2TUN

conformational changes in the (ala-84-val) mutant of tumor necrosis factor

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 112
  • Norm. En. per Res.: -2.8517
• Hub Node: A(4)

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	-51.046	-10.2525	-269.186	-330.4845	122	33	10	13399	1	16	15
A-C	-10.09	27.7265	-230.406	-212.7695	111	17	8	11346	0	16	15
A-D	-32.7817	-3.663	-184.196	-220.6407	86	17	0	7845	3	30	17
A-E	0.0	0.0	-0.016	-0.016	4	0	0	5	0	2	2
B-C	-27.6836	-15.8549	-303.153	-346.6915	124	23	8	13217	0	15	13
B-D	0.0	0.0	-0.0148	-0.0148	3	0	0	3	0	1	2
D-E	-30.8646	-5.8277	-287.417	-324.1092	122	27	11	13412	0	16	13
D-F	-29.4851	-5.6479	-280.02	-315.153	116	23	11	12006	0	14	13
E-F	-44.1559	2.999	-278.239	-319.3959	112	35	10	12188	0	12	13

Interface residues

• A-B: ALA109B, ALA111B, ALA145B, ALA14B, ALA156A, ALA156B, ALA33B, ALA35B, ALA38B, ALA96A, ARG103A, ARG103B, ARG32B, ARG82A, ASN34B, ASN39B, ASN92A, ASP10B, CYS101A, CYS101B, CYS69B, GLN102A, GLN102B, GLN125A, GLN149B, GLN61B, GLN67B, GLU104A, GLU104B, GLU107B, GLU116A, GLU116B, GLU127A, GLU146B, GLU53A, GLY108B, GLY121A, GLY121B, GLY122A, GLY148B, GLY153B, GLY54A, GLY66B, GLY68B, HIS15B, HIS73A, HIS78A, ILE118A, ILE118B, ILE154B, ILE155A, ILE155B, ILE58A, ILE80A, ILE83A, ILE97A, LEU120A, LEU120B, LEU126A, LEU143B, LEU157A, LEU157B, LEU36B, LEU37B, LEU55A, LEU57A, LEU57B, LEU63B, LEU75A, LEU76A, LEU93A, LEU94A, LYS112B, LYS11A, LYS11B, LYS65B, LYS90A, LYS98A, LYS98B, PHE124A, PHE152B, PHE64B, PRO100A, PRO100B, PRO106B, PRO113B, PRO117A, PRO117B, PRO12B, PRO70B, PRO8B, SER147B, SER52A, SER60A, SER60B, SER71A, SER81A, SER95A, SER99A, SER9B, THR105B, THR72A, THR77A, THR79A, THR7B, THR89A, TRP114B, TYR115B, TYR119A, TYR119B, TYR151B, TYR56A, TYR59A, TYR59B, TYR87A, VAL123A, VAL13B, VAL150B, VAL17B, VAL74A, VAL84A, VAL91A
• A-C: ALA109A, ALA111A, ALA145A, ALA14A, ALA156A, ALA156C, ALA33A, ALA35A, ALA38A, ALA96C, ARG103A, ARG103C, ARG82C, ASN34A, ASN92C, CYS101A, CYS101C, CYS69A, GLN102A, GLN102C, GLN125C, GLN149A, GLN61A, GLN61C, GLU104A, GLU104C, GLU110A, GLU116A, GLU116C, GLU127C, GLU146A, GLU53C, GLY108A, GLY121A, GLY121C, GLY122C, GLY148A, GLY153A, GLY54C, GLY66A, GLY68A, HIS15A, HIS73C, HIS78C, ILE118A, ILE118C, ILE154A, ILE155A, ILE155C, ILE58C, ILE80C, ILE97C, LEU120A, LEU120C, LEU126C, LEU132C, LEU143A, LEU157A, LEU157C, LEU36A, LEU55C, LEU57A, LEU57C, LEU63A, LEU75C, LEU76C, LEU93C, LEU94C, LYS112A, LYS11A, LYS11C, LYS65A, LYS98A, LYS98C, PHE124C, PHE152A, PHE64A, PRO100A, PRO100C, PRO106A, PRO113A, PRO117A, PRO117C, PRO12A, PRO70A, PRO8A, SER147A, SER52C, SER60A, SER95C, SER99C, SER9A, THR105A, THR72C, THR77C, THR79C, THR7A, TRP114A, TYR115A, TYR119A, TYR119C, TYR151A, TYR56C, TYR59A, TYR59C, VAL123C, VAL13A, VAL150A, VAL16A, VAL17A, VAL91C
• A-D: ALA134A, ALA134D, ALA22A, ALA22D, ARG103D, ARG131A, ARG131D, ARG138A, ARG138D, ARG31A, ARG31D, ARG44A, ARG44D, ASN137A, ASN137D, ASN19A, ASN19D, ASN30A, ASN46A, ASN46D, ASN92A, ASN92D, ASP140A, ASP140D, ASP45A, ASP45D, GLN21A, GLN21D, GLN25A, GLN25D, GLN27A, GLN27D, GLN47A, GLN47D, GLU107A, GLU135A, GLU135D, GLU23A, GLU23D, GLU42A, GLY24A, GLY24D, HIS78A, HIS78D, ILE136A, ILE136D, ILE80A, ILE83A, ILE83D, LEU142A, LEU142D, LEU26A, LEU26D, LEU29A, LEU29D, LEU43A, LEU43D, LEU76A, LYS90A, LYS90D, PRO139A, PRO139D, PRO20A, PRO20D, PRO70A, PRO70D, SER133A, SER133D, SER71A, SER71D, SER81A, THR105A, THR105D, THR72A, THR72D, THR77A, THR77D, THR79A, THR79D, THR89A, THR89D, TRP28A, TRP28D, TYR141A, TYR141D, VAL74D
• A-E: ALA109E, GLU107A, GLY108E, LYS112E
• B-C: ALA109C, ALA111C, ALA145C, ALA14C, ALA156B, ALA156C, ALA33C, ALA35C, ALA38C, ALA96B, ARG103B, ARG103C, ARG32C, ARG82B, ASN34C, ASN39C, ASN92B, ASP10C, ASP130B, CYS101B, CYS101C, CYS69C, GLN102B, GLN102C, GLN125B, GLN149C, GLN61B, GLN61C, GLN67C, GLU104B, GLU104C, GLU107C, GLU110C, GLU116B, GLU116C, GLU127B, GLU146C, GLU53B, GLY108C, GLY121B, GLY121C, GLY122B, GLY148C, GLY153C, GLY54B, GLY66C, GLY68C, HIS15C, HIS73B, HIS78B, ILE118B, ILE118C, ILE154C, ILE155B, ILE155C, ILE58B, ILE80B, ILE97B, LEU120B, LEU120C, LEU126B, LEU143C, LEU157B, LEU157C, LEU36C, LEU37C, LEU55B, LEU57B, LEU57C, LEU63C, LEU75B, LEU76B, LEU93B, LEU94B, LYS112C, LYS11B, LYS11C, LYS65C, LYS98B, LYS98C, PHE124B, PHE152C, PHE64C, PRO100B, PRO100C, PRO106C, PRO113C, PRO117B, PRO117C, PRO12C, PRO70B, PRO70C, PRO8C, SER147C, SER60B, SER60C, SER71B, SER81B, SER95B, SER99B, SER9C, THR105C, THR72B, THR77B, THR79B, THR7C, TRP114C, TYR115C, TYR119B, TYR119C, TYR151C, TYR56B, TYR59B, TYR59C, VAL123B, VAL123C, VAL13C, VAL150C, VAL16C, VAL17C, VAL41C, VAL74B, VAL84B, VAL91B
• B-D: ALA109B, GLU107D, GLY108B
• D-E: ALA109E, ALA111E, ALA145E, ALA14E, ALA156D, ALA156E, ALA33E, ALA35E, ALA38E, ALA96D, ARG103D, ARG103E, ARG32E, ARG82D, ASN34E, ASN39E, ASN92D, ASP10E, CYS101D, CYS101E, CYS69E, GLN102D, GLN102E, GLN125D, GLN149E, GLN61E, GLN67E, GLU104D, GLU104E, GLU107E, GLU110E, GLU116D, GLU116E, GLU127D, GLU146E, GLU53D, GLY108E, GLY121D, GLY121E, GLY122D, GLY148E, GLY153E, GLY54D, GLY66E, GLY68E, HIS15E, HIS73D, HIS78D, ILE118D, ILE118E, ILE154E, ILE155D, ILE155E, ILE58D, ILE80D, ILE83D, ILE97D, LEU120D, LEU120E, LEU126D, LEU143E, LEU157D, LEU157E, LEU36E, LEU37E, LEU55D, LEU57D, LEU57E, LEU63E, LEU75D, LEU76D, LEU93D, LEU94D, LYS112E, LYS11D, LYS11E, LYS65E, LYS90D, LYS98D, LYS98E, PHE124D, PHE152E, PHE64E, PRO100D, PRO100E, PRO106E, PRO113E, PRO117D, PRO117E, PRO12E, PRO70E, PRO8E, SER147E, SER52D, SER60D, SER60E, SER71D, SER81D, SER95D, SER99D, SER9E, THR105E, THR72D, THR77D, THR79D, THR7E, THR89D, TRP114E, TYR115E, TYR119D, TYR119E, TYR151E, TYR56D, TYR59D, TYR59E, TYR87D, VAL123D, VAL13E, VAL150E, VAL17E, VAL84D, VAL91D
• D-F: ALA109D, ALA111D, ALA145D, ALA14D, ALA156D, ALA156F, ALA33D, ALA35D, ALA38D, ALA96F, ARG103F, ARG32D, ARG82F, ASN34D, ASN39D, ASN92F, ASP10D, ASP130F, CYS101D, CYS101F, CYS69D, GLN102D, GLN102F, GLN125F, GLN149D, GLN61D, GLN61F, GLN67D, GLU104D, GLU104F, GLU110D, GLU116D, GLU116F, GLU127F, GLU146D, GLU53F, GLY108D, GLY121D, GLY121F, GLY122F, GLY148D, GLY153D, GLY54F, GLY66D, GLY68D, HIS15D, HIS73F, HIS78F, ILE118D, ILE118F, ILE154D, ILE155D, ILE155F, ILE58D, ILE58F, ILE80F, ILE97F, LEU120D, LEU120F, LEU126F, LEU143D, LEU157D, LEU157F, LEU36D, LEU55D, LEU55F, LEU57D, LEU57F, LEU63D, LEU75F, LEU76F, LEU93F, LEU94F, LYS112D, LYS11D, LYS11F, LYS65D, LYS98D, LYS98F, PHE124F, PHE152D, PHE64D, PRO100D, PRO100F, PRO106D, PRO113D, PRO117D, PRO117F, PRO12D, PRO8D, SER147D, SER60D, SER60F, SER95F, SER99F, SER9D, THR105D, THR72F, THR77F, THR79F, THR7D, TRP114D, TYR115D, TYR119D, TYR119F, TYR151D, TYR56D, TYR56F, TYR59D, TYR59F, TYR87F, VAL123F, VAL13D, VAL150D, VAL17D, VAL91F
• E-F: ALA109F, ALA111F, ALA145F, ALA14F, ALA156E, ALA156F, ALA33F, ALA35F, ALA38F, ALA96E, ARG103E, ARG82E, ASN34F, ASN39F, ASN92E, ASP10F, CYS101E, CYS101F, CYS69F, GLN102E, GLN102F, GLN125E, GLN149F, GLN61F, GLN67F, GLU104E, GLU104F, GLU116E, GLU116F, GLU146F, GLU53E, GLY121E, GLY121F, GLY122E, GLY148F, GLY153F, GLY54E, GLY66F, GLY68F, HIS15F, HIS73E, HIS78E, ILE118E, ILE118F, ILE154F, ILE155E, ILE155F, ILE58E, ILE80E, ILE97E, LEU120E, LEU120F, LEU126E, LEU143F, LEU157E, LEU157F, LEU36F, LEU37F, LEU55E, LEU57E, LEU57F, LEU63F, LEU75E, LEU76E, LEU93E, LEU94E, LYS112F, LYS11E, LYS11F, LYS65F, LYS98E, LYS98F, PHE124E, PHE144F, PHE64F, PRO100E, PRO100F, PRO106F, PRO113F, PRO117E, PRO117F, PRO12F, PRO8F, SER147F, SER60E, SER60F, SER71E, SER81E, SER95E, SER99E, SER9F, THR105E, THR105F, THR72E, THR77E, THR79E, THR7F, TRP114F, TYR115F, TYR119E, TYR119F, TYR151F, TYR56E, TYR59E, TYR59F, VAL123E, VAL13F, VAL150F, VAL16F, VAL17F, VAL62F, VAL91E