peaks      := c13no,n15no,c13ar,fc12no,c13nob,n15nob,c13arb,fc12nob            # names of peak lists 
prot       := znf42                  # names of proton lists
tolerance  := 0.030,0.030,0.45       # chemical shift tolerances
nproc= 4                                     # order: 1H(a), 1H(b), 13C/15N(b), 13C/15N(a)
calibration:= 3.75E7,1.7E7,2.5E7,1.0E7,3.75E7,1.7E7,2.5E7,1.0E7      # calibration constants (will be determined
                                     #   automatically, if commented out)
dref       := 4.2                    # average upper distance limit for 
                                     #   automatic calibration

finalstereo

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
./init
read upl $name.upl                             # read upper distance limits
read aco $name.aco                             # read angle constraints
seed=35671                                     # 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