TABLE 1.
Code | Description |
---|---|
type | |
i | Internal configurational entropy |
ip | Internal configurational entropy per particle |
fit and cov | |
all | All atoms of the ligand |
4 | Four atoms of the peptide bond in the central body (N, H, C, O) |
nh | Nonhydrogen atoms of the ligand |
DNA | Nonhydrogen atoms of the central GAAAAAC/GTTTTTC segment |
t1 | Tail 1 |
t2 | Tail 2 |
t | Tails (atoms of tail 1 and of tail 2) |
b | Body |
Reference codes are defined for the type of entropy calculation (type), for the subsets of atoms used to perform the structural superposition (fit), and for the atoms included in the mass-weighted covariance matrix (cov). See Materials and Methods section and Fig. 1 for definitions.