29 May
2018
29 May
'18
3:09 p.m.
Dear modeller supporters,
I want to generate a single site mutation in a dimer and for this, I have successfully run mutate_model.py. However, in the new model, I would like to impose a fixed distance between a nitrogen from the mutated residue and an oxygen from a second residue that belongs to the other subunit. In detail:
I want to mutate residue 38 from molA to Arg, and impose that the NE from new Arg38 is at a 2.68 Angstroms distance of molB Glu27 OE1.
To impose this I understand I should write:
rsr.add(forms.gaussian(group=physical.xy_distance,
feature=features.distance(at['OE1:27:B'],
at['NE:38:A']),
mean=2.68, stdev=0.1))
But I don't know where to add this in mutate_model.py
Could you please help me with this?
With best regards,
Maria
--
Maria Solà
Dep. Structural Biology IBMB-CSIC
Barcelona Science Park (Helix Building)
Baldiri Reixac 15
08028 BARCELONA
Spain
Tel: (+34) 93 403 4950
Fax: (+34) 93 403 4979
e-mail: maria.sola@ibmb.csic.es