Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 3081 | ||
| intra-residue [i = j] | 557 | ||
| sequential [| i - j | = 1] | 703 | ||
| medium range [1 < | i - j | < 5] | 1017 | ||
| long range [| i - j | ≥ 5] | 804 | ||
| NOE constraints per restrained residue b | 32.4 | ||
| Hydrogen bond constraints: | |||
| Total | 80 | ||
| long range [| i - j | ≥ 5] | 0 | ||
| Dihedral-angle constraints: | 143 | ||
| Total number of restricting constraints b | 3304 | ||
| Total number of restricting constraints per restrained residue b | 34.8 | ||
| Restricting long-range constraints per restrained residue b | 8.5 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 27.55 | ||
| 0.2 - 0.5 Å | 67.05 | ||
| > 0.5 Å | 178.8 | ||
| RMS of distance violation / constraint | 0.43 Å | ||
| Maximum distance violation d | 5.00 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 9.5 | ||
| > 10 ° | 2.9 | ||
| RMS of dihedral angle violation / constraint | 3.90 ° | ||
| Maximum dihedral angle violation d | 125.60 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.921 | 0.975 | 0.948 | 0.821 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 1.8 Å | 0.6 Å | 0.6 Å |
| All heavy atoms | 2.3 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) | 0.46 | N/A | 2.12 |
| Procheck G-factor e (all dihedral angles) | 0.50 | N/A | 2.96 |
| Verify3D | 0.38 | 0.0139 | -1.28 |
| ProsaII (-ve) | 0.93 | 0.0375 | 1.16 |
| MolProbity clashscore | 0.78 | 0.6480 | 1.39 |
| General linear model RMSD prediction | 0.60 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 92.6% | ||
| Additionally allowed regions | 7.3% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99% | ||
| Allowed regions | 1% | ||
| Disallowed regions | 0% |