MODEL 1 REMARK VINA RESULT: -4.4 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 1 111.974 83.790 49.442 0.00 0.00 0.104 N ATOM 2 H UNL d 1 111.242 84.241 48.873 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 112.555 84.878 50.279 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 111.957 86.475 49.709 0.00 0.00 0.264 P ATOM 5 O UNL d 1 112.920 87.306 48.925 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 110.609 86.108 48.927 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 110.474 85.145 48.846 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 111.385 87.203 51.020 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 110.666 87.833 50.824 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 111.299 82.856 50.402 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 109.892 83.316 50.757 0.00 0.00 0.168 C ATOM 12 O UNL d 1 109.421 83.283 51.883 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 109.191 83.727 49.675 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 109.825 83.957 48.964 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -4.4 1.821 4.331 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 1 112.972 84.932 50.656 0.00 0.00 0.104 N ATOM 2 H UNL d 1 113.568 84.224 51.111 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 111.619 84.760 51.258 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 110.434 84.312 49.982 0.00 0.00 0.264 P ATOM 5 O UNL d 1 109.169 83.667 50.445 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 110.224 85.678 49.175 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 109.626 85.572 48.411 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 111.265 83.435 48.925 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 111.161 83.745 48.006 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 113.445 86.284 51.098 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 113.347 87.319 49.986 0.00 0.00 0.168 C ATOM 12 O UNL d 1 112.745 87.148 48.938 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 114.044 88.446 50.262 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 114.545 88.705 49.459 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -4.4 0.184 1.398 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 1 111.898 83.976 49.370 0.00 0.00 0.104 N ATOM 2 H UNL d 1 111.105 84.460 48.922 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 112.618 85.025 50.147 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 111.817 86.617 49.912 0.00 0.00 0.264 P ATOM 5 O UNL d 1 111.464 87.374 51.151 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 112.812 87.391 48.925 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 112.601 87.233 47.985 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 110.567 86.322 48.949 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 109.982 85.619 49.288 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 111.341 83.027 50.388 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 109.898 83.352 50.748 0.00 0.00 0.168 C ATOM 12 O UNL d 1 109.410 83.183 51.854 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 109.190 83.812 49.691 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 109.340 84.778 49.613 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -4.3 1.505 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 1 110.936 85.362 48.952 0.00 0.00 0.104 N ATOM 2 H UNL d 1 110.360 85.785 49.695 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 112.197 86.156 48.925 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 112.073 87.541 50.064 0.00 0.00 0.264 P ATOM 5 O UNL d 1 110.693 87.989 50.422 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 112.963 87.077 51.311 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 112.567 87.330 52.166 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 112.987 88.696 49.424 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 113.862 88.770 49.849 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 111.330 83.987 49.401 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 110.174 83.242 50.052 0.00 0.00 0.168 C ATOM 12 O UNL d 1 110.304 82.287 50.800 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 108.967 83.724 49.674 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 108.927 83.725 48.694 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -4.3 0.950 1.715 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 1 112.231 84.130 49.634 0.00 0.00 0.104 N ATOM 2 H UNL d 1 111.700 84.829 49.093 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 112.742 84.857 50.831 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 112.313 86.599 50.718 0.00 0.00 0.264 P ATOM 5 O UNL d 1 111.031 86.927 50.024 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 112.392 87.100 52.236 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 112.862 87.950 52.325 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 113.602 87.309 50.075 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 114.041 86.762 49.396 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 111.257 83.117 50.158 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 109.858 83.695 50.319 0.00 0.00 0.168 C ATOM 12 O UNL d 1 109.111 83.441 51.250 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 109.505 84.495 49.286 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 108.745 85.048 49.568 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -4.2 2.427 2.995 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 1 112.573 83.636 50.097 0.00 0.00 0.104 N ATOM 2 H UNL d 1 113.370 83.499 49.457 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 112.870 84.895 50.839 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 112.774 84.599 52.610 0.00 0.00 0.264 P ATOM 5 O UNL d 1 112.121 85.663 53.429 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 112.073 83.163 52.708 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 112.501 82.499 52.134 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 114.277 84.258 53.061 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 114.327 83.857 53.949 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 111.361 83.931 49.265 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 110.085 83.393 49.897 0.00 0.00 0.168 C ATOM 12 O UNL d 1 110.046 82.458 50.680 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 108.978 84.036 49.460 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 109.246 84.912 49.109 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -4.2 2.364 2.932 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 1 112.642 83.678 50.062 0.00 0.00 0.104 N ATOM 2 H UNL d 1 113.401 83.573 49.372 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 112.922 84.958 50.773 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 113.070 84.658 52.539 0.00 0.00 0.264 P ATOM 5 O UNL d 1 114.457 84.597 53.091 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 112.149 85.795 53.187 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 111.266 85.841 52.772 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 112.200 83.337 52.816 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 112.659 82.690 53.384 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 111.364 83.902 49.310 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 110.167 83.278 50.013 0.00 0.00 0.168 C ATOM 12 O UNL d 1 110.237 82.344 50.795 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 108.994 83.844 49.642 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 108.425 83.148 49.249 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -4.2 1.599 2.011 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 1 110.756 85.492 48.925 0.00 0.00 0.104 N ATOM 2 H UNL d 1 110.144 85.859 49.669 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 111.996 86.317 48.985 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 112.009 87.292 50.495 0.00 0.00 0.264 P ATOM 5 O UNL d 1 112.146 86.536 51.776 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 113.167 88.366 50.233 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 113.975 88.177 50.747 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 110.693 88.208 50.416 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 110.263 88.334 51.283 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 111.172 84.105 49.314 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 110.066 83.357 50.044 0.00 0.00 0.168 C ATOM 12 O UNL d 1 110.255 82.450 50.838 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 108.830 83.775 49.683 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 108.217 83.615 50.433 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 2.723 3.995 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 1 111.730 83.149 52.635 0.00 0.00 0.104 N ATOM 2 H UNL d 1 111.586 82.522 53.441 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 110.371 83.399 52.076 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 110.489 83.764 50.320 0.00 0.00 0.264 P ATOM 5 O UNL d 1 111.503 82.988 49.545 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 108.984 83.589 49.803 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 108.563 82.779 50.149 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 110.679 85.356 50.233 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 109.950 85.851 50.652 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 112.204 84.471 53.161 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 113.478 84.940 52.472 0.00 0.00 0.168 C ATOM 12 O UNL d 1 113.508 85.506 51.392 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 114.593 84.620 53.169 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 114.470 84.906 54.099 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL