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|[All Projects] Incorrect Results
|Fixed in Version
|0000138: InterfaceAnalyzer mishandles cross-interface disulfides
|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?)
|No tags attached.
|InterfaceAnaylzerMover and its app
|Command Line Used
|InterfaceAnaylzer -s 1s78.pdb (an antibody FAB with cross-chain disulfides; use the CH1/CL subcomplex)
|Confirmed As Bug
|Fixed in SVN Version