MODEL 1 REMARK VINA RESULT: -4.1 0.000 0.000 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 4.962 -4.307 10.458 0.00 0.00 0.104 N ATOM 2 H UNL d 1 5.034 -5.129 9.839 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.366 -3.869 10.704 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 7.506 -4.944 9.823 0.00 0.00 0.264 P ATOM 5 O UNL d 1 7.300 -5.068 8.348 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 8.945 -4.385 10.246 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 9.143 -4.540 11.189 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 7.457 -6.343 10.608 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 7.754 -7.097 10.064 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 4.322 -3.198 9.677 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 4.041 -3.599 8.236 0.00 0.00 0.168 C ATOM 12 O UNL d 1 2.953 -3.966 7.823 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 5.148 -3.550 7.458 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 4.931 -3.052 6.641 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -4.0 0.285 1.750 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 4.853 -4.295 10.368 0.00 0.00 0.104 N ATOM 2 H UNL d 1 5.040 -5.108 9.762 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.179 -3.651 10.592 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 7.495 -4.767 10.088 0.00 0.00 0.264 P ATOM 5 O UNL d 1 8.892 -4.323 10.374 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 7.087 -6.155 10.773 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 6.258 -6.521 10.410 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 7.213 -5.076 8.537 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 7.285 -6.024 8.317 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 4.051 -3.307 9.575 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 4.165 -3.545 8.076 0.00 0.00 0.168 C ATOM 12 O UNL d 1 5.218 -3.549 7.458 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 2.960 -3.710 7.482 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 3.092 -4.199 6.642 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -4.0 0.185 1.413 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 4.922 -4.243 10.430 0.00 0.00 0.104 N ATOM 2 H UNL d 1 5.069 -5.048 9.802 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.279 -3.681 10.682 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 7.532 -4.784 10.017 0.00 0.00 0.264 P ATOM 5 O UNL d 1 8.955 -4.373 10.213 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 7.158 -6.202 10.660 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 7.598 -6.349 11.519 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 7.124 -5.007 8.480 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 7.547 -4.369 7.876 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 4.181 -3.190 9.663 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 3.974 -3.579 8.206 0.00 0.00 0.168 C ATOM 12 O UNL d 1 2.937 -4.039 7.757 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 5.088 -3.404 7.458 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 5.378 -2.471 7.547 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.8 2.859 4.308 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 5.698 -3.566 11.363 0.00 0.00 0.104 N ATOM 2 H UNL d 1 6.399 -3.905 12.040 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.895 -4.393 10.139 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 4.925 -3.720 8.783 0.00 0.00 0.264 P ATOM 5 O UNL d 1 3.495 -4.147 8.710 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 5.139 -2.140 8.923 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 6.082 -1.887 8.895 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 5.771 -4.047 7.458 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 5.223 -4.070 6.651 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 4.341 -3.930 11.886 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 4.395 -4.439 13.320 0.00 0.00 0.168 C ATOM 12 O UNL d 1 4.808 -3.788 14.266 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 3.977 -5.721 13.432 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 4.162 -6.028 14.345 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.8 1.833 4.066 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 6.399 -3.750 10.265 0.00 0.00 0.104 N ATOM 2 H UNL d 1 6.691 -3.348 9.361 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 4.952 -4.074 10.109 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 4.397 -3.618 8.461 0.00 0.00 0.264 P ATOM 5 O UNL d 1 2.966 -3.902 8.137 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 4.810 -2.076 8.344 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 5.656 -1.882 8.790 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 5.442 -4.312 7.458 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 6.367 -4.056 7.633 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 7.096 -5.068 10.428 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 7.966 -5.410 9.227 0.00 0.00 0.168 C ATOM 12 O UNL d 1 7.999 -4.762 8.194 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.674 -6.550 9.407 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.067 -7.242 9.747 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.6 2.402 3.493 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 5.811 -3.492 10.919 0.00 0.00 0.104 N ATOM 2 H UNL d 1 6.512 -3.854 11.584 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.062 -4.217 9.642 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 7.643 -5.071 9.722 0.00 0.00 0.264 P ATOM 5 O UNL d 1 8.832 -4.239 10.076 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 7.359 -6.283 10.729 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 7.085 -5.976 11.614 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 7.778 -5.839 8.319 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 7.032 -6.442 8.140 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 4.460 -3.943 11.385 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 4.468 -4.371 12.845 0.00 0.00 0.168 C ATOM 12 O UNL d 1 4.862 -3.673 13.765 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 4.030 -5.640 13.017 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 4.061 -6.099 12.150 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.6 1.895 4.114 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 6.525 -3.927 10.326 0.00 0.00 0.104 N ATOM 2 H UNL d 1 6.866 -3.439 9.484 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.071 -4.156 10.093 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 4.595 -3.491 8.492 0.00 0.00 0.264 P ATOM 5 O UNL d 1 4.739 -2.015 8.313 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 5.444 -4.370 7.458 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 4.895 -5.027 6.989 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 3.106 -4.036 8.236 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 2.736 -3.748 7.380 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 7.152 -5.289 10.352 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.042 -5.535 9.142 0.00 0.00 0.168 C ATOM 12 O UNL d 1 8.017 -4.866 8.122 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.841 -6.616 9.296 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.345 -7.413 9.010 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.5 2.863 4.387 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 5.552 -3.518 11.387 0.00 0.00 0.104 N ATOM 2 H UNL d 1 6.285 -3.707 12.086 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.841 -4.436 10.248 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.169 -3.755 8.726 0.00 0.00 0.264 P ATOM 5 O UNL d 1 5.843 -4.165 7.458 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 3.616 -4.135 8.804 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 3.052 -3.362 9.000 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 5.127 -2.167 8.958 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 5.419 -1.904 9.851 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 4.243 -3.977 11.957 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 4.387 -4.493 13.381 0.00 0.00 0.168 C ATOM 12 O UNL d 1 4.856 -3.847 14.304 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 3.979 -5.777 13.512 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 3.142 -5.786 14.023 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.5 1.500 4.302 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 5.324 -4.438 10.458 0.00 0.00 0.104 N ATOM 2 H UNL d 1 5.000 -4.501 11.435 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 4.486 -3.378 9.828 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 4.505 -3.565 8.040 0.00 0.00 0.264 P ATOM 5 O UNL d 1 5.598 -4.409 7.469 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 3.027 -4.079 7.705 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 2.763 -4.841 8.255 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 4.467 -2.068 7.460 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.605 -1.832 7.068 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 6.722 -3.897 10.471 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 7.748 -4.944 10.060 0.00 0.00 0.168 C ATOM 12 O UNL d 1 8.750 -4.706 9.406 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 7.405 -6.191 10.459 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 7.801 -6.836 9.834 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL