PDBOUT

To be used only with proteins, PDBOUT will cause the geometry to be printed in PDB format. Although the format printed is designed to match that used in the Brookhaven Protein Data Bank, the agreement is not exact.

By default, the residue sequence will be worked out from the structure.  If the data set is in PDB format, and the original PDB naming system should be used, add NORES; that will prevent the built-in naming system from being used.

If the data set includes comments (lines that start with an asterisk (*), see example), these will be printed in the PDB format.  This is very useful in preserving the integrity of the PDB file.

If residues are missing, or if multiple proteins are present, keyword START_RES(text) should be used to indicate this. By default, each chain, or section of chain, will be given a different letter, starting with "A".  This can cause problems, particularly if a chain has a gap in it: by default, MOPAC would give the two chain sections different letters.  Chain letters can be explicitly assigned by using CHAIN(text). 

If hydrogen atoms have been added, these can be put in their correct place in the PDB file by using RESEQ.

If either  0SCF or RESEQ. is present, the PDB file written will not contain any non-PDB text, i.e. it will only contain PDB data.