Table 3. Hydrogen bonds formed in the Ca²⁺-saturated state structure after 11.1 ns of simulations.

cTnC–cTnC	Comments
Asp2(O)…(HN)…Arg83	H-bond between helix N and helix D.
Lys17(NZ)…(O)Met85	H-bond between helix A and DE linker.
Ala31(O)…(HN)Gln58	H-bond between site1 and helix C.
Ala31(NH)…(O)Gly70	H-bond between site 1 and 2.
Leu29(O)…(HN)Val72	H-bond between site 1 and 2.
cTnC—cTnI
Gln16(O)…(HN)Ala152	H-bond between the unfolded cTnC helix A and the N-terminus of cTnI-Rr/switch.
Asp33(NH)…(O)Ala31	H-bond between cTnC siteI and cTnI N-terminal extension.
Asp62(OD1)…(ND1)His35	H-bond between cTnC helix C and N-terminal extension of cTnI.
Glu63(O)…(NZ)Lys139	H-bond between cTnC helix C and cTnI-Ir.
Asp65(O)…(NZ)Lys139	H-bond between cTnC helix C and cTnI-Ir.
Glu66(O)…(NZ)Lys139	H-bond between cTnC helix C and cTnI-Ir.
Asp67(O)…(HN)Ala36	H-bond between cTnC helix C and the N-terminal extension of cTnI.
Asp67(O)…(NH)His35	H-bond between cTnC helix C and the N-terminal extension of cTnI.
Gly68(O)…(NH)His35	H-bond between cTnC helix C and the N-terminal extension of cTnI.
Ser69(O)…(HN)Thr32	H-bond between cTnC helix C and the N-terminal extension of cTnI.
Ser84(O)…(O)Arg147	H-bond between cTnC base of cTnC helix D and cTnI-Ir.
Asp87(O)…(NH)Arg146	H-bond between the base of cTnC helix D and cTnI-Ir.
Lys138(O)…(HN)Lys37	H-bond between cTnC helix G and the N-terminal extension of cTnI.
Asp141(O)…(HN)Lys37	H-bond between cTnC helix G and the N-terminal extension of cTnI.
Asn144(O)…(HN)Lys37	H-bond between cTnC site 4 and the N-terminal extension of cTnI.
Asn143(O)…(HN)Leu36	H-bond between cTnC site 4 and the start of cTnI-Ir.
cTnT-cTnC
Arg278(NH)…(OD2)Asp151
Arg278(NE)…(OD1)Asp151
cTnT-cTnI
Gln273(NE2)…(O)Glu125	H-bonds formed between cTnT and cTnI site just N-terminus to the cTnI-Ir. It probably helps keep the cTnI pinned to the cTn complex.
Gln273(NE2)…(O)Ile126

The intra- and inter-molecular hydrogen bonds formed within the cTn complex in the Ca²⁺-saturated state after 11.1 ns of simulations.