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 5.162 4.140 2.735 0.00 0.00 0.104 N ATOM 2 H UNL d 1 5.821 4.412 1.990 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.957 4.160 3.996 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.534 2.737 5.010 0.00 0.00 0.264 P ATOM 5 O UNL d 1 6.633 2.160 5.842 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 4.265 3.240 5.845 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 4.368 4.157 6.165 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 4.861 1.686 3.999 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 4.345 0.995 4.455 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 4.149 5.237 2.876 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 2.735 4.696 3.031 0.00 0.00 0.168 C ATOM 12 O UNL d 1 2.466 3.530 3.269 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 1.791 5.645 2.829 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 2.240 6.510 2.718 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.8 1.538 1.819 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 4.489 4.731 3.035 0.00 0.00 0.104 N ATOM 2 H UNL d 1 4.926 5.222 3.830 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 4.908 3.307 3.167 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.795 3.070 4.713 0.00 0.00 0.264 P ATOM 5 O UNL d 1 6.879 2.042 4.708 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 6.284 4.547 5.090 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 7.023 4.850 4.529 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 4.657 2.813 5.816 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.753 2.926 5.465 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 3.005 4.740 3.249 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 2.615 5.442 4.542 0.00 0.00 0.168 C ATOM 12 O UNL d 1 3.290 5.436 5.559 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 1.405 6.043 4.463 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 1.231 6.265 3.524 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.8 2.074 2.440 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 4.226 3.521 5.390 0.00 0.00 0.104 N ATOM 2 H UNL d 1 3.531 3.403 6.143 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.178 2.384 5.544 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 6.843 2.919 5.128 0.00 0.00 0.264 P ATOM 5 O UNL d 1 7.948 2.381 5.978 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 6.970 2.563 3.573 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 6.567 1.701 3.354 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 6.773 4.523 5.090 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 6.726 4.881 4.183 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 3.530 3.294 4.082 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 3.774 4.428 3.096 0.00 0.00 0.168 C ATOM 12 O UNL d 1 4.879 4.819 2.757 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 2.624 4.996 2.663 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 2.561 5.897 3.045 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.8 1.769 4.134 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 5.291 3.735 2.673 0.00 0.00 0.104 N ATOM 2 H UNL d 1 4.826 3.144 3.379 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 4.635 5.070 2.777 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 3.073 4.918 3.653 0.00 0.00 0.264 P ATOM 5 O UNL d 1 1.969 5.823 3.209 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 2.735 3.358 3.542 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 1.972 3.101 4.094 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 3.447 5.060 5.208 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.162 4.294 5.740 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 6.710 3.944 3.110 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 6.847 3.968 4.626 0.00 0.00 0.168 C ATOM 12 O UNL d 1 6.038 3.479 5.398 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 7.949 4.636 5.037 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 7.749 5.596 5.035 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.8 2.269 4.259 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 4.199 2.426 4.766 0.00 0.00 0.104 N ATOM 2 H UNL d 1 4.198 3.218 5.427 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 3.458 2.909 3.566 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 3.287 4.697 3.630 0.00 0.00 0.264 P ATOM 5 O UNL d 1 2.002 5.263 3.119 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 3.602 5.046 5.160 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 3.361 5.963 5.391 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 4.592 5.271 2.891 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 4.446 6.146 2.485 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 5.611 2.209 4.311 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 6.615 2.956 5.177 0.00 0.00 0.168 C ATOM 12 O UNL d 1 7.435 2.416 5.902 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 6.473 4.299 5.096 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 7.287 4.719 5.448 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.8 1.568 4.022 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 5.348 3.831 2.850 0.00 0.00 0.104 N ATOM 2 H UNL d 1 4.643 3.094 2.999 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 4.576 5.100 2.723 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 2.922 4.880 3.391 0.00 0.00 0.264 P ATOM 5 O UNL d 1 1.818 5.602 2.689 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 2.749 3.290 3.437 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 3.432 2.856 3.984 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 3.047 5.239 4.951 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.936 5.061 5.314 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 6.147 3.966 4.111 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 5.898 2.815 5.075 0.00 0.00 0.168 C ATOM 12 O UNL d 1 6.623 1.840 5.185 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 4.749 2.962 5.775 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 4.643 3.911 6.000 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.7 1.741 4.224 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 6.418 4.317 3.793 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.132 4.906 3.336 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.309 4.197 2.804 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 3.728 4.156 3.659 0.00 0.00 0.264 P ATOM 5 O UNL d 1 2.612 4.929 3.035 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 3.438 2.590 3.827 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 4.192 2.111 4.220 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 4.056 4.589 5.170 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 3.261 4.648 5.732 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 6.985 2.937 3.938 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 6.965 2.457 5.382 0.00 0.00 0.168 C ATOM 12 O UNL d 1 7.949 2.393 6.101 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 5.734 2.057 5.779 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 5.237 1.755 4.989 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.7 1.996 2.540 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 4.503 5.338 2.782 0.00 0.00 0.104 N ATOM 2 H UNL d 1 4.975 5.737 3.607 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.329 4.164 2.379 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 6.467 3.733 3.702 0.00 0.00 0.264 P ATOM 5 O UNL d 1 6.205 4.353 5.035 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 6.449 2.132 3.700 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 6.964 1.754 2.962 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 7.930 4.042 3.116 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 8.648 3.707 3.685 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 3.189 4.774 3.233 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 2.699 5.418 4.522 0.00 0.00 0.168 C ATOM 12 O UNL d 1 1.762 6.196 4.590 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 3.450 5.071 5.594 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 3.821 5.887 5.990 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.7 0.612 1.664 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 4.711 4.330 2.559 0.00 0.00 0.104 N ATOM 2 H UNL d 1 5.220 4.796 1.793 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 5.752 3.948 3.555 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 5.132 2.637 4.616 0.00 0.00 0.264 P ATOM 5 O UNL d 1 4.447 3.065 5.873 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 4.223 1.761 3.632 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 4.640 1.627 2.760 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 6.384 1.661 4.856 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 6.142 0.716 4.831 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 3.858 5.360 3.237 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 2.372 5.096 3.041 0.00 0.00 0.168 C ATOM 12 O UNL d 1 1.526 5.969 2.938 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 2.075 3.776 3.038 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 2.241 3.423 2.138 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL