MODEL 1 REMARK VINA RESULT: -4.2 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 -4.452 -4.378 7.770 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.225 -3.707 7.901 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -3.213 -3.632 8.131 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.217 -3.351 6.660 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -1.262 -2.204 6.711 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -1.530 -4.774 6.400 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.184 -5.477 6.223 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.268 -3.271 5.449 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -4.159 -2.992 5.734 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 -4.596 -5.453 8.804 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.071 -6.795 8.315 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -3.417 -6.949 7.297 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.448 -7.822 9.112 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.105 -7.487 9.760 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -4.1 0.365 1.045 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 -4.221 -4.331 7.849 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.022 -3.759 8.156 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -3.019 -3.471 8.041 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.149 -3.277 6.480 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -1.195 -2.131 6.387 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -1.483 -4.713 6.246 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -1.316 -4.897 5.302 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.296 -3.263 5.357 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.218 -4.001 4.723 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 -4.068 -5.465 8.818 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.067 -6.819 8.122 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.786 -7.754 8.434 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.141 -6.897 7.138 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -3.191 -7.790 6.736 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -4.1 0.955 1.992 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 -2.540 -4.992 8.489 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.922 -5.608 7.939 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.435 -3.649 7.851 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.006 -3.828 6.114 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -1.581 -5.190 5.669 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.292 -3.254 5.353 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -3.796 -2.621 5.899 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.920 -2.680 5.829 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -0.016 -3.030 5.719 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 -3.953 -5.440 8.265 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.043 -6.931 7.972 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.736 -7.715 8.599 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.230 -7.312 6.959 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -3.049 -8.272 7.051 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -4.1 1.790 2.227 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 -1.743 -5.842 7.316 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -0.960 -6.504 7.432 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -1.385 -5.004 6.136 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -1.952 -3.317 6.389 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.982 -2.230 6.055 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.323 -3.259 5.565 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -3.363 -2.492 4.962 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.481 -3.274 7.905 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.662 -4.160 8.271 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 -2.951 -6.628 6.904 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.019 -6.650 7.988 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.538 -7.666 8.423 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.373 -5.408 8.394 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.312 -5.259 8.152 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -4.0 1.251 2.124 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 -2.483 -4.962 8.309 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.863 -5.686 7.914 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.300 -3.764 7.441 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -1.762 -4.270 5.803 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -2.812 -4.316 4.740 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -0.545 -3.279 5.489 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.179 -3.360 6.140 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.997 -5.665 6.023 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -0.030 -5.590 5.920 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 -3.899 -5.406 8.095 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.010 -6.915 7.931 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.697 -7.636 8.637 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.223 -7.389 6.938 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -3.173 -8.365 7.020 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -4.0 2.556 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 -2.786 -2.374 6.495 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.808 -1.386 6.198 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -1.404 -2.848 6.202 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -1.448 -4.559 5.651 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.366 -4.985 4.713 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -1.503 -5.388 7.019 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -1.464 -4.811 7.806 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.931 -4.779 5.078 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.942 -5.199 4.198 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 -2.919 -2.407 7.988 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.135 -3.204 8.439 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.808 -2.935 9.421 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.368 -4.283 7.657 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.242 -4.658 7.898 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.9 2.538 3.388 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 -2.048 -4.804 8.167 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.742 -5.389 8.959 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -1.874 -5.653 6.954 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -1.325 -4.642 5.572 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.253 -5.220 4.707 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.685 -4.297 4.801 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -3.060 -5.073 4.342 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.947 -3.220 6.216 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -1.118 -3.178 7.175 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 -3.526 -4.586 8.301 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.879 -3.112 8.435 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.630 -2.658 9.283 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -3.304 -2.350 7.475 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -2.402 -2.105 7.773 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.9 2.662 3.779 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 -2.320 -6.099 6.898 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.627 -7.029 7.221 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.300 -5.240 8.116 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -3.075 -3.657 7.762 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -3.929 -3.076 8.841 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -1.844 -2.733 7.320 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -1.820 -1.887 7.807 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.841 -3.866 6.366 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -4.034 -4.803 6.173 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 -0.892 -6.213 6.457 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.586 -5.321 5.262 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.389 -4.560 4.748 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 0.671 -5.496 4.792 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 1.157 -6.078 5.414 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.6 3.552 4.280 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 -0.714 -4.972 4.804 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.256 -5.589 5.429 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -0.737 -3.629 5.451 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.174 -3.489 6.522 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -2.300 -2.224 7.306 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.401 -3.783 5.536 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -4.259 -3.789 6.001 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.157 -4.817 7.424 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.003 -4.978 7.883 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 0.716 -5.419 4.844 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 0.907 -6.660 5.704 0.00 0.00 0.168 C ATOM 12 O UNL d 1 1.882 -7.392 5.650 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -0.151 -6.898 6.514 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -0.450 -7.821 6.370 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL