|
NOE Distance and Dihedral Constraints
|
|
| N°. of intra residual distances |
446 |
| N°. of sequential distances |
469 |
| N°. of medium-range distances (1<|i−j|<5) |
475 |
| N°. of long-range distances (|i−j|≥5) |
64 |
| N°. of angular restraints (φ, ψ) |
208 |
| N°. of total restraints |
1662 |
|
Structure Calculation
|
|
| Average CYANA target function value |
8.0 (7.13 to 9.29) |
| Average maximum distance violation (Å) |
0.35 (0.23 to 0.87) |
| Average maximum dihedral angle violation (°) |
4.23 (3.39 to 5.30) |
| AMBER total energy (kcal/mol) |
−4447 (−4523 to −4394) |
| van der Waals (kcal/mol) |
−924 (−955 to −889) |
| Electrostatic (kcal/mol) |
−10595 (−11276 to −10193) |
|
RMSD (Å)
|
|
| Bond lengths from ideal geometry |
0.0096±0,0002 |
| Bond angles from ideal geometry |
2.39±0.04 |
| Pairwise backbone (1–134) |
7.5±2.5 |
| Pairwise backbone (15–113) |
2.2±0.6 |
| Pairwise backbone (15–64)) |
1.0±0.3 |
| Pairwise backbone (65–113) |
1.6±0.7 |
|
Ramachandran Plot Analysis (%)
|
|
| Most favored regions |
87.5 |
| Additional allowed regions |
11.7 |
| Generously allowed regions |
0.7 |
| Disallowed regions |
0.2 |
