TABLE 5.

Electrostatic contacts for wild-type PC-cyt f and cyt c₆-cyt f complexes

PC residue*	Cyt f residue	No. of close contacts	Cyt c6 residue†	Cyt f residue	No. of close contacts
D42	K65	134	D2	K188	659
	K188¶	881		K189	464
	K189	994	E54	K188	321
E43	K65	1075		K189	534
	E187	127	K57	K65	605
	K188	1641		K189	346
	K189	1647	D65	K55	224
D44	K65	281		K58	387
	E187	1182		K65	461
	K188	1311		D68	976
	K189	1232		K121	977
	K207	125		K122	655
D53	K65	804		R156	404
	E187	143		D162	216
	K188	1571		K164	382
	K189	1635		K188	157
D59	K65	946		K189	511
	K188	599		E193	204
	K189	897		K207	644
D61	K165	500		HEM	560
	K188	199	R66	K58	509
	K189	376		K65	760
E85	K65	1805		K66	136
	K188	535		D68	652
	K189	1827		K121	406
	HEM	269		R156	1294
				D162	721
				K164	698
				K207	155
				HEM	2378
			E70	K65	306
				K188	597
				K189	522
			E71	K65	925
				K164	123
				K188	717
				K189	816
			Heme	65	216
				68	356
				121	432
				156	120
				189	201
				Heme	1204

Cyt f residues in close contact are listed. Residue pairs with close contacts in >40% of the complexes formed are in bold print. Only electrostatic contact pairs with >100 occurrences are listed. For a description of the close contacts, refer to the Methods section.

^*Out of 50,000 trajectories, only 1878 complexes that were formed for PC-cyt f interactions with 15 Å cutoff distance are considered. Only contacts for the PC residues in bold print in Table 3 are listed. The Cu atom on PC showed a large number of close contacts with residues on cyt f, but since it was not surface-exposed, it was not listed (the same was true for C84).

^†Out of 50,000 trajectories, only 1821 complexes that were formed for cyt c₆-cyt f with 13 Å cutoff distance are considered. Only contacts for the cyt c₆ residues in bold print in Table 3 are listed.