[gmx-users] secondary structure propensities of residues

[Justin A. Lemkul]

ZHAO Lina wrote:
> Hi,
> 
> How do get the percentage of the secondary structure propensities of 
> residues?
> 
> seems dssp none such effect?
> 

The scout.xvg file contains everything you need (in a broad sense) - number of 
residues in a given secondary structure over time.  If you need a per-residue 
breakdown, there is no Gromacs tool that does that, but the .xpm file contains 
that information, so you can write your own script and extract it.

-Justin

> Thanks for any answers.
> 
> lina
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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