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 | 3.4 | ||
| 0.2 - 0.5 Å | 0.9 | ||
| > 0.5 Å | 0 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 0.41 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 1.25 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.16 ° | ||
| Maximum dihedral angle violation d | 3.90 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.973 | 0.933 | 0.953 | 0.813 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 5.4 Å | 0.8 Å | 0.8 Å |
| All heavy atoms | 6.0 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) | 0.17 | N/A | 0.98 |
| Procheck G-factor e (all dihedral angles) | 0.09 | N/A | 0.53 |
| Verify3D | 0.38 | 0.0239 | -1.28 |
| ProsaII (-ve) | 0.62 | 0.0418 | -0.12 |
| MolProbity clashscore | 20.28 | 3.7164 | -1.95 |
| General linear model RMSD prediction | 1.55 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 95.0% | ||
| Additionally allowed regions | 4.9% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.1% | ||
| Allowed regions | 1.7% | ||
| Disallowed regions | 0.2% |