This directory contains the ligand, receptor and complex coordinates for L99A/M102Q T4Lys. The receptor coordinates extracted from 1LGU entry in the Brookhaven Protein DataBase.

Files:

lig.1.gaff.mol2         Mol2 file for the Ligand in GAFF atom type.
lig.1.amber.pdb		PDB file for Ligand in with Hydrogens in GAFF Atom Type.
lig.1.frcmod		Modified forcefield parameter file for the Ligand.
lig.1.prmtop		Parameter file for the Ligand.
1lgu.lig.1.amber.pdb	PDB file for Receptor.Ligand complex in AMBER and GAFF Atom Type.
1lgu.lig.1.prmtop	AMBER parameter file for the complex.
1lgu.amber.pdb		PDB file for Receptor in AMBER Atom Type.
1lgu.prmtop 		Parameter file for the Receptor.

Test for amber score with three different movable region. The corresponding input files are:
move_everything.dockin 
move_ligand.dockin
move_by_atom_expression.dockin

