3LT6

a transition from strong right-handed to canonical left-handed supercoiling in a conserved coiled coil segment of trimeric autotransporter adhesins - the mutant 4 structure

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 83
  • Norm. En. per Res.: -4.2368
• 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	-5.4013	-89.6	-229.819	-324.8204	98	21	8	9863	5	25	33
A-C	-11.1801	-120.7488	-266.299	-398.2278	104	14	12	11211	7	27	37
A-E	0.0	0.0	-1.9864	-1.9864	7	0	0	151	0	1	3
A-F	0.0	0.0	-0.028	-0.028	3	0	0	12	0	0	0
B-C	-23.3953	-115.0425	-298.197	-436.6348	116	25	14	13046	5	26	42
B-E	0.0	-12.1424	-12.0938	-24.2362	22	2	0	885	0	5	5
C-D	0.0	0.0	-0.2181	-0.2181	6	0	0	44	0	3	1
C-E	-56.9848	-116.1407	-178.532	-351.6575	83	9	3	6791	7	43	47
C-F	0.0	0.0	-4.3801	-4.3801	18	1	0	518	0	5	11
D-E	-3.6112	-94.3175	-271.937	-369.8657	109	15	12	11292	4	28	34
D-F	-15.5993	-141.7642	-288.422	-445.7855	121	26	17	12665	8	26	40
E-F	-5.2576	-82.3526	-246.743	-334.3532	105	14	9	10123	3	24	32

Interface residues

• A-B: ALA16A, ALA16B, ALA1A, ALA1B, ARG18A, ARG18B, ARG34A, ARG34B, ARG41B, ASN11A, ASN11B, ASN21A, ASN21B, ASN2A, ASN2B, ASN33A, ASN33B, ASP25A, ASP25B, ASP36A, ASP36B, ASP6A, ASP6B, GLN22A, GLN22B, GLN30A, GLN30B, GLU19A, GLU19B, GLU32A, GLU32B, GLU39A, GLU39B, HIS-4A, HIS-4B, HIS26A, HIS26B, HIS29A, ILE17A, ILE17B, LEU-2A, LEU-2B, LEU31A, LEU31B, LEU35A, LEU35B, LEU38A, LEU38B, LEU42A, LEU42B, LEU43A, LEU45A, LEU45B, LEU46A, LEU46B, LYS-1A, LYS-1B, LYS-7A, LYS14A, LYS14B, LYS15A, LYS15B, LYS27A, LYS27B, LYS37A, LYS37B, LYS40A, SER-5A, SER-6A, SER10A, SER10B, SER12A, SER12B, SER20A, SER20B, SER3A, SER3B, SER49B, THR-3A, THR-3B, THR0A, THR0B, THR13A, THR13B, THR24A, THR24B, THR5A, THR5B, THR8A, THR8B, TYR23A, TYR23B, TYR4A, TYR4B, VAL7A, VAL7B, VAL9A, VAL9B
• A-C: ALA16A, ALA16C, ALA1A, ALA1C, ALA47C, ALA50C, ARG18A, ARG18C, ARG34A, ARG34C, ARG41A, ARG41C, ASN11A, ASN21A, ASN21C, ASN2A, ASN2C, ASN33A, ASN33C, ASP25A, ASP25C, ASP36A, ASP36C, ASP6A, ASP6C, GLN22A, GLN22C, GLN30A, GLN30C, GLU19A, GLU19C, GLU32A, GLU32C, GLU39A, GLU39C, HIS-4A, HIS-4C, HIS26A, HIS26C, HIS29C, ILE17A, ILE17C, LEU-2A, LEU-2C, LEU31A, LEU31C, LEU35A, LEU35C, LEU38A, LEU38C, LEU42A, LEU42C, LEU43A, LEU43C, LEU45A, LEU45C, LEU46A, LEU46C, LYS-1A, LYS-1C, LYS-7A, LYS14A, LYS14C, LYS15A, LYS15C, LYS27A, LYS27C, LYS37A, LYS37C, LYS40A, LYS40C, LYS44A, LYS44C, SER-6A, SER10A, SER10C, SER12A, SER12C, SER20A, SER20C, SER3A, SER3C, SER48C, SER49C, THR-3A, THR-3C, THR0A, THR0C, THR13A, THR13C, THR24A, THR24C, THR5A, THR5C, THR8A, THR8C, TYR23A, TYR23C, TYR4A, TYR4C, VAL7A, VAL7C, VAL9A, VAL9C
• A-E: ARG18E, ARG34A, ARG41A, ASN11E, LEU31A, LYS14E, VAL7E
• A-F: LYS27F, TYR23A, TYR23F
• B-C: ALA16B, ALA16C, ALA1B, ALA1C, ALA47B, ALA47C, ALA50B, ALA50C, ALA51B, ALA51C, ARG18B, ARG18C, ARG34B, ARG34C, ARG41B, ARG41C, ASN11C, ASN21B, ASN21C, ASN2B, ASN2C, ASN33B, ASN33C, ASN53B, ASN53C, ASP25B, ASP25C, ASP36B, ASP36C, ASP6B, ASP6C, GLN22B, GLN22C, GLN30B, GLN30C, GLU19B, GLU19C, GLU32B, GLU32C, GLU39B, GLU39C, HIS-4B, HIS-4C, HIS26B, HIS26C, HIS29B, ILE17B, ILE17C, LEU-2B, LEU-2C, LEU31B, LEU31C, LEU35B, LEU35C, LEU38B, LEU38C, LEU42B, LEU42C, LEU43B, LEU43C, LEU45B, LEU45C, LEU46B, LEU46C, LEU52B, LEU52C, LEU55B, LYS-1B, LYS-1C, LYS14B, LYS14C, LYS15B, LYS15C, LYS27B, LYS27C, LYS37B, LYS37C, LYS40B, LYS40C, LYS44B, LYS44C, PHE56B, SER10B, SER10C, SER12B, SER12C, SER20B, SER20C, SER3B, SER3C, SER48B, SER48C, SER49B, SER49C, SER54B, SER54C, THR-3B, THR-3C, THR0B, THR0C, THR13B, THR13C, THR24B, THR24C, THR5B, THR5C, THR8B, THR8C, TYR23B, TYR23C, TYR4B, TYR4C, VAL7B, VAL7C, VAL9B, VAL9C
• B-E: ALA47E, ASN11B, ASN2B, ASP36E, ASP6B, HIS29E, ILE17B, LEU-2B, LEU43E, LEU46E, LYS-1B, LYS14B, LYS40E, LYS44E, SER10B, SER3B, SER48E, SER49E, THR13B, THR5B, VAL7B, VAL9B
• C-D: ASN2D, ASP6D, LYS40C, LYS44C, THR5D, VAL9D
• C-E: ALA1C, ALA47C, ALA47E, ALA50C, ALA51C, ARG18C, ARG18E, ARG34C, ARG34E, ARG41C, ARG41E, ASN11C, ASN11E, ASN21C, ASN21E, ASN33C, ASN33E, ASP25C, ASP25E, ASP36C, ASP36E, ASP6C, ASP6E, GLN22C, GLN22E, GLN30C, GLN30E, GLU19C, GLU19E, GLU32C, GLU32E, GLU39C, GLU39E, HIS-4E, HIS26C, HIS26E, HIS29C, HIS29E, ILE17E, LEU31C, LEU31E, LEU35C, LEU35E, LEU38C, LEU42E, LEU43C, LEU43E, LEU45E, LEU46E, LYS14C, LYS14E, LYS15C, LYS15E, LYS27C, LYS27E, LYS37C, LYS37E, LYS40C, LYS40E, LYS44C, LYS44E, SER10E, SER12C, SER12E, SER20E, SER3C, SER3E, SER48E, THR0C, THR0E, THR24C, THR24E, THR5E, THR8C, THR8E, TYR23C, TYR23E, TYR4C, TYR4E, VAL7C, VAL7E, VAL9C, VAL9E
• C-F: ARG18C, ARG34F, ARG41F, ASN11C, ASN21C, ASP25C, GLN22C, GLN30F, HIS26F, HIS29C, LEU31F, LEU38F, LYS14C, LYS15C, LYS27F, LYS37F, TYR23F, VAL7C
• D-E: ALA16D, ALA16E, ALA1D, ALA1E, ALA47D, ALA50D, ARG18D, ARG18E, ARG34D, ARG34E, ARG41D, ARG41E, ASN11D, ASN11E, ASN21D, ASN21E, ASN2D, ASN2E, ASN33D, ASN33E, ASN53D, ASP25D, ASP25E, ASP36D, ASP36E, ASP6D, ASP6E, GLN22D, GLN22E, GLN30D, GLN30E, GLU19D, GLU19E, GLU32D, GLU32E, GLU39D, GLU39E, HIS-4D, HIS-4E, HIS26D, HIS26E, HIS29D, ILE17D, ILE17E, LEU-2D, LEU-2E, LEU31D, LEU31E, LEU35D, LEU35E, LEU38D, LEU38E, LEU42D, LEU42E, LEU43D, LEU43E, LEU45D, LEU45E, LEU46D, LEU46E, LEU52D, LYS-1D, LYS-1E, LYS14D, LYS14E, LYS15D, LYS15E, LYS27D, LYS27E, LYS37D, LYS37E, LYS40D, LYS40E, LYS44D, LYS44E, SER-5D, SER-6E, SER10D, SER10E, SER12D, SER12E, SER20D, SER20E, SER3D, SER3E, SER48D, SER48E, SER49D, SER49E, THR-3D, THR-3E, THR0D, THR0E, THR13D, THR13E, THR24D, THR24E, THR5D, THR5E, THR8D, THR8E, TYR23D, TYR23E, TYR4D, TYR4E, VAL7D, VAL7E, VAL9D, VAL9E
• D-F: ALA16D, ALA16F, ALA1D, ALA1F, ALA47D, ALA47F, ALA50D, ALA50F, ALA51D, ALA51F, ARG18D, ARG18F, ARG34D, ARG34F, ARG41D, ARG41F, ASN11D, ASN11F, ASN21D, ASN21F, ASN2D, ASN2F, ASN33D, ASN33F, ASN53D, ASN53F, ASP25D, ASP25F, ASP36D, ASP36F, ASP6D, ASP6F, GLN22D, GLN22F, GLN30D, GLN30F, GLU19D, GLU19F, GLU32D, GLU32F, GLU39D, GLU39F, HIS-4D, HIS-4F, HIS26D, HIS26F, HIS29F, ILE17D, ILE17F, LEU-2D, LEU-2F, LEU31D, LEU31F, LEU35D, LEU35F, LEU38D, LEU38F, LEU42D, LEU42F, LEU43D, LEU43F, LEU45D, LEU45F, LEU46D, LEU46F, LEU52D, LEU52F, LEU55D, LEU55F, LYS-1D, LYS-1F, LYS14D, LYS14F, LYS15D, LYS15F, LYS27D, LYS27F, LYS37D, LYS37F, LYS40D, LYS40F, LYS44D, LYS44F, PHE56D, PHE56F, SER-5F, SER-6F, SER10D, SER10F, SER12D, SER12F, SER20D, SER20F, SER3D, SER3F, SER48D, SER48F, SER49D, SER49F, SER54D, SER54F, THR-3D, THR-3F, THR0D, THR0F, THR13D, THR13F, THR24D, THR24F, THR5D, THR5F, THR8D, THR8F, TYR23D, TYR23F, TYR4D, TYR4F, VAL7D, VAL7F, VAL9D, VAL9F
• E-F: ALA16E, ALA16F, ALA1E, ALA1F, ALA47E, ARG18E, ARG18F, ARG34E, ARG34F, ARG41E, ARG41F, ASN11E, ASN11F, ASN21E, ASN21F, ASN2E, ASN2F, ASN33E, ASN33F, ASP25E, ASP25F, ASP36E, ASP36F, ASP6E, ASP6F, GLN22E, GLN22F, GLN30E, GLN30F, GLU19E, GLU19F, GLU32E, GLU32F, GLU39E, GLU39F, HIS-4E, HIS-4F, HIS26E, HIS26F, HIS29E, ILE17E, ILE17F, LEU-2E, LEU-2F, LEU31E, LEU31F, LEU35E, LEU35F, LEU38E, LEU38F, LEU42E, LEU42F, LEU43E, LEU45E, LEU45F, LEU46E, LEU46F, LEU52F, LYS-1E, LYS-1F, LYS-7E, LYS14E, LYS14F, LYS15E, LYS15F, LYS27E, LYS27F, LYS37E, LYS37F, LYS40E, SER-5E, SER-5F, SER-6E, SER-6F, SER10E, SER10F, SER12E, SER12F, SER20E, SER20F, SER3E, SER3F, SER48F, SER49E, SER49F, THR-3E, THR-3F, THR0E, THR0F, THR13E, THR13F, THR24E, THR24F, THR5E, THR5F, THR8E, THR8F, TYR23E, TYR23F, TYR4E, TYR4F, VAL7E, VAL7F, VAL9E, VAL9F