Table 1. Structure Calculation Statisticsa.
| ⟨SA⟩ | (SA)r | |
|---|---|---|
| rmsd for distance restraints (experimental) (Å) | ||
| all (1120) | 0.083 ± 0.001 | 0.082 |
| inter-residue sequential (|i – j| = 1) (269) | 0.082 ± 0.003 | 0.086 |
| inter-residue short-range (1 < |i – j| < 5) (221) | 0.078 ± 0.005 | 0.073 |
| inter-residue long-range (|i – j| ≥ 5) (80) | 0.108 ± 0.008 | 0.098 |
| intraresidue (500) | 0.084 ± 0.002 | 0.085 |
| H-bonds (50) | 0.038 ± 0.008 | 0.029 |
| rmsd for dihedral angle restraints (deg) (116) | 0.027 ± 0.044 | 0.00 |
| rmsd for Cα and Cβ shifts restraints (ppm) (127) | 0.873 ± 0.036 | 0.907 |
| rmsd for 3JNHα restraints (Hz) (38) | 0.536 ± 0.038 | 0.540 |
| rmsd (covalent geometry) | ||
| bonds (Å) | 0.007 ± 0.000 | 0.007 |
| angles (deg) | 0.649 ± 0.015 | 0.647 |
| impropers (deg) | 0.794 ± 0.037 | 0.778 |
| energy (kcal/mol) | ||
| total | –2620.08 ± 70.18 | –2834.43 |
| bond | 37.44 ± 2.35 | 36.16 |
| angle | 94.07 ± 4.69 | 95.65 |
| dihedral | 0.02 ± 0.04 | 0.00 |
| impropers | 33.44 ± 2.77 | 31.56 |
| van der Waals | –262.40 ± 10.76 | –273.46 |
| NOE | 230.11 ± 7.09 | 226.01 |
| 3JNHα | 10.99 ± 1.60 | 11.08 |
| Cα and Cβ shifts | 49.16 ± 4.30 | 52.92 |
a
⟨SA⟩ represents the final 20 water-refined simulated annealing structures. (SA)r represents the water-refined average structure of all 20 water-refined structures.