TABLE 1.
Percentage of hydrogen bond according to the d1–d3 and d5–d6 distances defined in Fig. 1 for the three simulated systems
Distance | H-bond | HPH5–FR | LPH5–FR | LPH3–FR |
---|---|---|---|---|
d1 | D153_O1…HN1_H194 | 100 | 100 | 0 |
d2 | D153_O2…HN1_H194 | 96 | 75 | 32 |
d3 | H194_N2…HO3_S368 | 81 | 90 | 98 |
d5 | S1-R_ Oγ … HN3_ S368 | 100 | 86 | 15 |
d6 | S1-R_ Oγ … HN4_N295 | 34 | 6 | 34 |
S368_O3…HN_S1-R | 71 | 10 | 0 |