MODEL 1 REMARK VINA RESULT: -4.7 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 -17.615 21.414 -26.217 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -16.974 20.607 -26.263 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -18.953 20.841 -25.896 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -18.872 19.045 -25.919 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -20.014 18.318 -25.286 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -18.646 18.704 -27.466 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -19.460 18.811 -27.995 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -17.439 18.680 -25.293 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -16.950 18.020 -25.818 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 -17.230 22.241 -25.027 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -15.900 21.805 -24.431 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -14.856 22.426 -24.549 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -15.983 20.618 -23.787 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -16.182 19.920 -24.447 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -4.6 1.848 2.299 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 -17.643 19.836 -23.787 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -17.880 20.001 -22.796 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -18.713 20.516 -24.571 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -19.500 19.340 -25.680 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -20.297 19.915 -26.805 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -18.291 18.396 -26.139 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -17.518 18.467 -25.548 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -20.336 18.356 -24.725 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -21.281 18.590 -24.669 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 -16.380 20.586 -24.088 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -15.307 19.687 -24.684 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -15.415 19.097 -25.747 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -14.223 19.569 -23.883 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -13.561 20.240 -24.156 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 2.199 4.719 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 -17.243 19.472 -24.532 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -16.626 18.903 -25.131 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -16.450 20.687 -24.185 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -14.785 20.540 -24.846 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -14.670 20.159 -26.286 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -14.114 21.945 -24.476 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -13.193 22.013 -24.792 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -14.022 19.542 -23.845 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -14.399 18.643 -23.842 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 -18.383 19.958 -25.375 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -19.272 18.818 -25.852 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -20.134 18.287 -25.171 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -18.972 18.417 -27.109 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -18.014 18.210 -27.149 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 1.811 2.042 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 -17.541 19.510 -24.290 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -17.396 20.196 -23.534 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -18.333 20.225 -25.330 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -19.640 19.156 -25.947 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -20.367 18.337 -24.931 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -20.572 20.153 -26.784 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -21.064 19.697 -27.494 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -18.959 18.290 -27.116 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -19.482 18.282 -27.939 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 -16.209 19.228 -24.916 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -15.107 20.110 -24.345 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -15.160 21.327 -24.288 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -14.027 19.398 -23.944 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -14.308 18.784 -23.233 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -4.6 0.754 1.584 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 -18.058 20.945 -24.238 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -18.671 21.305 -23.491 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -18.953 20.703 -25.406 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -18.583 19.104 -26.139 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -18.515 19.054 -27.631 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -17.235 18.659 -25.399 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -16.963 19.292 -24.708 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -19.654 18.091 -25.502 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -20.577 18.365 -25.656 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 -17.140 22.055 -24.653 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -15.678 21.716 -24.400 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -14.739 22.416 -24.742 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -15.520 20.518 -23.789 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -14.576 20.417 -23.544 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -4.5 1.714 1.974 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 -16.922 19.162 -24.461 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -17.736 19.687 -24.105 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -17.141 19.037 -25.930 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -18.857 19.396 -26.327 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -19.464 20.582 -25.649 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -18.860 19.473 -27.926 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -19.710 19.797 -28.282 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -19.646 18.022 -26.066 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -19.321 17.538 -25.284 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 -15.710 20.030 -24.303 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -16.071 21.503 -24.176 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -15.283 22.422 -24.331 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -17.364 21.693 -23.822 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -17.783 22.283 -24.483 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -4.5 2.951 3.539 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 -18.488 21.320 -25.852 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -19.464 21.411 -26.173 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -18.451 20.072 -25.037 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -19.939 19.107 -25.328 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -20.561 18.464 -24.131 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -20.898 20.127 -26.105 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -20.761 20.105 -27.071 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -19.550 18.075 -26.495 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -18.588 17.929 -26.571 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 -17.633 21.047 -27.053 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -18.433 21.079 -28.348 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -19.149 20.171 -28.737 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -18.230 22.214 -29.056 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -18.470 22.979 -28.491 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -4.5 1.838 4.244 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 -19.236 21.448 -26.421 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -19.672 22.320 -26.755 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -18.762 21.744 -25.038 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -16.991 21.460 -24.925 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -16.136 22.665 -24.698 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -16.866 20.337 -23.791 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -16.216 19.646 -24.020 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -16.611 20.631 -26.246 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -17.314 20.648 -26.922 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 -20.318 20.422 -26.269 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -19.758 19.022 -26.061 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -20.019 18.311 -25.105 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -18.893 18.659 -27.037 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -18.743 17.691 -26.974 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -4.4 2.515 4.425 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 -17.884 21.047 -25.677 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -18.166 21.491 -24.790 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -16.442 21.381 -25.849 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -16.079 21.652 -27.589 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -15.148 22.776 -27.909 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -15.583 20.216 -28.093 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -16.130 19.488 -27.742 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -17.512 21.769 -28.304 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -17.770 20.957 -28.778 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 -17.937 19.561 -25.485 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -18.711 18.865 -26.596 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -18.509 19.037 -27.787 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -19.689 18.058 -26.121 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -19.593 17.176 -26.539 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL