MODEL 1 REMARK VINA RESULT: -3.8 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 -5.234 -2.478 2.171 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.046 -3.426 1.809 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.033 -2.112 2.973 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.483 -1.938 4.705 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.012 -3.160 5.382 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.161 -1.331 5.373 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.437 -1.215 4.728 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.479 -0.681 4.757 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -6.109 -0.723 5.501 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 -5.247 -1.536 1.004 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.349 -0.493 1.120 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -6.651 0.077 2.156 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.000 -0.292 -0.049 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -6.984 0.667 -0.252 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.7 1.035 1.446 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 -4.747 -1.367 2.023 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.204 -0.634 2.587 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -3.852 -2.096 2.967 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.476 -1.942 4.645 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.157 -3.143 5.217 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.197 -1.449 5.473 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.416 -1.309 4.904 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.386 -0.619 4.636 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.124 0.030 5.316 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 -5.799 -2.355 1.616 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.173 -1.713 1.493 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.840 -1.702 0.471 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.567 -1.106 2.637 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -7.169 -1.585 3.395 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.6 2.556 4.624 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 -5.718 -2.512 3.372 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.579 -2.793 3.865 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -6.174 -1.859 2.112 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -5.304 -2.565 0.707 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.598 -3.996 0.391 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -5.630 -1.544 -0.482 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -5.246 -1.828 -1.334 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.751 -2.263 0.978 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.413 -1.507 0.462 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 -5.061 -1.431 4.176 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.628 -1.783 4.550 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -2.779 -2.150 3.755 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.401 -1.689 5.882 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -4.221 -1.946 6.355 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.6 1.661 1.949 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 -5.261 -1.527 2.131 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.085 -2.071 2.427 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.130 -2.038 2.958 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.559 -1.955 4.701 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.087 -3.208 5.319 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.226 -1.390 5.385 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.424 -1.601 4.869 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.548 -0.697 4.832 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.721 -0.441 5.757 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 -4.938 -1.912 0.719 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.824 -3.042 0.214 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.486 -4.214 0.169 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.025 -2.603 -0.227 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -7.722 -3.194 0.130 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.6 2.309 4.641 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 -5.894 -0.813 3.484 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.097 -0.491 2.913 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -6.690 -1.702 2.590 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.127 -1.527 0.892 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.648 -0.349 0.135 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -4.532 -1.578 1.023 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -4.123 -2.176 0.368 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.441 -2.940 0.197 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -7.396 -3.108 0.088 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 -5.355 -1.701 4.565 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.837 -1.800 4.524 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -3.192 -2.089 3.528 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.268 -1.578 5.732 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -3.135 -0.612 5.839 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 1.578 1.873 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 -6.616 -1.097 3.295 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.310 -2.018 2.945 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.528 -0.634 4.203 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.385 -1.983 4.527 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -4.978 -3.246 5.062 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.608 -2.153 3.137 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.781 -1.636 3.107 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.243 -1.352 5.462 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.364 -1.748 5.312 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 -6.614 -0.143 2.138 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.180 -0.813 0.842 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.151 -1.455 0.709 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.041 -0.581 -0.176 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -6.650 -0.939 -1.001 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.5 1.578 2.068 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 -6.566 -1.102 3.279 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.215 -1.979 2.864 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.531 -0.687 4.268 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.246 -1.940 4.372 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -3.470 -2.205 3.123 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.359 -1.460 5.615 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.988 -2.208 6.119 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -4.973 -3.239 4.975 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.586 -3.029 5.704 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 -6.552 -0.051 2.210 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.304 -0.638 0.829 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -6.993 -0.408 -0.152 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -5.252 -1.490 0.808 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.525 -2.330 1.235 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 2.287 2.642 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 -5.998 -0.455 1.404 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.635 0.510 1.438 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -6.981 -0.550 2.521 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.379 -1.693 3.771 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.414 -2.359 4.619 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -5.455 -2.701 2.939 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -4.625 -2.917 3.404 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.286 -0.865 4.607 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.588 -0.632 5.505 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 -6.798 -0.602 0.145 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.221 -2.043 -0.102 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -6.495 -3.011 0.057 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -8.489 -2.139 -0.567 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -8.895 -1.247 -0.546 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 1.845 4.173 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 -5.403 -2.962 2.808 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.216 -2.613 3.339 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.663 -2.588 1.389 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.020 -1.412 1.304 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.925 -1.523 0.121 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -7.752 -1.589 2.717 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -8.695 -1.822 2.621 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.338 0.032 1.470 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -6.323 0.343 2.395 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 -4.205 -2.163 3.226 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.506 -1.253 4.409 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.455 -0.488 4.466 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.574 -1.347 5.387 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -4.000 -1.128 6.243 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL