How to assess geometry in a model?

From: Matt Warkentin
Date: 9 December 2011 04:08


Hi Folks

I'm looking for a way to score each atom (or residue) in a model based on it's geometry.  I know these scores exists because various software packages speak of outliers, even including a sigma value in some cases.

So I'm looking for a simple way to get a complete list (not just outliers).  Does anyone know of a package that can be made to output these scores?

Thanks, 

Matt

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From: Robbie Joosten

Hi Matt,

WHAT_CHECK writes out a file called check.db that contains per-residue scores for several quality metrics. It is fairly easy to parse.

Cheers,
Robbie  

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From: Nadir T. Mrabet

Along you can consider also using MolProbity online.
Best,
Nadir