Table 2. Hydrogen bonds formed in the Ca2+-free state structure after 9.5 ns of simulations.
| cTnC–cTnC | Comments |
| Met1(NH)…(O)Thr71 | H-bonds between the first amino acid of cTnC and the site 2 of cTnC. |
| Asp2(NH)…(O)Glu76 | H-bond between cTnC residue 2 and helix D. |
| Tyr5(O)…(HN)Arg83 | H-bond between residue 5 and Arg82 situated at the base of helix D. |
| Tyr5(O)…(HN)Lys90 | H-bond between residue 5 and lys90 situated at the middle of the DE linker. |
| Tyr5(O)…(O)Glu94 | H-bond between residue 5 and Glu94 was possible due to the unfolding of helixE. |
| Gly30(O)…(HN)Val72 | H-bond between sites 1 and 2. |
| Asp33(O)…(HN)Ser69 | H-bond between sites 1 and 2. |
| Asp33(HN)…(O)Ser69 | H-bond between sites 1 and 2. |
| Ser37(HN)…(O)Ser69 | H-bond between sites 1 and 2. |
| Arg83(N)…(OE2)Glu94 | H-bond formed between DE linker residues. |
| Gly91(NH)…(OE1)Glu161 | H-bond between cTnC terminal residue and the DE linker. |
| Glu96(OE2)…(OH)Tyr150 | H-bond between the unfolded helix E and helix H. |
| Glu161(OE1)…(HN)Gly91 | H-bond between the cTnC C-terminal amino acid and the centre of the DE linker. |
| cTnC—cTnI | |
| Asp2(O)…(HN)Lys37 | H-bond between cTnC residue 2 and the N-terminal extension of cTnI. |
| Asp3(O)…(HN)Lys51 | H-bond between the N-terminal of cTnC and cTnI. |
| Glu32(O)…(NH)Glu33 | H-bond between cTnC site2 residue and the N-terminal extension of cTnI. |
| Glu32(OE1)…(OG1)Thr32 | H-bond between cTnC site2 residue and the N-terminal extension of cTnI. |
| Leu48(O)…(HN)Gln157 | H-bond between cTnC and cTnI-Rr/switch. |
| Arg46(NH)…(O)Ala158 | H-bond between cTnC and cTnI-Rr/switch. |
| Met60(O)…(HN)Arg146 | H-bond between cTnC helix C and cTnI-Ir. |
| Asp62(NH)…(O)Thr144 | H-bond between cTnC helix C and cTnI-Ir. |
| Asp65(NH)…(O)Lys139 | H-bond between cTnC helix C and cTnI-Ir. |
| Asp67(OD1)…(ND1)His35 | H-bond between cTnC site 2 and the N-terminal extension of cTnI. |
| Glu135(O)…(HN)Lys38 | H-bond between cTnC helix G and the N-terminal extenion of cTnI. |
| Asp139(O)…(NH)Lys38 | H-bond between cTnC helix G and the N-terminal extenion of cTnI. |
| Asp139(O)…(HN)Lys37 | H-bond between cTnC helix G and the N-terminal extenion of cTnI. |
| Asn143(O)…(NE)Arg137 | H-bond between cTnC site 4 and cTnI-Ir. |
| Asn143(OD1)…(NH)Gly138 | H-bond between cTnC site 4 and cTnI-Ir. |
| Leu154(O)…(HN)Lys141 | H-bond between cTnC helix H and the cTnI-Ir. |
| Phe156(O)…(HN)Lys37 | H-bond between cTnC c-terminal and the N-terminal extension of cTnI. |
| cTnC-cTnT-cTnI | |
| TnC_Glu95(O)…(NH2)Arg267_TnT TnC_Glu95(OE2)…(N)Leu129_TnI | H-bond formed because of the unfolding of helix E. This region is seen as arching towards cTnI. |
| TnC_Glu96(OE2)…(NE)Arg267_TnT TnC_Glu96(OE1)…(NH2)Arg267_TnT TnC_Glu96(OE1)…(NH2)Ala127_TnI | H-bond formed because of the unfolding of helix E. |
| cTnI-cTnT | |
| Glu125(N)…(OG1)Thr284 | H-bonds formed between the the unfolded region of cTnI 120–131. |
| Ile126(O)…(HN)Arg278 | |
| Asp128(O)…(ND2)Asn271 | |
| Gln131(OE1)…(N)Gln272 |
The intra- and inter-molecular hydrogen bonds formed within the cTn complex in the Ca2+-free state after 9.5 ns of simulations.