Structure-based stereospecific assignment
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This directory contains two examples of structure-based stereospecific
assignment. 

The macro 'StereoAssign.cya' performs structure-based stereospecific  assignment
on the basis of given distance restraintsd (demo.upl, demo.lol) and structures,
either a bundle of NMR structures (demo.pdb) or a single (protonated) xray
structure (xray.pdb). The input files should provide the restraints with
arbitrary (but self-consistent) stereospecific assignments.  Details about the
relevant restraints and the stereospecific assignment results are writtenm to the
screen. The output files are the macro 'stereoassigned.cya' that contains the 
commands to fix the unambiguously determined stereospecific assignment and  can
be called, for instance, in an 'init.cya' initialization macro in a  structure
calculation, and the 'demo-swapped.upl' and 'demo-swapped.lol'  files containing
the input distance restraints after swapping of possible  reveresed
stereospecific assignments.

The macro 'StereoAssignIterative.cya' performs iterative cycles of
structure calculation followed by stereospecific assignment based on
the structure that was just calculated. 
