Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1790 | ||
| intra-residue [i = j] | 497 | ||
| sequential [| i - j | = 1] | 465 | ||
| medium range [1 < | i - j | < 5] | 399 | ||
| long range [| i - j | ≥ 5] | 429 | ||
| NOE constraints per restrained residue b | 12.7 | ||
| Hydrogen bond constraints: | |||
| Total | 116 | ||
| long range [| i - j | ≥ 5] | 4 | ||
| Dihedral-angle constraints: | 196 | ||
| Total number of restricting constraints b | 2102 | ||
| Total number of restricting constraints per restrained residue b | 14.9 | ||
| Restricting long-range constraints per restrained residue b | 3.1 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 16.45 | ||
| 0.2 - 0.5 Å | 30 | ||
| > 0.5 Å | 54.95 | ||
| RMS of distance violation / constraint | 0.43 Å | ||
| Maximum distance violation d | 6.30 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 6.9 | ||
| > 10 ° | 3.65 | ||
| RMS of dihedral angle violation / constraint | 2.50 ° | ||
| Maximum dihedral angle violation d | 34.50 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.959 | 0.931 | 0.945 | 0.771 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 5.3 Å | 1.0 Å | 1.0 Å |
| All heavy atoms | 5.9 Å | 1.5 Å | 1.4 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | 0.11 | N/A | 0.75 |
| Procheck G-factor e (all dihedral angles) | 0.30 | N/A | 1.77 |
| Verify3D | 0.43 | 0.0267 | -0.48 |
| ProsaII (-ve) | 0.74 | 0.0711 | 0.37 |
| MolProbity clashscore | 3.68 | 1.5459 | 0.89 |
| General linear model RMSD prediction | 1.71 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 94.8% | ||
| Additionally allowed regions | 5.2% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99% | ||
| Allowed regions | 0.9% | ||
| Disallowed regions | 0% |