5CHA

the refinement and the structure of the dimer of alpha- *chymotrypsin at 1.67-*angstroms resolution

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 177
  • Norm. En. per Res.: -6.956
• Hub Node: B(3)

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	0.0	0.0	732.33	732.33	31	3	1	3336	0	0	0
A-C	-10.2408	0.0	-21.9202	-32.161	16	1	1	987	0	0	0
B-C	-283.2544	-30.4122	-917.547	-1231.2136	177	50	27	34155	2	20	18
B-F	0.0	0.5371	-77.8035	-77.2664	56	0	2	3117	0	10	9
B-G	-18.3869	10.6684	-53.5275	-61.246	50	4	2	2312	0	2	3
C-F	-23.5122	8.3347	-55.8593	-71.0368	50	3	2	2225	0	3	3
C-G	0.0	0.0	-35.5198	-35.5198	35	3	0	1923	0	0	0
E-F	-11.9833	0.0	493.257	481.2737	31	11	1	3467	0	0	0
E-G	-8.5002	0.0	-26.5004	-35.0006	17	1	1	1042	0	0	0
F-G	-276.0176	-37.7463	-159.724	-473.4879	177	54	27	33986	2	20	16

Interface residues

• A-B: ALA120B, ALA22B, ALA5A, ASN48B, CYS122B, CYS1A, GLN116B, GLN7A, GLY25B, GLY2A, ILE47B, ILE6A, LEU123B, LEU46B, PHE114B, PRO24B, PRO28B, PRO4A, PRO8A, SER115B, SER119B, SER26B, THR117B, THR139B, TRP27B, TRP29B, VAL118B, VAL121B, VAL137B, VAL23B, VAL3A
• A-C: ALA206C, ASN204C, CYS1A, GLN157C, GLN7A, GLY205C, GLY2A, LEU209C, LYS202C, LYS203C, PRO4A, PRO8A, THR208C, TRP207C, VAL200C, VAL3A
• B-C: ALA120B, ALA126B, ALA131B, ALA132B, ALA149C, ALA158C, ALA179C, ALA183C, ALA206C, ALA229C, ALA22B, ALA233C, ALA243C, ALA244C, ALA55B, ALA56B, ARG145B, ARG154C, ARG230C, ASN100B, ASN101B, ASN150C, ASN165C, ASN167C, ASN18B, ASN204C, ASN236C, ASN245C, ASN48B, ASN50B, ASN91B, ASN95B, ASP102B, ASP128B, ASP129B, ASP153C, ASP178C, ASP194C, ASP72B, CYS122B, CYS136B, CYS182C, CYS191C, CYS201C, CYS220C, CYS42B, CYS58B, GLN156C, GLN157C, GLN239C, GLN240C, GLN30B, GLN73B, GLU20B, GLU21B, GLU70B, GLY133B, GLY140B, GLY142B, GLY184C, GLY187C, GLY193C, GLY196C, GLY197C, GLY19B, GLY205C, GLY211C, GLY216C, GLY226C, GLY25B, GLY43B, GLY44B, GLY74B, HIS40B, HIS57B, ILE103B, ILE16B, ILE176C, ILE181C, ILE212C, ILE47B, ILE99B, LEU105B, LEU106B, LEU123B, LEU143B, LEU155C, LEU160C, LEU162C, LEU163C, LEU199C, LEU209C, LEU234C, LEU242C, LEU33B, LEU46B, LEU97B, LYS107B, LYS175C, LYS177C, LYS202C, LYS203C, LYS87B, LYS90B, LYS93B, MET180C, MET192C, PHE130B, PHE39B, PHE41B, PHE71B, PHE89B, PRO124B, PRO152C, PRO161C, PRO198C, PRO24B, PRO28B, SER125B, SER127B, SER159C, SER164C, SER186C, SER189C, SER190C, SER195C, SER214C, SER217C, SER218C, SER221C, SER26B, SER32B, SER45B, SER75B, SER92B, THR104B, THR134B, THR135B, THR138B, THR139B, THR144B, THR151C, THR166C, THR208C, THR219C, THR222C, THR232C, THR241C, THR54B, THR98B, TRP141B, TRP207C, TRP215C, TRP237C, TRP27B, TRP29B, TRP51B, TYR146B, TYR228C, TYR94B, VAL121B, VAL137B, VAL17B, VAL188C, VAL200C, VAL210C, VAL213C, VAL227C, VAL231C, VAL235C, VAL238C, VAL23B, VAL31B, VAL52B, VAL53B, VAL60B, VAL88B
• B-F: ALA55B, ALA55F, ALA56B, ALA56F, ARG145B, ARG145F, ASN18B, ASN95B, ASP102B, ASP102F, ASP35B, ASP35F, ASP72B, ASP72F, CYS42B, CYS42F, CYS58B, CYS58F, GLN73B, GLN73F, GLY38B, GLY38F, GLY59B, GLY59F, GLY74B, GLY74F, HIS40B, HIS40F, HIS57B, HIS57F, ILE99B, ILE99F, LEU143B, LEU143F, LEU97B, LEU97F, LYS36B, LYS36F, PHE39B, PHE39F, PHE41B, PHE41F, SER75B, SER75F, SER96B, SER96F, THR37B, THR37F, THR61F, THR98F, TYR146B, TYR146F, TYR94B, TYR94F, VAL17B, VAL60F
• B-G: ALA149G, ALA56B, ASN150G, ASP153G, ASP194G, ASP35B, ASP64B, CYS191G, CYS220G, CYS42B, CYS58B, GLN34B, GLY193G, GLY196G, GLY216G, GLY38B, GLY59B, HIS40B, HIS57B, ILE85B, ILE99B, LEU143B, LEU33B, LEU97B, LYS36B, MET192G, PHE39B, PHE41B, PRO152G, SER195G, SER214G, SER217G, SER218G, SER221G, SER63B, SER96B, THR151G, THR219G, THR222G, THR37B, THR61B, THR62B, THR98B, TRP215G, TYR146B, TYR94B, VAL213G, VAL60B, VAL65B, VAL88B
• C-F: ALA149C, ALA55F, ALA56F, ARG154C, ASN150C, ASP153C, ASP35F, ASP64F, CYS220C, CYS42F, CYS58F, GLN34F, GLY193C, GLY196C, GLY216C, GLY38F, GLY59F, HIS40F, HIS57F, ILE99F, LEU143F, LEU33F, LEU97F, LYS36F, MET192C, PHE39F, PHE41F, PRO152C, SER195C, SER214C, SER218C, SER221C, SER223C, SER63F, SER96F, THR151C, THR219C, THR222C, THR37F, THR61F, THR62F, THR98F, TRP215C, TYR146F, TYR94F, VAL213C, VAL227C, VAL60F, VAL65F, VAL88F
• C-G: ASP194C, ASP194G, CYS191C, CYS191G, CYS220C, CYS220G, GLY193C, GLY193G, GLY216C, GLY216G, LYS175C, LYS175G, MET180C, MET192C, MET192G, SER195C, SER195G, SER214C, SER214G, SER217C, SER217G, SER218C, SER218G, SER221C, SER221G, THR219C, THR219G, THR224C, THR224G, TRP172C, TRP172G, TRP215C, TRP215G, VAL227C, VAL227G
• E-F: ALA120F, ALA22F, ALA5E, ASN48F, CYS122F, CYS1E, GLN116F, GLN7E, GLY25F, GLY2E, ILE47F, ILE6E, LEU123F, LEU46F, PHE114F, PRO24F, PRO28F, PRO4E, PRO8E, SER115F, SER119F, SER26F, THR117F, THR139F, TRP27F, TRP29F, VAL118F, VAL121F, VAL137F, VAL23F, VAL3E
• E-G: ALA206G, ASN204G, CYS1E, CYS201G, GLN157G, GLN7E, GLY205G, GLY2E, LEU209G, LYS202G, LYS203G, PRO4E, PRO8E, THR208G, TRP207G, VAL200G, VAL3E
• F-G: ALA120F, ALA126F, ALA131F, ALA132F, ALA149G, ALA158G, ALA179G, ALA183G, ALA206G, ALA229G, ALA22F, ALA233G, ALA243G, ALA244G, ALA55F, ALA56F, ARG145F, ARG154G, ARG230G, ASN100F, ASN101F, ASN150G, ASN165G, ASN167G, ASN18F, ASN204G, ASN236G, ASN245G, ASN48F, ASN50F, ASN91F, ASN95F, ASP102F, ASP128F, ASP129F, ASP153G, ASP178G, ASP194G, ASP72F, CYS122F, CYS136F, CYS182G, CYS191G, CYS201G, CYS220G, CYS42F, CYS58F, GLN156G, GLN157G, GLN239G, GLN240G, GLN30F, GLN73F, GLU20F, GLU21F, GLU70F, GLY133F, GLY140F, GLY142F, GLY184G, GLY187G, GLY193G, GLY196G, GLY197G, GLY19F, GLY211G, GLY216G, GLY226G, GLY25F, GLY43F, GLY44F, GLY74F, HIS40F, HIS57F, ILE103F, ILE16F, ILE176G, ILE181G, ILE212G, ILE47F, ILE99F, LEU105F, LEU106F, LEU123F, LEU143F, LEU155G, LEU160G, LEU162G, LEU163G, LEU199G, LEU209G, LEU234G, LEU242G, LEU33F, LEU46F, LEU97F, LYS107F, LYS175G, LYS177G, LYS202G, LYS203G, LYS87F, LYS90F, LYS93F, MET180G, MET192G, PHE130F, PHE39F, PHE41F, PHE71F, PHE89F, PRO124F, PRO152G, PRO161G, PRO198G, PRO24F, PRO28F, SER125F, SER127F, SER159G, SER164G, SER186G, SER189G, SER190G, SER195G, SER214G, SER217G, SER218G, SER221G, SER26F, SER32F, SER45F, SER75F, SER92F, THR104F, THR134F, THR135F, THR138F, THR139F, THR144F, THR151G, THR166G, THR174G, THR208G, THR219G, THR222G, THR232G, THR241G, THR54F, THR98F, TRP141F, TRP207G, TRP215G, TRP237G, TRP27F, TRP29F, TRP51F, TYR146F, TYR228G, TYR94F, VAL121F, VAL137F, VAL17F, VAL188G, VAL200G, VAL210G, VAL213G, VAL227G, VAL231G, VAL235G, VAL238G, VAL23F, VAL31F, VAL52F, VAL53F, VAL60F, VAL88F