Table III. Properties of designs on X-ray vs. NMR templates.
| Method | avg. minimum NMR − Xray energy differencea | Native-sequence recovery | SASApack | |||||
|---|---|---|---|---|---|---|---|---|
| X-ray | NMR Bestb | NMR Average | X-ray | NMR Besta | NMR Average | |||
| buried | C-RELAX | 6.7 ± 7.9 | 52.9 ± 14.2 | 49.9 ± 19.7 | 36.3 ± 13.0 | 2.7 ± 1.5 | 2.5 ± 1.8 | 4.2 ± 1.6 |
| R-RELAX | 6.6 ± 6.8 | 56.5 ± 13.7 | 58.2 ± 15.7 | 45.6 ± 11.4 | 2.1 ± 1.8 | 2.0 ± 1.6 | 4.5 ± 1.8 | |
| R-ITER | 5.6 ± 7.1 | 70.2 ± 14.7 | 61.8 ± 13.1 | 53.2 ± 13.1 | 0.7 ± 2.0 | 0.8 ± 1.0 | 3.2 ± 1.6 | |
| surface | C-RELAX | 2.13 ± 4.1 | 19.9 ± 8.8 | 28.5 ± 9.1 | 16.2 ± 6.5 | 1.07 ± 0.5 | 0.80 ± 0.6 | 1.52 ± 0.7 |
| R-RELAX | 0.17 ± 7.9 | 22.2 ± 11.1 | 34.7 ± 9.8 | 20.8 ± 6.7 | 0.81 ± 0.6 | 0.49 ± 0.6 | 1.42 ± 0.6 | |
| R-ITER | 1.12 ± 3.5 | 30.7 ± 10.1 | 38.3 ± 9.6 | 24.1 ± 7.4 | 0.39 ± 0.6 | 0.19 ± 0.6 | 1.00 ± 0.6 | |
a
The average of the difference {(lowest-energy-NMR-design) − (X-ray design)} over all structure pairs.
b
“NMR Best” refers to the best native-sequence recovery or SASApack score among NMR designs with energies less than 2 kcal/mol above the X-ray design.