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Diffstat (limited to 'app/static/uploads/ligands/test.pdbqt')
| -rw-r--r-- | app/static/uploads/ligands/test.pdbqt | 22 |
1 files changed, 22 insertions, 0 deletions
diff --git a/app/static/uploads/ligands/test.pdbqt b/app/static/uploads/ligands/test.pdbqt new file mode 100644 index 0000000..8987512 --- /dev/null +++ b/app/static/uploads/ligands/test.pdbqt @@ -0,0 +1,22 @@ +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 1.072 -0.034 0.065 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 2.605 0.066 0.105 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 3.091 1.238 1.006 0.00 0.00 +0.000 C +ATOM 4 C UNL 1 2.618 0.999 2.453 0.00 0.00 +0.000 C +ATOM 5 C UNL 1 3.062 -0.398 2.901 0.00 0.00 +0.000 C +ATOM 6 C UNL 1 3.919 -1.050 1.798 0.00 0.00 +0.000 C +ATOM 7 O UNL 1 3.107 -1.189 0.613 0.00 0.00 +0.000 OA +ATOM 8 C UNL 1 5.123 -0.150 1.460 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 4.631 1.242 1.053 0.00 0.00 +0.000 C +ATOM 10 C UNL 1 4.378 -2.443 2.217 0.00 0.00 +0.000 C +ATOM 11 C UNL 1 3.100 0.208 -1.344 0.00 0.00 +0.000 C +ENDROOT +TORSDOF 0 |