MODEL 1 REMARK VINA RESULT: -5.9 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 -3.993 12.895 -13.841 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -4.341 13.638 -15.115 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -5.032 14.858 -15.070 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -5.398 15.517 -16.249 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.078 14.948 -17.477 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -4.386 13.748 -17.545 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.013 13.094 -16.367 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.432 15.542 -18.652 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -6.379 15.760 -18.616 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.684 12.141 -13.927 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -2.632 10.867 -14.514 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -1.445 10.127 -14.512 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -0.303 10.666 -13.932 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -0.321 11.943 -13.383 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -1.510 12.676 -13.375 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 0.867 9.966 -13.884 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 0.757 9.233 -13.256 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -5.9 0.677 6.100 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 -3.773 13.096 -13.755 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -2.537 12.223 -13.818 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -2.548 11.010 -14.524 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -1.422 10.180 -14.538 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -0.283 10.562 -13.837 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -0.246 11.762 -13.143 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -1.368 12.595 -13.134 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 0.831 9.776 -13.805 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 0.702 9.031 -14.415 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -4.157 13.687 -15.094 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.683 14.951 -15.479 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -4.110 15.542 -16.672 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -5.004 14.863 -17.491 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.454 13.593 -17.151 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -5.037 13.009 -15.952 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -5.467 15.415 -18.650 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.377 15.720 -18.499 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -5.8 0.215 1.263 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 -4.237 12.686 -13.885 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -4.509 13.483 -15.145 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -5.133 14.738 -15.083 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -5.430 15.448 -16.251 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.109 14.897 -17.486 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -4.482 13.662 -17.571 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.178 12.956 -16.405 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.398 15.542 -18.652 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -5.804 16.399 -18.439 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.878 12.020 -13.881 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -1.772 12.658 -13.296 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -0.497 12.090 -13.372 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -0.327 10.874 -14.023 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -1.414 10.204 -14.572 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -2.686 10.779 -14.507 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 0.905 10.299 -14.144 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 0.783 9.369 -14.395 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.7 3.641 4.761 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 -1.165 14.478 -14.358 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -0.058 14.813 -15.336 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -0.351 15.164 -16.663 0.00 0.00 0.010 A ATOM 4 C UNL d 1 0.675 15.422 -17.578 0.00 0.00 0.037 A ATOM 5 C UNL d 1 2.000 15.321 -17.167 0.00 0.00 0.065 A ATOM 6 C UNL d 1 2.312 14.986 -15.858 0.00 0.00 0.037 A ATOM 7 C UNL d 1 1.288 14.735 -14.941 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 3.033 15.542 -18.028 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 2.696 16.035 -18.796 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -1.575 13.022 -14.396 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -0.658 12.013 -14.063 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -1.003 10.664 -14.187 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -2.274 10.320 -14.632 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.212 11.302 -14.926 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -2.862 12.650 -14.814 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -2.642 9.016 -14.793 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -1.840 8.491 -14.951 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.7 3.416 5.401 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 -1.204 13.890 -14.086 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -1.539 12.421 -14.252 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -0.574 11.432 -14.007 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -0.869 10.079 -14.210 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -2.131 9.716 -14.668 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.103 10.677 -14.907 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -2.811 12.027 -14.696 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -2.457 8.414 -14.902 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -2.797 8.027 -14.077 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -0.244 14.406 -15.135 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -0.716 14.846 -16.382 0.00 0.00 0.010 A ATOM 12 C UNL d 1 0.174 15.235 -17.387 0.00 0.00 0.037 A ATOM 13 C UNL d 1 1.542 15.197 -17.143 0.00 0.00 0.065 A ATOM 14 C UNL d 1 2.030 14.806 -15.902 0.00 0.00 0.037 A ATOM 15 C UNL d 1 1.141 14.405 -14.902 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 2.445 15.541 -18.106 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 2.804 14.726 -18.492 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -4.5 1.130 5.957 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 -2.512 14.085 -14.025 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -2.081 12.635 -14.108 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -2.950 11.654 -14.611 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -2.569 10.308 -14.638 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -1.319 9.941 -14.153 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -0.441 10.895 -13.662 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -0.817 12.241 -13.641 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -0.913 8.639 -14.140 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -0.889 8.332 -13.218 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -3.282 14.550 -15.242 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -4.615 14.974 -15.124 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -5.360 15.315 -16.257 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.767 15.245 -17.513 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.437 14.869 -17.649 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -2.697 14.516 -16.518 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -5.467 15.542 -18.646 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -5.319 14.830 -19.290 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -4.4 1.306 1.891 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 -2.276 13.098 -13.918 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -3.124 13.706 -15.016 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -2.555 14.078 -16.243 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -3.329 14.687 -17.237 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.677 14.932 -16.998 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.264 14.563 -15.796 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.492 13.948 -14.807 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.467 15.542 -17.927 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -6.371 15.599 -17.575 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -1.955 11.638 -14.150 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -2.915 10.775 -14.704 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -2.657 9.407 -14.832 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -1.431 8.899 -14.418 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -0.451 9.741 -13.906 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -0.714 11.106 -13.766 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -1.151 7.567 -14.500 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -1.982 7.074 -14.401 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -4.4 1.249 1.480 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 -2.154 13.480 -14.148 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -3.026 14.054 -15.245 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -4.258 14.655 -14.945 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -5.086 15.138 -15.964 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.684 15.013 -17.289 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.465 14.432 -17.608 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -2.634 13.956 -16.590 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.466 15.449 -18.316 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -5.613 14.709 -18.929 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -1.883 12.000 -14.313 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -2.901 11.130 -14.735 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -2.682 9.751 -14.798 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -1.438 9.238 -14.451 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -0.403 10.084 -14.072 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -0.626 11.461 -13.997 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -1.192 7.896 -14.472 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -0.240 7.764 -14.615 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -4.1 1.660 5.968 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 -0.930 12.941 -14.005 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -1.037 11.443 -14.201 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -2.185 10.873 -14.773 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -2.304 9.485 -14.906 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -1.275 8.665 -14.459 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -0.126 9.208 -13.901 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -0.004 10.594 -13.774 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -1.355 7.307 -14.548 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -0.708 7.001 -15.206 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.113 13.704 -14.561 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.247 13.941 -13.768 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -4.378 14.561 -14.306 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.374 14.959 -15.637 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.247 14.773 -16.429 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -2.121 14.141 -15.895 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -5.467 15.542 -16.208 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -5.341 16.505 -16.192 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL