diff options
Diffstat (limited to 'app/static/uploads/ligands/test_out.pdbqt')
| -rw-r--r-- | app/static/uploads/ligands/test_out.pdbqt | 225 |
1 files changed, 0 insertions, 225 deletions
diff --git a/app/static/uploads/ligands/test_out.pdbqt b/app/static/uploads/ligands/test_out.pdbqt deleted file mode 100644 index c347d72..0000000 --- a/app/static/uploads/ligands/test_out.pdbqt +++ /dev/null @@ -1,225 +0,0 @@ -MODEL 1 -REMARK VINA RESULT: -4.2 0.000 0.000 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -10.825 15.813 64.969 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -10.526 14.455 65.623 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -11.769 13.871 66.354 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -12.899 13.639 65.333 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -12.362 12.789 64.176 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -10.910 12.365 64.472 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -10.101 13.555 64.576 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -10.841 11.611 65.814 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -11.419 12.485 66.930 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -10.348 11.515 63.337 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -9.334 14.649 66.575 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 2 -REMARK VINA RESULT: -4.2 1.550 3.040 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -11.592 11.294 68.133 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -11.410 12.515 67.218 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -9.921 12.735 66.825 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -9.412 11.508 66.044 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -10.362 11.229 64.874 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -11.443 12.327 64.809 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -12.205 12.289 66.034 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -10.782 13.714 64.690 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -9.818 13.931 65.860 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -12.403 12.078 63.651 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -12.002 13.734 67.945 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 3 -REMARK VINA RESULT: -4.1 4.196 5.984 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -7.218 19.789 65.594 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -7.807 18.915 66.712 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -8.819 19.700 67.596 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -9.999 20.171 66.724 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -10.582 18.968 65.975 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -9.864 17.679 66.423 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -8.466 17.794 66.082 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -9.980 17.511 67.950 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -9.418 18.751 68.652 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -10.425 16.462 65.695 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -6.634 18.357 67.534 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 4 -REMARK VINA RESULT: -4.0 1.831 3.492 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -12.625 12.823 64.975 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -11.388 12.326 65.740 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -10.489 13.500 66.225 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -11.291 14.389 67.195 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -11.879 13.514 68.307 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -11.386 12.063 68.142 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -11.858 11.563 66.873 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -9.846 12.023 68.139 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -9.306 12.938 67.036 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -11.954 11.166 69.238 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -10.627 11.359 64.817 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 5 -REMARK VINA RESULT: -4.0 3.692 5.404 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -9.329 19.467 68.386 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -9.874 18.379 67.448 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -8.769 17.370 67.019 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -8.220 16.653 68.268 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -9.390 16.048 69.053 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -10.704 16.267 68.278 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -10.927 17.687 68.153 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -10.594 15.665 66.864 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -9.393 16.274 66.134 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -11.888 15.673 69.035 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -10.512 19.083 66.240 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 6 -REMARK VINA RESULT: -4.0 3.975 6.398 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -8.745 15.850 67.358 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -9.434 17.062 66.712 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -10.092 17.994 67.770 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -9.005 18.544 68.713 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -7.895 19.189 67.875 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -8.288 19.164 66.385 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -8.427 17.788 65.973 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -9.641 19.873 66.181 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -10.707 19.217 67.063 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -7.201 19.802 65.525 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -10.457 16.529 65.695 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 7 -REMARK VINA RESULT: -3.9 1.289 2.815 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -9.007 11.580 66.766 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -10.470 12.050 66.781 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -10.597 13.550 67.177 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -9.857 14.416 66.141 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -10.366 14.065 64.738 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -11.516 13.044 64.843 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -11.004 11.842 65.456 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -12.642 13.603 65.735 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -12.078 13.971 67.111 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -12.046 12.676 63.461 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -11.244 11.131 67.740 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 8 -REMARK VINA RESULT: -3.8 1.775 3.609 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -10.948 14.853 65.072 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -11.471 13.626 65.836 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -10.345 12.589 66.118 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -9.262 13.240 67.000 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -9.924 13.841 68.245 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -11.428 13.503 68.249 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -12.032 14.097 67.080 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -11.629 11.977 68.177 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -10.921 11.419 66.938 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -12.115 14.087 69.479 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -12.621 13.020 65.013 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL -MODEL 9 -REMARK VINA RESULT: -3.7 4.682 6.912 -REMARK Name = -REMARK 3 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_1 and C_2 -REMARK 2 A between atoms: C_2 and C_11 -REMARK 3 A between atoms: C_6 and C_10 -REMARK x y z vdW Elec q Type -REMARK _______ _______ _______ _____ _____ ______ ____ -ROOT -ATOM 1 C UNL 1 -10.095 17.207 66.123 0.00 0.00 +0.000 C -ATOM 2 C UNL 1 -9.479 18.443 66.798 0.00 0.00 +0.000 C -ATOM 3 C UNL 1 -8.580 18.061 68.009 0.00 0.00 +0.000 C -ATOM 4 C UNL 1 -7.410 17.186 67.519 0.00 0.00 +0.000 C -ATOM 5 C UNL 1 -6.691 17.906 66.373 0.00 0.00 +0.000 C -ATOM 6 C UNL 1 -7.311 19.302 66.166 0.00 0.00 +0.000 C -ATOM 7 O UNL 1 -8.697 19.135 65.800 0.00 0.00 +0.000 OA -ATOM 8 C UNL 1 -7.247 20.111 67.476 0.00 0.00 +0.000 C -ATOM 9 C UNL 1 -7.946 19.336 68.597 0.00 0.00 +0.000 C -ATOM 10 C UNL 1 -6.614 20.045 65.030 0.00 0.00 +0.000 C -ATOM 11 C UNL 1 -10.634 19.373 67.206 0.00 0.00 +0.000 C -ENDROOT -TORSDOF 0 -ENDMDL |