MODEL 1 REMARK VINA RESULT: -4.4 0.000 0.000 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 20.072 4.708 -12.436 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 21.195 5.576 -11.908 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 22.093 5.087 -10.948 0.00 0.00 0.010 A ATOM 4 C UNL d 1 23.098 5.908 -10.423 0.00 0.00 0.037 A ATOM 5 C UNL d 1 23.199 7.225 -10.856 0.00 0.00 0.065 A ATOM 6 C UNL d 1 22.329 7.727 -11.813 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.330 6.905 -12.342 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 24.148 8.068 -10.358 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 25.022 7.665 -10.494 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.315 4.205 -13.843 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.722 4.846 -14.942 0.00 0.00 0.010 A ATOM 12 C UNL d 1 19.866 4.331 -16.233 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.617 3.178 -16.431 0.00 0.00 0.065 A ATOM 14 C UNL d 1 21.248 2.551 -15.363 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.093 3.059 -14.071 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 20.760 2.626 -17.671 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 21.705 2.470 -17.827 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -4.3 0.106 1.252 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 19.989 4.686 -12.462 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 21.093 5.562 -11.906 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 21.252 6.885 -12.346 0.00 0.00 0.010 A ATOM 4 C UNL d 1 22.303 7.676 -11.869 0.00 0.00 0.037 A ATOM 5 C UNL d 1 23.203 7.139 -10.956 0.00 0.00 0.065 A ATOM 6 C UNL d 1 23.058 5.837 -10.499 0.00 0.00 0.037 A ATOM 7 C UNL d 1 22.004 5.049 -10.968 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 24.255 7.864 -10.480 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 23.950 8.770 -10.300 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.259 4.208 -13.872 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.652 4.839 -14.969 0.00 0.00 0.010 A ATOM 12 C UNL d 1 19.823 4.343 -16.265 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.615 3.219 -16.468 0.00 0.00 0.065 A ATOM 14 C UNL d 1 21.260 2.603 -15.403 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.078 3.092 -14.107 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 20.785 2.686 -17.713 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 21.467 3.201 -18.174 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -4.3 0.138 5.967 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 19.995 4.750 -12.480 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.200 4.190 -13.873 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 21.087 3.125 -14.096 0.00 0.00 0.010 A ATOM 4 C UNL d 1 21.314 2.643 -15.390 0.00 0.00 0.037 A ATOM 5 C UNL d 1 20.659 3.234 -16.465 0.00 0.00 0.065 A ATOM 6 C UNL d 1 19.771 4.280 -16.265 0.00 0.00 0.037 A ATOM 7 C UNL d 1 19.537 4.757 -14.973 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 20.865 2.813 -17.744 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 20.583 3.517 -18.351 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 21.171 5.561 -11.983 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 22.022 5.050 -10.989 0.00 0.00 0.010 A ATOM 12 C UNL d 1 23.053 5.832 -10.460 0.00 0.00 0.037 A ATOM 13 C UNL d 1 23.244 7.125 -10.932 0.00 0.00 0.065 A ATOM 14 C UNL d 1 22.441 7.636 -11.944 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.403 6.859 -12.464 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 24.220 7.930 -10.422 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 24.664 8.376 -11.162 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.2 0.161 1.255 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 19.962 4.724 -12.457 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 21.135 5.542 -11.956 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 21.995 5.037 -10.969 0.00 0.00 0.010 A ATOM 4 C UNL d 1 23.047 5.814 -10.471 0.00 0.00 0.037 A ATOM 5 C UNL d 1 23.234 7.103 -10.956 0.00 0.00 0.065 A ATOM 6 C UNL d 1 22.403 7.619 -11.940 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.357 6.841 -12.443 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 24.231 7.905 -10.486 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 24.419 8.588 -11.152 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.170 4.173 -13.851 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 21.061 3.111 -14.073 0.00 0.00 0.010 A ATOM 12 C UNL d 1 21.327 2.661 -15.370 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.690 3.264 -16.448 0.00 0.00 0.065 A ATOM 14 C UNL d 1 19.773 4.288 -16.248 0.00 0.00 0.037 A ATOM 15 C UNL d 1 19.517 4.746 -14.953 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 20.943 2.874 -17.731 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 20.156 3.063 -18.267 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.2 0.158 5.942 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 19.967 4.632 -12.478 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.238 4.177 -13.897 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 19.611 4.803 -14.985 0.00 0.00 0.010 A ATOM 4 C UNL d 1 19.823 4.348 -16.292 0.00 0.00 0.037 A ATOM 5 C UNL d 1 20.659 3.259 -16.509 0.00 0.00 0.065 A ATOM 6 C UNL d 1 21.298 2.632 -15.449 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.093 3.091 -14.145 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 20.879 2.767 -17.761 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 20.458 1.894 -17.829 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 21.049 5.530 -11.920 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 21.200 6.844 -12.392 0.00 0.00 0.010 A ATOM 12 C UNL d 1 22.256 7.646 -11.949 0.00 0.00 0.037 A ATOM 13 C UNL d 1 23.158 7.139 -11.021 0.00 0.00 0.065 A ATOM 14 C UNL d 1 23.003 5.857 -10.509 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.956 5.052 -10.961 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 24.218 7.879 -10.584 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 25.034 7.453 -10.893 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 0.217 1.775 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 19.907 4.661 -12.452 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 21.021 5.546 -11.931 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 21.191 6.850 -12.419 0.00 0.00 0.010 A ATOM 4 C UNL d 1 22.251 7.648 -11.975 0.00 0.00 0.037 A ATOM 5 C UNL d 1 23.149 7.136 -11.045 0.00 0.00 0.065 A ATOM 6 C UNL d 1 22.993 5.853 -10.541 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.930 5.058 -10.979 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 24.209 7.867 -10.599 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 24.452 8.511 -11.286 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.156 4.150 -13.855 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 21.073 3.113 -14.085 0.00 0.00 0.010 A ATOM 12 C UNL d 1 21.376 2.703 -15.387 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.751 3.321 -16.463 0.00 0.00 0.065 A ATOM 14 C UNL d 1 19.808 4.320 -16.257 0.00 0.00 0.037 A ATOM 15 C UNL d 1 19.515 4.739 -14.956 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 21.039 2.970 -17.749 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 21.201 3.781 -18.257 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -1.5 0.975 6.011 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 21.079 4.312 -11.658 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.798 3.972 -13.107 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 21.252 2.766 -13.664 0.00 0.00 0.010 A ATOM 4 C UNL d 1 21.038 2.477 -15.016 0.00 0.00 0.037 A ATOM 5 C UNL d 1 20.373 3.400 -15.816 0.00 0.00 0.065 A ATOM 6 C UNL d 1 19.906 4.593 -15.284 0.00 0.00 0.037 A ATOM 7 C UNL d 1 20.113 4.879 -13.932 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 20.159 3.171 -17.142 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 20.353 2.238 -17.331 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 21.558 5.734 -11.460 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 22.865 5.992 -11.016 0.00 0.00 0.010 A ATOM 12 C UNL d 1 23.281 7.298 -10.742 0.00 0.00 0.037 A ATOM 13 C UNL d 1 22.394 8.353 -10.923 0.00 0.00 0.065 A ATOM 14 C UNL d 1 21.110 8.125 -11.402 0.00 0.00 0.037 A ATOM 15 C UNL d 1 20.690 6.819 -11.664 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 22.752 9.639 -10.640 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 22.037 10.047 -10.125 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL