info   := normal
name   := at3g51030
tf_type	:= 2
cut_tf := 1000.0
seed   := 35621
tolerance   := 0.03, 0.03, 0.4

cyanalib
#dyanalib

read seq ./at3g51030.seq
peakcheck peaks=c13no,n15no,c13noar prot=at3g51030

read prot ./at3g51030.prot
read peaks ./c13no.peaks assigned integrated
peaks set volume=abs(volume)
#atom shift adapt
atom shift check
#peak abs
#caliba 
caliba bb=1.4E+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=7.0E+06 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=2.0E+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 at3g51030.upl
#read upl cycle7.upl

read aco at3g51030.aco
ssbond 50-53

#distance select all
distance stat

nproc=4
calc_all 100 command=anneal steps=10000
overview structures=20 range=17..122 cor full vdw
ramachandran nobackground label