Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 3491 | ||
| intra-residue [i = j] | 668 | ||
| sequential [| i - j | = 1] | 916 | ||
| medium range [1 < | i - j | < 5] | 808 | ||
| long range [| i - j | ≥ 5] | 1099 | ||
| NOE constraints per restrained residue b | 20.8 | ||
| Hydrogen bond constraints: | |||
| Total | 76 | ||
| long range [| i - j | ≥ 5] | 16 | ||
| Dihedral-angle constraints: | 364 | ||
| Total number of restricting constraints b | 3931 | ||
| Total number of restricting constraints per restrained residue b | 23.4 | ||
| Restricting long-range constraints per restrained residue b | 6.6 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 5.25 | ||
| 0.2 - 0.5 Å | 2.85 | ||
| > 0.5 Å | 0.55 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 0.97 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 2.1 | ||
| > 10 ° | 0.7 | ||
| RMS of dihedral angle violation / constraint | 0.92 ° | ||
| Maximum dihedral angle violation d | 32.60 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.959 | 0.953 | 0.956 | 0.841 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 3.6 Å | 0.9 Å | 0.9 Å |
| All heavy atoms | 4.1 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) | 0.05 | N/A | 0.51 |
| Procheck G-factor e (all dihedral angles) | 0.19 | N/A | 1.12 |
| Verify3D | 0.37 | 0.0191 | -1.44 |
| ProsaII (-ve) | 0.41 | 0.0588 | -0.99 |
| MolProbity clashscore | 4.80 | 0.9917 | 0.70 |
| General linear model RMSD prediction | 1.74 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 93.8% | ||
| Additionally allowed regions | 6.0% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.1% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 97% | ||
| Allowed regions | 2.8% | ||
| Disallowed regions | 0.2% |