info   := normal
name   := celeg
tf_type	:= 2
cut_tf := 1000.0
seed   := 35621
tolerance   := 0.03, 0.03, 0.4
cut_upl := 0.1
cut_aco := 2.0
cut_vdw := 0.2

cyanalib
#dyanalib

read seq ./celeg.seq
peakcheck peaks=c13no,n15no,c13noar prot=celeg

read prot ./celeg.prot
read peaks ./c13no.peaks assigned integrated
peaks set volume=abs(volume)
#atom shift adapt
atom shift check
#peak abs
#caliba 
caliba bb=6.0E+06 dmax=5.5 
write upl c13no_cal.upl
distance delete

read peaks ./n15no.peaks assigned integrated
peaks set volume=abs(volume)
#atom shift adapt 
atom shift check
#peak abs
#caliba 
caliba bb=1.2E+07 dmax=5.5
write upl n15no_cal.upl
distance delete

atom shift check
read peaks ./c13noar.peaks assigned integrated
peaks set volume=abs(volume)
#peak abs
#caliba 
caliba bb=4.0E+06 dmax=5.5
write upl c13no_ar_cal.upl
distance delete

read upl c13no_cal.upl
read upl n15no_cal.upl append
read upl c13no_ar_cal.upl append
distance modify
distance check
write upl celeg.upl
#read upl cycle7.upl

read aco celeg.aco

#distance select all
distance stat

#nproc=4
calc_all 100 command=anneal steps=10000
overview structures=20 range=1..85 cor full vdw
ramachandran nobackground label