AMBER Archive (2004)

Subject: Re: AMBER: HIS protonation

From: scopio (scopio_at_163.com)
Date: Mon May 10 2004 - 06:00:19 CDT

Dear Pieraccini:

leap will add atoms acorrding to its templeate. If the residue name is
HIE then hydrogen will be added to epsilon postion. If the residue name
is HID, then hydrogen will be added to delta postion. Please follow the
Protein/water/counter ion tutorial at
http://amber.scripps.edu/tutorial/plastocyanin/pcy-tutorial-sh-1.html#sh-1.2

Good luck!

Best!

Liu

Stefano.Pieraccini_at_unimi.it wrote:

>I wonder how leap adds hydrogen to histidine
>residues, in particular referring to the problem
>of epsilon and delta form of histidine
>
>Thank you in advance
>
> Stefano Pieraccini
>
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