Michael,
What's going on would become clear if you turned on valence display.
Changing the name of a residue doesn't change the underlying chemical
representation. Basically, you've got to change the location of the
double bond in the histidine ring, or eliminate it in the case of charged
his.
Hi,
I'm trying to cycle through the various protonation states of a Histidine
residue (HIE,HIP,HID). I have resn and the residue number stored as
'curr_state' and 'i' respectively. My first shot at a function looked
basically like this (the real function has a a doc string and some gunk to
set u
