procheck - Checks the stereochemical quality of a protein structure, producing a number of PostScript plots analysing its overall and residue-by-residue geometry.
PROCHECK itself is intended as a tool for highlighting regions of a
protein structure where the geometry is unusual and hence which may need
PROCHECK-NMR is an extension for ensembles of NMR structures (where all
models are in a single PDB file, delimited by MODEL and ENDMDL records).
As well as analysing the geometry of the structures in the ensemble, the
programs also produce analyses of the NMR restraint violations. The
violations are calculated by a program called AQUA, written by Ton Rullmann
of Utrecht University. AQUA requires the restraints be supplied in a
standard file format, but also has scripts for converting DISGEO, X-PLOR,
etc restraint files into this format. AQUA produces detailed listing of all
PROCHECK-COMP is for comparing the residue-by-residue geometry of a set of
closely-related structures, such as separate members of a family, or models
of the same structure saved during different stages of refinement. It
outputs a number of PostScript files showing the comparisons, including
residue-by-residue Ramachandran plots and comparison of the different
secondary structure elements in each PDB file.
To use PROCHECK-NMR, AQUA is also required.