MODEL 1 REMARK VINA RESULT: -4.8 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 19.554 -29.602 -0.007 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.494 -30.789 0.061 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 20.160 -31.928 0.809 0.00 0.00 0.010 A ATOM 4 C UNL d 1 21.052 -33.002 0.913 0.00 0.00 0.037 A ATOM 5 C UNL d 1 22.285 -32.931 0.275 0.00 0.00 0.065 A ATOM 6 C UNL d 1 22.631 -31.818 -0.479 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.738 -30.749 -0.590 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 23.194 -33.942 0.365 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 22.875 -34.588 1.017 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 18.597 -29.665 -1.178 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 18.734 -30.660 -2.160 0.00 0.00 0.010 A ATOM 12 C UNL d 1 17.912 -30.665 -3.291 0.00 0.00 0.037 A ATOM 13 C UNL d 1 16.942 -29.680 -3.437 0.00 0.00 0.065 A ATOM 14 C UNL d 1 16.761 -28.711 -2.458 0.00 0.00 0.037 A ATOM 15 C UNL d 1 17.591 -28.699 -1.334 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 16.139 -29.633 -4.539 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 16.057 -30.533 -4.895 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -4.7 0.162 5.909 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 19.622 -29.456 -0.008 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 18.680 -29.590 -1.186 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 18.928 -30.525 -2.203 0.00 0.00 0.010 A ATOM 4 C UNL d 1 18.085 -30.612 -3.316 0.00 0.00 0.037 A ATOM 5 C UNL d 1 16.995 -29.755 -3.417 0.00 0.00 0.065 A ATOM 6 C UNL d 1 16.724 -28.830 -2.418 0.00 0.00 0.037 A ATOM 7 C UNL d 1 17.561 -28.748 -1.302 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 16.158 -29.788 -4.493 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 16.408 -29.072 -5.101 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.582 -30.617 0.125 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 21.852 -30.566 -0.473 0.00 0.00 0.010 A ATOM 12 C UNL d 1 22.706 -31.672 -0.433 0.00 0.00 0.037 A ATOM 13 C UNL d 1 22.297 -32.830 0.217 0.00 0.00 0.065 A ATOM 14 C UNL d 1 21.062 -32.889 0.852 0.00 0.00 0.037 A ATOM 15 C UNL d 1 20.204 -31.788 0.801 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 23.088 -33.941 0.254 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 22.523 -34.722 0.132 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -4.7 0.129 5.978 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 19.446 -29.700 -0.061 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 18.521 -29.742 -1.259 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 18.624 -30.766 -2.213 0.00 0.00 0.010 A ATOM 4 C UNL d 1 17.804 -30.774 -3.346 0.00 0.00 0.037 A ATOM 5 C UNL d 1 16.882 -29.750 -3.530 0.00 0.00 0.065 A ATOM 6 C UNL d 1 16.756 -28.733 -2.595 0.00 0.00 0.037 A ATOM 7 C UNL d 1 17.570 -28.728 -1.459 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 16.077 -29.704 -4.628 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 15.438 -28.980 -4.514 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.405 -30.870 -0.004 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 20.118 -31.991 0.791 0.00 0.00 0.010 A ATOM 12 C UNL d 1 21.042 -33.031 0.921 0.00 0.00 0.037 A ATOM 13 C UNL d 1 22.254 -32.959 0.243 0.00 0.00 0.065 A ATOM 14 C UNL d 1 22.541 -31.880 -0.583 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.622 -30.834 -0.702 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 23.195 -33.940 0.365 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 23.521 -34.160 -0.523 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 1.586 6.194 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 20.948 -31.126 -1.126 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 19.622 -30.602 -1.638 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 19.222 -30.827 -2.964 0.00 0.00 0.010 A ATOM 4 C UNL d 1 18.022 -30.297 -3.449 0.00 0.00 0.037 A ATOM 5 C UNL d 1 17.222 -29.532 -2.607 0.00 0.00 0.065 A ATOM 6 C UNL d 1 17.592 -29.306 -1.290 0.00 0.00 0.037 A ATOM 7 C UNL d 1 18.788 -29.841 -0.802 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 16.055 -28.978 -3.041 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 15.496 -28.789 -2.269 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.845 -31.788 0.231 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 21.028 -31.041 1.406 0.00 0.00 0.010 A ATOM 12 C UNL d 1 21.028 -31.664 2.657 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.831 -33.038 2.738 0.00 0.00 0.065 A ATOM 14 C UNL d 1 20.606 -33.791 1.592 0.00 0.00 0.037 A ATOM 15 C UNL d 1 20.619 -33.169 0.341 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 20.852 -33.689 3.936 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 19.969 -34.060 4.096 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.6 1.617 2.233 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 20.883 -31.155 -1.118 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.778 -31.787 0.254 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 20.950 -31.018 1.415 0.00 0.00 0.010 A ATOM 4 C UNL d 1 20.904 -31.613 2.681 0.00 0.00 0.037 A ATOM 5 C UNL d 1 20.693 -32.983 2.785 0.00 0.00 0.065 A ATOM 6 C UNL d 1 20.509 -33.761 1.651 0.00 0.00 0.037 A ATOM 7 C UNL d 1 20.547 -33.166 0.387 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 20.662 -33.611 3.994 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 20.417 -34.541 3.854 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 19.565 -30.618 -1.632 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.183 -30.819 -2.968 0.00 0.00 0.010 A ATOM 12 C UNL d 1 18.012 -30.245 -3.471 0.00 0.00 0.037 A ATOM 13 C UNL d 1 17.211 -29.477 -2.634 0.00 0.00 0.065 A ATOM 14 C UNL d 1 17.547 -29.299 -1.298 0.00 0.00 0.037 A ATOM 15 C UNL d 1 18.724 -29.863 -0.799 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 16.075 -28.876 -3.093 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 15.649 -28.421 -2.348 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -4.6 1.654 6.191 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 20.095 -29.922 -0.113 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 18.843 -30.110 -0.943 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 17.952 -29.046 -1.152 0.00 0.00 0.010 A ATOM 4 C UNL d 1 16.769 -29.235 -1.877 0.00 0.00 0.037 A ATOM 5 C UNL d 1 16.474 -30.494 -2.386 0.00 0.00 0.065 A ATOM 6 C UNL d 1 17.346 -31.557 -2.201 0.00 0.00 0.037 A ATOM 7 C UNL d 1 18.530 -31.368 -1.484 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 15.324 -30.731 -3.079 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 14.634 -30.132 -2.748 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.310 -31.023 0.903 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.870 -30.869 2.227 0.00 0.00 0.010 A ATOM 12 C UNL d 1 20.149 -31.843 3.191 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.860 -32.981 2.829 0.00 0.00 0.065 A ATOM 14 C UNL d 1 21.268 -33.174 1.515 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.000 -32.195 0.555 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 21.177 -33.942 3.744 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 21.002 -34.810 3.347 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -4.5 1.732 2.408 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 20.261 -30.225 -0.351 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.418 -31.218 0.782 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 20.004 -30.896 2.083 0.00 0.00 0.010 A ATOM 4 C UNL d 1 20.197 -31.794 3.139 0.00 0.00 0.037 A ATOM 5 C UNL d 1 20.815 -33.015 2.893 0.00 0.00 0.065 A ATOM 6 C UNL d 1 21.223 -33.359 1.612 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.024 -32.465 0.556 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 21.044 -33.913 3.892 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 21.287 -34.765 3.493 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 18.934 -30.342 -1.068 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 18.047 -29.254 -1.110 0.00 0.00 0.010 A ATOM 12 C UNL d 1 16.781 -29.386 -1.689 0.00 0.00 0.037 A ATOM 13 C UNL d 1 16.403 -30.605 -2.240 0.00 0.00 0.065 A ATOM 14 C UNL d 1 17.281 -31.682 -2.248 0.00 0.00 0.037 A ATOM 15 C UNL d 1 18.540 -31.554 -1.658 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 15.167 -30.783 -2.789 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 14.509 -30.391 -2.192 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -4.5 1.688 6.015 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 20.211 -31.492 -2.321 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 18.923 -30.771 -2.660 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 18.299 -29.934 -1.722 0.00 0.00 0.010 A ATOM 4 C UNL d 1 17.082 -29.310 -2.018 0.00 0.00 0.037 A ATOM 5 C UNL d 1 16.483 -29.531 -3.253 0.00 0.00 0.065 A ATOM 6 C UNL d 1 17.088 -30.346 -4.199 0.00 0.00 0.037 A ATOM 7 C UNL d 1 18.307 -30.963 -3.907 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 15.288 -28.962 -3.578 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 15.112 -29.129 -4.520 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.558 -31.438 -0.850 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.936 -32.304 0.064 0.00 0.00 0.010 A ATOM 12 C UNL d 1 20.183 -32.194 1.435 0.00 0.00 0.037 A ATOM 13 C UNL d 1 21.064 -31.224 1.897 0.00 0.00 0.065 A ATOM 14 C UNL d 1 21.723 -30.383 1.008 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.467 -30.485 -0.361 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 21.311 -31.065 3.230 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 22.156 -31.496 3.436 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -4.5 2.064 2.534 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 20.428 -31.968 -2.410 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.445 -31.669 -0.925 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 20.454 -32.708 0.018 0.00 0.00 0.010 A ATOM 4 C UNL d 1 20.418 -32.430 1.389 0.00 0.00 0.037 A ATOM 5 C UNL d 1 20.365 -31.109 1.817 0.00 0.00 0.065 A ATOM 6 C UNL d 1 20.367 -30.065 0.903 0.00 0.00 0.037 A ATOM 7 C UNL d 1 20.410 -30.342 -0.466 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 20.307 -30.790 3.141 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 21.104 -30.284 3.373 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 19.233 -31.374 -3.125 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.412 -30.504 -4.213 0.00 0.00 0.010 A ATOM 12 C UNL d 1 18.317 -29.879 -4.816 0.00 0.00 0.037 A ATOM 13 C UNL d 1 17.036 -30.134 -4.341 0.00 0.00 0.065 A ATOM 14 C UNL d 1 16.832 -31.024 -3.293 0.00 0.00 0.037 A ATOM 15 C UNL d 1 17.928 -31.638 -2.682 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 15.942 -29.523 -4.883 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 15.577 -30.106 -5.568 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL