NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	stage	position	program	type
	494090	2l4r	cing	1-original	2	DYANA/DIANA	unknown

# Simulated annealing and violation analysis

read seq herg.seq

read upl herg_finaltest.upl
read aco herg.aco #append

#The hbond command adds hydrogen bond between the HN of residue 1 to the O of residue2
hbond atom1=H residue1=98 atom2=O residue2=106
hbond atom1=O residue1=98 atom2=H residue2=106
hbond atom1=H residue1=96 atom2=O residue2=108
hbond atom1=O residue1=96 atom2=H residue2=108
hbond atom1=H residue1=94 atom2=O residue2=110
hbond atom1=O residue1=94 atom2=H residue2=110
hbond atom1=H residue1=92 atom2=O residue2=112
hbond atom1=O residue1=92 atom2=H residue2=112
hbond atom1=H residue1=133 atom2=O residue2=107
hbond atom1=O residue1=133 atom2=H residue2=107
hbond atom1=H residue1=132 atom2=O residue2=107
hbond atom1=H residue1=130 atom2=O residue2=109
hbond atom1=O residue1=130 atom2=H residue2=109
hbond atom1=H residue1=128 atom2=O residue2=111
hbond atom1=O residue1=128 atom2=H residue2=111
hbond atom1=H residue1=126 atom2=O residue2=113
hbond atom1=O residue1=126 atom2=H residue2=113
#hbond atom1=H residue1=124 atom2=O residue2=115
hbond atom1=O residue1=124 atom2=H residue2=115
hbond atom1=H residue1=32 atom2=O residue2=125
hbond atom1=O residue1=32 atom2=H residue2=125
hbond atom1=H residue1=30 atom2=O residue2=127
hbond atom1=O residue1=30 atom2=H residue2=127
hbond atom1=H residue1=43 atom2=O residue2=31
hbond atom1=O residue1=43 atom2=H residue2=31
hbond atom1=H residue1=42 atom2=O residue2=31
hbond atom1=H residue1=80 atom2=O residue2=76
hbond atom1=H residue1=81 atom2=O residue2=77
hbond atom1=H residue1=82 atom2=O residue2=78
hbond atom1=H residue1=83 atom2=O residue2=79
hbond atom1=H residue1=84 atom2=O residue2=80
hbond atom1=H residue1=85 atom2=O residue2=81
hbond atom1=H residue1=86 atom2=O residue2=82
hbond atom1=H residue1=87 atom2=O residue2=83
hbond atom1=H residue1=50 atom2=O residue2=46
hbond atom1=H residue1=51 atom2=O residue2=47
hbond atom1=H residue1=52 atom2=O residue2=48
hbond atom1=H residue1=70 atom2=O residue2=67
hbond atom1=H residue1=58 atom2=O residue2=55
seed=5896
calc_all 200 

cut_upl=0.20
#overview 170 structures=10 cor

overview herg structures=20 pdb

#dcostat dco
seqplot herg.ps

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