#expand=0 #swap=0 peaks := nnoeabs.peaks,cnoeabs.peaks,aliabs.peaks # names of NOESY peak lists #peaks := nnoe4abs.peaks,cnoe4abs.peaks #,aronoe.peaks prot := noec_sw,noec_sw,d2oc_sw #_sw # names of chemical shift lists constraints := talos2.aco,ssa.cya,hb4.cya #,gf.aco # additional (non-NOE) constraints tolerance := 0.030,0.020,0.40 # chemical shift tolerances upl_values := 2.5,6.8 calibration_constant := 7.46E+06,1.11E+07,1.88E+07 # NOE calibration parameters structures := 100,20 # number of initial, final structures steps := 10000 # number of torsion angle dynamics steps rmsdrange := 6..88 # 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 ~