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|2024-02-24 04:45 CST
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|[All Projects] Incorrect Results
|Fixed in Version
|0000162: Incorrect TER card handling in input/output
|If you have a PDB with a single PDB chain ID, but with TER records between the residues, Rosetta will split the chain and make the residues on either side of the TER into terminus variants.
However, upon output those TER cards are lost, so the next time Rosetta inputs the file it will treat them as a single chain.
|Steps To Reproduce
|Take a protein structure. Add TER records between residue with the same PDB chain ID (with or without removing intervening residues). Then pass the result through Rosetta twice. e.g.
score_jd2 -s input.pdb -out:pdb
score_jd2 -s input_0001.pdb -out:pdb
Compare the input_0001.pdb and input_0001_0001.pdb files - particularly note the differences in the patch information in the scoring block on the residues next to the original TER records and the OXT and 1H, 2H, and 3H atoms in the coordinates section.
|No tags attached.
|Any which read PDBs
|Command Line Used
|score_jd2 -s input.pdb
|Confirmed As Bug
|Fixed in SVN Version
rmoretti (Attentive Developer)
|BTW, hat tip to robren in the forums (http://www.rosettacommons.org/content/no-scoresc-generated-after-running-flexpepdock#comment-5628 [^]) for getting me thinking about this.
|Note Added: 0000133
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