3KMF

room temperature time-of-flight neutron diffraction study of deoxy human normal adult hemoglobin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 46
  • Norm. En. per Res.: -3.1324
• 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-C	-35.0065	12.1781	-231.078	-253.9064	90	13	9	9062	0	16	18
A-E	-15.0182	-69.5735	-59.4995	-144.0913	46	2	0	2164	4	8	9
A-G	-27.718	38.931	-159.933	-148.7201	58	6	0	6287	2	17	19
C-E	-14.1585	37.4522	-159.114	-135.8204	56	6	0	6366	0	19	19
C-G	0.0	0.0	-0.0077	-0.0077	4	0	0	7	0	2	12
E-G	-33.0492	14.4377	-223.234	-241.8455	88	4	8	8832	0	15	19

Interface residues

• A-C: ALA110A, ALA111A, ALA115A, ALA120A, ALA123A, ALA130A, ALA227C, ALA28A, ALA315C, ALA328C, ALA329C, ALA335C, ARG230C, ARG304C, ARG31A, ASN308C, ASN9A, ASP126A, ASP252C, CYS104A, CYS312C, GLN327C, GLN331C, GLU116A, GLU207C, GLU226C, GLU27A, GLU30A, GLU321C, GLY229C, GLY307C, GLY319C, HIS103A, HIS112A, HIS122A, HIS316C, HIS317C, HIS50A, LEU100A, LEU105A, LEU106A, LEU109A, LEU113A, LEU125A, LEU231C, LEU232C, LEU29A, LEU305C, LEU306C, LEU310C, LEU314C, LEU34A, LYS127A, LYS320C, LYS332C, LYS99A, MET255C, MET32A, PHE117A, PHE318C, PHE322C, PHE33A, PHE36A, PRO114A, PRO119A, PRO236C, PRO251C, PRO324C, PRO325C, PRO37A, SER102A, SER124A, SER35A, THR108A, THR118A, THR250C, THR323C, TRP237C, TYR235C, TYR330C, VAL107A, VAL121A, VAL233C, VAL234C, VAL254C, VAL309C, VAL311C, VAL313C, VAL326C, VAL334C
• A-E: ALA123A, ALA130A, ALA523E, ALA530E, ARG141A, ARG541E, ASP126A, ASP406E, ASP526E, ASP6A, HIS122A, HIS522E, LEU106A, LEU125A, LEU129A, LEU2A, LEU402E, LEU506E, LEU525E, LEU529E, LYS127A, LYS139A, LYS499E, LYS527E, LYS539E, LYS99A, PHE128A, PHE528E, PRO95A, SER124A, SER131A, SER138A, SER3A, SER403E, SER524E, SER531E, SER538E, THR134A, THR137A, THR534E, THR537E, TYR140A, TYR540E, VAL1A, VAL401E, VAL96A
• A-G: ALA742G, ALA88A, ARG141A, ARG640G, ARG704G, ARG92A, ASN702G, ASN97A, ASP694G, ASP699G, ASP94A, CYS693G, GLN639G, GLU643G, GLU701G, HIS45A, HIS692G, HIS697G, HIS746G, HIS87A, HIS89A, LEU100A, LEU632G, LEU648G, LEU696G, LEU705G, LEU91A, LYS139A, LYS40A, LYS695G, LYS90A, LYS99A, PHE33A, PHE36A, PHE43A, PHE641G, PHE642G, PHE703G, PRO37A, PRO44A, PRO636G, PRO700G, PRO95A, THR137A, THR38A, THR39A, THR41A, THR638G, TRP637G, TYR140A, TYR42A, TYR635G, TYR745G, VAL633G, VAL634G, VAL698G, VAL93A, VAL96A
• C-E: ALA342C, ALA488E, ARG240C, ARG304C, ARG492E, ARG541E, ASN302C, ASN497E, ASP294C, ASP299C, ASP494E, CYS293C, GLN239C, GLU243C, GLU301C, HIS292C, HIS297C, HIS346C, HIS445E, HIS487E, HIS489E, LEU232C, LEU248C, LEU296C, LEU305C, LEU491E, LYS295C, LYS440E, LYS490E, LYS539E, PHE241C, PHE242C, PHE303C, PHE433E, PHE436E, PHE443E, PRO236C, PRO300C, PRO437E, PRO444E, PRO495E, THR238C, THR438E, THR439E, THR441E, THR537E, TRP237C, TYR235C, TYR345C, TYR442E, TYR540E, VAL233C, VAL234C, VAL298C, VAL493E, VAL496E
• C-G: ASN339C, ASN739G, HIS346C, LYS732G
• E-G: ALA426E, ALA428E, ALA510E, ALA511E, ALA515E, ALA520E, ALA523E, ALA530E, ALA627G, ALA715G, ALA728G, ALA729G, ALA735G, ARG431E, ARG630G, ARG704G, ASN409E, ASN708G, ASP526E, ASP652G, CYS504E, CYS712G, GLN727G, GLN731G, GLU427E, GLU430E, GLU516E, GLU607G, GLU626G, GLU721G, GLY629G, GLY707G, GLY719G, HIS450E, HIS503E, HIS512E, HIS522E, HIS716G, HIS717G, LEU429E, LEU434E, LEU500E, LEU505E, LEU506E, LEU509E, LEU513E, LEU525E, LEU631G, LEU705G, LEU710G, LEU714G, LYS456E, LYS499E, LYS527E, LYS720G, LYS732G, MET432E, MET655G, PHE433E, PHE436E, PHE517E, PHE718G, PHE722G, PRO437E, PRO514E, PRO519E, PRO636G, PRO651G, PRO724G, PRO725G, SER435E, SER524E, THR508E, THR518E, THR723G, TRP637G, TYR635G, TYR730G, VAL507E, VAL521E, VAL633G, VAL634G, VAL654G, VAL709G, VAL711G, VAL713G, VAL726G, VAL734G