peaks       := n15no,c13no,c13noar        # names of NOESY peak lists
prot        := bc019267_dimer              # names of chemical shift lists
constraints := bc019267_dimer.aco          # additional (non-NOE) constraints
tolerance   := 0.030,0.030,0.3 0        # chemical shift tolerances
calibration :=                          # NOE calibration parameters
structures  := 100,20                   # number of initial, final structures
steps       := 10000                    # number of torsion angle dynamics steps
rmsdrange   := 50..78                  # residue range for RMSD calculation
randomseed  := 434726                   # random number generator seed

noeassign peaks=$peaks prot=$prot 





#peaks      := n15no,c13no,c13ar      # names of peak lists 
#prot       := znf42_dimer            # names of proton lists
#tolerance  := 0.03, 0.03, 0.3        # chemical shift tolerances (ppm);
                                     # order: 1H(a), 1H(b), 13C/15N(a), 13C/15N(b)
#cal       := 3.0E7, 7.0E8, 3.0E8    # calibration constants (will be determined
                                     # automatically by CANDID, if commented out)


#subroutine ANNEAL                                # subroutine for structure calculation
#  var n
 
#   ./init                                     # read init.cya file
#   read upl cycle$cycle.upl                       # NOE upper distance limits from CANDID
#  read upl hbonds.upl append                    # additional upper distance limits
#  read lol hbonds.lol append                    # additional lower distance limits
#  read aco znf42_dimer.aco                              # angle constraints
#  ssbond 179-214                                 # disulfide bond
#  seed=42587                                      # random number generator seed
#  n=100                                          # number of start conformers
#  nproc=4
#  if (def('nproc')) n=nint(real(n)/nproc)*nproc  # adapt to a multiple of number of CPUs
#  calc_all structures=n steps=10000              # structure calculation
#  overview cycle$cycle structures=20 cor         # write overview file and coordinates
#end


#noeassign peaks=$peaks prot=$prot calculation=ANNEAL