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Re: [modeller_usage] Loop Modelling



Michael Paterson wrote:
I have been generating models using the dopehr_loopmodel route, having
decided it would be more efficient to only generate loop models for the
lowest energy comparative model I switched to generating structures
using the automodel class and then defining the loop regions by
visualizing the lowest energy structure and plugging the values in to
the 'Loop refinement of an existing model' example script provided with
Modeller 9v1.  The resulting loop models do not generate models of
nearly the same quality - as judged by Ramachandran plots - than the
automatically generated loop models.  Is there a convenient way to
extract the loop sequence information that loop model uses to generate
it's models.
Sure - the automatic loop modeling classes all select all residues 
around gaps in your alignment for loop refinement. See 
http://salilab.org/modeller/9v1/manual/node378.html
This may be easier to see visually - try loading up one of the *.IL* 
files produced by this procedure. This contains the initial unoptimized 
loop, which simply consists of all of the loop atoms placed on a line 
between the two loop anchors. Since this is obviously unphysical, it 
should be easy to spot in any PDB viewer.
	Ben Webb, Modeller Caretaker
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