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steineggerlab / foldcomp

Compressing protein structures effectively with torsion angles
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bug in bfactor field of OXT atom #30

Closed kad-ecoli closed 1 year ago

kad-ecoli commented 1 year ago

It seems foldcomp does not correctly recover the bfactor field for the last atom (OXT). For example, in AF-A0A021WW32-F1-model_v4.pdb decompress from afdb_uniprot_v4, the last line is

ATOM   4965  OXT HIS A 633      -7.060 -30.397  50.703  1.00  0.00           O

However, the bfactor of this atom should have been 43.28 according to https://alphafold.ebi.ac.uk/entry/A0A021WW32

khb7840 commented 1 year ago

This is fixed in the latest commit