Table 1.
Restraints and structural statistics for the final DHBPS ensemble
| Restraints | ||
| Total experimental restraints | 1109 | |
| Total interresidue NOE restraints | 674 | |
| Sequential (|i − j| = 1) | 295 | |
| Medium range (1 < |i − j| ≤ 4) | 139 | |
| Long range (|i − j| > 4) | 240 | |
| H-bond restraints | 67 | |
| Dihedral angle restraints | 297 | |
| NOE violations > 0.5 Å | 0 | |
| Dihedral angles > 20° | 0 | |
| φ/ψ space: residues* | ||
| Most favored regions, % | 68.7 | |
| Additionally allowed regions, % | 20.3 | |
| Generously allowed regions, % | 7.1 | |
| Residues in disallowed regions, % | 3.9 | |
| Energies | ||
| Final energies, kcal/mol | (SA)ensemble† | 〈SA〉s.c.m.‡ |
| Ebonds | 25.69 ± 5.17 | 28.57 |
| Eangles | 181.74 ± 46.8 | 202.58 |
| Eimpropers | 33.93 ± 12.4 | 39.67 |
| EvdW | 187.17 ± 39.49 | 218.24 |
| ENOE | 58.35 ± 12.06 | 59.78 |
| rmsds§ | ||
| Deviation from ideal values | ||
| Bonds | 0.0028 ± 0.0003 | 0.003 |
| Angles | 0.4487 ± 0.0565 | 0.475 |
| Impropers | 0.3665 ± 0.0655 | 0.399 |
| Backbone¶ | 2.28 ± 0.51 | 1.5 |
*
Calculated with procheck-nmr (32).
†
(SA)ensemble represents the average r.m.s. deviations for the ensemble of 8 structures.
‡
〈SA〉s.c.m. are the statistics for the structure closest to the mean.
§
Evaluated by cns (16).
¶
Mean global backbone (2.28 ± 0.51) and average rmsd to mean structure (1.5, average) calculated with the program molmol (31). In the rmsd calculations the following residues were used: Thr-4–Val-31, Met-43–Val-84, Gly-94–Thr-176, Ala-185–Arg-214.