MODEL 1 REMARK VINA RESULT: -0.7 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 4.274 -3.601 12.676 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 4.266 -4.897 13.459 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.639 -4.923 14.812 0.00 0.00 0.010 A ATOM 4 C UNL d 1 4.680 -6.129 15.520 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.355 -7.315 14.870 0.00 0.00 0.065 A ATOM 6 C UNL d 1 3.972 -7.311 13.537 0.00 0.00 0.037 A ATOM 7 C UNL d 1 3.924 -6.106 12.831 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 4.401 -8.516 15.513 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 4.766 -9.179 14.903 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 4.785 -3.762 11.260 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 3.957 -3.469 10.165 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.391 -3.705 8.857 0.00 0.00 0.037 A ATOM 13 C UNL d 1 5.662 -4.224 8.641 0.00 0.00 0.065 A ATOM 14 C UNL d 1 6.514 -4.481 9.708 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.075 -4.257 11.015 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 6.114 -4.495 7.382 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 6.427 -3.666 6.986 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -0.6 0.222 1.265 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 4.316 -3.730 12.667 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 4.282 -5.024 13.453 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.647 -5.053 14.808 0.00 0.00 0.010 A ATOM 4 C UNL d 1 4.665 -6.258 15.519 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.324 -7.440 14.870 0.00 0.00 0.065 A ATOM 6 C UNL d 1 3.949 -7.433 13.535 0.00 0.00 0.037 A ATOM 7 C UNL d 1 3.923 -6.229 12.826 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 4.347 -8.640 15.515 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 5.271 -8.861 15.724 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 4.685 -3.924 11.212 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 5.962 -4.386 10.855 0.00 0.00 0.010 A ATOM 12 C UNL d 1 6.339 -4.477 9.512 0.00 0.00 0.037 A ATOM 13 C UNL d 1 5.434 -4.118 8.520 0.00 0.00 0.065 A ATOM 14 C UNL d 1 4.150 -3.699 8.849 0.00 0.00 0.037 A ATOM 15 C UNL d 1 3.778 -3.596 10.192 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 5.771 -4.165 7.199 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 5.046 -4.591 6.714 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -0.5 1.233 5.872 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 4.457 -3.160 10.773 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 5.316 -3.824 9.717 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.926 -3.827 8.370 0.00 0.00 0.010 A ATOM 4 C UNL d 1 5.694 -4.486 7.404 0.00 0.00 0.037 A ATOM 5 C UNL d 1 6.854 -5.150 7.789 0.00 0.00 0.065 A ATOM 6 C UNL d 1 7.265 -5.150 9.114 0.00 0.00 0.037 A ATOM 7 C UNL d 1 6.501 -4.486 10.078 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 7.623 -5.823 6.887 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 7.684 -5.292 6.075 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 4.359 -3.959 12.054 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.707 -3.381 13.286 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.709 -4.143 14.458 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.350 -5.484 14.404 0.00 0.00 0.065 A ATOM 14 C UNL d 1 3.961 -6.067 13.204 0.00 0.00 0.037 A ATOM 15 C UNL d 1 3.971 -5.308 12.030 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 4.366 -6.269 15.520 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 4.870 -7.074 15.318 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -0.5 1.244 1.841 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 4.356 -3.212 10.702 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 4.306 -3.986 12.003 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.681 -3.383 13.213 0.00 0.00 0.010 A ATOM 4 C UNL d 1 4.684 -4.114 14.407 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.319 -5.455 14.387 0.00 0.00 0.065 A ATOM 6 C UNL d 1 3.934 -6.069 13.204 0.00 0.00 0.037 A ATOM 7 C UNL d 1 3.924 -5.337 12.013 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 4.327 -6.213 15.520 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 3.592 -6.848 15.473 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 5.263 -3.841 9.667 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.910 -3.833 8.308 0.00 0.00 0.010 A ATOM 12 C UNL d 1 5.698 -4.494 7.361 0.00 0.00 0.037 A ATOM 13 C UNL d 1 6.850 -5.155 7.769 0.00 0.00 0.065 A ATOM 14 C UNL d 1 7.242 -5.140 9.103 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.447 -4.490 10.050 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 7.631 -5.836 6.881 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 7.793 -6.725 7.238 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -0.3 0.246 5.845 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 4.264 -3.708 12.753 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 4.663 -3.787 11.294 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 3.728 -3.535 10.278 0.00 0.00 0.010 A ATOM 4 C UNL d 1 4.084 -3.659 8.931 0.00 0.00 0.037 A ATOM 5 C UNL d 1 5.379 -4.044 8.599 0.00 0.00 0.065 A ATOM 6 C UNL d 1 6.322 -4.286 9.587 0.00 0.00 0.037 A ATOM 7 C UNL d 1 5.969 -4.155 10.932 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 5.766 -4.199 7.301 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 6.593 -3.706 7.165 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 4.335 -5.041 13.465 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.043 -6.232 12.781 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.015 -7.456 13.456 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.292 -7.493 14.818 0.00 0.00 0.065 A ATOM 14 C UNL d 1 4.624 -6.333 15.506 0.00 0.00 0.037 A ATOM 15 C UNL d 1 4.640 -5.109 14.834 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 4.248 -8.663 15.520 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 3.428 -9.128 15.285 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -0.2 1.235 5.829 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 4.527 -3.193 10.753 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 5.335 -3.911 9.692 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 6.530 -4.569 10.020 0.00 0.00 0.010 A ATOM 4 C UNL d 1 7.302 -5.187 9.030 0.00 0.00 0.037 A ATOM 5 C UNL d 1 6.881 -5.140 7.706 0.00 0.00 0.065 A ATOM 6 C UNL d 1 5.697 -4.504 7.360 0.00 0.00 0.037 A ATOM 7 C UNL d 1 4.922 -3.893 8.349 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 7.610 -5.709 6.704 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 7.005 -6.193 6.118 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 4.393 -3.982 12.038 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.733 -3.401 13.270 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.701 -4.154 14.448 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.317 -5.489 14.398 0.00 0.00 0.065 A ATOM 14 C UNL d 1 3.936 -6.072 13.195 0.00 0.00 0.037 A ATOM 15 C UNL d 1 3.980 -5.323 12.017 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 4.300 -6.266 15.519 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 3.857 -5.769 16.226 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: 0.2 1.251 2.190 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 4.395 -3.158 10.696 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 4.411 -3.982 11.967 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.044 -5.336 11.951 0.00 0.00 0.010 A ATOM 4 C UNL d 1 4.010 -6.082 13.135 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.336 -5.468 14.339 0.00 0.00 0.065 A ATOM 6 C UNL d 1 4.712 -4.133 14.376 0.00 0.00 0.037 A ATOM 7 C UNL d 1 4.754 -3.390 13.194 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 4.296 -6.148 15.520 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 4.144 -7.089 15.330 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 5.188 -3.783 9.568 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.702 -3.752 8.251 0.00 0.00 0.010 A ATOM 12 C UNL d 1 5.383 -4.409 7.223 0.00 0.00 0.037 A ATOM 13 C UNL d 1 6.562 -5.089 7.506 0.00 0.00 0.065 A ATOM 14 C UNL d 1 7.083 -5.097 8.794 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.395 -4.451 9.824 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 7.242 -5.766 6.537 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 6.903 -6.676 6.507 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: 0.6 1.322 5.904 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 4.666 -3.156 10.659 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 5.458 -3.863 9.578 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 5.028 -3.846 8.243 0.00 0.00 0.010 A ATOM 4 C UNL d 1 5.732 -4.543 7.255 0.00 0.00 0.037 A ATOM 5 C UNL d 1 6.866 -5.267 7.606 0.00 0.00 0.065 A ATOM 6 C UNL d 1 7.316 -5.289 8.918 0.00 0.00 0.037 A ATOM 7 C UNL d 1 6.617 -4.587 9.904 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 7.572 -5.978 6.682 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 7.265 -5.725 5.796 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 4.573 -3.947 11.946 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 4.209 -5.303 11.927 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.030 -6.012 13.118 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.228 -5.369 14.334 0.00 0.00 0.065 A ATOM 14 C UNL d 1 4.630 -4.039 14.377 0.00 0.00 0.037 A ATOM 15 C UNL d 1 4.796 -3.328 13.186 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 4.036 -6.017 15.520 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 3.177 -6.468 15.485 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: 0.6 4.264 5.238 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 6.975 -5.228 8.702 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 7.764 -4.417 9.709 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 9.167 -4.395 9.675 0.00 0.00 0.010 A ATOM 4 C UNL d 1 9.895 -3.687 10.638 0.00 0.00 0.037 A ATOM 5 C UNL d 1 9.217 -3.005 11.642 0.00 0.00 0.065 A ATOM 6 C UNL d 1 7.831 -3.004 11.688 0.00 0.00 0.037 A ATOM 7 C UNL d 1 7.103 -3.704 10.723 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 9.884 -2.319 12.613 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 10.837 -2.376 12.434 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 5.624 -4.629 8.378 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 5.256 -4.376 7.046 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.049 -3.736 6.748 0.00 0.00 0.037 A ATOM 13 C UNL d 1 3.200 -3.358 7.781 0.00 0.00 0.065 A ATOM 14 C UNL d 1 3.525 -3.636 9.103 0.00 0.00 0.037 A ATOM 15 C UNL d 1 4.737 -4.264 9.402 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 2.027 -2.707 7.534 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 1.916 -2.015 8.207 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL