## 8DEMOS: GridSearch - Systematic local conformation analysis
##
## Local conformational data (NOE upper distance bounds and vicinal scalar
## coupling constants for phi/psi/chi1(/chi2) fragments are analyzed
## by a grid search using the FOUND algorithm in order to determine 
## torsion angle restraints and stereospecific assignments. 
##
## FOUND: Guntert et al. (1998) J. Biomol. NMR 12, 543-548.
## HABAS: Guntert et al. (1989) J. Amer. Chem. Soc. 111, 3997-4004.

read seq demo.seq
#stereo  			        # read input stereospecific assignments from stereo.cya
read upl noe-in.upl		        # read noe upper distance limits
read cco demo.cco		        # read J-coupling constants
karplus                                 # use standard Karplus curves (from karplus.cya)
#habas angles="CHI1" tfcut=0.05          # perform phi/psi/chi1 grid search (HABAS) 
habas angles="CHI1 CHI2*" tfcut=0.05   # alternative phi/psi/chi1/chi2 grid search 
#gridplot habas.ps
atom stereo list
write upl swapped.upl                   # write upper limits with swapped stereo pairs
write aco gridsearch.aco                # write upper limits with swapped stereo pairs
write cco swapped.cco                   # write couplings with swapped stereo pairs
savestereo stereofound.cya	        # write macro with stereospecific assignments