MODEL 1 REMARK VINA RESULT: -3.9 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 -6.057 -0.174 5.089 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.143 0.479 5.883 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -6.368 -1.521 5.645 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -5.090 -2.691 5.165 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.165 -3.226 3.772 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.731 -1.917 5.505 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -3.516 -1.942 6.457 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.111 -3.826 6.300 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.994 -3.955 6.696 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 -7.162 0.131 4.122 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.675 1.557 4.267 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.929 2.092 5.333 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.867 2.164 3.072 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -7.077 2.710 2.871 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 1.034 1.733 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 -5.580 -0.536 4.808 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.861 -0.381 5.531 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.623 -2.011 4.599 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.127 -2.766 5.249 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -3.094 -1.835 5.795 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -4.679 -3.836 6.304 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -5.000 -3.418 7.125 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.590 -3.717 4.072 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.838 -3.332 3.583 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 -6.910 -0.170 5.398 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.510 1.064 4.739 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.929 2.034 5.349 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.574 0.954 3.392 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -7.719 1.848 3.015 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.7 2.158 4.673 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 -4.403 -0.692 5.383 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -3.643 -0.038 5.621 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.148 -0.047 4.264 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.900 0.033 4.660 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.249 0.426 6.059 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -7.491 1.002 3.532 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -8.459 0.919 3.439 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -7.498 -1.389 4.213 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -7.104 -2.138 4.698 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 -3.782 -1.926 4.799 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.645 -3.161 5.014 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.747 -3.753 6.077 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -5.259 -3.569 3.880 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -4.571 -3.764 3.208 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.5 2.162 4.659 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 -4.308 -0.805 4.371 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.825 -1.042 3.510 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.348 -0.423 5.369 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.828 0.147 4.523 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.631 1.163 3.446 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -7.522 -1.210 4.034 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -8.379 -1.053 3.594 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -7.824 0.620 5.690 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -7.806 0.032 6.469 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 -3.686 -2.065 4.894 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.693 -3.201 5.001 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.908 -3.836 6.021 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -5.300 -3.470 3.822 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -4.731 -4.086 3.314 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.5 2.634 5.248 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 -5.100 -2.350 4.553 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.090 -2.588 4.388 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.117 -1.035 5.255 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.567 -0.095 4.758 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.334 1.041 3.816 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -7.566 -1.218 4.207 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -8.479 -0.886 4.102 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -7.283 0.331 6.131 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -8.187 0.673 5.999 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 -4.549 -3.332 5.543 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.101 -3.696 5.246 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -2.238 -3.835 6.098 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.854 -3.807 3.920 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -2.053 -3.282 3.710 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.5 2.599 5.226 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 -4.934 -2.070 4.319 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.909 -2.291 4.066 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.983 -0.727 4.964 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.664 -0.090 4.924 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.245 0.340 6.232 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.598 1.064 3.817 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -6.004 1.795 4.075 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -7.523 -1.216 4.168 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -8.454 -1.246 4.459 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 -4.513 -3.023 5.398 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.136 -3.616 5.135 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -2.304 -3.835 6.000 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.908 -3.836 3.819 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -2.881 -2.970 3.359 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 2.186 4.914 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 -6.266 -0.086 5.336 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.511 0.594 5.161 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -7.211 0.065 4.193 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.981 1.670 3.416 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.482 2.855 4.175 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -5.414 1.704 3.093 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -4.880 1.973 3.865 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -7.613 1.521 1.948 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -7.159 0.850 1.403 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 -5.685 -1.462 5.203 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.334 -1.450 4.502 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -3.733 -0.437 4.183 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.882 -2.695 4.224 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -3.873 -3.215 5.056 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.4 2.004 2.342 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 -5.617 -0.089 5.357 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.867 -0.304 6.334 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.035 -1.347 4.808 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -3.265 -1.148 4.567 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -2.498 -2.380 4.212 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.167 0.028 3.485 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.276 0.101 3.093 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.739 -0.413 5.894 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.462 -0.117 6.478 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 -6.889 0.137 4.596 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.743 1.228 3.544 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.677 1.600 3.081 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.930 1.784 3.205 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -8.360 2.117 4.020 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.4 3.152 4.827 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 -4.187 -3.164 5.347 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.403 -2.686 6.235 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.259 -2.747 4.399 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.186 -1.370 5.090 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.447 -0.082 5.251 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -7.476 -1.281 4.146 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -7.284 -1.543 3.226 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.820 -1.933 6.454 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -7.097 -1.226 7.066 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 -2.917 -2.579 4.808 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.155 -1.787 5.861 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.234 -2.234 6.526 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.641 -0.534 6.021 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -1.894 0.063 6.236 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL