There is a bug in pdbset: when you output a sequence (using "SEQU PDB"),
the residue names are shifted to the left by one position. Here is how
it looks like:
In PDB-file downloaded from the PDB:
SEQRES 5 A 171 ALA THR CYS ...
PDBSET output:
SEQRES 5 A 171 ALA THR CYS ...
I looked in the fortran code (CCP4 6.0.2) and it appears that this line:
6601 format ('SEQRES',i4,1x,a1,1x,i4,1x,13a4)
should be corrected like this
6601 format ('SEQRES',i4,1x,a1,1x,i4,2x,13a4)
I stumbled upon this when trying to insert SEQRES records into a
pdb-file for processing in hydropro. Don't know if it's important
anywhere else, but hydropro can't read the sequence if it's shifted.
--
Ed Pozharski <[EMAIL PROTECTED]>
University of Maryland - Baltimore
