[phenixbb] atom selection in phenix.pdbtools
Pavel Afonine
pafonine at lbl.gov
Wed Sep 1 15:08:37 PDT 2010
Hi Michael,
this will be available as part of phenix.model_vs_data output in one of
the next PHENIX versions. Currently you can do it as following:
step 1:
phenix.pdbtools model.pdb keep="chain A and residue 400"
step 2:
phenix.pdbtools --show-adp-statistic model_chainA_residue400.pdb
Pavel.
On 9/1/10 3:02 PM, 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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