Table 2. Nonbonded S⋯O contacts in elastase.

Corresponding to the first data set (A-0). The S—S bonds are arranged in decreasing order of susceptibility.

	Contacts		Parameters
S—S bond	S	O†	S⋯O (Å)	Cβ—Sγ—O (°)	Sγ′—Sγ—O (°)	θ (°)	φ (°)
158–174	158	C158	3.24	72.0	147.7	58	−59
30–46	30	T29	3.13	80.6	172.6	84	−48
		S188	3.36	65.7	75.8	33	−169
	46	A43	3.95	56.4	156.8	86	−73
		S188	3.47	147.0	69.6	59	63
127–194	127	S125	3.67	98.2	152.0	76	−28
		P126	3.33	80.6	104.6	16	−74
	194	H193	3.73	77.7	88.0	13	−150
184–214	184	L134	4.00	50.7	151.7	74	−78
		R136	3.73	122.8	124.1	68	−1
	214	G183	3.82	57.8	86.6	35	−148

^†The residue number preceded by the one-letter amino-acid code of the residue providing the main-chain carbonyl O atom.