Table 1.
Summary of the CAP-Gly Structure Ensemble from the Final Refinementa.
| Restraintsb | Total number |
| Total distance restraints | 917 |
| Restraints with multiple assignments | 175 |
| Intra-residue | 436 |
| Sequential (|i−j|=1) | 187 |
| Medium range (1<|i−j|<4) | 97 |
| Long range (|i−j|>4) | 197 |
| H-bond distance restraints | 54 |
| Total (Φ,Ψ) torsional angle restraints | 138 |
| Energy terms | Average values (kcal/mol) |
| Total | −490.20 ± 34.60 |
| NOE | 28.00 ± 4.17 |
| ANGL | 43.95 ± 4.52 |
| BOND | 5.89 ± 1.82 |
| CDIH | 3.60 ± 1.26 |
| HBDB | −67.52 ± 4.21 |
| IMPR | 5.01 ± 1.62 |
| RAMA | −569.69 ± 26.94 |
| VDW | 60.55 ± 22.18 |
| Violations | Restraint name |
| NOEPot term (1 violation) | (62 LEU CA) (61 ILE CG1) |
| CDIH term (1 violation) | (37 GLY N) (37 GLY CA) (37 GLY C) (38 LYS N) |
| VDW term (1 violation) | (35 VAL HB) (39 GLY HA1) |
a
The final structure ensemble includes 10 lowest-energy structures.
b
Each distance restraint represents a unique correlation between a pair of atoms, and is counted once for each atomic pair.