There are tools to do this - eg REFMAC will tell you no of residues and
atoms. PDBSET baverage/ rwcontents etc all offer bits of info, but i guess
it would be useful to have a more organised report..
Eleanor
On Feb 27 2012, Jan Dohnalek wrote:
We have been doing a bit of this using a simple program under Linux -
pdbskim.
A linux binary available on request. Very simple output though, focused on
infromation on occ, Bs alternatives, etc to help make decisions during
structure refinement.
Jan
On Sat, Feb 25, 2012 at 11:59 PM, WENHE ZHONG
<wenhezhong.xmu....@gmail.com>wrote:
Dear members,
Just have a silly question past my mind: is there any program in CCP4
can be used to analyze coordinate file (.pdb format) to have a very
general/overall discription about the structure? --such as the total
number of protein residues/water/ligand, the total atoms of
protein/water/ligand, the average b-factor of protein/water/ligand, the
number of residues which have alternative side chians, and so on.
Thank you.
King regards,
Wenhe
--
Professor Eleanor Dodson
YSNL, Dept of Chemistry
University of York
Heslington YO10 5YW
tel: 00 44 1904 328259
Fax: 00 44 1904 328266
