Example: Modification of the Protonation Degree of Histidines

Next: Deleting Atoms Up: Patching the Molecular Structure Previous: Example: Incorporation of Disulfide

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 ) 
end

will change the protonation degree of His-14 to that of a singly HE2-protonated histidine.

Xplor-NIH 2025-03-21