Table II. PROCHECK and MolProbity Z-scores for the test set, before and after minimizing the structures.
| PDB ID | Quality | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No minimization | Minimized structures | |||||||||
| PROCHECK | Molprobity | PROCHECK | Molprobity | H-bond coincidencea | ||||||
| X-ray | NMR | X-ray | NMRa | X-ray | NMRa | X-ray | NMRa | X-ray | NMRa | |
| 1AGI | 1GIO | -0.87 | -2.28 | 0.58 | 1.31 | -0.98 | -1.22 | 0.84 | 0.49 | 0.61 |
| 1BED | 2IJY | 0.43 | 0.94 | 0.02 | -22.37 | 0.83 | 0.9 | 0.74 | -0.14 | 0.82 |
| 1BP2 | 1BVM | 1.18 | -0.43 | -1.46 | -8.61 | 0.67 | 0.28 | 0.23 | 0.32 | 0.79 |
| 1C44 | 1QND | -0.55 | -2.32 | -9.66 | -0.14 | -0.63 | -1.49 | 0.43 | 0.37 | 0.63 |
| 1CHN | 1DJM | 0.71 | -0.31 | 0.91 | 0.24 | 0.75 | 0.59 | 1.18 | 0.32 | 0.70 |
| 1EKG | 1LY7 | 0.28 | -3.5 | -0.89 | -5 | -0.24 | -1.53 | 0.88 | 0.6 | 0.70 |
| 1FKJ | 1FKR | -0.55 | -4.8 | 1.09 | -3.49 | -1.49 | -1.22 | 0.98 | 0.89 | 0.77 |
| 1GNU | 1KOT | 0.35 | -3.03 | -0.56 | -17.79 | 0.04 | -0.39 | 0.92 | 0.23 | 0.80 |
| 1GPR | 1AX3 | -1.26 | -3.54 | -0.71 | 0.51 | -1.61 | -2.95 | 1.02 | 0.11 | 0.66 |
| 1GSV | 3PHY | -0.35 | -3.78 | -0.31 | -20.53 | -0.59 | -0.47 | 0.88 | -0.09 | 0.71 |
| 1HCV | 1G9E | -1.22 | -3.82 | -1.16 | -8.41 | -1.53 | -2.12 | 0.62 | -0.03 | 0.73 |
| 1IFB | 1AEL | -1.18 | -7.59 | -4.57 | -31.53 | -1.18 | -4.48 | 0.88 | -1.43 | 0.49 |
| 1IFR | 1IVT | -1.46 | -3.54 | -1.17 | -1.84 | -0.98 | -2.36 | 0.63 | -0.23 | 0.67 |
| 1J2A | 1CLH | -1.22 | -7.12 | -1.1 | -39.06 | -1.61 | -1.34 | 0.82 | -0.28 | 0.61 |
| 1JF4 | 1VRE | 2.24 | -0.34 | 0.84 | -13.98 | 2.32 | 1.57 | 1.27 | 0.03 | 0.78 |
| 1KF5 | 2AAS | -0.2 | -1.38 | 0.51 | -1.91 | -0.35 | -0.87 | 0.69 | 0.03 | 0.75 |
| 1KM8 | 1BC4 | -0.83 | -4.52 | -0.88 | -7.85 | -1.49 | -2.87 | 0.8 | 0.08 | 0.64 |
| 1LDS | 1JNJ | -1.1 | -3.89 | 0.22 | 0.38 | -1.22 | -2.64 | 1.2 | 0.09 | 0.57 |
| 1MG4 | 1UF0 | -0.94 | -2.32 | 0.57 | -0.97 | 1.18 | -1.61 | 0.83 | 0.83 | 0.65 |
| 1OPC | 2JPB | -0.43 | -2.83 | -3.57 | -9.29 | -1.26 | -0.16 | 1.1 | 0.39 | 0.74 |
| 1RRO | 2NLN | 1.65 | -1.89 | 0.58 | -22.11 | 1.06 | -1.18 | 1.21 | -0.82 | 0.59 |
| 1UOH | 1TR4 | 0.9 | 0 | 0.1 | -13.06 | 0.67 | 0.55 | 0.71 | 0.02 | 0.78 |
| 1WHO | 1BMW | -0.71 | -6.57 | 0.78 | -7.14 | -1.3 | -1.97 | 0.78 | 0.55 | 0.59 |
| 1YV6 | 1PU3 | -0.63 | -2.08 | -1.53 | -4.19 | -1.02 | -1.46 | 0.27 | -0.01 | 0.88 |
| 2CWR | 2CZN | -1.42 | -4.09 | -0.02 | -32.74 | -1.57 | -2.36 | 0.69 | 0.16 | 0.76 |
| 2E1F | 2DGZ | 1.46 | -1.69 | 0.14 | -5.4 | 1.18 | 0.75 | 0.83 | 0.6 | 0.86 |
| 2GRC | 2H60 | 2.01 | 1.38 | 0.83 | -2.31 | 1.65 | 1.3 | 0.95 | 0.72 | 0.79 |
| 2SAK | 1SSN | -0.59 | -4.13 | 0.74 | 1.45 | -0.98 | -3.27 | 0.83 | 0.49 | 0.60 |
| 2V75 | 2JPS | 2.64 | 2.12 | 0.16 | -9.45 | 2.4 | 1.89 | 0.9 | 0.6 | 0.86 |
| Min | -1.46 | -7.59 | -9.66 | -39.06 | -1.61 | -4.48 | 0.23 | -1.43 | 0.49 | |
| Max | 2.64 | 2.12 | 1.09 | 1.45 | 2.4 | 1.89 | 1.27 | 0.89 | 0.88 | |
| Mean | -0.06 | -2.67 | -0.67 | -9.84 | -0.25 | -1.04 | 0.83 | 0.17 | 0.71 | |
| Std. dev. | 1.19 | 2.37 | 2.16 | 11.04 | 1.25 | 1.57 | 0.25 | 0.48 | 0.10 | |
a
Values for NMR structures are averages over members of the ensemble.