Thanks Jason for your suport,
I have fixed the error.
Hirdesh
On Sat, Sep 25, 2010 at 10:26 PM, Jason Swails <jason.swails.gmail.com>wrote:
> 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
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>
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Received on Sat Sep 25 2010 - 11:00:03 PDT
