Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 2023 | ||
| intra-residue [i = j] | 419 | ||
| sequential [| i - j | = 1] | 498 | ||
| medium range [1 < | i - j | < 5] | 626 | ||
| long range [| i - j | ≥ 5] | 480 | ||
| NOE constraints per restrained residue b | 18.6 | ||
| Hydrogen bond constraints: | |||
| Total | 108 | ||
| long range [| i - j | ≥ 5] | 0 | ||
| Dihedral-angle constraints: | 175 | ||
| Total number of restricting constraints b | 2306 | ||
| Total number of restricting constraints per restrained residue b | 21.2 | ||
| 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 | 18.7 | ||
| 0.2 - 0.5 Å | 33.75 | ||
| > 0.5 Å | 44.1 | ||
| RMS of distance violation / constraint | 0.28 Å | ||
| Maximum distance violation d | 7.35 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 7.3 | ||
| > 10 ° | 3.1 | ||
| RMS of dihedral angle violation / constraint | 2.75 ° | ||
| Maximum dihedral angle violation d | 48.40 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.955 | 0.891 | 0.922 | 0.729 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 1.9 Å | 0.7 Å | 0.7 Å |
| All heavy atoms | 2.4 Å | 1.2 Å | 1.2 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | 0.61 | N/A | 2.71 |
| Procheck G-factor e (all dihedral angles) | 0.65 | N/A | 3.84 |
| Verify3D | 0.41 | 0.0225 | -0.80 |
| ProsaII (-ve) | 0.99 | 0.0404 | 1.41 |
| MolProbity clashscore | 4.19 | 1.5693 | 0.81 |
| General linear model RMSD prediction | 1.04 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 96.6% | ||
| Additionally allowed regions | 3.3% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.1% | ||
| Allowed regions | 0.8% | ||
| Disallowed regions | 0.1% |