[buster-discuss] Réexp : refining occupancies of alternate conformations

[Miguel Ortiz Lombardia]

Début du message réexpédié :

>
> In the meantime, it would be useful if at least BUSTER can output a  
> list of residues with alternative conformations.

I found at least a way of getting this info: running gelly_refine with:

NOTE BUSTER_SET AlterConf = { *|*:*.* }
NOTE BUSTER_SET AlterConf LIST

But having a way of automatically create a set for each of the  
residues listed so the altertative occupancies can be restrained to  
sum 1.0 would be great.

Best,

Miguel Ortiz Lombardía
--
Architecture et Fonction des Macromolécules Biologiques (UMR6098)
CNRS, Universités d'Aix-Marseille I & II
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e-mail: miguel.ortiz-lombardia at afmb.univ-mrs.fr
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