Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 793 | ||
| intra-residue [i = j] | 157 | ||
| sequential [| i - j | = 1] | 225 | ||
| medium range [1 < | i - j | < 5] | 75 | ||
| long range [| i - j | ≥ 5] | 336 | ||
| NOE constraints per restrained residue b | 9.2 | ||
| Hydrogen bond constraints: | |||
| Total | 48 | ||
| long range [| i - j | ≥ 5] | 46 | ||
| Dihedral-angle constraints: | 66 | ||
| Total number of restricting constraints b | 907 | ||
| Total number of restricting constraints per restrained residue b | 10.5 | ||
| Restricting long-range constraints per restrained residue b | 4.4 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 0.4 | ||
| 0.2 - 0.5 Å | 0 | ||
| > 0.5 Å | 0 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 0.12 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.03 ° | ||
| Maximum dihedral angle violation d | 0.50 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.955 | 0.864 | 0.907 | 0.834 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.0 Å | 0.6 Å | 0.6 Å |
| All heavy atoms | 2.4 Å | 1.1 Å | 1.1 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.69 | N/A | -2.40 |
| Procheck G-factor e (all dihedral angles) | -0.41 | N/A | -2.42 |
| Verify3D | 0.38 | 0.0283 | -1.28 |
| ProsaII (-ve) | 0.45 | 0.0553 | -0.83 |
| MolProbity clashscore | 18.20 | 1.9298 | -1.60 |
| General linear model RMSD prediction | 1.68 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 91.1% | ||
| Additionally allowed regions | 8.9% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 96.5% | ||
| Allowed regions | 2.4% | ||
| Disallowed regions | 1.1% |