Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand2_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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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand2_docked_flex.pdbqt Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,549 @@ +MODEL 1 +REMARK VINA RESULT: -7.600 0.000 0.000 +REMARK INTER + INTRA: -10.239 +REMARK INTER: -8.955 +REMARK INTRA: -1.284 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 12.578 60.281 13.517 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 16.834 57.607 13.652 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.320 59.001 13.210 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 14.660 58.855 13.539 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 15.377 57.693 13.265 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.694 56.642 12.630 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.340 56.755 12.276 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 12.683 57.945 12.576 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 12.592 55.648 11.585 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 15.391 54.319 13.082 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 15.388 55.429 12.321 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 14.594 54.076 13.979 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 15.906 55.404 11.484 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 16.496 53.337 12.809 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 18.075 54.029 14.409 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 17.777 53.875 13.023 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.598 51.712 10.433 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.615 53.704 9.553 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.138 53.432 8.955 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 2 +REMARK VINA RESULT: -7.516 1.384 2.651 +REMARK INTER + INTRA: -10.141 +REMARK INTER: -9.075 +REMARK INTRA: -1.066 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 13.037 60.038 13.137 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 13.429 55.125 12.138 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.874 58.781 13.102 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 13.339 57.577 12.665 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 14.080 56.398 12.626 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 15.417 56.456 13.051 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 15.992 57.653 13.505 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 15.196 58.795 13.522 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 17.418 57.737 13.977 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 16.829 54.757 11.951 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 16.219 55.269 13.036 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 17.032 55.360 10.905 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 16.333 54.789 13.888 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 17.249 53.317 12.051 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 15.728 52.068 13.339 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 16.163 52.424 12.029 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.324 51.748 10.489 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.746 53.463 9.588 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.272 52.972 9.154 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 3 +REMARK VINA RESULT: -6.774 2.889 5.304 +REMARK INTER + INTRA: -9.269 +REMARK INTER: -8.046 +REMARK INTRA: -1.224 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.017 53.572 13.116 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 16.257 58.441 13.326 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 14.640 55.020 12.906 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.541 56.040 13.181 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 15.225 57.385 13.004 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 13.940 57.695 12.530 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.000 56.692 12.247 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 13.378 55.367 12.447 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 11.615 57.000 11.750 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 12.984 59.848 13.265 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 13.565 59.064 12.338 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 12.953 59.616 14.467 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 13.747 59.464 11.457 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 12.295 61.080 12.747 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 12.189 63.385 13.197 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 12.115 62.066 13.732 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.529 51.716 10.449 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.652 53.646 9.560 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.143 53.372 10.184 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 4 +REMARK VINA RESULT: -6.724 3.116 5.861 +REMARK INTER + INTRA: -9.211 +REMARK INTER: -7.984 +REMARK INTRA: -1.226 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 14.582 53.941 12.916 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 11.302 57.499 11.550 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 14.245 55.405 12.750 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 13.009 55.802 12.261 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 12.667 57.142 12.089 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 13.628 58.107 12.430 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 14.891 57.744 12.922 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 15.171 56.387 13.068 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 15.941 58.759 13.283 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 12.708 60.272 13.175 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 13.328 59.498 12.265 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 12.572 59.998 14.360 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 13.595 59.921 11.418 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 12.116 61.552 12.654 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 12.445 63.865 12.928 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 12.207 62.614 13.570 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.511 51.718 10.452 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.662 53.630 9.562 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.659 54.192 8.938 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 5 +REMARK VINA RESULT: -6.332 7.573 9.922 +REMARK INTER + INTRA: -8.749 +REMARK INTER: -7.535 +REMARK INTRA: -1.214 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 13.699 44.623 20.823 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 16.715 47.263 17.785 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.946 45.858 19.988 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.134 46.024 19.290 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 15.397 47.152 18.517 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.407 48.146 18.458 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.195 48.017 19.154 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 12.996 46.866 19.911 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 12.125 49.073 19.116 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 14.361 49.460 16.370 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 14.633 49.328 17.681 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 13.632 48.720 15.722 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 15.018 50.107 18.144 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 15.051 50.596 15.666 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 14.959 52.868 15.067 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 14.464 51.845 15.928 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.497 51.719 10.455 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.668 53.619 9.564 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.900 53.767 10.358 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 6 +REMARK VINA RESULT: -6.052 2.472 5.340 +REMARK INTER + INTRA: -8.420 +REMARK INTER: -7.426 +REMARK INTRA: -0.994 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 17.928 54.538 14.481 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 13.376 54.834 12.366 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 16.836 55.375 13.858 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.656 54.795 13.413 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 14.631 55.535 12.828 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.824 56.920 12.695 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 16.005 57.542 13.128 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 16.992 56.744 13.701 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 16.239 59.021 12.984 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 12.924 58.493 12.763 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 13.802 57.724 12.094 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 13.041 58.846 13.930 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 13.737 57.714 11.112 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 11.695 58.905 12.001 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 10.966 61.129 12.229 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 11.773 60.213 11.493 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.351 51.742 10.484 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.735 53.488 9.583 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.010 53.601 8.798 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 7 +REMARK VINA RESULT: -5.678 7.860 9.796 +REMARK INTER + INTRA: -7.981 +REMARK INTER: -6.637 +REMARK INTRA: -1.344 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.192 51.229 15.241 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 12.172 48.623 18.303 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 15.011 50.133 16.266 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 13.762 49.860 16.808 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 13.560 48.863 17.758 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.679 48.119 18.169 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 15.958 48.370 17.648 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 16.092 49.384 16.703 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 17.173 47.595 18.082 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 14.769 47.222 20.465 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 14.525 47.087 19.149 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 14.874 48.288 21.058 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 14.215 46.207 18.835 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 14.959 45.944 21.234 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 17.275 45.538 21.205 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 15.993 45.142 20.722 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.591 51.713 10.435 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.619 53.698 9.554 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.217 53.309 9.997 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 8 +REMARK VINA RESULT: -5.677 7.869 9.649 +REMARK INTER + INTRA: -7.980 +REMARK INTER: -6.628 +REMARK INTRA: -1.351 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.224 51.234 15.258 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 17.260 47.627 18.110 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 15.058 50.145 16.293 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 16.147 49.405 16.733 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 16.030 48.390 17.679 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.750 48.124 18.192 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.624 48.846 17.767 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 13.809 49.846 16.816 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 12.242 48.571 18.293 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 14.805 47.210 20.483 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 14.576 47.086 19.163 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 14.911 48.270 21.085 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 14.264 46.210 18.839 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 14.976 45.924 21.245 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 17.250 45.349 21.091 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 15.921 45.061 20.664 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.581 51.713 10.437 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.624 53.690 9.555 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.256 53.241 9.877 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 9 +REMARK VINA RESULT: -5.286 9.402 11.353 +REMARK INTER + INTRA: -7.520 +REMARK INTER: -6.213 +REMARK INTRA: -1.307 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 11.856 48.979 18.744 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 13.773 45.019 21.179 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.043 48.105 19.072 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 12.915 47.013 19.920 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 13.989 46.190 20.249 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 15.239 46.498 19.689 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 15.410 47.596 18.833 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 14.297 48.381 18.546 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 16.743 47.953 18.232 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 17.284 45.954 20.959 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 16.377 45.685 20.002 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 17.128 46.749 21.877 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 16.505 44.864 19.475 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 18.597 45.231 20.842 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 19.944 46.262 19.214 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 19.682 46.092 20.604 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +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 13.553 51.714 10.443 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.639 53.667 9.558 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.256 53.219 9.205 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL