TABLE 2.
Energies (kcal/mol) | |
Overall | −602.9 ± 12.56 |
Bonds | 2.83 ± 0.243 |
Angles | 13.1 ± 1.23 |
Improper | 3.45 ± 0.553 |
van der Waals | −78.1 ± 4.52 |
NOE | 8.05 ± 0.781 |
cDih | 0.351 ± 0.233 |
Dihedral | 103.6 ± 2.959 |
Electrostatic | −656.2 ± 15.43 |
MolProbity statistics | |
Clashes (>0.4 Å/1000 atoms) | 6.76 ± 3.76 |
Poor rotamers | 0.278 ± 1.24 |
Ramachandran outliers | 0.00 ± 0.00% |
Ramachandran favored | 100.00 ± 0.00% |
MolProbity score | 1.32 ± 0.266 |
MolProbity score percentilea | 97.2 ± 2.43 |
Residues with bad bonds | 0.00 ± 0.00 |
Residues with bad angles | 0.00 ± 0.00 |
Atomic r.m.s.d. | |
Mean global backbone | 0.34 ± 0.14 Å |
Mean global heavy | 1.54 ± 0.28 Å |
Distance restraints | |
Intraresidue (i − j = 0) | 0 |
Sequential (|i − j| = 1) | 72 |
Medium range (|i − j| <5) | 36 |
Long range (|i − j| >) | 11 |
Hydrogen bonds | 12 (for 6 H-bonds) |
Total | 131 |
Dihedral angle restraints | |
φ | 16 |
χ1 | 8 |
Total | 24 |
Violations from experimental restraints | |
Total NOE violations exceeding 0.2 Å | 0 |
Total dihedral violations exceeding 3.0° | 3 (highest 3.33) |
a 100th percentile is the best among structures of comparable resolution; 0th percentile is the worst.