Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 793 | ||
| intra-residue [i = j] | 157 | ||
| sequential [| i - j | = 1] | 225 | ||
| medium range [1 < | i - j | < 5] | 75 | ||
| long range [| i - j | ≥ 5] | 336 | ||
| NOE constraints per restrained residue b | 9.2 | ||
| Hydrogen bond constraints: | |||
| Total | 48 | ||
| long range [| i - j | ≥ 5] | 46 | ||
| Dihedral-angle constraints: | 66 | ||
| Total number of restricting constraints b | 907 | ||
| Total number of restricting constraints per restrained residue b | 10.5 | ||
| Restricting long-range constraints per restrained residue b | 4.4 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 6.7 | ||
| 0.2 - 0.5 Å | 17.05 | ||
| > 0.5 Å | 32.1 | ||
| RMS of distance violation / constraint | 0.29 Å | ||
| Maximum distance violation d | 6.91 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 1.8 | ||
| > 10 ° | 1.3 | ||
| RMS of dihedral angle violation / constraint | 2.44 ° | ||
| Maximum dihedral angle violation d | 25.30 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.949 | 0.863 | 0.904 | 0.832 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.2 Å | 0.7 Å | 0.7 Å |
| All heavy atoms | 2.7 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) | -0.42 | N/A | -1.34 |
| Procheck G-factor e (all dihedral angles) | -0.00 | N/A | -0.00 |
| Verify3D | 0.41 | 0.0286 | -0.80 |
| ProsaII (-ve) | 0.56 | 0.0637 | -0.37 |
| MolProbity clashscore | 2.79 | 1.1506 | 1.05 |
| General linear model RMSD prediction | 1.39 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 92.7% | ||
| Additionally allowed regions | 7.3% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.4% | ||
| Allowed regions | 0.4% | ||
| Disallowed regions | 0.2% |