Re: [phenixbb] average temperature factor

Hi Ursula, probably there exist also a trick in phenix, but another option would be moleman from Uppsala. It prints B values for chains or for the type of atom/residue. Christian Am Donnerstag 12 Juli 2012 18:24:48 schrieb Ursula Schulze-Gahmen:

Hi Pavel,

Yes, I see the baverage in the header of the pdb file. But I would like to get the baverage for the different chains in the structure. I tried using "phenix.pdbtools model.pdb model_statistics=true" on separate chains, but I don't get a value for Baverage from this.

Ursula

On Wed, Jul 11, 2012 at 11:58 AM, Pavel Afonine wrote:

...

Hi Ursula,

Is there an easy way to calculate average temperature factors in phenix

...

or another program after ADP + TLS refinement in phenix?

yes. If you PDB file is after phenix.refine run, then the average ADP is reported in PDB file header as well as in refinement log file. For a PDB file you can calculate average ADP using this command:

phenix.pdbtools model.pdb model_statistics=true

It does not matter where PDB file come from as long as ATOM or/and ANISOU records contain the correct ADPs.

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