Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 2386 | ||
| intra-residue [i = j] | 572 | ||
| sequential [| i - j | = 1] | 588 | ||
| medium range [1 < | i - j | < 5] | 594 | ||
| long range [| i - j | ≥ 5] | 632 | ||
| NOE constraints per restrained residue b | 23.6 | ||
| Hydrogen bond constraints: | |||
| Total | 228 | ||
| long range [| i - j | ≥ 5] | 32 | ||
| Dihedral-angle constraints: | 336 | ||
| Total number of restricting constraints b | 2950 | ||
| Total number of restricting constraints per restrained residue b | 29.2 | ||
| Restricting long-range constraints per restrained residue b | 6.6 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 2.65 | ||
| 0.2 - 0.5 Å | 0.35 | ||
| > 0.5 Å | 0 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 0.30 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 2.2 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.13 ° | ||
| Maximum dihedral angle violation d | 3.20 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.949 | 0.855 | 0.899 | 0.785 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.3 Å | 0.8 Å | 0.8 Å |
| All heavy atoms | 2.9 Å | 1.2 Å | 1.2 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | 0.30 | N/A | 1.49 |
| Procheck G-factor e (all dihedral angles) | 0.19 | N/A | 1.12 |
| Verify3D | 0.37 | 0.0135 | -1.44 |
| ProsaII (-ve) | 0.86 | 0.0336 | 0.87 |
| MolProbity clashscore | 17.67 | 2.3435 | -1.51 |
| General linear model RMSD prediction | 2.16 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 98.5% | ||
| Additionally allowed regions | 1.5% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.3% | ||
| Allowed regions | 0.7% | ||
| Disallowed regions | 0% |