A002: Cro66 OG1-CB1-CA1-C1¶
Probability density function¶
Quantitative¶
Reduced roGFP2
| Dihedral [°] | Density |
|---|---|
| -175.49 | \(1.707 \times 10^{-05}\) |
| -172.49 | \(7.272 \times 10^{-06}\) |
| -168.48 | \(2.063 \times 10^{-05}\) |
| -163.98 | \(6.781 \times 10^{-06}\) |
| -157.97 | \(8.794 \times 10^{-06}\) |
| -156.97 | \(8.367 \times 10^{-06}\) |
| -154.97 | \(9.567 \times 10^{-06}\) |
| -148.46 | \(1.838 \times 10^{-06}\) |
| -142.95 | \(9.754 \times 10^{-06}\) |
| -136.94 | \(3.593 \times 10^{-07}\) |
| -134.94 | \(2.919 \times 10^{-06}\) |
| -131.93 | \(1.092 \times 10^{-08}\) |
| -121.42 | \(1.364 \times 10^{-05}\) |
| -119.42 | \(1.578 \times 10^{-05}\) |
| -117.41 | \(8.805 \times 10^{-06}\) |
| -110.90 | \(6.277 \times 10^{-06}\) |
| -104.90 | \(2.874 \times 10^{-05}\) |
| -101.39 | \(1.600 \times 10^{-05}\) |
| -62.84 | \(3.410 \times 10^{-02}\) |
| -21.28 | \(1.550 \times 10^{-05}\) |
| -10.76 | \(3.269 \times 10^{-05}\) |
| -4.26 | \(1.146 \times 10^{-05}\) |
| 0.75 | \(6.942 \times 10^{-04}\) |
| 5.76 | \(2.866 \times 10^{-06}\) |
| 47.82 | \(1.586 \times 10^{-02}\) |
| 89.87 | \(3.298 \times 10^{-05}\) |
| 100.89 | \(1.973 \times 10^{-04}\) |
| 115.41 | \(6.783 \times 10^{-05}\) |
| 123.42 | \(1.348 \times 10^{-04}\) |
| 125.42 | \(1.096 \times 10^{-04}\) |
| 131.93 | \(1.651 \times 10^{-04}\) |
| 133.94 | \(1.672 \times 10^{-04}\) |
| 134.94 | \(1.552 \times 10^{-04}\) |
| 142.45 | \(1.225 \times 10^{-04}\) |
| 144.45 | \(1.273 \times 10^{-04}\) |
| 163.98 | \(9.278 \times 10^{-06}\) |
| 167.98 | \(1.167 \times 10^{-05}\) |
| 178.00 | \(2.801 \times 10^{-06}\) |
Oxidized roGFP2
| Dihedral [°] | Density |
|---|---|
| -172.99 | \(2.474 \times 10^{-05}\) |
| -165.98 | \(2.358 \times 10^{-05}\) |
| -158.97 | \(3.330 \times 10^{-06}\) |
| -155.47 | \(1.539 \times 10^{-05}\) |
| -148.46 | \(2.479 \times 10^{-06}\) |
| -143.95 | \(5.542 \times 10^{-06}\) |
| -138.44 | \(1.290 \times 10^{-06}\) |
| -136.44 | \(1.890 \times 10^{-06}\) |
| -132.43 | \(8.240 \times 10^{-13}\) |
| -126.93 | \(3.989 \times 10^{-36}\) |
| -120.92 | \(1.046 \times 10^{-12}\) |
| -116.41 | \(5.147 \times 10^{-06}\) |
| -111.40 | \(8.576 \times 10^{-11}\) |
| -102.39 | \(2.825 \times 10^{-05}\) |
| -100.39 | \(2.457 \times 10^{-05}\) |
| -63.34 | \(4.818 \times 10^{-02}\) |
| -23.78 | \(3.069 \times 10^{-05}\) |
| -17.27 | \(5.224 \times 10^{-05}\) |
| -15.77 | \(4.486 \times 10^{-05}\) |
| -10.76 | \(9.559 \times 10^{-05}\) |
| -6.76 | \(5.692 \times 10^{-05}\) |
| -3.76 | \(7.123 \times 10^{-05}\) |
| 8.76 | \(3.793 \times 10^{-05}\) |
| 10.76 | \(3.427 \times 10^{-05}\) |
| 17.27 | \(1.576 \times 10^{-05}\) |
| 47.32 | \(8.829 \times 10^{-04}\) |
| 93.38 | \(2.914 \times 10^{-06}\) |
| 94.38 | \(1.151 \times 10^{-06}\) |
| 97.89 | \(1.804 \times 10^{-12}\) |
| 108.40 | \(7.285 \times 10^{-71}\) |
| 118.92 | \(6.703 \times 10^{-13}\) |
| 123.92 | \(8.034 \times 10^{-06}\) |
| 128.93 | \(2.913 \times 10^{-11}\) |
| 142.45 | \(4.381 \times 10^{-94}\) |
| 155.47 | \(1.263 \times 10^{-13}\) |
| 159.97 | \(2.307 \times 10^{-06}\) |
| 164.48 | \(2.500 \times 10^{-07}\) |
| 170.49 | \(1.069 \times 10^{-05}\) |
| 174.49 | \(1.929 \times 10^{-06}\) |
roGFP2 and Cu(I)
| Dihedral [°] | Density |
|---|---|
| -174.99 | \(4.485 \times 10^{-04}\) |
| -171.99 | \(4.192 \times 10^{-04}\) |
| -167.98 | \(4.499 \times 10^{-04}\) |
| -138.94 | \(7.640 \times 10^{-06}\) |
| -135.44 | \(1.328 \times 10^{-05}\) |
| -125.42 | \(1.737 \times 10^{-06}\) |
| -117.41 | \(6.528 \times 10^{-06}\) |
| -115.41 | \(1.144 \times 10^{-05}\) |
| -63.34 | \(4.543 \times 10^{-02}\) |
| -17.77 | \(3.830 \times 10^{-06}\) |
| -15.27 | \(9.728 \times 10^{-06}\) |
| -14.27 | \(7.573 \times 10^{-06}\) |
| -8.26 | \(1.158 \times 10^{-05}\) |
| -3.76 | \(2.801 \times 10^{-06}\) |
| 0.75 | \(6.703 \times 10^{-05}\) |
| 5.76 | \(8.728 \times 10^{-06}\) |
| 12.27 | \(2.404 \times 10^{-05}\) |
| 16.27 | \(1.581 \times 10^{-05}\) |
| 47.32 | \(2.658 \times 10^{-03}\) |
| 77.36 | \(1.128 \times 10^{-04}\) |
| 87.87 | \(1.508 \times 10^{-04}\) |
| 93.38 | \(1.272 \times 10^{-04}\) |
| 98.89 | \(1.773 \times 10^{-04}\) |
| 115.91 | \(4.840 \times 10^{-05}\) |
| 116.91 | \(4.744 \times 10^{-05}\) |
| 121.42 | \(4.465 \times 10^{-05}\) |
| 126.43 | \(4.433 \times 10^{-05}\) |
| 131.93 | \(1.914 \times 10^{-05}\) |
| 136.94 | \(3.603 \times 10^{-05}\) |
| 138.94 | \(3.975 \times 10^{-05}\) |
| 144.95 | \(3.706 \times 10^{-05}\) |
| 149.46 | \(4.070 \times 10^{-05}\) |
| 155.97 | \(7.230 \times 10^{-05}\) |
| 158.97 | \(6.260 \times 10^{-05}\) |
Potential of mean force¶
Quantitative¶
Reduced roGFP2
| Dihedral [°] | PMF [kcal/mol] |
|---|---|
| -175.99 | 4.080 |
| -171.99 | 4.693 |
| -168.48 | 3.965 |
| -165.98 | 4.832 |
| -164.98 | 4.620 |
| -162.98 | 5.083 |
| -160.97 | 4.339 |
| -159.47 | 4.618 |
| -157.97 | 4.474 |
| -156.47 | 4.539 |
| -153.46 | 4.391 |
| -147.45 | 6.251 |
| -141.95 | 4.288 |
| -137.94 | 7.496 |
| -135.44 | 5.165 |
| -131.93 | 8.463 |
| -124.92 | 4.270 |
| -123.92 | 4.385 |
| -119.92 | 4.093 |
| -116.91 | 4.567 |
| -114.91 | 3.996 |
| -112.41 | 4.876 |
| -105.90 | 3.765 |
| -102.39 | 4.170 |
| -100.89 | 4.076 |
| -99.89 | 4.085 |
| -62.84 | -0.452 |
| -26.29 | 4.115 |
| -24.78 | 4.079 |
| -23.78 | 4.140 |
| -22.28 | 4.029 |
| -20.28 | 4.341 |
| -16.27 | 3.775 |
| -14.27 | 4.041 |
| -10.76 | 3.691 |
| -6.26 | 4.593 |
| 0.75 | 1.869 |
| 7.26 | 7.435 |
| 11.27 | 4.265 |
| 13.77 | 4.712 |
| 48.32 | -0.000 |
| 77.86 | 2.956 |
| 79.36 | 2.908 |
| 83.37 | 3.437 |
| 85.37 | 3.243 |
| 88.37 | 3.728 |
| 100.39 | 2.618 |
| 102.89 | 2.711 |
| 109.90 | 3.016 |
| 110.90 | 2.985 |
| 115.91 | 3.280 |
| 117.91 | 3.038 |
| 119.42 | 3.072 |
| 122.92 | 2.848 |
| 124.92 | 2.968 |
| 132.93 | 2.708 |
| 135.44 | 2.768 |
| 137.94 | 2.714 |
| 139.94 | 2.868 |
| 140.95 | 2.845 |
| 142.95 | 2.944 |
| 146.95 | 2.828 |
| 149.46 | 3.144 |
| 150.96 | 3.114 |
| 153.46 | 3.495 |
| 155.47 | 3.389 |
| 162.48 | 4.628 |
| 164.98 | 4.266 |
| 166.48 | 4.362 |
| 167.98 | 4.305 |
| 168.98 | 4.322 |
| 170.49 | 4.267 |
| 172.99 | 5.103 |
| 174.99 | 4.661 |
| 177.50 | 5.175 |
| 178.50 | 5.089 |
Oxidized roGFP2
| Dihedral [°] | PMF [kcal/mol] |
|---|---|
| -179.00 | 1.970 |
| -177.00 | 1.967 |
| -174.99 | 2.434 |
| -172.99 | 2.128 |
| -170.99 | 2.385 |
| -168.48 | 1.967 |
| -166.48 | 2.167 |
| -163.98 | 1.939 |
| -159.97 | 3.879 |
| -154.46 | 2.330 |
| -148.46 | 3.500 |
| -146.95 | 3.373 |
| -145.45 | 3.838 |
| -143.45 | 2.866 |
| -139.94 | 5.279 |
| -137.44 | 3.393 |
| -126.93 | 44.397 |
| -116.41 | 3.064 |
| -111.91 | 9.009 |
| -102.39 | 2.049 |
| -99.39 | 2.202 |
| -62.84 | -2.390 |
| -24.28 | 2.000 |
| -22.78 | 1.925 |
| -21.28 | 1.967 |
| -17.77 | 1.691 |
| -15.27 | 1.791 |
| -11.27 | 1.360 |
| -8.26 | 1.752 |
| -3.76 | 1.498 |
| -1.25 | 1.638 |
| 2.25 | 1.777 |
| 4.26 | 1.723 |
| 6.76 | 2.048 |
| 8.26 | 1.882 |
| 16.27 | 2.488 |
| 19.78 | 2.131 |
| 21.28 | 2.198 |
| 45.81 | -0.005 |
| 66.34 | 0.854 |
| 67.34 | 0.821 |
| 72.35 | 1.374 |
| 73.85 | 1.257 |
| 85.37 | 2.736 |
| 87.87 | 2.578 |
| 90.88 | 4.370 |
| 92.88 | 3.413 |
| 108.40 | 92.083 |
| 123.92 | 2.799 |
| 142.45 | 123.959 |
| 160.47 | 3.392 |
| 163.48 | 6.206 |
| 165.98 | 3.467 |
| 167.48 | 3.572 |
| 169.99 | 2.630 |
| 174.49 | 3.649 |
roGFP2 and Cu(I)
| Dihedral [°] | PMF [kcal/mol] |
|---|---|
| -176.50 | 1.031 |
| -171.49 | 1.103 |
| -167.48 | 1.036 |
| -159.47 | 1.515 |
| -156.97 | 1.501 |
| -138.94 | 3.487 |
| -137.44 | 3.135 |
| -135.94 | 3.173 |
| -134.44 | 3.048 |
| -131.43 | 3.608 |
| -129.93 | 3.434 |
| -125.92 | 4.306 |
| -120.42 | 3.531 |
| -118.41 | 3.601 |
| -115.41 | 3.246 |
| -113.41 | 3.726 |
| -110.40 | 3.061 |
| -107.90 | 3.246 |
| -104.90 | 2.615 |
| -103.39 | 2.727 |
| -63.34 | -1.694 |
| -28.79 | 2.908 |
| -27.29 | 2.712 |
| -22.78 | 3.317 |
| -21.78 | 3.257 |
| -18.28 | 3.907 |
| -15.77 | 3.379 |
| -12.27 | 3.824 |
| -7.26 | 3.156 |
| -3.25 | 4.338 |
| 0.75 | 2.192 |
| 4.26 | 3.780 |
| 6.26 | 3.292 |
| 7.76 | 3.351 |
| 11.77 | 2.837 |
| 14.27 | 3.186 |
| 45.81 | -0.009 |
| 47.82 | 0.000 |
| 49.32 | -0.006 |
| 78.86 | 1.933 |
| 81.36 | 1.742 |
| 83.37 | 1.811 |
| 89.87 | 1.671 |
| 92.38 | 1.823 |
| 99.39 | 1.606 |
| 108.90 | 2.277 |
| 110.40 | 2.167 |
| 112.91 | 2.558 |
| 114.91 | 2.387 |
| 118.92 | 2.703 |
| 120.92 | 2.426 |
| 123.92 | 2.666 |
| 127.43 | 2.397 |
| 130.93 | 3.042 |
| 131.93 | 2.939 |
| 132.93 | 2.981 |
| 138.44 | 2.492 |
| 140.45 | 2.760 |
| 142.45 | 2.426 |
| 144.95 | 2.545 |
| 146.45 | 2.443 |
| 150.46 | 2.510 |
| 154.46 | 2.106 |
| 159.97 | 2.275 |
| 166.48 | 1.731 |
| 168.48 | 1.870 |
| 173.99 | 1.347 |
| 175.49 | 1.383 |