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Re: [modeller_usage] Nontrivial restraints



On 12/19/19 3:49 PM, Eugene Radchenko wrote:
I am trying to force a helical segment (that was built from the non-aligned part of the sequence) to be roughly between two other helical segments rather than sticking outside as automodel/loopmodel puts it by default. I have tried to create an angle restraint between the segment centroids but it seems to be ignored (apart from reporting its violation in the log).
If it's in the log, it's in the scoring function, so it's not being 
ignored. And your code looks fine to me. But you probably still have 
conflicting restraints, derived from the alignment. The usual way to 
resolve that is to tweak the alignment some more (one option would be to 
use multiple templates, one for each domain, to allow them to move 
relative to each other). You already said your helix is in a non-aligned 
region, but likely it's being affected by other aligned parts of the 
sequence.
	Ben Webb, Modeller Caretaker
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