Table 1.
Statistics for the final 30 conformer ensemble of A3A
| Number of NOE distance constraints | |
| Intra-residue (i−j=0) | 1114 |
| Sequential (|i−j|=1) | 655 |
| Medium range (2≤|i−j|≤4) | 309 |
| Long range (|i−j|≥5) | 749 |
| Total | 2827 |
| Number of hydrogen bond constraints | 152 |
| Number of dihedral angle constraints | |
| φ | 151 |
| ψ | 149 |
| Total | 300 |
| Structural Quality | |
| Violationsa | |
| Distances constraints (Å) | 0.016 ± 0.002 |
| Dihedral angles constraints (°) | 0.299 ± 0.037 |
| Deviation from idealized covalent geometry | |
| Bond lengths (Å) | 0.001 ± 0.000 |
| Bond Angles (°) | 0.398 ± 0.006 |
| Improper torsions (°) | 0.222 ± 0.005 |
| Average r.m.s.d. of atomic coordinates (Å)b | |
| Backbone heavy atoms | 0.60 ± 0.05 |
| All heavy atoms | 1.18 ± 0.05 |
| Ramachandran plot analysis (%)c | |
| Most favorable region | 73.7 ± 2.3 |
| Additional allowed regions | 22.5 ± 2.6 |
| Generously allowed regions | 2.9 ± 1.1 |
| Disallowed regions | 0.9 ± 0.6 |
a
No individual member of the ensemble exhibited distance violations >0.5 Å or dihedral angle violations >5 °
b
Average r.m.s. deviation of atomic coordinates for residues (11–57 and 70–194) with respect to the mean structure. A3A regions (1–9, 58–69 and 195–199) were excluded from the statistics because they exhibit a flexible, random-coil conformation.
c
Statistics were calculated using PROCHECK for full-length A3A (residues 1–199).