7.931 2.303 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.625 -6.450 1.954 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.092 -5.838 3.242 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -0.137 -4.502 3.528 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.623 -4.174 4.795 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.868 -5.173 5.752 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.630 -6.520 5.460 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.039 -8.997 1.512 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.148 -6.846 4.203 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.974 -10.281 2.057 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.662 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.785 -6.772 -1.732 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.960 -7.993 0.190 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.889 -5.337 1.528 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.431 -4.007 2.056 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -5.987 -2.829 1.558 0.00 0.00 -0.001 A ATOM 27 C LIG 1 -5.562 -1.595 2.049 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -4.582 -1.539 3.039 0.00 0.00 +0.139 A ATOM 29 C LIG 1 -4.025 -2.717 3.538 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -4.450 -3.951 3.047 0.00 0.00 -0.001 A BRANCH 28 31 ATOM 31 O LIG 1 -4.168 -0.335 3.520 0.00 0.00 -0.471 OA ATOM 32 C LIG 1 -3.163 -0.350 4.533 0.00 0.00 +0.253 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2579 REMARK Name = DCSD002879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.157 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.193 C ATOM 6 C LIG 1 -5.044 -5.887 -1.194 0.00 0.00 +0.038 C BRANCH 5 11 ATOM 7 C LIG 1 -5.321 -3.143 4.783 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -5.505 -2.204 3.768 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -5.495 -2.595 2.419 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -5.294 -3.959 2.096 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -5.284 -4.350 0.747 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -5.468 -3.411 -0.268 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -5.666 -2.071 0.050 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.110 -4.890 3.131 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -5.679 -1.664 1.384 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.124 -4.483 4.465 0.00 0.00 +0.000 A ENDBRANCH 5 11 BRANCH 5 17 ATOM 17 C LIG 1 -6.223 -6.648 0.960 0.00 0.00 +0.386 C ATOM 18 O LIG 1 -7.060 -6.009 1.658 0.00 0.00 -0.243 OA ATOM 19 O LIG 1 -6.191 -7.887 0.697 0.00 0.00 -0.243 OA ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.425 -5.737 2.052 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -0.358 -4.681 2.820 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -0.693 -5.156 4.108 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -0.181 -6.502 4.257 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -0.254 -7.380 5.325 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.342 -8.638 5.192 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.999 -9.002 4.005 0.00 0.00 -0.000 A ATOM 29 C LIG 1 1.072 -8.117 2.928 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.403 -4.359 4.991 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -1.774 -3.076 4.576 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.434 -2.606 3.296 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -0.719 -3.409 2.406 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.476 -6.874 3.062 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 6 ENDMDL MODEL 2580 REMARK Name = DCSD002886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 5 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.230 C BRANCH 6 7 ATOM 7 C UNK A 1 -6.155 -5.877 1.418 0.00 0.00 +0.387 C ATOM 8 O UNK A 1 -7.352 -5.897 1.020 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -5.709 -5.888 2.603 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C UNK A 1 -5.442 -6.441 -1.015 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 O UNK A 1 -5.717 -7.830 -0.875 0.00 0.00 -0.356 OA BRANCH 11 12 ATOM 12 C UNK A 1 -6.062 -8.420 -2.120 0.00 0.00 +0.093 C ATOM 13 C UNK A 1 -7.317 -7.731 -2.654 0.00 0.00 +0.030 C ATOM 14 C UNK A 1 -6.329 -9.903 -1.869 0.00 0.00 +0.030 C ATOM 15 C UNK A 1 -4.891 -8.241 -3.085 0.00 0.00 +0.030 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 2581 REMARK Name = DCSD002887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.831 -3.773 -4.796 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -6.854 -2.830 -4.665 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.024 -2.211 -3.437 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -6.180 -2.527 -2.349 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -6.576 -1.724 -1.118 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -7.741 -0.902 -1.653 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -8.520 0.024 -0.978 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -9.551 0.651 -1.679 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.791 0.348 -3.030 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -9.005 -0.591 -3.705 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.168 -3.466 -2.473 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.982 -1.214 -3.010 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.997 -4.089 -3.710 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -5.040 0.051 -1.622 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.018 0.907 -1.304 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -3.455 0.923 -0.212 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.700 1.749 -2.360 0.00 0.00 -0.237 N ATOM 19 C LIG 1 -2.547 2.638 -2.352 0.00 0.00 +0.182 C ATOM 20 C LIG 1 -2.330 2.995 -3.818 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -3.731 2.899 -4.420 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -4.360 1.741 -3.661 0.00 0.00 +0.097 C BRANCH 19 23 ATOM 23 C LIG 1 -2.920 3.837 -1.535 0.00 0.00 +0.383 C ATOM 24 O LIG 1 -2.205 4.023 -0.510 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.897 4.505 -1.973 0.00 0.00 -0.244 OA ENDBRANCH 19 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2582 REMARK Name = DCSD002888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.699 -4.843 -0.622 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 4.253 -4.301 -2.490 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 3.394 -4.116 -3.347 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 4.019 -4.648 -1.176 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 4.819 -4.772 -0.564 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 5.602 -4.188 -2.719 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 5.991 -3.835 -4.035 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C UNK A 0 9.253 -0.018 -2.972 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 9.416 -0.562 -4.249 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 8.815 -1.779 -4.527 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 8.054 -2.447 -3.542 0.00 0.00 -0.015 A ATOM 12 C UNK A 0 7.512 -3.760 -4.089 0.00 0.00 +0.088 C ATOM 13 C UNK A 0 8.048 -3.740 -5.514 0.00 0.00 -0.015 A ATOM 14 C UNK A 0 7.881 -4.691 -6.508 0.00 0.00 -0.004 A ATOM 15 C UNK A 0 8.482 -4.461 -7.746 0.00 0.00 -0.000 A ATOM 16 C UNK A 0 9.237 -3.298 -7.974 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 9.407 -2.344 -6.967 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 7.895 -1.914 -2.273 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 8.811 -2.572 -5.737 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 8.500 -0.688 -1.993 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C UNK A 1 2.523 -6.309 -0.184 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 1.655 -6.982 -0.807 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 3.278 -6.664 0.767 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 2.424 -3.841 0.506 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 2.072 -2.443 -0.019 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 1.744 -1.486 1.131 0.00 0.00 +0.023 C BRANCH 26 27 ATOM 27 C UNK A 1 1.447 -0.070 0.648 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 N UNK A 1 2.545 0.506 -0.079 0.00 0.00 -0.242 N ATOM 29 H UNK A 1 3.495 0.153 0.066 0.00 0.00 +0.000 HD BRANCH 28 30 ATOM 30 C UNK A 1 2.392 1.501 -0.953 0.00 0.00 +0.049 C ATOM 31 C UNK A 1 1.264 2.448 -0.688 0.00 0.00 +0.049 C ATOM 32 C UNK A 1 3.217 1.623 -2.002 0.00 0.00 +0.080 C ATOM 33 C UNK A 1 3.010 2.747 -2.959 0.00 0.00 +0.177 C ATOM 34 O UNK A 1 2.118 3.579 -2.803 0.00 0.00 -0.291 OA ATOM 35 C UNK A 1 3.984 2.869 -4.112 0.00 0.00 +0.070 C ATOM 36 C UNK A 1 4.592 1.528 -4.559 0.00 0.00 +0.015 C ATOM 37 C UNK A 1 3.523 0.632 -5.215 0.00 0.00 +0.001 C ATOM 38 C UNK A 1 5.683 1.811 -5.611 0.00 0.00 +0.001 C ATOM 39 C UNK A 1 5.242 0.817 -3.360 0.00 0.00 +0.070 C ATOM 40 C UNK A 1 4.313 0.627 -2.180 0.00 0.00 +0.177 C ATOM 41 O UNK A 1 4.498 -0.288 -1.378 0.00 0.00 -0.291 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2583 REMARK Name = DCSD002890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.028 -2.271 -3.254 0.00 0.00 +0.241 A ATOM 2 N LIG 1 -4.303 -2.233 -2.834 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 -5.196 -2.317 -3.833 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 -6.846 -2.278 -3.392 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -4.924 -2.429 -5.143 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 -3.609 -2.454 -5.414 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.606 -2.380 -4.524 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.062 -2.190 -2.290 0.00 0.00 -0.199 N ATOM 9 H LIG 1 -2.303 -2.109 -1.324 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -0.619 -2.220 -2.607 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 0.154 -2.123 -1.333 0.00 0.00 -0.003 C ATOM 12 C LIG 1 1.033 -1.151 -1.066 0.00 0.00 -0.003 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 13 ATOM 13 N LIG 1 -3.244 -2.571 -6.772 0.00 0.00 -0.199 N ATOM 14 H LIG 1 -3.990 -2.626 -7.439 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.883 -2.611 -7.209 0.00 0.00 +0.141 C BRANCH 15 16 ATOM 16 C LIG 1 -1.861 -2.727 -8.698 0.00 0.00 -0.003 C ATOM 17 C LIG 1 -1.281 -3.736 -9.358 0.00 0.00 -0.003 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 6 ENDMDL MODEL 2584 REMARK Name = DCSD002891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 10.652 -0.015 -3.827 0.00 0.00 +0.241 A ATOM 2 N LIG 1 10.545 0.695 -2.692 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 9.281 0.810 -2.253 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 9.048 1.697 -0.812 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 8.183 0.298 -2.832 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 8.443 -0.386 -3.957 0.00 0.00 +0.241 A ATOM 7 N LIG 1 9.648 -0.584 -4.514 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 11.932 -0.177 -4.343 0.00 0.00 -0.204 N ATOM 9 H LIG 1 12.704 0.247 -3.833 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 12.227 -0.906 -5.546 0.00 0.00 +0.115 C BRANCH 10 11 ATOM 11 C LIG 1 13.686 -0.875 -5.850 0.00 0.00 +0.022 C ATOM 12 C LIG 1 14.137 -0.947 -7.280 0.00 0.00 +0.002 C ATOM 13 C LIG 1 14.271 0.337 -6.515 0.00 0.00 +0.002 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 14 ATOM 14 N LIG 1 7.336 -0.955 -4.623 0.00 0.00 -0.204 N ATOM 15 H LIG 1 6.434 -0.808 -4.211 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 7.461 -1.709 -5.831 0.00 0.00 +0.115 C BRANCH 16 17 ATOM 17 C LIG 1 6.135 -2.211 -6.291 0.00 0.00 +0.022 C ATOM 18 C LIG 1 5.890 -2.395 -7.761 0.00 0.00 +0.002 C ATOM 19 C LIG 1 5.210 -1.281 -7.020 0.00 0.00 +0.002 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 6 ENDMDL MODEL 2585 REMARK Name = DCSD002892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -4.710 -0.016 0.00 0.00 +0.225 A ATOM 2 N LIG 1 1.124 -4.878 0.595 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 1.257 -6.080 1.179 0.00 0.00 +0.242 A ATOM 4 N LIG 1 0.347 -7.067 1.195 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 -0.786 -6.758 0.546 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -1.061 -5.603 -0.082 0.00 0.00 -0.179 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -0.274 -3.479 -0.646 0.00 0.00 -0.278 N ATOM 8 C LIG 1 -1.155 -3.464 -1.820 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -1.788 -2.083 -1.997 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -0.759 -0.955 -1.998 0.00 0.00 +0.107 C ATOM 11 C LIG 1 0.182 -1.061 -0.799 0.00 0.00 +0.033 C ATOM 12 C LIG 1 0.777 -2.458 -0.613 0.00 0.00 +0.094 C BRANCH 10 13 ATOM 13 C LIG 1 0.001 -0.935 -3.291 0.00 0.00 +0.364 C ATOM 14 O LIG 1 1.167 -0.455 -3.214 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -0.619 -1.399 -4.288 0.00 0.00 -0.246 OA ENDBRANCH 10 13 ENDBRANCH 1 7 BRANCH 3 16 ATOM 16 N LIG 1 2.478 -6.331 1.842 0.00 0.00 -0.199 N ATOM 17 H LIG 1 2.581 -7.228 2.277 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 3.537 -5.373 1.906 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 4.676 -5.967 2.669 0.00 0.00 -0.003 C ATOM 20 C LIG 1 5.182 -5.436 3.787 0.00 0.00 -0.003 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 3 16 BRANCH 5 21 ATOM 21 N LIG 1 -1.791 -7.749 0.518 0.00 0.00 -0.199 N ATOM 22 H LIG 1 -1.590 -8.611 0.987 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.048 -7.561 -0.137 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 C LIG 1 -3.869 -8.797 0.037 0.00 0.00 -0.003 C ATOM 25 C LIG 1 -4.338 -9.530 -0.978 0.00 0.00 -0.003 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 21 TORSDOF 8 ENDMDL MODEL 2586 REMARK Name = DCSD002893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.814 0.866 -3.712 0.00 0.00 +0.241 A ATOM 2 N LIG 1 0.544 0.836 -3.277 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 -0.354 0.695 -4.266 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 -1.999 0.645 -3.806 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.091 0.590 -5.578 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 1.220 0.636 -5.864 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.227 0.772 -4.987 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 2.801 1.009 -2.745 0.00 0.00 -0.204 N ATOM 9 H LIG 1 2.504 1.080 -1.775 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 4.208 1.060 -3.035 0.00 0.00 +0.115 C BRANCH 10 11 ATOM 11 C LIG 1 5.055 1.200 -1.776 0.00 0.00 +0.023 C ATOM 12 C LIG 1 6.545 1.277 -2.075 0.00 0.00 +0.002 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 13 ATOM 13 N LIG 1 1.575 0.532 -7.226 0.00 0.00 -0.204 N ATOM 14 H LIG 1 0.826 0.431 -7.884 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 2.931 0.565 -7.679 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 3.040 0.454 -9.195 0.00 0.00 +0.023 C ATOM 17 C LIG 1 4.481 0.467 -9.684 0.00 0.00 +0.002 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 6 ENDMDL MODEL 2587 REMARK Name = DCSD002894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 -0.438 -2.170 0.00 0.00 +0.102 C ATOM 2 C LIG 1 -1.868 -0.930 -1.743 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -2.891 0.205 -1.675 0.00 0.00 +0.089 C ATOM 4 N LIG 1 -2.953 0.948 -2.934 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 -3.643 1.694 -2.850 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.654 1.528 -3.273 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -0.577 0.451 -3.411 0.00 0.00 +0.030 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.198 0.286 -1.043 0.00 0.00 +0.317 C ATOM 9 O LIG 1 -0.311 0.483 0.052 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 1.444 0.675 -1.438 0.00 0.00 -0.444 OA ATOM 11 C LIG 1 2.208 1.380 -0.455 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 2588 REMARK Name = DCSD002895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.889 3.073 3.615 0.00 0.00 +0.062 A ATOM 2 S LIG 1 2.387 2.479 2.087 0.00 0.00 -0.068 S ATOM 3 C LIG 1 1.191 1.534 2.876 0.00 0.00 +0.121 A ATOM 4 N LIG 1 1.140 1.628 4.186 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 2.115 2.511 4.608 0.00 0.00 +0.163 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.277 2.796 6.006 0.00 0.00 +0.360 C ATOM 7 O LIG 1 3.126 3.576 6.487 0.00 0.00 -0.243 OA BRANCH 6 8 ATOM 8 O LIG 1 1.379 2.107 6.787 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.440 2.309 8.203 0.00 0.00 +0.209 C ATOM 10 C LIG 1 0.375 1.464 8.868 0.00 0.00 +0.051 C ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 3 11 ATOM 11 C LIG 1 0.278 0.660 2.045 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 O LIG 1 -1.063 1.120 2.201 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 -1.618 0.540 1.658 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 0.360 -0.814 2.439 0.00 0.00 +0.222 C BRANCH 14 15 ATOM 15 O LIG 1 1.681 -1.296 2.234 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 1.683 -2.231 2.497 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 11 TORSDOF 7 ENDMDL MODEL 2589 REMARK Name = DCSD002896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.339 2.756 1.327 0.00 0.00 +0.225 A ATOM 2 N LIG 1 -4.532 2.208 0.403 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -3.528 1.490 0.931 0.00 0.00 +0.225 A ATOM 4 N LIG 1 -3.286 1.291 2.237 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 -4.173 1.898 3.042 0.00 0.00 +0.225 A ATOM 6 N LIG 1 -5.221 2.644 2.660 0.00 0.00 -0.181 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.644 0.886 0.028 0.00 0.00 -0.278 N ATOM 8 C LIG 1 -1.530 0.081 0.540 0.00 0.00 +0.099 C ATOM 9 C LIG 1 -1.061 -0.921 -0.515 0.00 0.00 +0.078 C ATOM 10 C LIG 1 -0.754 -0.247 -1.853 0.00 0.00 +0.191 C ATOM 11 O LIG 1 -0.458 -1.251 -2.838 0.00 0.00 -0.332 OA ATOM 12 C LIG 1 0.950 -1.150 -3.047 0.00 0.00 +0.177 C ATOM 13 C LIG 1 1.233 0.305 -2.797 0.00 0.00 +0.177 C ATOM 14 O LIG 1 0.382 0.621 -1.698 0.00 0.00 -0.332 OA ATOM 15 C LIG 1 -1.968 0.558 -2.318 0.00 0.00 +0.078 C ATOM 16 C LIG 1 -2.429 1.560 -1.260 0.00 0.00 +0.099 C ENDBRANCH 3 7 BRANCH 1 17 ATOM 17 N LIG 1 -6.416 3.527 0.850 0.00 0.00 -0.278 N ATOM 18 C LIG 1 -6.716 3.770 -0.566 0.00 0.00 +0.094 C ATOM 19 C LIG 1 -7.754 4.887 -0.554 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -8.511 4.626 0.733 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -7.405 4.208 1.695 0.00 0.00 +0.094 C ENDBRANCH 1 17 BRANCH 5 22 ATOM 22 N LIG 1 -3.984 1.732 4.427 0.00 0.00 -0.278 N ATOM 23 C LIG 1 -2.902 0.956 5.044 0.00 0.00 +0.094 C ATOM 24 C LIG 1 -3.308 0.824 6.508 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -4.060 2.114 6.764 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -4.841 2.311 5.470 0.00 0.00 +0.094 C ENDBRANCH 5 22 TORSDOF 3 ENDMDL MODEL 2590 REMARK Name = DCSD002897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.365 -1.386 2.361 0.00 0.00 -0.155 NA ATOM 2 C LIG 1 -1.316 -0.469 1.656 0.00 0.00 +0.102 C ATOM 3 C LIG 1 -0.991 -0.436 0.168 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -0.968 -1.847 -0.364 0.00 0.00 +0.078 C ATOM 5 N LIG 1 -1.613 -2.198 -1.427 0.00 0.00 -0.091 NA ATOM 6 C LIG 1 -0.118 -2.842 0.382 0.00 0.00 +0.064 C ATOM 7 C LIG 1 -0.474 -2.794 1.862 0.00 0.00 +0.102 C ENDROOT BRANCH 1 8 ATOM 8 S LIG 1 -0.322 -1.219 4.067 0.00 0.00 +0.063 S ATOM 9 O LIG 1 0.724 -2.068 4.594 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -0.386 0.186 4.404 0.00 0.00 -0.153 OA BRANCH 8 15 ATOM 11 C LIG 1 -3.186 -3.889 5.071 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -4.331 -3.096 5.143 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -4.248 -1.727 4.886 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.020 -1.153 4.556 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.875 -1.946 4.484 0.00 0.00 +0.122 A ATOM 16 C LIG 1 -1.958 -3.315 4.742 0.00 0.00 +0.023 A BRANCH 12 17 ATOM 17 O LIG 1 -5.529 -3.656 5.464 0.00 0.00 -0.405 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.041 -4.681 4.620 0.00 0.00 +0.575 C ATOM 19 F LIG 1 -5.672 -5.903 5.060 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -7.393 -4.624 4.637 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -5.634 -4.509 3.345 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 15 ENDBRANCH 1 8 BRANCH 5 22 ATOM 22 O LIG 1 -2.311 -1.084 -1.906 0.00 0.00 -0.368 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.017 -1.477 -3.074 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 C LIG 1 -3.797 -0.312 -3.645 0.00 0.00 +0.289 C ATOM 25 O LIG 1 -3.784 0.807 -3.140 0.00 0.00 -0.269 OA ATOM 26 N LIG 1 -4.505 -0.677 -4.779 0.00 0.00 -0.197 N ATOM 27 H LIG 1 -4.438 -1.637 -5.104 0.00 0.00 +0.000 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.334 0.244 -5.522 0.00 0.00 +0.142 C BRANCH 28 29 ATOM 29 C LIG 1 -6.748 0.258 -5.019 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.203 1.326 -4.244 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -8.517 1.339 -3.776 0.00 0.00 +0.142 A ATOM 32 F LIG 1 -8.953 2.363 -3.032 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -9.377 0.284 -4.084 0.00 0.00 +0.059 A ATOM 34 C LIG 1 -8.923 -0.783 -4.859 0.00 0.00 +0.142 A ATOM 35 F LIG 1 -9.748 -1.795 -5.154 0.00 0.00 -0.204 F ATOM 36 C LIG 1 -7.609 -0.796 -5.326 0.00 0.00 +0.027 A ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 9 ENDMDL MODEL 2591 REMARK Name = DCSD002898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.106 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.074 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.064 A ATOM 5 BR LIG 1 -1.892 -2.476 -0.114 0.00 0.00 -0.042 Br ATOM 6 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.014 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.032 1.095 -4.447 0.00 0.00 +0.347 C ATOM 8 O LIG 1 -1.719 0.715 -5.425 0.00 0.00 -0.244 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.231 2.215 -4.512 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 -0.200 2.948 -5.741 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 2592 REMARK Name = DCSD002899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 0.574 -1.140 -1.817 0.00 0.00 +0.096 C ATOM 3 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.131 C ATOM 4 C LIG 1 1.775 0.476 -1.245 0.00 0.00 +0.096 C ENDROOT BRANCH 3 5 ATOM 5 N LIG 1 1.553 -1.329 0.493 0.00 0.00 -0.168 N ATOM 6 H LIG 1 1.634 -2.319 0.282 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.103 -0.867 1.670 0.00 0.00 +0.421 C ATOM 8 O LIG 1 2.086 0.295 2.061 0.00 0.00 -0.225 OA BRANCH 7 9 ATOM 9 O LIG 1 2.678 -1.904 2.352 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 3.290 -1.571 3.598 0.00 0.00 +0.138 C ATOM 11 C LIG 1 4.408 -0.562 3.337 0.00 0.00 +0.044 C ATOM 12 C LIG 1 3.858 -2.859 4.191 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.226 -0.979 4.520 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 2.052 -0.284 -3.514 0.00 0.00 +0.077 C BRANCH 14 15 ATOM 15 C LIG 1 2.721 0.920 -4.172 0.00 0.00 +0.044 C BRANCH 15 20 ATOM 16 C LIG 1 5.996 -0.036 -5.840 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.596 -0.194 -7.167 0.00 0.00 +0.080 A ATOM 18 C LIG 1 4.263 0.011 -7.522 0.00 0.00 +0.006 A ATOM 19 C LIG 1 3.330 0.373 -6.551 0.00 0.00 -0.004 A ATOM 20 C LIG 1 3.730 0.531 -5.224 0.00 0.00 -0.021 A ATOM 21 C LIG 1 5.063 0.327 -4.869 0.00 0.00 -0.004 A BRANCH 17 22 ATOM 22 C LIG 1 6.581 -0.576 -8.191 0.00 0.00 +0.388 C ATOM 23 O LIG 1 7.806 -0.758 -7.836 0.00 0.00 -0.241 OA ATOM 24 O LIG 1 6.186 -0.715 -9.409 0.00 0.00 -0.241 OA ENDBRANCH 17 22 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2593 REMARK Name = DCSD002900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 2 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.174 C ATOM 5 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.066 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 9 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 4 11 ATOM 11 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -2.395 -1.308 -2.164 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.138 C ATOM 15 C LIG 1 3.142 -0.568 2.784 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.295 1.039 1.236 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.842 -1.315 0.484 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2594 REMARK Name = DCSD002901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.069 -0.143 -1.814 0.00 0.00 +0.332 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.638 -1.205 -2.577 0.00 0.00 -0.175 OA ATOM 3 H LIG 1 -2.642 -1.999 -2.015 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 N LIG 1 -0.735 -0.565 -1.357 0.00 0.00 -0.064 N ATOM 5 H LIG 1 -0.204 -1.187 -1.962 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 -0.168 -0.210 -0.126 0.00 0.00 +0.457 C ATOM 7 N LIG 1 1.118 -0.674 0.207 0.00 0.00 +0.039 N ATOM 8 H LIG 1 1.484 -0.399 1.118 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.999 -1.491 -0.584 0.00 0.00 +0.504 C ATOM 10 O LIG 1 1.726 -1.906 -1.703 0.00 0.00 -0.206 OA BRANCH 6 11 ATOM 11 N LIG 1 -0.873 0.604 0.781 0.00 0.00 +0.039 N ATOM 12 H LIG 1 -1.799 0.906 0.483 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.447 1.062 2.077 0.00 0.00 +0.504 C ATOM 14 O LIG 1 0.636 0.787 2.577 0.00 0.00 -0.206 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.413 1.834 2.649 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.104 2.353 3.947 0.00 0.00 +0.139 C ATOM 17 C LIG 1 -0.872 1.179 4.897 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -2.297 3.188 4.406 0.00 0.00 +0.044 C ATOM 19 C LIG 1 0.149 3.220 3.838 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 11 BRANCH 9 20 ATOM 20 O LIG 1 3.161 -1.727 0.089 0.00 0.00 -0.428 OA BRANCH 20 21 ATOM 21 C LIG 1 4.124 -2.531 -0.601 0.00 0.00 +0.139 C ATOM 22 C LIG 1 3.504 -3.899 -0.880 0.00 0.00 +0.044 C ATOM 23 C LIG 1 5.343 -2.669 0.307 0.00 0.00 +0.044 C ATOM 24 C LIG 1 4.501 -1.827 -1.904 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 -2.043 1.132 -2.662 0.00 0.00 +0.104 C BRANCH 25 30 ATOM 26 C LIG 1 0.315 3.757 -1.249 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -0.570 4.577 -0.549 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -1.933 4.279 -0.533 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -2.410 3.162 -1.218 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.525 2.342 -1.919 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -0.163 2.640 -1.934 0.00 0.00 -0.004 A BRANCH 27 32 ATOM 32 C LIG 1 -0.073 5.742 0.165 0.00 0.00 +0.265 C ATOM 33 O LIG 1 1.101 5.779 0.574 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -0.964 6.807 0.342 0.00 0.00 -0.197 N ATOM 35 H LIG 1 -1.891 6.751 -0.067 0.00 0.00 +0.000 HD BRANCH 34 36 ATOM 36 C LIG 1 -0.613 8.040 1.008 0.00 0.00 +0.142 C BRANCH 36 37 ATOM 37 C LIG 1 -0.883 7.978 2.484 0.00 0.00 +0.003 A ATOM 38 C LIG 1 0.169 7.828 3.380 0.00 0.00 +0.018 A ATOM 39 C LIG 1 -0.133 7.775 4.732 0.00 0.00 +0.099 A ATOM 40 N LIG 1 -1.386 7.860 5.231 0.00 0.00 -0.242 NA ATOM 41 C LIG 1 -2.383 8.006 4.330 0.00 0.00 +0.099 A ATOM 42 C LIG 1 -2.187 8.069 2.960 0.00 0.00 +0.018 A ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 13 ENDMDL MODEL 2595 REMARK Name = DCSD002902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.609 4.210 2.091 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -2.324 4.296 1.558 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.251 3.704 2.224 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.464 3.026 3.425 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.750 2.940 3.958 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -3.823 3.532 3.292 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.100 5.003 0.306 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -3.016 5.115 -0.528 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -0.831 5.559 0.109 0.00 0.00 -0.197 N ATOM 10 H LIG 1 -0.139 5.493 0.849 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -0.462 6.309 -1.070 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 0.100 5.426 -2.146 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.671 5.101 -3.256 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -0.106 4.282 -4.221 0.00 0.00 +0.099 A ATOM 15 N LIG 1 1.147 3.779 -4.148 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 1.866 4.116 -3.054 0.00 0.00 +0.099 A ATOM 17 C LIG 1 1.394 4.928 -2.035 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 -3.288 0.725 5.059 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 N LIG 1 -2.206 0.017 4.414 0.00 0.00 -0.168 N ATOM 21 H LIG 1 -2.206 -0.037 3.400 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -1.174 -0.591 5.098 0.00 0.00 +0.421 C ATOM 23 O LIG 1 -1.037 -0.612 6.316 0.00 0.00 -0.225 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.311 -1.176 4.211 0.00 0.00 -0.441 OA BRANCH 24 25 ATOM 25 C LIG 1 0.813 -1.847 4.782 0.00 0.00 +0.138 C ATOM 26 C LIG 1 1.637 -0.830 5.571 0.00 0.00 +0.044 C ATOM 27 C LIG 1 1.634 -2.428 3.633 0.00 0.00 +0.044 C ATOM 28 C LIG 1 0.302 -2.960 5.696 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 8 ENDMDL MODEL 2596 REMARK Name = DCSD002903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.885 1.081 3.849 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.161 2.044 3.095 0.00 0.00 -0.473 OA BRANCH 2 7 ATOM 3 C LIG 1 -4.810 1.661 -0.158 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -3.787 2.061 -1.018 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -2.554 2.455 -0.498 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.344 2.449 0.881 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -3.367 2.050 1.740 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -4.600 1.656 1.221 0.00 0.00 +0.037 A BRANCH 4 9 ATOM 9 C LIG 1 -4.008 2.067 -2.473 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -5.156 1.699 -2.926 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -3.047 2.441 -3.244 0.00 0.00 -0.241 OA ENDBRANCH 4 9 ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.165 N ATOM 14 H LIG 1 -1.800 -0.906 4.534 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.674 0.820 4.458 0.00 0.00 +0.421 C ATOM 16 O LIG 1 -0.553 2.034 4.583 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 0.336 -0.024 4.083 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 1.601 0.588 3.829 0.00 0.00 +0.138 C ATOM 19 C LIG 1 1.436 1.588 2.685 0.00 0.00 +0.044 C ATOM 20 C LIG 1 2.577 -0.519 3.437 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.067 1.290 5.103 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 2597 REMARK Name = DCSD002904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.704 1.826 -5.141 0.00 0.00 +0.063 A ATOM 2 S LIG 1 1.725 2.388 -6.431 0.00 0.00 -0.059 S ATOM 3 C LIG 1 0.395 2.480 -5.350 0.00 0.00 +0.145 A ATOM 4 BR LIG 1 -1.330 3.068 -5.923 0.00 0.00 -0.021 Br ATOM 5 N LIG 1 0.627 2.123 -4.106 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.164 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.360 C ATOM 8 O LIG 1 3.647 0.954 -2.513 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.209 C ATOM 11 C LIG 1 0.717 1.005 0.506 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 TORSDOF 3 ENDMDL MODEL 2598 REMARK Name = DCSD002905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.705 1.825 -5.140 0.00 0.00 +0.064 A ATOM 2 S LIG 1 1.725 2.383 -6.433 0.00 0.00 -0.048 S ATOM 3 C LIG 1 0.395 2.473 -5.353 0.00 0.00 +0.201 A ATOM 4 N LIG 1 0.626 2.119 -4.108 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.165 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -0.811 2.896 -5.818 0.00 0.00 -0.100 N ATOM 7 H LIG 1 -0.959 3.117 -6.808 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.642 2.919 -5.216 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.360 C ATOM 10 O LIG 1 3.647 0.954 -2.513 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.717 1.005 0.506 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2599 REMARK Name = DCSD002906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.545 0.960 0.433 0.00 0.00 -0.271 NA ATOM 2 C LIG 1 -0.087 -0.319 0.977 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -0.136 -1.240 -0.240 0.00 0.00 +0.116 C ATOM 4 C LIG 1 0.009 -0.311 -1.448 0.00 0.00 +0.041 C ATOM 5 C LIG 1 0.137 1.087 -0.855 0.00 0.00 +0.074 C ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.883 -2.252 -0.189 0.00 0.00 -0.169 N ATOM 7 H LIG 1 1.794 -2.035 -0.592 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.703 -3.502 0.373 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -0.332 -3.906 0.894 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 1.853 -4.232 0.265 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 1.806 -5.555 0.810 0.00 0.00 +0.138 C ATOM 12 C LIG 1 1.502 -5.456 2.304 0.00 0.00 +0.044 C ATOM 13 C LIG 1 3.174 -6.195 0.582 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.717 -6.342 0.083 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.262 2.075 1.323 0.00 0.00 +0.077 C BRANCH 15 16 ATOM 16 C LIG 1 -0.959 1.938 2.675 0.00 0.00 +0.044 C BRANCH 16 21 ATOM 17 C LIG 1 0.650 4.151 5.309 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -0.195 5.261 5.294 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -1.289 5.292 4.429 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.538 4.214 3.579 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -0.692 3.104 3.595 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.402 3.073 4.460 0.00 0.00 -0.004 A BRANCH 18 23 ATOM 23 C LIG 1 0.068 6.397 6.190 0.00 0.00 +0.388 C ATOM 24 O LIG 1 1.084 6.343 6.979 0.00 0.00 -0.241 OA ATOM 25 O LIG 1 -0.727 7.410 6.157 0.00 0.00 -0.241 OA ENDBRANCH 18 23 ENDBRANCH 16 21 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 2600 REMARK Name = DCSD002907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 2.368 -4.224 0.00 0.00 +0.004 A ATOM 2 C LIG 1 0.959 3.052 -3.559 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.748 2.388 -2.619 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.520 1.040 -2.346 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.504 0.355 -3.012 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -0.285 1.019 -3.951 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.197 4.459 -3.843 0.00 0.00 +0.265 C ATOM 8 O LIG 1 0.882 4.942 -4.944 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.766 5.226 -2.820 0.00 0.00 -0.197 N ATOM 10 H LIG 1 1.946 4.796 -1.918 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.042 6.640 -2.940 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 3.419 6.900 -3.477 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.589 7.308 -4.796 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.880 7.534 -5.243 0.00 0.00 +0.099 A ATOM 15 N LIG 1 5.984 7.384 -4.477 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 5.780 6.986 -3.201 0.00 0.00 +0.099 A ATOM 17 C LIG 1 4.531 6.734 -2.658 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 C LIG 1 0.255 -1.110 -2.714 0.00 0.00 +0.192 C BRANCH 18 19 ATOM 19 C LIG 1 -0.713 -1.374 -1.536 0.00 0.00 +0.114 C ATOM 20 C LIG 1 -2.171 -1.038 -1.850 0.00 0.00 +0.025 C ATOM 21 C LIG 1 -0.285 -0.776 -0.195 0.00 0.00 +0.025 C BRANCH 19 22 ATOM 22 N LIG 1 -0.690 -2.840 -1.339 0.00 0.00 -0.169 N ATOM 23 H LIG 1 -0.425 -3.201 -0.446 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 -1.017 -3.715 -2.328 0.00 0.00 +0.421 C ATOM 25 O LIG 1 -1.361 -3.439 -3.473 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.899 -4.985 -1.838 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.208 -6.040 -2.756 0.00 0.00 +0.138 C ATOM 28 C LIG 1 -2.662 -5.886 -3.202 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -1.009 -7.363 -2.021 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -0.260 -5.939 -3.950 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 19 22 ENDBRANCH 18 19 BRANCH 18 31 ATOM 31 O LIG 1 1.518 -1.743 -2.481 0.00 0.00 -0.216 OA ATOM 32 H LIG 1 2.032 -1.626 -3.293 0.00 0.00 +0.000 HD ENDBRANCH 18 31 ENDBRANCH 5 18 TORSDOF 9 ENDMDL MODEL 2601 REMARK Name = DCSD002908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.885 1.081 3.849 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.161 2.044 3.095 0.00 0.00 -0.473 OA BRANCH 2 5 ATOM 3 C LIG 1 -4.809 1.661 -0.158 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -4.600 1.656 1.221 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -3.367 2.050 1.740 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -2.343 2.448 0.881 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.553 2.453 -0.498 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.786 2.059 -1.018 0.00 0.00 +0.007 A BRANCH 7 9 ATOM 9 C LIG 1 -1.472 2.873 -1.405 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -1.691 2.868 -2.674 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -0.343 3.232 -0.900 0.00 0.00 -0.241 OA ENDBRANCH 7 9 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.165 N ATOM 14 H LIG 1 -1.800 -0.906 4.534 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.674 0.820 4.458 0.00 0.00 +0.421 C ATOM 16 O LIG 1 -0.553 2.034 4.583 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 0.336 -0.024 4.083 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 1.601 0.588 3.829 0.00 0.00 +0.138 C ATOM 19 C LIG 1 1.436 1.588 2.685 0.00 0.00 +0.044 C ATOM 20 C LIG 1 2.577 -0.519 3.437 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.067 1.290 5.103 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 2602 REMARK Name = DCSD002909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 0.361 -0.625 0.00 0.00 +0.209 C ATOM 2 O LIG 1 1.029 0.616 0.790 0.00 0.00 -0.448 OA ATOM 3 C LIG 1 0.249 -0.302 1.387 0.00 0.00 +0.298 C ATOM 4 N LIG 1 0.439 -0.556 2.669 0.00 0.00 -0.092 N ATOM 5 H LIG 1 1.186 -0.036 3.122 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.325 -1.497 3.440 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -1.232 -2.146 2.939 0.00 0.00 -0.224 OA ATOM 8 N LIG 1 -0.661 -0.858 0.598 0.00 0.00 -0.190 N ATOM 9 H LIG 1 -1.300 -1.563 0.949 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.577 -0.254 -0.728 0.00 0.00 +0.121 C ATOM 11 C LIG 1 -0.679 -1.343 -1.788 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -1.730 0.744 -0.843 0.00 0.00 +0.026 C ENDROOT BRANCH 1 17 ATOM 13 C LIG 1 1.897 2.601 -3.503 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.572 3.864 -3.006 0.00 0.00 +0.080 A ATOM 15 C LIG 1 1.009 3.990 -1.736 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.770 2.854 -0.963 0.00 0.00 -0.001 A ATOM 17 C LIG 1 1.095 1.592 -1.460 0.00 0.00 +0.019 A ATOM 18 C LIG 1 1.658 1.465 -2.729 0.00 0.00 -0.001 A BRANCH 14 19 ATOM 19 C LIG 1 1.825 5.062 -3.823 0.00 0.00 +0.388 C ATOM 20 O LIG 1 2.346 4.918 -4.991 0.00 0.00 -0.241 OA ATOM 21 O LIG 1 1.516 6.216 -3.341 0.00 0.00 -0.241 OA ENDBRANCH 14 19 ENDBRANCH 1 17 BRANCH 6 22 ATOM 22 O LIG 1 0.098 -1.546 4.732 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.608 -2.462 5.575 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -2.079 -2.049 5.616 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.012 -2.377 6.968 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -0.454 -3.869 5.001 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 4 ENDMDL MODEL 2603 REMARK Name = DCSD002910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.133 0.616 5.115 0.00 0.00 -0.134 N ATOM 2 C LIG 1 -0.477 0.767 3.880 0.00 0.00 +0.424 C ATOM 3 O LIG 1 -0.243 1.826 3.304 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -2.567 3.930 7.321 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.214 2.698 7.413 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.742 1.605 6.686 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.622 1.745 5.867 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.974 2.977 5.774 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -1.447 4.070 6.501 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 -1.282 -0.706 5.570 0.00 0.00 -0.006 NA ATOM 11 H LIG 1 -0.481 -1.244 5.243 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.254 -0.691 6.588 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.555 -0.399 2.069 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -0.382 0.251 1.052 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.873 -1.837 1.663 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.840 0.413 2.223 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 2604 REMARK Name = DCSD002911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.608 -1.367 0.189 0.00 0.00 +0.454 C ATOM 2 N LIG 1 2.645 -2.075 -0.557 0.00 0.00 +0.039 N ATOM 3 H LIG 1 1.680 -1.750 -0.498 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.848 -3.218 -1.407 0.00 0.00 +0.504 C ATOM 5 O LIG 1 3.937 -3.744 -1.598 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 4.957 -1.765 0.148 0.00 0.00 +0.039 N ATOM 7 H LIG 1 5.180 -2.570 -0.436 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 6.077 -1.177 0.833 0.00 0.00 +0.504 C ATOM 9 O LIG 1 5.993 -0.207 1.574 0.00 0.00 -0.206 OA BRANCH 8 10 ATOM 10 O LIG 1 7.224 -1.853 0.534 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 8.413 -1.359 1.159 0.00 0.00 +0.139 C ATOM 12 C LIG 1 8.636 0.084 0.710 0.00 0.00 +0.044 C ATOM 13 C LIG 1 9.572 -2.246 0.708 0.00 0.00 +0.044 C ATOM 14 C LIG 1 8.235 -1.437 2.675 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 N LIG 1 3.228 -0.268 0.972 0.00 0.00 -0.099 N ATOM 16 H LIG 1 3.947 0.222 1.500 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 17 N LIG 1 1.875 3.052 1.555 0.00 0.00 -0.307 N ATOM 18 C LIG 1 2.222 2.146 2.654 0.00 0.00 +0.094 C ATOM 19 C LIG 1 1.563 0.780 2.440 0.00 0.00 +0.065 C ATOM 20 C LIG 1 1.861 0.193 1.059 0.00 0.00 +0.184 C ATOM 21 C LIG 1 1.539 1.210 -0.040 0.00 0.00 +0.065 C ATOM 22 C LIG 1 2.197 2.567 0.207 0.00 0.00 +0.094 C BRANCH 17 27 ATOM 23 C LIG 1 2.102 6.702 1.208 0.00 0.00 +0.008 A ATOM 24 C LIG 1 1.234 7.115 2.219 0.00 0.00 +0.080 A ATOM 25 C LIG 1 0.581 6.168 3.008 0.00 0.00 +0.008 A ATOM 26 C LIG 1 0.796 4.808 2.785 0.00 0.00 +0.015 A ATOM 27 C LIG 1 1.663 4.394 1.774 0.00 0.00 +0.048 A ATOM 28 C LIG 1 2.317 5.341 0.986 0.00 0.00 +0.015 A BRANCH 24 29 ATOM 29 C LIG 1 1.008 8.550 2.453 0.00 0.00 +0.388 C ATOM 30 O LIG 1 1.623 9.404 1.711 0.00 0.00 -0.241 OA ATOM 31 O LIG 1 0.202 8.905 3.393 0.00 0.00 -0.241 OA ENDBRANCH 24 29 ENDBRANCH 17 27 ENDBRANCH 15 20 ENDBRANCH 1 15 BRANCH 4 32 ATOM 32 O LIG 1 1.665 -3.618 -1.956 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C LIG 1 1.739 -4.753 -2.825 0.00 0.00 +0.139 C ATOM 34 C LIG 1 2.663 -4.412 -3.994 0.00 0.00 +0.044 C ATOM 35 C LIG 1 0.326 -5.043 -3.324 0.00 0.00 +0.044 C ATOM 36 C LIG 1 2.283 -5.940 -2.030 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 9 ENDMDL MODEL 2605 REMARK Name = DCSD002912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.117 5.152 -2.492 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.104 4.929 -3.851 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.758 3.770 -4.271 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.191 2.835 -3.331 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.970 3.058 -1.972 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.316 4.216 -1.552 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.398 2.134 -1.044 0.00 0.00 -0.307 N ATOM 8 C LIG 1 2.190 2.537 0.121 0.00 0.00 +0.092 C ATOM 9 C LIG 1 1.801 1.695 1.339 0.00 0.00 +0.043 C ATOM 10 C LIG 1 1.861 0.192 1.060 0.00 0.00 +0.102 C ATOM 11 C LIG 1 1.068 -0.153 -0.203 0.00 0.00 +0.043 C ATOM 12 C LIG 1 1.467 0.712 -1.399 0.00 0.00 +0.092 C BRANCH 10 13 ATOM 13 N LIG 1 3.228 -0.268 0.972 0.00 0.00 -0.170 N ATOM 14 H LIG 1 3.668 -0.288 0.058 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.967 -0.679 2.060 0.00 0.00 +0.421 C ATOM 16 O LIG 1 3.576 -0.712 3.223 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 5.217 -1.052 1.652 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 6.101 -1.506 2.683 0.00 0.00 +0.138 C ATOM 19 C LIG 1 6.301 -0.372 3.687 0.00 0.00 +0.044 C ATOM 20 C LIG 1 7.427 -1.877 2.021 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.476 -2.727 3.357 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 2 22 ATOM 22 C LIG 1 -0.348 5.904 -4.831 0.00 0.00 +0.265 C ATOM 23 O LIG 1 -1.305 6.657 -4.577 0.00 0.00 -0.268 OA ATOM 24 N LIG 1 0.355 5.963 -6.040 0.00 0.00 -0.197 N ATOM 25 H LIG 1 1.167 5.369 -6.171 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 C LIG 1 0.043 6.892 -7.101 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 -0.956 6.326 -8.069 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -2.278 6.756 -8.040 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -3.160 6.203 -8.953 0.00 0.00 +0.099 A ATOM 30 N LIG 1 -2.815 5.271 -9.870 0.00 0.00 -0.242 NA ATOM 31 C LIG 1 -1.522 4.877 -9.868 0.00 0.00 +0.099 A ATOM 32 C LIG 1 -0.563 5.369 -8.998 0.00 0.00 +0.018 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 2 22 TORSDOF 7 ENDMDL MODEL 2606 REMARK Name = DCSD002913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.368 1.237 1.044 0.00 0.00 -0.096 N ATOM 2 H LIG 1 1.494 2.231 0.864 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 4 N LIG 1 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 5 H LIG 1 -1.494 0.688 -0.586 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.138 2.614 0.129 0.00 0.00 +0.504 C ATOM 7 O LIG 1 -0.424 3.414 0.718 0.00 0.00 -0.206 OA BRANCH 3 8 ATOM 8 N LIG 1 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 9 H LIG 1 1.387 -1.254 0.367 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.378 -1.680 -0.663 0.00 0.00 +0.504 C ATOM 11 O LIG 1 -1.454 -1.319 -1.120 0.00 0.00 -0.206 OA BRANCH 10 12 ATOM 12 O LIG 1 0.138 -2.939 -0.744 0.00 0.00 -0.428 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.674 -3.898 -1.429 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.006 -4.026 -0.689 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.075 -5.229 -1.417 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.892 -3.416 -2.863 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 6 17 ATOM 17 O LIG 1 -2.354 2.891 -0.424 0.00 0.00 -0.428 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.803 4.242 -0.285 0.00 0.00 +0.139 C ATOM 19 C LIG 1 -2.924 4.564 1.204 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.164 4.348 -0.969 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.789 5.164 -0.960 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 2.232 0.580 2.024 0.00 0.00 +0.220 C BRANCH 22 23 ATOM 23 C LIG 1 1.540 -0.582 2.733 0.00 0.00 +0.055 C BRANCH 23 24 ATOM 24 C LIG 1 0.293 -0.186 3.534 0.00 0.00 +0.071 C BRANCH 24 28 ATOM 25 C LIG 1 0.736 2.486 6.032 0.00 0.00 +0.177 A ATOM 26 N LIG 1 1.631 1.577 6.430 0.00 0.00 -0.073 NA ATOM 27 O LIG 1 1.512 0.533 5.520 0.00 0.00 -0.358 OA ATOM 28 C LIG 1 0.557 0.842 4.606 0.00 0.00 +0.155 A ATOM 29 C LIG 1 0.031 2.075 4.887 0.00 0.00 +0.063 A BRANCH 25 32 ATOM 30 N LIG 1 1.411 3.909 7.887 0.00 0.00 -0.195 N ATOM 31 H LIG 1 2.038 3.161 8.166 0.00 0.00 +0.000 HD ATOM 32 C LIG 1 0.588 3.712 6.760 0.00 0.00 +0.286 C ATOM 33 O LIG 1 -0.258 4.574 6.421 0.00 0.00 -0.267 OA BRANCH 30 34 ATOM 34 C LIG 1 1.366 5.079 8.734 0.00 0.00 +0.142 C BRANCH 34 36 ATOM 35 C LIG 1 3.670 6.030 8.471 0.00 0.00 +0.018 A ATOM 36 C LIG 1 2.301 6.153 8.260 0.00 0.00 +0.003 A ATOM 37 C LIG 1 1.802 7.274 7.607 0.00 0.00 +0.018 A ATOM 38 C LIG 1 2.707 8.237 7.188 0.00 0.00 +0.099 A ATOM 39 N LIG 1 4.043 8.152 7.375 0.00 0.00 -0.242 NA ATOM 40 C LIG 1 4.491 7.048 8.013 0.00 0.00 +0.099 A ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 13 ENDMDL MODEL 2607 REMARK Name = DCSD002914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 6.390 2.454 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.770 6.230 3.452 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.437 5.013 3.590 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.142 3.955 2.730 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.180 4.115 1.732 0.00 0.00 -0.021 A ATOM 6 C LIG 1 0.514 5.332 1.594 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.078 7.332 4.349 0.00 0.00 +0.346 C ATOM 8 O LIG 1 1.268 8.206 4.689 0.00 0.00 -0.244 OA BRANCH 7 9 ATOM 9 O LIG 1 3.406 7.280 4.769 0.00 0.00 -0.416 OA BRANCH 9 10 ATOM 10 C LIG 1 3.773 8.312 5.636 0.00 0.00 +0.208 A ATOM 11 C LIG 1 4.279 9.507 5.124 0.00 0.00 +0.206 A ATOM 12 F LIG 1 4.417 9.671 3.801 0.00 0.00 -0.198 F ATOM 13 C LIG 1 4.644 10.538 5.990 0.00 0.00 +0.200 A ATOM 14 F LIG 1 5.130 11.685 5.498 0.00 0.00 -0.199 F ATOM 15 C LIG 1 4.502 10.375 7.368 0.00 0.00 +0.199 A ATOM 16 F LIG 1 4.851 11.365 8.199 0.00 0.00 -0.199 F ATOM 17 C LIG 1 3.995 9.180 7.880 0.00 0.00 +0.200 A ATOM 18 F LIG 1 3.860 9.023 9.203 0.00 0.00 -0.199 F ATOM 19 C LIG 1 3.631 8.149 7.014 0.00 0.00 +0.206 A ATOM 20 F LIG 1 3.143 7.005 7.512 0.00 0.00 -0.198 F ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 21 ATOM 21 C LIG 1 0.860 2.970 0.802 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -0.262 2.075 1.323 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 N LIG 1 -0.545 0.960 0.433 0.00 0.00 -0.271 NA ATOM 24 C LIG 1 -0.986 1.400 -0.892 0.00 0.00 +0.094 C ATOM 25 C LIG 1 -1.571 0.126 -1.493 0.00 0.00 +0.116 C ATOM 26 C LIG 1 -1.994 -0.723 -0.292 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -1.632 0.114 0.928 0.00 0.00 +0.074 C BRANCH 25 28 ATOM 28 N LIG 1 -2.660 0.406 -2.390 0.00 0.00 -0.169 N ATOM 29 H LIG 1 -3.599 0.460 -2.000 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 -2.508 0.605 -3.750 0.00 0.00 +0.421 C ATOM 31 O LIG 1 -1.445 0.570 -4.361 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O LIG 1 -3.724 0.849 -4.323 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.715 1.074 -5.737 0.00 0.00 +0.138 C ATOM 34 C LIG 1 -2.852 2.301 -6.028 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -5.157 1.316 -6.174 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -3.146 -0.167 -6.423 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 25 28 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 9 ENDMDL MODEL 2608 REMARK Name = DCSD002915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.368 1.237 1.044 0.00 0.00 -0.091 N ATOM 2 H LIG 1 1.229 2.225 1.244 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 4 N LIG 1 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 5 H LIG 1 -1.494 0.688 -0.586 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.138 2.614 0.129 0.00 0.00 +0.504 C ATOM 7 O LIG 1 -0.424 3.414 0.718 0.00 0.00 -0.206 OA BRANCH 3 8 ATOM 8 N LIG 1 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 9 H LIG 1 1.387 -1.254 0.367 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.378 -1.680 -0.663 0.00 0.00 +0.504 C ATOM 11 O LIG 1 -1.454 -1.319 -1.120 0.00 0.00 -0.206 OA BRANCH 10 12 ATOM 12 O LIG 1 0.138 -2.939 -0.744 0.00 0.00 -0.428 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.674 -3.898 -1.429 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.006 -4.026 -0.689 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.075 -5.229 -1.417 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.892 -3.416 -2.863 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 6 17 ATOM 17 O LIG 1 -2.354 2.891 -0.424 0.00 0.00 -0.428 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.803 4.242 -0.285 0.00 0.00 +0.139 C ATOM 19 C LIG 1 -2.924 4.564 1.204 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.164 4.348 -0.969 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.789 5.164 -0.960 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 2.596 0.588 1.501 0.00 0.00 +0.267 C BRANCH 22 23 ATOM 23 C LIG 1 3.449 1.587 2.261 0.00 0.00 +0.252 C BRANCH 23 24 ATOM 24 O LIG 1 3.807 2.657 1.396 0.00 0.00 -0.472 OA BRANCH 24 28 ATOM 25 C LIG 1 4.394 6.379 3.158 0.00 0.00 +0.056 A ATOM 26 C LIG 1 3.933 6.295 1.845 0.00 0.00 +0.008 A ATOM 27 C LIG 1 3.736 5.046 1.254 0.00 0.00 +0.037 A ATOM 28 C LIG 1 4.001 3.883 1.976 0.00 0.00 +0.139 A ATOM 29 C LIG 1 4.463 3.968 3.290 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.659 5.216 3.881 0.00 0.00 +0.008 A BRANCH 25 33 ATOM 31 N LIG 1 3.799 8.714 3.263 0.00 0.00 -0.174 N ATOM 32 H LIG 1 3.138 8.444 2.538 0.00 0.00 +0.000 HD ATOM 33 C LIG 1 4.599 7.681 3.774 0.00 0.00 +0.269 C ATOM 34 O LIG 1 5.448 7.856 4.659 0.00 0.00 -0.268 OA BRANCH 31 39 ATOM 35 C LIG 1 2.938 12.321 3.390 0.00 0.00 +0.022 A ATOM 36 C LIG 1 3.830 12.707 4.377 0.00 0.00 +0.099 A ATOM 37 N LIG 1 4.687 11.864 4.995 0.00 0.00 -0.241 NA ATOM 38 C LIG 1 4.645 10.571 4.602 0.00 0.00 +0.115 A ATOM 39 C LIG 1 3.790 10.084 3.626 0.00 0.00 +0.093 A ATOM 40 C LIG 1 2.923 10.982 3.013 0.00 0.00 +0.020 A ENDBRANCH 31 39 ENDBRANCH 25 33 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12 ENDMDL MODEL 2609 REMARK Name = DCSD002916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -4.051 -1.612 0.00 0.00 +0.421 C ATOM 2 O LIG 1 0.333 -3.852 -2.486 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -1.134 -3.070 -0.866 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -1.814 -3.364 -0.166 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -0.951 -5.285 -1.231 0.00 0.00 -0.441 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.377 -6.398 -1.926 0.00 0.00 +0.138 C ATOM 7 C LIG 1 -0.705 -6.264 -3.413 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.999 -7.669 -1.351 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.134 -6.387 -1.698 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 C LIG 1 -0.889 -1.663 -1.020 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 -1.813 -1.015 -2.046 0.00 0.00 +0.026 C BRANCH 11 12 ATOM 12 C LIG 1 -3.289 -1.135 -1.663 0.00 0.00 +0.037 C BRANCH 12 13 ATOM 13 C LIG 1 -4.193 -0.517 -2.720 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 -5.546 -0.674 -2.315 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 -6.095 -0.271 -3.008 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 7 ENDMDL MODEL 2610 REMARK Name = DCSD002917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.199 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.205 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.074 A ATOM 6 BR LIG 1 -0.717 0.305 2.836 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.190 -0.049 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 4.608 -2.561 0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 4 10 ATOM 10 O LIG 1 1.788 -1.116 4.038 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 2.582 -1.565 4.367 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 2611 REMARK Name = DCSD002918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -0.706 0.751 0.00 0.00 +0.162 C ATOM 2 N LIG 1 0.004 0.538 0.453 0.00 0.00 -0.263 N ATOM 3 C LIG 1 0.010 1.785 1.194 0.00 0.00 +0.136 C ATOM 4 C LIG 1 -0.018 0.480 -1.079 0.00 0.00 +0.369 C ATOM 5 O LIG 1 -0.033 1.494 -1.753 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 -0.015 -0.857 -1.392 0.00 0.00 -0.088 NA ATOM 7 N LIG 1 0.004 -1.550 -0.328 0.00 0.00 -0.129 NA ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.039 -1.184 2.154 0.00 0.00 +0.160 C ATOM 9 CL LIG 1 -1.638 -1.331 2.692 0.00 0.00 -0.105 Cl ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2612 REMARK Name = DCSD002919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.914 -2.248 2.758 0.00 0.00 -0.212 N ATOM 2 H LIG 1 4.827 -1.846 2.578 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.124 -1.109 0.741 0.00 0.00 +0.084 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.081 A ATOM 5 C LIG 1 1.591 -1.613 2.539 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.551 -1.031 1.815 0.00 0.00 +0.036 A ATOM 7 BR LIG 1 -1.193 -0.978 2.542 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.797 -0.489 0.554 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.084 -0.527 0.017 0.00 0.00 +0.012 A BRANCH 3 10 ATOM 10 C LIG 1 4.434 -1.138 0.162 0.00 0.00 +0.102 C ATOM 11 N LIG 1 5.495 -1.161 -0.307 0.00 0.00 -0.191 NA ENDBRANCH 3 10 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 3.922 -3.287 3.705 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.981 -4.314 3.623 0.00 0.00 +0.023 A ATOM 14 C LIG 1 2.989 -5.344 4.563 0.00 0.00 +0.077 A ATOM 15 C LIG 1 3.937 -5.347 5.586 0.00 0.00 +0.290 A ATOM 16 C LIG 1 4.878 -4.321 5.669 0.00 0.00 +0.077 A ATOM 17 C LIG 1 4.870 -3.291 4.728 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 N LIG 1 3.947 -6.399 6.540 0.00 0.00 +0.081 N ATOM 19 O LIG 1 3.091 -7.312 6.448 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 4.810 -6.386 7.451 0.00 0.00 -0.576 OA ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2613 REMARK Name = DCSD002920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.095 A ATOM 3 CL LIG 1 -0.553 0.214 2.835 0.00 0.00 -0.079 Cl ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 5 F LIG 1 1.776 -1.108 4.016 0.00 0.00 -0.203 F ATOM 6 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.061 A ATOM 8 CL LIG 1 4.252 -2.339 -0.222 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -0.236 0.137 -0.217 0.00 0.00 +0.101 C ATOM 11 N LIG 1 -1.081 0.622 -0.848 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 2614 REMARK Name = DCSD002921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.012 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.059 A ATOM 3 CL LIG 1 4.251 -2.339 -0.223 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.032 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.098 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 7 CL LIG 1 -0.585 0.227 2.761 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.014 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.782 -1.119 4.103 0.00 0.00 -0.185 N ATOM 10 N LIG 1 1.750 0.005 4.856 0.00 0.00 -0.038 NA ATOM 11 N LIG 1 1.738 -0.341 6.084 0.00 0.00 -0.022 NA ATOM 12 N LIG 1 1.763 -1.693 6.140 0.00 0.00 -0.100 N ATOM 13 H LIG 1 1.756 -2.202 7.019 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.789 -2.174 4.905 0.00 0.00 +0.225 A BRANCH 14 15 ATOM 15 S LIG 1 1.827 -3.892 4.473 0.00 0.00 -0.007 S ATOM 16 H LIG 1 1.818 -4.393 5.720 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 2615 REMARK Name = DCSD002923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.973 -1.619 -1.464 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.979 -0.792 -0.709 0.00 0.00 +0.110 C ATOM 3 N LIG 1 0.779 -1.147 0.600 0.00 0.00 -0.147 NA ATOM 4 N LIG 1 0.092 -0.461 1.390 0.00 0.00 -0.106 NA ATOM 5 C LIG 1 -0.416 0.760 0.990 0.00 0.00 +0.293 C ATOM 6 O LIG 1 -0.736 1.629 1.802 0.00 0.00 -0.264 OA ATOM 7 C LIG 1 -0.674 0.998 -0.491 0.00 0.00 +0.039 C ATOM 8 C LIG 1 -2.115 0.654 -0.839 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.299 0.205 -1.288 0.00 0.00 +0.020 C ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 3.249 -1.506 -0.860 0.00 0.00 -0.343 OA BRANCH 10 11 ATOM 11 C LIG 1 4.228 -2.277 -1.547 0.00 0.00 +0.169 C BRANCH 11 15 ATOM 12 C LIG 1 8.011 -1.810 0.421 0.00 0.00 +0.000 A ATOM 13 C LIG 1 7.145 -2.833 0.808 0.00 0.00 -0.000 A ATOM 14 C LIG 1 5.915 -2.985 0.168 0.00 0.00 -0.002 A ATOM 15 C LIG 1 5.551 -2.114 -0.859 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.417 -1.091 -1.246 0.00 0.00 -0.002 A ATOM 17 C LIG 1 7.647 -0.939 -0.606 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2616 REMARK Name = DCSD002924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.222 -4.634 -1.101 0.00 0.00 +0.234 C ATOM 12 O LIG 1 5.678 -5.781 -1.082 0.00 0.00 -0.283 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2617 REMARK Name = DCSD002925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.075 A ATOM 4 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.083 S ATOM 5 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.036 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 0.151 0.024 0.324 0.00 0.00 +0.235 C ATOM 7 O LIG 1 0.948 0.926 0.629 0.00 0.00 -0.283 OA ENDBRANCH 2 6 BRANCH 3 8 ATOM 8 C LIG 1 -1.826 -2.180 -0.501 0.00 0.00 +0.241 C ATOM 9 O LIG 1 -2.633 -3.043 -0.903 0.00 0.00 -0.283 OA ENDBRANCH 3 8 TORSDOF 2 ENDMDL MODEL 2618 REMARK Name = DCSD002926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.072 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.080 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.010 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.817 -2.173 -0.490 0.00 0.00 +0.241 C ATOM 7 O LIG 1 -1.469 -2.363 0.695 0.00 0.00 -0.283 OA ENDBRANCH 4 6 BRANCH 2 8 ATOM 8 C LIG 1 -1.031 1.095 -4.448 0.00 0.00 +0.241 C ATOM 9 O LIG 1 -0.389 2.126 -4.741 0.00 0.00 -0.283 OA ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2619 REMARK Name = DCSD002927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.682 2.021 -1.756 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.492 1.989 -2.462 0.00 0.00 +0.003 A ATOM 3 C LIG 1 3.442 2.518 -3.763 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.062 2.347 -4.263 0.00 0.00 +0.196 C ATOM 5 O LIG 1 1.636 2.683 -5.346 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 1.302 1.686 -3.180 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -0.025 1.310 -3.153 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.483 0.697 -1.987 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 -2.290 0.149 -1.865 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 0.383 0.480 -0.897 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.726 0.872 -0.951 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.532 3.082 -4.394 0.00 0.00 +0.010 A ATOM 13 C LIG 1 5.729 3.113 -3.678 0.00 0.00 +0.035 A ATOM 14 BR LIG 1 7.273 3.868 -4.469 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 2.185 1.480 -2.106 0.00 0.00 +0.003 A ATOM 16 C LIG 1 5.804 2.588 -2.374 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 2620 REMARK Name = DCSD002928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.933 -0.002 6.329 0.00 0.00 -0.222 N ATOM 2 N LIG 1 3.004 -0.332 7.238 0.00 0.00 -0.063 N ATOM 3 H LIG 1 3.970 -0.465 6.965 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.624 -0.461 8.538 0.00 0.00 -0.122 NA ATOM 5 C LIG 1 1.290 -0.212 8.484 0.00 0.00 +0.198 A ATOM 6 C LIG 1 0.838 0.071 7.152 0.00 0.00 +0.125 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.504 -0.252 9.683 0.00 0.00 +0.362 C ATOM 8 O LIG 1 0.944 -0.504 10.825 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.823 0.025 9.448 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 -1.713 0.016 10.570 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -3.112 0.342 10.093 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 12 ATOM 12 C LIG 1 2.018 0.202 4.887 0.00 0.00 +0.198 C BRANCH 12 13 ATOM 13 C LIG 1 2.641 1.560 4.557 0.00 0.00 +0.198 C ATOM 14 O LIG 1 2.987 2.297 5.494 0.00 0.00 -0.289 OA BRANCH 13 18 ATOM 15 C LIG 1 3.112 2.632 0.478 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.522 3.510 1.481 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.368 3.157 2.822 0.00 0.00 +0.003 A ATOM 18 C LIG 1 2.803 1.927 3.159 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.393 1.050 2.155 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.548 1.402 0.815 0.00 0.00 +0.000 A ENDBRANCH 13 18 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 2621 REMARK Name = DCSD002929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.526 -1.675 6.088 0.00 0.00 -0.222 N ATOM 2 N LIG 1 -1.227 -2.934 5.450 0.00 0.00 -0.063 N ATOM 3 H LIG 1 -1.491 -3.841 5.815 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -0.540 -2.826 4.281 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 -0.386 -1.484 4.147 0.00 0.00 +0.119 A ATOM 6 C LIG 1 -0.976 -0.754 5.232 0.00 0.00 +0.118 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.314 -0.845 3.007 0.00 0.00 -0.005 C ATOM 8 C LIG 1 0.415 0.664 3.002 0.00 0.00 +0.028 C ATOM 9 C LIG 1 0.770 1.242 1.629 0.00 0.00 +0.005 C ATOM 10 C LIG 1 1.927 0.474 1.002 0.00 0.00 +0.005 C ATOM 11 C LIG 1 1.581 -1.005 0.840 0.00 0.00 +0.026 C ATOM 12 C LIG 1 0.849 -1.585 2.016 0.00 0.00 -0.029 C ENDBRANCH 5 7 BRANCH 1 13 ATOM 13 C LIG 1 -2.225 -1.462 7.310 0.00 0.00 +0.198 C BRANCH 13 14 ATOM 14 C LIG 1 -3.720 -1.664 7.112 0.00 0.00 +0.198 C ATOM 15 O LIG 1 -4.156 -1.966 6.000 0.00 0.00 -0.289 OA BRANCH 14 19 ATOM 16 C LIG 1 -6.264 -1.156 10.494 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.809 -1.497 9.256 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.977 -1.663 8.149 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -4.599 -1.489 8.280 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -4.054 -1.148 9.518 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.887 -0.982 10.625 0.00 0.00 +0.000 A ENDBRANCH 14 19 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2622 REMARK Name = DCSD002930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.848 -7.170 -1.644 0.00 0.00 -0.223 N ATOM 2 N LIG 1 2.565 -7.881 -2.675 0.00 0.00 -0.064 N ATOM 3 H LIG 1 2.161 -8.591 -3.272 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 3.872 -7.524 -2.802 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 4.016 -6.571 -1.847 0.00 0.00 +0.144 A ATOM 6 C LIG 1 2.801 -6.331 -1.123 0.00 0.00 +0.117 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.481 -7.319 -1.274 0.00 0.00 +0.198 C BRANCH 7 8 ATOM 8 C LIG 1 -0.425 -6.654 -2.298 0.00 0.00 +0.198 C ATOM 9 O LIG 1 0.067 -6.089 -3.277 0.00 0.00 -0.289 OA BRANCH 8 13 ATOM 10 C LIG 1 -4.634 -6.835 -1.652 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.129 -6.181 -2.775 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.751 -6.122 -2.987 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.879 -6.717 -2.075 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.385 -7.371 -0.952 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -3.762 -7.430 -0.740 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 5.344 -5.901 -1.650 0.00 0.00 +0.254 C BRANCH 16 17 ATOM 17 O LIG 1 6.225 -6.801 -0.980 0.00 0.00 -0.469 OA BRANCH 17 18 ATOM 18 C LIG 1 7.476 -6.346 -0.694 0.00 0.00 +0.139 A ATOM 19 C LIG 1 8.387 -7.176 -0.040 0.00 0.00 +0.037 A ATOM 20 C LIG 1 9.681 -6.721 0.263 0.00 0.00 +0.003 A ATOM 21 C LIG 1 10.056 -5.407 -0.103 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.126 -4.585 -0.761 0.00 0.00 +0.003 A ATOM 23 C LIG 1 11.350 -4.952 0.200 0.00 0.00 +0.000 A ATOM 24 C LIG 1 12.261 -5.782 0.854 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.892 -7.074 1.214 0.00 0.00 +0.000 A ATOM 26 C LIG 1 10.611 -7.543 0.921 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.845 -5.053 -1.054 0.00 0.00 +0.037 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 2623 REMARK Name = DCSD002931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.175 -1.026 7.628 0.00 0.00 -0.223 N ATOM 2 N LIG 1 -4.744 -2.022 6.678 0.00 0.00 -0.064 N ATOM 3 H LIG 1 -4.984 -3.004 6.724 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -3.962 -1.543 5.673 0.00 0.00 -0.131 NA ATOM 5 C LIG 1 -3.877 -0.220 5.965 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.606 0.128 7.151 0.00 0.00 +0.116 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -5.994 -1.216 8.777 0.00 0.00 +0.198 C BRANCH 7 8 ATOM 8 C LIG 1 -7.449 -1.393 8.373 0.00 0.00 +0.198 C ATOM 9 O LIG 1 -7.763 -1.356 7.181 0.00 0.00 -0.289 OA BRANCH 8 13 ATOM 10 C LIG 1 -10.316 -2.014 11.464 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -10.725 -1.979 10.131 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -9.787 -1.776 9.119 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -8.440 -1.608 9.441 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -8.031 -1.643 10.774 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -8.970 -1.847 11.786 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.168 C BRANCH 16 17 ATOM 17 N LIG 1 -3.932 1.510 4.241 0.00 0.00 -0.162 N ATOM 18 H LIG 1 -4.207 2.425 4.585 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -4.391 1.116 3.002 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -4.146 0.046 2.454 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -5.170 2.102 2.460 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 -5.716 1.830 1.169 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -4.564 1.612 0.189 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -6.550 3.042 0.758 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -6.593 0.582 1.266 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 2624 REMARK Name = DCSD002932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.933 -0.002 6.329 0.00 0.00 -0.223 N ATOM 2 N LIG 1 3.005 -0.330 7.238 0.00 0.00 -0.064 N ATOM 3 H LIG 1 3.971 -0.461 6.966 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.624 -0.459 8.538 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 1.290 -0.213 8.484 0.00 0.00 +0.144 A ATOM 6 C LIG 1 0.837 0.069 7.152 0.00 0.00 +0.117 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.018 0.202 4.887 0.00 0.00 +0.198 C BRANCH 7 8 ATOM 8 C LIG 1 2.638 1.561 4.557 0.00 0.00 +0.198 C ATOM 9 O LIG 1 2.982 2.300 5.494 0.00 0.00 -0.289 OA BRANCH 8 13 ATOM 10 C LIG 1 3.108 2.634 0.478 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.516 3.513 1.481 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.361 3.160 2.822 0.00 0.00 +0.003 A ATOM 13 C LIG 1 2.800 1.929 3.159 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.392 1.050 2.155 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.546 1.403 0.815 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 0.484 -0.256 9.715 0.00 0.00 +0.254 C BRANCH 16 17 ATOM 17 O LIG 1 0.272 -1.611 10.117 0.00 0.00 -0.469 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.516 -1.805 11.217 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -0.772 -3.098 11.673 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -1.577 -3.295 12.795 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -2.125 -2.200 13.462 0.00 0.00 -0.022 A ATOM 22 C LIG 1 -2.986 -2.411 14.661 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -1.869 -0.906 13.006 0.00 0.00 -0.001 A ATOM 24 C LIG 1 -1.065 -0.709 11.884 0.00 0.00 +0.037 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 2625 REMARK Name = DCSD002933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.124 A ATOM 2 N LIG 1 2.023 -2.241 4.798 0.00 0.00 -0.128 NA ATOM 3 N LIG 1 1.879 -1.851 6.093 0.00 0.00 -0.059 N ATOM 4 H LIG 1 2.019 -2.509 6.850 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 1.521 -0.464 6.265 0.00 0.00 -0.209 N ATOM 6 C LIG 1 1.446 0.001 4.976 0.00 0.00 +0.123 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.536 -2.210 0.557 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.494 -2.231 1.951 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 11 C LIG 1 2.148 0.094 2.006 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.190 0.115 0.612 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 1.299 0.241 7.483 0.00 0.00 +0.085 A ATOM 14 C LIG 1 1.424 -0.421 8.704 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.206 0.269 9.897 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.861 1.621 9.868 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.736 2.282 8.646 0.00 0.00 +0.002 A ATOM 18 C LIG 1 0.955 1.592 7.454 0.00 0.00 +0.019 A ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 2626 REMARK Name = DCSD002934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.706 -5.761 5.706 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -2.670 -4.907 6.357 0.00 0.00 -0.059 N ATOM 3 H LIG 1 -3.124 -5.116 7.237 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -2.942 -3.752 5.691 0.00 0.00 -0.128 NA ATOM 5 C LIG 1 -2.150 -3.847 4.592 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -1.385 -5.060 4.571 0.00 0.00 +0.123 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -0.250 -9.496 7.006 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.190 -8.808 7.774 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.673 -7.572 7.343 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -1.215 -7.024 6.145 0.00 0.00 +0.085 A ATOM 11 C LIG 1 -0.275 -7.712 5.377 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.207 -8.948 5.808 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 -2.136 -2.806 3.603 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -2.386 -1.486 3.977 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.372 -0.474 3.016 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -1.858 -2.105 1.308 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.872 -3.116 2.269 0.00 0.00 +0.001 A BRANCH 16 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -2.384 1.737 1.189 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.700 0.389 -0.048 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -3.160 0.040 -0.454 0.00 0.00 +0.004 C ENDBRANCH 16 19 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2627 REMARK Name = DCSD002935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.855 -1.173 7.763 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -5.118 -1.851 6.517 0.00 0.00 -0.060 N ATOM 3 H LIG 1 -5.686 -2.684 6.424 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -4.532 -1.282 5.429 0.00 0.00 -0.131 NA ATOM 5 C LIG 1 -3.877 -0.220 5.965 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.054 -0.125 7.385 0.00 0.00 +0.120 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.228 -2.195 11.615 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -6.590 -2.974 10.516 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -6.136 -2.636 9.241 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -5.319 -1.519 9.065 0.00 0.00 +0.085 A ATOM 11 C LIG 1 -4.956 -0.741 10.165 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -5.411 -1.079 11.439 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.168 C BRANCH 13 14 ATOM 14 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.162 N ATOM 15 H LIG 1 -1.808 -0.422 3.800 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.663 0.199 5.399 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -0.531 0.792 6.464 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 0.344 -0.467 4.755 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 1.619 -0.448 5.398 0.00 0.00 +0.138 C ATOM 20 C LIG 1 2.080 1.004 5.521 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.586 -1.246 4.526 0.00 0.00 +0.044 C ATOM 22 C LIG 1 1.478 -1.093 6.775 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 2628 REMARK Name = DCSD002936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.526 -1.675 6.088 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -1.227 -2.934 5.450 0.00 0.00 -0.059 N ATOM 3 H LIG 1 -1.490 -3.841 5.814 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -0.540 -2.826 4.281 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 -0.386 -1.484 4.147 0.00 0.00 +0.119 A ATOM 6 C LIG 1 -0.976 -0.754 5.233 0.00 0.00 +0.122 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.591 -1.022 9.703 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.396 -2.322 9.236 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.711 -2.538 8.040 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.223 -1.454 7.310 0.00 0.00 +0.085 A ATOM 11 C LIG 1 -2.419 -0.154 7.777 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.103 0.062 8.973 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 0.314 -0.845 3.007 0.00 0.00 -0.005 C ATOM 14 C LIG 1 0.415 0.664 3.002 0.00 0.00 +0.028 C ATOM 15 C LIG 1 0.770 1.242 1.629 0.00 0.00 +0.005 C ATOM 16 C LIG 1 1.927 0.474 1.002 0.00 0.00 +0.005 C ATOM 17 C LIG 1 1.581 -1.005 0.840 0.00 0.00 +0.026 C ATOM 18 C LIG 1 0.848 -1.585 2.016 0.00 0.00 -0.029 C ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 2629 REMARK Name = DCSD002937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.099 4.100 0.00 0.00 -0.209 N ATOM 2 N LIG 1 2.768 -0.650 5.026 0.00 0.00 -0.060 N ATOM 3 H LIG 1 3.660 -0.255 4.757 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.440 -0.800 6.338 0.00 0.00 -0.133 NA ATOM 5 C LIG 1 1.201 -1.352 6.274 0.00 0.00 +0.101 A ATOM 6 C LIG 1 0.756 -1.547 4.924 0.00 0.00 +0.118 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.883 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.964 -0.554 0.625 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.922 -0.575 2.019 0.00 0.00 +0.019 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 11 C LIG 1 0.718 -1.561 1.938 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.760 -1.540 0.544 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 0.478 -1.678 7.514 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C LIG 1 -0.395 -0.510 8.021 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -1.172 -0.862 9.280 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2630 REMARK Name = DCSD002938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.138 -7.415 -2.775 0.00 0.00 -0.209 N ATOM 2 N LIG 1 2.224 -7.593 -1.346 0.00 0.00 -0.060 N ATOM 3 H LIG 1 1.520 -8.050 -0.779 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 3.353 -7.086 -0.780 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 4.016 -6.571 -1.847 0.00 0.00 +0.145 A ATOM 6 C LIG 1 3.303 -6.755 -3.077 0.00 0.00 +0.122 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -0.956 -8.638 -5.362 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.045 -8.901 -3.995 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.021 -8.496 -3.139 0.00 0.00 +0.019 A ATOM 10 C LIG 1 1.092 -7.828 -3.649 0.00 0.00 +0.085 A ATOM 11 C LIG 1 1.181 -7.565 -5.016 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.157 -7.970 -5.872 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 5.344 -5.901 -1.650 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.469 OA BRANCH 14 15 ATOM 15 C LIG 1 6.239 -3.849 -0.847 0.00 0.00 +0.139 A ATOM 16 C LIG 1 6.105 -2.580 -0.283 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.234 -1.779 -0.045 0.00 0.00 +0.003 A ATOM 18 C LIG 1 8.517 -2.272 -0.385 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.633 -3.552 -0.951 0.00 0.00 +0.003 A ATOM 20 C LIG 1 9.645 -1.471 -0.147 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.511 -0.202 0.417 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.250 0.283 0.750 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.118 -0.499 0.521 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.501 -4.334 -1.180 0.00 0.00 +0.037 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2631 REMARK Name = DCSD002939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 11 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 13 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 15 C LIG 1 1.453 -0.291 7.577 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.422 -0.787 6.705 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.397 -0.430 5.357 0.00 0.00 +0.017 A ATOM 18 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.074 A ATOM 19 C LIG 1 0.433 0.921 5.753 0.00 0.00 +0.017 A ATOM 20 C LIG 1 0.458 0.563 7.101 0.00 0.00 +0.001 A ENDBRANCH 1 18 TORSDOF 3 ENDMDL MODEL 2632 REMARK Name = DCSD002940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.549 1.334 6.652 0.00 0.00 -0.209 N ATOM 2 N LIG 1 1.155 0.025 6.696 0.00 0.00 -0.060 N ATOM 3 H LIG 1 1.818 -0.279 7.398 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 0.767 -0.811 5.695 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 -0.101 -0.046 4.986 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -0.256 1.267 5.543 0.00 0.00 +0.122 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.138 4.558 9.302 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.814 3.355 9.506 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.620 2.288 8.629 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.749 2.424 7.547 0.00 0.00 +0.085 A ATOM 11 C LIG 1 0.073 3.627 7.343 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.268 4.694 8.220 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 -0.772 -0.608 3.767 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 0.170 -0.653 2.696 0.00 0.00 -0.469 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.277 -1.114 1.496 0.00 0.00 +0.139 A ATOM 16 C LIG 1 0.591 -1.183 0.407 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.132 -1.654 -0.823 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -1.196 -2.057 -0.963 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -1.687 -2.561 -2.278 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -2.065 -1.988 0.126 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -1.605 -1.517 1.356 0.00 0.00 +0.037 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2633 REMARK Name = DCSD002941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.550 1.347 3.461 0.00 0.00 -0.176 N ATOM 2 H LIG 1 2.504 2.322 3.175 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 2.225 -0.836 2.678 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.360 -0.379 6.636 0.00 0.00 -0.003 A ATOM 6 C LIG 1 3.623 0.703 7.476 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.006 0.467 8.899 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.532 2.005 6.986 0.00 0.00 -0.007 A ATOM 9 C LIG 1 3.176 2.226 5.655 0.00 0.00 -0.007 A ATOM 10 C LIG 1 3.088 3.632 5.155 0.00 0.00 +0.032 C ATOM 11 C LIG 1 2.913 1.144 4.815 0.00 0.00 +0.070 A ATOM 12 C LIG 1 3.004 -0.159 5.306 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 14 C LIG 1 0.614 1.260 0.961 0.00 0.00 +0.058 C ATOM 15 S LIG 1 0.095 1.791 -0.612 0.00 0.00 -0.107 S ATOM 16 C LIG 1 -0.865 3.264 -0.160 0.00 0.00 +0.064 C ATOM 17 C LIG 1 -1.956 2.977 0.866 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -1.408 2.582 2.234 0.00 0.00 +0.064 C ATOM 19 S LIG 1 -0.549 0.984 2.224 0.00 0.00 -0.107 S BRANCH 13 20 ATOM 20 C LIG 1 2.917 1.208 0.089 0.00 0.00 +0.179 C ATOM 21 O LIG 1 3.098 2.344 -0.352 0.00 0.00 -0.291 OA ATOM 22 C LIG 1 3.724 0.048 -0.439 0.00 0.00 +0.077 C ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2634 REMARK Name = DCSD002942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.176 0.430 2.547 0.00 0.00 +0.272 C ATOM 9 O LIG 1 3.105 -0.347 2.760 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 1.299 0.903 3.510 0.00 0.00 -0.180 N ATOM 11 H LIG 1 0.566 1.544 3.219 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 1.366 0.556 4.829 0.00 0.00 +0.052 C ATOM 13 C LIG 1 0.048 0.551 5.548 0.00 0.00 +0.049 C ATOM 14 C LIG 1 2.513 0.239 5.456 0.00 0.00 +0.013 C BRANCH 14 15 ATOM 15 C LIG 1 2.673 -0.138 6.845 0.00 0.00 +0.013 C ATOM 16 C LIG 1 3.863 -0.436 7.375 0.00 0.00 +0.068 C ATOM 17 CL LIG 1 4.064 -0.884 9.018 0.00 0.00 -0.081 Cl ENDBRANCH 14 15 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 2.487 2.256 0.655 0.00 0.00 +0.179 C ATOM 19 O LIG 1 1.746 3.183 0.326 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 3.984 2.394 0.521 0.00 0.00 +0.077 C ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 2635 REMARK Name = DCSD002943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 0.459 0.562 7.101 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.454 -0.292 7.577 0.00 0.00 -0.022 A ATOM 7 C LIG 1 1.481 -0.675 9.018 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.423 -0.788 6.705 0.00 0.00 -0.003 A ATOM 9 C LIG 1 2.397 -0.430 5.357 0.00 0.00 +0.016 A ATOM 10 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.074 A ATOM 11 C LIG 1 0.433 0.920 5.753 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 12 19 ATOM 19 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 20 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2636 REMARK Name = DCSD002944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.487 -0.314 7.570 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.485 0.541 7.113 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.442 0.910 5.768 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.643 1.828 5.307 0.00 0.00 +0.032 C ATOM 9 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.070 A ATOM 10 C LIG 1 2.405 -0.431 5.338 0.00 0.00 +0.016 A ATOM 11 C LIG 1 2.447 -0.800 6.682 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 12 19 ATOM 19 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 20 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2637 REMARK Name = DCSD002945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.174 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.465 -0.809 6.666 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.410 -0.431 5.325 0.00 0.00 +0.018 A ATOM 7 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.084 A ATOM 8 C LIG 1 0.448 0.903 5.779 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -0.819 1.962 5.272 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 0.502 0.526 7.121 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.511 -0.330 7.564 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 12 19 ATOM 19 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 20 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2638 REMARK Name = DCSD002946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.172 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 11 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 13 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 17 ATOM 15 C LIG 1 2.441 -0.798 6.687 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.403 -0.431 5.342 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.107 A ATOM 18 C LIG 1 0.440 0.912 5.765 0.00 0.00 +0.154 A ATOM 19 C LIG 1 0.478 0.545 7.110 0.00 0.00 +0.038 A ATOM 20 C LIG 1 1.479 -0.310 7.571 0.00 0.00 +0.003 A BRANCH 18 21 ATOM 21 O LIG 1 -0.547 1.748 5.334 0.00 0.00 -0.470 OA ATOM 22 C LIG 1 -1.755 1.143 4.878 0.00 0.00 +0.253 C ENDBRANCH 18 21 ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 2639 REMARK Name = DCSD002947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.103 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.248 0.384 2.509 0.00 0.00 +0.288 C ATOM 9 O LIG 1 3.191 -0.387 2.670 0.00 0.00 -0.267 OA ATOM 10 N LIG 1 1.409 0.763 3.530 0.00 0.00 -0.084 N ATOM 11 H LIG 1 1.518 0.442 4.486 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.643 1.394 3.316 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 7 13 ATOM 13 C LIG 1 2.486 2.256 0.653 0.00 0.00 +0.179 C ATOM 14 O LIG 1 1.748 3.196 0.355 0.00 0.00 -0.291 OA ATOM 15 C LIG 1 3.983 2.394 0.517 0.00 0.00 +0.077 C ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 2640 REMARK Name = DCSD002948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.925 2.445 1.308 0.00 0.00 +0.177 C ATOM 3 O LIG 1 1.170 3.215 0.738 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 3.025 2.843 2.263 0.00 0.00 +0.077 C ATOM 5 C LIG 1 3.701 1.534 2.722 0.00 0.00 +0.077 C ATOM 6 C LIG 1 2.975 0.409 2.022 0.00 0.00 +0.177 C ATOM 7 O LIG 1 3.230 -0.777 2.139 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 9 S LIG 1 1.102 -1.469 0.453 0.00 0.00 -0.107 S ATOM 10 C LIG 1 1.170 -1.843 -1.322 0.00 0.00 +0.064 C ATOM 11 C LIG 1 0.036 -1.200 -2.114 0.00 0.00 +0.024 C ATOM 12 C LIG 1 0.118 0.323 -2.155 0.00 0.00 +0.064 C ATOM 13 S LIG 1 -0.143 1.096 -0.535 0.00 0.00 -0.107 S ENDROOT TORSDOF 0 ENDMDL MODEL 2641 REMARK Name = DCSD002949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.351 1.933 2.175 0.00 0.00 +0.177 C ATOM 3 O LIG 1 0.145 2.153 2.268 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 2.342 2.677 3.042 0.00 0.00 +0.070 C ATOM 5 C LIG 1 3.624 1.883 3.244 0.00 0.00 +0.016 C ATOM 6 C LIG 1 4.290 1.566 1.914 0.00 0.00 +0.070 C ATOM 7 C LIG 1 3.378 0.777 1.002 0.00 0.00 +0.177 C ATOM 8 O LIG 1 3.841 0.044 0.130 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 10 S LIG 1 1.684 -0.938 -0.680 0.00 0.00 -0.107 S ATOM 11 C LIG 1 0.832 -0.471 -2.212 0.00 0.00 +0.064 C ATOM 12 C LIG 1 -0.684 -0.399 -2.057 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -1.143 0.730 -1.139 0.00 0.00 +0.064 C ATOM 14 S LIG 1 -0.654 0.485 0.592 0.00 0.00 -0.107 S ENDROOT TORSDOF 0 ENDMDL MODEL 2642 REMARK Name = DCSD002950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.114 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.063 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.291 0.512 2.546 0.00 0.00 +0.184 C ATOM 9 O LIG 1 1.424 0.358 3.409 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.739 0.236 2.865 0.00 0.00 +0.078 C ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.455 2.192 0.675 0.00 0.00 +0.104 C ATOM 12 N LIG 1 2.904 3.184 0.273 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 2643 REMARK Name = DCSD002951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.195 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.088 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.104 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.104 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.470 2.246 0.634 0.00 0.00 +0.231 C ATOM 9 O LIG 1 1.764 3.185 0.281 0.00 0.00 -0.283 OA BRANCH 8 13 ATOM 10 C LIG 1 6.706 2.585 0.236 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.936 3.721 0.484 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.551 3.610 0.614 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.937 2.363 0.496 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.707 1.227 0.248 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.092 1.338 0.118 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 O LIG 1 2.300 0.548 2.424 0.00 0.00 -0.449 OA BRANCH 16 17 ATOM 17 C LIG 1 2.602 1.516 3.340 0.00 0.00 +0.145 A ATOM 18 C LIG 1 3.877 1.571 3.901 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.186 2.557 4.838 0.00 0.00 +0.003 A ATOM 20 C LIG 1 3.218 3.488 5.214 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.942 3.433 4.653 0.00 0.00 +0.003 A ATOM 22 C LIG 1 1.634 2.447 3.716 0.00 0.00 +0.037 A ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 2644 REMARK Name = DCSD002952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.802 3.440 0.865 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.469 2.234 0.647 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.666 2.219 -0.069 0.00 0.00 +0.003 A ATOM 11 C LIG 1 4.197 3.409 -0.566 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.530 4.614 -0.348 0.00 0.00 +0.139 A ATOM 13 C LIG 1 2.332 4.630 0.367 0.00 0.00 +0.037 A BRANCH 12 14 ATOM 14 O LIG 1 4.047 5.776 -0.833 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 5.275 5.688 -1.556 0.00 0.00 +0.253 C ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 1 16 ATOM 16 C LIG 1 2.279 0.505 2.552 0.00 0.00 +0.174 C ATOM 17 O LIG 1 1.408 0.357 3.411 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 3.724 0.227 2.881 0.00 0.00 +0.077 C ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 2645 REMARK Name = DCSD002953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ATOM 2 C LIG 1 3.375 0.799 0.981 0.00 0.00 +0.177 C ATOM 3 O LIG 1 3.834 0.007 0.159 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 4.295 1.590 1.885 0.00 0.00 +0.070 C ATOM 5 C LIG 1 3.696 2.918 2.379 0.00 0.00 +0.015 C ATOM 6 C LIG 1 4.655 3.532 3.418 0.00 0.00 +0.001 C ATOM 7 C LIG 1 3.554 3.921 1.217 0.00 0.00 +0.001 C ATOM 8 C LIG 1 2.338 2.666 3.055 0.00 0.00 +0.070 C ATOM 9 C LIG 1 1.351 1.914 2.188 0.00 0.00 +0.177 C ATOM 10 O LIG 1 0.140 2.045 2.360 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 12 S LIG 1 -0.651 0.547 0.530 0.00 0.00 -0.107 S ATOM 13 C LIG 1 -1.248 -1.156 0.715 0.00 0.00 +0.064 C ATOM 14 C LIG 1 -0.778 -2.081 -0.403 0.00 0.00 +0.024 C ATOM 15 C LIG 1 0.728 -2.321 -0.394 0.00 0.00 +0.064 C ATOM 16 S LIG 1 1.690 -0.833 -0.783 0.00 0.00 -0.107 S ENDROOT TORSDOF 0 ENDMDL MODEL 2646 REMARK Name = DCSD002954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 11 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 13 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 16 ATOM 15 C LIG 1 0.433 0.921 5.753 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.074 A ATOM 17 C LIG 1 2.397 -0.430 5.357 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.423 -0.787 6.705 0.00 0.00 +0.038 A ATOM 19 C LIG 1 1.453 -0.291 7.577 0.00 0.00 +0.139 A ATOM 20 C LIG 1 0.459 0.563 7.101 0.00 0.00 +0.038 A BRANCH 19 21 ATOM 21 O LIG 1 1.478 -0.640 8.892 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 0.458 -0.097 9.728 0.00 0.00 +0.253 C ENDBRANCH 19 21 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 2647 REMARK Name = DCSD002955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.085 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.227 0.533 2.568 0.00 0.00 +0.177 C ATOM 9 O LIG 1 1.325 0.415 3.398 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.654 0.216 2.936 0.00 0.00 +0.077 C ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.436 2.238 0.577 0.00 0.00 +0.199 C ATOM 12 O LIG 1 3.466 2.261 -0.090 0.00 0.00 -0.286 OA BRANCH 11 16 ATOM 13 C LIG 1 0.260 5.857 1.214 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.435 5.873 0.464 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.146 4.691 0.255 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.681 3.493 0.798 0.00 0.00 +0.039 A ATOM 17 C LIG 1 0.506 3.477 1.548 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.205 4.659 1.756 0.00 0.00 +0.000 A ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 2648 REMARK Name = DCSD002956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.265 0.471 2.545 0.00 0.00 +0.177 C ATOM 9 O LIG 1 2.800 -0.630 2.682 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 1.954 1.314 3.759 0.00 0.00 +0.077 C ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 C LIG 1 2.488 2.260 0.651 0.00 0.00 +0.177 C ATOM 12 O LIG 1 1.746 3.189 0.328 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 3.984 2.406 0.512 0.00 0.00 +0.077 C ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 2649 REMARK Name = DCSD002957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.059 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.122 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.492 2.257 0.663 0.00 0.00 +0.181 C ATOM 9 O LIG 1 1.757 3.188 0.332 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.990 2.390 0.534 0.00 0.00 +0.077 C ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 C LIG 1 2.184 0.422 2.530 0.00 0.00 +0.345 C ATOM 12 O LIG 1 3.088 -0.359 2.789 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 1.298 0.944 3.420 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 1.462 0.521 4.778 0.00 0.00 +0.209 C ATOM 15 C LIG 1 0.404 1.188 5.632 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 7 11 TORSDOF 4 ENDMDL MODEL 2650 REMARK Name = DCSD002958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.063 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.162 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.220 0.425 2.517 0.00 0.00 +0.349 C ATOM 9 O LIG 1 1.587 0.679 3.532 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.326 -0.362 2.435 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 3.772 -0.934 3.669 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 C LIG 1 2.446 2.235 0.601 0.00 0.00 +0.349 C ATOM 13 O LIG 1 1.759 3.183 0.250 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 3.799 2.141 0.503 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 4.458 3.276 -0.070 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 7 12 TORSDOF 4 ENDMDL MODEL 2651 REMARK Name = DCSD002959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.063 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.162 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.220 0.425 2.517 0.00 0.00 +0.349 C ATOM 9 O LIG 1 1.587 0.679 3.532 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.326 -0.362 2.435 0.00 0.00 -0.445 OA BRANCH 10 11 ATOM 11 C LIG 1 3.772 -0.934 3.669 0.00 0.00 +0.209 C ATOM 12 C LIG 1 5.003 -1.774 3.407 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 7 13 ATOM 13 C LIG 1 2.446 2.235 0.601 0.00 0.00 +0.349 C ATOM 14 O LIG 1 1.759 3.183 0.250 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 3.799 2.141 0.503 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 4.458 3.276 -0.070 0.00 0.00 +0.209 C ATOM 17 C LIG 1 5.948 3.014 -0.108 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 7 13 TORSDOF 6 ENDMDL MODEL 2652 REMARK Name = DCSD002960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.550 1.347 3.461 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.504 2.322 3.175 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 2.225 -0.836 2.678 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 0.614 1.260 0.961 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.095 1.791 -0.612 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -0.865 3.264 -0.160 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.956 2.977 0.866 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.408 2.582 2.234 0.00 0.00 +0.064 C ATOM 11 S LIG 1 -0.549 0.984 2.224 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.917 1.208 0.089 0.00 0.00 +0.179 C ATOM 13 O LIG 1 3.098 2.344 -0.352 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.724 0.048 -0.439 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 16 ATOM 15 C LIG 1 3.172 2.239 5.639 0.00 0.00 +0.020 A ATOM 16 C LIG 1 2.913 1.144 4.815 0.00 0.00 +0.074 A ATOM 17 C LIG 1 3.010 -0.151 5.324 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.366 -0.351 6.658 0.00 0.00 +0.038 A ATOM 19 C LIG 1 3.626 0.744 7.482 0.00 0.00 +0.139 A ATOM 20 C LIG 1 3.529 2.039 6.973 0.00 0.00 +0.038 A BRANCH 19 21 ATOM 21 O LIG 1 3.974 0.548 8.783 0.00 0.00 -0.475 OA BRANCH 21 22 ATOM 22 C LIG 1 3.454 -0.614 9.428 0.00 0.00 +0.205 C ATOM 23 C LIG 1 3.301 -0.331 10.907 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 2653 REMARK Name = DCSD002961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.070 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.121 -0.428 4.517 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.476 -1.924 4.945 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.291 -2.793 4.652 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 1.882 -1.039 -0.113 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.677 -1.940 0.596 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.635 -1.960 1.990 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.799 -1.080 2.676 0.00 0.00 +0.073 A ATOM 9 C LIG 1 1.003 -0.179 1.967 0.00 0.00 +0.017 A ATOM 10 C LIG 1 1.045 -0.159 0.573 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 2.145 -1.632 6.388 0.00 0.00 +0.122 C ATOM 12 C LIG 1 0.955 -2.340 6.966 0.00 0.00 +0.017 C ATOM 13 C LIG 1 2.341 -2.751 7.368 0.00 0.00 +0.017 C BRANCH 11 14 ATOM 14 C LIG 1 2.411 -0.259 6.879 0.00 0.00 +0.159 C ATOM 15 O LIG 1 1.512 0.452 7.324 0.00 0.00 -0.296 OA ATOM 16 C LIG 1 3.835 0.222 6.804 0.00 0.00 +0.073 C ENDBRANCH 11 14 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 2654 REMARK Name = DCSD002962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 2 H LIG 1 4.889 -2.242 0.447 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.026 -2.739 -1.361 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.098 -2.803 -2.160 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.086 -1.147 1.906 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 7 C LIG 1 1.677 -1.541 -0.017 0.00 0.00 +0.020 A ATOM 8 C LIG 1 0.598 -0.968 0.657 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.007 -0.574 2.579 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -0.050 0.549 3.936 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 5.393 -3.265 -1.721 0.00 0.00 +0.122 C ATOM 14 C LIG 1 5.704 -4.675 -1.313 0.00 0.00 +0.017 C ATOM 15 C LIG 1 5.450 -4.349 -2.756 0.00 0.00 +0.017 C BRANCH 13 16 ATOM 16 C LIG 1 6.517 -2.299 -1.702 0.00 0.00 +0.159 C ATOM 17 O LIG 1 7.490 -2.455 -0.966 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 6.408 -1.116 -2.626 0.00 0.00 +0.073 C ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2655 REMARK Name = DCSD002963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 6.555 -3.344 5.609 0.00 0.00 -0.176 N ATOM 2 H LIG 1 6.883 -4.298 5.420 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.903 -2.706 4.547 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.432 -1.573 4.533 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 6.647 -1.039 8.485 0.00 0.00 +0.002 A ATOM 6 C LIG 1 6.396 -1.553 7.213 0.00 0.00 +0.020 A ATOM 7 C LIG 1 6.814 -2.844 6.887 0.00 0.00 +0.107 A ATOM 8 C LIG 1 7.483 -3.620 7.833 0.00 0.00 +0.154 A ATOM 9 C LIG 1 7.734 -3.105 9.105 0.00 0.00 +0.038 A ATOM 10 C LIG 1 7.316 -1.815 9.431 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 7.900 -4.883 7.535 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 9.209 -5.020 6.987 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 5.825 -3.590 3.328 0.00 0.00 +0.122 C ATOM 14 C LIG 1 4.701 -3.325 2.370 0.00 0.00 +0.017 C ATOM 15 C LIG 1 4.665 -4.539 3.251 0.00 0.00 +0.017 C BRANCH 13 16 ATOM 16 C LIG 1 7.106 -4.053 2.744 0.00 0.00 +0.159 C ATOM 17 O LIG 1 7.379 -5.249 2.653 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 8.058 -2.988 2.270 0.00 0.00 +0.073 C ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2656 REMARK Name = DCSD002964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 2 H LIG 1 4.890 -2.239 0.446 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.026 -2.739 -1.360 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.097 -2.805 -2.159 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.086 -1.148 1.906 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.073 A ATOM 7 C LIG 1 1.676 -1.546 -0.015 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.597 -0.975 0.660 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.762 -0.490 1.957 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -0.570 0.215 2.789 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 2.007 -0.577 2.580 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 5.394 -3.262 -1.722 0.00 0.00 +0.122 C ATOM 13 C LIG 1 5.708 -4.672 -1.314 0.00 0.00 +0.017 C ATOM 14 C LIG 1 5.452 -4.348 -2.756 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 6.516 -2.294 -1.705 0.00 0.00 +0.159 C ATOM 16 O LIG 1 7.490 -2.448 -0.970 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 6.403 -1.112 -2.629 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2657 REMARK Name = DCSD002965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.933 -2.256 2.694 0.00 0.00 -0.178 N ATOM 2 H LIG 1 4.048 -1.979 3.674 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.855 -3.193 2.214 0.00 0.00 +0.251 C ATOM 4 O LIG 1 4.918 -3.667 1.084 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.631 -1.411 -0.053 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.675 -1.995 0.665 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.877 -1.653 2.003 0.00 0.00 +0.084 A ATOM 8 C LIG 1 2.036 -0.729 2.621 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 2.252 -0.274 4.274 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 0.992 -0.146 1.903 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.790 -0.487 0.566 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 5.842 -3.599 3.279 0.00 0.00 +0.122 C ATOM 13 C LIG 1 5.432 -4.718 4.191 0.00 0.00 +0.017 C ATOM 14 C LIG 1 6.474 -4.952 3.137 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 6.681 -2.529 3.868 0.00 0.00 +0.159 C ATOM 16 O LIG 1 6.650 -2.273 5.071 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 7.571 -1.768 2.922 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2658 REMARK Name = DCSD002966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.739 -1.090 4.072 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.097 -0.416 4.503 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.447 -1.907 4.960 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.267 -2.777 4.683 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.949 -1.088 -0.110 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.096 -0.196 0.540 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.021 -0.191 1.933 0.00 0.00 -0.006 A ATOM 8 C LIG 1 0.099 0.775 2.602 0.00 0.00 +0.032 C ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.069 A ATOM 10 C LIG 1 2.653 -1.971 2.026 0.00 0.00 +0.016 A ATOM 11 C LIG 1 2.728 -1.975 0.633 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 2.096 -1.606 6.396 0.00 0.00 +0.122 C ATOM 13 C LIG 1 0.899 -2.311 6.962 0.00 0.00 +0.017 C ATOM 14 C LIG 1 2.280 -2.718 7.386 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 2.354 -0.230 6.881 0.00 0.00 +0.159 C ATOM 16 O LIG 1 1.448 0.484 7.309 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 3.779 0.252 6.823 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2659 REMARK Name = DCSD002967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.900 0.735 2.086 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.704 -0.103 3.962 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -0.163 -0.816 4.800 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 2.075 -0.743 -0.057 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.688 -1.945 1.947 0.00 0.00 -0.003 A ATOM 9 C LIG 1 1.609 -1.372 2.620 0.00 0.00 +0.016 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 11 C LIG 1 0.997 -0.170 0.616 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -1.930 0.704 4.308 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -3.260 0.077 4.005 0.00 0.00 +0.017 C ATOM 14 C LIG 1 -2.788 0.186 5.425 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 -1.836 2.175 4.165 0.00 0.00 +0.159 C ATOM 16 O LIG 1 -2.576 2.799 3.405 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 -0.788 2.870 4.992 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2660 REMARK Name = DCSD002968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.701 2.746 3.190 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.234 2.580 4.088 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.090 1.599 2.488 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -3.655 1.544 1.401 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -3.676 5.704 1.219 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -3.226 6.737 2.040 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -3.419 8.157 1.625 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -2.598 6.443 3.251 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -2.420 5.116 3.639 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -1.747 4.830 4.943 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -2.870 4.082 2.818 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -3.498 4.376 1.608 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -2.725 0.339 3.232 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -3.554 -0.879 2.948 0.00 0.00 +0.017 C ATOM 15 C LIG 1 -3.708 -0.154 4.253 0.00 0.00 +0.017 C BRANCH 13 16 ATOM 16 C LIG 1 -1.289 0.118 3.527 0.00 0.00 +0.159 C ATOM 17 O LIG 1 -0.877 0.009 4.680 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 -0.361 0.037 2.345 0.00 0.00 +0.073 C ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2661 REMARK Name = DCSD002969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 2 H LIG 1 3.974 -2.157 -1.091 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.122 -2.842 0.482 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.371 -3.023 1.669 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.645 -0.494 3.871 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -2.130 -0.304 4.095 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 6.066 -3.328 -0.589 0.00 0.00 +0.122 C ATOM 15 C LIG 1 7.080 -2.344 -1.094 0.00 0.00 +0.017 C ATOM 16 C LIG 1 7.509 -3.474 -0.204 0.00 0.00 +0.017 C BRANCH 14 17 ATOM 17 C LIG 1 5.534 -4.304 -1.569 0.00 0.00 +0.159 C ATOM 18 O LIG 1 5.508 -4.060 -2.774 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 5.025 -5.608 -1.016 0.00 0.00 +0.073 C ENDBRANCH 14 17 ENDBRANCH 3 14 TORSDOF 5 ENDMDL MODEL 2662 REMARK Name = DCSD002970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.093 -0.150 -2.804 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.533 -1.011 -2.486 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.760 0.492 -1.915 0.00 0.00 +0.251 C ATOM 4 O LIG 1 1.387 1.533 -2.086 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -1.648 -0.114 -6.172 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.100 1.053 -6.705 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.458 1.479 -8.089 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.219 1.821 -5.944 0.00 0.00 -0.003 A ATOM 9 C LIG 1 0.115 1.421 -4.650 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -0.432 0.255 -4.117 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -1.314 -0.513 -4.878 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 0.854 -0.249 -0.636 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -0.195 0.047 0.396 0.00 0.00 +0.017 C ATOM 14 C LIG 1 1.207 0.549 0.585 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 1.370 -1.663 -0.695 0.00 0.00 +0.158 C ATOM 16 O LIG 1 0.680 -2.607 -0.312 0.00 0.00 -0.296 OA BRANCH 15 17 ATOM 17 C LIG 1 2.772 -1.840 -1.248 0.00 0.00 +0.065 C ATOM 18 C LIG 1 3.223 -3.290 -1.245 0.00 0.00 +0.008 C ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2663 REMARK Name = DCSD002971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.611 -4.403 2.700 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.828 -4.306 1.325 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.404 -3.174 0.630 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 11 16 ATOM 16 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 17 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 11 16 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 2664 REMARK Name = DCSD002972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.737 -2.775 -2.934 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.931 -3.302 -0.718 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -4.638 -4.504 -0.747 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.394 -4.842 -1.869 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.443 -3.978 -2.963 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -6.083 -6.016 -1.898 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -6.835 -6.298 -3.076 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 15 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 13 18 ATOM 18 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 19 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2665 REMARK Name = DCSD002973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.622 -4.498 -0.725 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.921 -3.292 -0.710 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -4.740 -2.789 -2.927 0.00 0.00 +0.154 A ATOM 9 C LIG 1 -5.441 -3.995 -2.942 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -5.382 -4.850 -1.840 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -4.811 -1.969 -4.013 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 -5.856 -0.999 -4.024 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 15 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 13 18 ATOM 18 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 19 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2666 REMARK Name = DCSD002974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 7 C LIG 1 -3.403 -3.174 0.630 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.827 -4.307 1.324 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.611 -4.403 2.699 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -4.134 -5.801 3.556 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2667 REMARK Name = DCSD002975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.178 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.837 -4.301 1.264 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.400 -3.155 0.600 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -2.562 -2.266 2.684 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -1.781 -1.028 3.603 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.999 -3.412 3.349 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.636 -4.430 2.639 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2668 REMARK Name = DCSD002976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.626 -4.419 2.663 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -2.988 -3.394 3.361 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.556 -2.253 2.684 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -1.875 -1.171 3.457 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -3.402 -3.163 0.612 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -3.833 -4.303 1.289 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2669 REMARK Name = DCSD002977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -2.972 -3.367 3.379 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -3.612 -4.403 2.699 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -4.066 -5.614 3.441 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -3.828 -4.306 1.324 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -3.404 -3.173 0.629 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2670 REMARK Name = DCSD002978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -4.618 -4.495 -0.718 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -5.380 -4.851 -1.831 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -6.130 -6.140 -1.841 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -5.442 -4.000 -2.935 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -4.742 -2.793 -2.925 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -4.829 -1.899 -4.119 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -3.919 -3.289 -0.708 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 15 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 13 18 ATOM 18 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 19 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2671 REMARK Name = DCSD002979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.737 -2.775 -2.934 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.931 -3.302 -0.718 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -4.638 -4.504 -0.747 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.394 -4.842 -1.869 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.443 -3.978 -2.963 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -6.083 -6.016 -1.898 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -7.284 -6.045 -2.668 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -8.238 -7.047 -2.055 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 15 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 16 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 17 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 14 19 ATOM 19 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 20 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 21 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 14 19 ENDBRANCH 3 14 TORSDOF 5 ENDMDL MODEL 2672 REMARK Name = DCSD002980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.034 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.770 -1.111 4.168 0.00 0.00 +0.034 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.135 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.036 -2.224 -0.089 0.00 0.00 +0.145 A ATOM 9 O LIG 1 3.982 -2.151 -1.445 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 5.105 -2.755 -1.912 0.00 0.00 +0.187 A ATOM 11 C LIG 1 5.876 -3.214 -0.870 0.00 0.00 +0.044 A ATOM 12 C LIG 1 5.182 -2.869 0.314 0.00 0.00 +0.041 A BRANCH 10 13 ATOM 13 C LIG 1 5.293 -2.813 -3.322 0.00 0.00 +0.271 C ATOM 14 O LIG 1 4.491 -2.344 -4.160 0.00 0.00 -0.280 OA ENDBRANCH 10 13 ENDBRANCH 2 8 BRANCH 6 15 ATOM 15 O LIG 1 -0.296 0.082 2.597 0.00 0.00 -0.472 OA ATOM 16 C LIG 1 -1.310 0.667 1.782 0.00 0.00 +0.253 C ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 2673 REMARK Name = DCSD002981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.224 -0.089 0.00 0.00 +0.145 A ATOM 8 O LIG 1 3.982 -2.150 -1.445 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 5.106 -2.754 -1.912 0.00 0.00 +0.187 A ATOM 10 C LIG 1 5.877 -3.213 -0.869 0.00 0.00 +0.044 A ATOM 11 C LIG 1 5.182 -2.869 0.315 0.00 0.00 +0.041 A BRANCH 9 12 ATOM 12 C LIG 1 5.295 -2.812 -3.321 0.00 0.00 +0.271 C ATOM 13 O LIG 1 4.492 -2.343 -4.160 0.00 0.00 -0.280 OA ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 4 14 ATOM 14 C LIG 1 1.770 -1.110 4.149 0.00 0.00 +0.391 C ATOM 15 O LIG 1 0.769 -0.577 4.758 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 2.746 -1.668 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 14 BRANCH 5 17 ATOM 17 O LIG 1 -0.298 0.081 2.595 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -1.310 0.666 1.778 0.00 0.00 +0.253 C ENDBRANCH 5 17 TORSDOF 4 ENDMDL MODEL 2674 REMARK Name = DCSD002982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.145 A ATOM 9 O LIG 1 4.992 -2.776 0.705 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 5.945 -3.275 -0.125 0.00 0.00 +0.187 A ATOM 11 C LIG 1 5.609 -3.047 -1.439 0.00 0.00 +0.044 A ATOM 12 C LIG 1 4.370 -2.363 -1.415 0.00 0.00 +0.041 A BRANCH 10 13 ATOM 13 C LIG 1 7.071 -3.916 0.463 0.00 0.00 +0.271 C ATOM 14 O LIG 1 7.242 -4.050 1.696 0.00 0.00 -0.280 OA ENDBRANCH 10 13 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2675 REMARK Name = DCSD002983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.030 A ATOM 9 S LIG 1 4.360 -3.890 0.131 0.00 0.00 -0.084 S ATOM 10 C LIG 1 5.705 -3.825 -0.926 0.00 0.00 +0.072 A ATOM 11 C LIG 1 5.901 -2.559 -1.434 0.00 0.00 +0.010 A ATOM 12 C LIG 1 4.935 -1.631 -0.949 0.00 0.00 +0.007 A BRANCH 10 13 ATOM 13 C LIG 1 6.455 -5.013 -1.172 0.00 0.00 +0.241 C ATOM 14 O LIG 1 7.450 -5.072 -1.925 0.00 0.00 -0.283 OA ENDBRANCH 10 13 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2676 REMARK Name = DCSD002984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.846 -0.279 3.627 0.00 0.00 +0.147 A ATOM 2 O LIG 1 2.989 -0.887 4.834 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 4.161 -0.441 5.358 0.00 0.00 +0.187 A ATOM 4 C LIG 1 4.767 0.447 4.499 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.913 0.552 3.375 0.00 0.00 +0.041 A ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 8 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 9 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.102 A ATOM 10 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.054 A ATOM 11 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 4.550 -0.933 6.635 0.00 0.00 +0.271 C ATOM 13 O LIG 1 5.602 -0.603 7.227 0.00 0.00 -0.280 OA ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2677 REMARK Name = DCSD002985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -0.376 0.120 2.711 0.00 0.00 +0.031 C ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.032 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.134 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 7 C LIG 1 4.067 -2.242 -0.129 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -1.133 -0.317 -1.160 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -0.254 0.147 -0.208 0.00 0.00 +0.145 A ATOM 11 O LIG 1 -0.462 1.468 0.030 0.00 0.00 -0.450 OA ATOM 12 C LIG 1 -1.484 1.853 -0.778 0.00 0.00 +0.187 A ATOM 13 C LIG 1 -1.932 0.792 -1.530 0.00 0.00 +0.044 A BRANCH 12 14 ATOM 14 C LIG 1 -1.903 3.212 -0.721 0.00 0.00 +0.271 C ATOM 15 O LIG 1 -1.392 4.077 0.026 0.00 0.00 -0.280 OA ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 5 16 ATOM 16 O LIG 1 3.881 -2.230 2.721 0.00 0.00 -0.472 OA ATOM 17 C LIG 1 4.973 -1.395 3.099 0.00 0.00 +0.253 C ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 2678 REMARK Name = DCSD002986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.159 0.841 -2.558 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.077 0.590 -1.748 0.00 0.00 +0.146 A ATOM 3 O LIG 1 0.916 0.774 -2.430 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 1.262 1.148 -3.690 0.00 0.00 +0.187 A ATOM 5 C LIG 1 2.630 1.204 -3.819 0.00 0.00 +0.044 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.215 1.407 -4.619 0.00 0.00 +0.271 C ATOM 7 O LIG 1 0.398 1.758 -5.806 0.00 0.00 -0.280 OA ENDBRANCH 4 6 BRANCH 2 8 ATOM 8 C LIG 1 2.097 0.175 -0.334 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.005 -0.079 0.401 0.00 0.00 +0.085 C BRANCH 9 10 ATOM 10 C LIG 1 1.156 -0.500 1.812 0.00 0.00 +0.342 C ATOM 11 O LIG 1 2.217 -0.644 2.398 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.091 -0.689 2.321 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -0.141 -1.101 3.691 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 2 8 TORSDOF 4 ENDMDL MODEL 2679 REMARK Name = DCSD002987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.736 3.484 -5.369 0.00 0.00 +0.255 C ATOM 2 O LIG 1 -0.457 3.531 -5.636 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.331 2.860 -4.291 0.00 0.00 -0.213 N ATOM 4 C LIG 1 2.705 3.024 -4.329 0.00 0.00 +0.329 C ATOM 5 O LIG 1 3.531 2.601 -3.530 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 2.991 3.778 -5.470 0.00 0.00 -0.178 N ATOM 7 H LIG 1 3.931 4.048 -5.745 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.813 4.130 -6.212 0.00 0.00 +0.202 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 0.598 2.130 -3.259 0.00 0.00 +0.084 C ATOM 10 C LIG 1 0.824 2.789 -1.894 0.00 0.00 +0.020 C ATOM 11 C LIG 1 0.134 2.008 -0.777 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.564 0.544 -0.766 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.351 -0.116 -2.126 0.00 0.00 +0.002 C ATOM 14 C LIG 1 1.041 0.663 -3.244 0.00 0.00 +0.020 C ENDBRANCH 3 9 TORSDOF 1 ENDMDL MODEL 2680 REMARK Name = DCSD002988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.064 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 F LIG 1 3.865 -2.221 2.710 0.00 0.00 -0.202 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.201 A ATOM 6 F LIG 1 1.763 -1.103 4.015 0.00 0.00 -0.199 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.168 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.033 -2.225 -0.092 0.00 0.00 +0.148 A ATOM 10 O LIG 1 4.340 -1.657 -1.288 0.00 0.00 -0.450 OA ATOM 11 C LIG 1 5.400 -2.346 -1.786 0.00 0.00 +0.187 A ATOM 12 C LIG 1 5.773 -3.349 -0.921 0.00 0.00 +0.044 A ATOM 13 C LIG 1 4.886 -3.270 0.179 0.00 0.00 +0.041 A BRANCH 11 14 ATOM 14 C LIG 1 5.923 -1.945 -3.047 0.00 0.00 +0.271 C ATOM 15 O LIG 1 6.894 -2.494 -3.615 0.00 0.00 -0.280 OA ENDBRANCH 11 14 ENDBRANCH 2 9 BRANCH 7 16 ATOM 16 O LIG 1 -0.289 0.077 2.610 0.00 0.00 -0.473 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.935 1.180 1.977 0.00 0.00 +0.206 C ATOM 18 C LIG 1 -1.515 2.089 3.040 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 2681 REMARK Name = DCSD002989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.446 1.185 1.124 0.00 0.00 +0.202 A ATOM 2 N LIG 1 0.510 2.095 0.651 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 -0.504 1.706 -0.069 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -0.575 0.253 -0.337 0.00 0.00 +0.152 A ATOM 5 N LIG 1 -1.480 -0.371 -1.023 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -1.031 -1.792 -0.947 0.00 0.00 +0.180 C ATOM 7 N LIG 1 0.213 -1.817 -0.138 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.468 -0.619 0.211 0.00 0.00 +0.168 A ATOM 9 N LIG 1 1.483 -0.108 0.952 0.00 0.00 -0.205 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -1.479 2.512 -0.583 0.00 0.00 -0.105 N ATOM 11 H LIG 1 -1.431 3.491 -0.403 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.206 2.095 -1.121 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 C LIG 1 0.950 -3.045 0.159 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 C LIG 1 0.394 -3.653 1.430 0.00 0.00 +0.167 C BRANCH 14 15 ATOM 15 O LIG 1 0.576 -2.740 2.504 0.00 0.00 -0.344 OA BRANCH 15 16 ATOM 16 C LIG 1 0.069 -3.266 3.721 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 P LIG 1 0.466 -1.967 4.984 0.00 0.00 +0.147 P ATOM 18 O LIG 1 1.984 -1.865 4.897 0.00 0.00 -0.458 OA ATOM 19 O LIG 1 -0.305 -0.755 4.474 0.00 0.00 -0.355 OA ATOM 20 O LIG 1 -0.074 -2.591 6.265 0.00 0.00 -0.355 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 6 ENDMDL MODEL 2682 REMARK Name = DCSD002990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.114 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -0.389 0.130 2.676 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.053 -2.232 -0.120 0.00 0.00 +0.391 C ATOM 9 O LIG 1 5.002 -2.777 0.556 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 4.052 -2.191 -1.406 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 O LIG 1 3.880 -2.229 2.724 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.753 -2.205 4.144 0.00 0.00 +0.253 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2683 REMARK Name = DCSD002991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.890 -0.270 0.595 0.00 0.00 +0.360 A ATOM 2 C LIG 1 1.120 0.284 -0.752 0.00 0.00 +0.352 A ATOM 3 O LIG 1 2.240 0.447 -1.223 0.00 0.00 -0.258 OA ATOM 4 N LIG 1 -0.062 0.589 -1.400 0.00 0.00 -0.167 N ATOM 5 H LIG 1 -0.009 0.980 -2.336 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.320 0.388 -0.843 0.00 0.00 +0.259 A ATOM 7 N LIG 1 -1.477 -0.107 0.354 0.00 0.00 -0.209 NA ATOM 8 C LIG 1 -0.349 -0.439 1.083 0.00 0.00 +0.136 A ATOM 9 C LIG 1 -0.674 -0.977 2.454 0.00 0.00 +0.059 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.015 -0.661 1.368 0.00 0.00 +0.087 N ATOM 11 O LIG 1 2.417 -1.825 1.219 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 2.498 0.194 2.125 0.00 0.00 -0.576 OA ENDBRANCH 1 10 BRANCH 6 13 ATOM 13 N LIG 1 -2.381 0.745 -1.633 0.00 0.00 -0.086 N ATOM 14 H LIG 1 -2.193 1.117 -2.535 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.299 0.619 -1.274 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 2684 REMARK Name = DCSD002992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.077 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.283 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.067 A ATOM 7 C LIG 1 0.107 -0.015 -0.394 0.00 0.00 +0.052 C ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -2.635 -1.173 3.329 0.00 0.00 -0.086 N ATOM 9 H LIG 1 -2.884 -1.067 4.291 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -3.207 -1.694 2.697 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 O LIG 1 0.964 1.704 4.062 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 1.689 2.132 3.584 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2685 REMARK Name = DCSD002993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.152 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.010 -2.209 -0.102 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.943 -3.415 -0.435 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 5.003 -1.494 -0.374 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.958 -2.273 2.793 0.00 0.00 +0.394 C ATOM 11 O LIG 1 4.954 -1.544 3.155 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.864 -3.521 3.091 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.813 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2686 REMARK Name = DCSD002995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.109 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.224 NA ATOM 5 CA LIG 1 0.226 0.940 3.197 0.00 0.00 +0.170 A ATOM 6 C LIG 1 -2.698 -1.212 3.357 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.078 A ATOM 8 BR LIG 1 2.057 1.819 1.139 0.00 0.00 -0.046 Br ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 0.998 1.752 4.159 0.00 0.00 +0.406 C ATOM 10 OXT LIG 1 0.653 2.977 4.345 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.984 1.204 4.774 0.00 0.00 -0.239 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 2687 REMARK Name = DCSD002996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.068 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.143 A ATOM 3 CL LIG 1 1.112 1.878 4.327 0.00 0.00 -0.061 Cl ATOM