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get_near_res

Daniel Gschwend
Given a ligand PDB file and a receptor PDB file, performs either of two functions:

  1. writes a PDB file containing all atoms of all residues in the receptor which have their Calpha atoms within a specified distance of the ligand. A list file is also written which gives the closest Calpha-to-ligand distance for each residue written.

  2. writes a PDB file containing all atoms of all residues in the receptor which have any atom within a specified distance of the ligand. A list file is also written which gives the closest receptor-ligand distance for each residue written.

The list file output may be converted to an UCSF MS -i file with the condense program. This utility can also be used with the autoMS program using QCPE MS surfaces: to generate an exclude.pdb file from get_near_res output, see invertPDB.

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Curator: Daniel Gschwend, gschwend@cgl.ucsf.edu (rev. 1 September 1995)