[phenixbb] atom selection in phenix.pdbtools

Ed Pozharski epozh001 at umaryland.edu
Wed Sep 1 18:49:23 PDT 2010


You can just do this

grep 'A 400' structure.pdb | grep -v  REMARK | cut -c 61-66 | awk '{s+=
$1} END {print s/NR}'



On Wed, 2010-09-01 at 15:02 -0700, Michael Hothorn wrote:
> Hi,
> 
> I want to calculate the mean b-value for all atoms of a specific ligand 
> in my structure. I tried:
> 
>  phenix.pdbtools --show-adp-statistic model.pdb keep="chain A and 
> residue 400"
> 
> , but it still prints out all b-values including solvent etc.
> 
> any ideas?
> 
> thanks
> Michael
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