MODEL 1 REMARK VINA RESULT: -7.4 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 -6.308 -2.687 -0.428 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -5.142 -3.576 -0.810 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -5.355 -4.891 -1.251 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -4.275 -5.728 -1.553 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -2.978 -5.250 -1.406 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -2.745 -3.949 -0.982 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -3.823 -3.111 -0.687 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -1.894 -6.034 -1.668 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -2.056 -6.919 -1.299 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -6.174 -2.087 0.955 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -6.412 -0.720 1.166 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.199 -0.143 2.422 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -5.759 -0.937 3.475 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.558 -2.300 3.299 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -5.759 -2.874 2.041 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -5.512 -0.408 4.708 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -4.886 0.327 4.604 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -7.3 0.396 5.856 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 -6.043 -2.204 -0.533 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -5.980 -1.842 0.937 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -6.249 -0.534 1.367 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.139 -0.189 2.719 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.752 -1.154 3.642 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.491 -2.456 3.239 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -5.608 -2.803 1.891 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.611 -0.861 4.965 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -4.666 -0.733 5.155 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -5.101 -3.325 -0.913 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -5.600 -4.593 -1.253 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -4.731 -5.657 -1.513 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -3.358 -5.452 -1.447 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -2.841 -4.196 -1.154 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -3.710 -3.136 -0.882 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -2.476 -6.470 -1.666 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -1.868 -6.514 -0.910 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -7.3 1.848 5.949 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 -5.312 -1.223 1.935 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -5.258 -1.738 3.359 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -6.435 -2.042 4.059 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.385 -2.468 5.392 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.154 -2.582 6.027 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.977 -2.297 5.350 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.025 -1.879 4.018 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.057 -2.972 7.329 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -4.119 -3.119 7.539 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -4.840 -2.235 0.915 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -5.678 -3.287 0.512 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -5.214 -4.278 -0.358 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -3.912 -4.212 -0.839 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.078 -3.157 -0.487 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -3.539 -2.174 0.392 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -3.411 -5.174 -1.667 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -2.836 -4.743 -2.322 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -7.2 1.832 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 -5.569 -1.232 1.933 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -5.365 -1.686 3.364 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -4.074 -1.844 3.891 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -3.887 -2.314 5.196 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.994 -2.635 5.973 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -6.280 -2.476 5.475 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -6.467 -2.000 4.175 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -4.861 -3.116 7.241 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -4.970 -2.378 7.865 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -5.014 -2.201 0.913 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -5.780 -3.293 0.475 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -5.238 -4.243 -0.396 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -3.929 -4.097 -0.841 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.167 -3.002 -0.454 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -3.705 -2.059 0.426 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -3.353 -5.017 -1.668 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -3.845 -5.850 -1.586 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -7.2 1.841 2.658 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 -5.512 -1.218 1.926 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -4.968 -2.220 0.929 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -5.757 -3.292 0.484 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -5.235 -4.247 -0.397 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -3.918 -4.132 -0.827 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.124 -3.074 -0.408 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -3.646 -2.117 0.465 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -3.360 -5.049 -1.668 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -3.888 -5.864 -1.630 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -5.334 -1.650 3.366 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -4.050 -1.769 3.922 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -3.877 -2.257 5.220 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.989 -2.617 5.972 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -6.271 -2.467 5.457 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -6.444 -1.991 4.155 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -4.862 -3.124 7.232 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -3.916 -3.243 7.418 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -7.1 1.774 2.464 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 -5.421 -1.274 1.832 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -4.847 -2.284 0.859 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -5.617 -3.366 0.408 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -5.069 -4.326 -0.450 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -3.743 -4.207 -0.851 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -2.966 -3.139 -0.425 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -3.516 -2.176 0.425 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -3.159 -5.128 -1.668 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -2.449 -5.573 -1.175 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -5.467 -1.778 3.259 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -6.697 -1.990 3.902 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.744 -2.365 5.248 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -5.559 -2.540 5.952 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -4.330 -2.377 5.325 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -4.283 -1.991 3.983 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -5.562 -2.878 7.274 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.466 -2.772 7.613 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -6.9 2.075 3.132 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 -5.466 -1.145 2.428 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -4.948 -2.099 1.372 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -3.638 -1.988 0.883 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -3.178 -2.837 -0.130 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -4.034 -3.795 -0.660 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.330 -3.930 -0.183 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -5.788 -3.088 0.833 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -3.638 -4.630 -1.662 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -2.925 -4.198 -2.162 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -5.910 -1.841 3.697 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -7.275 -1.976 3.998 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -7.687 -2.533 5.212 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.734 -2.969 6.124 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.379 -2.884 5.830 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -4.967 -2.316 4.622 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -7.094 -3.493 7.332 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.432 -3.224 7.990 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -6.9 2.431 6.239 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 -5.314 -1.278 2.839 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -6.648 -1.689 3.426 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.850 -1.365 2.778 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -9.083 -1.700 3.348 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -9.114 -2.355 4.574 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -7.938 -2.695 5.227 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -6.706 -2.368 4.655 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -10.292 -2.683 5.178 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -10.987 -2.094 4.840 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -4.871 -2.156 1.689 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.590 -2.009 1.131 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -3.211 -2.752 0.009 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.107 -3.654 -0.551 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.364 -3.846 0.010 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -5.748 -3.095 1.124 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -3.786 -4.377 -1.663 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -3.191 -5.097 -1.396 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -6.9 2.085 6.104 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 -5.554 -1.097 2.417 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -5.982 -1.775 3.703 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.340 -1.985 3.988 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -7.735 -2.564 5.199 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -6.768 -2.928 6.131 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.420 -2.740 5.864 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -5.024 -2.168 4.652 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -7.106 -3.476 7.332 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -6.554 -4.262 7.480 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -5.009 -2.060 1.386 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.667 -1.986 0.979 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -3.183 -2.811 -0.041 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -4.037 -3.723 -0.648 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.358 -3.843 -0.233 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -5.845 -3.010 0.777 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -3.612 -4.526 -1.666 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -3.935 -5.427 -1.498 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL