MODEL 1 REMARK VINA RESULT: -5.1 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 -2.018 -1.697 8.483 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -0.732 -1.843 9.269 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -0.739 -1.809 10.672 0.00 0.00 0.010 A ATOM 4 C UNL d 1 0.456 -1.891 11.396 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.662 -2.001 10.713 0.00 0.00 0.065 A ATOM 6 C UNL d 1 1.691 -2.048 9.327 0.00 0.00 0.037 A ATOM 7 C UNL d 1 0.498 -1.972 8.604 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 2.853 -2.063 11.374 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 2.885 -1.341 12.023 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.726 -0.383 8.732 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -2.105 0.835 8.411 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -2.715 2.053 8.727 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -3.955 2.056 9.354 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -4.607 0.864 9.643 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -3.992 -0.353 9.339 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -4.571 3.222 9.704 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -3.894 3.839 10.028 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -5.0 0.338 5.893 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 -2.251 -1.471 8.402 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -2.878 -0.115 8.652 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -2.132 1.063 8.496 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -2.698 2.311 8.778 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.012 2.380 9.226 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -4.772 1.229 9.378 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.210 -0.017 9.089 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -4.599 3.572 9.534 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -3.905 4.200 9.795 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -0.993 -1.706 9.208 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -1.030 -1.689 10.612 0.00 0.00 0.010 A ATOM 12 C UNL d 1 0.145 -1.811 11.359 0.00 0.00 0.037 A ATOM 13 C UNL d 1 1.361 -1.964 10.704 0.00 0.00 0.065 A ATOM 14 C UNL d 1 1.417 -2.025 9.317 0.00 0.00 0.037 A ATOM 15 C UNL d 1 0.244 -1.890 8.570 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 2.534 -2.058 11.396 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 2.336 -1.968 12.343 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -5.0 1.444 5.973 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 -2.882 -0.723 10.463 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -3.465 0.497 9.780 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -4.709 0.434 9.133 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -5.221 1.548 8.458 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.483 2.725 8.423 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.257 2.813 9.065 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -2.747 1.704 9.746 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -4.932 3.829 7.761 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -5.786 3.616 7.348 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -1.550 -1.151 9.888 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -0.366 -0.981 10.623 0.00 0.00 0.010 A ATOM 12 C UNL d 1 0.876 -1.288 10.059 0.00 0.00 0.037 A ATOM 13 C UNL d 1 0.936 -1.778 8.760 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -0.225 -1.994 8.029 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -1.465 -1.676 8.588 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 2.130 -2.063 8.164 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 2.836 -1.936 8.818 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.9 1.421 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 -2.838 -0.751 10.332 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -3.379 0.497 9.664 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -2.673 1.708 9.721 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -3.199 2.871 9.149 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.440 2.824 8.524 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.151 1.635 8.447 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.623 0.471 9.012 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.003 3.935 7.971 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -4.318 4.416 7.476 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -1.482 -1.169 9.807 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -0.320 -0.935 10.561 0.00 0.00 0.010 A ATOM 12 C UNL d 1 0.942 -1.233 10.040 0.00 0.00 0.037 A ATOM 13 C UNL d 1 1.046 -1.781 8.766 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -0.092 -2.060 8.020 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -1.353 -1.750 8.535 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 2.260 -2.060 8.210 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 2.940 -1.574 8.705 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.9 0.481 1.286 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 -1.803 -1.254 8.248 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -0.576 -1.521 9.095 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -0.695 -1.820 10.461 0.00 0.00 0.010 A ATOM 4 C UNL d 1 0.443 -2.015 11.252 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.703 -1.902 10.677 0.00 0.00 0.065 A ATOM 6 C UNL d 1 1.844 -1.619 9.326 0.00 0.00 0.037 A ATOM 7 C UNL d 1 0.709 -1.431 8.534 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 2.840 -2.063 11.412 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 2.604 -2.474 12.260 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.525 0.021 8.627 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.923 0.040 8.756 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -4.601 1.235 9.013 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -3.881 2.415 9.153 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -2.494 2.413 9.071 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -1.817 1.221 8.803 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -4.506 3.607 9.376 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -5.304 3.640 8.823 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -4.9 2.012 5.495 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 -1.060 -0.705 7.917 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -2.433 -0.806 8.549 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -3.314 0.286 8.536 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -4.561 0.207 9.165 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.925 -0.966 9.816 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -4.075 -2.062 9.832 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -2.832 -1.987 9.197 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -6.120 -1.083 10.461 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -6.823 -0.761 9.871 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 0.045 -0.467 8.924 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 0.828 -1.535 9.390 0.00 0.00 0.010 A ATOM 12 C UNL d 1 1.786 -1.335 10.389 0.00 0.00 0.037 A ATOM 13 C UNL d 1 1.972 -0.063 10.915 0.00 0.00 0.065 A ATOM 14 C UNL d 1 1.238 1.017 10.439 0.00 0.00 0.037 A ATOM 15 C UNL d 1 0.272 0.815 9.450 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 2.877 0.169 11.910 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 3.744 0.326 11.503 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -4.9 2.005 2.497 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 -1.045 -0.827 7.969 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 0.039 -0.539 8.986 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 0.854 -1.569 9.481 0.00 0.00 0.010 A ATOM 4 C UNL d 1 1.820 -1.310 10.459 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.966 -0.017 10.950 0.00 0.00 0.065 A ATOM 6 C UNL d 1 1.179 1.018 10.468 0.00 0.00 0.037 A ATOM 7 C UNL d 1 0.219 0.762 9.486 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 2.879 0.279 11.918 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 3.770 0.143 11.555 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.431 -0.889 8.573 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.288 0.222 8.511 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -4.532 0.201 9.150 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.928 -0.937 9.842 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -4.114 -2.063 9.880 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -2.866 -2.038 9.253 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.121 -0.988 10.502 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.767 -0.462 10.003 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -4.9 1.429 2.168 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 -1.711 -0.510 11.030 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -0.473 -0.936 10.269 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 0.803 -0.523 10.681 0.00 0.00 0.010 A ATOM 4 C UNL d 1 1.941 -0.874 9.947 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.801 -1.634 8.792 0.00 0.00 0.065 A ATOM 6 C UNL d 1 0.550 -2.063 8.371 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -0.586 -1.719 9.108 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 2.878 -1.983 8.032 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 2.613 -1.977 7.097 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.560 0.492 10.278 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.874 0.173 9.898 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -4.628 1.058 9.123 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.075 2.273 8.735 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -2.792 2.628 9.135 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -2.034 1.738 9.900 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -4.767 3.152 7.955 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -4.885 2.753 7.077 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -4.8 2.853 3.390 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 -1.176 0.217 8.355 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -0.278 0.839 9.404 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -0.803 1.692 10.387 0.00 0.00 0.010 A ATOM 4 C UNL d 1 0.036 2.307 11.323 0.00 0.00 0.037 A ATOM 5 C UNL d 1 1.405 2.073 11.271 0.00 0.00 0.065 A ATOM 6 C UNL d 1 1.945 1.224 10.315 0.00 0.00 0.037 A ATOM 7 C UNL d 1 1.107 0.605 9.385 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 2.264 2.665 12.148 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 1.759 3.277 12.710 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -2.481 -0.304 8.917 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -2.513 -1.499 9.655 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -3.727 -2.034 10.095 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.913 -1.368 9.811 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -4.901 -0.162 9.120 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -3.689 0.365 8.668 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.121 -1.870 10.198 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.654 -2.028 9.402 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL