Dear all,
I received a few replies to my request, all but Pavel's privately.
Those included suggestions of using moleman2, pymol, baverage (from ccp4).
Several required manual intervention like visual selection of the
responding atoms, which made them less appealing to me.
I used Robbie Joosten'
Hi Tim,
a non-ccp4 solution (since you haven't gotten any suggestion yet)..
1) Get atom selection of atoms involved into ion coordination:
phenix.metal_coordination model.pdb
2) Using atom selection from above extract portion of PDB that contains
atoms in question:
phenix.pdb_atom_selection mode
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Dear all,
could anyone suggest a way to get the average B-factor from a PDB-file
of those atoms a specific ion binds to (e.g. as judged by header LINK
records or a distance interval)?
I would like to get this number for all K-ions from a set of
PDB-f
