3AN2

the structure of the centromeric nucleosome containing cenp-a

• Total interactions analyzed: 45
• Total true interactions: 25
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 149
  • Norm. En. per Res.: -5.3136
• Hub Node: A(6)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-69.2637	-65.3402	-657.12	-791.7239	149	95	41	29427	1	45	57
A-C	0.0	0.0	-0.0372	-0.0372	10	0	0	32	0	0	5
A-D	0.0	0.0	-0.0028	-0.0028	2	0	0	4	0	0	4
A-E	-22.8526	-72.7556	-145.294	-240.9023	56	18	7	7291	8	16	26
A-G	-41.2793	3.5992	-78.7667	-116.4467	60	9	3	4636	0	7	11
A-H	0.0	0.0	-0.0575	-0.0575	8	0	0	39	0	1	1
B-C	0.0	0.0	-1.3477	-1.3477	11	0	0	172	0	2	3
B-D	-11.1585	-9.1373	-116.303	-136.5988	51	18	1	5163	2	18	24
B-G	-18.1473	7.4926	-60.3222	-70.9769	42	1	5	3243	0	0	5
B-H	-15.0234	-10.5529	-62.0348	-87.6111	27	4	2	2105	0	5	1
C-D	-47.3568	-26.304	-635.708	-709.3688	167	56	44	28520	5	46	39
C-E	-16.2177	2.1728	-110.147	-124.1919	54	20	2	4704	0	6	10
C-F	-6.2758	6.3181	-75.138	-75.0957	40	2	3	3281	0	0	5
C-G	0.0	0.411	-21.0478	-20.6368	18	4	0	1053	0	8	5
C-H	0.0	0.6961	-8.7771	-8.081	14	1	0	450	0	0	7
D-E	0.0	0.0	-0.8884	-0.8884	6	0	0	101	0	1	1
D-F	-11.0589	-15.42	-59.3084	-85.7874	26	9	2	2095	1	5	2
D-G	0.0	0.646	-6.4867	-5.8407	16	3	0	394	0	0	8
D-H	0.0	0.0	-2.8856	-2.8856	15	0	0	214	1	9	5
E-F	-66.7721	-65.3436	-614.354	-746.4696	150	66	40	28851	3	47	53
E-G	-10.0917	0.0	-1.5297	-11.6214	10	1	0	196	0	0	4
E-H	0.0	0.0	-0.0115	-0.0115	2	0	0	8	0	0	0
F-G	0.0	0.0	-1.3704	-1.3704	7	0	0	191	0	2	4
F-H	-9.8602	-10.782	-118.936	-139.5782	51	23	1	4734	1	17	25
G-H	-42.6396	-15.3736	-650.118	-708.1312	168	45	44	28718	1	45	36

Interface residues

• A-B: ALA100A, ALA109A, ALA34B, ALA39B, ALA70B, ALA71A, ALA84B, ALA88A, ALA90A, ALA90B, ALA93A, ALA97A, ALA98A, ARG118A, ARG130A, ARG133A, ARG36B, ARG37B, ARG40B, ARG41B, ARG46B, ARG52A, ARG56B, ARG63A, ARG68B, ARG69A, ARG72A, ARG79B, ARG80A, ARG96B, ASN26B, ASN65B, ASN85A, ASP108A, ASP125A, ASP69B, ASP83A, ASP86B, CYS75A, GLN127A, GLN28B, GLN55A, GLN87A, GLN89A, GLN95A, GLU107A, GLU50A, GLU53B, GLU54B, GLU64B, GLU73A, GLU75B, GLU96A, GLU99A, GLY100B, GLY103B, GLY134A, GLY29B, GLY42B, GLY43B, GLY46A, GLY49B, GLY57B, HIS104A, HIS59A, HIS76B, ILE27B, ILE30B, ILE35B, ILE47B, ILE51A, ILE51B, ILE62A, ILE67B, ILE74A, LEU102A, LEU105A, LEU111A, LEU114A, LEU121A, LEU38B, LEU48A, LEU50B, LEU54A, LEU59B, LEU60A, LEU61A, LEU63B, LEU65A, LEU70A, LEU91A, LEU91B, LEU92A, LEU94A, LEU98B, LYS124A, LYS32B, LYS45B, LYS49A, LYS53A, LYS56A, LYS60B, LYS77A, LYS78B, LYS80B, MET85B, PHE101A, PHE101B, PHE106A, PHE122A, PHE62B, PHE67A, PHE78A, PHE84A, PRO123A, PRO33B, PRO66A, SER48B, SER57A, SER68A, THR113A, THR120A, THR31B, THR55B, THR58A, THR72B, THR74B, THR79A, THR81B, THR83B, THR97B, TRP47A, TRP86A, TYR110A, TYR52B, TYR99B, VAL103A, VAL119A, VAL126A, VAL44B, VAL58B, VAL61B, VAL66B, VAL71B, VAL76A, VAL82A, VAL82B, VAL87B, VAL88B
• A-C: ARG100C, ARG131A, ARG133A, ASN111C, GLN113C, GLY134A, GLY99C, LEU109C, LEU128A, LYS96C
• A-D: LYS109D, PHE78A
• A-E: ALA109A, ALA109E, ALA116A, ALA116E, ALA129A, ALA129E, ARG118A, ARG118E, ARG130A, ARG130E, ARG131A, ARG131E, ARG133A, ARG133E, ASP108A, ASP108E, ASP125A, ASP125E, GLN127A, GLN127E, GLU107A, GLU107E, GLY117A, GLY117E, GLY134A, GLY134E, HIS104A, HIS104E, HIS115A, HIS115E, ILE132A, ILE132E, LEU105A, LEU105E, LEU111A, LEU111E, LEU112A, LEU112E, LEU114A, LEU114E, LEU121A, LEU128A, LEU128E, LEU135E, LYS124A, LYS124E, PHE122A, PHE122E, PRO123A, PRO123E, THR113A, THR113E, TYR110A, TYR110E, VAL126A, VAL126E
• A-G: ALA100A, ALA104G, ALA114G, ALA93A, ALA97A, ALA98A, ARG100G, ARG118A, ARG133A, ARG52A, ARG82G, ARG89G, ASN111G, ASN74G, ASP108A, GLN105G, GLN113G, GLN55A, GLN85G, GLN95A, GLU107A, GLU50A, GLU96A, GLU99A, GLY106G, GLY107G, GLY117A, HIS104A, HIS59A, ILE103G, ILE112G, ILE51A, ILE80G, LEU109G, LEU111A, LEU114A, LEU48A, LEU54A, LEU60A, LEU61A, LEU86G, LEU92A, LYS49A, LYS53A, LYS56A, LYS64A, LYS76G, PHE101A, PRO110G, PRO81G, SER57A, THR102G, THR58A, TRP47A, TYR110A, VAL101G, VAL103A, VAL108G, VAL115G, VAL119A
• A-H: GLN89A, GLU96A, HIS59A, ILE62H, LEU92A, LYS58H, LYS64A, THR58A
• B-C: ARG100C, ARG68B, ARG93B, ARG96B, ASN65B, ASP69B, GLN94B, GLY95B, LEU97C, LYS96C, VAL61B
• B-D: ALA108D, ALA70B, ALA77B, ALA78D, ALA82D, ALA90B, ALA98D, ARG100D, ARG68B, ARG73D, ARG79B, ARG80D, ARG87D, ARG93B, ARG93D, ASN65B, ASN85D, ASP69B, ASP86B, GLN94B, GLN96D, GLU75B, GLU77D, GLU94D, GLY105D, HIS76B, HIS83D, ILE90D, ILE95D, LEU101D, LEU102D, LEU103D, LEU81D, LYS109D, LYS78B, LYS86D, LYS92B, MET85B, PRO104D, SER92D, THR72B, THR74B, THR89D, THR91D, THR97D, TYR73B, TYR84D, TYR89B, VAL71B, VAL88B, VAL99D
• B-G: ALA104G, ALA114G, ARG100G, ARG40B, ARG41B, ARG82G, ARG96B, ASN111G, GLN105G, GLN113G, GLN94B, GLY100B, GLY106G, GLY107G, GLY42B, GLY43B, GLY95B, GLY99G, ILE103G, ILE112G, ILE63G, ILE88G, LEU109G, LEU84G, LEU91B, LEU97G, LEU98B, LEU98G, LYS45B, LYS92B, PHE101B, PHE62B, PRO110G, PRO81G, THR102G, THR97B, TYR99B, VAL101G, VAL108G, VAL115G, VAL44B, VAL88B
• B-H: ALA59H, ARG73H, ASN64H, ASN68H, ASP69H, GLU36H, GLU72H, GLY100B, GLY102B, GLY103B, GLY61H, ILE62H, ILE70H, LEU98B, LYS58H, LYS92B, MET85B, PHE101B, PHE66H, SER37H, SER57H, SER65H, THR97B, TYR89B, TYR99B, VAL67H, VAL88B
• C-D: ALA104C, ALA108D, ALA111D, ALA118D, ALA125D, ALA22C, ALA46C, ALA48C, ALA53C, ALA54C, ALA59D, ALA61C, ALA67C, ALA70C, ALA71C, ALA75D, ALA78D, ALA82D, ALA98D, ARG100C, ARG100D, ARG18C, ARG21C, ARG30C, ARG33C, ARG36C, ARG43C, ARG72C, ARG73D, ARG78C, ARG80D, ARG82C, ARG87D, ARG93D, ASN39C, ASN64D, ASN68D, ASN69C, ASN95C, ASP52D, ASP69D, ASP73C, ASP91C, GLN105C, GLN25C, GLN48D, GLN85C, GLN96D, GLU106D, GLU114D, GLU36D, GLU42C, GLU57C, GLU62C, GLU65C, GLU72D, GLU77D, GLU92C, GLU93C, GLU94D, GLY105D, GLY106C, GLY115D, GLY23C, GLY38C, GLY45C, GLY47C, GLY54D, GLY61D, GLY68C, GLY76D, GLY99C, HIS110D, HIS32C, HIS50D, HIS83C, HIS83D, ILE103C, ILE40D, ILE55D, ILE62D, ILE63C, ILE70D, ILE74D, ILE79C, ILE80C, ILE88C, ILE90D, ILE95D, LEU102D, LEU103D, LEU107D, LEU24C, LEU34C, LEU35C, LEU46D, LEU52C, LEU56C, LEU59C, LEU64C, LEU66C, LEU81D, LEU84C, LEU94C, LEU97C, LEU98C, LYS109D, LYS117D, LYS121D, LYS37C, LYS44D, LYS47D, LYS58D, LYS76C, LYS96C, PHE26C, PHE66D, PHE71D, PRO104D, PRO27C, PRO49C, PRO51D, PRO81C, SER113D, SER124D, SER19C, SER20C, SER37D, SER39D, SER41C, SER56D, SER57D, SER65D, SER79D, SER88D, SER92D, THR102C, THR116D, THR120D, THR123D, THR17C, THR53D, THR60C, THR77C, THR89D, THR91D, THR97D, TYR122D, TYR38D, TYR40C, TYR41D, TYR43D, TYR51C, TYR58C, VAL101C, VAL112D, VAL119D, VAL28C, VAL31C, VAL42D, VAL44C, VAL45D, VAL49D, VAL50C, VAL55C, VAL67D, VAL99D
• C-E: ALA100E, ALA104C, ALA93E, ALA97E, ALA98E, ARG100C, ARG52E, ARG82C, ARG89C, ASN111C, ASN74C, ASN95C, GLN105C, GLN113C, GLN55E, GLN85C, GLN95E, GLU107E, GLU50E, GLU96E, GLU99E, GLY106C, GLY107C, HIS104E, HIS59E, HIS83C, ILE103C, ILE112C, ILE51E, ILE80C, LEU109C, LEU111E, LEU114E, LEU135E, LEU48E, LEU54E, LEU60E, LEU61E, LEU86C, LEU92E, LYS49E, LYS53E, LYS56E, LYS64E, PHE101E, PRO110C, PRO81C, SER57E, THR102C, THR58E, TYR110E, VAL101C, VAL103E, VAL108C
• C-F: ALA104C, ARG100C, ARG40F, ARG41F, ARG89C, ARG93F, ARG96F, ASN111C, GLN105C, GLN113C, GLN85C, GLN94F, GLY100F, GLY106C, GLY107C, GLY42F, GLY43F, GLY95F, GLY99C, ILE103C, ILE112C, ILE63C, ILE88C, LEU109C, LEU84C, LEU91F, LEU97C, LEU98C, LEU98F, LYS45F, LYS92F, PHE101F, PRO110C, PRO81C, THR102C, THR97F, TYR99F, VAL101C, VAL108C, VAL44F
• C-G: ARG100C, ARG100G, ARG36C, ARG36G, ARG43C, ARG43G, ASN39C, ASN39G, GLU42C, GLU42G, GLY38C, GLY38G, LYS37C, LYS37G, SER41C, SER41G, TYR40C, TYR40G
• C-H: ALA82H, ARG36C, ARG80H, ARG87H, ASN39C, GLY38C, HIS83H, ILE90H, LEU34C, LYS37C, SER79H, SER88H, THR89H, TYR40C
• D-E: GLU96E, ILE62D, LEU60E, LEU92E, LYS58D, THR58E
• D-F: ALA59D, ARG73D, ASN64D, ASN68D, ASP69D, GLU36D, GLU72D, GLY100F, GLY102F, GLY103F, GLY61D, ILE62D, ILE70D, LEU98F, LYS58D, LYS92F, MET85F, PHE101F, PHE66D, SER37D, SER57D, SER65D, THR97F, TYR99F, VAL67D, VAL88F
• D-G: ARG33G, ARG36G, ARG80D, ARG87D, ASN39G, GLY38G, HIS83D, ILE90D, LEU34G, LEU35G, LYS37G, LYS86D, SER79D, SER88D, THR89D, TYR40G
• D-H: ALA75D, ARG73D, ARG80D, ARG80H, GLU36D, GLU72D, GLU72H, GLU77D, GLY76D, HIS83D, LYS86H, PHE71H, SER79D, TYR84D, TYR84H
• E-F: ALA100E, ALA109E, ALA34F, ALA39F, ALA70F, ALA71E, ALA84F, ALA88E, ALA90E, ALA90F, ALA93E, ALA97E, ALA98E, ARG118E, ARG130E, ARG133E, ARG36F, ARG37F, ARG40F, ARG41F, ARG46F, ARG52E, ARG56F, ARG63E, ARG68F, ARG69E, ARG72E, ARG79F, ARG96F, ASN26F, ASN65F, ASN85E, ASP108E, ASP125E, ASP25F, ASP69F, ASP86F, CYS75E, GLN127E, GLN28F, GLN55E, GLN87E, GLN89E, GLN94F, GLN95E, GLU107E, GLU50E, GLU53F, GLU54F, GLU64F, GLU73E, GLU75F, GLU96E, GLU99E, GLY100F, GLY102F, GLY103F, GLY134E, GLY29F, GLY42F, GLY43F, GLY49F, GLY57F, GLY95F, HIS104E, HIS59E, HIS76F, ILE27F, ILE30F, ILE35F, ILE47F, ILE51E, ILE51F, ILE62E, ILE67F, ILE74E, LEU102E, LEU105E, LEU111E, LEU114E, LEU121E, LEU135E, LEU38F, LEU48E, LEU50F, LEU54E, LEU59F, LEU60E, LEU61E, LEU63F, LEU65E, LEU70E, LEU91E, LEU91F, LEU92E, LEU94E, LEU98F, LYS124E, LYS32F, LYS45F, LYS49E, LYS53E, LYS56E, LYS60F, LYS64E, LYS77E, LYS78F, LYS80F, MET85F, PHE101E, PHE101F, PHE106E, PHE122E, PHE62F, PHE67E, PHE78E, PHE84E, PRO123E, PRO33F, PRO66E, SER48F, SER57E, SER68E, THR113E, THR120E, THR31F, THR55F, THR58E, THR72F, THR74F, THR81F, THR83F, THR97F, TRP86E, TYR110E, TYR52F, TYR73F, TYR99F, VAL103E, VAL119E, VAL126E, VAL44F, VAL58F, VAL61F, VAL66F, VAL71F, VAL76E, VAL82F, VAL87F, VAL88F
• E-G: ARG100G, ARG131E, ARG133E, GLN113G, GLY134E, GLY99G, ILE132E, LEU128E, LEU135E, LYS96G
• E-H: ARG100H, PHE78E
• F-G: ARG68F, ARG93F, ASN65F, ASP69F, GLN94F, LEU97G, LYS96G
• F-H: ALA108H, ALA70F, ALA77F, ALA78H, ALA82H, ALA90F, ALA98H, ARG100H, ARG68F, ARG73H, ARG79F, ARG80H, ARG87H, ARG93F, ARG93H, ASN65F, ASN85H, ASP69F, ASP86F, GLN96H, GLU75F, GLU77H, GLU94H, GLY105H, HIS76F, HIS83H, ILE67F, ILE90H, ILE95H, LEU101H, LEU102H, LEU103H, LEU81H, LYS78F, LYS86H, LYS92F, MET85F, PRO104H, SER92H, THR72F, THR74F, THR89H, THR91H, THR97H, TYR73F, TYR84H, TYR89F, VAL66F, VAL71F, VAL88F, VAL99H
• G-H: ALA104G, ALA108H, ALA111H, ALA118H, ALA125H, ALA22G, ALA46G, ALA48G, ALA53G, ALA54G, ALA59H, ALA61G, ALA67G, ALA70G, ALA71G, ALA75H, ALA78H, ALA82H, ALA98H, ARG100G, ARG100H, ARG18G, ARG21G, ARG30G, ARG33G, ARG36G, ARG43G, ARG72G, ARG73H, ARG78G, ARG80H, ARG82G, ARG87H, ARG93H, ASN39G, ASN64H, ASN68H, ASN69G, ASN95G, ASP52H, ASP69H, ASP73G, ASP91G, GLN105G, GLN25G, GLN48H, GLN85G, GLN96H, GLU106H, GLU114H, GLU36H, GLU42G, GLU57G, GLU62G, GLU65G, GLU72H, GLU77H, GLU92G, GLU93G, GLU94H, GLY105H, GLY106G, GLY115H, GLY23G, GLY38G, GLY45G, GLY47G, GLY54H, GLY61H, GLY68G, GLY76H, GLY99G, HIS110H, HIS32G, HIS50H, HIS83G, HIS83H, ILE103G, ILE40H, ILE55H, ILE62H, ILE63G, ILE70H, ILE74H, ILE79G, ILE80G, ILE88G, ILE90H, ILE95H, LEU101H, LEU102H, LEU103H, LEU107H, LEU24G, LEU34G, LEU35G, LEU46H, LEU52G, LEU56G, LEU59G, LEU64G, LEU66G, LEU81H, LEU84G, LEU94G, LEU97G, LEU98G, LYS109H, LYS117H, LYS121H, LYS37G, LYS44H, LYS47H, LYS58H, LYS76G, LYS96G, PHE26G, PHE66H, PHE71H, PRO104H, PRO27G, PRO49G, PRO51H, PRO81G, SER113H, SER124H, SER19G, SER20G, SER37H, SER39H, SER41G, SER56H, SER57H, SER65H, SER79H, SER88H, SER92H, THR102G, THR116H, THR120H, THR123H, THR17G, THR53H, THR60G, THR77G, THR89H, THR91H, THR97H, TYR122H, TYR38H, TYR40G, TYR41H, TYR43H, TYR51G, TYR58G, VAL101G, VAL112H, VAL119H, VAL28G, VAL31G, VAL42H, VAL44G, VAL45H, VAL49H, VAL50G, VAL55G, VAL67H, VAL99H