Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1844 | ||
| intra-residue [i = j] | 468 | ||
| sequential [| i - j | = 1] | 556 | ||
| medium range [1 < | i - j | < 5] | 140 | ||
| long range [| i - j | ≥ 5] | 680 | ||
| NOE constraints per restrained residue b | 22.5 | ||
| Hydrogen bond constraints: | |||
| Total | 112 | ||
| long range [| i - j | ≥ 5] | 64 | ||
| Dihedral-angle constraints: | 172 | ||
| Total number of restricting constraints b | 2128 | ||
| Total number of restricting constraints per restrained residue b | 26.0 | ||
| Restricting long-range constraints per restrained residue b | 9.1 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 7.55 | ||
| 0.2 - 0.5 Å | 2.2 | ||
| > 0.5 Å | 0.4 | ||
| RMS of distance violation / constraint | 0.02 Å | ||
| Maximum distance violation d | 0.78 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 1.05 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.32 ° | ||
| Maximum dihedral angle violation d | 6.10 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.969 | 0.909 | 0.938 | 0.798 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 3.4 Å | 0.7 Å | 0.7 Å |
| All heavy atoms | 4.0 Å | 1.0 Å | 1.0 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.22 | N/A | -0.55 |
| Procheck G-factor e (all dihedral angles) | 0.04 | N/A | 0.24 |
| Verify3D | 0.32 | 0.0355 | -2.25 |
| ProsaII (-ve) | 0.26 | 0.0862 | -1.61 |
| MolProbity clashscore | 8.90 | 2.3971 | -0.00 |
| General linear model RMSD prediction | 2.04 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 94.0% | ||
| Additionally allowed regions | 5.9% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99% | ||
| Allowed regions | 0.9% | ||
| Disallowed regions | 0.1% |