experimental constraints |
|
distance constraints |
|
long-range (|i – j| > 5) |
598 |
medium-range (1 < |i – j| ≤ 5) |
194 |
sequential (|i – j| = 1) |
365 |
intraresidue (i = j) |
297 |
total |
1454 |
dihedral angle constraints (ϕ and ψ) |
99 |
average atomic rmsd from the mean structure (Å) (residues 365–409, 412–449) |
|
backbone (Cα, C′, N) |
0.47 ± 0.06 |
heavy atoms |
0.89 ± 0.06 |
deviations from idealized covalent geometry |
|
bond lengths (Å) |
0.019 |
torsion angles (deg) |
1.4 |
constraint violations |
|
no. of NOE distances >0.3 Å |
0.00 ± 0.00 |
NOE distance rmsd (Å) |
0.016 ± 0.008 |
no. of torsion angle violations >5° |
0.00 ± 0.00 |
torsion angle violation rmsd (deg) |
0.588 ± 0.086 |
WHATCHECK quality indicators |
|
Z-score |
−0.37 ± 0.27 |
rms Z-score |
|
bond lengths |
0.80 ± 0.03 |
bond angles |
0.69 ± 0.02 |
bumps |
0.00 ± 0.00 |
Lennard-Jones energy (kJ mol−1) |
−2,230 ± 48 |
Ramachandran statistics (% of all residues) |
|
most favored |
76.2 ± 2.6 |
additionally allowed |
18.0 ± 2.6 |
generously allowed |
1.5 ± 1.2 |
disallowed |
4.3 ± 1.5 |