Table 2 Analysis of the 100 conformers of nph SH3 domain refined in water.
(a) | PROCHECK core (%) | PROCHECK allowed (%) | PROCHECK disallowed(%) | WHATIF Z score NQACHK |
|---|---|---|---|---|
full | 68.8 ± 6.2 | 27.4 ± 5.5 | 1.2 ± 1.5 | -2.1 ± 0.7 |
reduced | 64.5 ± 5.7 | 30.7 ± 5.2 | 1.9 ± 2.1 | -2.5 ± 0.7 |
(b) | WHATIF | WHATIF | WHATIF | WHATIF |
Z score | Z score | Z score | ||
RAMCHK | C12CHK | BBCCHK | BMPCHK | |
full | -5.3 ± 0.9 | -2.7 ± 0.7 | -3.9 ± 1.3 | 14.6 ± 3.8 |
reduced | -5.8 ± 0.8 | -2.8 ± 0.6 | -4.8 ± 1.5 | 15.0 ± 3.6 |
(c) | Backbone RMSD (Å) | Heavy atom RMSD (Å) | NOE viol ≥ 0.3 Å | NOE RMS violations |
full | 1.1 ± 0.2 | 1.8 ± 0.2 | 12.0 ± 3.6 | 1.1E-01 ± 2.2E-02 |
reduced | 1.3 ± 0.3 | 2.1 ± 0.3 | 13.1 ± 3.6 | 1.23E-01 ± 2.8E-02 |