Hello Mark-- > > we would like to calculate a structure of a protein where a Cu atom > is bound to histidine residues. Can you tell us how to set-up the > histidine patches for Cu? I have done this before for Zn in CNS.
In Xplor-NIH's toppar subdirectory there is dihiscu.top/par which contains a patch (and parameters) for ligating two histidines to Cu(II) via the NE2 atom. This might be modified if there are a different number of ligated histidines. Please let us know if you need assistance with this. best regards-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
