#expand=0 #swap=0 peaks := nnoeabs.peaks,cnoeabs.peaks # names of NOESY peak lists #peaks := nnoe4abs.peaks,cnoe4abs.peaks #,aronoe.peaks prot := noec1_sw # names of chemical shift lists constraints := talos14.aco,ssa.cya,hb.cya #,gf.aco # additional (non-NOE) constraints #nproc:=4 tolerance := 0.040,0.040,0.5 # chemical shift tolerances upl_values := 2.4,6.0 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 := 10000 # number of torsion angle dynamics steps rmsdrange := 8..80 # 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 ~