MODEL 1 REMARK VINA RESULT: -8.2 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 50.136 17.516 12.659 0.00 0.00 0.036 A ATOM 2 C UNK 50.420 17.567 14.040 0.00 0.00 0.079 A ATOM 3 C UNK 49.338 17.512 15.005 0.00 0.00 0.044 A ATOM 4 C UNK 47.960 17.410 14.568 0.00 0.00 -0.008 A ATOM 5 C UNK 47.659 17.369 13.186 0.00 0.00 0.061 A ATOM 6 C UNK 48.740 17.424 12.221 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 51.715 17.651 14.465 0.00 0.00 -0.150 NA ATOM 8 N UNK 52.136 18.693 14.987 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 53.432 18.776 15.412 0.00 0.00 0.137 A ATOM 10 C UNK 54.493 18.777 14.491 0.00 0.00 0.111 A ATOM 11 C UNK 53.669 18.880 16.840 0.00 0.00 0.114 A ATOM 12 C UNK 55.819 18.882 14.949 0.00 0.00 0.043 A ATOM 13 C UNK 56.071 18.966 16.353 0.00 0.00 -0.017 A ATOM 14 C UNK 56.950 18.883 14.005 0.00 0.00 0.081 A ATOM 15 C UNK 54.977 18.966 17.304 0.00 0.00 0.041 A ATOM 16 C UNK 57.433 19.074 16.841 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 52.380 18.864 17.977 0.00 0.00 0.140 S ATOM 18 O UNK 53.166 19.023 19.286 0.00 0.00 -0.591 OA ATOM 19 O UNK 51.674 17.584 17.882 0.00 0.00 -0.591 OA ATOM 20 O UNK 51.516 20.016 17.690 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 58.499 19.076 15.938 0.00 0.00 0.084 A ATOM 22 C UNK 58.249 18.989 14.512 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 56.747 18.823 12.707 0.00 0.00 -0.360 OA ATOM 24 H UNK 56.341 19.563 12.250 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 60.118 19.187 16.538 0.00 0.00 0.137 S ATOM 26 O UNK 60.846 19.537 15.240 0.00 0.00 -0.591 OA ATOM 27 O UNK 60.498 17.897 17.077 0.00 0.00 -0.591 OA ATOM 28 O UNK 60.157 20.235 17.534 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 54.232 18.696 13.194 0.00 0.00 -0.357 OA ATOM 30 H UNK 53.585 18.062 12.874 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 46.832 17.352 15.600 0.00 0.00 0.171 A ATOM 32 C5 UNK 46.728 18.681 16.303 0.00 0.00 0.198 A ATOM 33 C2 UNK 47.120 16.301 16.641 0.00 0.00 0.168 A ATOM 34 C4 UNK 46.948 18.459 17.755 0.00 0.00 0.116 A ATOM 35 O3 UNK 46.505 19.745 15.776 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 47.192 16.990 17.979 0.00 0.00 0.091 A ATOM 37 O1 UNK 47.268 15.119 16.437 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 46.934 19.312 18.611 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 46.654 20.184 18.208 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 46.363 17.284 12.761 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 45.870 16.040 12.228 0.00 0.00 0.147 C ATOM 42 C UNK 45.932 15.011 13.247 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 45.506 18.419 12.842 0.00 0.00 0.030 N ATOM 44 C4 UNK 44.178 18.414 13.166 0.00 0.00 0.773 A ATOM 45 N5 UNK 45.869 19.751 12.604 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 43.345 17.441 13.472 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 43.773 19.716 13.117 0.00 0.00 0.002 N ATOM 48 C3 UNK 42.059 17.696 13.761 0.00 0.00 0.202 A ATOM 49 C2 UNK 41.599 19.020 13.723 0.00 0.00 0.153 A ATOM 50 N2 UNK 41.010 16.927 14.103 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 40.257 18.970 14.055 0.00 0.00 -0.343 N ATOM 52 C5 UNK 42.494 20.044 13.392 0.00 0.00 0.317 A ATOM 53 C1 UNK 39.952 17.673 14.276 0.00 0.00 0.210 A ATOM 54 H1 UNK 39.632 19.747 14.120 0.00 0.00 0.167 HD ATOM 55 O1 UNK 42.125 21.206 13.350 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 44.887 20.485 12.760 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -8.2 3.332 5.572 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 47.190 19.068 16.492 0.00 0.00 0.036 A ATOM 2 C UNK 48.276 18.173 16.402 0.00 0.00 0.079 A ATOM 3 C UNK 48.438 17.348 15.220 0.00 0.00 0.044 A ATOM 4 C UNK 47.491 17.425 14.125 0.00 0.00 -0.008 A ATOM 5 C UNK 46.391 18.311 14.207 0.00 0.00 0.061 A ATOM 6 C UNK 46.228 19.136 15.388 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 49.183 18.098 17.421 0.00 0.00 -0.150 NA ATOM 8 N UNK 50.147 18.875 17.458 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 51.054 18.800 18.478 0.00 0.00 0.137 A ATOM 10 C UNK 50.629 18.745 19.816 0.00 0.00 0.111 A ATOM 11 C UNK 52.462 18.763 18.128 0.00 0.00 0.114 A ATOM 12 C UNK 51.578 18.650 20.849 0.00 0.00 0.043 A ATOM 13 C UNK 52.970 18.632 20.524 0.00 0.00 -0.017 A ATOM 14 C UNK 51.160 18.593 22.261 0.00 0.00 0.081 A ATOM 15 C UNK 53.409 18.689 19.143 0.00 0.00 0.041 A ATOM 16 C UNK 53.961 18.536 21.578 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 52.994 18.847 16.496 0.00 0.00 0.140 S ATOM 18 O UNK 54.347 19.546 16.683 0.00 0.00 -0.591 OA ATOM 19 O UNK 52.038 19.642 15.721 0.00 0.00 -0.591 OA ATOM 20 O UNK 53.129 17.472 15.999 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 53.555 18.480 22.914 0.00 0.00 0.084 A ATOM 22 C UNK 52.145 18.500 23.250 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 49.887 18.592 22.589 0.00 0.00 -0.360 OA ATOM 24 H UNK 49.612 18.932 23.443 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 54.751 18.383 24.160 0.00 0.00 0.137 S ATOM 26 O UNK 55.966 17.998 23.316 0.00 0.00 -0.591 OA ATOM 27 O UNK 54.356 17.352 25.099 0.00 0.00 -0.591 OA ATOM 28 O UNK 54.857 19.684 24.783 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 49.332 18.766 20.091 0.00 0.00 -0.357 OA ATOM 30 H UNK 48.962 19.491 20.601 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 47.679 16.548 12.886 0.00 0.00 0.171 A ATOM 32 C5 UNK 47.512 15.100 13.268 0.00 0.00 0.198 A ATOM 33 C2 UNK 49.066 16.719 12.322 0.00 0.00 0.168 A ATOM 34 C4 UNK 48.773 14.384 12.946 0.00 0.00 0.116 A ATOM 35 O3 UNK 46.522 14.606 13.753 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 49.744 15.374 12.361 0.00 0.00 0.091 A ATOM 37 O1 UNK 49.547 17.750 11.914 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 48.983 13.208 13.126 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 48.133 12.695 13.006 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 45.485 18.387 13.187 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 45.875 18.976 11.932 0.00 0.00 0.147 C ATOM 42 C UNK 45.996 20.413 12.080 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 44.162 17.888 13.364 0.00 0.00 0.030 N ATOM 44 C4 UNK 43.024 18.633 13.500 0.00 0.00 0.773 A ATOM 45 N5 UNK 43.786 16.541 13.434 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 42.812 19.932 13.513 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 42.004 17.738 13.646 0.00 0.00 0.002 N ATOM 48 C3 UNK 41.574 20.430 13.660 0.00 0.00 0.202 A ATOM 49 C2 UNK 40.495 19.548 13.814 0.00 0.00 0.153 A ATOM 50 N2 UNK 41.069 21.676 13.707 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 39.368 20.339 13.947 0.00 0.00 -0.343 N ATOM 52 C5 UNK 40.735 18.169 13.802 0.00 0.00 0.317 A ATOM 53 C1 UNK 39.775 21.624 13.875 0.00 0.00 0.210 A ATOM 54 H1 UNK 38.430 20.019 14.073 0.00 0.00 0.167 HD ATOM 55 O1 UNK 39.819 17.375 13.934 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 42.563 16.456 13.592 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -8.2 21.245 26.548 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 37.788 33.266 0.823 0.00 0.00 0.036 A ATOM 2 C UNK 36.392 33.118 0.689 0.00 0.00 0.079 A ATOM 3 C UNK 35.497 34.038 1.366 0.00 0.00 0.044 A ATOM 4 C UNK 36.020 35.111 2.189 0.00 0.00 -0.008 A ATOM 5 C UNK 37.419 35.265 2.341 0.00 0.00 0.061 A ATOM 6 C UNK 38.313 34.346 1.664 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 35.886 32.119 -0.093 0.00 0.00 -0.150 NA ATOM 8 N UNK 35.905 32.221 -1.328 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 35.399 31.221 -2.110 0.00 0.00 0.137 A ATOM 10 C UNK 34.037 30.879 -2.049 0.00 0.00 0.111 A ATOM 11 C UNK 36.311 30.541 -3.012 0.00 0.00 0.114 A ATOM 12 C UNK 33.533 29.859 -2.876 0.00 0.00 0.043 A ATOM 13 C UNK 34.421 29.167 -3.756 0.00 0.00 -0.017 A ATOM 14 C UNK 32.110 29.480 -2.830 0.00 0.00 0.081 A ATOM 15 C UNK 35.826 29.519 -3.819 0.00 0.00 0.041 A ATOM 16 C UNK 33.916 28.112 -4.614 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 37.981 30.939 -3.083 0.00 0.00 0.140 S ATOM 18 O UNK 38.475 29.877 -4.074 0.00 0.00 -0.591 OA ATOM 19 O UNK 38.565 30.795 -1.747 0.00 0.00 -0.591 OA ATOM 20 O UNK 38.093 32.305 -3.611 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 32.565 27.760 -4.566 0.00 0.00 0.084 A ATOM 22 C UNK 31.660 28.458 -3.673 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 31.267 30.110 -2.042 0.00 0.00 -0.360 OA ATOM 24 H UNK 31.338 31.060 -1.925 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 31.983 26.488 -5.582 0.00 0.00 0.137 S ATOM 26 O UNK 33.311 25.822 -5.940 0.00 0.00 -0.591 OA ATOM 27 O UNK 31.314 27.080 -6.724 0.00 0.00 -0.591 OA ATOM 28 O UNK 31.101 25.653 -4.797 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 33.235 31.536 -1.222 0.00 0.00 -0.357 OA ATOM 30 H UNK 32.313 31.278 -1.143 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 35.062 36.072 2.894 0.00 0.00 0.171 A ATOM 32 C5 UNK 34.115 35.285 3.764 0.00 0.00 0.198 A ATOM 33 C2 UNK 34.239 36.832 1.887 0.00 0.00 0.168 A ATOM 34 C4 UNK 32.728 35.554 3.305 0.00 0.00 0.116 A ATOM 35 O3 UNK 34.430 34.561 4.678 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 32.789 36.510 2.143 0.00 0.00 0.091 A ATOM 37 O1 UNK 34.665 37.568 1.028 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 31.722 35.084 3.782 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 31.853 34.105 3.938 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 37.925 36.265 3.122 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 38.728 37.298 2.522 0.00 0.00 0.147 C ATOM 42 C UNK 40.036 37.329 3.146 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 37.661 36.285 4.522 0.00 0.00 0.030 N ATOM 44 C4 UNK 37.636 35.204 5.360 0.00 0.00 0.773 A ATOM 45 N5 UNK 37.378 37.416 5.297 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 37.825 33.918 5.151 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 37.344 35.695 6.598 0.00 0.00 0.002 N ATOM 48 C3 UNK 37.749 33.035 6.161 0.00 0.00 0.202 A ATOM 49 C2 UNK 37.450 33.495 7.451 0.00 0.00 0.153 A ATOM 50 N2 UNK 37.895 31.701 6.245 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 37.434 32.376 8.263 0.00 0.00 -0.343 N ATOM 52 C5 UNK 37.247 34.864 7.657 0.00 0.00 0.317 A ATOM 53 C1 UNK 37.711 31.312 7.478 0.00 0.00 0.210 A ATOM 54 H1 UNK 37.253 32.357 9.246 0.00 0.00 0.167 HD ATOM 55 O1 UNK 36.986 35.296 8.767 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 37.199 37.082 6.474 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -8.1 20.209 26.421 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 28.480 19.208 21.895 0.00 0.00 0.036 A ATOM 2 C UNK 27.811 18.698 23.026 0.00 0.00 0.079 A ATOM 3 C UNK 28.393 17.605 23.781 0.00 0.00 0.044 A ATOM 4 C UNK 29.659 17.021 23.383 0.00 0.00 -0.008 A ATOM 5 C UNK 30.337 17.515 22.244 0.00 0.00 0.061 A ATOM 6 C UNK 29.755 18.608 21.489 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 26.623 19.247 23.419 0.00 0.00 -0.150 NA ATOM 8 N UNK 25.572 18.599 23.321 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 24.384 19.148 23.714 0.00 0.00 0.137 A ATOM 10 C UNK 23.971 20.397 23.223 0.00 0.00 0.111 A ATOM 11 C UNK 23.562 18.389 24.640 0.00 0.00 0.114 A ATOM 12 C UNK 22.737 20.937 23.626 0.00 0.00 0.043 A ATOM 13 C UNK 21.924 20.212 24.551 0.00 0.00 -0.017 A ATOM 14 C UNK 22.281 22.246 23.127 0.00 0.00 0.081 A ATOM 15 C UNK 22.349 18.922 25.059 0.00 0.00 0.041 A ATOM 16 C UNK 20.649 20.756 24.977 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 24.064 16.868 25.261 0.00 0.00 0.140 S ATOM 18 O UNK 22.934 16.594 26.263 0.00 0.00 -0.591 OA ATOM 19 O UNK 25.374 17.019 25.898 0.00 0.00 -0.591 OA ATOM 20 O UNK 24.077 15.912 24.146 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 20.224 21.997 24.497 0.00 0.00 0.084 A ATOM 22 C UNK 21.046 22.738 23.560 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 23.001 22.928 22.263 0.00 0.00 -0.360 OA ATOM 24 H UNK 23.700 22.492 21.771 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 18.708 22.639 25.030 0.00 0.00 0.137 S ATOM 26 O UNK 19.185 23.974 25.602 0.00 0.00 -0.591 OA ATOM 27 O UNK 18.159 21.749 26.034 0.00 0.00 -0.591 OA ATOM 28 O UNK 17.845 22.770 23.877 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 24.745 21.051 22.366 0.00 0.00 -0.357 OA ATOM 30 H UNK 24.637 20.914 21.422 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 30.259 15.869 24.192 0.00 0.00 0.171 A ATOM 32 C5 UNK 29.409 14.637 24.015 0.00 0.00 0.198 A ATOM 33 C2 UNK 30.280 16.208 25.660 0.00 0.00 0.168 A ATOM 34 C4 UNK 28.911 14.219 25.351 0.00 0.00 0.116 A ATOM 35 O3 UNK 29.172 14.085 22.967 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 29.442 15.182 26.379 0.00 0.00 0.091 A ATOM 37 O1 UNK 30.864 17.136 26.168 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 28.200 13.267 25.574 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 27.678 13.431 26.412 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 31.525 16.967 21.851 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 32.752 17.679 22.097 0.00 0.00 0.147 C ATOM 42 C UNK 33.185 18.344 20.883 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 31.550 15.699 21.203 0.00 0.00 0.030 N ATOM 44 C4 UNK 30.773 15.310 20.147 0.00 0.00 0.773 A ATOM 45 N5 UNK 32.377 14.616 21.528 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 29.835 15.931 19.463 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 31.138 14.027 19.863 0.00 0.00 0.002 N ATOM 48 C3 UNK 29.204 15.324 18.444 0.00 0.00 0.202 A ATOM 49 C2 UNK 29.547 14.004 18.116 0.00 0.00 0.153 A ATOM 50 N2 UNK 28.237 15.700 17.589 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 28.741 13.652 17.050 0.00 0.00 -0.343 N ATOM 52 C5 UNK 30.543 13.355 18.856 0.00 0.00 0.317 A ATOM 53 C1 UNK 27.964 14.720 16.770 0.00 0.00 0.210 A ATOM 54 H1 UNK 28.735 12.773 16.575 0.00 0.00 0.167 HD ATOM 55 O1 UNK 30.864 12.208 18.596 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 32.143 13.669 20.768 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -8.1 23.531 25.634 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 50.251 32.259 32.627 0.00 0.00 0.036 A ATOM 2 C UNK 49.972 33.641 32.604 0.00 0.00 0.079 A ATOM 3 C UNK 48.902 34.179 33.421 0.00 0.00 0.044 A ATOM 4 C UNK 48.104 33.310 34.264 0.00 0.00 -0.008 A ATOM 5 C UNK 48.364 31.919 34.289 0.00 0.00 0.061 A ATOM 6 C UNK 49.435 31.381 33.472 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 50.725 34.473 31.824 0.00 0.00 -0.150 NA ATOM 8 N UNK 50.795 35.682 32.086 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 51.547 36.514 31.306 0.00 0.00 0.137 A ATOM 10 C UNK 51.090 36.926 30.043 0.00 0.00 0.111 A ATOM 11 C UNK 52.821 36.968 31.835 0.00 0.00 0.114 A ATOM 12 C UNK 51.872 37.797 29.263 0.00 0.00 0.043 A ATOM 13 C UNK 53.136 38.238 29.761 0.00 0.00 -0.017 A ATOM 14 C UNK 51.417 38.241 27.935 0.00 0.00 0.081 A ATOM 15 C UNK 53.610 37.815 31.064 0.00 0.00 0.041 A ATOM 16 C UNK 53.955 39.136 28.968 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 53.398 36.459 33.371 0.00 0.00 0.140 S ATOM 18 O UNK 54.750 37.183 33.411 0.00 0.00 -0.591 OA ATOM 19 O UNK 53.526 35.000 33.375 0.00 0.00 -0.591 OA ATOM 20 O UNK 52.460 36.953 34.387 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 53.514 39.554 27.710 0.00 0.00 0.084 A ATOM 22 C UNK 52.233 39.107 27.200 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 50.250 37.864 27.458 0.00 0.00 -0.360 OA ATOM 24 H UNK 49.744 38.460 26.903 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 54.511 40.611 26.771 0.00 0.00 0.137 S ATOM 26 O UNK 55.844 39.871 26.886 0.00 0.00 -0.591 OA ATOM 27 O UNK 54.523 41.915 27.402 0.00 0.00 -0.591 OA ATOM 28 O UNK 53.979 40.653 25.426 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 49.913 36.500 29.604 0.00 0.00 -0.357 OA ATOM 30 H UNK 49.821 35.602 29.274 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 46.979 33.895 35.120 0.00 0.00 0.171 A ATOM 32 C5 UNK 45.934 34.508 34.223 0.00 0.00 0.198 A ATOM 33 C2 UNK 47.510 34.982 36.019 0.00 0.00 0.168 A ATOM 34 C4 UNK 45.817 35.950 34.560 0.00 0.00 0.116 A ATOM 35 O3 UNK 45.300 33.926 33.375 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 46.787 36.257 35.670 0.00 0.00 0.091 A ATOM 37 O1 UNK 48.361 34.852 36.866 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 45.072 36.741 34.032 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 45.609 37.450 33.574 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 47.612 31.087 35.070 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 46.505 30.375 34.488 0.00 0.00 0.147 C ATOM 42 C UNK 46.868 28.987 34.279 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 47.921 30.927 36.451 0.00 0.00 0.030 N ATOM 44 C4 UNK 47.043 31.010 37.496 0.00 0.00 0.773 A ATOM 45 N5 UNK 49.184 30.654 36.992 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 45.750 31.250 37.548 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 47.778 30.791 38.624 0.00 0.00 0.002 N ATOM 48 C3 UNK 45.098 31.277 38.722 0.00 0.00 0.202 A ATOM 49 C2 UNK 45.813 31.058 39.907 0.00 0.00 0.153 A ATOM 50 N2 UNK 43.816 31.487 39.072 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 44.892 31.151 40.934 0.00 0.00 -0.343 N ATOM 52 C5 UNK 47.189 30.809 39.837 0.00 0.00 0.317 A ATOM 53 C1 UNK 43.694 31.413 40.370 0.00 0.00 0.210 A ATOM 54 H1 UNK 45.078 31.044 41.911 0.00 0.00 0.167 HD ATOM 55 O1 UNK 47.840 30.614 40.850 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 49.102 30.577 38.224 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -7.9 22.969 28.306 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 26.642 19.898 22.319 0.00 0.00 0.036 A ATOM 2 C UNK 25.444 19.405 22.876 0.00 0.00 0.079 A ATOM 3 C UNK 25.427 18.110 23.527 0.00 0.00 0.044 A ATOM 4 C UNK 26.630 17.305 23.609 0.00 0.00 -0.008 A ATOM 5 C UNK 27.837 17.781 23.045 0.00 0.00 0.061 A ATOM 6 C UNK 27.854 19.077 22.394 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 24.306 20.159 22.816 0.00 0.00 -0.150 NA ATOM 8 N UNK 23.767 20.561 23.857 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 22.629 21.314 23.798 0.00 0.00 0.137 A ATOM 10 C UNK 22.505 22.359 22.867 0.00 0.00 0.111 A ATOM 11 C UNK 21.553 20.987 24.715 0.00 0.00 0.114 A ATOM 12 C UNK 21.319 23.112 22.810 0.00 0.00 0.043 A ATOM 13 C UNK 20.256 22.814 23.718 0.00 0.00 -0.017 A ATOM 14 C UNK 21.164 24.214 21.845 0.00 0.00 0.081 A ATOM 15 C UNK 20.382 21.736 24.679 0.00 0.00 0.041 A ATOM 16 C UNK 19.027 23.582 23.673 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 21.698 19.722 25.869 0.00 0.00 0.140 S ATOM 18 O UNK 20.218 19.461 26.180 0.00 0.00 -0.591 OA ATOM 19 O UNK 22.452 20.213 27.025 0.00 0.00 -0.591 OA ATOM 20 O UNK 22.347 18.584 25.205 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 18.888 24.624 22.753 0.00 0.00 0.084 A ATOM 22 C UNK 19.964 24.931 21.830 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 22.119 24.499 20.986 0.00 0.00 -0.360 OA ATOM 24 H UNK 22.975 24.796 21.302 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 17.421 25.541 22.724 0.00 0.00 0.137 S ATOM 26 O UNK 16.881 25.112 21.360 0.00 0.00 -0.591 OA ATOM 27 O UNK 17.757 26.949 22.790 0.00 0.00 -0.591 OA ATOM 28 O UNK 16.604 25.116 23.839 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 23.507 22.616 22.036 0.00 0.00 -0.357 OA ATOM 30 H UNK 24.347 22.163 22.143 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 26.593 15.941 24.300 0.00 0.00 0.171 A ATOM 32 C5 UNK 25.639 15.033 23.567 0.00 0.00 0.198 A ATOM 33 C2 UNK 26.099 16.079 25.718 0.00 0.00 0.168 A ATOM 34 C4 UNK 24.573 14.615 24.512 0.00 0.00 0.116 A ATOM 35 O3 UNK 25.727 14.703 22.408 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 24.844 15.255 25.848 0.00 0.00 0.091 A ATOM 37 O1 UNK 26.617 16.734 26.591 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 23.644 13.886 24.253 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 23.116 13.710 25.085 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 28.975 17.028 23.105 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 30.086 17.481 23.902 0.00 0.00 0.147 C ATOM 42 C UNK 29.672 17.626 25.284 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 29.064 15.803 22.383 0.00 0.00 0.030 N ATOM 44 C4 UNK 28.802 15.623 21.053 0.00 0.00 0.773 A ATOM 45 N5 UNK 29.435 14.558 22.905 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 28.414 16.452 20.107 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 29.016 14.299 20.804 0.00 0.00 0.002 N ATOM 48 C3 UNK 28.224 16.025 18.848 0.00 0.00 0.202 A ATOM 49 C2 UNK 28.432 14.672 18.545 0.00 0.00 0.153 A ATOM 50 N2 UNK 27.845 16.627 17.707 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 28.157 14.533 17.197 0.00 0.00 -0.343 N ATOM 52 C5 UNK 28.839 13.801 19.563 0.00 0.00 0.317 A ATOM 53 C1 UNK 27.805 15.753 16.737 0.00 0.00 0.210 A ATOM 54 H1 UNK 28.210 13.690 16.664 0.00 0.00 0.167 HD ATOM 55 O1 UNK 29.028 12.618 19.333 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 29.408 13.705 22.009 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -7.8 21.743 23.308 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 45.305 42.418 11.867 0.00 0.00 0.036 A ATOM 2 C UNK 46.021 41.610 12.774 0.00 0.00 0.079 A ATOM 3 C UNK 45.331 40.976 13.880 0.00 0.00 0.044 A ATOM 4 C UNK 43.907 41.166 14.074 0.00 0.00 -0.008 A ATOM 5 C UNK 43.177 41.983 13.179 0.00 0.00 0.061 A ATOM 6 C UNK 43.867 42.617 12.072 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 47.361 41.413 12.596 0.00 0.00 -0.150 NA ATOM 8 N UNK 48.181 42.187 13.109 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 49.521 41.989 12.932 0.00 0.00 0.137 A ATOM 10 C UNK 50.126 42.231 11.686 0.00 0.00 0.111 A ATOM 11 C UNK 50.295 41.540 14.074 0.00 0.00 0.114 A ATOM 12 C UNK 51.510 42.038 11.529 0.00 0.00 0.043 A ATOM 13 C UNK 52.284 41.578 12.639 0.00 0.00 -0.017 A ATOM 14 C UNK 52.168 42.282 10.234 0.00 0.00 0.081 A ATOM 15 C UNK 51.661 41.329 13.925 0.00 0.00 0.041 A ATOM 16 C UNK 53.712 41.374 12.493 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 49.565 41.226 15.598 0.00 0.00 0.140 S ATOM 18 O UNK 50.770 40.675 16.372 0.00 0.00 -0.591 OA ATOM 19 O UNK 48.495 40.241 15.422 0.00 0.00 -0.591 OA ATOM 20 O UNK 49.082 42.505 16.134 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 54.328 41.609 11.261 0.00 0.00 0.084 A ATOM 22 C UNK 53.547 42.074 10.131 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 51.484 42.721 9.200 0.00 0.00 -0.360 OA ATOM 24 H UNK 51.117 42.098 8.569 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 56.029 41.343 11.099 0.00 0.00 0.137 S ATOM 26 O UNK 56.516 42.792 11.126 0.00 0.00 -0.591 OA ATOM 27 O UNK 56.274 40.681 9.834 0.00 0.00 -0.591 OA ATOM 28 O UNK 56.471 40.555 12.229 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 49.384 42.656 10.672 0.00 0.00 -0.357 OA ATOM 30 H UNK 49.104 42.038 9.992 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 43.196 40.488 15.246 0.00 0.00 0.171 A ATOM 32 C5 UNK 43.962 40.753 16.517 0.00 0.00 0.198 A ATOM 33 C2 UNK 43.144 38.996 15.042 0.00 0.00 0.168 A ATOM 34 C4 UNK 44.378 39.447 17.092 0.00 0.00 0.116 A ATOM 35 O3 UNK 44.198 41.840 16.987 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 43.879 38.351 16.189 0.00 0.00 0.091 A ATOM 37 O1 UNK 42.610 38.421 14.123 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 45.010 39.293 18.110 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 45.525 40.126 18.312 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 41.837 42.180 13.356 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 41.369 43.416 13.927 0.00 0.00 0.147 C ATOM 42 C UNK 40.789 44.248 12.890 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 40.908 41.168 12.980 0.00 0.00 0.030 N ATOM 44 C4 UNK 39.737 40.861 13.616 0.00 0.00 0.773 A ATOM 45 N5 UNK 41.024 40.300 11.887 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 39.156 41.358 14.688 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 39.182 39.834 12.910 0.00 0.00 0.002 N ATOM 48 C3 UNK 37.980 40.878 15.123 0.00 0.00 0.202 A ATOM 49 C2 UNK 37.372 39.822 14.428 0.00 0.00 0.153 A ATOM 50 N2 UNK 37.172 41.182 16.155 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 36.197 39.544 15.102 0.00 0.00 -0.343 N ATOM 52 C5 UNK 38.004 39.301 13.293 0.00 0.00 0.317 A ATOM 53 C1 UNK 36.126 40.400 16.144 0.00 0.00 0.210 A ATOM 54 H1 UNK 35.527 38.842 14.864 0.00 0.00 0.167 HD ATOM 55 O1 UNK 37.502 38.382 12.666 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 40.045 39.545 11.847 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -7.8 21.397 28.185 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 25.872 18.039 23.600 0.00 0.00 0.036 A ATOM 2 C UNK 25.408 17.370 22.449 0.00 0.00 0.079 A ATOM 3 C UNK 26.327 17.064 21.369 0.00 0.00 0.044 A ATOM 4 C UNK 27.724 17.443 21.454 0.00 0.00 -0.008 A ATOM 5 C UNK 28.201 18.125 22.598 0.00 0.00 0.061 A ATOM 6 C UNK 27.282 18.431 23.678 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 24.097 16.996 22.361 0.00 0.00 -0.150 NA ATOM 8 N UNK 23.534 16.462 23.327 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 22.223 16.087 23.239 0.00 0.00 0.137 A ATOM 10 C UNK 21.835 15.008 22.427 0.00 0.00 0.111 A ATOM 11 C UNK 21.254 16.830 24.025 0.00 0.00 0.114 A ATOM 12 C UNK 20.482 14.628 22.365 0.00 0.00 0.043 A ATOM 13 C UNK 19.513 15.360 23.117 0.00 0.00 -0.017 A ATOM 14 C UNK 20.049 13.502 21.519 0.00 0.00 0.081 A ATOM 15 C UNK 19.912 16.473 23.956 0.00 0.00 0.041 A ATOM 16 C UNK 18.114 14.981 23.062 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 21.714 18.161 25.009 0.00 0.00 0.140 S ATOM 18 O UNK 20.361 18.515 25.643 0.00 0.00 -0.591 OA ATOM 19 O UNK 22.246 19.226 24.156 0.00 0.00 -0.591 OA ATOM 20 O UNK 22.690 17.674 25.992 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 17.712 13.910 22.259 0.00 0.00 0.084 A ATOM 22 C UNK 18.692 13.165 21.492 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 20.921 12.800 20.828 0.00 0.00 -0.360 OA ATOM 24 H UNK 20.616 12.144 20.198 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 16.038 13.482 22.192 0.00 0.00 0.137 S ATOM 26 O UNK 16.170 11.975 21.977 0.00 0.00 -0.591 OA ATOM 27 O UNK 15.432 14.170 21.070 0.00 0.00 -0.591 OA ATOM 28 O UNK 15.430 13.844 23.454 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 22.754 14.347 21.737 0.00 0.00 -0.357 OA ATOM 30 H UNK 23.285 14.806 21.081 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 28.678 17.112 20.306 0.00 0.00 0.171 A ATOM 32 C5 UNK 28.085 17.590 19.006 0.00 0.00 0.198 A ATOM 33 C2 UNK 28.880 15.622 20.200 0.00 0.00 0.168 A ATOM 34 C4 UNK 27.921 16.418 18.108 0.00 0.00 0.116 A ATOM 35 O3 UNK 27.791 18.732 18.740 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 28.409 15.193 18.834 0.00 0.00 0.091 A ATOM 37 O1 UNK 29.337 14.902 21.056 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 27.471 16.444 16.987 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 27.696 15.590 16.518 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 29.512 18.499 22.686 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 29.875 19.875 22.467 0.00 0.00 0.147 C ATOM 42 C UNK 30.705 19.982 21.283 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 30.514 17.533 22.991 0.00 0.00 0.030 N ATOM 44 C4 UNK 30.456 16.584 23.974 0.00 0.00 0.773 A ATOM 45 N5 UNK 31.743 17.378 22.339 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 29.538 16.296 24.873 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 31.628 15.891 23.898 0.00 0.00 0.002 N ATOM 48 C3 UNK 29.718 15.293 25.748 0.00 0.00 0.202 A ATOM 49 C2 UNK 30.908 14.552 25.706 0.00 0.00 0.153 A ATOM 50 N2 UNK 28.974 14.781 26.745 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 30.809 13.609 26.712 0.00 0.00 -0.343 N ATOM 52 C5 UNK 31.877 14.874 24.748 0.00 0.00 0.317 A ATOM 53 C1 UNK 29.613 13.793 27.312 0.00 0.00 0.210 A ATOM 54 H1 UNK 31.493 12.920 26.950 0.00 0.00 0.167 HD ATOM 55 O1 UNK 32.923 14.249 24.685 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 32.374 16.447 22.852 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -7.8 24.024 26.017 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and N_7 REMARK 2 A between atoms: C_4 and C1_48 REMARK 3 A between atoms: C_5 and N_25 REMARK 4 A between atoms: N_8 and C_9 REMARK 5 A between atoms: C_10 and O_19 REMARK 6 A between atoms: C_14 and S_20 REMARK 7 A between atoms: C_16 and S_22 REMARK 8 A between atoms: C_18 and O_24 REMARK 9 A between atoms: N_25 and C_26 REMARK 10 A between atoms: N_25 and N4_42 REMARK 11 A between atoms: C4_52 and O2_53 ROOT ATOM 1 C UNK 50.237 32.801 32.657 0.00 0.00 0.036 A ATOM 2 C UNK 50.261 34.201 32.819 0.00 0.00 0.079 A ATOM 3 C UNK 49.584 34.812 33.947 0.00 0.00 0.044 A ATOM 4 C UNK 48.872 34.000 34.914 0.00 0.00 -0.008 A ATOM 5 C UNK 48.830 32.594 34.758 0.00 0.00 0.061 A ATOM 6 C UNK 49.507 31.983 33.631 0.00 0.00 0.034 A ENDROOT BRANCH 2 7 ATOM 7 N UNK 50.938 34.978 31.923 0.00 0.00 -0.150 NA ATOM 8 N UNK 51.149 36.175 32.166 0.00 0.00 -0.145 NA BRANCH 8 9 ATOM 9 C UNK 51.826 36.952 31.269 0.00 0.00 0.137 A ATOM 10 C UNK 51.281 37.234 30.005 0.00 0.00 0.111 A ATOM 11 C UNK 53.114 37.485 31.673 0.00 0.00 0.114 A ATOM 12 C UNK 51.986 38.051 29.103 0.00 0.00 0.043 A ATOM 13 C UNK 53.264 38.568 29.478 0.00 0.00 -0.017 A ATOM 14 C UNK 51.438 38.361 27.772 0.00 0.00 0.081 A ATOM 15 C UNK 53.828 38.278 30.782 0.00 0.00 0.041 A ATOM 16 C UNK 54.005 39.411 28.559 0.00 0.00 0.038 A BRANCH 11 17 ATOM 17 S UNK 53.799 37.133 33.210 0.00 0.00 0.140 S ATOM 18 O UNK 55.111 37.923 33.114 0.00 0.00 -0.591 OA ATOM 19 O UNK 54.005 35.687 33.322 0.00 0.00 -0.591 OA ATOM 20 O UNK 52.892 37.663 34.236 0.00 0.00 -0.591 OA ENDBRANCH 11 17 ATOM 21 C UNK 53.476 39.701 27.299 0.00 0.00 0.084 A ATOM 22 C UNK 52.180 39.177 26.912 0.00 0.00 0.063 A BRANCH 14 23 ATOM 23 O UNK 50.257 37.911 27.405 0.00 0.00 -0.360 OA ATOM 24 H UNK 49.526 38.522 27.292 0.00 0.00 0.217 HD ENDBRANCH 14 23 BRANCH 21 25 ATOM 25 S UNK 54.380 40.693 26.208 0.00 0.00 0.137 S ATOM 26 O UNK 55.709 39.937 26.219 0.00 0.00 -0.591 OA ATOM 27 O UNK 54.476 42.026 26.769 0.00 0.00 -0.591 OA ATOM 28 O UNK 53.709 40.680 24.927 0.00 0.00 -0.591 OA ENDBRANCH 21 25 BRANCH 10 29 ATOM 29 O UNK 50.094 36.740 29.681 0.00 0.00 -0.357 OA ATOM 30 H UNK 49.754 36.854 28.789 0.00 0.00 0.217 HD ENDBRANCH 10 29 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 31 ATOM 31 C1 UNK 48.165 34.661 36.098 0.00 0.00 0.171 A ATOM 32 C5 UNK 47.103 35.600 35.585 0.00 0.00 0.198 A ATOM 33 C2 UNK 49.141 35.470 36.913 0.00 0.00 0.168 A ATOM 34 C4 UNK 47.414 36.968 36.074 0.00 0.00 0.116 A ATOM 35 O3 UNK 46.161 35.294 34.895 0.00 0.00 -0.289 OA ATOM 36 C3 UNK 48.674 36.902 36.897 0.00 0.00 0.091 A ATOM 37 O1 UNK 50.121 35.045 37.477 0.00 0.00 -0.292 OA BRANCH 34 38 ATOM 38 O2 UNK 46.768 37.964 35.849 0.00 0.00 -0.357 OA ATOM 39 H3 UNK 46.759 38.547 36.662 0.00 0.00 0.217 HD ENDBRANCH 34 38 ENDBRANCH 4 31 BRANCH 5 40 ATOM 40 N UNK 48.153 31.817 35.656 0.00 0.00 -0.253 N BRANCH 40 41 ATOM 41 C UNK 48.877 30.866 36.459 0.00 0.00 0.147 C ATOM 42 C UNK 49.893 31.550 37.235 0.00 0.00 0.028 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 N4 UNK 46.742 31.946 35.794 0.00 0.00 0.030 N ATOM 44 C4 UNK 46.050 32.093 36.964 0.00 0.00 0.773 A ATOM 45 N5 UNK 45.802 31.945 34.756 0.00 0.00 -0.009 NA ATOM 46 N3 UNK 46.438 32.151 38.221 0.00 0.00 -0.037 NA ATOM 47 N7 UNK 44.734 32.176 36.616 0.00 0.00 0.002 N ATOM 48 C3 UNK 45.547 32.307 39.214 0.00 0.00 0.202 A ATOM 49 C2 UNK 44.183 32.396 38.903 0.00 0.00 0.153 A ATOM 50 N2 UNK 45.649 32.400 40.552 0.00 0.00 -0.222 NA ATOM 51 N1 UNK 43.522 32.543 40.108 0.00 0.00 -0.343 N ATOM 52 C5 UNK 43.785 32.328 37.562 0.00 0.00 0.317 A ATOM 53 C1 UNK 44.462 32.539 41.078 0.00 0.00 0.210 A ATOM 54 H1 UNK 42.536 32.635 40.238 0.00 0.00 0.167 HD ATOM 55 O1 UNK 42.606 32.402 37.258 0.00 0.00 -0.263 OA ATOM 56 N6 UNK 44.665 32.076 35.221 0.00 0.00 -0.022 NA ENDBRANCH 40 43 ENDBRANCH 5 40 TORSDOF 8 ENDMDL