I am looking for assistance with the calculation of a symmetric homodimer (monomer = 87 amino acids), with a strict C2 symmetry (only rigid-body translations should be allowed during the calculation process, and the final two monomers should be identical in structure). My input includes TALOS angle restraints, and ssNMR distance restraints. I should stress that I have both data-sets formatted for a single monomer, and this does result in a semi-successful structure calculation, and I am now interested in extending this data for a homodimer. I am wondering if there is an example code for this case, of a homodimer with strict symmetry (I found several partial ones, but not a complete example and documentation of this calculation process), including the option to specify the symmetry axis. Also, I would like to know if there is an automatic way of converting all (or a specific subset of) dihedral angle/ssNMR distance restraints to be ambiguous between the inter-monomer and intra-monomer, from my current format - all data in monomer format. Could you please provide an example for the syntax that should be used for such angle/distance restraints, when wishing to specify that they are ambiguous between inter- and intra-monomer (in .tbl format)? Lastly, is there a way to give different probabilistic weights to the different possible assignments of a specific restraints (i.e. specify that the intra-monomer option should be considered with 70%, and the inter-monomer with 30%)?
many thanks in advance for your help, Yoav Shamir ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
