Is this just a consequence of old/new conventions for the SEQRES records? If so, send a feature request to ccp4, asking for an option to be added to pdbset.
Pete -----Original Message----- From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Ed Pozharski Sent: Thursday, July 10, 2008 2:31 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] pdbset bug - seqres record 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
