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