Hi Qinhong,
If you are using the psfGen.seqToPSF() function to generate the PSF file from
the sequence, you should change the default value of the deprotonateHIS
argument to False. For example,
import psfGen
psfGen.seqToPSF('protein.seq', deprotonateHIS=False) # protein.seq is the
name of the file with your sequence
I hope this helps.
Best,
Guillermo
________________________________________
From: Val Yu [[email protected]]
Sent: Tuesday, June 07, 2016 12:48 AM
To: [email protected]
Subject: [Xplor-nih] About histidine protonation state
Hi,
It seems the default histidine in Xplor-NIH is double protonated. However, all
the histidine in my calculated structure is single protonated. Anyway, how to
change his protonated state?
--
Qinhong Yu
Ames' Lab
Department of Chemistry
UC Davis
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