D004: Thr203 OG1 to H2O¶
Probability density function¶
Quantitative¶
Reduced roGFP2
| Distance (Å) | Density |
|---|---|
| 1.40 | \(9.042 \times 10^{-26}\) |
| 1.81 | \(1.329 \times 10^{-01}\) |
| 2.31 | \(4.826 \times 10^{-02}\) |
| 2.82 | \(1.249 \times 10^{-01}\) |
| 3.53 | \(4.197 \times 10^{-02}\) |
| 5.35 | \(4.836 \times 10^{-01}\) |
| 7.17 | \(8.469 \times 10^{-04}\) |
| 7.57 | \(1.975 \times 10^{-03}\) |
| 8.38 | \(1.198 \times 10^{-04}\) |
| 8.58 | \(3.298 \times 10^{-04}\) |
| 8.99 | \(1.420 \times 10^{-05}\) |
Oxidized roGFP2
| Distance (Å) | Density |
|---|---|
| 1.40 | \(3.559 \times 10^{-117}\) |
| 1.81 | \(1.001 \times 10^{-02}\) |
| 2.31 | \(3.761 \times 10^{-03}\) |
| 2.72 | \(1.394 \times 10^{-02}\) |
| 3.93 | \(1.100 \times 10^{-03}\) |
| 5.25 | \(6.578 \times 10^{-01}\) |
| 6.87 | \(2.104 \times 10^{-03}\) |
| 7.17 | \(3.209 \times 10^{-03}\) |
| 8.58 | \(6.621 \times 10^{-06}\) |
| 8.89 | \(5.541 \times 10^{-04}\) |
| 8.99 | \(4.555 \times 10^{-07}\) |
roGFP2 and Cu(I)
| Distance (Å) | Density |
|---|---|
| 1.40 | \(1.720 \times 10^{-36}\) |
| 1.91 | \(1.744 \times 10^{-01}\) |
| 2.21 | \(1.159 \times 10^{-01}\) |
| 2.82 | \(5.218 \times 10^{-01}\) |
| 3.73 | \(7.794 \times 10^{-02}\) |
| 4.24 | \(1.538 \times 10^{-01}\) |
| 4.74 | \(1.159 \times 10^{-01}\) |
| 4.94 | \(1.246 \times 10^{-01}\) |
| 6.06 | \(2.722 \times 10^{-02}\) |
| 6.46 | \(2.639 \times 10^{-02}\) |
| 6.66 | \(3.656 \times 10^{-02}\) |
| 6.87 | \(3.186 \times 10^{-02}\) |
| 7.07 | \(3.750 \times 10^{-02}\) |
| 7.27 | \(3.355 \times 10^{-02}\) |
| 7.47 | \(3.629 \times 10^{-02}\) |
| 9.70 | \(6.888 \times 10^{-05}\) |
roGFP2 and Na+
| Distance (Å) | Density |
|---|---|
| 1.40 | \(4.113 \times 10^{-49}\) |
| 1.81 | \(2.385 \times 10^{-01}\) |
| 2.31 | \(9.069 \times 10^{-02}\) |
| 2.72 | \(2.173 \times 10^{-01}\) |
| 3.53 | \(6.835 \times 10^{-02}\) |
| 4.94 | \(2.845 \times 10^{-01}\) |
| 7.07 | \(5.554 \times 10^{-02}\) |
| 9.09 | \(3.618 \times 10^{-03}\) |
Potential of mean force¶
Quantitative¶
Reduced roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.10 | 425.720 |
| 1.81 | 0.770 |
| 2.31 | 1.373 |
| 2.82 | 0.807 |
| 3.53 | 1.457 |
| 5.35 | -0.001 |
| 7.17 | 3.784 |
| 7.57 | 3.279 |
| 8.89 | 4.677 |
| 9.19 | 133.734 |
| 9.39 | 68.202 |
| 9.90 | 68.202 |
Oxidized roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.10 | 68.368 |
| 1.30 | 399.264 |
| 1.61 | 3.862 |
| 2.31 | 3.061 |
| 2.72 | 2.280 |
| 3.93 | 3.794 |
| 5.25 | -0.018 |
| 6.87 | 3.407 |
| 7.17 | 3.156 |
| 8.89 | 4.203 |
| 9.19 | 169.241 |
| 9.39 | 68.368 |
| 9.90 | 68.368 |
roGFP2 and Cu(I)
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.10 | 413.236 |
| 1.91 | -0.321 |
| 2.21 | -0.077 |
| 2.82 | -0.974 |
| 3.73 | 0.159 |
| 4.24 | -0.246 |
| 4.74 | -0.077 |
| 4.94 | -0.120 |
| 6.06 | 0.787 |
| 6.46 | 0.805 |
| 6.66 | 0.611 |
| 6.87 | 0.693 |
| 7.07 | 0.596 |
| 7.27 | 0.662 |
| 7.47 | 0.615 |
| 9.70 | 4.351 |
| 9.90 | 3.228 |
roGFP2 and Na+
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.30 | 239.007 |
| 1.51 | 3.899 |
| 2.31 | 0.513 |
| 2.72 | -0.008 |
| 3.53 | 0.681 |
| 4.94 | -0.169 |
| 7.07 | 0.805 |
| 9.09 | 2.433 |
| 9.49 | 2.017 |