MODEL 1 REMARK VINA RESULT: -7.9 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 1 112.517 85.790 48.784 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 111.973 84.566 49.490 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 110.608 84.461 49.801 0.00 0.00 0.010 A ATOM 4 C UNL d 1 110.117 83.353 50.500 0.00 0.00 0.037 A ATOM 5 C UNL d 1 110.994 82.350 50.895 0.00 0.00 0.065 A ATOM 6 C UNL d 1 112.345 82.427 50.588 0.00 0.00 0.037 A ATOM 7 C UNL d 1 112.835 83.530 49.884 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 110.565 81.262 51.595 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 110.072 80.680 50.993 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 113.034 86.848 49.734 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 113.512 86.493 51.006 0.00 0.00 0.010 A ATOM 12 C UNL d 1 113.903 87.474 51.922 0.00 0.00 0.037 A ATOM 13 C UNL d 1 113.828 88.815 51.564 0.00 0.00 0.065 A ATOM 14 C UNL d 1 113.399 89.187 50.296 0.00 0.00 0.037 A ATOM 15 C UNL d 1 112.996 88.207 49.385 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 114.173 89.804 52.438 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 113.551 89.782 53.184 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -7.9 0.982 5.834 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 1 111.457 85.909 48.997 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 112.080 87.027 49.807 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 113.143 87.783 49.290 0.00 0.00 0.010 A ATOM 4 C UNL d 1 113.752 88.781 50.059 0.00 0.00 0.037 A ATOM 5 C UNL d 1 113.300 89.018 51.353 0.00 0.00 0.065 A ATOM 6 C UNL d 1 112.243 88.290 51.880 0.00 0.00 0.037 A ATOM 7 C UNL d 1 111.630 87.299 51.109 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 113.876 89.965 52.147 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 113.271 90.723 52.213 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 111.577 84.554 49.659 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 110.435 83.887 50.135 0.00 0.00 0.010 A ATOM 12 C UNL d 1 110.551 82.680 50.830 0.00 0.00 0.037 A ATOM 13 C UNL d 1 111.809 82.128 51.041 0.00 0.00 0.065 A ATOM 14 C UNL d 1 112.948 82.748 50.543 0.00 0.00 0.037 A ATOM 15 C UNL d 1 112.833 83.961 49.859 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 111.967 80.967 51.739 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 111.090 80.572 51.876 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -7.8 0.964 1.324 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 1 111.568 85.925 48.992 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 111.639 84.578 49.681 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 110.475 83.940 50.137 0.00 0.00 0.010 A ATOM 4 C UNL d 1 110.548 82.721 50.819 0.00 0.00 0.037 A ATOM 5 C UNL d 1 111.790 82.141 51.053 0.00 0.00 0.065 A ATOM 6 C UNL d 1 112.952 82.748 50.602 0.00 0.00 0.037 A ATOM 7 C UNL d 1 112.880 83.963 49.914 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 111.911 80.965 51.731 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 111.156 80.397 51.503 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 112.146 87.052 49.822 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 113.242 87.794 49.353 0.00 0.00 0.010 A ATOM 12 C UNL d 1 113.838 88.772 50.155 0.00 0.00 0.037 A ATOM 13 C UNL d 1 113.330 89.020 51.425 0.00 0.00 0.065 A ATOM 14 C UNL d 1 112.220 88.326 51.893 0.00 0.00 0.037 A ATOM 15 C UNL d 1 111.633 87.340 51.096 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 113.900 89.945 52.249 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 113.235 90.624 52.451 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -7.7 0.456 5.846 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 1 112.716 85.483 49.211 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 113.076 86.674 50.075 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 112.872 87.984 49.615 0.00 0.00 0.010 A ATOM 4 C UNL d 1 113.253 89.083 50.394 0.00 0.00 0.037 A ATOM 5 C UNL d 1 113.848 88.870 51.632 0.00 0.00 0.065 A ATOM 6 C UNL d 1 114.049 87.583 52.111 0.00 0.00 0.037 A ATOM 7 C UNL d 1 113.662 86.486 51.337 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 114.256 89.908 52.416 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 113.663 89.967 53.184 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 112.164 84.316 50.001 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 112.944 83.168 50.216 0.00 0.00 0.010 A ATOM 12 C UNL d 1 112.407 82.051 50.864 0.00 0.00 0.037 A ATOM 13 C UNL d 1 111.091 82.085 51.310 0.00 0.00 0.065 A ATOM 14 C UNL d 1 110.315 83.226 51.145 0.00 0.00 0.037 A ATOM 15 C UNL d 1 110.848 84.337 50.487 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 110.520 81.006 51.921 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 110.428 81.206 52.867 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -7.7 1.093 1.775 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 1 112.882 85.786 49.769 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 112.224 84.521 50.281 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 110.931 84.552 50.826 0.00 0.00 0.010 A ATOM 4 C UNL d 1 110.346 83.392 51.346 0.00 0.00 0.037 A ATOM 5 C UNL d 1 111.059 82.199 51.327 0.00 0.00 0.065 A ATOM 6 C UNL d 1 112.334 82.143 50.783 0.00 0.00 0.037 A ATOM 7 C UNL d 1 112.917 83.299 50.257 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 110.539 81.049 51.841 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 110.327 81.197 52.778 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 113.565 86.586 50.856 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 113.807 87.959 50.687 0.00 0.00 0.010 A ATOM 12 C UNL d 1 114.521 88.683 51.647 0.00 0.00 0.037 A ATOM 13 C UNL d 1 114.985 88.036 52.786 0.00 0.00 0.065 A ATOM 14 C UNL d 1 114.722 86.688 52.994 0.00 0.00 0.037 A ATOM 15 C UNL d 1 114.019 85.963 52.029 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 115.710 88.699 53.733 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 115.139 88.849 54.504 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -7.7 1.336 6.036 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 1 112.924 85.739 50.124 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 113.740 86.511 51.140 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 114.254 85.876 52.282 0.00 0.00 0.010 A ATOM 4 C UNL d 1 114.964 86.601 53.245 0.00 0.00 0.037 A ATOM 5 C UNL d 1 115.153 87.968 53.070 0.00 0.00 0.065 A ATOM 6 C UNL d 1 114.664 88.613 51.944 0.00 0.00 0.037 A ATOM 7 C UNL d 1 113.961 87.888 50.978 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 115.819 88.719 53.991 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 115.197 88.971 54.694 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 112.320 84.469 50.682 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 112.926 83.225 50.444 0.00 0.00 0.010 A ATOM 12 C UNL d 1 112.322 82.041 50.877 0.00 0.00 0.037 A ATOM 13 C UNL d 1 111.115 82.099 51.562 0.00 0.00 0.065 A ATOM 14 C UNL d 1 110.518 83.321 51.846 0.00 0.00 0.037 A ATOM 15 C UNL d 1 111.115 84.503 51.402 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 110.478 80.965 51.977 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 109.595 81.211 52.296 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -7.6 1.179 5.925 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 1 112.761 85.695 49.852 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 113.523 86.475 50.904 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 113.880 87.815 50.688 0.00 0.00 0.010 A ATOM 4 C UNL d 1 114.629 88.518 51.639 0.00 0.00 0.037 A ATOM 5 C UNL d 1 115.029 87.875 52.805 0.00 0.00 0.065 A ATOM 6 C UNL d 1 114.678 86.555 53.044 0.00 0.00 0.037 A ATOM 7 C UNL d 1 113.924 85.854 52.099 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 115.777 88.512 53.750 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 115.848 87.936 54.529 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 112.145 84.419 50.384 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 110.839 84.418 50.899 0.00 0.00 0.010 A ATOM 12 C UNL d 1 110.300 83.265 51.477 0.00 0.00 0.037 A ATOM 13 C UNL d 1 111.063 82.104 51.529 0.00 0.00 0.065 A ATOM 14 C UNL d 1 112.342 82.071 50.987 0.00 0.00 0.037 A ATOM 15 C UNL d 1 112.885 83.227 50.421 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 110.585 80.965 52.110 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 109.710 80.776 51.733 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -7.6 1.608 2.407 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 1 113.910 84.318 52.355 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 112.678 83.904 51.577 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 112.747 83.663 50.196 0.00 0.00 0.010 A ATOM 4 C UNL d 1 111.597 83.331 49.470 0.00 0.00 0.037 A ATOM 5 C UNL d 1 110.374 83.249 50.126 0.00 0.00 0.065 A ATOM 6 C UNL d 1 110.285 83.473 51.492 0.00 0.00 0.037 A ATOM 7 C UNL d 1 111.434 83.796 52.219 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 109.225 82.950 49.457 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 109.076 83.630 48.778 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 114.124 85.815 52.383 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 114.732 86.429 53.490 0.00 0.00 0.010 A ATOM 12 C UNL d 1 114.847 87.820 53.563 0.00 0.00 0.037 A ATOM 13 C UNL d 1 114.364 88.603 52.520 0.00 0.00 0.065 A ATOM 14 C UNL d 1 113.797 88.015 51.396 0.00 0.00 0.037 A ATOM 15 C UNL d 1 113.671 86.625 51.330 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 114.431 89.965 52.565 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 113.655 90.292 53.048 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -7.5 1.838 2.612 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 1 113.609 84.332 52.498 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 112.429 83.905 51.649 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 112.530 83.854 50.250 0.00 0.00 0.010 A ATOM 4 C UNL d 1 111.424 83.509 49.466 0.00 0.00 0.037 A ATOM 5 C UNL d 1 110.211 83.222 50.082 0.00 0.00 0.065 A ATOM 6 C UNL d 1 110.092 83.256 51.464 0.00 0.00 0.037 A ATOM 7 C UNL d 1 111.198 83.592 52.248 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 109.101 82.903 49.358 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 108.342 82.849 49.963 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 113.766 85.834 52.590 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 112.671 86.682 52.362 0.00 0.00 0.010 A ATOM 12 C UNL d 1 112.832 88.071 52.353 0.00 0.00 0.037 A ATOM 13 C UNL d 1 114.089 88.616 52.585 0.00 0.00 0.065 A ATOM 14 C UNL d 1 115.178 87.798 52.855 0.00 0.00 0.037 A ATOM 15 C UNL d 1 115.020 86.410 52.851 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 114.294 89.965 52.557 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 115.209 90.139 52.832 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL