Hello,
There are 3 histidine residues in the amber force field libraries. There is
HIE, HID, and HIP. HIE is protonated at the N-epsilon position, HID is
protonated at the N-delta position, and HIP is protonated at both (so
positively charged). HIS is automatically assumed to be HIE. Thus, if you
want to protonate at N-delta, change the residue names of the relevant
histidines in the PDB file to HID.
Hope this helps,
Jason
On Sat, Sep 25, 2010 at 2:42 AM, hirdesh kumar <hirdeshs8.gmail.com> wrote:
> Hi All,
> During preparation of my protein with tleap it automatically adds the
> hydrogen to the crystal structure. But the hydrogen is added at wrong
> nitrogen in a histamine residue. I want to change it using tleap. Suggest
> me
> something for it.
>
> Hirdesh
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Sat Sep 25 2010 - 10:00:04 PDT
