Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1790 | ||
| intra-residue [i = j] | 497 | ||
| sequential [| i - j | = 1] | 465 | ||
| medium range [1 < | i - j | < 5] | 399 | ||
| long range [| i - j | ≥ 5] | 429 | ||
| NOE constraints per restrained residue b | 12.7 | ||
| Hydrogen bond constraints: | |||
| Total | 116 | ||
| long range [| i - j | ≥ 5] | 4 | ||
| Dihedral-angle constraints: | 196 | ||
| Total number of restricting constraints b | 2102 | ||
| Total number of restricting constraints per restrained residue b | 14.9 | ||
| Restricting long-range constraints per restrained residue b | 3.1 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 5.7 | ||
| 0.2 - 0.5 Å | 3.65 | ||
| > 0.5 Å | 1.35 | ||
| RMS of distance violation / constraint | 0.04 Å | ||
| Maximum distance violation d | 4.31 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0.55 | ||
| > 10 ° | 0.4 | ||
| RMS of dihedral angle violation / constraint | 0.77 ° | ||
| Maximum dihedral angle violation d | 19.70 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.972 | 0.932 | 0.952 | 0.805 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 4.5 Å | 0.9 Å | 0.9 Å |
| All heavy atoms | 5.1 Å | 1.3 Å | 1.3 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | 0.34 | N/A | 1.65 |
| Procheck G-factor e (all dihedral angles) | 0.40 | N/A | 2.37 |
| Verify3D | 0.41 | 0.0322 | -0.80 |
| ProsaII (-ve) | 0.70 | 0.0554 | 0.21 |
| MolProbity clashscore | 8.65 | 3.7955 | 0.04 |
| General linear model RMSD prediction | 1.38 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 96.4% | ||
| Additionally allowed regions | 3.6% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.2% | ||
| Allowed regions | 0.8% | ||
| Disallowed regions | 0% |