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|ID||Project||Category||View Status||Date Submitted||Last Update|
|0000138||Rosetta||[All Projects] Incorrect Results||public||2012-10-19 12:07||2012-10-19 12:07|
|Assigned To||smlewis|| |
|Product Version|| |
|Fixed in Version|| |
|Summary||0000138: InterfaceAnalyzer mishandles cross-interface disulfides|
|Description||InterfaceAnalyzer fails to treat cross-interface disulfides as broken in the separated state, leading to grossly incorrect dg_separated values, poisoned by about 6000 REU worth of disulfide energies. It is unclear how it should treat interfaces linked by a cross-chain disulfide. |
A) Refuse to score such poses?
B) Perhaps score as disulfide in the complex case, and score as not-disulfide in the separated case (with repackable cysteines)?
C) Perhaps B but in both cases multiply the disulfide terms by zero post-scoring? (turning them off in the scorefunction may result in incorrect packing?)
|Tags||No tags attached.|
|Application(s) Affected||InterfaceAnaylzerMover and its app|
|Command Line Used||InterfaceAnaylzer -s 1s78.pdb (an antibody FAB with cross-chain disulfides; use the CH1/CL subcomplex)|
|Developer Options||Confirmed As Bug|
|Fixed in SVN Version|