Table 5.

The mean and standard deviation of the interaction energy for individual hydrogen bonds in the native and extended states for the CHARMM22/TIP3P/NaCl treatment, plus the energy difference. In each case, the donor and acceptor heavy atoms are reported, using residue names, residue numbers, and CHARMM atom names. Only the fifteen contacts with the greatest persistence are shown. The results for all persistent contacts can be found in Supplementary information Table S1.

Donor atom	Acceptor atom	Persistence	Native EHB (kcal/mol)	Extended EHB (kcal/mol)	ΔEHB (kcal/mol)
PHE47 N	SER43 O	0.96 ± 0.06	−6.1 ± 0.3	−5.4 ± 0.2	−0.7
LYS48 N	ASP44 O	0.99 ± 0.01	3.9 ± 0.2	4.5 ± 0.3	−0.6
PHE51 N	PHE47 O	0.99 ± 0.01	0.3 ± 0.3	2.1 ± 0.2	−1.7
ARG55 NE	ASP44 OD1/ASP44 OD2	1.00 ± 0.00	−100.1 ± 0.2	−99.2 ± 0.4	−1.0
ARG55 NH1/ARG55 NH2	ASP44 OD1/ASP44 OD2	1.00 ± 0.00	−97.1 ± 0.0	−94.1 ± 0.4	−3.0
PHE58 N	THR54 O	1.00 ± 0.01	−8.7 ± 0.2	−7.8 ± 0.2	−1.0
ALA59 N	ARG55 O	0.96 ± 0.02	−2.2 ± 0.2	−0.8 ± 0.2	−1.4
GLN66 N	PRO62 O	0.99 ± 0.01	−4.9 ± 0.2	−3.9 ± 0.2	−0.9
GLN67 N	LEU63 O	1.00 ± 0.00	0.6 ± 0.2	1.1 ± 0.3	−0.5
HIS68 N	TRP64 O	0.99 ± 0.01	2.6 ± 0.2	3.8 ± 0.2	−1.2
LEU69 N	LYS65 O	0.99 ± 0.01	0.4 ± 0.2	1.5 ± 0.2	−1.1
LYS70 N	GLN66 O	0.99 ± 0.01	0.7 ± 0.2	1.7 ± 0.2	−1.0
LYS71 N	GLN67 O	0.99 ± 0.01	0.4 ± 0.3	1.8 ± 0.2	−1.4
GLU72 N	HIS68 O	0.99 ± 0.01	−2.0 ± 0.3	−0.9 ± 0.2	−1.1
LYS73 N	LEU69 O	0.95 ± 0.03	1.6 ± 0.2	1.3 ± 0.4	0.3
		Mean	−14.0	−13.0	−1.1