1YG5

t-to-t(high) quaternary transitions in human hemoglobin: betaw37h oxy (2mm ihp, 20% peg) (10 test sets)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 89
  • Norm. En. per Res.: -2.8568
• 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	-39.6558	15.3953	-229.998	-254.2586	89	8	9	9436	0	18	19
A-C	-26.9511	-54.7724	-39.7073	-121.4308	50	8	0	2116	2	8	10
A-D	-7.1412	36.0367	-111.422	-82.5264	52	2	0	4894	0	23	25
B-C	-19.5707	38.4542	-128.448	-109.5645	54	8	0	5088	0	18	22
B-D	0.0	6.8502	-1.0435	5.8067	17	0	0	166	0	3	12
C-D	-21.9473	15.1555	-227.01	-233.8019	90	7	9	9381	0	18	19

Interface residues

• A-B: ALA110A, ALA111A, ALA115A, ALA115B, ALA120A, ALA123A, ALA128B, ALA129B, ALA130A, ALA135B, ALA26A, ALA27B, ALA28A, ARG104B, ARG30B, ARG31A, ASN108B, ASP126A, ASP52B, CYS104A, CYS112B, GLN127B, GLN131B, GLU101B, GLU116A, GLU121B, GLU26B, GLU27A, GLU30A, GLU7B, GLY107B, GLY119B, GLY29B, GLY56B, HIS103A, HIS112A, HIS116B, HIS117B, HIS122A, HIS50A, LEU100A, LEU105A, LEU105B, LEU106A, LEU109A, LEU110B, LEU113A, LEU114B, LEU125A, LEU31B, LEU32B, LEU34A, LYS120B, LYS127A, LYS132B, LYS99A, MET32A, MET55B, PHE117A, PHE118B, PHE122B, PHE33A, PHE36A, PRO114A, PRO119A, PRO124B, PRO125B, PRO36B, PRO37A, PRO51B, SER102A, SER124A, SER35A, THR108A, THR118A, THR123B, THR50B, TYR130B, TYR35B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL54B
• A-C: ALA123A, ALA123C, ALA130A, ALA130C, ARG141A, ARG141C, ASP126A, ASP126C, ASP6A, ASP6C, ASP94A, ASP94C, HIS122A, HIS122C, HIS89C, LEU106A, LEU106C, LEU125A, LEU125C, LEU129C, LEU2A, LEU2C, LYS127A, LYS127C, LYS139A, LYS139C, LYS99A, LYS99C, PHE128A, PHE128C, PRO95A, PRO95C, SER102C, SER124A, SER124C, SER131A, SER131C, SER133C, SER138A, SER138C, SER3A, SER3C, THR134A, THR134C, TYR140A, TYR140C, VAL1A, VAL1C, VAL96A, VAL96C
• A-D: ALA142D, ALA88A, ARG104D, ARG141A, ARG40D, ARG92A, ASN102D, ASN97A, ASP94A, ASP94D, ASP99D, CYS93D, GLN39D, GLU101D, GLU43D, HIS146D, HIS37D, HIS45A, HIS89A, HIS92D, HIS97D, LEU100A, LEU105D, LEU34A, LEU91A, LEU96D, LYS40A, LYS90A, LYS95D, PHE103D, PHE33A, PHE36A, PHE41D, PHE43A, PRO100D, PRO36D, PRO37A, PRO44A, PRO95A, THR38A, THR38D, THR39A, THR41A, TYR140A, TYR145D, TYR35D, TYR42A, VAL33D, VAL34D, VAL93A, VAL96A, VAL98D
• B-C: ALA142B, ALA88C, ARG104B, ARG141C, ARG40B, ARG92C, ASN102B, ASN97C, ASP94B, ASP94C, ASP99B, CYS93B, GLN39B, GLU101B, GLU43B, HIS146B, HIS37B, HIS45C, HIS87C, HIS89C, HIS92B, HIS97B, LEU100C, LEU105B, LEU31B, LEU34C, LEU91C, LEU96B, LYS144B, LYS40C, LYS90C, LYS95B, PHE103B, PHE33C, PHE41B, PHE43C, PRO100B, PRO36B, PRO37C, PRO44C, PRO95C, THR38B, THR38C, THR39C, THR41C, TYR140C, TYR145B, TYR35B, TYR42C, VAL33B, VAL34B, VAL93C, VAL96C, VAL98B
• B-D: ARG104B, ARG104D, ASN139B, ASN139D, HIS143B, HIS143D, HIS146B, HIS146D, HIS2B, HIS2D, LYS132D, LYS144B, LYS144D, LYS82B, MET1B, MET1D, TYR145D
• C-D: ALA110C, ALA111C, ALA115C, ALA115D, ALA120C, ALA123C, ALA128D, ALA129D, ALA130C, ALA135D, ALA26C, ALA27D, ALA28C, ARG104D, ARG30D, ARG31C, ASN108D, ASN9C, ASP126C, ASP52D, CYS104C, CYS112D, GLN127D, GLN131D, GLU101D, GLU116C, GLU121D, GLU26D, GLU27C, GLU30C, GLY107D, GLY119D, GLY29D, GLY51C, HIS103C, HIS112C, HIS116D, HIS117D, HIS122C, HIS37D, HIS50C, LEU100C, LEU105C, LEU105D, LEU106C, LEU106D, LEU109C, LEU110D, LEU113C, LEU114D, LEU125C, LEU31D, LEU32D, LEU34C, LYS120D, LYS127C, LYS132D, LYS99C, MET32C, MET55D, PHE117C, PHE118D, PHE122D, PHE33C, PHE36C, PRO114C, PRO119C, PRO124D, PRO125D, PRO36D, PRO37C, PRO51D, SER102C, SER124C, SER35C, THR108C, THR118C, THR123D, TYR130D, TYR35D, VAL107C, VAL109D, VAL111D, VAL113D, VAL121C, VAL126D, VAL134D, VAL33D, VAL34D, VAL54D