Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 979 | ||
| intra-residue [i = j] | 144 | ||
| sequential [| i - j | = 1] | 359 | ||
| medium range [1 < | i - j | < 5] | 207 | ||
| long range [| i - j | ≥ 5] | 269 | ||
| NOE constraints per restrained residue b | 12.9 | ||
| Hydrogen bond constraints: | |||
| Total | 31 | ||
| long range [| i - j | ≥ 5] | 19 | ||
| Dihedral-angle constraints: | 81 | ||
| Total number of restricting constraints b | 1091 | ||
| Total number of restricting constraints per restrained residue b | 14.4 | ||
| Restricting long-range constraints per restrained residue b | 3.8 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 4.95 | ||
| 0.2 - 0.5 Å | 1.6 | ||
| > 0.5 Å | 1.65 | ||
| RMS of distance violation / constraint | 0.04 Å | ||
| Maximum distance violation d | 1.00 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0.35 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.31 ° | ||
| Maximum dihedral angle violation d | 7.80 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.988 | 0.926 | 0.956 | 0.853 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 4.8 Å | 0.7 Å | 0.7 Å |
| All heavy atoms | 5.5 Å | 1.0 Å | 1.0 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.20 | N/A | -0.47 |
| Procheck G-factor e (all dihedral angles) | 0.07 | N/A | 0.41 |
| Verify3D | 0.37 | 0.0439 | -1.44 |
| ProsaII (-ve) | 0.51 | 0.0851 | -0.58 |
| MolProbity clashscore | 4.67 | 1.8315 | 0.72 |
| General linear model RMSD prediction | 0.92 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 95.0% | ||
| Additionally allowed regions | 4.8% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.1% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.5% | ||
| Allowed regions | 1.3% | ||
| Disallowed regions | 0.3% |