On Fri, Aug 30, 2024 at 10:33 PM Dr. Kevin M Jude <kj...@stanford.edu> wrote: > > Thanks Jon, these PDB files do have the atom type in column 78. The message > in the output that “Atoms of all types will be used” makes me think that > either my HEXCLUDE keyword is ignored or that I’m using it incorrectly.
It's an old program that has a hardcoded list of hydrogen names: https://ccp4forge.rc-harwell.ac.uk/ccp4/ccp4-progs/-/blob/977b01d64807b176a887286e39b0709114495df7/src/contact.f#L557-563 It worked in the 90s, but since then the naming of hydrogens in the PDB has changed (2HB -> HB2). ######################################################################## 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/
