MODEL 1 REMARK VINA RESULT: -7.3 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -1.872 -7.021 0.091 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -3.433 -4.461 -4.165 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -4.641 -3.171 2.089 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -5.653 -1.105 0.993 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -5.857 -2.250 1.991 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -5.577 -1.729 -0.402 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -4.047 -3.473 0.708 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -4.558 -2.861 -0.464 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -3.089 -4.503 0.564 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.162 -3.349 -1.721 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.728 -5.018 -0.701 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.259 -4.423 -1.842 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -1.911 -6.250 -0.858 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.898 -4.936 -3.169 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.318 -6.635 -2.169 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -1.869 -5.995 -3.298 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -0.335 -7.628 -2.387 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -1.490 -6.342 -4.608 0.00 0.00 0.017 A ATOM 19 C UNL d 1 0.025 -7.950 -3.716 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -0.545 -7.328 -4.818 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.627 -2.716 3.022 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.843 -3.103 4.401 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -2.647 -3.578 5.040 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.233 -4.907 4.700 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -3.358 -5.928 4.966 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -0.981 -5.230 5.517 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.603 -5.486 4.172 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.005 -4.080 4.618 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -3.689 -6.005 6.363 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -4.598 -6.352 6.435 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.742 -6.392 4.364 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -6.139 -6.628 3.453 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -5.383 -7.283 4.721 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -6.866 -0.163 1.117 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -7.730 -0.089 0.232 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.985 0.721 2.351 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.936 1.687 2.363 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -6.196 2.366 3.017 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -4.456 -0.367 1.245 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -4.381 -0.142 2.191 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -2.498 -4.999 1.697 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -2.988 -4.672 2.474 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.740 -2.761 -2.820 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.619 -1.785 -2.757 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 0.416 -8.407 -1.557 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 1.190 -7.913 -0.485 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -6.7 2.863 5.936 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -1.489 -6.256 0.986 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -1.292 -2.857 4.925 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.517 -3.209 -0.001 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -6.599 -1.373 1.398 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -6.126 -1.805 0.006 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -5.351 -1.215 2.271 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -4.602 -3.434 1.209 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -4.462 -2.451 2.220 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -3.749 -4.561 1.245 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -3.433 -2.585 3.169 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.691 -4.670 2.175 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -2.550 -3.682 3.146 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -1.646 -5.722 2.075 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -1.461 -3.772 4.126 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -0.698 -5.992 3.192 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -0.599 -4.976 4.165 0.00 0.00 0.032 A ATOM 17 C UNL d 1 0.160 -7.110 3.314 0.00 0.00 0.083 A ATOM 18 C UNL d 1 0.339 -5.040 5.213 0.00 0.00 0.017 A ATOM 19 C UNL d 1 1.088 -7.143 4.380 0.00 0.00 0.038 A ATOM 20 C UNL d 1 1.190 -6.124 5.317 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -6.490 -4.275 -0.145 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -6.764 -4.676 -1.511 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -7.133 -6.059 -1.621 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -6.064 -7.008 -1.526 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.964 -6.720 -2.567 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -6.660 -8.405 -1.715 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.477 -5.273 -2.360 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.662 -4.320 -2.517 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -5.452 -6.867 -3.913 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.321 -6.428 -3.965 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.428 -4.891 -3.313 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -2.537 -4.819 -2.820 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.293 -5.669 -3.966 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -7.340 -0.032 1.237 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -7.377 0.809 2.146 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -8.072 0.249 -0.068 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -8.248 1.655 -0.237 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -7.382 2.007 -0.524 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -7.475 -2.327 1.999 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -8.406 -2.059 1.889 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -3.977 -5.574 0.349 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -4.937 -5.643 0.194 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -3.302 -1.569 4.084 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -2.767 -0.846 3.680 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 0.314 -8.261 2.599 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 1.133 -8.384 1.455 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -5.9 2.328 4.866 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -3.807 -5.909 -3.371 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.178 -5.848 -1.872 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -4.067 -3.525 1.182 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.300 -3.187 2.988 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.443 -2.554 2.186 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -1.156 -3.457 2.009 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.999 -4.347 0.451 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.626 -4.236 0.786 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -3.353 -5.105 -0.689 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.665 -4.806 -0.066 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.381 -5.639 -1.564 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -1.035 -5.498 -1.235 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.732 -6.227 -2.883 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -0.005 -6.047 -2.125 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.748 -7.018 -3.674 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -0.398 -6.864 -3.297 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -2.030 -7.824 -4.802 0.00 0.00 0.083 A ATOM 18 C UNL d 1 0.649 -7.457 -4.026 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -0.955 -8.407 -5.510 0.00 0.00 0.038 A ATOM 20 C UNL d 1 0.371 -8.225 -5.140 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.105 -4.370 1.743 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -6.459 -3.897 1.537 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -6.718 -3.526 0.174 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -6.182 -2.267 -0.251 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -6.662 -1.119 0.659 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -6.607 -2.044 -1.703 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -6.265 -1.459 2.108 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -6.906 -2.791 2.501 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -8.087 -0.940 0.587 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -8.433 -1.568 -0.075 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -6.686 -0.427 3.064 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -6.183 0.439 2.864 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -7.667 -0.198 2.873 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -1.880 -2.172 4.069 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -1.475 -1.038 3.780 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -1.939 -2.593 5.531 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -3.277 -2.933 5.889 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -3.835 -2.693 5.122 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -2.684 -4.411 3.613 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.156 -4.240 4.449 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -4.685 -5.324 -0.932 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -4.803 -6.251 -1.210 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 0.652 -4.610 0.272 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 0.808 -4.986 1.170 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -3.185 -8.211 -5.417 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -4.422 -8.375 -4.757 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.1 2.583 8.588 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -6.316 -3.060 0.325 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -3.309 -1.170 4.132 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.472 -6.478 0.476 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -0.258 -6.439 1.739 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -1.467 -7.277 1.307 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -0.767 -5.387 2.727 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.696 -5.075 1.055 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.955 -4.611 2.170 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -3.772 -4.286 0.588 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -2.361 -3.434 2.821 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.201 -3.126 1.272 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.478 -2.698 2.381 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.467 -2.424 0.934 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -3.901 -1.495 3.108 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -5.779 -1.070 1.473 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -5.011 -0.665 2.584 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -6.813 -0.211 1.036 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -5.272 0.536 3.268 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -7.046 0.990 1.744 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -6.297 1.363 2.852 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.165 -6.432 -0.941 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -2.563 -7.605 -1.693 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -1.737 -7.833 -2.846 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -1.983 -6.988 -3.977 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -3.457 -7.060 -4.420 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -1.040 -7.423 -5.100 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.339 -6.685 -3.213 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.050 -7.654 -2.066 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -3.814 -8.376 -4.877 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -3.022 -8.775 -5.283 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.772 -6.732 -3.527 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -6.296 -6.295 -2.768 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -5.941 -6.123 -4.333 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 0.748 -7.394 2.410 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.185 -8.397 1.830 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 1.191 -7.106 3.838 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 1.180 -8.309 4.605 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 1.954 -8.260 5.201 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 0.374 -5.785 0.639 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 1.345 -5.856 0.705 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -4.399 -4.667 -0.570 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.360 -4.541 -0.461 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -1.646 -3.068 3.936 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -1.550 -2.087 3.942 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -7.708 -0.261 0.007 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.461 0.843 -0.448 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.0 1.707 2.051 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -3.197 -7.112 -0.720 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -3.300 -3.237 -4.195 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.895 -3.497 1.758 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -6.335 -1.055 1.174 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -6.925 -2.368 1.701 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -5.983 -1.277 -0.299 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.010 -3.518 0.505 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.127 -2.523 -0.497 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.180 -4.634 0.249 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.487 -2.716 -1.733 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -3.574 -4.843 -1.010 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.720 -3.868 -1.993 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.900 -6.119 -1.369 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -3.098 -4.059 -3.308 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -2.043 -6.237 -2.582 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -2.207 -5.219 -3.544 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -1.165 -7.302 -2.890 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -1.551 -5.262 -4.789 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -0.521 -7.312 -4.148 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -0.711 -6.315 -5.095 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.104 -3.517 2.974 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.687 -3.749 2.781 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.179 -4.808 3.608 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.968 -4.487 4.988 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -2.038 -3.268 5.144 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.386 -5.725 5.673 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -2.655 -2.092 4.361 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -2.810 -2.496 2.895 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.719 -3.535 4.636 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -0.346 -2.691 4.317 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -1.837 -0.876 4.438 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -1.974 -0.327 3.587 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -2.215 -0.284 5.183 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -7.417 0.031 1.330 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -7.547 0.679 2.377 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -8.369 0.290 0.170 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -8.230 1.634 -0.286 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -7.622 1.602 -1.052 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -5.162 -0.659 1.884 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -4.771 0.142 1.486 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -3.961 -5.524 1.269 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -3.380 -6.236 0.943 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.690 -1.751 -2.690 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.256 -0.917 -2.394 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -0.751 -8.407 -2.206 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 0.223 -8.393 -1.184 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -4.7 2.589 6.574 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -0.019 -5.368 0.772 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -2.908 -2.783 4.247 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.647 -3.241 -2.194 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -5.784 -1.997 -1.576 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.556 -2.047 -2.492 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -5.281 -1.705 -0.160 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -3.471 -3.455 -0.685 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -4.173 -2.665 0.258 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -2.471 -4.335 -0.212 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -3.799 -2.718 1.612 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.069 -4.353 1.143 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -2.752 -3.550 2.053 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -0.867 -5.091 1.609 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.358 -3.553 3.467 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -0.603 -5.323 3.057 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -1.329 -4.504 3.947 0.00 0.00 0.032 A ATOM 17 C UNL d 1 0.354 -6.208 3.605 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -1.099 -4.530 5.335 0.00 0.00 0.017 A ATOM 19 C UNL d 1 0.558 -6.211 5.004 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -0.147 -5.380 5.865 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.036 -4.465 -2.869 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.345 -4.724 -4.116 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.623 -6.031 -4.644 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.951 -7.125 -4.010 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -1.423 -6.921 -4.012 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.344 -8.406 -4.747 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -1.119 -5.575 -3.324 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -1.836 -4.456 -4.080 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.889 -6.902 -5.347 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -1.031 -7.784 -5.738 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.318 -5.278 -3.281 0.00 0.00 0.085 N ATOM 32 H UNL d 1 0.463 -4.293 -3.510 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.631 -5.360 -2.309 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -6.695 -0.864 -2.088 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.459 -0.263 -3.145 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -7.900 -0.457 -1.251 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.880 0.950 -1.018 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -8.813 1.223 -0.907 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -6.514 -3.224 -1.572 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -6.649 -3.544 -0.661 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.889 -5.195 -1.108 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.405 -5.881 -0.613 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.469 -1.881 2.471 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -5.295 -1.572 2.030 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 1.191 -7.142 3.066 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 0.760 -8.344 2.465 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -4.7 2.500 6.689 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -1.426 -6.226 1.646 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -5.048 -3.999 4.650 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -4.089 -3.424 -1.752 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -6.277 -2.140 -1.501 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.854 -2.138 -2.071 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -6.153 -2.102 0.024 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -4.320 -3.876 -0.305 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.222 -3.190 0.546 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -3.504 -4.885 0.255 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -5.216 -3.474 1.923 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -3.472 -5.137 1.646 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -4.346 -4.435 2.472 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.455 -6.020 2.274 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -4.336 -4.679 3.919 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -2.586 -6.486 3.683 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -3.496 -5.762 4.481 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -1.832 -7.509 4.302 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -3.638 -6.014 5.858 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -2.001 -7.738 5.687 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -2.883 -6.999 6.465 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.323 -4.501 -2.695 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.402 -4.550 -3.813 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.480 -5.783 -4.545 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.850 -6.918 -3.939 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -1.366 -6.636 -3.628 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.005 -8.104 -4.893 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -1.295 -5.384 -2.732 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -1.949 -4.211 -3.461 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.605 -6.405 -4.826 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 0.263 -6.837 -4.716 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.084 -5.021 -2.383 0.00 0.00 0.085 N ATOM 32 H UNL d 1 0.371 -5.551 -1.558 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.701 -5.360 -3.127 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -6.988 -0.882 -2.034 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -7.751 -0.212 -1.325 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.766 -0.473 -3.484 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.810 0.583 -3.552 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.898 1.088 -2.719 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -7.017 -3.299 -1.884 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -6.449 -4.092 -1.875 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -2.734 -5.639 -0.592 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -2.091 -5.053 -1.034 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -6.063 -2.731 2.709 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -5.973 -1.781 2.461 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -0.911 -8.407 3.848 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 0.477 -8.160 3.780 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 2.747 8.130 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -6.469 -3.423 -0.653 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -5.271 -1.609 4.077 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.949 -6.815 0.956 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -1.427 -6.791 3.001 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.347 -7.627 2.104 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.306 -5.769 3.723 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -3.409 -5.429 1.425 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -3.185 -4.988 2.753 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.222 -4.636 0.582 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -3.838 -3.831 3.211 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.909 -3.498 1.060 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -4.698 -3.092 2.375 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.946 -2.797 0.258 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -5.397 -1.911 2.896 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -6.470 -1.460 0.654 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -6.218 -1.077 1.988 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -7.258 -0.597 -0.143 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -6.752 0.105 2.534 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -7.775 0.584 0.437 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -7.539 0.934 1.759 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.101 -6.731 -0.218 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -0.952 -5.858 -0.083 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -1.284 -4.471 -0.256 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -1.495 -4.035 -1.604 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -0.275 -4.351 -2.492 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -1.787 -2.533 -1.569 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -0.002 -5.865 -2.408 0.00 0.00 0.253 C ATOM 28 C UNL d 1 0.253 -6.245 -0.949 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 0.896 -3.633 -2.065 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 0.706 -3.247 -1.190 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 1.154 -6.273 -3.216 0.00 0.00 0.085 N ATOM 32 H UNL d 1 0.869 -6.347 -4.194 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 1.834 -5.507 -3.208 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 -0.757 -7.755 4.000 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -1.415 -8.398 4.829 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 0.759 -7.894 3.981 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 1.188 -8.396 2.716 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 0.995 -9.354 2.722 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -0.418 -6.105 2.260 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 0.196 -6.738 1.842 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -4.326 -4.993 -0.738 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -3.814 -4.361 -1.274 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -3.635 -3.488 4.525 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.334 -3.914 5.075 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -7.665 -0.628 -1.445 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -6.795 -0.541 -2.553 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.5 2.660 8.555 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 -6.625 -3.206 0.256 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -3.363 -1.416 3.896 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.003 -6.859 0.363 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -0.744 -6.930 1.543 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.019 -7.699 1.179 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -1.147 -5.822 2.519 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -3.114 -5.431 0.910 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -2.304 -4.986 1.984 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.155 -4.586 0.460 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -2.610 -3.769 2.616 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.485 -3.384 1.126 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.694 -2.974 2.197 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.716 -2.611 0.816 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -4.012 -1.728 2.904 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -5.920 -1.226 1.326 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -5.086 -0.843 2.397 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -6.914 -0.313 0.903 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -5.244 0.390 3.057 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -7.043 0.918 1.586 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -6.231 1.270 2.655 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.747 -6.870 -1.065 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -1.728 -5.942 -1.512 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -2.261 -4.870 -2.307 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.601 -5.195 -3.660 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -1.396 -5.796 -4.411 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.100 -3.917 -4.336 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -0.908 -7.028 -3.623 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -0.527 -6.594 -2.207 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.318 -4.853 -4.532 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 0.474 -5.251 -4.124 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.250 -7.674 -4.253 0.00 0.00 0.085 N ATOM 32 H UNL d 1 0.069 -8.675 -4.338 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.311 -7.345 -5.221 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 0.225 -7.930 2.204 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.190 -8.407 1.593 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -0.036 -8.362 3.641 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 0.736 -7.566 4.538 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 1.317 -7.010 3.981 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 -0.114 -6.346 0.403 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -0.299 -6.869 -0.400 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -4.849 -4.956 -0.663 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.259 -5.826 -0.505 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -1.831 -3.421 3.693 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -2.207 -3.840 4.503 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -7.848 -0.333 -0.090 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.493 0.815 -0.600 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL