F003: Phe223 -NH to Cys204 =O¶
Probability density function¶
Hydrogen bonding¶
The following table presents the probability of the hydrogen bonding (within 2.5 Å).
| System | H bond |
|---|---|
| Reduced | 0.994 |
| Oxidized | 0.997 |
| Cu(I) | 0.992 |
Quantitative¶
Reduced roGFP2
| Distance (Å) | Density |
|---|---|
| 1.54 | \(2.828 \times 10^{-07}\) |
| 1.87 | \(3.286 \times 10^{+00}\) |
| 2.64 | \(1.055 \times 10^{-02}\) |
| 2.69 | \(1.267 \times 10^{-02}\) |
| 2.74 | \(5.697 \times 10^{-03}\) |
| 2.76 | \(7.666 \times 10^{-03}\) |
| 2.84 | \(3.156 \times 10^{-03}\) |
| 2.87 | \(5.008 \times 10^{-03}\) |
| 2.96 | \(7.526 \times 10^{-04}\) |
| 2.98 | \(1.810 \times 10^{-03}\) |
| 3.06 | \(2.295 \times 10^{-03}\) |
| 3.12 | \(1.207 \times 10^{-04}\) |
| 3.18 | \(1.361 \times 10^{-03}\) |
| 3.21 | \(4.286 \times 10^{-04}\) |
| 3.25 | \(2.967 \times 10^{-04}\) |
| 3.28 | \(6.760 \times 10^{-04}\) |
| 3.31 | \(5.803 \times 10^{-04}\) |
| 3.33 | \(6.558 \times 10^{-04}\) |
| 3.36 | \(1.152 \times 10^{-04}\) |
| 3.42 | \(1.119 \times 10^{-03}\) |
| 3.44 | \(3.180 \times 10^{-04}\) |
| 3.47 | \(1.050 \times 10^{-03}\) |
| 3.54 | \(1.255 \times 10^{-04}\) |
| 3.57 | \(4.999 \times 10^{-04}\) |
| 3.63 | \(1.132 \times 10^{-05}\) |
| 3.66 | \(4.164 \times 10^{-04}\) |
| 3.71 | \(1.487 \times 10^{-05}\) |
| 3.77 | \(2.290 \times 10^{-04}\) |
| 3.80 | \(3.059 \times 10^{-06}\) |
| 3.85 | \(1.833 \times 10^{-04}\) |
| 3.89 | \(3.552 \times 10^{-04}\) |
| 3.91 | \(1.222 \times 10^{-05}\) |
| 3.94 | \(3.467 \times 10^{-04}\) |
| 3.97 | \(2.756 \times 10^{-07}\) |
| 4.00 | \(2.768 \times 10^{-04}\) |
| 4.03 | \(1.468 \times 10^{-06}\) |
| 4.12 | \(1.304 \times 10^{-55}\) |
| 4.22 | \(5.491 \times 10^{-08}\) |
| 4.25 | \(3.517 \times 10^{-04}\) |
| 4.28 | \(3.884 \times 10^{-07}\) |
| 4.31 | \(7.101 \times 10^{-04}\) |
| 4.33 | \(2.271 \times 10^{-05}\) |
Oxidized roGFP2
| Distance (Å) | Density |
|---|---|
| 1.11 | \(0.000 \times 10^{+00}\) |
| 1.55 | \(1.554 \times 10^{-07}\) |
| 1.90 | \(3.373 \times 10^{+00}\) |
| 3.09 | \(6.213 \times 10^{-04}\) |
| 3.15 | \(2.431 \times 10^{-07}\) |
| 3.33 | \(1.767 \times 10^{-04}\) |
| 3.44 | \(9.457 \times 10^{-72}\) |
| 3.56 | \(3.901 \times 10^{-04}\) |
| 3.58 | \(7.591 \times 10^{-06}\) |
| 3.80 | \(8.118 \times 10^{-279}\) |
roGFP2 and Cu(I)
| Distance (Å) | Density |
|---|---|
| 1.50 | \(1.597 \times 10^{-09}\) |
| 1.53 | \(1.817 \times 10^{-04}\) |
| 1.55 | \(1.221 \times 10^{-04}\) |
| 1.87 | \(3.198 \times 10^{+00}\) |
| 2.82 | \(5.208 \times 10^{-03}\) |
| 2.87 | \(7.027 \times 10^{-03}\) |
| 2.96 | \(3.282 \times 10^{-03}\) |
| 2.99 | \(1.690 \times 10^{-03}\) |
| 3.04 | \(3.390 \times 10^{-03}\) |
| 3.09 | \(1.374 \times 10^{-03}\) |
| 3.12 | \(3.399 \times 10^{-03}\) |
| 3.15 | \(5.523 \times 10^{-04}\) |
| 3.18 | \(1.838 \times 10^{-03}\) |
| 3.20 | \(4.447 \times 10^{-04}\) |
| 3.23 | \(1.534 \times 10^{-03}\) |
| 3.26 | \(4.287 \times 10^{-04}\) |
| 3.28 | \(7.854 \times 10^{-04}\) |
| 3.30 | \(4.847 \times 10^{-04}\) |
| 3.36 | \(5.188 \times 10^{-04}\) |
| 3.42 | \(1.397 \times 10^{-05}\) |
| 3.45 | \(6.515 \times 10^{-04}\) |
| 3.49 | \(4.001 \times 10^{-06}\) |
| 3.55 | \(5.933 \times 10^{-04}\) |
| 3.58 | \(1.470 \times 10^{-06}\) |
| 3.61 | \(1.870 \times 10^{-04}\) |
| 3.64 | \(7.908 \times 10^{-06}\) |
| 3.69 | \(2.611 \times 10^{-22}\) |
| 3.74 | \(1.835 \times 10^{-07}\) |
| 3.77 | \(6.625 \times 10^{-04}\) |
| 3.80 | \(9.968 \times 10^{-07}\) |
| 3.84 | \(2.392 \times 10^{-04}\) |
| 3.87 | \(3.805 \times 10^{-06}\) |
| 3.90 | \(2.166 \times 10^{-04}\) |
| 3.93 | \(5.269 \times 10^{-06}\) |
| 4.03 | \(1.654 \times 10^{-57}\) |
| 4.13 | \(6.214 \times 10^{-08}\) |
| 4.16 | \(3.232 \times 10^{-04}\) |
| 4.19 | \(6.909 \times 10^{-07}\) |
| 4.28 | \(3.246 \times 10^{-53}\) |
| 4.37 | \(5.575 \times 10^{-08}\) |
| 4.40 | \(3.205 \times 10^{-04}\) |
| 4.44 | \(3.538 \times 10^{-08}\) |
| 4.47 | \(3.034 \times 10^{-04}\) |
| 4.50 | \(1.199 \times 10^{-06}\) |
| 4.53 | \(1.948 \times 10^{-15}\) |
| 4.57 | \(1.765 \times 10^{-07}\) |
| 4.60 | \(3.391 \times 10^{-04}\) |
| 4.62 | \(1.484 \times 10^{-05}\) |
Potential of mean force¶
Quantitative¶
Reduced roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.01 | 69.345 |
| 1.27 | 69.345 |
| 1.29 | 420.701 |
| 1.87 | -0.000 |
| 2.64 | 3.423 |
| 2.69 | 3.313 |
| 2.74 | 3.790 |
| 2.76 | 3.613 |
| 2.84 | 4.142 |
| 2.87 | 3.867 |
| 2.96 | 4.997 |
| 2.98 | 4.473 |
| 3.06 | 4.332 |
| 3.12 | 6.088 |
| 3.18 | 4.643 |
| 3.21 | 5.332 |
| 3.25 | 5.552 |
| 3.28 | 5.061 |
| 3.31 | 5.152 |
| 3.33 | 5.079 |
| 3.36 | 6.115 |
| 3.42 | 4.760 |
| 3.44 | 5.510 |
| 3.47 | 4.798 |
| 3.54 | 6.064 |
| 3.57 | 5.241 |
| 3.61 | 5.443 |
| 3.63 | 7.499 |
| 3.66 | 5.349 |
| 3.73 | 13.515 |
| 3.77 | 5.706 |
| 3.81 | 11.283 |
| 3.85 | 5.839 |
| 3.89 | 5.444 |
| 3.91 | 7.453 |
| 3.94 | 5.459 |
| 3.97 | 9.714 |
| 4.00 | 5.593 |
| 4.12 | 76.050 |
| 4.25 | 5.450 |
| 4.27 | 7.334 |
| 4.31 | 5.031 |
| 4.58 | 394.009 |
| 4.60 | 69.345 |
Oxidized roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.10 | 69.374 |
| 1.35 | 344.762 |
| 1.65 | 2.340 |
| 1.80 | 0.196 |
| 1.88 | 0.004 |
| 2.89 | 4.831 |
| 2.98 | 7.045 |
| 3.15 | 9.818 |
| 3.19 | 34.192 |
| 3.35 | 10.787 |
| 3.53 | 11.806 |
| 3.78 | 321.982 |
| 4.02 | 69.374 |
roGFP2 and Cu(I)
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.01 | 69.328 |
| 1.22 | 69.328 |
| 1.24 | 440.138 |
| 1.53 | 5.827 |
| 1.55 | 6.064 |
| 1.87 | -0.001 |
| 2.82 | 3.827 |
| 2.87 | 3.648 |
| 2.96 | 4.102 |
| 2.99 | 4.498 |
| 3.04 | 4.083 |
| 3.09 | 4.621 |
| 3.12 | 4.081 |
| 3.15 | 5.164 |
| 3.18 | 4.448 |
| 3.20 | 5.294 |
| 3.23 | 4.555 |
| 3.26 | 5.316 |
| 3.28 | 4.955 |
| 3.30 | 5.242 |
| 3.36 | 5.202 |
| 3.42 | 7.357 |
| 3.45 | 5.066 |
| 3.50 | 10.861 |
| 3.55 | 5.122 |
| 3.58 | 8.699 |
| 3.61 | 5.810 |
| 3.69 | 30.320 |
| 3.77 | 5.056 |
| 3.80 | 8.931 |
| 3.84 | 5.663 |
| 3.87 | 8.132 |
| 3.90 | 5.722 |
| 4.03 | 78.637 |
| 4.16 | 5.484 |
| 4.28 | 72.744 |
| 4.40 | 5.489 |
| 4.43 | 9.095 |
| 4.47 | 5.522 |
| 4.53 | 20.886 |
| 4.60 | 5.455 |
| 4.89 | 413.847 |
| 4.91 | 69.328 |