Table 2.
Summary of restraints | |
NOEs* | |
Intraresidue | 487 (374) |
Sequential | 211 (146) |
Medium-range (1 < |i − j| < 5) | 168 (81) |
Long-range (|i − j| ≥ 5) | 200 (89) |
All | 1,066 (690) |
Dihedral angles | |
φ | 26 |
ψ | 26 |
χ1 | 15 |
Hydrogen bonds | 11 × 2 |
Zinc coordination | 10 |
Deviation from restraints | |
NOE restraints, Å | 0.019 ± 0.003 |
Dihedral restraints, ° | 0.3 ± 0.2 |
Deviation from idealized geometry | |
Van der Waals, Å | 11 ± 3 |
Bonds, Å | 0.0020 ± 0.0001 |
Angles, ° | 0.38 ± 0.02 |
Improper angles, ° | 13 ± 2 |
Mean energies, kcal⋅mol−1 | |
Evdw | 11 ± 3 |
Ebonds | 3.9 ± 0.7 |
Eangle | 37 ± 4 |
ENOE | 16 ± 4 |
Edih | 0.6 ± 0.6 |
ELennard-Jones† | −141 ± 10 |
Eelec† | −191 ± 9 |
rmsd from average structure, Å |
All
residues
|
Helical regions
|
|
---|---|---|
All heavy atoms | 1.33 | 0.71 |
Backbone (C′, Cα, N) | 0.93 | 0.19 |
Number of aria total restraints (unambiguous and ambiguous), with number of unambiguous restraints in parenthesis.
Calculated by using the CHARMM energy function.