Table 1. Structural statistics for μ-BuIIIB and [d-Ala2]BuIIIB.
| μ-BuIIIB | [d-Ala2]BuIIIB | |
|---|---|---|
| Number of distance constraints | 446 | 422 |
| Intra-residue (i = j) | 210 | 203 |
| Sequential (|i – j| = 1) | 115 | 108 |
| Short (1< |i – j| < 6) | 77 | 70 |
| Long | 44 | 41 |
| Number of dihedral constraints | 34 | 30 |
|
| ||
| Energy (kcal/mol) a | ||
| ENOE | 13.5 ± 1.1 | 12.4 ± 0.7 |
|
| ||
| Deviations from ideal geometry b | ||
| Bonds (Å) | 0.0048 ± 0.0002 | 0.0049 ± 0.0002 |
| Angles (deg) | 0.6955 ± 0.0205 | 0.7201 ± 0.0372 |
| Impropers (deg) | 0.5855 ± 0.0410 | 0.6005 ± 0.0549 |
|
| ||
| Mean global rmsd (Å) c | ||
| Backbone heavy atoms (N, Cα, C′) | 0.54 ± 0.10 | 0.59 ± 0.13 |
| All heavy atoms | 1.62 ± 0.24 | 1.48 ± 0.22 |
|
| ||
| Ramachandran plot d | ||
| Most favored (%) | 85.6 | 88.6 |
| Allowed (%) | 14.4 | 11.4 |
| Additionally allowed (%) | 0 | 0 |
| Disallowed (%) | 0 | 0 |
a
The values for ENOE are calculated from a square well potential with force constants of 50 kcal mol-1 Å2.
b
The values for the bonds, angles, and impropers show the deviations from ideal values based on perfect stereochemistry.
c
Mean pairwise RMSD over all residues calculated in MOLMOL.
d
As determined by the program PROCHECK-NMR for all residues except Gly in BuIIIB, and except D-Ala2 and Gly in [d-Ala2]BuIIIB.