Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1011 | ||
| intra-residue [i = j] | 81 | ||
| sequential [| i - j | = 1] | 220 | ||
| medium range [1 < | i - j | < 5] | 239 | ||
| long range [| i - j | ≥ 5] | 471 | ||
| NOE constraints per restrained residue b | 6.0 | ||
| Hydrogen bond constraints: | |||
| Total | 92 | ||
| long range [| i - j | ≥ 5] | 34 | ||
| Dihedral-angle constraints: | 288 | ||
| Total number of restricting constraints b | 1391 | ||
| Total number of restricting constraints per restrained residue b | 8.3 | ||
| Restricting long-range constraints per restrained residue b | 3.0 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 29.8 | ||
| 0.2 - 0.5 Å | 64.2 | ||
| > 0.5 Å | 165.1 | ||
| RMS of distance violation / constraint | 0.75 Å | ||
| Maximum distance violation d | 7.72 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 18.65 | ||
| > 10 ° | 18.85 | ||
| RMS of dihedral angle violation / constraint | 6.84 ° | ||
| Maximum dihedral angle violation d | 79.00 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.679 | 0.958 | 0.795 | 0.663 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 4.8 Å | 1.6 Å | 1.6 Å |
| All heavy atoms | 5.5 Å | 2.0 Å | 1.9 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.28 | N/A | -0.79 |
| Procheck G-factor e (all dihedral angles) | 0.02 | N/A | 0.12 |
| Verify3D | 0.41 | 0.0204 | -0.80 |
| ProsaII (-ve) | 0.43 | 0.0474 | -0.91 |
| MolProbity clashscore | 3.90 | 1.1910 | 0.86 |
| General linear model RMSD prediction | 2.94 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 89.1% | ||
| Additionally allowed regions | 10.2% | ||
| Generously allowed regions | 0.7% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 96.1% | ||
| Allowed regions | 3.4% | ||
| Disallowed regions | 0.5% |