Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1823 | ||
| intra-residue [i = j] | 419 | ||
| sequential [| i - j | = 1] | 481 | ||
| medium range [1 < | i - j | < 5] | 370 | ||
| long range [| i - j | ≥ 5] | 553 | ||
| NOE constraints per restrained residue b | 14.9 | ||
| Hydrogen bond constraints: | |||
| Total | 80 | ||
| long range [| i - j | ≥ 5] | 40 | ||
| Dihedral-angle constraints: | 172 | ||
| Total number of restricting constraints b | 2075 | ||
| Total number of restricting constraints per restrained residue b | 17.0 | ||
| Restricting long-range constraints per restrained residue b | 4.9 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 21.3 | ||
| 0.2 - 0.5 Å | 41.2 | ||
| > 0.5 Å | 125.15 | ||
| RMS of distance violation / constraint | 0.58 Å | ||
| Maximum distance violation d | 8.61 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 9.75 | ||
| > 10 ° | 7.1 | ||
| RMS of dihedral angle violation / constraint | 4.21 ° | ||
| Maximum dihedral angle violation d | 46.20 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.884 | 0.845 | 0.864 | 0.707 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.2 Å | 1.1 Å | 1.1 Å |
| All heavy atoms | 2.9 Å | 1.6 Å | 1.6 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | 0.01 | N/A | 0.35 |
| Procheck G-factor e (all dihedral angles) | 0.22 | N/A | 1.30 |
| Verify3D | 0.44 | 0.0310 | -0.32 |
| ProsaII (-ve) | 0.78 | 0.0621 | 0.54 |
| MolProbity clashscore | 4.35 | 1.7071 | 0.78 |
| General linear model RMSD prediction | 1.71 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 91.9% | ||
| Additionally allowed regions | 8.1% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.4% | ||
| Allowed regions | 0.5% | ||
| Disallowed regions | 0% |