Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1106 | ||
| intra-residue [i = j] | 211 | ||
| sequential [| i - j | = 1] | 406 | ||
| medium range [1 < | i - j | < 5] | 105 | ||
| long range [| i - j | ≥ 5] | 384 | ||
| NOE constraints per restrained residue b | 6.9 | ||
| Hydrogen bond constraints: | |||
| Total | 44 | ||
| long range [| i - j | ≥ 5] | 40 | ||
| Dihedral-angle constraints: | 687 | ||
| Total number of restricting constraints b | 1837 | ||
| Total number of restricting constraints per restrained residue b | 11.4 | ||
| Restricting long-range constraints per restrained residue b | 2.6 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 7.5 | ||
| 0.2 - 0.5 Å | 3.65 | ||
| > 0.5 Å | 0.3 | ||
| RMS of distance violation / constraint | 0.02 Å | ||
| Maximum distance violation d | 0.71 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 5.65 | ||
| > 10 ° | 4.2 | ||
| RMS of dihedral angle violation / constraint | 1.43 ° | ||
| Maximum dihedral angle violation d | 32.70 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.968 | 0.937 | 0.953 | 0.722 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 3.7 Å | 1.4 Å | 1.5 Å |
| All heavy atoms | 4.3 Å | 1.7 Å | 1.8 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.11 | N/A | -0.12 |
| Procheck G-factor e (all dihedral angles) | 0.05 | N/A | 0.30 |
| Verify3D | 0.42 | 0.0293 | -0.64 |
| ProsaII (-ve) | 0.39 | 0.0495 | -1.08 |
| MolProbity clashscore | 6.70 | 1.5615 | 0.38 |
| General linear model RMSD prediction | 2.21 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 96.5% | ||
| Additionally allowed regions | 2.9% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.6% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.9% | ||
| Allowed regions | 1% | ||
| Disallowed regions | 0% |