2TEC

molecular dynamics refinement of a thermitase-eglin-c complex at 1.98 angstroms resolution and comparison of two crystal forms that differ in calcium content

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: E-I
  • Int. Res.: 90
  • Norm. En. per Res.: -3.3599
• Hub Node: E(1)

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
E-I	-52.0493	-9.5151	-240.83	-302.3944	90	15	4	9499	0	6	6

Interface residues

• E-I: ALA114E, ALA116E, ALA159E, ALA160E, ALA161E, ALA164E, ALA173E, ALA219E, ALA227E, ARG48I, ARG51I, ARG53I, ASN106E, ASN140E, ASN163E, ASN166E, ASN170E, ASN69E, ASP105E, ASP38E, ASP46I, CYS75E, GLU39I, GLY108E, GLY110E, GLY135E, GLY136E, GLY139E, GLY162E, GLY165E, GLY206E, GLY223E, GLY40I, GLY70E, GLY70I, GLY72E, HIS65I, HIS68I, HIS71E, HIS74E, LEU104E, LEU132E, LEU134E, LEU143E, LEU221E, LEU37I, LEU45I, LEU47I, LYS8I, MET226E, PHE193E, PHE36I, PHE55I, PRO172E, PRO214E, PRO38I, PRO42I, SER107E, SER109E, SER133E, SER183E, SER191E, SER192E, SER194E, SER207E, SER220E, SER222E, SER225E, SER41I, THR111E, THR113E, THR137E, THR195E, THR224E, THR228E, THR39E, THR44I, TRP112E, TRP208E, TYR171E, TYR213E, TYR35I, TYR49I, VAL103E, VAL115E, VAL138E, VAL181E, VAL37E, VAL43I, VAL69I