TABLE 1.

Code definitions of the atom sets used to estimate configurational entropy

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.