MantisBT - Rosetta
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0000138Rosetta[All Projects] Incorrect Resultspublic2012-10-19 12:072012-10-19 12:07
smlewis 
smlewis 
lowminoralways
assignedopen 
 
 
InterfaceAnaylzerMover and its app
InterfaceAnaylzer -s 1s78.pdb (an antibody FAB with cross-chain disulfides; use the CH1/CL subcomplex)
Confirmed As Bug
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?)
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Issue History
2012-10-19 12:07smlewisNew Issue
2012-10-19 12:07smlewisStatusnew => assigned
2012-10-19 12:07smlewisAssigned To => smlewis

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