LINK records, sugars, and a question in two parts
Hi everyone, I was wondering if phenix.refine does or does not write out LINK records in the output pdb. Also, are carbohydrate groups written out as ATOM or HETATMs? The reason I am asking is that I was trying to use a sugar group geometry/naming validation tool called pdbcare (at glycosciences.de), and the program is failing to read out the sugar groups from the pdb. One reason I can see is that the sugars are written out with ATOM cards, while the program possibly expects HETATM, and the other is that this program might be looking for LINK cards (These pdb files were written put by phenix 1.3rc6, so maybe if I rerefined them with 1.4.3, I might get a different result). By the way, I can get these files to be read properly by pdb2linucs at the same webpage (after telling it to use both ATOM and HETATM, and telling it to calculate linkages itself). If there is anyone out there who has used the pdbcare successfully on phenix.refine pdb files, please let me know. It would also be great to add carbohydrate validation tools to the army of great modules in phenix (such as phenix.xtriage and phenix.ramalyze). Engin
Hi Engin,
I was wondering if phenix.refine does or does not write out LINK records in the output pdb.
phenix.refine does not output LINK records.
Also, are carbohydrate groups written out as ATOM or HETATMs?
I think whatever you have in input PDB file will be preserved in output file (waters may be exception). I hope someone else could answer your other questions. Pavel.
participants (2)
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Engin Ozkan
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Pavel Afonine