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. 2021 Nov 12;17(11):e1009603. doi: 10.1371/journal.pcbi.1009603

Table 3. Hydrogen bonding probabilities.

Donor Acceptor Probability (%)
w/ Mg2+ w/o Mg2+
Q1 / Q0 N4 U6 O4 85.4 / 95.4a 92.1 / 95.6
C15 N4 Q1 / Q0 O1 94.9 / 92.2 42.6 / 18.9
Q1 / Q0 N1 C15 N3 91.3 / 95.2 43.7 / 19.4
Q1 / Q0 N5 C15 O2 87.7 / 96.4 52.2 / 69.0
Q1 / Q0 N1 C15 O2 30.7 / 45.1 71.1 / 87.8
A29 N6 Q1 / Q0 N2 87.8 / 98.5 98.8 / 99.7
Q1 / Q0 N5 A29 N1 85.5/ 82.6 95.8 / 93.8
Q1 N3 G5 O6 / N7 21.6 / 18.9b 50.3 / 6.4
Q1 N3 G11 N7 32.6 20.1
A29 N6 L1 / L2 O2 86.5 / 76.7 76.4 / 94.0
L3 N1 U6 O4 / A29 N1 55.2 / 27.6 52.9/ 14.0
L1 N1 G5 O6 / N7 37.0 / 52.3 7.8 / 16.9

a “/” separates the hydrogen bonding probabilities for two different donors or acceptors listed in the same row.

b Entries listed in italic are for Q1 and L1 methylamines as hydrogen bond donors.