Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1137 | ||
| intra-residue [i = j] | 168 | ||
| sequential [| i - j | = 1] | 337 | ||
| medium range [1 < | i - j | < 5] | 217 | ||
| long range [| i - j | ≥ 5] | 415 | ||
| NOE constraints per restrained residue b | 13.1 | ||
| Hydrogen bond constraints: | |||
| Total | 54 | ||
| long range [| i - j | ≥ 5] | 32 | ||
| Dihedral-angle constraints: | 179 | ||
| Total number of restricting constraints b | 1370 | ||
| Total number of restricting constraints per restrained residue b | 15.7 | ||
| Restricting long-range constraints per restrained residue b | 5.1 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 10 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 3.1 | ||
| 0.2 - 0.5 Å | 1.4 | ||
| > 0.5 Å | 0.1 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 0.54 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 4.3 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.46 ° | ||
| Maximum dihedral angle violation d | 9.10 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.931 | 0.778 | 0.848 | 0.759 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.1 Å | 0.4 Å | 0.4 Å |
| All heavy atoms | 2.8 Å | 0.8 Å | 0.8 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.67 | N/A | -2.32 |
| Procheck G-factor e (all dihedral angles) | -0.66 | N/A | -3.90 |
| Verify3D | 0.31 | 0.0151 | -2.41 |
| ProsaII (-ve) | 0.35 | 0.0536 | -1.24 |
| MolProbity clashscore | 31.68 | 4.9836 | -3.91 |
| General linear model RMSD prediction | 1.90 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 87.1% | ||
| Additionally allowed regions | 10.6% | ||
| Generously allowed regions | 1.7% | ||
| Disallowed regions | 0.6% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 91.4% | ||
| Allowed regions | 7.8% | ||
| Disallowed regions | 0.8% |