[ccp4bb] Refmac5 and dual conformation of a dual conformation

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Postdoctoral position on calcium channels in Vancouver, Canada
From: Filip Van Petegem filip {- dot -} vanpetegem {- at -} GMAIL {- dot -} COM
Date: 2009-02-02

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Subject: Re: Refmac5 and dual conformation of a dual conformation
From: Dale Tronrud det102 {- at -} UOXRAY {- dot -} UOREGON {- dot -} EDU
Date: 2009-02-02

Subject: Refmac5 and dual conformation of a dual conformation
From: Andy Millston andymillston {- at -} YAHOO {- dot -} COM
Date: 2009-02-02

I am currently trying to refine a structure where a 5 residue stretch of a chain is in 2 conformations. Oddly enough, 1 of these 5 residues is in dual conformations in both the conformations! Is there a conventional nomenclature for defining such dual-dual conformations?

Refmac5 does not accept the intuitive way of naming such an atom.

For example: A normal dual conformer GLY would be named as AGLY and BGLY in PDB file and this is acceptable to Refmac5

When I name a "dual-dual" GLY as AAGLY and BAGLY, Refmac5 fails! Any idea, WHY??

Thank you!

Here is the error log:
----------------
Logical name: ATOMSF, Filename: /programs/ccp4-6.0.2/lib/data/atomsf.lib

***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: refmac5 XYZIN "/home/../myfile.pdb" XYZOUT "...tmp" HKLIN "....mtz" HKLOUT "....tmp" LIBOUT "..._56_lib.cif"
has failed with error message
fmt: read unexpected character
apparent state: internal I/O
last format: (I4)
lately reading sequential formatted internal IO
***************************************************************************

#CCP4I TERMINATION STATUS 0 fmt: read unexpected character apparent state: internal I/O last format: (I4) lately reading sequential formatted internal IO
----------------

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Postdoctoral position on calcium channels in Vancouver, Canada
From: Filip Van Petegem filip {- dot -} vanpetegem {- at -} GMAIL {- dot -} COM
Date: 2009-02-02

Next message:
Subject: Re: Refmac5 and dual conformation of a dual conformation
From: Dale Tronrud det102 {- at -} UOXRAY {- dot -} UOREGON {- dot -} EDU
Date: 2009-02-02