Table 2.
Structural quality
| Data set | Statistics | |
|---|---|---|
| Residual violations | ||
| No. of violations | ||
| Upper limits | 0 ± 1 (0; 3) | |
| Lower limits | 0 ± 0 (0; 1) | |
| van der Waals | 1 ± 1 (0; 2) | |
| Torisons | 0 ± 0 (0; 0) | |
| Couplings | 0 ± 0 (0; 0) | |
| Maximum violation | ||
| Upper limits | 0.18 ± 0.04 (0.11; 0.25) | |
| Lower limits | 0.13 ± 0.02 (0.11; 0.22) | |
| van der Waals | 0.23 ± 0.07 (0.14; 0.38) | |
| Torisons | 0.09 ± 0.03 (0.06; 0.19) | |
| Couplings | 0.22 ± 0.18 (0.06; 0.72) | |
| DYANA target function, Å2 | 1.34 ± 0.18 (1.00; 1.81) | |
| Ramachandran statistics‡ | ||
| 30-conformer ensemble | ||
| Residues in most favored regions | 85.9 | |
| Residues in additional favored regions | 11.6 | |
| Residues in generously allowed regions | 2.5 | |
| Residues in disallowed regions | 0.0 | |
| Regularized mean structure | ||
| Residues in most favored regions | 86.3 | |
| Residues in additional favored regions | 10.8 | |
| Residues in generously allowed regions | 2.9 | |
| Residues in disallowed regions | 0.0 |
*
Average values, standard deviation, and maximum and minimum values (in parentheses) for the 30-conformer ensemble. Upper limits, lower limits, and van der Waals are given in Å, torsion violations are given in radians, and coupling constant violations are given in Hz.
†
Number of distance constraint violations larger than 0.2 Å (upper limits, lower limits, and van der Waals), torisonal violations larger than 5 degrees, and coupling constant violations larger than 0.25 Hz.
‡ The 102 non-Gly, non-Pro residues in segment 7–118 of the 30 conformers and those of the regularized mean structure are considered separately. Values are given in percentages.