2BYU

negative stain em reconstruction of m.tuberculosis acr1(hsp 16.3) fitted with wheat shsp dimer

• Total interactions analyzed: 66
• Total true interactions: 36
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 106
  • Norm. En. per Res.: -8.6406
• Hub Node: C(7)

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	-248.1625	-175.4849	-491.942	-915.5894	106	38	0	16924	21	83	97
A-E	0.0	-3.4076	-0.2657	-3.6733	5	0	0	54	0	3	5
A-G	-21.5466	0.0	-96.7399	-118.2865	40	7	9	4217	0	0	1
A-I	-21.5466	0.0	-96.426	-117.9726	40	7	9	4204	0	0	1
A-J	0.0	0.0	-0.0916	-0.0916	4	0	0	32	0	4	1
A-K	0.0	0.0	-0.0085	-0.0085	2	0	0	1	0	0	0
B-E	-21.5466	0.0	-96.7408	-118.2874	40	7	9	4217	0	1	2
B-G	0.0	0.0	-0.0916	-0.0916	4	0	0	32	0	4	1
B-K	-19.5096	0.0	-84.33	-103.8396	38	3	7	3804	0	0	2
B-L	0.0	-5.1646	-1.19	-6.3545	6	0	0	131	0	5	4
C-D	-248.1625	-175.4849	-492.132	-915.7794	106	38	0	16943	21	83	97
C-E	0.0	0.0	-0.0085	-0.0085	2	0	0	1	0	0	0
C-F	-19.5096	0.0	-84.0333	-103.5429	38	3	7	3800	0	0	2
C-H	0.0	-5.251	-3.3355	-8.5865	6	0	0	208	0	4	6
C-I	0.0	-3.4076	-0.2657	-3.6733	5	0	0	54	0	3	5
C-J	-21.5466	0.0	-96.4584	-118.005	40	7	9	4204	0	1	2
C-L	0.0	0.0	-0.0085	-0.0085	2	0	0	1	0	0	0
D-F	0.0	-5.1646	-1.19	-6.3545	6	0	0	131	0	5	4
D-G	0.0	0.0	-0.0085	-0.0085	2	0	0	1	0	0	0
D-H	-19.5096	0.0	-84.0261	-103.5357	41	3	7	3796	0	5	4
D-K	0.0	-5.251	-3.3355	-8.5865	6	0	0	208	0	4	6
D-L	-19.5096	0.0	-84.3619	-103.8715	41	3	7	3800	0	5	4
E-F	-248.1625	-175.4849	-492.251	-915.8984	106	38	0	16935	21	83	97
E-J	0.0	-5.251	-3.3355	-8.5865	6	0	0	208	0	4	6
E-K	-21.5466	0.0	-96.3611	-117.9077	40	7	9	4197	0	0	1
F-I	0.0	0.0	-0.0085	-0.0085	2	0	0	1	0	0	0
F-J	-19.5096	0.0	-84.0987	-103.6083	41	3	7	3798	0	5	4
F-K	0.0	0.0	-0.0916	-0.0916	4	0	0	32	0	4	1
G-H	-248.1625	-175.4849	-492.251	-915.8984	106	38	0	16935	21	83	97
G-I	-21.5466	0.0	-96.3611	-117.9077	40	7	9	4197	0	0	1
G-L	0.0	-5.251	-3.3355	-8.5865	6	0	0	208	0	4	6
H-I	0.0	0.0	-0.0916	-0.0916	4	0	0	32	0	4	1
H-K	0.0	0.0	-0.0085	-0.0085	2	0	0	1	0	0	0
H-L	-19.5096	0.0	-84.0987	-103.6083	41	3	7	3798	0	5	4
I-J	-248.1625	-175.4849	-492.225	-915.8724	106	38	0	16926	21	83	97
K-L	-248.1625	-175.4849	-492.225	-915.8724	106	38	0	16926	21	83	97

Interface residues

• A-B: ALA44A, ALA44B, ALA54A, ALA54B, ALA59A, ALA59B, ARG101A, ARG101B, ARG108A, ARG108B, ARG109B, ARG45A, ARG45B, ARG85A, ARG85B, ARG98A, ARG98B, ASN127A, ASN127B, ASN43A, ASN43B, ASN93A, ASN93B, ASP47A, ASP47B, ASP60A, ASP60B, ASP91A, ASP91B, ASP94A, ASP94B, GLU100A, GLU100B, GLU126A, GLU126B, GLU50A, GLU50B, GLU53A, GLU53B, GLU88A, GLU88B, GLU90A, GLU90B, GLY104A, GLY128A, GLY128B, GLY63A, GLY63B, HIS55A, HIS55B, HIS97A, HIS97B, LEU113A, LEU113B, LEU125A, LEU125B, LEU130A, LEU130B, LEU61A, LEU61B, LYS136A, LYS136B, LYS49A, LYS49B, LYS58A, LYS58B, LYS65A, LYS65B, LYS66A, LYS66B, LYS87B, LYS89B, LYS92A, LYS92B, LYS95A, LYS95B, MET46A, MET46B, PHE110A, PHE110B, PHE57A, PHE57B, PRO52A, PRO52B, PRO62A, PRO62B, SER102A, SER102B, SER103A, SER103B, THR131A, THR131B, THR51A, THR51B, TRP48A, TRP48B, TRP96A, TRP96B, VAL129A, VAL129B, VAL56A, VAL56B, VAL64A, VAL64B, VAL99A, VAL99B
• A-E: ARG111E, ASP75E, HIS97A, LYS95A, VAL78E
• A-G: ALA116G, ALA123G, ALA146A, ASN127G, GLN148A, GLU119G, GLU120G, GLU126G, GLU67G, GLU68G, GLU72G, GLY124G, GLY151A, ILE147A, ILE149A, LEU112G, LEU125G, LEU130G, LEU61G, LEU79G, LYS117G, LYS122G, LYS65G, LYS66G, LYS70G, SER150A, SER82G, THR131G, THR133G, VAL118G, VAL121G, VAL129G, VAL132G, VAL134G, VAL64G, VAL69G, VAL71G, VAL73G, VAL80G, VAL81G
• A-I: ALA116A, ALA123A, ALA146I, ASN127A, GLN148I, GLU119A, GLU120A, GLU126A, GLU67A, GLU68A, GLU72A, GLY124A, GLY151I, ILE147I, ILE149I, LEU112A, LEU125A, LEU130A, LEU61A, LEU79A, LYS117A, LYS122A, LYS65A, LYS66A, LYS70A, SER150I, SER82A, THR131A, THR133A, VAL118A, VAL121A, VAL129A, VAL132A, VAL134A, VAL64A, VAL69A, VAL71A, VAL73A, VAL80A, VAL81A
• A-J: ARG111A, ASP75A, HIS97J, LYS95J
• A-K: ASN127A, GLY151K
• B-E: ALA116E, ALA123E, ALA146B, ASN127E, GLN148B, GLU119E, GLU120E, GLU126E, GLU67E, GLU68E, GLU72E, GLY124E, GLY151B, ILE147B, ILE149B, LEU112E, LEU125E, LEU130E, LEU61E, LEU79E, LYS117E, LYS122E, LYS65E, LYS66E, LYS70E, SER150B, SER82E, THR131E, THR133E, VAL118E, VAL121E, VAL129E, VAL132E, VAL134E, VAL64E, VAL69E, VAL71E, VAL73E, VAL80E, VAL81E
• B-G: ARG111G, ASP75G, HIS97B, LYS95B
• B-K: ALA123B, ALA146K, ASN127B, GLN148K, GLU119B, GLU120B, GLU126B, GLU67B, GLU68B, GLU72B, GLY124B, GLY151K, ILE147K, ILE149K, LEU112B, LEU125B, LEU130B, LEU61B, LEU79B, LYS122B, LYS65B, LYS66B, LYS70B, PHE106B, SER150K, SER82B, THR131B, THR133B, VAL118B, VAL121B, VAL132B, VAL134B, VAL64B, VAL69B, VAL71B, VAL73B, VAL80B, VAL81B
• B-L: ARG111B, ASN77B, ASP75B, HIS97L, LYS95L, VAL78B
• C-D: ALA44C, ALA44D, ALA54C, ALA54D, ALA59C, ALA59D, ARG101C, ARG101D, ARG108C, ARG108D, ARG109D, ARG45C, ARG45D, ARG85C, ARG85D, ARG98C, ARG98D, ASN127C, ASN127D, ASN43C, ASN43D, ASN93C, ASN93D, ASP47C, ASP47D, ASP60C, ASP60D, ASP91C, ASP91D, ASP94C, ASP94D, GLU100C, GLU100D, GLU126C, GLU126D, GLU50C, GLU50D, GLU53C, GLU53D, GLU88C, GLU88D, GLU90C, GLU90D, GLY104C, GLY128C, GLY128D, GLY63C, GLY63D, HIS55C, HIS55D, HIS97C, HIS97D, LEU113C, LEU113D, LEU125C, LEU125D, LEU130C, LEU130D, LEU61C, LEU61D, LYS136C, LYS136D, LYS49C, LYS49D, LYS58C, LYS58D, LYS65C, LYS65D, LYS66C, LYS66D, LYS87D, LYS89D, LYS92C, LYS92D, LYS95C, LYS95D, MET46C, MET46D, PHE110C, PHE110D, PHE57C, PHE57D, PRO52C, PRO52D, PRO62C, PRO62D, SER102C, SER102D, SER103C, SER103D, THR131C, THR131D, THR51C, THR51D, TRP48C, TRP48D, TRP96C, TRP96D, VAL129C, VAL129D, VAL56C, VAL56D, VAL64C, VAL64D, VAL99C, VAL99D
• C-E: ASN127E, GLY151C
• C-F: ALA123F, ALA146C, ASN127F, GLN148C, GLU119F, GLU120F, GLU126F, GLU67F, GLU68F, GLU72F, GLY124F, GLY151C, ILE147C, ILE149C, LEU112F, LEU125F, LEU130F, LEU61F, LEU79F, LYS122F, LYS65F, LYS66F, LYS70F, PHE106F, SER150C, SER82F, THR131F, THR133F, VAL118F, VAL121F, VAL132F, VAL134F, VAL64F, VAL69F, VAL71F, VAL73F, VAL80F, VAL81F
• C-H: ARG111H, ASN77H, ASP75H, HIS97C, LYS95C, VAL78H
• C-I: ARG111C, ASP75C, HIS97I, LYS95I, VAL78C
• C-J: ALA116C, ALA123C, ALA146J, ASN127C, GLN148J, GLU119C, GLU120C, GLU126C, GLU67C, GLU68C, GLU72C, GLY124C, GLY151J, ILE147J, ILE149J, LEU112C, LEU125C, LEU130C, LEU61C, LEU79C, LYS117C, LYS122C, LYS65C, LYS66C, LYS70C, SER150J, SER82C, THR131C, THR133C, VAL118C, VAL121C, VAL129C, VAL132C, VAL134C, VAL64C, VAL69C, VAL71C, VAL73C, VAL80C, VAL81C
• C-L: ASN127C, GLY151L
• D-F: ARG111F, ASN77F, ASP75F, HIS97D, LYS95D, VAL78F
• D-G: ASN127G, GLY151D
• D-H: ALA123H, ALA146D, ARG111H, ASN127H, GLN148D, GLU119H, GLU120H, GLU126H, GLU50D, GLU67H, GLU68H, GLU72H, GLY124H, GLY151D, ILE147D, ILE149D, LEU112H, LEU125H, LEU130H, LEU61H, LEU79H, LYS122H, LYS65H, LYS66H, LYS70H, PHE106H, SER150D, SER82H, THR131H, THR133H, TRP48D, VAL118H, VAL121H, VAL132H, VAL134H, VAL64H, VAL69H, VAL71H, VAL73H, VAL80H, VAL81H
• D-K: ARG111D, ASN77D, ASP75D, HIS97K, LYS95K, VAL78D
• D-L: ALA123D, ALA146L, ARG111D, ASN127D, GLN148L, GLU119D, GLU120D, GLU126D, GLU50L, GLU67D, GLU68D, GLU72D, GLY124D, GLY151L, ILE147L, ILE149L, LEU112D, LEU125D, LEU130D, LEU61D, LEU79D, LYS122D, LYS65D, LYS66D, LYS70D, PHE106D, SER150L, SER82D, THR131D, THR133D, TRP48L, VAL118D, VAL121D, VAL132D, VAL134D, VAL64D, VAL69D, VAL71D, VAL73D, VAL80D, VAL81D
• E-F: ALA44E, ALA44F, ALA54E, ALA54F, ALA59E, ALA59F, ARG101E, ARG101F, ARG108E, ARG108F, ARG109F, ARG45E, ARG45F, ARG85E, ARG85F, ARG98E, ARG98F, ASN127E, ASN127F, ASN43E, ASN43F, ASN93E, ASN93F, ASP47E, ASP47F, ASP60E, ASP60F, ASP91E, ASP91F, ASP94E, ASP94F, GLU100E, GLU100F, GLU126E, GLU126F, GLU50E, GLU50F, GLU53E, GLU53F, GLU88E, GLU88F, GLU90E, GLU90F, GLY104E, GLY128E, GLY128F, GLY63E, GLY63F, HIS55E, HIS55F, HIS97E, HIS97F, LEU113E, LEU113F, LEU125E, LEU125F, LEU130E, LEU130F, LEU61E, LEU61F, LYS136E, LYS136F, LYS49E, LYS49F, LYS58E, LYS58F, LYS65E, LYS65F, LYS66E, LYS66F, LYS87F, LYS89F, LYS92E, LYS92F, LYS95E, LYS95F, MET46E, MET46F, PHE110E, PHE110F, PHE57E, PHE57F, PRO52E, PRO52F, PRO62E, PRO62F, SER102E, SER102F, SER103E, SER103F, THR131E, THR131F, THR51E, THR51F, TRP48E, TRP48F, TRP96E, TRP96F, VAL129E, VAL129F, VAL56E, VAL56F, VAL64E, VAL64F, VAL99E, VAL99F
• E-J: ARG111J, ASN77J, ASP75J, HIS97E, LYS95E, VAL78J
• E-K: ALA116K, ALA123K, ALA146E, ASN127K, GLN148E, GLU119K, GLU120K, GLU126K, GLU67K, GLU68K, GLU72K, GLY124K, GLY151E, ILE147E, ILE149E, LEU112K, LEU125K, LEU130K, LEU61K, LEU79K, LYS117K, LYS122K, LYS65K, LYS66K, LYS70K, SER150E, SER82K, THR131K, THR133K, VAL118K, VAL121K, VAL129K, VAL132K, VAL134K, VAL64K, VAL69K, VAL71K, VAL73K, VAL80K, VAL81K
• F-I: ASN127I, GLY151F
• F-J: ALA123J, ALA146F, ARG111J, ASN127J, GLN148F, GLU119J, GLU120J, GLU126J, GLU50F, GLU67J, GLU68J, GLU72J, GLY124J, GLY151F, ILE147F, ILE149F, LEU112J, LEU125J, LEU130J, LEU61J, LEU79J, LYS122J, LYS65J, LYS66J, LYS70J, PHE106J, SER150F, SER82J, THR131J, THR133J, TRP48F, VAL118J, VAL121J, VAL132J, VAL134J, VAL64J, VAL69J, VAL71J, VAL73J, VAL80J, VAL81J
• F-K: ARG111K, ASP75K, HIS97F, LYS95F
• G-H: ALA44G, ALA44H, ALA54G, ALA54H, ALA59G, ALA59H, ARG101G, ARG101H, ARG108G, ARG108H, ARG109H, ARG45G, ARG45H, ARG85G, ARG85H, ARG98G, ARG98H, ASN127G, ASN127H, ASN43G, ASN43H, ASN93G, ASN93H, ASP47G, ASP47H, ASP60G, ASP60H, ASP91G, ASP91H, ASP94G, ASP94H, GLU100G, GLU100H, GLU126G, GLU126H, GLU50G, GLU50H, GLU53G, GLU53H, GLU88G, GLU88H, GLU90G, GLU90H, GLY104G, GLY128G, GLY128H, GLY63G, GLY63H, HIS55G, HIS55H, HIS97G, HIS97H, LEU113G, LEU113H, LEU125G, LEU125H, LEU130G, LEU130H, LEU61G, LEU61H, LYS136G, LYS136H, LYS49G, LYS49H, LYS58G, LYS58H, LYS65G, LYS65H, LYS66G, LYS66H, LYS87H, LYS89H, LYS92G, LYS92H, LYS95G, LYS95H, MET46G, MET46H, PHE110G, PHE110H, PHE57G, PHE57H, PRO52G, PRO52H, PRO62G, PRO62H, SER102G, SER102H, SER103G, SER103H, THR131G, THR131H, THR51G, THR51H, TRP48G, TRP48H, TRP96G, TRP96H, VAL129G, VAL129H, VAL56G, VAL56H, VAL64G, VAL64H, VAL99G, VAL99H
• G-I: ALA116I, ALA123I, ALA146G, ASN127I, GLN148G, GLU119I, GLU120I, GLU126I, GLU67I, GLU68I, GLU72I, GLY124I, GLY151G, ILE147G, ILE149G, LEU112I, LEU125I, LEU130I, LEU61I, LEU79I, LYS117I, LYS122I, LYS65I, LYS66I, LYS70I, SER150G, SER82I, THR131I, THR133I, VAL118I, VAL121I, VAL129I, VAL132I, VAL134I, VAL64I, VAL69I, VAL71I, VAL73I, VAL80I, VAL81I
• G-L: ARG111L, ASN77L, ASP75L, HIS97G, LYS95G, VAL78L
• H-I: ARG111I, ASP75I, HIS97H, LYS95H
• H-K: ASN127K, GLY151H
• H-L: ALA123L, ALA146H, ARG111L, ASN127L, GLN148H, GLU119L, GLU120L, GLU126L, GLU50H, GLU67L, GLU68L, GLU72L, GLY124L, GLY151H, ILE147H, ILE149H, LEU112L, LEU125L, LEU130L, LEU61L, LEU79L, LYS122L, LYS65L, LYS66L, LYS70L, PHE106L, SER150H, SER82L, THR131L, THR133L, TRP48H, VAL118L, VAL121L, VAL132L, VAL134L, VAL64L, VAL69L, VAL71L, VAL73L, VAL80L, VAL81L
• I-J: ALA44I, ALA44J, ALA54I, ALA54J, ALA59I, ALA59J, ARG101I, ARG101J, ARG108I, ARG108J, ARG109J, ARG45I, ARG45J, ARG85I, ARG85J, ARG98I, ARG98J, ASN127I, ASN127J, ASN43I, ASN43J, ASN93I, ASN93J, ASP47I, ASP47J, ASP60I, ASP60J, ASP91I, ASP91J, ASP94I, ASP94J, GLU100I, GLU100J, GLU126I, GLU126J, GLU50I, GLU50J, GLU53I, GLU53J, GLU88I, GLU88J, GLU90I, GLU90J, GLY104I, GLY128I, GLY128J, GLY63I, GLY63J, HIS55I, HIS55J, HIS97I, HIS97J, LEU113I, LEU113J, LEU125I, LEU125J, LEU130I, LEU130J, LEU61I, LEU61J, LYS136I, LYS136J, LYS49I, LYS49J, LYS58I, LYS58J, LYS65I, LYS65J, LYS66I, LYS66J, LYS87J, LYS89J, LYS92I, LYS92J, LYS95I, LYS95J, MET46I, MET46J, PHE110I, PHE110J, PHE57I, PHE57J, PRO52I, PRO52J, PRO62I, PRO62J, SER102I, SER102J, SER103I, SER103J, THR131I, THR131J, THR51I, THR51J, TRP48I, TRP48J, TRP96I, TRP96J, VAL129I, VAL129J, VAL56I, VAL56J, VAL64I, VAL64J, VAL99I, VAL99J
• K-L: ALA44K, ALA44L, ALA54K, ALA54L, ALA59K, ALA59L, ARG101K, ARG101L, ARG108K, ARG108L, ARG109L, ARG45K, ARG45L, ARG85K, ARG85L, ARG98K, ARG98L, ASN127K, ASN127L, ASN43K, ASN43L, ASN93K, ASN93L, ASP47K, ASP47L, ASP60K, ASP60L, ASP91K, ASP91L, ASP94K, ASP94L, GLU100K, GLU100L, GLU126K, GLU126L, GLU50K, GLU50L, GLU53K, GLU53L, GLU88K, GLU88L, GLU90K, GLU90L, GLY104K, GLY128K, GLY128L, GLY63K, GLY63L, HIS55K, HIS55L, HIS97K, HIS97L, LEU113K, LEU113L, LEU125K, LEU125L, LEU130K, LEU130L, LEU61K, LEU61L, LYS136K, LYS136L, LYS49K, LYS49L, LYS58K, LYS58L, LYS65K, LYS65L, LYS66K, LYS66L, LYS87L, LYS89L, LYS92K, LYS92L, LYS95K, LYS95L, MET46K, MET46L, PHE110K, PHE110L, PHE57K, PHE57L, PRO52K, PRO52L, PRO62K, PRO62L, SER102K, SER102L, SER103K, SER103L, THR131K, THR131L, THR51K, THR51L, TRP48K, TRP48L, TRP96K, TRP96L, VAL129K, VAL129L, VAL56K, VAL56L, VAL64K, VAL64L, VAL99K, VAL99L