#expand=0 #swap=0 peaks := nnoeabs.peaks,cnoeabs.peaks # names of NOESY peak lists #peaks := nnoe4abs.peaks,cnoe4abs.peaks #,aronoe.peaks prot := noec_sw # names of chemical shift lists constraints := talos.aco,ssa.cya #,hb.cya #,gf.aco # additional (non-NOE) constraints #nproc:=4 tolerance := 0.040,0.030,0.4 # chemical shift tolerances #upl_values := 2.4,6.4 calibration_constant := 2.40E+07,3.10E+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 := 2..98 # 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 ~