Table 1.

Restraints and restraint violations

Restraints
intraresidue	20	dihedral angle φ	16
sequential	140	dihedral angle χ1	15
medium-range ((i–j) 2–4 residue)	94	zinc coordination	20
long range ((i–j) > 4 residue)	92	hydrogen bonds	16
Average restraint violations
NOE (Å)	0.06	dihedral angle	0.6
Deviation from ideal covalent geometry
bond length (Å)	0.005	bond angle (θ)	1.46
Energy function (kcal/mol)a
NOE restraint energy	66.2	van der Waals	33.7
improper dihedral angles	22.1	restrained dihedral angles	0.04
covalent bonds	16.2	bond angles	158.6

^aNOE and dihedral force constraints were 40 Kcal/Ų and 40 Kcal/rad², respectively (1 K = 4.18 kJ).