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Example: Modification of the Protonation Degree of Histidines
The protonation degree of HIS can be changed by using the patch
residues HISE and HISD that are defined in file
“tophcsdx.pro", which is located
in the “toppar" directory.
The histidine patches can
be invoked by using the patch statement; e.g.,
patch HISE reference=nil=( resid 14 ) endwill change the protonation degree of His-14 to that of a singly HE2-protonated histidine.
Xplor-NIH 2024-09-13