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 -0.845 13.172 -13.608 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -0.293 13.263 -14.474 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.243 13.527 -13.987 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.379 13.656 -15.775 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -3.408 14.604 -16.298 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -0.881 13.981 -16.238 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -0.245 13.942 -15.499 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.559 12.147 -16.293 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.476 11.824 -16.215 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 -0.882 11.720 -13.237 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 0.123 10.898 -14.031 0.00 0.00 0.168 C ATOM 12 O UNL d 1 1.027 10.246 -13.534 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -0.061 11.003 -15.368 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 0.284 11.873 -15.662 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -4.1 2.333 4.321 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 -2.241 10.588 -15.634 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.485 11.005 -16.198 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -1.581 10.067 -14.403 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.212 11.137 -13.944 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.461 12.095 -12.825 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 0.989 10.111 -13.682 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.694 9.181 -13.691 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 0.252 11.838 -15.312 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 0.016 12.784 -15.355 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 -3.138 11.699 -15.175 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.227 12.824 -16.196 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.259 13.176 -16.745 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.021 13.372 -16.472 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -1.348 12.946 -15.899 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 2.620 3.152 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 -2.247 11.648 -15.772 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -3.007 11.797 -16.452 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.048 12.965 -15.102 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.450 12.998 -14.278 0.00 0.00 0.264 P ATOM 5 O UNL d 1 0.566 12.012 -14.754 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 0.001 14.528 -14.406 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.431 14.720 -15.262 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.782 12.887 -12.711 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -0.551 13.694 -12.214 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 -2.756 10.723 -14.707 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.032 9.384 -14.714 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -2.561 8.317 -14.978 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -0.734 9.494 -14.347 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -0.259 8.688 -14.641 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -4.0 2.530 2.965 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 -2.349 11.842 -15.817 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -3.090 12.040 -16.506 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.132 13.123 -15.086 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.407 13.266 -14.600 0.00 0.00 0.264 P ATOM 5 O UNL d 1 0.230 14.604 -14.789 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -0.401 12.736 -13.090 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -0.288 13.457 -12.442 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 0.346 12.072 -15.366 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 1.109 12.377 -15.893 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 -2.907 10.886 -14.805 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.109 9.592 -14.736 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -2.568 8.487 -14.973 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -0.831 9.790 -14.335 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -0.534 10.664 -14.668 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.9 1.439 2.069 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 -1.116 12.531 -13.096 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -0.629 13.198 -12.477 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.087 13.348 -13.878 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -3.179 12.271 -14.815 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -3.368 10.888 -14.283 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -4.528 13.125 -14.935 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -4.554 13.871 -14.307 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.628 12.321 -16.322 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.491 13.230 -16.649 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 -0.120 12.018 -14.092 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 0.225 10.554 -13.858 0.00 0.00 0.168 C ATOM 12 O UNL d 1 1.268 10.164 -13.359 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -0.737 9.715 -14.309 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -1.324 10.214 -14.916 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 2.206 4.328 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 -2.370 11.165 -15.637 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.583 11.694 -16.042 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -1.840 10.558 -14.383 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.268 11.318 -13.953 0.00 0.00 0.264 P ATOM 5 O UNL d 1 0.847 10.388 -13.601 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 0.035 12.275 -15.200 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.337 11.780 -15.985 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.616 12.383 -12.803 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -1.513 12.269 -12.436 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 -3.412 12.152 -15.202 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.188 13.529 -15.812 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -3.862 14.513 -15.554 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.181 13.540 -16.716 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -2.293 14.324 -17.295 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.8 1.675 4.061 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 -0.957 13.399 -13.878 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -0.556 14.042 -13.178 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -1.133 12.099 -13.170 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.200 10.813 -14.010 0.00 0.00 0.264 P ATOM 5 O UNL d 1 0.975 10.254 -13.277 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -1.318 9.732 -14.391 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -1.225 8.904 -13.884 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 0.161 11.427 -15.449 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -0.558 11.324 -16.100 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 -2.341 13.877 -14.199 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.979 13.076 -15.326 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.045 12.489 -15.236 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.209 13.043 -16.439 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -1.414 12.500 -16.250 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.8 1.788 1.989 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 -1.819 11.158 -15.636 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.055 10.445 -16.342 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -3.075 11.930 -15.414 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.714 13.691 -15.384 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -3.774 14.598 -15.920 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.319 13.963 -13.857 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.401 14.905 -13.613 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -1.294 13.842 -16.119 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -1.241 14.632 -16.688 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 -1.543 10.450 -14.343 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.346 11.038 -13.610 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -0.405 11.985 -12.843 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 0.815 10.424 -13.936 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 0.622 9.727 -14.599 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 1.700 2.060 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 -1.646 11.207 -15.704 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.894 10.497 -16.410 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.860 12.060 -15.554 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.402 13.796 -15.634 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -1.326 14.245 -14.700 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.071 14.021 -17.184 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.578 13.423 -17.764 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.781 14.603 -15.476 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.810 15.418 -16.011 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 -1.475 10.508 -14.389 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.234 10.979 -13.645 0.00 0.00 0.168 C ATOM 12 O UNL d 1 0.848 10.416 -13.684 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -0.467 12.077 -12.889 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 0.287 12.195 -12.272 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL