Dear All,
For pdb2gmx, we have -ignh. Does -ignh will always give the correct HIS format
at pH 7?
Looking forward to getting your reply.
Cheers,
Acoot
________________________________
From: lina <[email protected]>
To: Acoot Brett <[email protected]>; Discussion list for GROMACS users
<[email protected]>
Sent: Thursday, 5 April 2012 10:55 PM
Subject: Re: [gmx-users] the different protonation state of HIS
On Thu, Apr 5, 2012 at 7:14 PM, Acoot Brett <[email protected]> wrote:
> Dear All,
>
> For the different protonation state of HIS, what are there 3-letter code for
> GROMACS? And how about -SH and -S-S- codon? Or do you have a web link for me
> to read? Do we still have any other confusing amino acids?
In pdb2gmx -his
you will get something like below
0. H on ND1 only (HSD)
1. H on NE2 only (HSE)
2. H on ND1 and NE2 (HSP)
3. Coupled to Heme (HIS1)
Then based on the pka value and the PH, you can make a choice.
>
> I am looking forward to getting a reply from you.
>
> Cheers,
>
> Acoot
>
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