List of the protein-ligand H-bonds established during 6 molecular dynamics simulations of coronavirus 2019-nCoV protease model by Innophore in complex with different conformers of lopinavir.
sc: sidechain
bb: backbone


Conf.1
Met49 sc: H4-HO4
Asn142 sc: O5
Gly143 bb: O5
Glu166 bb: H3
Gln189 sc: O4-HO4-O2

Conf.2
Asn142 sc: O5
Glu166 bb: O4
Gln189 sc: O2

Conf.3
Ser46 sc: O3-O5
Asn142 sc: O4
Met165 sc: HN2
Gln189 sc: O1-H3
Thr190 bb: O1-HN2

Conf.4
Thr24 sc: O1
Ser46 sc: O1-O2-O4-HO4
Met165 sc: H4
Gln189 sc: O4

Conf.5
Thr24 bb: HN2
Ser46 bb/sc: bb: O2; sc: O4-HO4
Met165 sc: H4
Gln189 sc: H4-O4-HO4-O5

Conf.6
Thr26 bb: HN2
Asn142 sc: O2-O5
Gly143 bb: O2
Cys145 sc: HO4
His163 sc: HO4
His164 sc: HO4
Met165 sc: HO4
Glu166 bb/sc: bb: H4-O4-HO4; sc: H4