Table 1.
Structural statistics on the final set of simulated annealing structures of Sso7c4
| Constraints used | |
| Distance restraints | |
| Intra-residue | 278 |
| Sequential | 244 |
| Medium-range | 70 |
| Long-range | 174 |
| Intermolecular | 124 |
| Hydrogen bonds | |
| Intramolecular | 16 |
| Intermolecular | 20 |
| Total distance restraints | 926 |
| Dihedral angles | |
| Backbone ϕ,φ | 40 |
| Statistics for the final X-PLOR structures | |
| Number of structures in the final set | 15 |
| X-PLOR energy (kcal/mol) | |
| ENOE | 3.78 ± 1.81 |
| Ecdih | 0.10 ± 0.12 |
| Ebond + Eangle + Eimproper | 172.75 ± 8.30 |
| Eelec | 0.85 ± 0.23 |
| EVDW | 37.18 ± 3.91 |
| ENCS | 0.42 ± 0.22 |
| NOE violations | |
| Number >0.5 Å | none |
| r.m.sa deviation (Å) | 0.017 |
| Deviation from idealized covalent geometry | |
| Angle (°) | 0.65 ± 0.02 |
| Impropers (°) | 0.36 ± 0.02 |
| Bonds (Å) | 0.005 |
| Mean global r.m.s deviation (Å) | |
| Backbone (N,Cα,C') | |
| Residues (secondary structure) | 0.68 ± 0.18 |
| Residues (3–47) | 0.89 ± 0.23 |
| Heavy atoms | |
| Residues (secondary structure) | 1.40 ± 0.31 |
| Residues (3–47) | 1.72 ± 0.39 |
| Ramachandran datab | |
| Residues in most favored regions (%) | 70.2 |
| Residues in allowed regions (%) | 21.3 |
| Residues in generously allowed regions (%) | 8.5 |
| Residues in disallowed regions (%) | 0 |
aRoot mean square.
bThese were calculated using the PROCHECK program.