MODEL 1 REMARK VINA RESULT: -6.9 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -4.400 -3.063 0.878 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.698 -3.092 -0.547 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.492 -1.821 -0.928 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.789 -1.281 0.417 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -5.132 -2.022 1.387 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.511 -4.362 -0.822 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -3.363 -3.154 -1.293 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -6.555 -0.178 0.757 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.225 -1.695 2.729 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.645 0.174 2.106 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.974 -0.572 3.089 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.491 -2.473 3.647 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.501 -2.195 5.008 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.431 -2.389 5.782 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.333 -1.649 5.467 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -2.129 -1.405 4.715 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -3.349 -1.434 6.455 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -6.8 0.929 1.415 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -4.518 -3.271 1.007 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.587 -3.273 -0.448 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.199 -1.938 -0.931 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.660 -1.376 0.357 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -5.231 -2.171 1.408 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.450 -4.468 -0.866 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -3.160 -3.449 -0.973 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -6.373 -0.211 0.588 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.507 -1.838 2.723 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.647 0.146 1.910 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.207 -0.656 2.976 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.998 -2.678 3.735 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.247 -2.173 4.789 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.132 -1.671 4.711 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.865 -2.279 6.005 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.186 -2.788 6.272 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.310 -1.925 6.773 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -6.6 1.976 3.448 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -5.848 -2.200 2.231 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.379 -2.209 0.852 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.835 -2.282 0.839 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.547 -2.058 2.272 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.726 -2.034 3.000 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.884 -0.925 0.185 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.995 -3.432 0.167 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -2.318 -1.928 2.898 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.721 -1.870 4.375 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -2.296 -1.778 4.287 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -3.490 -1.760 5.027 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.960 -1.901 5.045 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.181 -2.741 6.129 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.348 -3.093 6.956 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.470 -3.188 6.226 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -8.583 -2.835 5.381 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -7.624 -3.812 7.007 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -6.5 2.057 4.779 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -4.886 -2.816 3.392 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.781 -1.961 4.566 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.561 -0.651 4.315 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.851 -0.787 2.871 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -5.455 -2.036 2.418 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -3.292 -1.688 4.805 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.367 -2.735 5.749 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -6.466 0.118 2.022 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.649 -2.420 1.103 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.683 -0.261 0.695 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.288 -1.529 0.237 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.257 -3.723 0.734 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.148 -4.100 -0.599 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -6.036 -4.580 -1.293 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.903 -3.895 -1.129 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -2.765 -3.294 -0.479 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -3.822 -4.184 -2.094 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -6.4 2.178 4.856 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -4.991 -2.823 2.962 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.930 -2.151 4.253 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.685 -0.805 4.162 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.909 -0.724 2.702 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -5.506 -1.901 2.090 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -3.451 -1.941 4.594 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.578 -3.079 5.283 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -6.476 0.305 1.969 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.645 -2.086 0.725 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.636 0.127 0.593 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.234 -1.068 -0.028 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.250 -3.328 0.187 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.083 -3.461 -0.555 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.161 -2.656 -0.610 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.018 -4.623 -1.275 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.977 -5.698 -1.286 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -3.174 -4.711 -1.826 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -6.3 1.729 3.120 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -6.289 -1.199 1.362 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -6.711 -1.078 -0.027 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.600 -1.631 -0.948 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -4.505 -1.804 0.031 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.966 -1.555 1.314 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.975 0.407 -0.300 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -8.007 -1.877 -0.182 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.197 -2.200 -0.194 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.136 -1.682 2.415 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -2.351 -2.347 0.908 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -2.819 -2.102 2.210 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.694 -1.453 3.689 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.002 -1.762 4.853 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -2.841 -1.464 5.109 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.740 -2.472 5.761 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.124 -2.857 5.651 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.229 -2.708 6.601 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -5.9 1.598 1.845 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -5.167 -2.587 1.661 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.653 -2.307 0.317 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -7.039 -1.627 0.407 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -7.329 -1.808 1.847 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.226 -2.342 2.495 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.733 -3.641 -0.432 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.631 -1.389 -0.358 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -8.478 -1.478 2.546 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.236 -2.576 3.859 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -8.498 -1.694 3.926 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -7.378 -2.229 4.585 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.059 -3.081 4.448 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.647 -2.679 5.712 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.160 -2.997 6.778 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.562 -1.846 5.698 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -2.805 -1.416 4.550 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -3.274 -1.543 6.619 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -5.6 2.425 4.797 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -5.001 -2.405 3.025 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.976 -1.859 3.958 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -7.318 -1.638 3.223 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -6.895 -1.867 1.824 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -5.582 -2.309 1.787 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.410 -0.540 4.495 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -6.131 -2.865 5.100 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.638 -1.736 0.662 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.962 -2.625 0.590 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -7.031 -2.066 -0.552 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.702 -2.520 -0.590 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -3.639 -3.108 0.643 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -2.649 -2.613 -0.198 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -2.160 -1.490 -0.161 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -2.224 -3.512 -1.137 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -2.646 -4.882 -1.289 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -1.515 -3.144 -1.757 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -5.6 2.598 4.506 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 -7.085 -3.264 5.411 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -8.519 -3.145 5.634 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -9.157 -2.380 4.452 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -7.941 -1.908 3.754 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.810 -2.455 4.340 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -8.719 -2.396 6.956 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -9.085 -4.562 5.744 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.844 -1.086 2.644 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.544 -2.191 3.846 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.574 -0.823 2.124 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.427 -1.381 2.713 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.450 -2.820 4.473 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -3.817 -2.254 5.573 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.202 -2.299 6.735 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -2.660 -1.592 5.262 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -2.035 -1.487 3.968 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -2.210 -1.169 6.062 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL