[phenixbb] help with Histidine flip in phenix refinement

oleg at quantumbioinc.com oleg at quantumbioinc.com
Thu Jan 19 07:49:26 PST 2017

Use the following option on the phenix.refine command line

That will prevent automatic residue flipping 

Oleg Borbulevych

-----Original Message-----
From: "Vikram Dalal" <vikram.dalal.37 at gmail.com>
Sent: Thursday, January 19, 2017 5:36am
To: phenixbb at phenix-online.org
Subject: [phenixbb] help with Histidine flip in phenix refinement

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Unsubscribe: phenixbb-leave at phenix-online.orgHi all,

 I have 4 Mn (2 Mn in each chain) in my protein structure. One Mn has 1
cordination with water, 1 cordination with His and 4 cordination with Asp.
I model build the His in coot. Even this His is in bond range with Mn. But,
when i refine this model in phenix. This His again flip other side (N
terminal which has to cordinate with Mn goes to other direction). I am
facing this problem only with His of A chain only while N of His of B chain
are towards Mn only.

Is there any option in pehnix refinment where we can exclude a specific
residue or atom in refinment??

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