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
><[log in to unmask]>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
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