Is it possible to manually specify which residues should be in different protonation states?
If so, would it be possible to add a note about this to the docs, or add an example? For example, selecting that the Asp of the DFG loop of ABL1 be in the protonated state would be a great example. (ASH instead of ASP).
Is it possible to manually specify which residues should be in different protonation states?
If so, would it be possible to add a note about this to the docs, or add an example? For example, selecting that the Asp of the DFG loop of ABL1 be in the protonated state would be a great example. (ASH instead of ASP).