Table 3. Percentage of time that a hydrogen bond is present in water and methanol simulations at the window around the minimum of the PMF as determined by the restraining distance R0.
ARG | LYSH | THR | SER | TYR | ASN | GLN | ASP | GLU | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
wat | met | wat | met | wat | met | wat | met | wat | met | wat | met | wat | met | wat | met | wat | met | |
GUA-N1 | 0 | 0 | 0 | 0 | 2 | 11 | 4 | 11 | 0 | 4 | 1 | 8 | 1 | 9 | 54 | 92 | 53 | 77 |
GUA-N2 | 0 | 0 | 0 | 0 | 3 | 9 | 4 | 10 | 0 | 4 | 3 | 11 | 2 | 11 | 32 | 79 | 33 | 88 |
GUA-O6 | 0 | 32 | 8 | 30 | 2 | 6 | 3 | 7 | 0 | 1 | 2 | 13 | 1 | 11 | 0 | 0 | 0 | 0 |
GUA-N7 | 0 | 28 | 7 | 24 | 2 | 4 | 2 | 3 | 0 | 1 | 3 | 10 | 2 | 4 | 0 | 0 | 0 | 0 |
CYT-O2 | 3 | 59 | 11 | 36 | 4 | 14 | 7 | 13 | 0 | 3 | 4 | 16 | 4 | 16 | 0 | 0 | 0 | 0 |
CYT-N3 | 2 | 35 | 5 | 17 | 3 | 6 | 3 | 1 | 0 | 1 | 5 | 17 | 3 | 17 | 0 | 0 | 0 | 0 |
CYT-N4 | 0 | 0 | 0 | 0 | 5 | 10 | 4 | 12 | 0 | 7 | 4 | 22 | 4 | 16 | 37 | 76 | 36 | 80 |
URA-N3 | 0 | 0 | 0 | 0 | 5 | 13 | 5 | 14 | 0 | 0 | 1 | 7 | 4 | 9 | 45 | 31 | 33 | 26 |
THY-N3 | 0 | 0 | 0 | 0 | 6 | 9 | 8 | 19 | 0 | 0 | 0 | 4 | 3 | 9 | 44 | 62 | 28 | 68 |
We only show hydrogen bonds that were present more than 20% of the time.