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 33.776 8.584 32.930 0.00 0.00 0.104 N ATOM 2 H UNL d 1 33.990 9.593 32.914 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 32.943 8.333 31.719 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 32.021 6.803 31.917 0.00 0.00 0.264 P ATOM 5 O UNL d 1 32.655 5.566 31.370 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 31.717 6.753 33.488 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 32.014 7.559 33.951 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 30.564 7.109 31.315 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 29.861 7.096 31.991 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 35.058 7.840 32.702 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 35.391 6.902 33.855 0.00 0.00 0.168 C ATOM 12 O UNL d 1 36.228 7.135 34.711 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 34.685 5.748 33.806 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 35.270 5.043 33.455 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.9 2.219 3.465 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 34.446 7.113 33.802 0.00 0.00 0.104 N ATOM 2 H UNL d 1 33.704 6.747 34.419 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 34.722 6.024 32.822 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 33.439 4.769 32.923 0.00 0.00 0.264 P ATOM 5 O UNL d 1 32.196 5.144 33.663 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 33.201 4.358 31.394 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 32.258 4.384 31.143 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 34.172 3.463 33.500 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 33.585 2.685 33.546 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 33.865 8.241 33.004 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 32.451 8.591 33.448 0.00 0.00 0.168 C ATOM 12 O UNL d 1 32.186 9.315 34.394 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 31.505 7.970 32.706 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 30.935 7.445 33.307 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.9 2.626 3.195 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 31.148 7.055 31.331 0.00 0.00 0.104 N ATOM 2 H UNL d 1 30.306 7.368 30.825 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 32.022 6.428 30.298 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 33.229 5.355 31.088 0.00 0.00 0.264 P ATOM 5 O UNL d 1 34.533 5.981 31.463 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 32.419 4.725 32.316 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 32.391 3.750 32.284 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 33.371 4.089 30.110 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 33.178 4.304 29.178 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 31.883 8.275 31.799 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 32.146 8.247 33.298 0.00 0.00 0.168 C ATOM 12 O UNL d 1 32.763 9.108 33.904 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 31.658 7.133 33.890 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 31.657 7.273 34.861 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.9 2.662 3.107 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 32.843 5.105 31.163 0.00 0.00 0.104 N ATOM 2 H UNL d 1 31.894 5.256 31.537 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 33.363 6.463 30.833 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 32.194 7.715 31.378 0.00 0.00 0.264 P ATOM 5 O UNL d 1 31.922 8.833 30.425 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 30.902 6.863 31.787 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 30.575 7.088 32.679 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 32.733 8.197 32.812 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 32.281 7.758 33.557 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 33.704 4.601 32.282 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 32.949 4.533 33.602 0.00 0.00 0.168 C ATOM 12 O UNL d 1 32.355 5.473 34.105 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 33.043 3.319 34.193 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 32.138 2.953 34.296 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.9 2.478 3.241 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 34.334 6.344 31.286 0.00 0.00 0.104 N ATOM 2 H UNL d 1 34.885 6.487 32.146 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 33.463 5.166 31.562 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 33.431 4.829 33.328 0.00 0.00 0.264 P ATOM 5 O UNL d 1 33.375 3.391 33.731 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 34.706 5.623 33.880 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 35.126 5.173 34.639 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 32.222 5.715 33.904 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 31.373 5.540 33.455 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 33.405 7.511 31.135 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 33.677 8.599 32.164 0.00 0.00 0.168 C ATOM 12 O UNL d 1 33.536 8.458 33.368 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 34.051 9.769 31.597 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 33.256 10.195 31.211 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 2.362 3.121 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 34.331 6.140 31.111 0.00 0.00 0.104 N ATOM 2 H UNL d 1 34.975 5.980 31.900 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 33.098 5.370 31.440 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 32.886 5.287 33.223 0.00 0.00 0.264 P ATOM 5 O UNL d 1 32.045 6.354 33.845 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 32.352 3.797 33.465 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 31.806 3.723 34.271 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 34.374 5.199 33.820 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 34.837 6.058 33.819 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 33.927 7.583 31.133 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 34.786 8.406 32.083 0.00 0.00 0.168 C ATOM 12 O UNL d 1 35.479 7.933 32.969 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 34.666 9.737 31.871 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 33.712 9.963 31.849 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.8 2.614 3.361 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 34.909 6.175 33.802 0.00 0.00 0.104 N ATOM 2 H UNL d 1 35.731 5.735 34.244 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 35.458 7.086 32.757 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 34.223 8.309 32.300 0.00 0.00 0.264 P ATOM 5 O UNL d 1 33.387 7.996 31.101 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 33.390 8.518 33.651 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 33.494 7.772 34.272 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 35.023 9.696 32.193 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 34.514 10.458 32.530 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 34.161 5.109 33.059 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 32.722 4.977 33.537 0.00 0.00 0.168 C ATOM 12 O UNL d 1 32.031 5.913 33.905 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 32.296 3.693 33.556 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 32.750 3.205 32.835 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.8 2.031 2.747 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 33.537 6.956 33.474 0.00 0.00 0.104 N ATOM 2 H UNL d 1 34.004 7.562 34.166 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 33.720 7.635 32.160 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 32.249 7.419 31.149 0.00 0.00 0.264 P ATOM 5 O UNL d 1 31.807 8.604 30.353 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 32.588 6.122 30.274 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 31.932 5.409 30.394 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 31.130 6.851 32.151 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 31.179 5.884 32.269 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 34.316 5.678 33.383 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 33.425 4.451 33.523 0.00 0.00 0.168 C ATOM 12 O UNL d 1 32.206 4.480 33.501 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 34.133 3.316 33.724 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 35.064 3.560 33.915 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 2.179 3.155 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 34.105 7.449 33.548 0.00 0.00 0.104 N ATOM 2 H UNL d 1 33.091 7.592 33.422 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 34.317 5.978 33.434 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 32.782 5.173 32.961 0.00 0.00 0.264 P ATOM 5 O UNL d 1 32.388 3.969 33.754 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 31.713 6.364 32.991 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 31.881 7.033 32.300 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 32.919 4.899 31.384 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 33.844 4.896 31.076 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 34.805 8.054 32.368 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 33.827 8.632 31.355 0.00 0.00 0.168 C ATOM 12 O UNL d 1 33.027 7.970 30.715 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 33.970 9.969 31.199 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 33.761 10.197 30.268 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL