[phenixbb] input HA

[Tom Terwilliger]

Hi Morton,

I'm sorry to make it difficult!

Here are 2 formats that should work:

1. PDB format (I'm not sure why the one from cns 
failed...can you send me a line or two from that so I can make it work?):

HETATM    1  SE  SE      3      73.920   0.324   3.857  0.92 54.60          Se
HETATM    2  SE  SE      4      39.591   8.262   2.158  0.55 60.00          Se


2. Plain fractional xyz, with or without the word "xyz".

For example see: $PHENIX/examples/gene-5-mad/sites.xyz :

xyz      0.0271    0.8074    0.0657
xyz      0.0239    0.0116   -0.0965

Please let me know if this doesn't do it!
-Tom T


At 03:52 AM 2/13/2007, Morten Grøftehauge wrote:
>Ok, I give up.
>
>What is the correct format for a heavy atom file 
>for AutoSOL? I've tried both the outputs from 
>FFT, CNS pdbs and sdbs and I've tried just 
>putting them on a line like you do for SHARP:
>ATOM Br - 0.0120  0.5731  0.2740
>but none of them are accepted by Phenix.
>Any help please?
>
>--
>Morten K Grøftehauge
>PhD student
>Department of Molecular Biology
>Gustav Wieds Vej 10 C
>8000 Aarhus C - Denmark
>Phone: +45 89 42 50 10
>Fax: +45 86 12 31 78
><http://www.bioxray.dk>www.bioxray.dk
>
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Thomas C. Terwilliger
Mail Stop M888
Los Alamos National Laboratory
Los Alamos, NM 87545

Tel:  505-667-0072                 email: terwilliger at LANL.gov
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