cat << EOF > at3g01050.cya

info   := normal
name   := at3g01050
tf_type	:= 2
cut_tf := 1000.0
seed   := 35621
tolerance   := 0.03, 0.03, 0.4

cyanalib
#dyanalib

read seq ./at3g01050.seq
peakcheck peaks=c13no_46e,n15no_46,c13no_ar_45b prot=at3g01050_final

read prot ./at3g01050_final.prot
read peaks ./c13no_46e.peaks assigned integrated
peaks set volume=abs(volume)
#atom shift adapt
atom shift check
#peak abs
#caliba 
caliba bb=2.0E+06 dmax=5.5 
write upl c13no_cal.upl
distance delete

read peaks ./n15no_46.peaks assigned integrated
peaks set volume=abs(volume)
#atom shift adapt 
atom shift check
#peak abs
#caliba 
caliba bb=1.0E+07 dmax=5.5
write upl n15no_cal.upl
distance delete

atom shift check
read peaks ./c13no_ar_45b.peaks assigned integrated
peaks set volume=abs(volume)
#peak abs
#caliba 
caliba bb=6.0E+06 dmax=6.0
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 at3g01050.upl
#read upl cycle7.upl

read aco at3g01050_1215.aco

#distance select all
distance stat
#dcostat 01050_dco
#seqplot 01050_seq

nproc=4
calc_all 100 command=anneal steps=10000
overview structures=20 range=15..84,90..104 cor full
ramachandran nobackground label

EOF

cyana << at3g01050.cya > at3g01050.out
at3g01050
quit

grep Upper at3g01050.ovw | sort -n +10 -r > 01050.viol





