MODEL 1 REMARK VINA RESULT: -4.7 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 35.011 7.645 29.870 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 33.507 7.717 29.701 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.804 8.891 30.008 0.00 0.00 0.010 A ATOM 4 C UNL d 1 31.409 8.940 29.901 0.00 0.00 0.037 A ATOM 5 C UNL d 1 30.716 7.806 29.492 0.00 0.00 0.065 A ATOM 6 C UNL d 1 31.392 6.637 29.172 0.00 0.00 0.037 A ATOM 7 C UNL d 1 32.785 6.591 29.272 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 29.356 7.799 29.392 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 29.100 7.164 28.703 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 35.445 7.537 31.316 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 36.725 7.956 31.710 0.00 0.00 0.010 A ATOM 12 C UNL d 1 37.165 7.772 33.025 0.00 0.00 0.037 A ATOM 13 C UNL d 1 36.318 7.177 33.953 0.00 0.00 0.065 A ATOM 14 C UNL d 1 35.031 6.793 33.595 0.00 0.00 0.037 A ATOM 15 C UNL d 1 34.597 6.966 32.279 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 36.718 6.954 35.238 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 36.141 6.274 35.622 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -4.7 0.176 5.928 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 34.827 7.839 29.875 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 35.345 7.639 31.284 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 36.652 8.017 31.630 0.00 0.00 0.010 A ATOM 4 C UNL d 1 37.146 7.784 32.918 0.00 0.00 0.037 A ATOM 5 C UNL d 1 36.334 7.163 33.860 0.00 0.00 0.065 A ATOM 6 C UNL d 1 35.036 6.791 33.543 0.00 0.00 0.037 A ATOM 7 C UNL d 1 34.539 7.031 32.259 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 36.779 6.897 35.121 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 36.097 6.385 35.588 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.317 7.802 29.783 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.656 6.640 29.352 0.00 0.00 0.010 A ATOM 12 C UNL d 1 31.269 6.630 29.175 0.00 0.00 0.037 A ATOM 13 C UNL d 1 30.537 7.781 29.441 0.00 0.00 0.065 A ATOM 14 C UNL d 1 31.164 8.929 29.908 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.552 8.942 30.073 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 29.186 7.822 29.255 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 29.011 8.204 28.379 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 0.096 5.822 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 34.960 7.676 29.816 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 35.409 7.533 31.256 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 36.726 7.838 31.632 0.00 0.00 0.010 A ATOM 4 C UNL d 1 37.153 7.656 32.952 0.00 0.00 0.037 A ATOM 5 C UNL d 1 36.262 7.158 33.897 0.00 0.00 0.065 A ATOM 6 C UNL d 1 34.952 6.860 33.549 0.00 0.00 0.037 A ATOM 7 C UNL d 1 34.523 7.049 32.232 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 36.638 6.944 35.189 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 37.459 6.424 35.190 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.456 7.736 29.662 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.751 8.904 29.995 0.00 0.00 0.010 A ATOM 12 C UNL d 1 31.354 8.934 29.944 0.00 0.00 0.037 A ATOM 13 C UNL d 1 30.658 7.799 29.547 0.00 0.00 0.065 A ATOM 14 C UNL d 1 31.337 6.645 29.173 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.732 6.612 29.236 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 29.294 7.778 29.512 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 28.973 7.421 30.356 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 0.196 1.769 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 34.904 7.983 30.007 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 33.402 7.858 29.852 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.822 6.658 29.416 0.00 0.00 0.010 A ATOM 4 C UNL d 1 31.439 6.560 29.223 0.00 0.00 0.037 A ATOM 5 C UNL d 1 30.636 7.670 29.461 0.00 0.00 0.065 A ATOM 6 C UNL d 1 31.188 8.863 29.904 0.00 0.00 0.037 A ATOM 7 C UNL d 1 32.567 8.959 30.103 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 29.287 7.629 29.268 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 28.928 8.522 29.404 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 35.395 7.614 31.390 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 34.508 7.100 32.349 0.00 0.00 0.010 A ATOM 12 C UNL d 1 34.937 6.847 33.656 0.00 0.00 0.037 A ATOM 13 C UNL d 1 36.260 7.096 34.003 0.00 0.00 0.065 A ATOM 14 C UNL d 1 37.165 7.564 33.059 0.00 0.00 0.037 A ATOM 15 C UNL d 1 36.733 7.829 31.757 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 36.711 6.889 35.274 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 37.322 7.609 35.501 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -3.7 1.183 5.848 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 34.256 6.192 30.711 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 35.036 6.523 31.967 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 34.443 6.410 33.233 0.00 0.00 0.010 A ATOM 4 C UNL d 1 35.148 6.766 34.388 0.00 0.00 0.037 A ATOM 5 C UNL d 1 36.448 7.246 34.275 0.00 0.00 0.065 A ATOM 6 C UNL d 1 37.058 7.356 33.034 0.00 0.00 0.037 A ATOM 7 C UNL d 1 36.357 6.993 31.881 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 37.166 7.625 35.370 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 38.017 7.987 35.071 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.388 7.333 30.228 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 33.866 8.653 30.250 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.036 9.720 29.894 0.00 0.00 0.037 A ATOM 13 C UNL d 1 31.726 9.468 29.501 0.00 0.00 0.065 A ATOM 14 C UNL d 1 31.245 8.166 29.431 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.071 7.101 29.799 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 30.875 10.482 29.173 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 30.574 10.343 28.260 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -3.6 3.229 4.064 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 31.922 7.567 33.605 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 32.251 8.430 32.404 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 33.491 9.079 32.302 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.773 9.917 31.217 0.00 0.00 0.037 A ATOM 5 C UNL d 1 32.808 10.112 30.236 0.00 0.00 0.065 A ATOM 6 C UNL d 1 31.579 9.472 30.311 0.00 0.00 0.037 A ATOM 7 C UNL d 1 31.300 8.629 31.390 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 33.029 10.935 29.172 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 32.203 11.407 28.969 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 32.450 6.154 33.488 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.661 5.373 34.636 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.236 4.103 34.541 0.00 0.00 0.037 A ATOM 13 C UNL d 1 33.591 3.603 33.293 0.00 0.00 0.065 A ATOM 14 C UNL d 1 33.352 4.341 32.140 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.788 5.615 32.237 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 34.180 2.380 33.159 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 34.426 2.261 32.227 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -3.5 2.626 3.380 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 35.225 6.947 31.600 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 34.378 8.014 30.938 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 34.240 9.285 31.516 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.415 10.252 30.931 0.00 0.00 0.037 A ATOM 5 C UNL d 1 32.720 9.943 29.767 0.00 0.00 0.065 A ATOM 6 C UNL d 1 32.850 8.696 29.172 0.00 0.00 0.037 A ATOM 7 C UNL d 1 33.679 7.733 29.752 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 31.889 10.845 29.172 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 32.144 11.738 29.460 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 34.408 5.887 32.306 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 34.107 6.009 33.673 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.434 4.988 34.350 0.00 0.00 0.037 A ATOM 13 C UNL d 1 33.047 3.846 33.659 0.00 0.00 0.065 A ATOM 14 C UNL d 1 33.297 3.722 32.298 0.00 0.00 0.037 A ATOM 15 C UNL d 1 33.980 4.737 31.624 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 32.414 2.815 34.289 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 32.937 2.566 35.068 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -3.4 2.635 5.175 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 34.956 7.107 31.869 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 34.216 5.953 32.512 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 33.706 6.062 33.815 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.068 4.977 34.427 0.00 0.00 0.037 A ATOM 5 C UNL d 1 32.947 3.777 33.736 0.00 0.00 0.065 A ATOM 6 C UNL d 1 33.434 3.650 32.443 0.00 0.00 0.037 A ATOM 7 C UNL d 1 34.064 4.735 31.829 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 32.353 2.687 34.299 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 31.467 2.942 34.607 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 34.052 8.036 31.087 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 34.273 9.422 31.097 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.386 10.292 30.454 0.00 0.00 0.037 A ATOM 13 C UNL d 1 32.281 9.774 29.788 0.00 0.00 0.065 A ATOM 14 C UNL d 1 32.066 8.403 29.730 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.946 7.535 30.383 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 31.377 10.590 29.173 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 31.035 11.216 29.831 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -3.4 2.757 5.653 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 33.088 5.681 30.021 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 33.112 5.216 31.462 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 33.636 3.960 31.804 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.610 3.510 33.129 0.00 0.00 0.037 A ATOM 5 C UNL d 1 33.051 4.317 34.114 0.00 0.00 0.065 A ATOM 6 C UNL d 1 32.538 5.567 33.800 0.00 0.00 0.037 A ATOM 7 C UNL d 1 32.570 6.019 32.478 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 32.984 3.913 35.414 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 32.338 3.190 35.481 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 32.705 7.137 29.869 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 31.429 7.495 29.404 0.00 0.00 0.010 A ATOM 12 C UNL d 1 31.102 8.834 29.173 0.00 0.00 0.037 A ATOM 13 C UNL d 1 32.048 9.822 29.418 0.00 0.00 0.065 A ATOM 14 C UNL d 1 33.303 9.495 29.918 0.00 0.00 0.037 A ATOM 15 C UNL d 1 33.633 8.155 30.137 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 31.780 11.138 29.178 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 31.612 11.574 30.030 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL