Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~juliaka16/MMB/text/doking/nag_prot.pdbqt Дата изменения: Sat May 26 21:13:52 2012 Дата индексирования: Sun Feb 3 05:59:28 2013 Кодировка:

MODEL 1
REMARK VINA RESULT: -5.0 0.000 0.000
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 31.078 49.435 10.788 1.00 0.00 0.170 C
HETATM 2 C LIG 1 31.723 48.176 11.425 1.00 0.00 0.282 C
HETATM 3 O LIG 1 32.972 47.842 10.819 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 33.967 48.876 10.794 1.00 0.00 0.179 C
HETATM 5 C LIG 1 33.429 50.200 10.216 1.00 0.00 0.180 C
HETATM 6 C LIG 1 32.080 50.604 10.836 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 30.619 49.206 9.416 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 29.406 48.620 9.152 1.00 0.00 0.214 C
HETATM 9 C LIG 1 29.173 48.331 7.696 1.00 0.00 0.117 C
HETATM 10 O LIG 1 28.591 48.337 10.023 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 31.342 49.177 8.698 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 32.253 51.031 12.193 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 32.276 52.008 12.187 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 31.874 48.289 12.836 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 31.067 47.919 13.245 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 33.234 50.062 8.795 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 33.635 50.841 8.366 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 34.670 49.038 12.150 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 35.711 48.071 12.269 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 36.270 48.384 13.009 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 2
REMARK VINA RESULT: -4.8 3.523 5.281
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 28.930 50.013 10.914 1.00 0.00 0.170 C
HETATM 2 C LIG 1 29.318 48.633 10.321 1.00 0.00 0.282 C
HETATM 3 O LIG 1 28.379 48.180 9.344 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.121 49.070 8.247 1.00 0.00 0.179 C
HETATM 5 C LIG 1 27.763 50.495 8.713 1.00 0.00 0.180 C
HETATM 6 C LIG 1 28.745 51.029 9.771 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 27.729 49.955 11.751 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 27.524 50.843 12.777 1.00 0.00 0.214 C
HETATM 9 C LIG 1 26.316 50.536 13.617 1.00 0.00 0.117 C
HETATM 10 O LIG 1 28.267 51.791 13.006 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 27.237 49.062 11.772 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 30.017 51.322 9.181 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 29.860 51.970 8.467 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 30.636 48.615 9.784 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 30.586 48.986 8.882 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 26.446 50.495 9.298 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 26.251 51.407 9.582 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 29.237 49.030 7.192 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 29.670 47.684 7.004 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 29.874 47.611 6.049 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 3
REMARK VINA RESULT: -4.8 4.304 6.329
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 35.572 50.316 14.206 1.00 0.00 0.170 C
HETATM 2 C LIG 1 35.057 50.276 15.669 1.00 0.00 0.282 C
HETATM 3 O LIG 1 35.655 49.221 16.424 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 37.090 49.199 16.466 1.00 0.00 0.179 C
HETATM 5 C LIG 1 37.723 49.278 15.063 1.00 0.00 0.180 C
HETATM 6 C LIG 1 37.110 50.399 14.205 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 35.118 49.172 13.412 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 34.944 49.263 12.054 1.00 0.00 0.214 C
HETATM 9 C LIG 1 34.332 48.038 11.434 1.00 0.00 0.117 C
HETATM 10 O LIG 1 35.241 50.258 11.402 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 34.623 48.439 13.919 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 37.520 51.686 14.685 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 36.715 52.233 14.767 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 35.219 51.518 16.344 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 34.591 52.150 15.942 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 37.514 48.032 14.369 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 38.392 47.663 14.157 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 37.657 50.228 17.455 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 36.794 50.333 18.586 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 37.045 51.172 19.024 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 4
REMARK VINA RESULT: -4.7 2.056 5.170
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.204 49.281 11.487 1.00 0.00 0.170 C
HETATM 2 C LIG 1 29.969 50.794 11.235 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.859 51.099 9.843 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.863 50.373 9.107 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.969 48.849 9.313 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.093 48.467 10.799 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 31.525 48.829 11.043 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 32.636 48.965 11.837 1.00 0.00 0.214 C
HETATM 9 C LIG 1 33.921 48.585 11.157 1.00 0.00 0.117 C
HETATM 10 O LIG 1 32.594 49.377 12.990 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 31.653 48.733 10.036 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 27.851 48.678 11.482 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 27.797 49.630 11.694 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 28.843 51.302 11.941 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 28.054 50.831 11.606 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 30.138 48.351 8.633 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 30.879 48.948 8.847 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 27.450 50.929 9.340 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 26.485 49.916 9.060 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 26.136 50.133 8.171 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 5
REMARK VINA RESULT: -4.7 1.979 5.105
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 31.233 50.164 10.189 1.00 0.00 0.170 C
HETATM 2 C LIG 1 30.886 49.688 8.754 1.00 0.00 0.282 C
HETATM 3 O LIG 1 30.076 48.511 8.755 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.851 48.580 9.502 1.00 0.00 0.179 C
HETATM 5 C LIG 1 29.064 49.085 10.942 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.935 50.352 10.996 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 32.145 49.253 10.885 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 33.500 49.287 10.668 1.00 0.00 0.214 C
HETATM 9 C LIG 1 34.256 48.184 11.353 1.00 0.00 0.117 C
HETATM 10 O LIG 1 34.049 50.128 9.964 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 31.732 48.398 11.256 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 29.216 51.483 10.490 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 29.836 51.994 9.935 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 30.274 50.706 7.969 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 29.830 51.321 8.586 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 29.726 48.065 11.718 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 30.687 48.180 11.595 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 27.750 49.336 8.742 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 26.889 49.989 9.672 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 27.388 50.008 10.515 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 6
REMARK VINA RESULT: -4.6 1.915 4.545
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 31.724 49.953 11.377 1.00 0.00 0.170 C
HETATM 2 C LIG 1 30.514 50.830 11.795 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.475 50.820 10.815 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.969 49.532 10.433 1.00 0.00 0.179 C
HETATM 5 C LIG 1 30.089 48.552 10.034 1.00 0.00 0.180 C
HETATM 6 C LIG 1 31.238 48.526 11.058 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 32.465 50.510 10.243 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 33.810 50.289 10.085 1.00 0.00 0.214 C
HETATM 9 C LIG 1 34.426 51.061 8.952 1.00 0.00 0.117 C
HETATM 10 O LIG 1 34.461 49.546 10.811 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 32.046 51.318 9.784 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 30.824 47.879 12.268 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 31.158 46.962 12.233 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 29.992 50.476 13.071 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 29.791 51.308 13.543 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 30.644 48.945 8.763 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 30.198 49.768 8.490 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 27.993 48.960 11.473 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 28.082 47.537 11.482 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 27.995 47.268 10.544 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 7
REMARK VINA RESULT: -4.6 1.865 2.664
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.883 48.651 9.922 1.00 0.00 0.170 C
HETATM 2 C LIG 1 32.297 48.631 10.561 1.00 0.00 0.282 C
HETATM 3 O LIG 1 32.609 49.858 11.223 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 31.681 50.294 12.229 1.00 0.00 0.179 C
HETATM 5 C LIG 1 30.226 50.314 11.722 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.840 49.013 10.996 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 30.788 49.564 8.781 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 29.968 49.298 7.714 1.00 0.00 0.214 C
HETATM 9 C LIG 1 30.114 50.269 6.575 1.00 0.00 0.117 C
HETATM 10 O LIG 1 29.198 48.345 7.677 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 31.572 50.202 8.648 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 29.715 47.931 11.927 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 30.485 47.346 11.793 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 32.487 47.531 11.444 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 33.451 47.400 11.540 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 30.054 51.402 10.792 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 30.941 51.747 10.577 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 31.861 49.534 13.552 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 33.248 49.288 13.779 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 33.617 49.070 12.899 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 8
REMARK VINA RESULT: -4.6 16.516 19.413
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 44.304 47.765 25.519 1.00 0.00 0.170 C
HETATM 2 C LIG 1 44.907 48.983 24.769 1.00 0.00 0.282 C
HETATM 3 O LIG 1 45.658 48.592 23.619 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 44.972 47.780 22.653 1.00 0.00 0.179 C
HETATM 5 C LIG 1 44.292 46.553 23.290 1.00 0.00 0.180 C
HETATM 6 C LIG 1 43.470 46.920 24.539 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 45.323 46.940 26.173 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 45.968 47.361 27.309 1.00 0.00 0.214 C
HETATM 9 C LIG 1 47.081 46.453 27.750 1.00 0.00 0.117 C
HETATM 10 O LIG 1 45.680 48.393 27.905 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 45.768 46.230 25.593 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 42.287 47.640 24.172 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 42.574 48.489 23.783 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 43.925 49.950 24.412 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 43.830 50.559 25.170 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 45.295 45.599 23.692 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 46.019 46.096 24.118 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 44.036 48.608 21.760 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 43.076 47.749 21.147 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 42.569 48.324 20.538 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 9
REMARK VINA RESULT: -4.6 16.836 18.517
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 45.465 47.461 22.817 1.00 0.00 0.170 C
HETATM 2 C LIG 1 45.794 47.864 24.278 1.00 0.00 0.282 C
HETATM 3 O LIG 1 44.882 48.838 24.789 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 43.487 48.500 24.732 1.00 0.00 0.179 C
HETATM 5 C LIG 1 43.048 48.039 23.328 1.00 0.00 0.180 C
HETATM 6 C LIG 1 44.002 46.989 22.731 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 45.716 48.541 21.859 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 46.977 48.803 21.385 1.00 0.00 0.214 C
HETATM 9 C LIG 1 47.062 50.037 20.532 1.00 0.00 0.117 C
HETATM 10 O LIG 1 47.953 48.110 21.647 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 45.016 49.281 21.822 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 43.863 45.734 23.409 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 44.734 45.516 23.792 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 45.863 46.746 25.156 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 46.282 46.015 24.662 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 43.027 49.169 22.434 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 42.250 49.712 22.666 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 43.080 47.531 25.853 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 41.919 46.803 25.457 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 41.418 47.413 24.878 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 10
REMARK VINA RESULT: -4.4 11.908 13.213
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 28.257 48.936 22.787 1.00 0.00 0.170 C
HETATM 2 C LIG 1 27.688 50.158 22.018 1.00 0.00 0.282 C
HETATM 3 O LIG 1 28.147 51.398 22.559 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 29.570 51.566 22.655 1.00 0.00 0.179 C
HETATM 5 C LIG 1 30.258 50.384 23.367 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.794 49.021 22.822 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 27.716 48.815 24.143 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 26.602 48.058 24.408 1.00 0.00 0.214 C
HETATM 9 C LIG 1 26.109 48.173 25.822 1.00 0.00 0.117 C
HETATM 10 O LIG 1 26.044 47.363 23.566 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 27.971 49.553 24.797 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 30.317 48.797 21.507 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 29.594 48.418 20.971 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 27.953 50.102 20.621 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 27.183 49.673 20.198 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 29.947 50.422 24.774 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 29.560 49.559 25.013 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 30.205 51.921 21.302 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 31.574 51.523 21.296 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 31.959 51.938 20.496 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 11
REMARK VINA RESULT: -4.3 10.900 12.441
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.711 50.715 22.040 1.00 0.00 0.170 C
HETATM 2 C LIG 1 30.071 51.778 22.971 1.00 0.00 0.282 C
HETATM 3 O LIG 1 28.659 51.883 22.781 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 27.903 50.670 22.921 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.474 49.518 22.069 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.996 49.365 22.235 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 30.692 51.109 20.629 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 31.784 50.930 19.818 1.00 0.00 0.214 C
HETATM 9 C LIG 1 31.631 51.529 18.448 1.00 0.00 0.117 C
HETATM 10 O LIG 1 32.804 50.353 20.178 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 29.996 51.806 20.365 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 30.314 48.837 23.528 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 31.277 48.944 23.654 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 30.369 51.559 24.345 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 31.251 51.943 24.515 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 28.208 49.772 20.675 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 28.944 50.311 20.330 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 27.678 50.293 24.393 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 27.518 48.880 24.506 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 27.743 48.670 25.435 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 12
REMARK VINA RESULT: -4.3 17.159 18.438
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 44.498 48.715 22.952 1.00 0.00 0.170 C
HETATM 2 C LIG 1 44.296 47.223 23.326 1.00 0.00 0.282 C
HETATM 3 O LIG 1 44.307 47.013 24.739 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 43.371 47.786 25.507 1.00 0.00 0.179 C
HETATM 5 C LIG 1 43.448 49.292 25.189 1.00 0.00 0.180 C
HETATM 6 C LIG 1 43.443 49.572 23.675 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 45.848 49.198 23.251 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 46.535 50.000 22.375 1.00 0.00 0.214 C
HETATM 9 C LIG 1 47.956 50.272 22.782 1.00 0.00 0.117 C
HETATM 10 O LIG 1 46.046 50.442 21.341 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 46.376 48.663 23.940 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 42.150 49.313 23.116 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 41.876 48.426 23.421 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 43.118 46.666 22.754 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 43.052 47.005 21.840 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 44.667 49.838 25.731 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 44.651 49.691 26.695 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 41.948 47.213 25.433 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 41.001 48.252 25.677 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 41.537 49.049 25.864 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 13
REMARK VINA RESULT: -4.3 15.516 18.220
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 44.500 48.062 22.768 1.00 0.00 0.170 C
HETATM 2 C LIG 1 45.204 48.990 23.793 1.00 0.00 0.282 C
HETATM 3 O LIG 1 44.399 49.227 24.950 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 43.938 48.065 25.657 1.00 0.00 0.179 C
HETATM 5 C LIG 1 43.255 47.041 24.729 1.00 0.00 0.180 C
HETATM 6 C LIG 1 44.081 46.753 23.463 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 43.347 48.696 22.125 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 43.494 49.762 21.274 1.00 0.00 0.214 C
HETATM 9 C LIG 1 42.194 50.373 20.830 1.00 0.00 0.117 C
HETATM 10 O LIG 1 44.584 50.195 20.918 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 42.444 48.553 22.577 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 45.249 45.987 23.784 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 45.988 46.355 23.263 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 46.489 48.514 24.176 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 46.361 47.640 24.595 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 41.974 47.552 24.308 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 42.013 47.685 23.343 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 45.034 47.454 26.544 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 45.773 48.496 27.178 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 45.852 48.222 28.114 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 14
REMARK VINA RESULT: -4.3 17.492 19.114
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 43.089 49.167 25.441 1.00 0.00 0.170 C
HETATM 2 C LIG 1 43.601 49.337 23.986 1.00 0.00 0.282 C
HETATM 3 O LIG 1 44.875 48.724 23.786 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 44.975 47.331 24.124 1.00 0.00 0.179 C
HETATM 5 C LIG 1 44.452 47.029 25.542 1.00 0.00 0.180 C
HETATM 6 C LIG 1 43.079 47.672 25.810 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 43.873 49.933 26.413 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 43.673 51.278 26.598 1.00 0.00 0.214 C
HETATM 9 C LIG 1 44.668 51.921 27.523 1.00 0.00 0.117 C
HETATM 10 O LIG 1 42.778 51.908 26.046 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 44.769 49.530 26.687 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 42.052 47.002 25.069 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 41.739 46.258 25.618 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 42.670 48.868 23.016 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 41.831 49.346 23.166 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 45.377 47.548 26.518 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 46.275 47.452 26.151 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 44.369 46.427 23.039 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 44.012 45.169 23.609 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 44.022 44.537 22.862 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 15
REMARK VINA RESULT: -4.2 11.737 12.880
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 27.216 49.318 22.085 1.00 0.00 0.170 C
HETATM 2 C LIG 1 27.937 50.273 21.099 1.00 0.00 0.282 C
HETATM 3 O LIG 1 28.380 51.473 21.735 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 29.226 51.312 22.885 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.630 50.344 23.925 1.00 0.00 0.180 C
HETATM 6 C LIG 1 28.134 49.033 23.289 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 25.922 49.836 22.535 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 24.760 49.553 21.861 1.00 0.00 0.214 C
HETATM 9 C LIG 1 23.559 50.291 22.380 1.00 0.00 0.117 C
HETATM 10 O LIG 1 24.704 48.784 20.908 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 25.950 50.660 23.134 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 29.239 48.224 22.868 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 29.813 48.093 23.647 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 29.020 49.648 20.418 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 29.203 48.805 20.878 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 27.506 50.968 24.576 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 27.844 51.435 25.362 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 30.675 50.983 22.497 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 31.258 50.144 23.492 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 32.172 49.977 23.183 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 16
REMARK VINA RESULT: -4.1 15.126 17.673
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 42.039 49.439 24.520 1.00 0.00 0.170 C
HETATM 2 C LIG 1 42.052 47.906 24.755 1.00 0.00 0.282 C
HETATM 3 O LIG 1 43.178 47.274 24.143 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 44.471 47.782 24.506 1.00 0.00 0.179 C
HETATM 5 C LIG 1 44.568 49.313 24.353 1.00 0.00 0.180 C
HETATM 6 C LIG 1 43.375 50.042 24.994 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 41.779 49.797 23.123 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 41.147 50.968 22.788 1.00 0.00 0.214 C
HETATM 9 C LIG 1 40.834 51.094 21.323 1.00 0.00 0.117 C
HETATM 10 O LIG 1 40.845 51.830 23.606 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 41.769 49.028 22.455 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 43.449 49.977 26.424 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 43.387 49.034 26.672 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 41.982 47.560 26.134 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 41.912 46.586 26.185 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 44.591 49.657 22.953 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 44.236 48.896 22.458 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 44.931 47.271 25.879 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 45.892 48.171 26.428 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 46.760 47.743 26.278 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 17
REMARK VINA RESULT: -4.1 10.916 12.428
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 29.069 50.658 21.143 1.00 0.00 0.170 C
HETATM 2 C LIG 1 27.532 50.534 20.970 1.00 0.00 0.282 C
HETATM 3 O LIG 1 27.010 49.362 21.599 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 27.307 49.200 22.995 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.810 49.346 23.300 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.424 50.594 22.641 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 29.809 49.639 20.394 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 31.054 49.892 19.874 1.00 0.00 0.214 C
HETATM 9 C LIG 1 31.592 48.784 19.013 1.00 0.00 0.117 C
HETATM 10 O LIG 1 31.668 50.934 20.074 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 29.255 48.886 19.989 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 28.969 51.786 23.292 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 28.201 51.539 23.843 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 26.832 51.688 21.420 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 26.411 51.458 22.272 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 29.518 48.194 22.799 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 30.291 48.518 22.300 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 26.411 50.076 23.884 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 27.067 50.325 25.126 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 28.017 50.402 24.904 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 18
REMARK VINA RESULT: -4.0 11.942 13.066
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 27.694 49.514 23.632 1.00 0.00 0.170 C
HETATM 2 C LIG 1 29.204 49.163 23.575 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.699 49.115 22.235 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 29.493 50.290 21.436 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.027 50.764 21.449 1.00 0.00 0.180 C
HETATM 6 C LIG 1 27.444 50.830 22.872 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 26.842 48.445 23.105 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 26.086 47.654 23.934 1.00 0.00 0.214 C
HETATM 9 C LIG 1 25.396 46.519 23.231 1.00 0.00 0.117 C
HETATM 10 O LIG 1 25.994 47.838 25.142 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 27.081 48.094 22.178 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 28.016 51.921 23.603 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 27.401 52.676 23.521 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 30.003 50.037 24.364 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 29.489 50.254 25.167 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 27.217 49.847 20.686 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 26.390 49.704 21.182 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 30.501 51.401 21.768 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 31.751 50.819 22.135 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 31.520 50.008 22.633 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 19
REMARK VINA RESULT: -3.9 15.054 17.533
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 42.645 49.652 23.175 1.00 0.00 0.170 C
HETATM 2 C LIG 1 43.463 48.334 23.217 1.00 0.00 0.282 C
HETATM 3 O LIG 1 44.702 48.490 23.910 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 44.625 48.999 25.250 1.00 0.00 0.179 C
HETATM 5 C LIG 1 43.794 50.294 25.344 1.00 0.00 0.180 C
HETATM 6 C LIG 1 42.447 50.180 24.608 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 43.260 50.677 22.328 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 42.947 50.793 20.997 1.00 0.00 0.214 C
HETATM 9 C LIG 1 43.785 51.799 20.259 1.00 0.00 0.117 C
HETATM 10 O LIG 1 42.077 50.126 20.449 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 44.146 51.060 22.657 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 41.553 49.314 25.318 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 40.793 49.857 25.605 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 42.726 47.245 23.762 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 43.315 46.782 24.389 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 44.528 51.382 24.747 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 43.886 52.080 24.522 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 44.198 47.920 26.257 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 44.840 46.687 25.939 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 44.417 46.384 25.110 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL
MODEL 20
REMARK VINA RESULT: -3.9 15.430 18.301
REMARK 6 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: C_2 and N_4
REMARK 1 A between atoms: N_4 and C_5
REMARK 2 A between atoms: C_6 and O_7
REMARK 3 A between atoms: C_9 and C_10
REMARK 4 A between atoms: C_10 and O_11
REMARK 5 A between atoms: C_12 and O_13
REMARK 6 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 44.337 47.755 23.926 1.00 0.00 0.170 C
HETATM 2 C LIG 1 43.292 48.766 24.467 1.00 0.00 0.282 C
HETATM 3 O LIG 1 43.512 50.088 23.972 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 43.564 50.235 22.544 1.00 0.00 0.179 C
HETATM 5 C LIG 1 44.545 49.246 21.884 1.00 0.00 0.180 C
HETATM 6 C LIG 1 44.351 47.805 22.387 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 45.681 47.985 24.461 1.00 0.00 -0.349 N
HETATM 8 C LIG 1 46.003 47.666 25.756 1.00 0.00 0.214 C
HETATM 9 C LIG 1 47.378 48.110 26.170 1.00 0.00 0.117 C
HETATM 10 O LIG 1 45.237 47.089 26.519 1.00 0.00 -0.274 OA
HETATM 11 H LIG 1 46.248 48.678 23.973 1.00 0.00 0.163 HD
ENDBRANCH 1 7
BRANCH 6 12
HETATM 12 O LIG 1 43.131 47.250 21.878 1.00 0.00 -0.391 OA
HETATM 13 H LIG 1 43.294 46.998 20.949 1.00 0.00 0.210 HD
ENDBRANCH 6 12
BRANCH 2 14
HETATM 14 O LIG 1 41.951 48.361 24.213 1.00 0.00 -0.369 OA
HETATM 15 H LIG 1 41.568 49.005 23.585 1.00 0.00 0.212 HD
ENDBRANCH 2 14
BRANCH 5 16
HETATM 16 O LIG 1 45.899 49.636 22.185 1.00 0.00 -0.390 OA
HETATM 17 H LIG 1 46.484 49.179 21.552 1.00 0.00 0.210 HD
ENDBRANCH 5 16
BRANCH 4 18
HETATM 18 C LIG 1 42.165 50.231 21.910 1.00 0.00 0.198 C
BRANCH 18 19
HETATM 19 O LIG 1 42.243 49.713 20.582 1.00 0.00 -0.398 OA
HETATM 20 H LIG 1 43.169 49.863 20.303 1.00 0.00 0.209 HD
ENDBRANCH 18 19
ENDBRANCH 4 18
TORSDOF 6
ENDMDL