Mercurial > repos > bgruening > autodock_vina
view test-data/ligand1_docked_flex.pdbqt @ 9:90ea16534012 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
| author | bgruening |
|---|---|
| date | Tue, 21 Dec 2021 14:18:33 +0000 |
| parents | |
| children |
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MODEL 1 REMARK VINA RESULT: -9.488 0.000 0.000 REMARK INTER + INTRA: -13.271 REMARK INTER: -11.622 REMARK INTRA: -1.650 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 16.180 56.319 12.922 0.00 0.00 +0.000 A ATOM 2 C UNL 1 16.341 57.632 13.357 0.00 0.00 +0.000 A ATOM 3 C UNL 1 15.267 58.505 13.283 0.00 0.00 +0.000 A ATOM 4 C UNL 1 14.020 58.108 12.778 0.00 0.00 +0.000 A ATOM 5 C UNL 1 13.890 56.782 12.347 0.00 0.00 +0.000 A ATOM 6 C UNL 1 14.953 55.893 12.416 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 12.880 59.068 12.707 0.00 0.00 +0.000 A ATOM 8 C UNL 1 11.894 58.937 11.725 0.00 0.00 +0.000 A ATOM 9 C UNL 1 10.832 59.830 11.647 0.00 0.00 +0.000 A ATOM 10 C UNL 1 10.738 60.879 12.547 0.00 0.00 +0.000 A ATOM 11 C UNL 1 11.701 61.025 13.525 0.00 0.00 +0.000 A ATOM 12 C UNL 1 12.765 60.134 13.606 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 17.226 55.424 12.988 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 17.571 53.682 14.543 0.00 0.00 +0.000 C ATOM 15 C UNL 1 16.937 54.049 13.211 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 17.488 53.263 12.025 0.00 0.00 +0.000 C ATOM 17 O UNL 1 17.133 53.631 10.889 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 18.267 52.319 12.267 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.686 51.713 10.412 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.563 53.776 9.546 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 14.634 54.137 8.791 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 2 REMARK VINA RESULT: -8.686 3.038 6.782 REMARK INTER + INTRA: -12.281 REMARK INTER: -10.844 REMARK INTRA: -1.437 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 13.712 58.842 13.234 0.00 0.00 +0.000 A ATOM 2 C UNL 1 15.096 58.815 13.384 0.00 0.00 +0.000 A ATOM 3 C UNL 1 15.775 57.625 13.173 0.00 0.00 +0.000 A ATOM 4 C UNL 1 15.110 56.443 12.815 0.00 0.00 +0.000 A ATOM 5 C UNL 1 13.718 56.502 12.673 0.00 0.00 +0.000 A ATOM 6 C UNL 1 13.022 57.684 12.877 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 15.865 55.175 12.595 0.00 0.00 +0.000 A ATOM 8 C UNL 1 16.916 55.118 11.675 0.00 0.00 +0.000 A ATOM 9 C UNL 1 17.621 53.940 11.458 0.00 0.00 +0.000 A ATOM 10 C UNL 1 17.283 52.790 12.153 0.00 0.00 +0.000 A ATOM 11 C UNL 1 16.249 52.826 13.067 0.00 0.00 +0.000 A ATOM 12 C UNL 1 15.541 54.002 13.286 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 13.007 60.010 13.430 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 12.608 62.154 12.528 0.00 0.00 +0.000 C ATOM 15 C UNL 1 12.433 60.660 12.303 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 10.976 60.215 12.205 0.00 0.00 +0.000 C ATOM 17 O UNL 1 10.667 59.509 11.226 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 10.199 60.571 13.113 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.691 51.713 10.411 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.560 53.780 9.546 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 14.552 54.241 8.844 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 3 REMARK VINA RESULT: -8.632 3.039 6.858 REMARK INTER + INTRA: -12.215 REMARK INTER: -10.896 REMARK INTRA: -1.319 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 13.762 58.871 13.155 0.00 0.00 +0.000 A ATOM 2 C UNL 1 13.027 57.745 12.791 0.00 0.00 +0.000 A ATOM 3 C UNL 1 13.683 56.535 12.626 0.00 0.00 +0.000 A ATOM 4 C UNL 1 15.068 56.408 12.810 0.00 0.00 +0.000 A ATOM 5 C UNL 1 15.779 57.559 13.174 0.00 0.00 +0.000 A ATOM 6 C UNL 1 15.140 58.777 13.347 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 15.749 55.094 12.624 0.00 0.00 +0.000 A ATOM 8 C UNL 1 15.331 53.964 13.334 0.00 0.00 +0.000 A ATOM 9 C UNL 1 15.963 52.737 13.173 0.00 0.00 +0.000 A ATOM 10 C UNL 1 17.034 52.617 12.302 0.00 0.00 +0.000 A ATOM 11 C UNL 1 17.462 53.720 11.591 0.00 0.00 +0.000 A ATOM 12 C UNL 1 16.832 54.949 11.751 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 13.140 60.087 13.333 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 12.688 62.199 12.379 0.00 0.00 +0.000 C ATOM 15 C UNL 1 12.500 60.698 12.219 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 11.041 60.253 12.223 0.00 0.00 +0.000 C ATOM 17 O UNL 1 10.675 59.511 11.290 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 10.318 60.642 13.161 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.699 51.713 10.408 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.555 53.786 9.545 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 14.821 53.907 10.333 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 4 REMARK VINA RESULT: -6.697 6.262 8.774 REMARK INTER + INTRA: -9.828 REMARK INTER: -8.140 REMARK INTRA: -1.688 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 15.045 48.560 17.649 0.00 0.00 +0.000 A ATOM 2 C UNL 1 16.315 48.960 17.239 0.00 0.00 +0.000 A ATOM 3 C UNL 1 16.436 50.013 16.346 0.00 0.00 +0.000 A ATOM 4 C UNL 1 15.317 50.688 15.836 0.00 0.00 +0.000 A ATOM 5 C UNL 1 14.054 50.260 16.266 0.00 0.00 +0.000 A ATOM 6 C UNL 1 13.913 49.211 17.162 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 15.474 51.817 14.873 0.00 0.00 +0.000 A ATOM 8 C UNL 1 14.511 52.827 14.791 0.00 0.00 +0.000 A ATOM 9 C UNL 1 14.645 53.879 13.893 0.00 0.00 +0.000 A ATOM 10 C UNL 1 15.744 53.939 13.052 0.00 0.00 +0.000 A ATOM 11 C UNL 1 16.707 52.952 13.119 0.00 0.00 +0.000 A ATOM 12 C UNL 1 16.576 51.898 14.015 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 14.891 47.521 18.541 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 15.281 47.659 20.865 0.00 0.00 +0.000 C ATOM 15 C UNL 1 14.227 47.772 19.775 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 13.093 46.760 19.903 0.00 0.00 +0.000 C ATOM 17 O UNL 1 11.971 47.114 19.492 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 13.363 45.645 20.392 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.627 51.712 10.426 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.598 53.729 9.551 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 14.719 54.044 10.320 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 5 REMARK VINA RESULT: -6.680 3.113 4.658 REMARK INTER + INTRA: -9.807 REMARK INTER: -8.214 REMARK INTRA: -1.593 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 15.750 52.139 14.404 0.00 0.00 +0.000 A ATOM 2 C UNL 1 14.456 52.482 14.019 0.00 0.00 +0.000 A ATOM 3 C UNL 1 14.194 53.782 13.615 0.00 0.00 +0.000 A ATOM 4 C UNL 1 15.192 54.767 13.584 0.00 0.00 +0.000 A ATOM 5 C UNL 1 16.482 54.391 13.979 0.00 0.00 +0.000 A ATOM 6 C UNL 1 16.764 53.095 14.383 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 14.883 56.159 13.147 0.00 0.00 +0.000 A ATOM 8 C UNL 1 15.855 57.162 13.210 0.00 0.00 +0.000 A ATOM 9 C UNL 1 15.575 58.463 12.811 0.00 0.00 +0.000 A ATOM 10 C UNL 1 14.312 58.791 12.346 0.00 0.00 +0.000 A ATOM 11 C UNL 1 13.338 57.815 12.274 0.00 0.00 +0.000 A ATOM 12 C UNL 1 13.614 56.512 12.674 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 16.045 50.855 14.806 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 17.071 49.661 16.566 0.00 0.00 +0.000 C ATOM 15 C UNL 1 15.870 50.508 16.175 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 14.533 49.782 16.300 0.00 0.00 +0.000 C ATOM 17 O UNL 1 13.956 49.849 17.403 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 14.100 49.188 15.293 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.640 51.712 10.423 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.590 53.739 9.550 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 15.170 53.418 10.066 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 6 REMARK VINA RESULT: -6.663 3.560 7.618 REMARK INTER + INTRA: -9.786 REMARK INTER: -8.172 REMARK INTRA: -1.614 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 15.120 53.484 13.299 0.00 0.00 +0.000 A ATOM 2 C UNL 1 14.427 53.540 14.506 0.00 0.00 +0.000 A ATOM 3 C UNL 1 14.559 52.497 15.410 0.00 0.00 +0.000 A ATOM 4 C UNL 1 15.367 51.382 15.145 0.00 0.00 +0.000 A ATOM 5 C UNL 1 16.050 51.355 13.922 0.00 0.00 +0.000 A ATOM 6 C UNL 1 15.933 52.390 13.008 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 15.491 50.272 16.134 0.00 0.00 +0.000 A ATOM 8 C UNL 1 14.355 49.705 16.720 0.00 0.00 +0.000 A ATOM 9 C UNL 1 14.459 48.676 17.647 0.00 0.00 +0.000 A ATOM 10 C UNL 1 15.706 48.195 18.014 0.00 0.00 +0.000 A ATOM 11 C UNL 1 16.840 48.740 17.446 0.00 0.00 +0.000 A ATOM 12 C UNL 1 16.739 49.771 16.519 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 15.015 54.507 12.382 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 14.930 56.852 12.118 0.00 0.00 +0.000 C ATOM 15 C UNL 1 15.789 55.685 12.579 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 17.086 55.522 11.792 0.00 0.00 +0.000 C ATOM 17 O UNL 1 18.142 55.459 12.451 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 17.005 55.447 10.550 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.437 51.727 10.468 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.698 53.566 9.571 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 14.593 54.361 9.819 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 7 REMARK VINA RESULT: -6.646 3.361 7.397 REMARK INTER + INTRA: -9.765 REMARK INTER: -8.730 REMARK INTRA: -1.035 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 15.583 53.968 12.922 0.00 0.00 +0.000 A ATOM 2 C UNL 1 14.623 53.960 13.931 0.00 0.00 +0.000 A ATOM 3 C UNL 1 14.588 52.898 14.822 0.00 0.00 +0.000 A ATOM 4 C UNL 1 15.487 51.826 14.736 0.00 0.00 +0.000 A ATOM 5 C UNL 1 16.439 51.862 13.709 0.00 0.00 +0.000 A ATOM 6 C UNL 1 16.492 52.917 12.811 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 15.427 50.694 15.706 0.00 0.00 +0.000 A ATOM 8 C UNL 1 16.597 50.094 16.180 0.00 0.00 +0.000 A ATOM 9 C UNL 1 16.552 49.035 17.079 0.00 0.00 +0.000 A ATOM 10 C UNL 1 15.331 48.548 17.517 0.00 0.00 +0.000 A ATOM 11 C UNL 1 14.163 49.127 17.061 0.00 0.00 +0.000 A ATOM 12 C UNL 1 14.205 50.186 16.161 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 15.649 55.011 12.024 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 17.436 55.678 13.415 0.00 0.00 +0.000 C ATOM 15 C UNL 1 16.461 56.135 12.341 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 15.536 57.264 12.784 0.00 0.00 +0.000 C ATOM 17 O UNL 1 14.355 57.214 12.390 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 16.013 58.149 13.522 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.592 51.712 10.434 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.618 53.699 9.554 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 14.608 54.217 8.892 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 8 REMARK VINA RESULT: -6.566 7.777 12.519 REMARK INTER + INTRA: -9.666 REMARK INTER: -8.075 REMARK INTRA: -1.591 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 15.695 47.302 18.599 0.00 0.00 +0.000 A ATOM 2 C UNL 1 16.424 47.247 17.413 0.00 0.00 +0.000 A ATOM 3 C UNL 1 17.805 47.144 17.474 0.00 0.00 +0.000 A ATOM 4 C UNL 1 18.494 47.099 18.695 0.00 0.00 +0.000 A ATOM 5 C UNL 1 17.733 47.159 19.869 0.00 0.00 +0.000 A ATOM 6 C UNL 1 16.350 47.258 19.828 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 19.982 46.991 18.732 0.00 0.00 +0.000 A ATOM 8 C UNL 1 20.782 48.135 18.803 0.00 0.00 +0.000 A ATOM 9 C UNL 1 22.168 48.046 18.832 0.00 0.00 +0.000 A ATOM 10 C UNL 1 22.785 46.806 18.783 0.00 0.00 +0.000 A ATOM 11 C UNL 1 22.013 45.663 18.715 0.00 0.00 +0.000 A ATOM 12 C UNL 1 20.626 45.750 18.685 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 14.321 47.398 18.573 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 12.406 48.485 19.425 0.00 0.00 +0.000 C ATOM 15 C UNL 1 13.722 48.684 18.689 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 13.565 49.249 17.281 0.00 0.00 +0.000 C ATOM 17 O UNL 1 14.306 50.202 16.969 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 12.724 48.715 16.532 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.568 51.713 10.440 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.631 53.679 9.556 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 14.438 54.491 9.650 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL MODEL 9 REMARK VINA RESULT: -6.512 5.842 9.536 REMARK INTER + INTRA: -9.599 REMARK INTER: -8.034 REMARK INTRA: -1.564 REMARK UNBOUND: -1.564 REMARK Name = REMARK 5 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_8 REMARK 2 A between atoms: C_2 and C_13 REMARK 3 A between atoms: C_8 and C_9 REMARK 4 A between atoms: C_8 and O_18 REMARK 5 A between atoms: C_10 and O_18 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 15.749 50.967 15.559 0.00 0.00 +0.000 A ATOM 2 C UNL 1 14.383 50.812 15.783 0.00 0.00 +0.000 A ATOM 3 C UNL 1 13.949 49.822 16.652 0.00 0.00 +0.000 A ATOM 4 C UNL 1 14.843 48.966 17.310 0.00 0.00 +0.000 A ATOM 5 C UNL 1 16.210 49.146 17.063 0.00 0.00 +0.000 A ATOM 6 C UNL 1 16.663 50.133 16.201 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C UNL 1 14.350 47.908 18.239 0.00 0.00 +0.000 A ATOM 8 C UNL 1 13.052 47.958 18.756 0.00 0.00 +0.000 A ATOM 9 C UNL 1 12.584 46.981 19.627 0.00 0.00 +0.000 A ATOM 10 C UNL 1 13.410 45.935 20.004 0.00 0.00 +0.000 A ATOM 11 C UNL 1 14.695 45.866 19.504 0.00 0.00 +0.000 A ATOM 12 C UNL 1 15.166 46.843 18.633 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O UNL 1 16.214 51.944 14.707 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 14 C UNL 1 16.652 51.842 12.389 0.00 0.00 +0.000 C ATOM 15 C UNL 1 15.585 52.104 13.441 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C UNL 1 14.999 53.512 13.390 0.00 0.00 +0.000 C ATOM 17 O UNL 1 15.424 54.269 12.497 0.00 0.00 +0.000 OA ATOM 18 O UNL 1 14.125 53.806 14.230 0.00 0.00 +0.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 BEGIN_RES THR A 315 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and OG1 ROOT ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C ENDROOT BRANCH 1 2 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C ATOM 3 CG2 THR A 315 13.346 51.743 10.485 1.00 42.73 0.042 C BRANCH 2 4 ATOM 4 OG1 THR A 315 14.737 53.484 9.584 1.00 47.20 -0.393 OA ATOM 5 HG1 THR A 315 15.314 52.876 9.641 1.00 47.20 0.210 HD ENDBRANCH 2 4 ENDBRANCH 1 2 END_RES THR A 315 ENDMDL