Table 3. Pairwise inter- and intramolecular hydrogen bond summary for pSer16-PLN/SERCA REMD PCA clusters.
Hydrogen bonds were measured according to Table 2.
| Cluster | Average hydrogen bonds per frame | ||||||
|---|---|---|---|---|---|---|---|
| E2 | K3 | R9 | R13 | R14 | S16 | E19 | |
| 1 | K365 (0.04) R556 (0.03) K397 (0.02) |
D557 (0.01) | D557 (0.14) S16 (0.13) E392 (0.02) |
S16 (0.59)
E606 (0.02) |
S16 (0.72)
E606 (0.04) |
R14 (0.72)
R13 (0.59) R604 (0.54) K605 (0.30) R9 (0.13) |
K328 (0.07) K329 (0.02) |
| 2 | K365 (0.07) R556 (0.03) |
D399 (0.01) |
S16 (0.55)
E606 (0.03) |
S16 (0.21)
E19 (0.06) E748 (0.02) D616 (0.01) |
S16 (0.81)
E606 (0.06) |
R14 (0.81)
R9 (0.55) R13 (0.21) K605 (0.16) R604 (0.01) |
K328 (0.10) R13 (0.06) |
| 3 | K365 (0.12) K3 (0.02) R556 (0.01) |
D399 (0.03) D557 (0.02) E2 (0.02) |
S16 (0.82)
E606 (0.05) |
S16 (0.07)
E748 (0.03) |
S16 (0.85)
E606 (0.01) |
R14 (0.85)
R9 (0.82) R13 (0.07) K605 (0.05) |
- |
| 4 | R556 (0.09) K365 (0.06) R560 (0.02) R638 (0.01) K400 (0.01) |
D557 (0.03) |
S16 (0.28)
E606 (0.05) |
S16 (0.57)
E19 (0.03) |
S16 (0.86)
E606 (0.02) |
R14 (0.86)
R13 (0.57) R9 (0.28) |
K328 (0.09) R13 (0.03) K329 (0.02) |
| 5 | R556 (0.07) K365 (0.05) K3 (0.03) K400 (0.03) R638 (0.03) |
399 (0.04) E2 (0.03) |
S16 (0.16)
E606 (0.05) |
S16 (0.77) | S16 (0.77) |
R13 (0.77)
R14 (0.77) R9 (0.16) K328 (0.03) K329 (0.02) |
R325 (0.19) K328 (0.13) K464 (0.02) |
| 6 | R556 (0.06) K3 (0.04) |
E2 (0.04) | D399 (0.08) E394 (0.05) |
S16 (0.84) |
S16 (1.14)
E392 (0.25) |
R14 (1.14)
R460 (0.89) R13 (0.84) K464 (0.11) K329 (0.07) R325 (0.01) |
K328 (0.21) K329 (0.04) K464 (0.03) |
| 7 | K365 (0.14) | - |
E19 (0.03)
D616 (0.02) |
E748 (0.54) E606 (0.03) |
S16 (0.36) | R325 (1.18) R14 (0.36) K329 (0.31) K328 (0.25) |
R9 (0.03) |
| 8 | K397 (0.10) K400 (0.03) |
E644 (0.01) | E394 (0.23) | S16 (0.67) |
S16 (1.22)
E392 (0.65) |
R14 (1.22)
R13 (0.67) R460 (1.35) |
R325 (0.45) K328 (0.44) K329 (0.37) |