MODEL 1 REMARK VINA RESULT: -6.4 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 33.317 75.978 104.247 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 32.181 74.976 104.295 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.436 73.597 104.246 0.00 0.00 0.010 A ATOM 4 C UNL d 1 31.383 72.675 104.237 0.00 0.00 0.037 A ATOM 5 C UNL d 1 30.071 73.135 104.269 0.00 0.00 0.065 A ATOM 6 C UNL d 1 29.797 74.494 104.329 0.00 0.00 0.037 A ATOM 7 C UNL d 1 30.848 75.415 104.345 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 29.013 72.276 104.241 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 28.912 71.881 105.124 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.806 76.392 105.618 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.919 76.945 106.556 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.383 77.416 107.788 0.00 0.00 0.037 A ATOM 13 C UNL d 1 34.736 77.324 108.090 0.00 0.00 0.065 A ATOM 14 C UNL d 1 35.625 76.742 107.195 0.00 0.00 0.037 A ATOM 15 C UNL d 1 35.163 76.283 105.959 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.234 77.797 109.269 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 34.778 78.628 109.480 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -6.4 0.165 6.099 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 33.412 75.865 104.214 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 33.898 76.333 105.571 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.987 76.661 106.587 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.436 77.143 107.821 0.00 0.00 0.037 A ATOM 5 C UNL d 1 34.800 77.305 108.037 0.00 0.00 0.065 A ATOM 6 C UNL d 1 35.718 76.977 107.050 0.00 0.00 0.037 A ATOM 7 C UNL d 1 35.271 76.489 105.820 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 35.283 77.792 109.215 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 36.160 78.180 109.054 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 32.242 74.909 104.296 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.453 73.521 104.315 0.00 0.00 0.010 A ATOM 12 C UNL d 1 31.373 72.633 104.295 0.00 0.00 0.037 A ATOM 13 C UNL d 1 30.077 73.133 104.268 0.00 0.00 0.065 A ATOM 14 C UNL d 1 29.843 74.502 104.291 0.00 0.00 0.037 A ATOM 15 C UNL d 1 30.923 75.389 104.298 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 28.996 72.301 104.219 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 29.058 71.769 103.409 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 0.156 1.256 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 33.331 76.107 104.171 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 32.229 75.068 104.191 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 30.879 75.451 104.228 0.00 0.00 0.010 A ATOM 4 C UNL d 1 29.865 74.490 104.300 0.00 0.00 0.037 A ATOM 5 C UNL d 1 30.201 73.142 104.342 0.00 0.00 0.065 A ATOM 6 C UNL d 1 31.528 72.740 104.295 0.00 0.00 0.037 A ATOM 7 C UNL d 1 32.542 73.699 104.217 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 29.249 72.171 104.433 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 29.266 71.643 103.617 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.830 76.476 105.551 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.931 76.876 106.552 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.395 77.308 107.798 0.00 0.00 0.037 A ATOM 13 C UNL d 1 34.762 77.328 108.051 0.00 0.00 0.065 A ATOM 14 C UNL d 1 35.667 76.896 107.090 0.00 0.00 0.037 A ATOM 15 C UNL d 1 35.204 76.477 105.840 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.257 77.769 109.243 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 36.226 77.793 109.180 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -6.2 0.178 5.933 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 33.290 76.106 104.120 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 33.780 76.492 105.500 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.888 76.965 106.475 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.350 77.370 107.732 0.00 0.00 0.037 A ATOM 5 C UNL d 1 34.710 77.309 108.012 0.00 0.00 0.065 A ATOM 6 C UNL d 1 35.609 76.834 107.068 0.00 0.00 0.037 A ATOM 7 C UNL d 1 35.147 76.422 105.815 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 35.210 77.712 109.215 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 35.132 78.679 109.274 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 32.211 75.045 104.144 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 30.855 75.406 104.194 0.00 0.00 0.010 A ATOM 12 C UNL d 1 29.860 74.431 104.311 0.00 0.00 0.037 A ATOM 13 C UNL d 1 30.218 73.089 104.366 0.00 0.00 0.065 A ATOM 14 C UNL d 1 31.551 72.707 104.275 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.546 73.682 104.171 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 29.280 72.109 104.508 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 29.179 71.919 105.455 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -6.2 2.538 3.255 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 33.174 75.021 104.652 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 32.750 75.976 103.555 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 33.705 76.648 102.777 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.312 77.569 101.800 0.00 0.00 0.037 A ATOM 5 C UNL d 1 31.959 77.824 101.605 0.00 0.00 0.065 A ATOM 6 C UNL d 1 30.997 77.162 102.356 0.00 0.00 0.037 A ATOM 7 C UNL d 1 31.389 76.237 103.327 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 31.529 78.727 100.680 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 30.729 78.376 100.253 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.698 75.723 105.886 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.845 76.512 106.675 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.344 77.238 107.761 0.00 0.00 0.037 A ATOM 13 C UNL d 1 34.697 77.166 108.069 0.00 0.00 0.065 A ATOM 14 C UNL d 1 35.551 76.359 107.329 0.00 0.00 0.037 A ATOM 15 C UNL d 1 35.055 75.644 106.236 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.229 77.880 109.103 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 35.131 78.825 108.902 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -6.2 2.547 5.951 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 33.190 75.028 104.646 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 33.715 75.743 105.873 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.861 76.514 106.677 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.357 77.217 107.780 0.00 0.00 0.037 A ATOM 5 C UNL d 1 34.714 77.153 108.077 0.00 0.00 0.065 A ATOM 6 C UNL d 1 35.575 76.388 107.303 0.00 0.00 0.037 A ATOM 7 C UNL d 1 35.078 75.681 106.205 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 35.247 77.837 109.129 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 35.906 78.464 108.788 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 32.771 75.970 103.538 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 33.733 76.680 102.802 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.347 77.621 101.843 0.00 0.00 0.037 A ATOM 13 C UNL d 1 31.996 77.846 101.608 0.00 0.00 0.065 A ATOM 14 C UNL d 1 31.027 77.125 102.296 0.00 0.00 0.037 A ATOM 15 C UNL d 1 31.412 76.194 103.263 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 31.577 78.776 100.702 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 32.248 78.843 100.003 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -6.1 0.282 1.784 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 33.190 76.177 103.980 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 32.135 75.094 104.075 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 30.773 75.422 104.158 0.00 0.00 0.010 A ATOM 4 C UNL d 1 29.804 74.422 104.298 0.00 0.00 0.037 A ATOM 5 C UNL d 1 30.200 73.091 104.364 0.00 0.00 0.065 A ATOM 6 C UNL d 1 31.540 72.744 104.273 0.00 0.00 0.037 A ATOM 7 C UNL d 1 32.508 73.741 104.126 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 29.294 72.084 104.522 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 28.832 72.214 105.367 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.728 76.608 105.327 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 35.096 76.489 105.622 0.00 0.00 0.010 A ATOM 12 C UNL d 1 35.582 76.797 106.896 0.00 0.00 0.037 A ATOM 13 C UNL d 1 34.702 77.238 107.877 0.00 0.00 0.065 A ATOM 14 C UNL d 1 33.351 77.403 107.596 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.863 77.083 106.327 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.131 77.521 109.141 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 35.599 78.372 109.119 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -6.1 2.412 3.180 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 33.267 75.028 104.651 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 32.614 75.978 103.669 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 31.221 76.146 103.648 0.00 0.00 0.010 A ATOM 4 C UNL d 1 30.615 76.984 102.706 0.00 0.00 0.037 A ATOM 5 C UNL d 1 31.405 77.651 101.776 0.00 0.00 0.065 A ATOM 6 C UNL d 1 32.785 77.509 101.786 0.00 0.00 0.037 A ATOM 7 C UNL d 1 33.391 76.677 102.731 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 30.859 78.462 100.826 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 30.162 78.997 101.240 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 33.822 75.722 105.876 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.994 76.000 106.976 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.478 76.724 108.070 0.00 0.00 0.037 A ATOM 13 C UNL d 1 34.797 77.162 108.072 0.00 0.00 0.065 A ATOM 14 C UNL d 1 35.646 76.863 107.013 0.00 0.00 0.037 A ATOM 15 C UNL d 1 35.158 76.150 105.915 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.300 77.896 109.106 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 34.802 78.728 109.160 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -6.0 2.474 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 33.263 75.127 104.614 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 33.802 75.809 105.855 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.959 76.104 106.937 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.447 76.780 108.060 0.00 0.00 0.037 A ATOM 5 C UNL d 1 34.781 77.170 108.098 0.00 0.00 0.065 A ATOM 6 C UNL d 1 35.635 76.879 107.043 0.00 0.00 0.037 A ATOM 7 C UNL d 1 35.150 76.197 105.924 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 35.296 77.849 109.161 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 34.581 78.015 109.798 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 32.653 76.091 103.619 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 31.264 76.293 103.579 0.00 0.00 0.010 A ATOM 12 C UNL d 1 30.688 77.109 102.602 0.00 0.00 0.037 A ATOM 13 C UNL d 1 31.502 77.737 101.667 0.00 0.00 0.065 A ATOM 14 C UNL d 1 32.883 77.586 101.713 0.00 0.00 0.037 A ATOM 15 C UNL d 1 33.457 76.760 102.683 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 30.978 78.519 100.680 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 31.630 79.204 100.455 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL