2V7N

unusual twinning in crystals of the cits binding antibody fab fragment f3p4

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 180
  • Norm. En. per Res.: -2.6148
• 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	-13.1254	1.8643	-449.509	-460.7701	185	15	17	17006	0	18	18
B-C	0.0	0.0	-0.5561	-0.5561	6	0	0	104	0	0	1
B-D	-3.0262	0.0	-37.0355	-40.0617	34	3	0	1331	0	0	0
B-E	0.0	0.0	-0.0111	-0.0111	4	0	0	3	0	3	2
C-D	-15.2711	-2.3293	-431.595	-449.1954	176	20	17	16593	0	17	17
C-H	-26.9677	0.0	-53.345	-80.3127	32	4	0	2181	0	5	5
D-E	0.0	0.0	-6.7373	-6.7373	18	0	0	531	0	2	1
D-G	-12.0095	0.0	-59.4281	-71.4376	32	2	0	2393	0	5	6
E-F	-2.7319	-3.7003	-464.235	-470.6672	180	17	17	17217	1	18	18
E-H	0.0	0.0	-0.042	-0.042	3	0	0	16	0	0	2
F-H	-15.5868	0.0	-49.772	-65.3588	40	8	1	2057	0	3	1
G-H	-5.2338	-7.8649	-444.258	-457.3567	184	18	17	16767	0	18	18

Interface residues

• A-B: ALA107B, ALA110B, ALA135B, ALA161B, ALA171A, ALA172B, ALA173B, ALA204B, ALA42A, ALA47B, ALA51A, ALA71A, ALA71B, ARG108B, ARG45B, ARG53A, ASN178A, ASN179A, ASN199A, ASN39A, ASN67B, ASP111A, ASP137B, ASP163A, ASP180B, ASP1A, ASP1A5, ASP208A, ASP211A, ASP58A, ASP72B, CB8.8534960.37275, CYS106A, CYS106B, CYS175A, CYS176B, GLN108A, GLN141A, GLN141B, GLN165A, GLN201A, GLN207B, GLN45A, GLN46A, GLN46B, GLN50A, GLN6A, GLU164A, GLU202A, GLU206A, GLU53B, GLU6B, GLY111B, GLY112B, GLY134B, GLY140A, GLY140B, GLY142A, GLY142B, GLY169B, GLY175B, GLY198A, GLY198B, GLY210B, GLY49A, GLY49B, GLY51B, HIS107A, HIS200B, HIS42B, ILE135A, ILE158A, ILE56A, LEU160B, LEU166A, LEU174B, LEU176A, LEU177A, LEU177B, LEU206B, LEU211B, LEU214B, LEU216A, LEU220A, LEU222A, LEU41A, LEU52B, LEU54A, LEU55A, LYS167A, LYS179B, LYS210A, LYS245B, LYS248A, LYS47A, LYS50B, LYS75B, PHE109B, PHE139A, PHE157A, PHE158B, PHE159A, PHE180A, PHE202B, PHE250A, PRO137A, PRO159B, PRO160A, PRO161A, PRO162B, PRO203B, PRO48A, PRO52A, SER110A, SER136A, SER155A, SER156B, SER162A, SER163B, SER168A, SER172A, SER197B, SER200A, SER203A, SER208B, SER209A, SER209B, SER213B, SER215A, SER215B, SER216B, SER217A, SER218A, SER222B, SER33A, SER56B, SER57B, SER67A, SER69A, THR138A, THR170A, THR171B, THR201B, THR205A, THR213A, THR219A, THR219B, THR221A, THR68B, THR72A, TRP113B, TRP139B, TRP43A, TRP43B, TRP54B, TRP59B, TYR104A, TYR105A, TYR105B, TYR109A, TYR136B, TYR212B, TYR214A, TYR40A, TYR44A, TYR57A, TYR69B, TYR70B, VAL103A, VAL103B, VAL138B, VAL156A, VAL157B, VAL173A, VAL174A, VAL178B, VAL199B, VAL204A, VAL205B, VAL217B, VAL218B, VAL220B, VAL247B, VAL44B, VAL55B
• B-C: ASN94B, GLY16B, GLY17B, LYS210C, SER18B, SER95B
• B-D: ALA194D, ARG20B, ASN191D, ASN94B, GLN14B, GLN228D, GLN92B, GLY16B, GLY17B, GLY193D, GLY198D, GLY9B, LEU12B, LEU195D, LEU19B, LEU21B, LEU91B, LEU96B, LYS242D, LYS86B, MET93B, PRO221D, SER189D, SER18B, SER192D, SER197D, SER223D, SER22B, SER95B, THR152B, THR196D, TRP190D, TYR90B, VAL13B
• B-E: ARG24E, ASP244B, ASP88E, ILE231B
• C-D: ALA107D, ALA110D, ALA135D, ALA161D, ALA171C, ALA172D, ALA173D, ALA204D, ALA42C, ALA51C, ALA71C, ALA71D, ARG108D, ARG45D, ARG53C, ARG70C, ASN178C, ASN179C, ASN199C, ASN67D, ASP111C, ASP137D, ASP163C, ASP180D, ASP1C, ASP208C, ASP211C, ASP58C, ASP72D, CYS106C, CYS106D, CYS175C, CYS176D, GLN108C, GLN141C, GLN141D, GLN165C, GLN201C, GLN207D, GLN45C, GLN46C, GLN46D, GLN50C, GLU164C, GLU202C, GLU206C, GLU53D, GLU6D, GLY111D, GLY112D, GLY134D, GLY140C, GLY140D, GLY142C, GLY142D, GLY169C, GLY175D, GLY198C, GLY198D, GLY210D, GLY49C, GLY49D, GLY51D, HIS107C, HIS200D, HIS42D, ILE135C, ILE158C, ILE56C, LEU160D, LEU166C, LEU174D, LEU176C, LEU177C, LEU177D, LEU206D, LEU211D, LEU214D, LEU216C, LEU220C, LEU222C, LEU41C, LEU52D, LEU54C, LEU55C, LYS167C, LYS179D, LYS210C, LYS245D, LYS47C, LYS50D, PHE109D, PHE139C, PHE157C, PHE158D, PHE159C, PHE180C, PHE202D, PRO137C, PRO159D, PRO160C, PRO161C, PRO162D, PRO203D, PRO48C, PRO52C, SER110C, SER136C, SER155C, SER156D, SER162C, SER168C, SER172C, SER197D, SER200C, SER203C, SER208D, SER209C, SER209D, SER213D, SER215C, SER215D, SER216D, SER217C, SER218C, SER222D, SER33C, SER56D, SER57D, SER67C, SER69C, THR138C, THR170C, THR171D, THR201D, THR205C, THR213C, THR219C, THR219D, THR221C, THR72C, TRP113D, TRP139D, TRP43C, TRP43D, TRP54D, TRP59D, TYR104C, TYR105C, TYR105D, TYR109C, TYR136D, TYR212D, TYR214C, TYR40C, TYR44C, TYR57C, TYR69D, TYR70D, VAL103C, VAL103D, VAL138D, VAL156C, VAL157D, VAL173C, VAL174C, VAL178D, VAL199D, VAL204C, VAL205D, VAL217D, VAL218D, VAL220D, VAL247D, VAL44D, VAL55D
• C-H: ALA150H, ALA225C, ALA98H, ASP163C, ASP226C, GLN14H, GLN207H, GLU164C, GLU228C, GLU99H, GLY169C, GLY210H, LEU166C, LEU206H, LEU211H, LEU222C, LYS153H, LYS167C, LYS224C, LYS229C, PHE182H, PRO15H, SER148H, SER149H, SER151H, SER168C, SER208H, SER209H, SER223C, THR170C, TYR227C, VAL147H
• D-E: ALA152E, ALA153E, ARG149E, GLN240E, GLU248D, GLY226D, GLY241E, LEU225D, LEU242E, LYS148E, LYS246D, PRO162D, PRO249D, SER243E, THR150E, THR227D, THR229D, VAL151E
• D-G: ALA150D, ALA171G, ALA225G, ALA98D, ASP163G, ASP226G, GLN14D, GLN207D, GLU164G, GLU228G, GLY169G, GLY210D, LEU166G, LEU206D, LEU211D, LEU222G, LYS153D, LYS167G, LYS224G, LYS229G, PHE182D, PRO15D, SER148D, SER149D, SER151D, SER168G, SER208D, SER209D, SER223G, THR170G, TYR227G, VAL147D
• E-F: ALA107F, ALA110F, ALA135F, ALA161F, ALA171E, ALA172F, ALA173F, ALA204F, ALA42E, ALA47F, ALA51E, ALA71E, ALA71F, ARG108F, ARG45F, ARG53E, ASN178E, ASN179E, ASN39E, ASN67F, ASP111E, ASP137F, ASP163E, ASP180F, ASP1E, ASP208E, ASP211E, ASP58E, ASP72F, CYS106E, CYS106F, CYS175E, CYS176F, GLN108E, GLN141E, GLN141F, GLN165E, GLN201E, GLN207E, GLN207F, GLN45E, GLN46E, GLN46F, GLN50E, GLU164E, GLU202E, GLU206E, GLU53F, GLU6F, GLY111F, GLY112F, GLY134F, GLY140E, GLY140F, GLY142E, GLY142F, GLY169F, GLY175F, GLY198F, GLY210F, GLY49E, GLY49F, GLY51F, HIS107E, HIS200F, HIS42F, ILE135E, ILE158E, ILE56E, LEU160F, LEU166E, LEU174F, LEU176E, LEU177E, LEU177F, LEU206F, LEU211F, LEU214F, LEU216E, LEU220E, LEU222E, LEU41E, LEU52F, LEU54E, LEU55E, LYS167E, LYS179F, LYS210E, LYS245F, LYS248E, LYS47E, LYS50F, PHE109F, PHE139E, PHE157E, PHE158F, PHE159E, PHE180E, PHE202F, PRO137E, PRO159F, PRO160E, PRO161E, PRO162F, PRO203F, PRO48E, PRO52E, SER110E, SER136E, SER155E, SER156F, SER162E, SER168E, SER172E, SER197F, SER200E, SER203E, SER208F, SER209E, SER209F, SER213F, SER215E, SER215F, SER216F, SER217E, SER218E, SER222F, SER33E, SER56F, SER57F, SER67E, SER69E, THR138E, THR170E, THR171F, THR196F, THR201F, THR205E, THR213E, THR219E, THR219F, THR221E, THR68F, THR72E, TRP113F, TRP139F, TRP43E, TRP43F, TRP54F, TRP59F, TYR104E, TYR105E, TYR105F, TYR109E, TYR136F, TYR212F, TYR214E, TYR40E, TYR44E, TYR57E, TYR69F, TYR70F, VAL103E, VAL103F, VAL138F, VAL156E, VAL157F, VAL173E, VAL174E, VAL178F, VAL199F, VAL204E, VAL205F, VAL217F, VAL218F, VAL220F, VAL243F, VAL247F, VAL44F, VAL55F
• E-H: GLY16H, LYS210E, SER95H
• F-H: ALA194F, ARG20H, ASN191F, ASN233F, ASN94H, GLN14H, GLN228F, GLN92H, GLY10H, GLY11H, GLY16H, GLY17H, GLY193F, GLY198F, GLY9H, LEU12H, LEU195F, LEU19H, LEU21H, LEU91H, LEU96H, MET93H, PRO15H, PRO221F, PRO238H, SER151H, SER189F, SER18H, SER192F, SER197F, SER223F, SER22H, SER95H, THR152H, THR196F, THR227F, TRP190F, TYR90H, VAL13H, VAL199F
• G-H: ALA107H, ALA110H, ALA135H, ALA161H, ALA171G, ALA172H, ALA173H, ALA204H, ALA42G, ALA47H, ALA51G, ALA71G, ALA71H, ARG108H, ARG183G, ARG45H, ARG53G, ARG70G, ASN178G, ASN179G, ASN199G, ASN39G, ASN67H, ASP111G, ASP137H, ASP163G, ASP180H, ASP1G, ASP208G, ASP211G, ASP58G, ASP72H, CYS106G, CYS106H, CYS175G, CYS176H, GLN108G, GLN141G, GLN141H, GLN165G, GLN201G, GLN207G, GLN207H, GLN45G, GLN46G, GLN46H, GLN50G, GLN6G, GLU164G, GLU202G, GLU206G, GLU53H, GLU6H, GLY111H, GLY112H, GLY134H, GLY140G, GLY140H, GLY142G, GLY142H, GLY170H, GLY175H, GLY198G, GLY198H, GLY210H, GLY49G, GLY49H, GLY51H, HIS107G, HIS200H, HIS42H, ILE135G, ILE158G, ILE56G, LEU160H, LEU166G, LEU174H, LEU176G, LEU177G, LEU177H, LEU206H, LEU211H, LEU214H, LEU216G, LEU220G, LEU222G, LEU225H, LEU41G, LEU52H, LEU54G, LEU55G, LYS167G, LYS179H, LYS210G, LYS245H, LYS47G, LYS50H, PHE109H, PHE139G, PHE157G, PHE158H, PHE159G, PHE180G, PHE202H, PRO137G, PRO159H, PRO160G, PRO161G, PRO162H, PRO203H, PRO48G, PRO52G, SER110G, SER136G, SER155G, SER156H, SER162G, SER168G, SER172G, SER197H, SER200G, SER203G, SER208H, SER209G, SER209H, SER213H, SER215G, SER215H, SER216H, SER217G, SER218G, SER222H, SER33G, SER56H, SER57H, SER67G, SER69G, THR138G, THR170G, THR171H, THR196H, THR201H, THR205G, THR213G, THR219G, THR219H, THR221G, THR72G, TRP113H, TRP139H, TRP43G, TRP43H, TRP54H, TRP59H, TYR104G, TYR105G, TYR105H, TYR109G, TYR136H, TYR212H, TYR214G, TYR40G, TYR44G, TYR57G, TYR69H, TYR70H, VAL103G, VAL103H, VAL138H, VAL156G, VAL157H, VAL173G, VAL174G, VAL178H, VAL199H, VAL204G, VAL205H, VAL217H, VAL218H, VAL220H, VAL243H, VAL247H, VAL44H, VAL55H