This can be done in a few lines of script in any structural biology package that provides a Python (or other) shell. Here's how I'd do it in ChimeraX, for example: Assuming your model is the only one loaded and atom names are all standard: m = session.models.list()[0] histidines = m.residues.filter(m.residues.names == 'HIS') for his in histidines: names = his.atoms.names he2 = 'HE2' in names hd1 = 'HD1' in names if hd1 and not he2: his.name = 'HID' elif he2 and not hd1: his.name = 'HIE' elif hd1 and he2: his.name = 'HIP' else: raise RuntimeError('HIS {}:{} is missing both hydrogens!'.format( h.chain_id, h.number)) Cheers, Tristan On 2017-06-29 07:09, Briggs, David C wrote: > I believe the ProPka or Pdb2pqr webservers can do this. > > ProPka.org > > http:// [1]nbcr [1]-222.ucsd.edu/pdb2pqr_2.0.0/ [1] > > HTH, > > Dave > > -- > > Dr David C Briggs > > Hohenester Lab > > Department of Life Sciences > > Imperial College London > > UK > > http://about.me/david_briggs [2] > > ------------------------- > > FROM: CCP4 bulletin board <[log in to unmask]> on behalf of > Sampson, Jared <[log in to unmask]> > SENT: Wednesday, June 28, 2017 11:34:05 PM > TO: [log in to unmask] > SUBJECT: [ccp4bb] Correcting 3-letter codes based on protonation > states in a PDB file > > Dear all - > > I'm working with a PDB file with explicit hydrogens where many of the > histidines are in protonated form due to crystallization at low pH. > Unfortunately, although the additional protons are present in the > model for the positively charged histidines, the residues in question > are indicated in both the SEQRES and the ATOM records as 3-letter code > `HIS` regardless of protonation state (i.e. instead of `HIP` for > positively charged, and `HID` or `HIE` for the neutral tautomers). > > Are there existing tools available to determine the proper 3-letter > residue code for titratable amino acid residues based on which > hydrogens are present, and output a corrected PDB file? > > Thank you in advance for your suggestions. > > Cheers, > > Jared Sampson > Ph.D. Candidate > Columbia University > > Links: > ------ > [1] http://nbcr-222.ucsd.edu/pdb2pqr_2.0.0/ > [2] http://about.me/david_briggs