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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
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PDB2PQR generates misaligned residue names for GLU (and possibly others) #332

Open sobolevnrm opened 1 year ago

sobolevnrm commented 1 year ago 
  It appears that lines like this are causing the problem:
ATOM    855  OE1GLUP    54      12.441   4.942 -21.757 -0.5500 1.7000
ATOM    856  OE2GLUP    54      13.699   6.052 -23.197 -0.6100 1.7700

The protonated glutamate residue name is misaligned. I've realigned them in the attached file and it seems to work fine. Could you please provide the input PDB that generated this problem?

Thank you.

apbs-inputs.zip

Originally posted by @sobolevnrm in https://github.com/Electrostatics/apbs/discussions/265#discussioncomment-4498275