#expand=0 #swap=0 #peaks := nnoeabs.peaks,cnoeabs.peaks # names of NOESY peak lists peaks := nnoeabs.peaks,cnoeabs.peaks,aronoe.peaks prot := noec_sw # names of chemical shift lists constraints := talos.aco,ssa.cya #,hb4.cya #,gf.aco # additional (non-NOE) constraints #nproc:=2 tolerance := 0.030,0.030,0.4 # chemical shift tolerances upl_values := 2.4,6.2 calibration_constant := #8.96E+06,1.04E+07 #,1.00E+07,1.20E+07 # NOE calibration parameters structures := 100,20 # number of initial, final structures steps := 12000 # number of torsion angle dynamics steps rmsdrange := 20..66 # residue range for RMSD calculation randomseed := 434726 # random number generator seed protocol:=cyanalog subroutine KEEP # peaks select "*, * list=nnoe1.peaks,cnoe1.peaks" peaks select "*, * number=20000..37999" end noeassign peaks=$peaks prot=$prot autoaco keep=KEEP ~