Table 2.

Structural quality parameters

Structural RMSDs (fitting to mean)	Ensemble average (±SD)	Representative structure
Structural RMSDs (fitting to mean)
Backbone (Å)	0.57 (±0.11)	0.43
Heavy atoms (Å)	0.99 (±0.09)	0.92
RMSDs from experimental restraints
NOE distances (Å)	0.02897 (±0.00091)	0.02773
H-bond distances (Å)	0.0142 (±0.0029)	0.0129
Dihedral angles (°)	0.977 (±0.087)	1.012
RDCs, tight (Hz)	0.894 (±0.066)	0.881
RDCs, loose (Hz)	2.92 (±0.19)	2.63
Violation counts
NOE distances >0.5 Å	0.10 (±0.30)	0
NOE distances >0.3 Å	10.9 (±2.3)	7
NOE distances >0.1 Å	103.5 (±4.4)	104
H-bond distances >0.5 Å	0 (±0)	0
H-bond distances >0.5 Å	0 (±0)	0
H-bond distances >0.5 Å	0.6 (±0.5)	1
Dihedral angles >10°	0 (±0)	0
Dihedral angles >5°	2.00 (±0.63)	2
RMSDs from idealized geometry
Bond lengths (Å)	0.004177 (±0.000084)	0.004083
Bond angles (°)	0.567 (±0.013)	0.558
Improper angles (°)	1.726 (±0.056)	1.760
Ramachandran plot summary (PROCHECK) (%)
Most favored	84.5	71.3
Additionally allowed	13.9	24
Generously allowed	1.1	1.3
Disallowed	0.5	3.3

The first column lists average values for the ensemble (with standard deviations in parentheses), while the second column lists the corresponding values for the representative structure (closest-to-the-mean). Structural RMSDs were calculated over residues 12–126.