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 | 11.5 | ||
| 0.2 - 0.5 Å | 15.9 | ||
| > 0.5 Å | 29.65 | ||
| RMS of distance violation / constraint | 0.60 Å | ||
| Maximum distance violation d | 10.55 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 19.5 | ||
| > 10 ° | 22.75 | ||
| RMS of dihedral angle violation / constraint | 6.45 ° | ||
| Maximum dihedral angle violation d | 137.90 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.957 | 0.945 | 0.951 | 0.71 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 3.8 Å | 1.6 Å | 1.7 Å |
| All heavy atoms | 4.4 Å | 2.0 Å | 2.1 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.29 | N/A | -0.83 |
| Procheck G-factor e (all dihedral angles) | -0.06 | N/A | -0.35 |
| Verify3D | 0.43 | 0.0235 | -0.48 |
| ProsaII (-ve) | 0.40 | 0.0556 | -1.03 |
| MolProbity clashscore | 5.93 | 1.5389 | 0.51 |
| General linear model RMSD prediction | 2.42 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 92.3% | ||
| Additionally allowed regions | 7.1% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.6% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.1% | ||
| Allowed regions | 1.9% | ||
| Disallowed regions | 0% |