Re: [ccp4bb] 3D co-ordinate conversion

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CCP4bb <-- 2008 <-- March 2008 <-- 11 March 2008

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From: Ute Krengel ute {- dot -} krengel {- at -} CHEMBIO {- dot -} CHALMERS {- dot -} SE
Date: 2008-03-11

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Subject: Re: 3D co-ordinate conversion
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2008-03-11

Hi,

does it have to be a script? pdbset from ccp4 and moleman(2) by G.
Kleywegt should be able to carry out this transformation.
I think, the rotation matrix would be
0 1 0
1 0 0
0 0 -1

and the translational vector (0 0 2/3).

So in pdbset, the command would probably be
transform fractional 0 1 0 1 0 0 0 0 -1 0 0 0.666667

Tim

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Tim Gruene
Institut fuer anorganische Chemie
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D-37077 Goettingen

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On Tue, 11 Mar 2008, Raja Dey wrote:

> Hi,
> Does anyone have ready made script to convert 3D co-ordinate from
> x,y,z to y,x,-z+2/3. I need to create a new pdb file from existing one.
> I am using ubuntu linux with tcshell ans also mac with bash shell. Thank
> you in advance for the script. RD
>
>
> ---------------------------------
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