TABLE 1.

Statistics for the best CYANA structures of WTX(P33A)

Distance and angle restraints
Total NOE contacts	535
Intraresidual	180
Inter-residual	355
Sequential (|i − j| = 1)	170
Medium range (1<|i − j|≤4)	31
Long range (|i − j|>4)	154
Hydrogen bonds restraints (20 bonds, upper/lower)	40/40
S--S bond restraints (5 bonds, upper/lower)	15/15
Lower distance restraints	6
Torsion angle restraints	97
Angle ϕ	54
Angle ψ	4
Angle χ1	39
Total restraints/residue	748/12
Statistics for calculated structures
Structures calculated/selected	400/20
CYANA target function (Å2)	1.78 ± 0.32
Violations of restraints
Distance (>0.2 Å)	3
Dihedral angles (>1°)	2
Root mean square deviation (Å)
Overall
Backbone	1.26 ± 0.36
Heavy atoms	2.42 ± 0.49
Overall except loop II (1–28, 38–65)
Backbone	0.41 ± 0.11
Heavy atoms	1.21 ± 0.15