MODEL 1 REMARK VINA RESULT: -3.2 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 37.577 -38.734 -45.889 0.00 0.00 0.104 N ATOM 2 H UNL d 1 38.089 -38.960 -46.755 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 38.620 -38.600 -44.833 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 38.312 -39.783 -43.515 0.00 0.00 0.264 P ATOM 5 O UNL d 1 38.081 -41.200 -43.931 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 39.558 -39.576 -42.531 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 39.373 -39.886 -41.624 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 37.111 -39.152 -42.655 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 37.420 -38.668 -41.866 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 36.983 -37.367 -46.050 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 35.616 -37.252 -45.389 0.00 0.00 0.168 C ATOM 12 O UNL d 1 35.441 -37.125 -44.188 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 34.600 -37.355 -46.277 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 34.102 -36.510 -46.276 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.2 1.916 4.178 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 37.291 -40.023 -45.246 0.00 0.00 0.104 N ATOM 2 H UNL d 1 36.578 -39.652 -44.600 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 37.794 -38.843 -46.005 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 36.715 -37.432 -45.729 0.00 0.00 0.264 P ATOM 5 O UNL d 1 35.778 -37.082 -46.839 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 35.998 -37.780 -44.341 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 35.042 -37.583 -44.355 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 37.693 -36.233 -45.298 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 38.504 -36.543 -44.854 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 38.450 -40.502 -44.424 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 38.597 -39.720 -43.126 0.00 0.00 0.168 C ATOM 12 O UNL d 1 37.665 -39.396 -42.408 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 39.880 -39.375 -42.870 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 40.462 -40.115 -43.147 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.2 0.597 1.562 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 37.983 -37.404 -45.134 0.00 0.00 0.104 N ATOM 2 H UNL d 1 37.641 -37.202 -44.182 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 38.158 -38.883 -45.190 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 38.291 -39.547 -43.525 0.00 0.00 0.264 P ATOM 5 O UNL d 1 39.484 -39.125 -42.731 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 36.885 -39.166 -42.860 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 36.946 -39.062 -41.892 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 38.150 -41.138 -43.693 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 37.953 -41.409 -44.610 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 36.877 -37.089 -46.096 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 35.511 -37.103 -45.426 0.00 0.00 0.168 C ATOM 12 O UNL d 1 35.332 -36.977 -44.225 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 34.503 -37.319 -46.303 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 34.164 -38.229 -46.168 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.2 1.539 2.237 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 36.197 -37.885 -44.380 0.00 0.00 0.104 N ATOM 2 H UNL d 1 35.498 -38.613 -44.591 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 37.510 -38.464 -44.783 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 38.214 -39.395 -43.415 0.00 0.00 0.264 P ATOM 5 O UNL d 1 39.602 -39.026 -43.002 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 37.117 -39.243 -42.260 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 37.497 -38.906 -41.427 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 38.044 -40.938 -43.825 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 38.629 -41.205 -44.558 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 35.958 -36.734 -45.312 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 35.529 -35.475 -44.572 0.00 0.00 0.168 C ATOM 12 O UNL d 1 34.462 -35.346 -43.995 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 36.446 -34.484 -44.659 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 35.975 -33.623 -44.642 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.1 0.374 1.706 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 37.668 -38.402 -46.044 0.00 0.00 0.104 N ATOM 2 H UNL d 1 38.173 -38.489 -46.939 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 38.725 -38.282 -44.999 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 38.423 -39.468 -43.683 0.00 0.00 0.264 P ATOM 5 O UNL d 1 37.131 -39.332 -42.946 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 38.629 -40.883 -44.405 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 38.961 -41.568 -43.794 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 39.722 -39.392 -42.742 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 40.480 -38.952 -43.172 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 36.949 -37.086 -46.048 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 35.514 -37.214 -45.556 0.00 0.00 0.168 C ATOM 12 O UNL d 1 34.541 -37.303 -46.287 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 35.422 -37.170 -44.207 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 36.001 -36.448 -43.880 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.0 1.868 4.076 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 37.212 -39.941 -45.259 0.00 0.00 0.104 N ATOM 2 H UNL d 1 36.414 -39.650 -44.674 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 37.705 -38.694 -45.911 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 36.581 -37.335 -45.561 0.00 0.00 0.264 P ATOM 5 O UNL d 1 35.738 -37.466 -44.334 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 37.536 -36.050 -45.575 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 38.377 -36.206 -45.105 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 35.737 -37.128 -46.911 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 36.294 -37.124 -47.712 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 38.314 -40.385 -44.345 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 38.433 -39.496 -43.115 0.00 0.00 0.168 C ATOM 12 O UNL d 1 39.474 -38.989 -42.730 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 37.259 -39.361 -42.456 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 36.569 -39.858 -42.946 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.0 1.442 2.259 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 36.960 -37.456 -45.048 0.00 0.00 0.104 N ATOM 2 H UNL d 1 37.580 -37.083 -44.313 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 37.094 -38.939 -44.967 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 38.087 -39.387 -43.538 0.00 0.00 0.264 P ATOM 5 O UNL d 1 39.375 -38.651 -43.363 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 37.066 -39.236 -42.314 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 36.335 -38.620 -42.512 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 38.255 -40.982 -43.626 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 38.381 -41.303 -44.538 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 35.546 -37.153 -44.653 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 35.128 -35.744 -45.049 0.00 0.00 0.168 C ATOM 12 O UNL d 1 35.053 -35.346 -46.200 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 34.889 -34.953 -43.978 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 35.307 -35.363 -43.190 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.0 1.810 4.450 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 38.718 -37.669 -44.996 0.00 0.00 0.104 N ATOM 2 H UNL d 1 39.589 -37.319 -45.422 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 37.701 -37.638 -46.085 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 36.256 -36.712 -45.549 0.00 0.00 0.264 P ATOM 5 O UNL d 1 36.442 -35.243 -45.350 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 35.144 -37.098 -46.634 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 34.911 -36.347 -47.212 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 35.721 -37.484 -44.247 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 36.420 -37.983 -43.785 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 38.917 -39.118 -44.667 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 38.568 -39.431 -43.219 0.00 0.00 0.168 C ATOM 12 O UNL d 1 37.433 -39.444 -42.771 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 39.665 -39.652 -42.456 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 39.779 -38.889 -41.849 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.0 1.821 4.303 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 37.293 -39.741 -45.376 0.00 0.00 0.104 N ATOM 2 H UNL d 1 36.618 -39.441 -44.656 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 37.656 -38.502 -46.122 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 36.601 -37.143 -45.602 0.00 0.00 0.264 P ATOM 5 O UNL d 1 37.250 -35.802 -45.487 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 35.381 -37.202 -46.637 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 34.790 -37.962 -46.473 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 35.903 -37.647 -44.247 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 35.117 -38.202 -44.406 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 38.546 -40.176 -44.678 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 38.615 -39.664 -43.246 0.00 0.00 0.168 C ATOM 12 O UNL d 1 37.640 -39.455 -42.542 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 39.883 -39.415 -42.843 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 40.487 -40.007 -43.340 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL