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jakesylvestre / cing

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Incorrect import of LYSx after refinement #339

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
LYSx (-NH2) residues will be converted to LYS with a third zeta proton in xplor 
(-NH3+). CING expects LYSx in the refined models. As a result the lysines in 
the refined models have an sp3 hybridized NZ with two protons.

NH3+ (pKa~11) is the most probable configuration under regular NMR conditions. 
We suggest to mutate all LYSx residues to LYS prior to export to xplor. This 
should prevent back-import problems.

Original issue reported on code.google.com by WGTouw on 31 Jan 2013 at 2:31

GoogleCodeExporter commented 9 years ago 
This issue was closed by revision r1206.

Original comment by WGTouw on 31 Jan 2013 at 2:33