[Xplor-nih] Histidine

[Mueller, Geoffrey (NIH/NIEHS)]

Quick question:

I have a buried histidine which has NOEs to HD1.    I was trying to hack the
refine.py script to add the following (below). This seems to be the correct
top file but I can't find a param file with HISU (using just grep).  Could
someone please point me toward it?

Thanks,
Geoff


# protontate HIS 53
protocol.initTopology("toph19.his")
#protocol.initParams("???????")
xplor.command(r"""

patch HISU 
   reference=nil=( resid 53 )
end
""")

-- 
Geoffrey A. Mueller, Ph.D.
Staff Scientist, NIEHS