WPDB Instruction

WPDB n [1]

Writes the refined coordinates to a '.PDB' file. If n is positive hydrogen atoms are omitted; if |n| is 1 all atoms are converted to isotropic and ATOM statements generated, and if |n| is 2 ANISOU statements are also generated (but the equivalent B value is still used on the ATOM statement). The atom names and residue classes and numbers should conform to PDB conventions. This provides a direct link to XPLOR and other programs which use the official (Brookhaven) dialect of the PDB format. Note however that XPLOR requires that solvent (water) atoms are each placed in a separate residue; this is not standard PDB format and is not generated by SHELXL_93.