peaks := c13no,n15no,c13ar # names of peak lists prot := at5g39720 # names of proton lists tolerance := 0.040,0.030,0.45 # chemical shift tolerances nproc= 4 # order: 1H(a), 1H(b), 13C/15N(b), 13C/15N(a) calibration:= 1.0E7,8.0E6,4.7E6 # calibration constants (will be determined # automatically, if commented out) dref := 4.2 # average upper distance limit for # automatic calibration if (master) then # ---- check consistency of peak and chemical shift lists---- peakcheck peaks=$peaks prot=$prot # ---- calibration ---- #calibration prot=$prot peaks=$peaks dref=$dref calibration prot=$prot peaks=$peaks constant=$calibration dref=$dref peaks calibrate "**" simple write upl $name-in.upl distance modify write upl $name.upl end if synchronize # ---- structure calculation ---- read seq $name.seq # re-read sequence to initialize read upl $name.upl # read upper distance limits read aco $name.aco # read angle constraints seed=5671 # random number generator seed calc_all structures=100 command=anneal steps=10000 # calculate 100 conformers overview $name.ovw structures=20 pdb # write overview file and coordinates ramaplot $name.rama nobackground label