I'm using a similar scheme for converting mmCIF to PDB with 'gemmi convert'. 1. Long CCD codes are replaced with 3-character codes that end with a tilde (ABCDE -> AB~) 2. The HETNAM record is used to store the original CCD codes (in columns 72-79). HETNAM AB~ ABCDE
On Wed, Sep 20, 2023 at 4:53 PM Putnam, Christopher <cdput...@health.ucsd.edu> wrote: > > Would it be reasonable to reserve one of the remaining three-character CCD ID > for use in PDB files that means “this component cannot be represented using a > three character ID code”? > > > > A translation for each ambiguous residue in the PDB file to the correct code > could be provided in the REMARKs. > > > > This way you can still provide files in the legacy PDB format, even if the > file can’t be directly used for refinement. > > > > Thanks. > > > > Chris Putnam ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
