Table 3.

CV in set 2. Each COM-position entry corresponds to three Cartesian positions. Residue numbers followed by an asterisk indicate that only the sidechain atoms were included in the CV definition (the backbone atoms C, N, CA, and O were excluded). CVs are indicated on the converter structure in Fig. 1b. The total number of CV is 51.

CV description	CV type	Atoms involved	CV indices (No. of CV)	Equivalent CVs in CVS1
H1 position	COM-position	Residue 711–715	1–3 (3)	1–30
	COM-position	Residue 716–720	4–6 (3)
H2 position	COM-position	Residue 723–728	7–9 (3)	None
H4 position	COM-position	Residue 761–765	10–12 (3)	31–57
	COM-position	Residue 766–770	13–15 (3)
CI position	COM-position	Residue 774–781	16–18 (3)	58–102
	COM-position	Residue 782–788	19–21 (3)
Sidechain position	COM-position	Residue 718*	22–24 (3)	157–159
Sidechain position	COM-position	Residue 722*	25–27 (3)	None
Sidechain position	COM-position	Residue 739*	28–30 (3)	160–162
Sidechain position	COM-position	Residue 749*	31–33 (3)	163–165
Sidechain position	COM-position	Residue 751*	34–36 (3)	166–168
Sidechain position	COM-position	Residue 758*	37–39 (3)	169–171
Sidechain position	COM-position	Residue 766*	40–42 (3)	172–174
Sidechain position	COM-position	Residue 770*	43–45 (3)	175–177
L4 conformation	Dihedral (ϕ)	M770C∕K771N∕K771CA∕K771C	46 (1)	103–150
	Dihedral (ψ)	K771N∕K771CA∕K771C∕S772N	47 (1)
	Dihedral (ϕ)	K771C∕S772N∕S772CA∕S772C	48 (1)
	Dihedral (ψ)	S772N∕K772CA∕K772C∕D773N	49 (1)
	Dihedral (ϕ)	S772C∕D773N∕D773CA∕D773C	50 (1)
Sidechain position	COM distance	Residues 708*, 713*	51 (1)	151–156