MODEL 1 REMARK VINA RESULT: -5.4 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 -4.555 -0.846 3.397 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -5.254 -1.225 2.108 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -4.574 -1.922 1.098 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -5.206 -2.226 -0.113 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -6.522 -1.823 -0.317 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -7.217 -1.143 0.672 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -6.588 -0.846 1.885 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -7.172 -2.078 -1.487 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -7.226 -3.041 -1.608 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -3.713 -1.965 3.972 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -2.312 -1.868 3.990 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -1.528 -2.936 4.432 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -2.143 -4.103 4.871 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.528 -4.206 4.901 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -4.312 -3.142 4.447 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -1.413 -5.179 5.284 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -0.642 -5.267 4.700 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -5.4 0.077 5.818 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 -4.542 -0.841 3.398 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -3.668 -1.952 3.943 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -2.269 -1.852 3.902 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -1.463 -2.901 4.358 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -2.059 -4.058 4.849 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.441 -4.173 4.908 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.246 -3.123 4.460 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -1.316 -5.114 5.284 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -1.804 -5.564 5.994 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -5.274 -1.224 2.130 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -4.624 -1.956 1.123 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -5.266 -2.230 -0.088 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.566 -1.783 -0.291 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -7.244 -1.094 0.707 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -6.598 -0.809 1.913 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -7.218 -2.005 -1.469 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -8.152 -2.181 -1.272 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -5.4 1.327 6.047 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 -6.001 -3.242 4.527 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -4.631 -3.838 4.776 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -3.485 -3.030 4.781 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -2.215 -3.589 4.960 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -2.091 -4.964 5.127 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.213 -5.781 5.137 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.481 -5.222 4.966 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -0.874 -5.557 5.283 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -0.238 -4.884 5.578 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -6.154 -2.653 3.141 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -6.320 -1.270 2.967 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.555 -0.732 1.698 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.612 -1.577 0.596 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -6.409 -2.944 0.739 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -6.186 -3.483 2.009 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.868 -1.096 -0.655 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -7.814 -1.213 -0.838 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -5.4 1.301 1.679 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 -6.087 -3.328 4.329 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -6.222 -2.862 2.894 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -5.993 -3.743 1.826 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.068 -3.297 0.502 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -6.364 -1.963 0.245 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -6.605 -1.077 1.285 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -6.538 -1.523 2.608 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -6.426 -1.478 -1.027 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -7.190 -0.880 -1.093 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -4.705 -3.847 4.661 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.602 -2.978 4.686 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -2.311 -3.468 4.899 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -2.119 -4.830 5.101 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.200 -5.703 5.122 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -4.489 -5.214 4.896 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -0.872 -5.353 5.284 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -0.221 -4.705 4.966 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -5.4 1.038 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 -5.442 -1.355 3.417 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -5.834 -1.474 1.959 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.040 -0.929 1.492 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -7.425 -1.084 0.155 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -6.604 -1.795 -0.714 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.403 -2.333 -0.276 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -5.014 -2.171 1.057 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -6.947 -1.990 -2.019 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -7.321 -1.164 -2.368 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -4.872 -2.635 3.989 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.485 -2.790 4.150 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -2.948 -4.003 4.588 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -3.798 -5.064 4.880 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.175 -4.919 4.769 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -5.711 -3.711 4.319 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -3.312 -6.273 5.284 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -4.054 -6.803 5.618 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -5.4 0.998 1.698 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 -6.059 -1.374 3.334 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -6.295 -1.493 1.843 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.212 -0.655 1.190 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -7.467 -0.801 -0.178 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -6.807 -1.794 -0.894 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.888 -2.626 -0.272 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -5.628 -2.476 1.093 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -7.038 -1.987 -2.223 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -7.400 -2.881 -2.348 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -4.677 -1.821 3.759 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.541 -1.094 3.370 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -2.257 -1.554 3.680 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -2.107 -2.739 4.391 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -3.218 -3.453 4.822 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -4.500 -2.999 4.501 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -0.872 -3.237 4.688 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -0.678 -3.033 5.618 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -5.3 1.430 5.852 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 -2.328 -1.074 2.023 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -1.889 -2.243 2.881 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -1.439 -3.436 2.295 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -1.084 -4.532 3.088 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -1.186 -4.438 4.472 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -1.618 -3.264 5.072 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -1.966 -2.166 4.281 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -0.872 -5.486 5.284 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -0.055 -5.897 4.956 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -3.814 -1.065 1.740 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -4.686 -0.297 2.528 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.069 -0.358 2.331 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.583 -1.180 1.334 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.736 -1.916 0.515 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -4.355 -1.863 0.720 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -7.927 -1.290 1.128 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -8.227 -2.127 1.517 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -5.2 3.075 4.103 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 -2.636 -0.396 1.303 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -2.390 -1.320 0.129 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -3.452 -1.764 -0.673 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -3.230 -2.659 -1.725 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -1.940 -3.118 -1.971 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -0.873 -2.684 -1.198 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -1.094 -1.784 -0.152 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -1.678 -4.006 -2.971 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -1.992 -3.629 -3.810 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -3.532 -1.000 2.362 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -3.056 -2.015 3.207 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -3.907 -2.642 4.122 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -5.236 -2.245 4.204 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.719 -1.214 3.407 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -4.872 -0.597 2.483 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.106 -2.850 5.063 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -5.911 -3.801 5.074 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -5.2 1.845 5.708 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 -5.925 -1.516 1.871 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -4.653 -1.707 2.671 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -3.418 -1.260 2.176 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -2.237 -1.483 2.893 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -2.291 -2.163 4.104 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -3.502 -2.605 4.617 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -4.682 -2.375 3.906 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -1.165 -2.423 4.827 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -0.427 -1.921 4.441 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -6.073 -2.508 0.738 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -6.328 -2.065 -0.570 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.559 -2.980 -1.602 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.522 -4.342 -1.331 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -6.230 -4.804 -0.053 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -6.012 -3.890 0.980 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.770 -5.267 -2.303 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.783 -6.146 -1.891 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL