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Re: [modeller_usage] Disulphide patch



On 7/13/11 1:15 AM, MUSTAFA BUGHIO wrote:
This is with reference to the python file
***examples/commands/patch_disulfides.py
<http://salilab.org/modeller/examples/commands/patch_disulfides.py> i am
building a model with two disulphide bridges position:
*138  CYS ->   152  CYS
  198  CYS ->   209  CYS
where as the python file contains example for one disulphide bridge, how
can i edit the file or there is any other procedure to solve this
problem. Should i use above mentioned py file or patch.py for assigning
developing disulphide bridge.

This example auto-detects disulfide bridges - it looks at the template (in the case of patch_ss_templates) or the model (patch_ss) and simply looks for all pairs of Cys SG atoms that are close, and assumes there is a disulfide there. That's not what you want if you have a specific list of disulfides to restrain. In that case you would simply use the patch() command directly. See
http://salilab.org/modeller/examples/commands/patch.py
for a standalone example or
http://salilab.org/modeller/9.9/manual/node24.html
for one in combination with automodel. For multiple patches, you just call the patch() command multiple times.

	Ben Webb, Modeller Caretaker
--
             http://www.salilab.org/modeller/
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