From: Aaron Oakley (oakley_at_rsc.anu.edu.au)
Date: Wed Apr 13 2005 - 19:10:18 CDT
I would not recommend setting all HIS to HSE.
A better judgment can be made by simply examining
the local hydrogen bonding environment. That's
what we do when determining His, Asn and Gln
side-chain conformation when building crystal structures.
a++
On 14/04/2005, at 12:21 AM, Baoqiang Cao wrote:
> Hi there,
>
> Usually we set HIS as HSE for simplicity, I am just wondering, isn't
> it more correct if we set it according to its position, I mean,
> cytoplasmic, inter membrance, periplasmic? If so, could anybody point
> out some references related to settings? If not, any comments, please!
> Anyway, any comments will be welcomed.
> Thanks.
>
> Best,
> Baoqiang Cao
>
>
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