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MODEL 1
REMARK VINA RESULT: -5.4 0.000 0.000
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 35.380 50.054 12.977 1.00 0.00 0.173 C
HETATM 2 C LIG 1 34.631 50.385 14.294 1.00 0.00 0.282 C
HETATM 3 O LIG 1 35.142 49.660 15.412 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 36.550 49.783 15.664 1.00 0.00 0.179 C
HETATM 5 C LIG 1 37.401 49.509 14.409 1.00 0.00 0.180 C
HETATM 6 C LIG 1 36.891 50.274 13.177 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 35.111 48.703 12.497 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 34.423 48.460 11.363 1.00 0.00 0.250 C
HETATM 9 O LIG 1 34.064 49.259 10.519 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 35.157 47.933 13.158 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 34.141 47.158 11.267 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 33.500 47.122 10.528 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 37.154 51.678 13.306 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 38.118 51.798 13.209 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 34.609 51.779 14.576 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 34.862 51.890 15.514 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 37.368 48.104 14.092 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 36.572 47.933 13.555 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 36.897 51.103 16.369 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 38.220 51.500 16.016 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 38.764 50.689 16.102 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 2
REMARK VINA RESULT: -4.8 4.467 6.170
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 29.862 49.356 10.706 1.00 0.00 0.173 C
HETATM 2 C LIG 1 30.243 50.635 11.495 1.00 0.00 0.282 C
HETATM 3 O LIG 1 31.165 50.373 12.553 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 32.381 49.703 12.190 1.00 0.00 0.179 C
HETATM 5 C LIG 1 32.127 48.425 11.365 1.00 0.00 0.180 C
HETATM 6 C LIG 1 31.143 48.660 10.208 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 29.040 48.435 11.483 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 28.015 47.746 10.942 1.00 0.00 0.250 C
HETATM 9 O LIG 1 27.709 47.656 9.769 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 29.020 48.534 12.494 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 27.306 47.146 11.903 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 27.948 46.521 12.297 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 31.747 49.456 9.180 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 32.627 49.073 9.002 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 30.736 51.671 10.655 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 31.577 51.984 11.042 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 31.569 47.400 12.209 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 32.001 46.555 11.986 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 33.398 50.659 11.548 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 34.296 49.920 10.724 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 34.674 50.577 10.104 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 3
REMARK VINA RESULT: -4.8 4.262 7.165
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 31.839 49.763 10.437 1.00 0.00 0.173 C
HETATM 2 C LIG 1 31.177 49.590 9.045 1.00 0.00 0.282 C
HETATM 3 O LIG 1 30.100 48.653 9.063 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 29.058 48.894 10.019 1.00 0.00 0.179 C
HETATM 5 C LIG 1 29.602 49.117 11.443 1.00 0.00 0.180 C
HETATM 6 C LIG 1 30.761 50.127 11.476 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 32.589 48.584 10.857 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 33.909 48.624 11.127 1.00 0.00 0.250 C
HETATM 9 O LIG 1 34.627 49.601 11.212 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 32.208 47.666 10.651 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 34.384 47.385 11.283 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 35.351 47.521 11.343 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 30.286 51.455 11.223 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 30.801 51.805 10.471 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 30.748 50.825 8.485 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 29.888 50.664 8.050 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 30.093 47.875 11.980 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 29.348 47.246 12.020 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 28.088 49.989 9.550 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 27.365 50.500 10.668 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 27.101 51.407 10.411 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 4
REMARK VINA RESULT: -4.7 3.715 5.671
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.983 49.081 10.389 1.00 0.00 0.173 C
HETATM 2 C LIG 1 31.895 48.157 11.237 1.00 0.00 0.282 C
HETATM 3 O LIG 1 33.256 48.187 10.806 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 33.878 49.478 10.739 1.00 0.00 0.179 C
HETATM 5 C LIG 1 33.039 50.498 9.945 1.00 0.00 0.180 C
HETATM 6 C LIG 1 31.564 50.507 10.380 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 30.787 48.591 9.030 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 29.586 48.614 8.417 1.00 0.00 0.250 C
HETATM 9 O LIG 1 28.561 49.147 8.797 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 31.466 47.943 8.643 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 29.639 47.923 7.274 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 28.708 47.914 6.975 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 31.421 51.088 11.683 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 31.793 51.990 11.636 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 31.812 48.432 12.630 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 31.378 49.303 12.728 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 33.076 50.177 8.542 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 33.065 49.206 8.452 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 34.312 49.982 12.124 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 34.837 48.896 12.885 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 35.399 48.392 12.261 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 5
REMARK VINA RESULT: -4.6 5.718 7.408
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 31.651 49.767 10.281 1.00 0.00 0.173 C
HETATM 2 C LIG 1 30.751 50.971 10.662 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.504 50.965 9.967 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.714 49.773 10.081 1.00 0.00 0.179 C
HETATM 5 C LIG 1 29.518 48.498 9.758 1.00 0.00 0.180 C
HETATM 6 C LIG 1 30.869 48.456 10.491 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 32.165 49.853 8.919 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 33.252 50.584 8.600 1.00 0.00 0.250 C
HETATM 9 O LIG 1 34.031 51.137 9.352 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 31.543 49.628 8.148 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 33.381 50.660 7.272 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 33.883 49.850 7.050 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 30.680 48.234 11.894 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 30.473 49.099 12.295 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 30.535 51.072 12.065 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 31.411 51.032 12.497 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 29.788 48.434 8.345 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 28.983 48.115 7.896 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 27.962 49.705 11.419 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 27.652 48.348 11.726 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 27.745 48.276 12.698 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 6
REMARK VINA RESULT: -4.5 4.141 6.011
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.746 48.354 10.739 1.00 0.00 0.173 C
HETATM 2 C LIG 1 30.869 49.728 10.032 1.00 0.00 0.282 C
HETATM 3 O LIG 1 31.102 50.797 10.949 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 32.228 50.652 11.827 1.00 0.00 0.179 C
HETATM 5 C LIG 1 32.231 49.299 12.564 1.00 0.00 0.180 C
HETATM 6 C LIG 1 31.990 48.114 11.614 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 29.524 48.230 11.526 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 28.315 48.035 10.963 1.00 0.00 0.250 C
HETATM 9 O LIG 1 28.062 47.792 9.799 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 29.515 48.599 12.473 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 27.353 48.166 11.881 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 26.645 48.638 11.398 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 33.130 47.897 10.773 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 33.922 47.983 11.337 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 31.856 49.731 9.007 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 31.924 48.817 8.668 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 31.188 49.279 13.557 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 31.502 49.775 14.337 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 33.554 50.975 11.123 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 34.622 50.298 11.781 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 34.456 49.345 11.628 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 7
REMARK VINA RESULT: -4.5 8.873 10.346
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.554 49.655 21.304 1.00 0.00 0.173 C
HETATM 2 C LIG 1 30.768 51.167 21.572 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.556 51.916 21.484 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.469 51.473 22.310 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.184 49.967 22.153 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.462 49.116 22.247 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 30.225 49.367 19.912 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 31.170 49.167 18.971 1.00 0.00 0.250 C
HETATM 9 O LIG 1 32.370 49.046 19.128 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 29.305 49.624 19.566 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 30.611 49.133 17.758 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 29.944 49.848 17.799 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 29.961 49.096 23.591 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 30.827 48.646 23.567 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 31.415 51.417 22.814 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 31.564 50.551 23.243 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 27.587 49.712 20.868 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 26.937 50.417 20.690 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 28.633 51.921 23.770 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 27.904 51.044 24.625 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 27.744 50.238 24.091 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 8
REMARK VINA RESULT: -4.5 10.218 12.520
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 43.097 49.833 23.308 1.00 0.00 0.173 C
HETATM 2 C LIG 1 42.303 49.703 24.634 1.00 0.00 0.282 C
HETATM 3 O LIG 1 41.895 48.360 24.898 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 42.931 47.367 24.906 1.00 0.00 0.179 C
HETATM 5 C LIG 1 43.813 47.424 23.644 1.00 0.00 0.180 C
HETATM 6 C LIG 1 44.284 48.852 23.322 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 42.265 49.626 22.128 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 42.508 50.241 20.953 1.00 0.00 0.250 C
HETATM 9 O LIG 1 43.477 50.907 20.643 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 41.321 49.272 22.253 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 41.490 50.044 20.111 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 41.914 50.095 19.231 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 45.256 49.295 24.277 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 45.970 48.628 24.289 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 43.008 50.234 25.749 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 43.945 49.973 25.652 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 43.073 46.943 22.507 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 42.124 46.956 22.734 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 43.729 47.376 26.218 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 45.021 46.816 25.997 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 45.323 46.510 26.877 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 9
REMARK VINA RESULT: -4.5 12.125 14.754
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 44.327 47.858 25.435 1.00 0.00 0.173 C
HETATM 2 C LIG 1 45.123 48.917 24.629 1.00 0.00 0.282 C
HETATM 3 O LIG 1 45.772 48.361 23.485 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 44.940 47.642 22.564 1.00 0.00 0.179 C
HETATM 5 C LIG 1 44.070 46.577 23.261 1.00 0.00 0.180 C
HETATM 6 C LIG 1 43.344 47.132 24.498 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 45.190 46.904 26.123 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 45.911 47.234 27.213 1.00 0.00 0.250 C
HETATM 9 O LIG 1 45.860 48.260 27.863 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 45.506 46.081 25.617 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 46.764 46.250 27.515 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 46.585 46.082 28.462 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 42.300 48.036 24.112 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 41.463 47.671 24.458 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 44.324 50.032 24.251 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 43.875 50.354 25.057 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 44.894 45.480 23.698 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 45.660 45.847 24.177 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 44.145 48.584 21.647 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 43.046 47.880 21.074 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 43.227 46.933 21.251 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 10
REMARK VINA RESULT: -4.5 1.853 5.072
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 34.270 49.749 13.105 1.00 0.00 0.173 C
HETATM 2 C LIG 1 34.659 50.865 12.102 1.00 0.00 0.282 C
HETATM 3 O LIG 1 34.899 50.361 10.788 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 33.845 49.586 10.197 1.00 0.00 0.179 C
HETATM 5 C LIG 1 33.349 48.460 11.125 1.00 0.00 0.180 C
HETATM 6 C LIG 1 33.070 48.958 12.553 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 35.381 48.857 13.419 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 36.371 49.203 14.266 1.00 0.00 0.250 C
HETATM 9 O LIG 1 36.435 50.182 14.984 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 35.595 48.101 12.775 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 37.356 48.302 14.214 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 37.030 47.580 14.788 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 31.899 49.785 12.583 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 31.876 50.215 13.460 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 33.707 51.921 12.060 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 34.005 52.606 12.690 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 34.345 47.424 11.213 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 34.875 47.441 10.395 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 32.718 50.472 9.645 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 31.775 49.665 8.944 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 30.928 50.153 9.000 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 11
REMARK VINA RESULT: -4.5 5.137 8.023
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.301 49.122 11.336 1.00 0.00 0.173 C
HETATM 2 C LIG 1 30.138 50.641 11.069 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.975 50.939 9.682 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.911 50.256 9.003 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.949 48.732 9.226 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.118 48.361 10.709 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 31.573 48.595 10.853 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 32.734 48.790 11.509 1.00 0.00 0.250 C
HETATM 9 O LIG 1 32.899 49.269 12.615 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 31.657 48.351 9.871 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 33.762 48.390 10.754 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 34.334 49.183 10.717 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 27.923 48.650 11.444 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 28.160 49.302 12.131 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 29.084 51.220 11.828 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 28.260 51.106 11.314 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 30.057 48.159 8.506 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 30.555 48.886 8.086 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 27.541 50.888 9.294 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 26.513 49.929 9.062 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 26.456 49.407 9.889 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 12
REMARK VINA RESULT: -4.4 12.390 13.611
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 43.181 48.397 23.639 1.00 0.00 0.173 C
HETATM 2 C LIG 1 44.187 49.173 24.529 1.00 0.00 0.282 C
HETATM 3 O LIG 1 45.093 48.307 25.213 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 45.841 47.392 24.400 1.00 0.00 0.179 C
HETATM 5 C LIG 1 44.944 46.584 23.442 1.00 0.00 0.180 C
HETATM 6 C LIG 1 43.953 47.476 22.676 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 42.207 47.638 24.415 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 41.250 48.232 25.156 1.00 0.00 0.250 C
HETATM 9 O LIG 1 40.950 49.410 25.189 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 42.423 46.677 24.662 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 40.633 47.326 25.921 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 40.073 47.873 26.508 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 44.636 48.273 21.700 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 45.562 48.359 21.998 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 44.903 50.168 23.808 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 45.253 49.745 22.999 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 44.175 45.621 24.186 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 43.308 45.521 23.750 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 47.028 48.075 23.704 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 47.336 47.386 22.495 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 48.313 47.412 22.426 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 13
REMARK VINA RESULT: -4.4 6.757 8.611
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 29.933 50.606 8.513 1.00 0.00 0.173 C
HETATM 2 C LIG 1 29.018 49.525 7.881 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.246 48.227 8.429 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 29.147 48.108 9.856 1.00 0.00 0.179 C
HETATM 5 C LIG 1 29.993 49.162 10.597 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.776 50.581 10.045 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 31.333 50.456 8.132 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 31.857 51.058 7.045 1.00 0.00 0.250 C
HETATM 9 O LIG 1 31.339 51.892 6.328 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 31.852 49.659 8.487 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 33.087 50.593 6.810 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 33.506 50.612 7.694 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 28.476 51.070 10.398 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 27.912 50.981 9.606 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 27.638 49.860 7.961 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 27.362 50.165 7.074 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 31.392 48.852 10.459 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 31.480 48.123 9.817 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 27.687 48.045 10.330 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 26.942 47.184 9.472 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 26.925 47.637 8.604 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 14
REMARK VINA RESULT: -4.3 3.363 5.450
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 31.796 48.693 10.563 1.00 0.00 0.173 C
HETATM 2 C LIG 1 33.337 48.829 10.662 1.00 0.00 0.282 C
HETATM 3 O LIG 1 33.742 50.057 11.268 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 33.191 50.342 12.563 1.00 0.00 0.179 C
HETATM 5 C LIG 1 31.657 50.204 12.596 1.00 0.00 0.180 C
HETATM 6 C LIG 1 31.173 48.891 11.958 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 31.207 49.613 9.596 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 30.147 49.281 8.832 1.00 0.00 0.250 C
HETATM 9 O LIG 1 29.448 48.290 8.912 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 31.769 50.389 9.258 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 29.944 50.214 7.897 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 28.977 50.357 7.930 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 31.502 47.771 12.789 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 31.585 46.994 12.203 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 33.943 47.727 11.326 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 33.720 47.801 12.275 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 31.051 51.290 11.868 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 30.863 52.010 12.498 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 33.905 49.564 13.678 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 33.022 49.395 14.784 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 32.725 48.462 14.736 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 15
REMARK VINA RESULT: -4.3 2.726 5.605
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 33.467 50.622 11.813 1.00 0.00 0.173 C
HETATM 2 C LIG 1 32.562 50.988 10.608 1.00 0.00 0.282 C
HETATM 3 O LIG 1 32.322 49.875 9.745 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 31.782 48.696 10.359 1.00 0.00 0.179 C
HETATM 5 C LIG 1 32.585 48.254 11.598 1.00 0.00 0.180 C
HETATM 6 C LIG 1 32.863 49.419 12.562 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 34.846 50.352 11.423 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 35.895 50.659 12.212 1.00 0.00 0.250 C
HETATM 9 O LIG 1 35.878 51.044 13.366 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 35.058 50.225 10.438 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 37.039 50.504 11.539 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 37.576 49.944 12.135 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 31.660 49.827 13.226 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 30.937 49.761 12.574 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 31.331 51.579 11.007 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 31.482 52.010 11.871 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 33.857 47.714 11.191 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 34.277 48.351 10.584 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 30.272 48.816 10.613 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 29.913 48.028 11.745 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 29.249 47.389 11.413 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 16
REMARK VINA RESULT: -4.2 9.695 11.038
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 29.211 50.598 21.094 1.00 0.00 0.173 C
HETATM 2 C LIG 1 27.662 50.660 21.085 1.00 0.00 0.282 C
HETATM 3 O LIG 1 27.067 49.607 21.844 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 27.494 49.482 23.208 1.00 0.00 0.179 C
HETATM 5 C LIG 1 29.029 49.445 23.346 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.715 50.567 22.549 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 29.737 49.467 20.338 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 30.910 49.521 19.675 1.00 0.00 0.250 C
HETATM 9 O LIG 1 31.751 50.398 19.711 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 29.094 48.741 20.037 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 31.053 48.439 18.905 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 31.114 48.813 18.003 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 29.481 51.842 23.161 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 30.264 52.046 23.706 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 27.161 51.921 21.512 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 27.361 52.567 20.806 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 29.535 48.190 22.853 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 30.509 48.215 22.903 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 26.818 50.514 24.122 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 27.597 50.693 25.302 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 27.078 51.307 25.862 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 17
REMARK VINA RESULT: -4.2 12.111 13.757
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 45.359 47.612 22.605 1.00 0.00 0.173 C
HETATM 2 C LIG 1 45.442 46.807 23.928 1.00 0.00 0.282 C
HETATM 3 O LIG 1 44.938 47.538 25.046 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 43.602 48.048 24.926 1.00 0.00 0.179 C
HETATM 5 C LIG 1 43.388 48.842 23.623 1.00 0.00 0.180 C
HETATM 6 C LIG 1 43.911 48.091 22.387 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 46.290 48.735 22.565 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 47.054 49.004 21.488 1.00 0.00 0.250 C
HETATM 9 O LIG 1 47.000 48.496 20.385 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 46.608 49.135 23.443 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 47.955 49.944 21.787 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 48.650 49.811 21.111 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 43.077 46.965 22.085 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 43.662 46.186 22.019 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 44.807 45.538 23.839 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 45.058 45.031 24.636 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 44.086 50.100 23.695 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 43.480 50.801 23.392 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 42.544 46.961 25.167 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 41.646 47.384 26.189 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 41.515 48.343 26.035 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 18
REMARK VINA RESULT: -4.2 11.092 13.446
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 44.410 48.046 22.847 1.00 0.00 0.173 C
HETATM 2 C LIG 1 45.056 49.048 23.838 1.00 0.00 0.282 C
HETATM 3 O LIG 1 44.261 49.254 25.005 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 43.894 48.080 25.744 1.00 0.00 0.179 C
HETATM 5 C LIG 1 43.268 46.991 24.851 1.00 0.00 0.180 C
HETATM 6 C LIG 1 44.095 46.729 23.581 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 43.216 48.579 22.200 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 43.257 49.628 21.354 1.00 0.00 0.250 C
HETATM 9 O LIG 1 44.236 50.180 20.892 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 42.309 48.380 22.613 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 42.017 50.040 21.073 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 42.044 50.994 21.289 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 45.320 46.058 23.902 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 45.910 46.720 24.310 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 46.382 48.682 24.200 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 46.504 47.745 23.949 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 41.950 47.397 24.436 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 41.428 47.596 25.235 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 45.044 47.570 26.625 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 45.721 48.675 27.218 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 45.124 49.441 27.089 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 19
REMARK VINA RESULT: -4.1 3.031 6.149
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 32.469 50.410 12.435 1.00 0.00 0.173 C
HETATM 2 C LIG 1 32.883 50.409 10.941 1.00 0.00 0.282 C
HETATM 3 O LIG 1 32.632 49.157 10.304 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 31.290 48.654 10.388 1.00 0.00 0.179 C
HETATM 5 C LIG 1 30.754 48.641 11.833 1.00 0.00 0.180 C
HETATM 6 C LIG 1 30.997 49.974 12.560 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 33.331 49.572 13.262 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 34.450 50.042 13.850 1.00 0.00 0.250 C
HETATM 9 O LIG 1 34.833 51.194 13.920 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 33.280 48.564 13.153 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 35.155 49.032 14.368 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 35.329 49.327 15.284 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 30.150 51.003 12.032 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 30.686 51.817 11.981 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 32.283 51.468 10.205 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 32.469 52.298 10.687 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 31.412 47.607 12.590 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 32.177 48.005 13.046 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 30.351 49.345 9.388 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 31.059 49.629 8.184 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 31.498 48.788 7.940 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL
MODEL 20
REMARK VINA RESULT: -4.0 5.154 8.144
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O_1 and C_2
REMARK I between atoms: C_2 and N_4
REMARK 2 A between atoms: N_4 and C_5
REMARK 3 A between atoms: C_6 and O_7
REMARK 4 A between atoms: C_9 and C_10
REMARK 5 A between atoms: C_10 and O_11
REMARK 6 A between atoms: C_12 and O_13
REMARK 7 A between atoms: C_14 and O_15
ROOT
HETATM 1 C LIG 1 30.570 50.399 10.504 1.00 0.00 0.173 C
HETATM 2 C LIG 1 30.692 48.883 10.205 1.00 0.00 0.282 C
HETATM 3 O LIG 1 29.787 48.097 10.982 1.00 0.00 -0.349 OA
HETATM 4 C LIG 1 28.399 48.451 10.899 1.00 0.00 0.179 C
HETATM 5 C LIG 1 28.157 49.953 11.146 1.00 0.00 0.180 C
HETATM 6 C LIG 1 29.106 50.842 10.325 1.00 0.00 0.177 C
ENDROOT
BRANCH 1 7
HETATM 7 N LIG 1 31.062 50.756 11.831 1.00 0.00 -0.326 N
HETATM 8 C LIG 1 32.370 50.956 12.089 1.00 0.00 0.250 C
HETATM 9 O LIG 1 33.289 51.021 11.296 1.00 0.00 -0.632 OA
HETATM 10 H LIG 1 30.479 50.552 12.637 1.00 0.00 0.166 HD
BRANCH 8 11
HETATM 11 O LIG 1 32.567 51.062 13.406 1.00 0.00 -0.760 OA
HETATM 12 H LIG 1 33.145 51.847 13.484 1.00 0.00 0.169 HD
ENDBRANCH 8 11
ENDBRANCH 1 7
BRANCH 6 13
HETATM 13 O LIG 1 28.764 50.801 8.933 1.00 0.00 -0.391 OA
HETATM 14 H LIG 1 27.855 50.449 8.872 1.00 0.00 0.210 HD
ENDBRANCH 6 13
BRANCH 2 15
HETATM 15 O LIG 1 30.546 48.583 8.822 1.00 0.00 -0.369 OA
HETATM 16 H LIG 1 30.207 49.389 8.385 1.00 0.00 0.212 HD
ENDBRANCH 2 15
BRANCH 5 17
HETATM 17 O LIG 1 28.369 50.262 12.537 1.00 0.00 -0.390 OA
HETATM 18 H LIG 1 27.796 49.678 13.068 1.00 0.00 0.210 HD
ENDBRANCH 5 17
BRANCH 4 19
HETATM 19 C LIG 1 27.744 47.924 9.614 1.00 0.00 0.198 C
BRANCH 19 20
HETATM 20 O LIG 1 26.857 46.855 9.933 1.00 0.00 -0.398 OA
HETATM 21 H LIG 1 26.141 46.908 9.267 1.00 0.00 0.209 HD
ENDBRANCH 19 20
ENDBRANCH 4 19
TORSDOF 7
ENDMDL