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: cheri.m.turman@uth.tmc.edu Ph.: 713-500-6126 Fax: 713-500-0652