MODEL 1 REMARK VINA RESULT: -4.5 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 7.350 -8.214 -2.627 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.745 -7.415 -2.108 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.870 -8.064 -2.521 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.469 -6.548 -1.643 0.00 0.00 0.264 P ATOM 5 O UNL d 1 4.579 -6.684 -0.450 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 6.903 -5.909 -1.331 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 7.239 -6.160 -0.449 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 4.906 -5.548 -2.766 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 5.313 -5.689 -3.642 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 7.675 -8.025 -4.078 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.880 -7.118 -4.284 0.00 0.00 0.168 C ATOM 12 O UNL d 1 9.713 -7.269 -5.163 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.960 -6.141 -3.351 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.049 -5.892 -3.083 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -4.5 2.248 2.550 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 8.189 -8.309 -2.840 0.00 0.00 0.104 N ATOM 2 H UNL d 1 9.086 -8.072 -3.289 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 7.152 -7.550 -3.596 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.684 -7.339 -2.579 0.00 0.00 0.264 P ATOM 5 O UNL d 1 4.716 -8.476 -2.563 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 6.280 -6.954 -1.144 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 6.696 -6.072 -1.137 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 5.044 -5.943 -3.049 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 4.685 -5.974 -3.956 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 7.908 -9.757 -3.108 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.875 -10.351 -4.123 0.00 0.00 0.168 C ATOM 12 O UNL d 1 8.952 -9.999 -5.288 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 9.620 -11.355 -3.605 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 10.470 -11.395 -4.092 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 2.191 2.507 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 7.654 -7.176 -2.844 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.935 -6.187 -2.764 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.317 -7.157 -3.504 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.043 -7.612 -2.320 0.00 0.00 0.264 P ATOM 5 O UNL d 1 3.686 -7.028 -2.544 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 5.085 -9.212 -2.325 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 4.275 -9.608 -1.952 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 5.668 -7.275 -0.879 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 6.640 -7.355 -0.857 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 8.579 -7.840 -3.819 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.555 -9.356 -3.692 0.00 0.00 0.168 C ATOM 12 O UNL d 1 8.893 -10.126 -4.576 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.070 -9.770 -2.499 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 7.095 -9.661 -2.506 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -4.4 2.231 4.623 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 6.706 -6.562 -2.097 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.483 -6.892 -1.504 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.766 -7.395 -3.332 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 8.478 -7.748 -3.750 0.00 0.00 0.264 P ATOM 5 O UNL d 1 8.708 -8.592 -4.961 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 9.150 -6.297 -3.816 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 8.524 -5.584 -3.586 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 9.125 -8.345 -2.407 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 10.054 -8.077 -2.279 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 5.421 -6.933 -1.418 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 4.214 -6.727 -2.322 0.00 0.00 0.168 C ATOM 12 O UNL d 1 3.742 -5.637 -2.602 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 3.681 -7.894 -2.751 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 4.414 -8.510 -2.963 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -4.4 1.372 1.478 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 7.497 -6.954 -2.587 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.628 -5.953 -2.797 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.301 -7.373 -3.372 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 4.878 -7.527 -2.284 0.00 0.00 0.264 P ATOM 5 O UNL d 1 4.085 -8.788 -2.400 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 5.492 -7.262 -0.830 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 5.078 -6.500 -0.384 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 4.019 -6.192 -2.523 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.212 -6.346 -3.049 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 8.654 -7.703 -3.178 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 9.282 -6.959 -4.348 0.00 0.00 0.168 C ATOM 12 O UNL d 1 9.520 -7.460 -5.435 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 9.598 -5.679 -4.041 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.833 -5.108 -4.266 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -4.4 1.507 1.952 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 7.520 -6.895 -2.584 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.652 -5.896 -2.803 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.327 -7.320 -3.372 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 4.936 -7.606 -2.270 0.00 0.00 0.264 P ATOM 5 O UNL d 1 3.707 -6.795 -2.524 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 4.714 -9.189 -2.354 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 3.832 -9.459 -2.036 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 5.531 -7.439 -0.788 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 4.962 -7.834 -0.101 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 8.679 -7.650 -3.163 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 9.304 -6.924 -4.346 0.00 0.00 0.168 C ATOM 12 O UNL d 1 9.553 -7.446 -5.420 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 9.602 -5.634 -4.066 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 9.983 -5.593 -3.163 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -4.4 1.204 1.498 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 7.695 -6.862 -2.584 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.661 -5.912 -2.983 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.489 -7.560 -3.113 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.032 -7.050 -2.191 0.00 0.00 0.264 P ATOM 5 O UNL d 1 5.129 -7.115 -0.702 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 4.718 -5.592 -2.772 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 3.855 -5.249 -2.471 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 3.823 -7.911 -2.804 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.695 -8.766 -2.351 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 8.871 -7.571 -3.185 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 9.400 -6.859 -4.422 0.00 0.00 0.168 C ATOM 12 O UNL d 1 9.602 -7.404 -5.496 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 9.670 -5.553 -4.195 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 10.643 -5.445 -4.129 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -4.4 1.964 2.126 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 7.264 -6.991 -2.475 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.273 -5.969 -2.340 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.053 -7.274 -3.297 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 4.646 -7.595 -2.224 0.00 0.00 0.264 P ATOM 5 O UNL d 1 3.936 -8.893 -2.427 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 5.247 -7.391 -0.754 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 4.629 -6.923 -0.161 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 3.702 -6.304 -2.371 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.919 -5.598 -1.734 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 8.435 -7.351 -3.340 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.509 -8.847 -3.613 0.00 0.00 0.168 C ATOM 12 O UNL d 1 8.797 -9.335 -4.694 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.173 -9.590 -2.533 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 7.339 -9.234 -2.159 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -4.3 1.880 4.605 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 6.277 -8.338 -2.449 0.00 0.00 0.104 N ATOM 2 H UNL d 1 6.142 -9.302 -2.788 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 6.713 -7.554 -3.639 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 8.489 -7.719 -3.864 0.00 0.00 0.264 P ATOM 5 O UNL d 1 8.942 -8.394 -5.118 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 9.027 -6.222 -3.685 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 9.988 -6.189 -3.518 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 9.020 -8.418 -2.519 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 8.320 -8.540 -1.851 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 4.932 -7.791 -2.073 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 4.972 -7.019 -0.762 0.00 0.00 0.168 C ATOM 12 O UNL d 1 4.042 -6.950 0.026 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 6.145 -6.370 -0.577 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 6.850 -6.860 -1.052 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL