[modeller_usage] SO4 ion coordinates not written

["Cheri M Turman" <>]

I did have both:
SET HETATM_IO = on, WATER_IO = on
However, the water coordinates were generated and also my heme hetatm
had generated coordinates.  The SO4s were the only ones that didn't
work.  This is why I am thinking it has something to do with the
settings in restyp.lib.  Any other ideas?
Cheri  


> Hi fellow modellers,
> I am trying to model my protein with SO4 included in the template pdb
> file.  My problem first started when I used # for sulfate ion in my .ali
> file but MODELLER stopped early with an error where it was trying to
> match up the SO4 with GLYP.  I thought this was probably because # is
> used for GLYP in the restyp.lib file and it is the first one defined in
> the list with a #.  Therefore, I changed # to s for SO4 (also changed
> the original s for sarcosine to #).  The model was produced but no
> coordinates were written for sulfate ions.  Does anyone know what I
> might need to do to get the coordinates written?
Cheri


SET HETATM_IO=on

This allows the 'HETATM' groups to be written to the model file.


j.


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
   Cheri M. Turman
   Graduate Student
   University of Texas-Houston Medical School
    6431 Fannin
    Houston, TX 77030 USA

    e-mail: 
    Ph.: 713-500-6126
    Fax: 713-500-0652

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