TABLE 2.
The abundance and structure properties of the well-ordered associated subunit pairs (ASP)
| NFGAIL
| ||||||||
|---|---|---|---|---|---|---|---|---|
| NFGAIL parallel dimer
|
NFGAIL anti-parallel dimer
|
|||||||
| Subunit Associated mode
|
β-sheet extension
|
β-sheet stacking
|
β-sheet extension
|
β-sheet stacking
|
||||
| Parallel | Antiparallel | Parallel | Antiparallel | Parallel | Antiparallel | Parallel | Antiparallel | |
| No. of ASP* (full 23 ns) | 2520 | 3477 | 7081 | 1743 | 2902 | 118 | 2915 | 1477 |
| Interstrand (Å) | 4.5 ± 0.1 | 4.5 ± 0.1 | – | – | 4.6 ± 0.2 | 4.7 ± 0.3 | – | – |
| Intersheet (Å) | – | – | 9.2 ± 1.1 | 8.8 ± 1.1 | – | – | 7.8 ± 0.6 | 9.8 ± 1.1 |
| Fraction (last 2 ns)† | 0.06 | 0.05 | 0.09 | 0.03 | 0.05 | 0.02 | 0.07 | 0.06 |
| NAGAIL
| ||||||||
| NAGAIL parallel dimer
|
NAGAIL antiparallel dimer
|
|||||||
| SubunitAssociated mode
|
β-sheet extension
|
β-sheet stacking
|
β-sheet extension
|
β-sheet stacking
|
||||
| Parallel
|
Antiparallel
|
Parallel
|
Antiparallel
|
Parallel
|
Antiparallel
|
Parallel
|
Antiparallel
|
|
| No. of ASP (full 23 ns) | 3669 | 930 | 2538 | 1009 | 2698 | 3409 | 1025 | 560 |
| Interstrand (Å) | 4.6 ± 0.2 | 4.6 ± 0.2 | – | – | 4.5 ± 0.1 | 4.6 ± 0.1 | – | – |
| Intersheet (Å) | – | – | 6.7 ± 0.6 | 8.3 ± 1.0 | – | – | 7.0 ± 1.6 | 6.6 ± 1.2 |
| Fraction (last 2 ns) | 0.11 | 0.02 | 0.04 | 0.04 | 0.04 | 0.08 | 0.02 | 0.01 |
*
The number of observed specific type of associated subunit pairs (ASP) in the simulations.
†
The fraction of the well-ordered subunit pairs over all subunit pairs (summation of all possible subunit pairs provided by every oligomer) A dimer, a tetramer, a heptamer or an octamer provides 0, 1, 2, and 3 subunit pairs, respectively.