Hi Yuri,
a possible option:
phenix.model_vs_data model.pdb data.mtz will do it. Look for lines like this
in the output:
ADP (min,max,mean):
all (136 atoms): 4.4 97.6 25.3
side chains (48 atoms): 4.9 96.8 21.0
main chains (64 atoms): 4.4 97.6 28.3
macromolecule (112 atoms): 4.4 97.6 25.2
ligands (1 atoms): 6.6 6.6 6.6
solvent (23 atoms): 8.8 44.1 26.8
mean bonded (Bi-Bj) : 27.91
number_of_anisotropic : 0
number_of_non_positive_definite : 0
Pavel
On Tue, Aug 30, 2011 at 5:32 PM, Yuri Pompeu <yuri.pom...@ufl.edu> wrote:
> Quick newbie question,
> After i get my output file from baverage containing the average b-factor
> and rms by residues,
> How can I calculate and display the average (and or mean) B-factors?
> Is there a way of calculating it by protein, ligands and solvent
> separately?
> thank you
>
