info   := normal
name   := at1g16640
tf_type	:= 2
cut_tf := 1000.0
cut_upl:= 0.1 
seed   := 35621
tolerance   := 0.03, 0.03, 0.4

cyanalib
#dyanalib

read seq ./at1g16640.seq
peakcheck peaks=c13no,n15no,c13ar prot=at1g16640

read prot ./at1g16640.prot
#atom stereo "HD2 68"
#atom stereo list

read peaks ./c13no.peaks assigned integrated
peaks set volume=abs(volume)
#atom shift adapt
atom shift check
#caliba 
caliba bb=3.5E+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
#caliba 
caliba bb=7.0E+06 dmax=5.5
write upl n15no_cal.upl
distance delete

atom shift check
read peaks ./c13ar.peaks assigned integrated
peaks set volume=abs(volume)
#caliba 
caliba bb=1.0E+06 dmax=5.5
write upl c13ar_cal.upl
distance delete

read upl c13no_cal.upl
read upl n15no_cal.upl append
read upl c13ar_cal.upl append
distance modify
distance check
#ssbond 50-53
#write lol at1g16640.lol
write upl at1g16640.upl
#read upl cycle7.upl

read aco at1g16640.aco

#distance select all
distance stat

#nproc=4
calc_all 100 command=anneal steps=10000
overview structures=20 range=8..97 cor pdb full vdw
ramachandran file=rama.ps nobackground label