Table 1. Structural statistics for the 20 lowest-energy structures of [P20D,V21K]-kalata B1 and [W19K, P20N, V21K]-kalata B1.
The values in the Table are the means±S.D. Note 1 kcal=4.184 kJ.
| Parameter | [P20D/V21K] kalata B1 | [W19K/P20N/V21K] kalata B1 |
|---|---|---|
| Experimental restraints | ||
| Sequential NOEs | 101 | 89 |
| Medium-range NOEs | 47 | 48 |
| Long-range NOEs | 81 | 56 |
| Hydrogen bonds | 8 | 8 |
| Dihedral angles | 24 | 21 |
| Mean RMSDs from experimental restraints | ||
| NOE distances (Å) | 0.033±0.001 | 0.05±0.003 |
| Dihedral angles (°) | 0.72±0.18 | 0.64±0.26 |
| Mean RMSDs from idealized covalent geometry | ||
| Bonds (Å) | 0.004±0.0002 | 0.005±0.0002 |
| Angles (°) | 0.53±0.03 | 0.58±0.03 |
| Impropers (°) | 0.39±0.04 | 0.48±0.03 |
| Mean energies (kcal·mol−1) | ||
| ENOE | 12.9±0.8 | 29.9±3.3 |
| EcDihedral | 0.79±0.4 | 0.6±0.52 |
| Ebond | 5.9±0.66 | 8.2±0.63 |
| Eangle | 29.7±3.9 | 35.9±3.7 |
| Eimproper | 4.5±0.93 | 6.5±0.87 |
| Evan der Waals | −75.6±6.68 | −55.5±4.1 |
| Atomic RMSDs (Å)* | ||
| Backbone atoms | 0.4±0.12 | 0.38±0.09 |
| Heavy atoms | 1.29±0.23 | 1.18±0.19 |
| Ramachandran statistics (%)† | ||
| Residues in most favoured regions | 83.2 | 71.8 |
| Residues in additional allowed regions | 16.5 | 28.2 |
* Atomic RMSDs are the pairwise RMS difference for the family of structures.
† Procheck_NMR was used to calculate the Ramachandran statistics.