3DA7

a conformationally strained, circular permutant of barnase

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 75
  • Norm. En. per Res.: -5.879
• Hub Node: B(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-D	-74.0955	-105.9664	-253.309	-433.3709	74	11	1	8222	12	33	27
B-C	-58.3386	-100.0428	-242.397	-400.7784	74	17	2	8107	11	33	28
B-E	0.0	14.9665	-48.3105	-33.3439	47	6	0	2148	0	6	10
B-G	0.0	0.0	-0.088	-0.088	3	0	0	30	0	1	2
B-H	0.0	0.0	-0.0552	-0.0552	6	0	0	20	0	2	1
C-D	0.0	-2.3768	-1.0518	-3.4286	13	0	0	156	0	3	3
C-H	0.0	0.0	-0.028	-0.028	5	0	0	11	0	1	2
D-H	-81.8362	-123.2932	-144.656	-349.7854	65	17	3	6283	6	14	20
E-F	-58.2469	-113.9895	-268.69	-440.9264	75	17	1	8477	11	33	28
G-H	-62.1298	-116.0838	-215.877	-394.0906	75	18	1	8312	10	33	28

Interface residues

• A-D: ALA26D, ALA37D, ALA78D, ALA83A, ARG105A, ARG18A, ARG22A, ASN104A, ASN19A, ASN34D, ASP100A, ASP10A, ASP21A, ASP36A, ASP36D, ASP40D, CYS41D, CYS83D, GLN39A, GLN73D, GLN77A, GLU106A, GLU29D, GLU33D, GLU47D, GLU77D, GLU81D, GLU8A, GLY107A, GLY16A, GLY32D, GLY44D, GLY86A, HIS18D, HIS37A, ILE101A, ILE14D, ILE97A, LEU109A, LEU24A, LEU27D, LEU35D, LEU38D, LEU42D, LYS108A, LYS73A, LYS85A, PHE102A, PHE17A, PHE41A, PHE75D, PRO28D, SER103A, SER15D, SER20A, SER70D, SER74A, SER84A, THR34A, THR35A, THR40A, THR43D, TRP39D, TRP45D, TRP81A, TYR13A, TYR30D, TYR31D, TYR38A, TYR48D, VAL46D, VAL71D, VAL74D, VAL82A
• B-C: ALA26C, ALA37C, ALA78C, ALA83B, ARG105B, ARG18B, ARG22B, ASN104B, ASN19B, ASN34C, ASP100B, ASP10B, ASP21B, ASP36B, ASP36C, ASP40C, CYS41C, CYS83C, GLN39B, GLN73C, GLN77B, GLU106B, GLU29C, GLU33C, GLU47C, GLU77C, GLU81C, GLU8B, GLY107B, GLY16B, GLY32C, GLY44C, GLY82C, GLY86B, HIS18C, HIS37B, ILE101B, ILE14C, ILE97B, LEU109B, LEU24B, LEU27C, LEU35C, LEU38C, LEU42C, LYS108B, LYS2C, LYS73B, LYS85B, PHE102B, PHE17B, PHE41B, PHE75C, PRO28C, SER103B, SER20B, SER70C, SER74B, SER84B, THR34B, THR35B, THR40B, THR43C, TRP39C, TRP45C, TRP81B, TYR30C, TYR31C, TYR38B, TYR48C, VAL46C, VAL71C, VAL74C, VAL82B
• B-E: ALA57B, ALA89B, ALA89E, ALA92B, ALA92E, ARG45E, ASN12B, ASN12E, ASN69B, ASN69E, ASP54B, ASP54E, ASP58B, ASP58E, ASP68B, ASP68E, ASP90B, GLN61B, GLY16B, GLY55B, GLY55E, GLY94B, GLY94E, LEU60B, LYS65B, LYS65E, LYS95B, LYS95E, PHE53E, PRO67B, PRO67E, PRO93B, PRO93E, SER15B, SER15E, THR14B, THR14E, THR62B, THR62E, TYR13B, TYR13E, TYR59B, TYR59E, TYR63B, TYR63E, VAL56B, VAL56E
• B-G: ASP90B, LYS85G, VAL91B
• B-H: GLY80B, LYS2H, LYS85B, PRO49H, TYR48H, VAL82B
• C-D: ARG55D, ASN7D, ASP84C, GLN10D, GLN56D, GLU53C, GLU9D, ILE88C, LYS3C, MET1C, PRO49C, THR86C, VAL51C
• C-H: ASP84H, MET1C, PRO49C, PRO49H, TYR48C
• D-H: ALA68D, ALA68H, ALA78D, ALA78H, ALA80D, ALA80H, ARG55D, ARG55H, ARG76D, ARG76H, ASP84D, ASP84H, CYS83D, CYS83H, GLN56D, GLN56H, GLN59D, GLN59H, GLN62H, GLN73D, GLN73H, GLU53D, GLU53H, GLU58D, GLU58H, GLU69D, GLU69H, GLU77D, GLU77H, GLU81D, GLU81H, GLY82D, GLY82H, ILE85D, ILE85H, ILE87D, ILE87H, ILE88D, ILE88H, LEU50D, LEU50H, LEU52D, LEU52H, LEU72D, LEU72H, LEU89D, LEU89H, LYS61D, LYS61H, LYS79D, LYS79H, PHE57D, PHE57H, PHE75D, PHE75H, SER70D, SER70H, SER90D, SER90H, THR86D, THR86H, TRP54D, TRP54H, VAL51D, VAL51H
• E-F: ALA26F, ALA37F, ALA76E, ALA78F, ALA83E, ARG105E, ARG18E, ARG22E, ARG76F, ASN104E, ASN19E, ASN34F, ASP100E, ASP10E, ASP21E, ASP36E, ASP36F, ASP40F, CYS41F, CYS83F, GLN39E, GLN73F, GLN77E, GLU106E, GLU29F, GLU33F, GLU47F, GLU77F, GLU81F, GLU8E, GLY107E, GLY16E, GLY32F, GLY44F, GLY86E, HIS18F, HIS37E, ILE101E, ILE14F, ILE97E, LEU109E, LEU24E, LEU25F, LEU27F, LEU35F, LEU38F, LEU42F, LYS108E, LYS73E, LYS85E, PHE102E, PHE17E, PHE41E, PHE75F, PRO28F, SER103E, SER20E, SER70F, SER74E, SER84E, THR34E, THR35E, THR40E, THR43F, TRP39F, TRP45F, TRP81E, TYR30F, TYR31F, TYR38E, TYR48F, VAL46F, VAL71F, VAL74F, VAL82E
• G-H: ALA26H, ALA37H, ALA76G, ALA78H, ALA83G, ARG105G, ARG18G, ARG22G, ARG76H, ASN104G, ASN19G, ASN34H, ASP100G, ASP10G, ASP21G, ASP36G, ASP36H, ASP40H, CYS41H, GLN39G, GLN73H, GLN77G, GLU106G, GLU29H, GLU33H, GLU47H, GLU77H, GLU81H, GLU8G, GLY107G, GLY16G, GLY32H, GLY44H, GLY86G, HIS18H, HIS37G, ILE101G, ILE14H, ILE97G, LEU109G, LEU24G, LEU25H, LEU27H, LEU35H, LEU38H, LEU42H, LYS108G, LYS73G, LYS85G, PHE102G, PHE17G, PHE41G, PHE75H, PRO28H, SER103G, SER20G, SER70H, SER74G, SER84G, THR34G, THR35G, THR40G, THR43H, TRP39H, TRP45H, TRP81G, TYR13G, TYR30H, TYR31H, TYR38G, TYR48H, VAL46H, VAL71H, VAL74H, VAL82G