FLYA - Fully automated structure calculation 
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This directory contains a FLYA fully automated structure calculation. 
The fully automated structure calculation is in the FLYA.cya file. 

The input data are unassigned peak lists in the format of the program 
XEASY:

  C13H1.peaks      2D [13C,1H]-HSQC
  N15H1.peaks      2D [15N,1H]-HSQC
  CBCACONH.peaks   3D CBCACONH
  C_CO_NH.peaks    3D C(CCO)NH
  HC_CO_NH.peaks   3D H(CCO)NH
  N15NOESY.peaks   3D 15N-correlated [1H,1H]-NOESY
  C13NOESY.peaks   3D 13C-correlated [1H,1H]-NOESY

The input peak list files must be named according to spectrum type 
as defined in the standard macro 'garant.cya'. All peak list files 
must contain a '#CYANAFORMAT' line to specify the meaning of each 
column.

The FLYA calculation requires the external program GARANT, which is
not part of the CYANA package. For further details, please see
http://www.bpc.uni-frankfurt.de/guentert/wiki/index.php/GARANT.
This demo calculation does not include peak picking and restrained 
energy refinement.

Reference:
Lpez-Mndez, B. & Gntert, P. Automated protein structure determination 
from NMR spectra. J. Am. Chem. Soc. 128, 13112-13122 (2006).
