3LJA

using soft x-rays for a detailed picture of divalent metal binding in the nucleosome

• Total interactions analyzed: 45
• Total true interactions: 23
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 158
  • Norm. En. per Res.: -5.692
• Hub Node: A(5)

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	-93.3456	-60.5485	-692.747	-846.6411	154	20	42	29775	1	58	63
A-C	0.0	0.0	-4.3036	-4.3036	14	0	0	267	0	3	7
A-E	-23.1335	-84.1165	-160.144	-267.394	64	4	8	6927	4	26	38
A-G	-41.8768	1.073	-132.555	-173.3588	70	5	5	6120	0	7	8
A-H	0.0	0.0	-0.0459	-0.0459	3	0	0	25	0	2	0
B-C	0.0	0.0	-0.3651	-0.3651	5	0	0	76	0	2	3
B-D	-18.1181	-26.7445	-135.012	-179.8746	51	4	1	4697	2	19	26
B-G	-44.218	18.3335	-98.6481	-124.5326	48	3	5	4198	0	0	6
B-H	-4.3068	-21.5982	-66.0559	-91.9609	30	0	2	2361	1	5	2
C-D	-113.7108	-33.4105	-726.702	-873.8233	172	21	48	30068	4	46	42
C-E	-31.8672	0.9554	-127.533	-158.4448	72	5	5	6046	0	7	8
C-F	-50.6895	6.1666	-90.2147	-134.7375	48	4	5	3909	0	0	6
C-G	-5.244	0.0	-27.5166	-32.7606	18	0	0	825	0	8	4
C-H	-3.9667	2.4706	-12.6611	-14.1572	14	0	0	387	0	0	8
D-E	0.0	0.0	-0.049	-0.049	4	0	0	27	0	2	0
D-F	-11.966	-19.1954	-63.9486	-95.11	30	2	2	2337	1	5	2
D-G	0.0	3.5141	-11.4069	-7.8928	14	2	0	444	0	0	8
D-H	0.0	-4.5348	-1.1427	-5.6774	15	0	0	251	0	11	9
E-F	-121.1207	-42.5494	-735.664	-899.3342	158	24	42	31067	2	64	76
E-G	0.0	0.0	-1.6088	-1.6088	14	0	0	147	0	3	8
F-G	0.0	0.0	-0.196	-0.196	5	0	0	54	0	2	3
F-H	-11.3556	-15.8176	-129.143	-156.3162	50	6	2	4690	2	19	25
G-H	-92.8219	-19.2084	-729.37	-841.4004	172	28	47	29726	6	43	44

Interface residues

• A-B: ALA102A, ALA111A, ALA33B, ALA38B, ALA47A, ALA69B, ALA75A, ALA83B, ALA88A, ALA89B, ALA91A, ALA95A, ALA98A, ARG116A, ARG128A, ARG131A, ARG134A, ARG35B, ARG36B, ARG39B, ARG40B, ARG42A, ARG45B, ARG49A, ARG52A, ARG53A, ARG55B, ARG63A, ARG67B, ARG69A, ARG72A, ARG78B, ARG83A, ARG95B, ASN108A, ASN25B, ASN64B, ASP106A, ASP123A, ASP24B, ASP68B, ASP77A, ASP81A, ASP85B, GLN125A, GLN27B, GLN55A, GLN68A, GLN76A, GLN85A, GLN93A, GLU105A, GLU133A, GLU50A, GLU52B, GLU53B, GLU59A, GLU63B, GLU73A, GLU74B, GLU94A, GLU97A, GLY102B, GLY28B, GLY41B, GLY42B, GLY44A, GLY48B, GLY56B, GLY99B, HIS75B, ILE112A, ILE119A, ILE124A, ILE26B, ILE29B, ILE34B, ILE46B, ILE50B, ILE51A, ILE62A, ILE66B, ILE74A, LEU100A, LEU103A, LEU109A, LEU37B, LEU48A, LEU49B, LEU58B, LEU60A, LEU61A, LEU62B, LEU65A, LEU70A, LEU82A, LEU90B, LEU92A, LEU97B, LYS122A, LYS31B, LYS44B, LYS56A, LYS59B, LYS77B, LYS79A, LYS79B, MET120A, MET84B, MET90A, PHE100B, PHE104A, PHE61B, PHE67A, PHE78A, PHE84A, PRO121A, PRO32B, PRO43A, PRO66A, SER47B, SER57A, SER86A, SER87A, SER96A, THR107A, THR118A, THR30B, THR45A, THR54B, THR58A, THR71B, THR73B, THR80A, THR80B, THR82B, THR96B, TYR51B, TYR54A, TYR98B, TYR99A, VAL101A, VAL117A, VAL43B, VAL46A, VAL57B, VAL60B, VAL65B, VAL70B, VAL71A, VAL81B, VAL86B, VAL87B, VAL89A
• A-C: ALA135A, ARG129A, ARG131A, ARG134A, ARG99C, ASN110C, ASN94C, GLN112C, GLU133A, GLU91C, GLY132A, GLY98C, ILE130A, LYS95C
• A-E: ALA102A, ALA102E, ALA111A, ALA111E, ALA114A, ALA114E, ALA127A, ALA127E, ALA135A, ALA135E, ARG116A, ARG116E, ARG128A, ARG128E, ARG129A, ARG129E, ARG131A, ARG131E, ARG134A, ASN108A, ASN108E, ASP106A, ASP106E, ASP123A, ASP123E, CYS110A, CYS110E, GLN125A, GLN125E, GLU105A, GLU105E, GLU133A, GLU133E, GLY132A, GLY132E, HIS113A, HIS113E, ILE112A, ILE112E, ILE119A, ILE119E, ILE124A, ILE124E, ILE130A, ILE130E, LEU103A, LEU103E, LEU109A, LEU109E, LEU126A, LEU126E, LYS115A, LYS115E, LYS122A, LYS122E, MET120A, MET120E, PHE104E, PRO121A, PRO121E, THR107A, THR107E, THR118A, THR118E
• A-G: ALA102A, ALA103G, ALA111A, ALA47A, ALA91A, ALA95A, ALA98A, ARG116A, ARG131A, ARG42A, ARG49A, ARG52A, ARG53A, ARG81G, ARG88G, ARG99G, ASN108A, ASN110G, ASN73G, GLN104G, GLN112G, GLN55A, GLN84G, GLN93A, GLU105A, GLU133A, GLU50A, GLU59A, GLU94A, GLU97A, GLY105G, GLY106G, GLY44A, HIS113A, HIS82G, ILE102G, ILE111G, ILE112A, ILE119A, ILE51A, ILE79G, LEU108G, LEU109A, LEU115G, LEU116G, LEU48A, LEU60A, LEU61A, LEU85G, LYS115A, LYS118G, LYS56A, MET90A, PRO109G, PRO117G, PRO80G, SER113G, SER57A, SER96A, THR101G, THR118A, THR45A, THR58A, TYR54A, TYR99A, VAL100G, VAL101A, VAL107G, VAL114G, VAL117A
• A-H: GLU94A, LYS54H, MET90A
• B-C: ARG67B, ARG92B, ASN64B, GLN93B, LYS95C
• B-D: ALA69B, ALA74D, ALA76B, ALA78D, ALA89B, ALA94D, ARG67B, ARG69D, ARG76D, ARG78B, ARG83D, ARG89D, ARG92B, ARG96D, ASN64B, ASN81D, ASP68B, ASP85B, GLN92D, GLN93B, GLU73D, GLU74B, GLU90D, GLY101D, HIS75B, HIS79D, ILE70D, ILE86D, ILE91D, LEU77D, LEU97D, LEU98D, LEU99D, LYS105D, LYS77B, LYS82D, LYS91B, MET84B, PRO100D, SER88D, THR71B, THR73B, THR85D, THR87D, THR93D, TYR72B, TYR80D, TYR88B, VAL70B, VAL87B, VAL95D
• B-G: ALA103G, ARG39B, ARG40B, ARG45B, ARG81G, ARG88G, ARG95B, ARG99G, ASN110G, GLN104G, GLN112G, GLN93B, GLY105G, GLY106G, GLY41B, GLY42B, GLY94B, GLY98G, GLY99B, ILE102G, ILE111G, ILE62G, LEU108G, LEU115G, LEU116G, LEU37B, LEU83G, LEU90B, LEU96G, LEU97B, LEU97G, LYS118G, LYS44B, LYS91B, PHE100B, PHE61B, PRO109G, PRO117G, PRO80G, SER113G, THR101G, THR96B, TYR98B, VAL100G, VAL107G, VAL114G, VAL43B, VAL87G
• B-H: ALA55H, ARG69H, ASN60H, ASN64H, ASP65H, GLU32H, GLU68H, GLY101B, GLY102B, GLY99B, ILE58H, LEU97B, LYS31H, LYS54H, LYS91B, MET56H, MET59H, MET84B, PHE100B, PHE62H, SER33H, SER53H, SER57H, SER61H, THR96B, TYR88B, TYR98B, VAL63H, VAL66H, VAL87B
• C-D: ALA103C, ALA104D, ALA107D, ALA114D, ALA121D, ALA21C, ALA35D, ALA40C, ALA45C, ALA47C, ALA52C, ALA53C, ALA55D, ALA60C, ALA66C, ALA69C, ALA70C, ALA71D, ALA74D, ALA78D, ALA94D, ARG17C, ARG20C, ARG29C, ARG30D, ARG32C, ARG35C, ARG42C, ARG69D, ARG71C, ARG76D, ARG77C, ARG81C, ARG83D, ARG89D, ARG96D, ARG99C, ASN38C, ASN60D, ASN64D, ASN68C, ASN94C, ASP48D, ASP65D, ASP90C, GLN104C, GLN24C, GLN44D, GLN84C, GLN92D, GLU102D, GLU110D, GLU32D, GLU41C, GLU56C, GLU61C, GLU64C, GLU68D, GLU73D, GLU90D, GLU91C, GLU92C, GLY101D, GLY105C, GLY111D, GLY22C, GLY37C, GLY44C, GLY46C, GLY50D, GLY67C, GLY72D, GLY98C, HIS106D, HIS31C, HIS46D, HIS79D, HIS82C, ILE102C, ILE36D, ILE51D, ILE58D, ILE62C, ILE70D, ILE78C, ILE79C, ILE86D, ILE91D, LEU103D, LEU23C, LEU33C, LEU34C, LEU42D, LEU51C, LEU55C, LEU58C, LEU63C, LEU65C, LEU83C, LEU93C, LEU96C, LEU97C, LEU97D, LEU98D, LEU99D, LYS105D, LYS113D, LYS117D, LYS122D, LYS15C, LYS31D, LYS36C, LYS40D, LYS43D, LYS54D, LYS75C, LYS95C, MET56D, MET59D, PHE25C, PHE62D, PHE67D, PRO100D, PRO26C, PRO47D, PRO48C, PRO80C, SER109D, SER120D, SER18C, SER19C, SER33D, SER52D, SER53D, SER57D, SER61D, SER75D, SER84D, SER88D, THR101C, THR112D, THR116D, THR119D, THR16C, THR49D, THR59C, THR76C, THR85D, THR87D, THR93D, TYR118D, TYR34D, TYR37D, TYR39C, TYR39D, TYR50C, TYR57C, VAL100C, VAL108D, VAL115D, VAL27C, VAL30C, VAL38D, VAL41D, VAL43C, VAL45D, VAL49C, VAL54C, VAL63D, VAL66D, VAL87C, VAL95D
• C-E: ALA102E, ALA103C, ALA111E, ALA47E, ALA91E, ALA95E, ALA98E, ARG116E, ARG131E, ARG42E, ARG49E, ARG52E, ARG53E, ARG81C, ARG88C, ARG99C, ASN108E, ASN110C, ASN73C, GLN104C, GLN112C, GLN55E, GLN84C, GLN93E, GLU105E, GLU50E, GLU59E, GLU94E, GLU97E, GLY105C, GLY106C, GLY44E, HIS113E, HIS82C, ILE102C, ILE111C, ILE112E, ILE119E, ILE51E, ILE79C, LEU108C, LEU109E, LEU115C, LEU116C, LEU48E, LEU60E, LEU61E, LEU85C, LYS115E, LYS118C, LYS56E, LYS64E, LYS75C, MET90E, PRO109C, PRO117C, PRO43E, PRO80C, SER113C, SER57E, SER96E, THR101C, THR118E, THR45E, THR58E, TYR54E, TYR99E, VAL100C, VAL101E, VAL107C, VAL114C, VAL117E
• C-F: ALA103C, ARG39F, ARG40F, ARG45F, ARG81C, ARG88C, ARG95F, ARG99C, ASN110C, GLN104C, GLN112C, GLN84C, GLN93F, GLY105C, GLY106C, GLY41F, GLY42F, GLY94F, GLY98C, GLY99F, ILE102C, ILE111C, ILE62C, LEU108C, LEU115C, LEU116C, LEU37F, LEU83C, LEU90F, LEU96C, LEU97C, LEU97F, LYS118C, LYS44F, LYS91F, PHE100F, PRO109C, PRO117C, PRO80C, SER113C, THR101C, THR96F, TYR98F, VAL100C, VAL107C, VAL114C, VAL43F, VAL87C
• C-G: ALA40C, ALA40G, ARG35C, ARG35G, ARG42C, ARG42G, ARG99C, ARG99G, ASN38C, ASN38G, GLU41C, GLU41G, GLY37C, GLY37G, LYS36C, LYS36G, TYR39C, TYR39G
• C-H: ALA78H, ARG35C, ARG76H, ARG83H, ASN38C, GLY37C, HIS79H, ILE86H, LEU33C, LYS36C, LYS82H, SER75H, SER84H, TYR39C
• D-E: GLU94E, LEU60E, LYS54D, MET90E
• D-F: ALA55D, ARG69D, ASN60D, ASN64D, ASP65D, GLU68D, GLY101F, GLY102F, GLY99F, ILE58D, LEU97F, LYS31D, LYS54D, LYS91F, MET56D, MET59D, MET84F, PHE100F, PHE62D, SER33D, SER53D, SER57D, SER61D, THR96F, TYR34D, TYR88F, TYR98F, VAL63D, VAL66D, VAL87F
• D-G: ALA78D, ARG35G, ARG76D, ARG83D, ASN38G, GLY37G, HIS79D, ILE86D, LEU33G, LYS36G, LYS82D, SER75D, SER84D, TYR39G
• D-H: ARG30D, ARG30H, ARG76D, ARG76H, GLU68D, GLU68H, HIS79D, LYS31D, LYS31H, LYS82D, LYS82H, THR29D, THR29H, TYR80D, TYR80H
• E-F: ALA102E, ALA111E, ALA127E, ALA33F, ALA38F, ALA47E, ALA69F, ALA75E, ALA83F, ALA88E, ALA89F, ALA91E, ALA95E, ALA98E, ARG116E, ARG128E, ARG131E, ARG134E, ARG17F, ARG19F, ARG23F, ARG35F, ARG36F, ARG39F, ARG40F, ARG45F, ARG49E, ARG52E, ARG53E, ARG55F, ARG63E, ARG67F, ARG69E, ARG72E, ARG78F, ARG83E, ARG95F, ASN108E, ASN25F, ASN64F, ASP106E, ASP123E, ASP24F, ASP68F, ASP77E, ASP81E, ASP85F, GLN125E, GLN27F, GLN55E, GLN68E, GLN76E, GLN85E, GLN93E, GLU105E, GLU133E, GLU50E, GLU52F, GLU53F, GLU59E, GLU63F, GLU73E, GLU74F, GLU94E, GLU97E, GLY101F, GLY28F, GLY41F, GLY42F, GLY44E, GLY48F, GLY56F, GLY99F, ILE112E, ILE119E, ILE124E, ILE26F, ILE29F, ILE34F, ILE46F, ILE50F, ILE51E, ILE62E, ILE66F, ILE74E, LEU100E, LEU103E, LEU109E, LEU22F, LEU37F, LEU48E, LEU49F, LEU58F, LEU60E, LEU61E, LEU62F, LEU65E, LEU70E, LEU82E, LEU90F, LEU92E, LEU97F, LYS122E, LYS20F, LYS44F, LYS56E, LYS59F, LYS77F, LYS79E, LYS79F, MET120E, MET84F, MET90E, PHE100F, PHE104E, PHE61F, PHE67E, PHE78E, PHE84E, PRO121E, PRO32F, PRO43E, PRO66E, SER47F, SER57E, SER86E, SER87E, SER96E, THR107E, THR118E, THR30F, THR45E, THR54F, THR58E, THR71F, THR73F, THR80E, THR80F, THR82F, THR96F, TYR51F, TYR54E, TYR98F, TYR99E, VAL101E, VAL117E, VAL21F, VAL43F, VAL46E, VAL57F, VAL60F, VAL65F, VAL70F, VAL71E, VAL81F, VAL86F, VAL87F, VAL89E
• E-G: ALA135E, ARG129E, ARG131E, ARG134E, ARG99G, ASN110G, ASN94G, GLN112G, GLU133E, GLU91G, GLY132E, GLY98G, ILE130E, LYS95G
• F-G: ARG67F, ARG92F, ASN64F, GLN93F, LYS95G
• F-H: ALA69F, ALA74H, ALA76F, ALA78H, ALA89F, ALA94H, ARG67F, ARG69H, ARG76H, ARG78F, ARG83H, ARG89H, ARG92F, ARG96H, ASN64F, ASN81H, ASP68F, ASP85F, GLN92H, GLN93F, GLU73H, GLU74F, GLU90H, GLY101H, GLY102F, HIS75F, HIS79H, ILE86H, ILE91H, LEU77H, LEU97H, LEU98H, LEU99H, LYS77F, LYS82H, LYS91F, MET84F, PRO100H, SER88H, THR71F, THR73F, THR85H, THR87H, THR93H, TYR72F, TYR80H, TYR88F, VAL70F, VAL87F, VAL95H
• G-H: ALA103G, ALA104H, ALA107H, ALA114H, ALA121H, ALA14G, ALA21G, ALA35H, ALA40G, ALA45G, ALA47G, ALA52G, ALA53G, ALA55H, ALA60G, ALA66G, ALA69G, ALA70G, ALA71H, ALA74H, ALA78H, ALA94H, ARG17G, ARG20G, ARG29G, ARG30H, ARG32G, ARG35G, ARG42G, ARG69H, ARG71G, ARG76H, ARG77G, ARG81G, ARG83H, ARG89H, ARG96H, ARG99G, ASN38G, ASN60H, ASN64H, ASN68G, ASN94G, ASP48H, ASP65H, ASP90G, GLN104G, GLN24G, GLN44H, GLN84G, GLN92H, GLU102H, GLU110H, GLU32H, GLU41G, GLU56G, GLU61G, GLU64G, GLU68H, GLU73H, GLU90H, GLU91G, GLU92G, GLY101H, GLY105G, GLY111H, GLY22G, GLY28G, GLY37G, GLY44G, GLY46G, GLY50H, GLY67G, GLY72H, GLY98G, HIS106H, HIS31G, HIS46H, HIS79H, HIS82G, ILE102G, ILE36H, ILE51H, ILE58H, ILE62G, ILE70H, ILE78G, ILE79G, ILE86H, ILE91H, LEU103H, LEU23G, LEU33G, LEU34G, LEU42H, LEU51G, LEU55G, LEU58G, LEU63G, LEU65G, LEU83G, LEU93G, LEU96G, LEU97G, LEU98H, LEU99H, LYS105H, LYS113H, LYS117H, LYS122H, LYS15G, LYS31H, LYS36G, LYS40H, LYS43H, LYS54H, LYS75G, LYS95G, MET56H, MET59H, PHE25G, PHE62H, PHE67H, PRO100H, PRO26G, PRO48G, PRO80G, SER109H, SER120H, SER18G, SER19G, SER33H, SER52H, SER53H, SER57H, SER61H, SER75H, SER84H, SER88H, THR101G, THR112H, THR116H, THR119H, THR16G, THR49H, THR59G, THR76G, THR85H, THR87H, THR93H, TYR118H, TYR34H, TYR37H, TYR39G, TYR39H, TYR50G, TYR57G, VAL100G, VAL108H, VAL115H, VAL27G, VAL30G, VAL38H, VAL41H, VAL43G, VAL45H, VAL49G, VAL54G, VAL63H, VAL66H, VAL87G, VAL95H