info   := normal
name   := bc019267
tf_type	:= 2
cut_tf := 1000.0
seed   := 35621
tolerance   := 0.03, 0.03, 0.4

cyanalib
#dyanalib

read seq ./bc019267.seq
peakcheck peaks=c13no_weed,n15no_weed,c13noar_weed prot=bc019267

read prot ./bc019267.prot
#atom stereo "HD2 68"
#atom stereo list

read peaks ./c13no_weed.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_weed.peaks assigned integrated
peaks set volume=abs(volume)
#atom shift adapt 
atom shift check
#peak abs
caliba 
#caliba bb=9.0E+06 dmax=5.5
write upl n15no_cal.upl
distance delete

atom shift check
read peaks ./c13noar_weed.peaks assigned integrated
peaks set volume=abs(volume)
#peak abs
#caliba 
caliba bb=5.0E+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
#ssbond 50-53
#write lol at3g51030.lol
write upl bc019267.upl
#read upl cycle7.upl

read aco bc019267.aco

#distance select all
distance stat

nproc=4
calc_all 100 command=anneal steps=10000
overview structures=20 range=40..82 cor full vdw
ramachandran nobackground label