mkdssp: handle missing B-factors
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cbaakman commented
The mkdssp 2.2.5 crashes when a pdb_redo file misses a B-factor. The Kabsch&Sander version of mkdssp does work.
$ /usr/local/bin/mkdssp /data/pdb_redo/zj/2zjp/2zjp_final.pdb /data/dssp_redo/2zjp.dssp
DSSP could not be created due to an error:
invalid formatted floating point number '******'
PDB file:
ATOM 84394 OP2 U Z 123 92.874 107.226 -3.165 1.00 42.24 O
HETATM84395 ZN ZN 4 38 93.819 72.980 102.664 1.00****** ZN
touwwouter commented
According to #52 B-factors are allowed to be missing, but this issue suggests that if B-factors are present, they should be parsable, i.e. have meaningful values.