Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 2481 | ||
| intra-residue [i = j] | 559 | ||
| sequential [| i - j | = 1] | 599 | ||
| medium range [1 < | i - j | < 5] | 469 | ||
| long range [| i - j | ≥ 5] | 854 | ||
| NOE constraints per restrained residue b | 30.6 | ||
| Hydrogen bond constraints: | |||
| Total | 48 | ||
| long range [| i - j | ≥ 5] | 12 | ||
| Dihedral-angle constraints: | 84 | ||
| Total number of restricting constraints b | 2613 | ||
| Total number of restricting constraints per restrained residue b | 32.3 | ||
| Restricting long-range constraints per restrained residue b | 10.7 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 24.85 | ||
| 0.2 - 0.5 Å | 59.75 | ||
| > 0.5 Å | 132.3 | ||
| RMS of distance violation / constraint | 0.44 Å | ||
| Maximum distance violation d | 8.62 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 2.1 | ||
| > 10 ° | 0.3 | ||
| RMS of dihedral angle violation / constraint | 1.24 ° | ||
| Maximum dihedral angle violation d | 28.90 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.963 | 0.975 | 0.969 | 0.879 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 4.3 Å | 0.5 Å | 0.5 Å |
| All heavy atoms | 4.7 Å | 0.9 Å | 0.9 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.07 | N/A | 0.04 |
| Procheck G-factor e (all dihedral angles) | 0.21 | N/A | 1.24 |
| Verify3D | 0.30 | 0.0280 | -2.57 |
| ProsaII (-ve) | 0.59 | 0.0645 | -0.25 |
| MolProbity clashscore | 2.72 | 1.1036 | 1.06 |
| General linear model RMSD prediction | 0.84 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 91.8% | ||
| Additionally allowed regions | 8.1% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.1% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.1% | ||
| Allowed regions | 0.8% | ||
| Disallowed regions | 0.1% |