MODEL 1 REMARK VINA RESULT: -5.9 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 30.978 5.431 -41.634 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 31.088 4.143 -42.424 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 30.237 3.891 -43.511 0.00 0.00 0.010 A ATOM 4 C UNL d 1 30.305 2.678 -44.207 0.00 0.00 0.037 A ATOM 5 C UNL d 1 31.222 1.712 -43.808 0.00 0.00 0.065 A ATOM 6 C UNL d 1 32.081 1.945 -42.744 0.00 0.00 0.037 A ATOM 7 C UNL d 1 32.019 3.158 -42.054 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 31.311 0.509 -44.442 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 31.016 -0.186 -43.829 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 30.102 6.468 -42.301 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 30.629 7.715 -42.676 0.00 0.00 0.010 A ATOM 12 C UNL d 1 29.803 8.710 -43.206 0.00 0.00 0.037 A ATOM 13 C UNL d 1 28.447 8.457 -43.375 0.00 0.00 0.065 A ATOM 14 C UNL d 1 27.911 7.217 -43.051 0.00 0.00 0.037 A ATOM 15 C UNL d 1 28.735 6.227 -42.509 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 27.602 9.411 -43.862 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 27.211 9.885 -43.110 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -5.8 0.071 6.006 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 30.988 5.492 -41.595 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 30.108 6.526 -42.266 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 30.622 7.779 -42.632 0.00 0.00 0.010 A ATOM 4 C UNL d 1 29.796 8.752 -43.205 0.00 0.00 0.037 A ATOM 5 C UNL d 1 28.448 8.473 -43.404 0.00 0.00 0.065 A ATOM 6 C UNL d 1 27.921 7.237 -43.059 0.00 0.00 0.037 A ATOM 7 C UNL d 1 28.747 6.263 -42.495 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 27.600 9.397 -43.938 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 26.686 9.099 -43.792 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 31.109 4.207 -42.385 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 30.268 3.961 -43.483 0.00 0.00 0.010 A ATOM 12 C UNL d 1 30.312 2.737 -44.157 0.00 0.00 0.037 A ATOM 13 C UNL d 1 31.207 1.758 -43.742 0.00 0.00 0.065 A ATOM 14 C UNL d 1 32.078 1.995 -42.685 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.025 3.214 -42.004 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 31.262 0.540 -44.355 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 30.698 0.572 -45.145 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -5.7 0.174 5.946 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 31.135 5.406 -41.581 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 30.204 6.407 -42.234 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 30.650 7.695 -42.566 0.00 0.00 0.010 A ATOM 4 C UNL d 1 29.775 8.635 -43.122 0.00 0.00 0.037 A ATOM 5 C UNL d 1 28.446 8.287 -43.339 0.00 0.00 0.065 A ATOM 6 C UNL d 1 27.986 7.015 -43.029 0.00 0.00 0.037 A ATOM 7 C UNL d 1 28.862 6.074 -42.481 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 27.552 9.175 -43.858 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 27.492 9.029 -44.817 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 31.174 4.072 -42.294 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.111 3.093 -41.926 0.00 0.00 0.010 A ATOM 12 C UNL d 1 32.213 1.897 -42.642 0.00 0.00 0.037 A ATOM 13 C UNL d 1 31.369 1.671 -43.722 0.00 0.00 0.065 A ATOM 14 C UNL d 1 30.405 2.607 -44.078 0.00 0.00 0.037 A ATOM 15 C UNL d 1 30.312 3.808 -43.370 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 31.455 0.529 -44.465 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 32.178 0.636 -45.104 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -5.7 0.125 1.253 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 31.100 5.381 -41.650 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 31.139 4.057 -42.385 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.065 3.064 -42.030 0.00 0.00 0.010 A ATOM 4 C UNL d 1 32.134 1.862 -42.744 0.00 0.00 0.037 A ATOM 5 C UNL d 1 31.280 1.657 -43.822 0.00 0.00 0.065 A ATOM 6 C UNL d 1 30.350 2.621 -44.184 0.00 0.00 0.037 A ATOM 7 C UNL d 1 30.275 3.818 -43.466 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 31.325 0.512 -44.560 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 32.109 0.545 -45.134 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 30.221 6.412 -42.323 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 30.722 7.688 -42.629 0.00 0.00 0.010 A ATOM 12 C UNL d 1 29.888 8.674 -43.163 0.00 0.00 0.037 A ATOM 13 C UNL d 1 28.551 8.383 -43.406 0.00 0.00 0.065 A ATOM 14 C UNL d 1 28.043 7.115 -43.150 0.00 0.00 0.037 A ATOM 15 C UNL d 1 28.874 6.133 -42.604 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 27.697 9.325 -43.900 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 27.840 9.393 -44.858 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -5.6 1.599 6.226 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 29.605 3.883 -43.084 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 29.458 5.390 -43.025 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 30.532 6.203 -42.633 0.00 0.00 0.010 A ATOM 4 C UNL d 1 30.378 7.590 -42.529 0.00 0.00 0.037 A ATOM 5 C UNL d 1 29.143 8.164 -42.810 0.00 0.00 0.065 A ATOM 6 C UNL d 1 28.071 7.380 -43.210 0.00 0.00 0.037 A ATOM 7 C UNL d 1 28.226 5.996 -43.321 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 28.940 9.508 -42.703 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 29.196 9.789 -41.808 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 30.959 3.397 -42.615 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 31.515 2.218 -43.139 0.00 0.00 0.010 A ATOM 12 C UNL d 1 32.721 1.715 -42.642 0.00 0.00 0.037 A ATOM 13 C UNL d 1 33.382 2.396 -41.627 0.00 0.00 0.065 A ATOM 14 C UNL d 1 32.872 3.586 -41.123 0.00 0.00 0.037 A ATOM 15 C UNL d 1 31.660 4.083 -41.611 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 34.546 1.923 -41.095 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 34.410 1.783 -40.144 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -5.5 1.578 2.511 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 29.627 3.901 -43.310 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 30.907 3.361 -42.705 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 31.560 4.049 -41.671 0.00 0.00 0.010 A ATOM 4 C UNL d 1 32.769 3.576 -41.149 0.00 0.00 0.037 A ATOM 5 C UNL d 1 33.331 2.416 -41.670 0.00 0.00 0.065 A ATOM 6 C UNL d 1 32.697 1.714 -42.685 0.00 0.00 0.037 A ATOM 7 C UNL d 1 31.485 2.182 -43.201 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 34.517 1.929 -41.208 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 35.240 2.412 -41.643 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 29.432 5.383 -43.071 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 28.185 5.985 -43.305 0.00 0.00 0.010 A ATOM 12 C UNL d 1 28.025 7.368 -43.177 0.00 0.00 0.037 A ATOM 13 C UNL d 1 29.109 8.152 -42.802 0.00 0.00 0.065 A ATOM 14 C UNL d 1 30.341 7.572 -42.524 0.00 0.00 0.037 A ATOM 15 C UNL d 1 30.504 6.192 -42.665 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 29.002 9.508 -42.693 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 29.723 9.912 -43.203 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -5.5 1.909 2.832 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 30.105 4.014 -43.099 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 31.365 3.690 -42.324 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 32.038 2.474 -42.521 0.00 0.00 0.010 A ATOM 4 C UNL d 1 33.172 2.154 -41.767 0.00 0.00 0.037 A ATOM 5 C UNL d 1 33.631 3.049 -40.807 0.00 0.00 0.065 A ATOM 6 C UNL d 1 32.988 4.261 -40.603 0.00 0.00 0.037 A ATOM 7 C UNL d 1 31.859 4.585 -41.361 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 34.719 2.772 -40.034 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 35.468 3.303 -40.352 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 29.681 5.461 -42.971 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 28.351 5.840 -43.216 0.00 0.00 0.010 A ATOM 12 C UNL d 1 27.975 7.186 -43.192 0.00 0.00 0.037 A ATOM 13 C UNL d 1 28.928 8.158 -42.909 0.00 0.00 0.065 A ATOM 14 C UNL d 1 30.240 7.803 -42.622 0.00 0.00 0.037 A ATOM 15 C UNL d 1 30.618 6.459 -42.659 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 28.608 9.485 -42.903 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 27.641 9.566 -42.941 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -5.5 1.585 6.038 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 29.616 3.915 -43.369 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 29.424 5.398 -43.126 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 28.175 6.004 -43.327 0.00 0.00 0.010 A ATOM 4 C UNL d 1 28.012 7.382 -43.152 0.00 0.00 0.037 A ATOM 5 C UNL d 1 29.105 8.159 -42.784 0.00 0.00 0.065 A ATOM 6 C UNL d 1 30.347 7.579 -42.569 0.00 0.00 0.037 A ATOM 7 C UNL d 1 30.508 6.201 -42.736 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 29.000 9.508 -42.622 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 29.482 9.945 -43.345 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 30.874 3.363 -42.734 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 31.499 4.045 -41.677 0.00 0.00 0.010 A ATOM 12 C UNL d 1 32.711 3.590 -41.150 0.00 0.00 0.037 A ATOM 13 C UNL d 1 33.296 2.441 -41.671 0.00 0.00 0.065 A ATOM 14 C UNL d 1 32.674 1.727 -42.687 0.00 0.00 0.037 A ATOM 15 C UNL d 1 31.469 2.189 -43.222 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 34.492 1.979 -41.204 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 34.346 1.106 -40.805 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -5.0 2.023 6.589 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 30.530 2.080 -43.428 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 30.296 3.557 -43.187 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 31.034 4.254 -42.219 0.00 0.00 0.010 A ATOM 4 C UNL d 1 30.781 5.606 -41.961 0.00 0.00 0.037 A ATOM 5 C UNL d 1 29.780 6.260 -42.670 0.00 0.00 0.065 A ATOM 6 C UNL d 1 29.045 5.594 -43.640 0.00 0.00 0.037 A ATOM 7 C UNL d 1 29.303 4.246 -43.903 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 29.482 7.570 -42.440 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 29.246 7.674 -41.503 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 31.957 1.650 -43.168 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 32.641 2.100 -42.027 0.00 0.00 0.010 A ATOM 12 C UNL d 1 33.989 1.783 -41.830 0.00 0.00 0.037 A ATOM 13 C UNL d 1 34.653 1.003 -42.769 0.00 0.00 0.065 A ATOM 14 C UNL d 1 33.985 0.512 -43.884 0.00 0.00 0.037 A ATOM 15 C UNL d 1 32.642 0.840 -44.087 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.975 0.695 -42.629 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 36.294 0.333 -43.472 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL