1YE2

t-to-t(high) quaternary transitions in human hemoglobin: betay35f oxy (2mm ihp, 20% peg) (1 test set)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 46
  • Norm. En. per Res.: -3.5456
• Hub Node: A(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	-29.4345	14.4852	-248.277	-263.2263	90	6	8	9574	0	16	18
A-C	-21.1085	-83.3121	-58.6763	-163.0968	46	2	0	1977	4	8	12
A-D	-16.6199	33.537	-169.415	-152.498	57	1	0	6392	2	19	19
B-C	-20.6969	36.8287	-163.607	-147.4752	58	4	0	6321	0	19	19
B-D	0.0	2.8701	-0.0415	2.8286	8	0	0	19	0	2	12
C-D	-14.1405	14.3613	-243.938	-243.7172	89	7	8	9464	0	16	19

Interface residues

• A-B: ALA110A, ALA111A, ALA115A, ALA115B, ALA120A, ALA123A, ALA128B, ALA129B, ALA130A, ALA135B, ALA26A, ALA27B, ALA28A, ARG104B, ARG30B, ARG31A, ASN108B, ASN9A, ASP126A, ASP52B, CYS104A, CYS112B, GLN127B, GLN131B, GLU101B, GLU116A, GLU121B, GLU26B, GLU27A, GLU30A, GLY107B, GLY119B, GLY29B, GLY56B, HIS103A, HIS112A, HIS116B, HIS117B, HIS122A, HIS50A, LEU100A, LEU105A, LEU105B, LEU106A, LEU109A, LEU110B, LEU113A, LEU114B, LEU125A, LEU29A, LEU31B, LEU32B, LEU34A, LYS120B, LYS127A, LYS132B, LYS99A, MET32A, MET55B, PHE117A, PHE118B, PHE122B, PHE33A, PHE35B, PHE36A, PRO114A, PRO119A, PRO124B, PRO125B, PRO36B, PRO37A, PRO51B, SER124A, SER35A, THR108A, THR118A, THR123B, THR50B, TRP37B, TYR130B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL54B
• A-C: ALA123A, ALA123C, ALA130A, ALA130C, ARG141A, ARG141C, ASP126A, ASP126C, ASP6A, ASP6C, HIS122A, HIS122C, LEU106A, LEU106C, LEU125A, LEU125C, LEU129A, LEU129C, LEU2A, LEU2C, LYS127A, LYS127C, LYS139A, LYS139C, LYS99A, LYS99C, PHE128A, PHE128C, PRO95A, SER124A, SER124C, SER131A, SER131C, SER138A, SER138C, SER3A, SER3C, THR134A, THR134C, THR137A, TYR140A, TYR140C, VAL1A, VAL1C, VAL96A, VAL96C
• A-D: ALA142D, ALA88A, ARG104D, ARG141A, ARG40D, ARG92A, ASN102D, ASN97A, ASP94A, ASP94D, ASP99D, CYS93D, GLN39D, GLU101D, GLU43D, HIS146D, HIS45A, HIS87A, HIS89A, HIS92D, HIS97D, LEU100A, LEU105D, LEU32D, LEU34A, LEU48D, LEU91A, LEU96D, LYS139A, LYS40A, LYS90A, LYS95D, PHE103D, PHE33A, PHE35D, PHE41D, PHE42D, PHE43A, PRO100D, PRO36D, PRO37A, PRO44A, PRO95A, THR137A, THR38A, THR38D, THR39A, THR41A, TRP37D, TYR140A, TYR145D, TYR42A, VAL33D, VAL34D, VAL93A, VAL96A, VAL98D
• B-C: ALA142B, ALA88C, ARG104B, ARG141C, ARG40B, ARG92C, ASN102B, ASN97C, ASP94B, ASP94C, ASP99B, CYS93B, GLN39B, GLU101B, GLU43B, HIS146B, HIS45C, HIS87C, HIS89C, HIS92B, HIS97B, LEU100C, LEU105B, LEU31B, LEU34C, LEU48B, LEU48C, LEU91C, LEU96B, LYS139C, LYS40C, LYS90C, LYS95B, PHE103B, PHE33C, PHE35B, PHE41B, PHE42B, PHE43C, PRO100B, PRO36B, PRO37C, PRO44C, PRO95C, THR137C, THR38B, THR38C, THR39C, THR41C, TRP37B, TYR140C, TYR145B, TYR42C, VAL33B, VAL34B, VAL93C, VAL96C, VAL98B
• B-D: HIS143B, HIS143D, HIS146B, HIS146D, HIS2B, HIS2D, LYS132D, MET1B
• C-D: ALA110C, ALA111C, ALA115C, ALA115D, ALA120C, ALA123C, ALA128D, ALA129D, ALA130C, ALA135D, ALA26C, ALA27D, ALA28C, ARG30D, ARG31C, ASN108D, ASN9C, ASP126C, ASP52D, CYS104C, CYS112D, GLN127D, GLN131D, GLU101D, GLU116C, GLU121D, GLU26D, GLU27C, GLU30C, GLU7D, GLY107D, GLY119D, GLY29D, HIS103C, HIS112C, HIS116D, HIS117D, HIS122C, HIS50C, LEU100C, LEU105C, LEU105D, LEU106C, LEU109C, LEU110D, LEU113C, LEU114D, LEU125C, LEU29C, LEU31D, LEU32D, LEU34C, LYS120D, LYS127C, LYS132D, LYS99C, MET32C, MET55D, PHE117C, PHE118D, PHE122D, PHE33C, PHE35D, PHE36C, PRO114C, PRO119C, PRO124D, PRO125D, PRO36D, PRO37C, PRO51D, SER124C, SER35C, THR108C, THR118C, THR123D, THR50D, TRP37D, TYR130D, VAL107C, VAL109D, VAL111D, VAL113D, VAL121C, VAL126D, VAL134D, VAL33D, VAL34D, VAL54D