MODEL 1 REMARK VINA RESULT: -8.1 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 2.274 5.397 2.911 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 3.482 4.485 2.971 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.754 4.950 2.605 0.00 0.00 0.010 A ATOM 4 C UNL d 1 5.859 4.092 2.611 0.00 0.00 0.037 A ATOM 5 C UNL d 1 5.689 2.761 2.978 0.00 0.00 0.065 A ATOM 6 C UNL d 1 4.443 2.283 3.355 0.00 0.00 0.037 A ATOM 7 C UNL d 1 3.340 3.141 3.356 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 6.732 1.883 2.980 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 6.578 1.219 2.286 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 1.742 5.775 4.276 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 0.371 6.008 4.469 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -0.113 6.449 5.704 0.00 0.00 0.037 A ATOM 13 C UNL d 1 0.774 6.647 6.756 0.00 0.00 0.065 A ATOM 14 C UNL d 1 2.129 6.382 6.600 0.00 0.00 0.037 A ATOM 15 C UNL d 1 2.614 5.954 5.362 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 0.347 7.103 7.969 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 0.453 6.388 8.618 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -8.0 0.044 6.032 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 2.289 5.438 2.905 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 1.748 5.826 4.266 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 0.378 6.066 4.454 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -0.113 6.474 5.699 0.00 0.00 0.037 A ATOM 5 C UNL d 1 0.771 6.651 6.757 0.00 0.00 0.065 A ATOM 6 C UNL d 1 2.128 6.408 6.597 0.00 0.00 0.037 A ATOM 7 C UNL d 1 2.617 5.993 5.356 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 0.343 7.067 7.982 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 0.081 6.288 8.501 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 3.480 4.508 2.978 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.758 4.953 2.603 0.00 0.00 0.010 A ATOM 12 C UNL d 1 5.843 4.072 2.579 0.00 0.00 0.037 A ATOM 13 C UNL d 1 5.655 2.744 2.943 0.00 0.00 0.065 A ATOM 14 C UNL d 1 4.409 2.292 3.358 0.00 0.00 0.037 A ATOM 15 C UNL d 1 3.322 3.169 3.370 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 6.682 1.845 2.906 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 7.109 1.836 3.778 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -8.0 0.133 1.254 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 2.223 5.277 2.859 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 3.454 4.406 2.995 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.717 4.881 2.610 0.00 0.00 0.010 A ATOM 4 C UNL d 1 5.846 4.057 2.687 0.00 0.00 0.037 A ATOM 5 C UNL d 1 5.708 2.751 3.143 0.00 0.00 0.065 A ATOM 6 C UNL d 1 4.471 2.264 3.539 0.00 0.00 0.037 A ATOM 7 C UNL d 1 3.345 3.089 3.469 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 6.774 1.904 3.216 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 6.609 1.147 2.629 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 1.721 5.814 4.182 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 2.600 5.978 5.265 0.00 0.00 0.010 A ATOM 12 C UNL d 1 2.124 6.383 6.516 0.00 0.00 0.037 A ATOM 13 C UNL d 1 0.768 6.638 6.684 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -0.113 6.523 5.615 0.00 0.00 0.037 A ATOM 15 C UNL d 1 0.361 6.105 4.369 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 0.259 7.008 7.894 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -0.534 6.475 8.067 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -7.6 1.974 5.961 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 4.011 3.967 3.357 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 3.033 4.855 4.100 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 3.314 5.307 5.398 0.00 0.00 0.010 A ATOM 4 C UNL d 1 2.387 6.084 6.102 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.172 6.403 5.507 0.00 0.00 0.065 A ATOM 6 C UNL d 1 0.878 5.977 4.220 0.00 0.00 0.037 A ATOM 7 C UNL d 1 1.806 5.208 3.514 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 0.230 7.139 6.162 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 0.671 7.667 6.849 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 5.200 3.554 4.197 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 6.389 4.300 4.166 0.00 0.00 0.010 A ATOM 12 C UNL d 1 7.520 3.870 4.867 0.00 0.00 0.037 A ATOM 13 C UNL d 1 7.461 2.698 5.612 0.00 0.00 0.065 A ATOM 14 C UNL d 1 6.281 1.967 5.691 0.00 0.00 0.037 A ATOM 15 C UNL d 1 5.155 2.390 4.981 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 8.550 2.229 6.286 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 8.511 2.564 7.197 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -7.5 1.892 2.536 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 4.063 4.245 3.178 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 5.202 3.665 3.991 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 5.023 2.498 4.749 0.00 0.00 0.010 A ATOM 4 C UNL d 1 6.061 1.992 5.540 0.00 0.00 0.037 A ATOM 5 C UNL d 1 7.279 2.661 5.578 0.00 0.00 0.065 A ATOM 6 C UNL d 1 7.481 3.810 4.828 0.00 0.00 0.037 A ATOM 7 C UNL d 1 6.448 4.311 4.032 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 8.312 2.218 6.350 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 8.363 2.773 7.147 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 3.026 4.953 4.023 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 1.758 5.251 3.498 0.00 0.00 0.010 A ATOM 12 C UNL d 1 0.831 5.987 4.241 0.00 0.00 0.037 A ATOM 13 C UNL d 1 1.165 6.418 5.520 0.00 0.00 0.065 A ATOM 14 C UNL d 1 2.398 6.098 6.076 0.00 0.00 0.037 A ATOM 15 C UNL d 1 3.329 5.373 5.328 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 0.300 7.162 6.267 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -0.314 7.612 5.664 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -7.5 1.877 2.804 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 3.926 3.947 3.172 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 5.122 3.470 3.970 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 5.032 2.336 4.792 0.00 0.00 0.010 A ATOM 4 C UNL d 1 6.122 1.927 5.568 0.00 0.00 0.037 A ATOM 5 C UNL d 1 7.303 2.659 5.528 0.00 0.00 0.065 A ATOM 6 C UNL d 1 7.417 3.777 4.714 0.00 0.00 0.037 A ATOM 7 C UNL d 1 6.332 4.181 3.933 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 8.384 2.312 6.282 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 9.187 2.638 5.841 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 3.006 4.855 3.959 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 3.358 5.285 5.249 0.00 0.00 0.010 A ATOM 12 C UNL d 1 2.471 6.045 6.016 0.00 0.00 0.037 A ATOM 13 C UNL d 1 1.231 6.389 5.490 0.00 0.00 0.065 A ATOM 14 C UNL d 1 0.878 6.010 4.201 0.00 0.00 0.037 A ATOM 15 C UNL d 1 1.760 5.240 3.439 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 0.326 7.106 6.217 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 0.652 8.017 6.296 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -7.5 1.864 5.854 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 4.019 4.158 3.111 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 3.013 4.916 3.953 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 1.766 5.284 3.425 0.00 0.00 0.010 A ATOM 4 C UNL d 1 0.859 6.029 4.187 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.204 6.414 5.478 0.00 0.00 0.065 A ATOM 6 C UNL d 1 2.427 6.051 6.023 0.00 0.00 0.037 A ATOM 7 C UNL d 1 3.330 5.301 5.266 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 0.362 7.158 6.249 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 0.335 6.770 7.140 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 5.166 3.589 3.918 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.999 2.409 4.661 0.00 0.00 0.010 A ATOM 12 C UNL d 1 6.025 1.931 5.482 0.00 0.00 0.037 A ATOM 13 C UNL d 1 7.226 2.626 5.553 0.00 0.00 0.065 A ATOM 14 C UNL d 1 7.428 3.773 4.794 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.399 4.257 3.983 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 8.242 2.209 6.363 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 8.582 1.368 6.017 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -7.5 1.855 5.838 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 3.946 4.001 3.110 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 3.011 4.872 3.924 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 3.348 5.269 5.227 0.00 0.00 0.010 A ATOM 4 C UNL d 1 2.461 6.029 5.996 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.228 6.387 5.463 0.00 0.00 0.065 A ATOM 6 C UNL d 1 0.878 6.015 4.173 0.00 0.00 0.037 A ATOM 7 C UNL d 1 1.767 5.262 3.402 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 0.322 7.109 6.181 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 0.744 7.937 6.469 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 5.124 3.483 3.906 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.985 2.362 4.740 0.00 0.00 0.010 A ATOM 12 C UNL d 1 6.043 1.936 5.548 0.00 0.00 0.037 A ATOM 13 C UNL d 1 7.250 2.625 5.515 0.00 0.00 0.065 A ATOM 14 C UNL d 1 7.424 3.711 4.666 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.362 4.144 3.868 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 8.299 2.259 6.308 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 8.055 1.445 6.778 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -7.0 2.350 5.879 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 4.973 2.521 2.546 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 3.890 3.523 2.887 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.198 4.879 3.073 0.00 0.00 0.010 A ATOM 4 C UNL d 1 3.205 5.795 3.439 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.901 5.350 3.627 0.00 0.00 0.065 A ATOM 6 C UNL d 1 1.572 4.015 3.438 0.00 0.00 0.037 A ATOM 7 C UNL d 1 2.562 3.102 3.065 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 0.905 6.200 4.004 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 1.288 7.081 4.150 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 6.024 2.385 3.626 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 5.666 1.987 4.924 0.00 0.00 0.010 A ATOM 12 C UNL d 1 6.617 1.952 5.948 0.00 0.00 0.037 A ATOM 13 C UNL d 1 7.934 2.302 5.673 0.00 0.00 0.065 A ATOM 14 C UNL d 1 8.319 2.658 4.387 0.00 0.00 0.037 A ATOM 15 C UNL d 1 7.366 2.706 3.366 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 8.886 2.308 6.650 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 9.585 2.930 6.390 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL