Table 2:
Calcium coordination comparison for simulated A1t and 1MCX and 1QLS. The fraction columns represent the fraction of the simulation during which the coordination was present.
| A1-1/S-1 | A1-2/S-2 | ||||||
|---|---|---|---|---|---|---|---|
| Calcium | Type | Repeat | Crystal Comparison | Trajectory | Fraction | Trajectory | Fraction |
| 1 | II | I | - | G59@O | 0.783 | G59@O | 0.998 |
| V60@O | V60@O | 0.784 | V60@O | 0.998 | |||
| E62@E1 | E62@OE1 | 0.964 | E62@OE1 | 0.999 | |||
| E62@E2 | E62@OE2 | 0.922 | E62@OE2 | 1 | |||
| - | D334@OD1 | 0.195 | - | - | |||
| - | D334@OD2 | 0.414 | - | - | |||
|
| |||||||
| 2 | III | I | K97@O | K97@O | 0.166 | K97@O | 0.11 |
| L100@O | L100@O | 0.139 | - | - | |||
| - | E105@OE1 | 0.838 | E105@OE1 | 0.91 | |||
| E105@OE2 | E105@OE2 | 0.85 | E105@OE2 | 0.81 | |||
| - | E106@OE1 | 0.67 | E106@OE1 | 0.754 | |||
| - | E106@OE2 | 0.692 | E106@OE2 | 0.763 | |||
|
| |||||||
| 3 | II | II | - | A126@O | 0.63 | - | - |
| M127@O | - | - | - | - | |||
| G129@O | G129@O | 0.226 | - | - | |||
| G131@O | G131@O | 0.4 | - | - | |||
| - | D133@OD1 | 0.877 | - | - | |||
| - | D133@OD2 | 0.502 | - | - | |||
| - | E134@OE1 | 0.376 | - | - | |||
| - | E134@OE2 | 0.326 | E134@OE2 | 0.766 | |||
| - | - | - | E136@OE1 | 0.829 | |||
| D171@OD1 | D171@OD1 | 0.879 | D171@OD1 | 0.995 | |||
| D171@OD2 | D171@OD2 | 0.935 | D171@OD2 | 0.977 | |||
|
| |||||||
| 4 | II | III | - | G210@O | 0.114 | G210@O | 0.516 |
| - | E211@OE1 | 0.883 | E211@OE1 | 0.632 | |||
| - | E211@OE2 | 0.891 | E211@OE2 | 0.75 | |||
| R213@O | - | - | - | - | |||
| G215@O | - | - | - | - | |||
| E255@OE1 | E255@OE2 | 0.997 | E255@OE1 | 0.986 | |||
| E255@OE2 | E255@OE1 | 0.985 | E255@OE2 | 0.991 | |||
|
| |||||||
| 5 | II | IV | M286@O | - | - | M286@O | 0.975 |
| G288@O | - | - | G288@O | 0.761 | |||
| G290@O | - | - | G290@O | 0.762 | |||
| - | D329@OD1 | 0.627 | - | - | |||
| - | D329@OD2 | 0.578 | - | - | |||
| E330@OE1 | E330@OE1 | 0.776 | E330@OE1 | 0.996 | |||
| E330@OE2 | E330@OE2 | 0.888 | E330@OE2 | 0.992 | |||
|
| |||||||
| 6 | III | IV | L328@O | L328@O | 1 | L328@O | 0.716 |
| T311@O | T331@O | 0.991 | T331@O | 0.711 | |||
| E336@OE1 | E336@OE1 | 0.23 | E336@OE1 | 0.925 | |||
| - | E336@OE2 | 0.804 | E336@OE2 | 0.371 | |||
|
| |||||||
| 7 | III | S100A11 | D28@OD2 | D28@OD2 | 0.999 | D28@OD2 | 1 |
| N30@O | D28@OD1 | 0.999 | D28@OD1 | 0.997 | |||
| K33@O | T33@O | 0.998 | T33@O | 0.999 | |||
| E38@OE1 | E38@OE1 | 0.886 | E38@OE1 | 0.944 | |||
| E38@OE2 | E38@OE2 | 0.883 | E38@OE2 | 0.95 | |||
| - | Q74@OE1 | 0.109 | - | - | |||
| - | - | - | T105@O | 0.51 | |||
|
| |||||||
| 8 | III | S100A11 | D68@OD1 | D68@OD1 | 0.721 | D68@OD1 | 0.683 |
| - | D68@OD2 | 0.283 | D68@OD2 | 0.322 | |||
| D70@OD2 | N70@OD1 | 0.979 | N70@OD1 | 0.638 | |||
| - | D72@OD1 | 0.372 | D72@OD1 | 0.526 | |||
| D72@OD2 | D72@OD2 | 0.976 | D72@OD2 | 0.996 | |||
| Q74@O | Q74@O | 1 | Q74@O | 1 | |||
| - | D76@OD1 | 0.373 | D76@OD1 | 0.505 | |||
| - | D76@OD2 | 0.628 | D76@OD2 | 0.467 | |||
| E79@OE1 | E79@OE1 | 1 | E79@OE1 | 1 | |||
| E79@OE2 | E79@OE2 | 1 | E79@OE2 | 0.994 | |||