6CYANA: atoms glomsa - CYANA command

Parameters: selection=<string>             (default: <blank>)
            cutoff=<real>                  (default: 0.4)
            threshold=<real>               (default: 0.4)
            fr
            single

The 'atoms glomsa' command searches for stereospecific assignments of
diastereotopic atoms matched by the selection <string> by analyzing
the distances that are restrained by an upper distance limit in the
selected conformers. The command provides the functionality of the
former separate program GLOMSA ("GLObal Method for Stereospecific
Assignments"). By default, the selection made in the most recent 'atoms
select' command is used, or all diastereotopic atoms if no selection
has been made so far.  Stereospecific assignment proposals are reported
for those diastereotopic pairs for which the difference between the
upper bounds from the two diastereotopic atoms to a third atom exceeds
the <cutoff>, given in Angstrom, and the corresponding average distance
difference in the selected conformers is larger than the <threshold>,
also given in Angstrom, in at least the chosen <fraction>, given in
percent, of the selected conformers. Single distance restraints from
one but not the other of two diastereotopic partners to a third atom
can be considered by setting the option 'single'. The 'atoms glomsa'
command reports proposals for stereospecific assignments but does
not fix the stereospecific assignment as the 'atoms stereo' command.

Further reading:

- Guentert et al. J. Mol. Biol. 217, 517-530 (1991).
- Guentert et al. J. Mol. Biol. 217, 531-540 (1991).

See also: atoms stereo, stereoassign, habas
