Table 1.
Percentage of peptides in each sequence that are in monomer, non-fibrillar β-sheet, disordered aggregates and fibril conformations at the end of low temperature (T*=0.13), intermediate temperatures (T*=0.17, 0.175), and high temperature (T*=0.18) simulations at 10mM concentration. Values in parenthesis indicate error bars. We compared final structures at high temperature (T*=0.18) with the experimental results (Growth in vitro).
| De Novo Designed Sequence | T* | % of monomers | % of non-fibril β-sheets | % of disordered aggregates | % of fibrils | Structure | Growth in vitro |
|---|---|---|---|---|---|---|---|
| STVIIE | 0.13 | 0.0(0.0) | 8.5(8.4) | 1.0(0.8) | 90.5(7.8) | Ordered | |
| STVIFE | 0.13 | 0.0(0.0) | 10.6(7.1) | 0.9(0.7) | 88.5(6.6) | Ordered | |
| STVIVE | 0.13 | 0.0(0.0) | 27.0(17.7) | 0.0(0.0) | 73.0(17.7) | Ordered | |
| STAIIE | 0.13 | 0.0(0.0) | 29.4(18.8) | 0.0(0.0) | 70.6(18.7) | Ordered | |
| STVIAE | 0.13 | 0.0(0.0) | 33.4(25.0) | 0.0(0.0) | 66.6(25.1) | Ordered | |
| STVIGE | 0.13 | 0.0(0.0) | 60.2(9.8) | 0.0(0.0) | 39.8(9.8) | Slightly Ordered | |
| STVIEE | 0.13 | 0.0(0.0) | 94.7(10.5) | 0.0(0.0) | 5.3(10.5) | Slightly Ordered | |
|
| |||||||
| STVIIE | 0.17 | 2.2(1.4) | 11.3(6.2) | 0.5(0.3) | 86.0(7.4) | Ordered | |
| STVIFE | 0.17 | 0.2(0.2) | 1.0(0.2) | 0.2(0.0) | 98.6(0.4) | Ordered | |
| STVIVE | 0.17 | 5.8(2.5) | 12.1(4.3) | 0.9(0.2) | 81.2(6.6) | Ordered | |
| STAIIE | 0.17 | 15.8(4.6) | 8.2(4.6) | 2.9(1.5) | 73.2(9.1) | Ordered | |
| STVIAE | 0.17 | 10.8(3.0) | 13.5(8.6) | 1.7(0.7) | 74.0(9.3) | Ordered | |
| STVIGE | 0.17 | 56.1(1.2) | 24.0(1.8) | 20.0(0.6) | 0.0(0.0) | Disordered | |
| STVIEE | 0.17 | 26.1(1.4) | 69.8(2.0) | 4.0(0.7) | 0.0(0.0) | Slightly Ordered | |
|
| |||||||
| STVIIE | 0.175 | 8.7(3.3) | 8.0(4.7) | 1.6(0.6) | 81.8(7.5) | Ordered | |
| STVIFE | 0.175 | 3.3(1.6) | 2.9(1.4) | 0.6(0.3) | 93.2(1.9) | Ordered | |
| STVIVE | 0.175 | 15.4(3.8) | 10.5(3.9) | 3.3(1.3) | 70.9(8.0) | Ordered | |
| STAIIE | 0.175 | 41.4(2.7) | 35.6(5.3) | 16.5(2.6) | 6.5(10.2) | Disordered | |
| STVIAE | 0.175 | 41.0(1.5) | 41.3(2.5) | 15.2(1.0) | 2.5(1.6) | Disordered | |
| STVIGE | 0.175 | 66.2(1.2) | 12.1(1.1) | 21.7(0.4) | 0(0.0) | Disordered | |
| STVIEE | 0.175 | 55.4(3.7) | 29.1(6.0) | 15.5(2.3) | 0(0.0) | Disordered | |
|
| |||||||
| STVIIE | 0.18 | 21.6(4.0) | 9.3(3.4) | 5.2(1.9) | 64.0(8.2) | Ordered | Yes |
| STVIFE | 0.18 | 9.4(3.8) | 2.9(1.7) | 1.4(0.6) | 86.2(5.2) | Ordered | Yes |
| STVIVE | 0.18 | 40.7(6.1) | 20.9(7.5) | 15.0(4.7) | 23.4(18.2) | Disordered | No |
| STAIIE | 0.18 | 58.7(1.0) | 18.2(1.1) | 23.0(0.2) | 0.1(0.1) | Disordered | No |
| STVIAE | 0.18 | 58.8(0.5) | 16.6(0.6) | 24.4(0.3) | 0.2(0.1) | Disordered | No |
| STVIGE | 0.18 | 72.0(0.3) | 6.5(0.1) | 21.5(0.4) | 0.0(0.0) | Disordered | No |
| STVIEE | 0.18 | 68.9(0.9) | 10.8(1.2) | 20.2(0.6) | 0.0(0.0) | Disordered | No |