Table 1.

Statistical evaluation of the structure calculation

	Final 25 structures	2LD6a
Rmsd from the distance constraints (Å) and dihedral angle constraints (°)
Long-range NOE  > 4 (462)	0.02708 ± 0.0045	0.020
Medium range NOE 1 ≤  ≥ 4 (1,553)	0.05088 ± 0.0010	0.048
Intraresidue NOE (743)	0.02256 ± 0.0030	0.016
Hydrogen bond (140)	0.01084 ± 0.0019	0.008
Dihedral angle (85) [°]	0.55 ± 0.09	0.541
Rmsd form ideal geometry used in X-PLOR
Bond lengths (Å)	0.0044 ± 0.0001	0.042
Bond angle (°)	0.68 ± 0.0077	0.682
Improper angle (°)	0.57 ± 0.0084	0.551

	Backbone helices	Side-chain
Coordinate rmsd (Å) for non-hydrogen atoms in the final structures
Versus the averaged structure	0.41 ± 0.033	0.94 ± 0.48
Versus the averaged and minimized structure (2LD6)	0.48 ± 0.28	1.08 ± 0.38

Numbers in parentheses indicate the total numbers of constraints in the categories

^aThe average, minimized structure was derived from the final 25 structures. The thresholds of constraint violations reported here for NOE, dihedral angle and bond length were set at 0.5 Å, 5°, and 0.05 Å, respectively