PROCHECK-NMR Operating Manual
3. Input requirements
The inputs to AQUA and PROCHECK-NMR comprise:
- the PDB file
(Bernstein et al., 1977) holding the
coordinates of the structure of interest, with each model in the ensemble
separated by the correct MODEL and ENDMDL records (see
Appendix A: Brookhaven PDB file format),
- an (optional) restraint file listing the NOEs,
Hydrogen-bonds, disulphides, generic distance and
torsion angle restraints used in solving the structure (see
Appendix B: AQUA restraint file
formats). This can be generated from restraint files in other
formats (eg DISGEO, X-PLOR, etc) using the
qconvert script (see Run qconvert).
- an (optional) model- and residue-blocks file (which is a
simple ASCII text file that you can create with any editor) listing the
model- and residue-ranges to which the analyses are to be restricted (see
Selecting model- and residue-ranges).
PROCHECK-NMR Operating Manual