Hi Junyu.
Designation of alternate side chain conformations in Refmac is fairly straightforward. An example for part of a leucine is pasted below...note the A/B label in front of the resi code and also note the occupancies are set as partials/fractionals.
..
ATOM 111 CB ALEU A 8 55.689 2.180 59.029 0.50 10.45 C
ATOM 112 CB BLEU A 8 55.776 2.092 59.138 0.50 10.90 C
ATOM 117 CG ALEU A 8 55.044 2.511 57.669 0.50 8.31 C
ATOM 118 CG BLEU A 8 55.988 2.389 57.649 0.50 13.02 C
...
Cheers
Brad
--
Brad C Bennett
Postdoctoral Research Assistant
Department of Biochemistry,
Cellular and Molecular Biology
(BCMB)
University of Tennessee-Knoxville
865-974-3045
[EMAIL PROTECTED]
Brad C Bennett
Postdoctoral Research Assistant
Department of Biochemistry,
Cellular and Molecular Biology
(BCMB)
University of Tennessee-Knoxville
865-974-3045
[EMAIL PROTECTED]
-------------- Original message from [EMAIL PROTECTED]: --------------
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>
> Dear all,
>
> I am trying to refine a protein structure in refmac where some of the
> side chains may have 2 possbile configurations. How can i define this
> in the input pdb file?
>
> Thanks a lot,
> Junyu
>
> ==================================
> Junyu Xiao, PhD candidate
> Department of Biological Chemistry
>
> 3163 Life Sciences Institute,
> University of Michigan,
> 210 Washtenaw Avenue
> Ann Arbor, MI, 48109
> Phone: 734-615-2078
> ==================================
