[Xplor-nih] How to incorporate different mutants into the same calculation?

[Charles at Schwieters.org]

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Hello Jie-rong--

> I want to use results from paramagnetic relaxation enhancement (PRE) as
> distance restraint to calculation structure ensemble of a denatured protein. 

Rather than converting the PRE measurements to distance restraints, you
might use them directly:

  Iwahara, J., Schwieters, C. D., Clore, G. M. (2004) Ensemble approach
  for NMR structure refinement against 1H paramagnetic relaxation
  enhancement data arising from a flexible paramagnetic group attached to
  a macromolecule. J. Am. Chem. Soc. 126, 5879-5896. 

> Currently, I used "addAtoms.py" to have pdb and psf files of several cystein
> mutants with MTSL, I also prepared different input tables from results of
> different mutants.
> 
> I am confused about how to incorporate these mutants into one calculation. 
> Can I have different mutants as input template and different tables
> correspond to them but during calculation these restraints can be used in
> other mutants?  
> 

Assuming that the different mutants have the same structure (away from
the mutation sites), just refine a single structure with MTSL on all CYS
residues.

best regards--
Charles
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