MODEL 1 REMARK VINA RESULT: -3.5 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 9.503 -16.310 4.487 0.00 0.00 0.104 N ATOM 2 H UNL d 1 10.272 -15.624 4.431 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 8.568 -15.777 5.518 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 8.996 -14.077 5.913 0.00 0.00 0.264 P ATOM 5 O UNL d 1 8.728 -13.630 7.313 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 10.529 -13.966 5.464 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 10.750 -13.086 5.105 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 8.265 -13.188 4.794 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 7.323 -13.414 4.681 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 8.750 -16.263 3.191 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 9.380 -15.300 2.195 0.00 0.00 0.168 C ATOM 12 O UNL d 1 10.060 -14.336 2.505 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 9.066 -15.601 0.913 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.366 -14.984 0.612 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.4 2.777 3.127 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 8.865 -15.153 4.485 0.00 0.00 0.104 N ATOM 2 H UNL d 1 8.351 -15.949 4.079 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 9.938 -15.758 5.325 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 9.654 -17.524 5.503 0.00 0.00 0.264 P ATOM 5 O UNL d 1 8.406 -17.930 6.217 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 9.766 -18.071 4.002 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 9.453 -17.421 3.344 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 10.999 -18.103 6.161 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 11.012 -19.077 6.209 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 9.574 -14.447 3.368 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 9.322 -15.108 2.020 0.00 0.00 0.168 C ATOM 12 O UNL d 1 9.742 -14.683 0.955 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.535 -16.204 2.117 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 9.112 -16.992 2.214 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.2 1.852 2.688 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 8.871 -16.399 5.801 0.00 0.00 0.104 N ATOM 2 H UNL d 1 8.810 -16.957 6.666 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 10.038 -15.491 5.994 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 9.832 -14.010 4.998 0.00 0.00 0.264 P ATOM 5 O UNL d 1 10.163 -14.132 3.546 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 8.324 -13.566 5.299 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 7.688 -14.295 5.169 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 10.665 -12.870 5.762 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 10.120 -12.347 6.380 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 9.255 -17.323 4.685 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.219 -17.337 3.569 0.00 0.00 0.168 C ATOM 12 O UNL d 1 7.242 -18.068 3.547 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.522 -16.479 2.568 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 9.219 -15.866 2.885 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.2 1.827 2.299 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 8.865 -16.098 5.806 0.00 0.00 0.104 N ATOM 2 H UNL d 1 8.597 -16.572 6.682 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 10.117 -15.352 6.124 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 10.069 -13.724 5.364 0.00 0.00 0.264 P ATOM 5 O UNL d 1 11.009 -12.702 5.917 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 10.269 -14.035 3.807 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 9.995 -14.941 3.570 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 8.525 -13.283 5.412 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 8.405 -12.314 5.414 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 9.261 -17.151 4.815 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.343 -17.171 3.601 0.00 0.00 0.168 C ATOM 12 O UNL d 1 7.413 -17.947 3.454 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.697 -16.258 2.667 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.157 -16.412 1.863 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.1 0.937 1.333 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 8.183 -15.862 4.747 0.00 0.00 0.104 N ATOM 2 H UNL d 1 7.596 -16.647 5.067 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 8.987 -15.455 5.935 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 8.810 -13.689 6.219 0.00 0.00 0.264 P ATOM 5 O UNL d 1 9.980 -12.992 6.834 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 8.382 -13.123 4.784 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 8.934 -13.481 4.062 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 7.446 -13.531 7.050 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 6.648 -13.608 6.494 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 9.168 -16.400 3.753 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 9.408 -15.434 2.601 0.00 0.00 0.168 C ATOM 12 O UNL d 1 10.048 -14.399 2.692 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.790 -15.822 1.461 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.203 -16.580 1.669 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.1 2.758 4.485 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 9.335 -13.650 4.839 0.00 0.00 0.104 N ATOM 2 H UNL d 1 9.415 -12.689 4.474 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 9.843 -14.533 3.751 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 8.918 -16.074 3.730 0.00 0.00 0.264 P ATOM 5 O UNL d 1 7.776 -16.179 4.687 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 8.511 -16.242 2.191 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 7.850 -15.583 1.906 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 10.021 -17.229 3.902 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 10.443 -17.482 3.060 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 10.309 -13.795 5.969 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 10.589 -12.469 6.660 0.00 0.00 0.168 C ATOM 12 O UNL d 1 11.698 -12.092 7.005 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 9.462 -11.759 6.900 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 9.614 -11.192 7.686 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.1 2.088 2.539 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 9.315 -14.565 3.491 0.00 0.00 0.104 N ATOM 2 H UNL d 1 8.349 -14.382 3.800 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 10.189 -14.004 4.560 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 9.205 -13.609 6.011 0.00 0.00 0.264 P ATOM 5 O UNL d 1 9.563 -12.354 6.738 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 7.701 -13.651 5.462 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 7.112 -13.038 5.942 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 9.254 -14.929 6.925 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 9.821 -15.630 6.553 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 9.535 -16.048 3.522 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.269 -16.809 3.891 0.00 0.00 0.168 C ATOM 12 O UNL d 1 7.680 -16.690 4.953 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 7.885 -17.676 2.927 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.229 -18.566 3.155 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.0 2.744 4.308 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 9.894 -15.111 4.818 0.00 0.00 0.104 N ATOM 2 H UNL d 1 10.551 -15.862 4.555 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 8.589 -15.790 5.060 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 8.370 -17.132 3.884 0.00 0.00 0.264 P ATOM 5 O UNL d 1 7.114 -17.932 4.010 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 8.559 -16.416 2.464 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 8.194 -16.944 1.729 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 9.712 -18.007 3.988 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 10.087 -18.025 4.888 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 10.323 -14.570 6.148 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 10.265 -13.050 6.196 0.00 0.00 0.168 C ATOM 12 O UNL d 1 11.245 -12.323 6.203 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.998 -12.580 6.278 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 8.993 -11.647 5.977 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.0 1.759 2.044 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 10.191 -15.118 4.406 0.00 0.00 0.104 N ATOM 2 H UNL d 1 9.450 -14.575 3.938 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 10.182 -14.665 5.826 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 8.723 -13.662 6.139 0.00 0.00 0.264 P ATOM 5 O UNL d 1 7.676 -14.264 7.019 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 9.330 -12.283 6.680 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 9.714 -12.369 7.573 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 8.187 -13.234 4.687 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 7.956 -12.288 4.629 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 9.759 -16.554 4.435 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 8.527 -16.800 3.577 0.00 0.00 0.168 C ATOM 12 O UNL d 1 7.572 -17.477 3.922 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 8.620 -16.222 2.356 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 7.771 -15.770 2.162 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL