Benchmark set

CABS-dock performance for 103 bound cases and 68 unbound cases (listed in rows) in 3 independent prediction runs (shown in separate columns). The table shows the lowest ligand-rmsd values (calculated on the peptide only after superimposition of the receptor structures) among: all 10,000 models (all), top 1000 models (top 1k, selected during filtering and clustering procedure), top 100 models (top 100, selected through further clustering) and top 10 final models (top 10). Last column shows the lowest rmsd values obtained in three prediction runs.

For each prediction run presented in the table below, sets of top scored models (1000, 100 and 10) and the lowest rmsd models are available for download in all-atom resolution (for reconstruction of 10k trajectories, you can use modeller script on your local CPU). These data can be download:

  • for the chosen prediction run - this is possible by left-clicking in the table below on the appropriate rmsd value to download sets of 1k, 100 or 10 models; or the models with the lowest rmsd value (from sets of 10k, 1k, 100 or 10 models).
  • for entire benchmark set - all the models are stored in the archive file that has a size of ~8GB (~75GB after decompressing from tar.xz archive). The archive can be uncompressed using 7-zip software for example.

Note that in the data for download, each prediction run is labeled by an unique identifier of CABS-dock server job. The identifiers can be also used for a quick display of the job results in the server interface (https://biocomp.chem.uw.edu.pl/CABSdock/job/job_identifier/). Additionally, each set of models is supplied with rmsd statistics and CABS-dock energy values (available in table.txt files, see attached README file for the table legend).

The rmsd is calculated on the peptide only, after superimposition of the receptor structures. We’ve decided to set up an arbitrary cut-off of 5.5 Å (between low and medium accuracy models) on the basis of the work benchmarking the Rosetta FlexPepDock protocol for the refinement of coarse models of protein-peptide complexes ( Raveh, B., London, N. and Schueler-Furman, O. (2010), Proteins, 78: 2029–2040) . In that work, the authors defined an effective “basin of attraction” of 5.5 Å resolution, from which the FlexPepDock protocol is able to reliably recover near-native protein - peptide models (in 91% o f bound docking cases). Importantly, low-quality prediction (as defined by the 5.5 Å cut-off) doesn’t mean that the obtained models are useless for further refinement. In the FlexPepDock benchmark, starting the refinement from structures of 6.5 – 7.5 Å resolution resulted in near-native models in 48% of cases of bound docking (op. cit.).

Legend

font style: High-quality prediction: rmsd < 3 Å, Medium-quality prediction: 3 Å ≤ rmsd ≤ 5.5 Å, Low-quality prediction: rmsd > 5.5 Å
icons: - link to the project, - link to the input structure (pdb), - bounded structure not found in the pdb database.
Click on the rmsd value for details.

Input structures Bound, run 1 Bound, run 2 Bound, run 3 Bound, best results Unbound, run 1 Unbound, run 2 Unbound, run 3 Unbound, best results Length
bound unbound 10k 1k 100 10 10k 1k 100 10 10k 1k 100 10 10k 1k 100 10 10k 1k 100 10 10k 1k 100 10 10k 1k 100 10 10k 1k 100 10 bnd lig ubnd
1AWR 2ALF 1.51 2.48 2.92 2.83 1.99 1.99 2.82 5.52 1.86 1.89 2.83 3.97 1.51 1.89 2.82 2.83 1.74 2.42 2.70 4.10 2.17 2.29 3.38 3.46 1.80 1.81 2.75 2.55 1.74 1.81 2.70 2.55 164 6 164
1CE1 1UM5 1.73 2.14 3.34 4.23 2.76 3.31 3.76 5.45 3.12 3.48 4.32 3.86 1.73 2.14 3.34 3.86 3.05 3.05 3.34 3.93 3.54 3.54 5.67 4.78 4.32 4.32 5.89 7.93 3.05 3.05 3.34 3.93 431 8 433
1CKA 2DVJ 3.45 3.54 4.73 5.03 3.40 3.73 4.36 5.08 3.09 3.37 4.03 4.45 3.09 3.37 4.03 4.45 2.82 3.29 5.09 7.70 2.96 3.30 5.85 6.15 3.35 5.10 6.38 7.20 2.82 3.29 5.09 6.15 57 9 228
1CZY 1CZZ 2.68 4.51 11.58 18.99 1.91 2.21 2.40 3.05 2.39 3.37 6.06 11.05 1.91 2.21 2.40 3.05 2.56 2.56 3.62 3.81 2.03 2.33 2.58 3.21 2.06 2.83 3.15 5.68 2.03 2.33 2.58 3.21 168 7 187
1D4T 1D1Z 4.80 5.61 7.37 8.17 1.97 1.97 2.20 2.63 2.15 2.97 3.18 3.85 1.97 1.97 2.20 2.63 5.26 5.26 7.09 7.48 5.11 5.59 6.85 10.01 5.17 5.33 7.21 8.02 5.11 5.26 6.85 7.48 104 11 101
1DDV 1I2H 2.52 2.94 3.97 3.82 3.24 3.88 4.75 4.07 3.08 3.53 4.70 6.92 2.52 2.94 3.97 3.82 2.71 3.33 3.95 4.31 3.77 3.77 8.36 10.09 3.29 3.33 4.64 4.63 2.71 3.33 3.95 4.31 104 6 138
1DKX 8.49 8.49 9.11 8.84 7.93 7.93 8.19 9.40 9.59 9.74 10.29 12.78 7.93 7.93 8.19 8.84 219 7
1EG4 1EG3 6.73 8.61 8.97 11.08 9.57 11.38 12.26 16.18 6.57 13.12 13.39 13.70 6.57 8.61 8.97 11.08 6.17 10.80 14.45 16.05 6.67 8.44 12.43 22.77 7.47 9.46 14.72 15.02 6.17 8.44 12.43 15.02 260 13 260
1ELW 1.96 1.96 2.53 3.80 2.18 2.94 3.30 4.87 2.56 2.56 3.38 4.57 1.96 1.96 2.53 3.80 117 8
1ER8 1OEW 6.33 6.92 6.92 6.92 7.11 7.11 7.78 8.68 6.39 6.39 6.90 8.90 6.33 6.39 6.90 6.92 7.92 8.65 9.87 10.63 5.72 8.05 8.09 9.18 6.58 6.58 7.84 9.00 5.72 6.58 7.84 9.00 330 8 330
1GYB 1GY7 4.53 8.62 11.55 16.66 4.79 7.50 14.76 15.15 4.98 7.67 10.99 14.83 4.53 7.50 10.99 14.83 3.73 7.64 13.05 13.73 6.01 7.96 12.23 15.15 4.46 4.59 12.19 13.71 3.73 4.59 12.19 13.71 122 5 122
1H6W 6.10 18.63 19.07 25.35 8.22 8.22 19.27 20.32 9.46 10.20 12.11 25.23 6.10 8.22 12.11 20.32 151 10
1HC9 2ABX 6.87 10.59 12.91 14.26 6.21 6.52 7.17 7.94 6.67 11.81 13.69 14.50 6.21 6.52 7.17 7.94 6.14 7.58 10.07 10.19 6.50 7.22 7.96 8.76 8.02 9.53 10.21 11.18 6.14 7.22 7.96 8.76 74 13 74
1I8K 3.60 4.00 4.04 8.50 5.53 5.82 7.20 7.64 4.92 5.50 6.94 7.80 3.60 4.00 4.04 7.64 225 10
1IAK 3.40 4.19 4.19 5.13 5.56 8.19 10.16 18.04 3.98 3.98 5.20 5.85 3.40 3.98 4.19 5.13 367 13
1IHJ 2.58 3.71 4.42 6.99 2.70 2.72 5.29 6.50 2.17 4.84 5.67 7.03 2.17 2.72 4.42 6.50 94 5
1JBU 2BZ6 7.73 9.67 13.45 19.68 9.39 14.52 14.52 26.58 7.39 13.46 21.87 24.87 7.39 9.67 13.45 19.68 8.03 16.66 18.28 22.88 7.76 16.35 21.50 23.07 6.00 9.88 10.72 10.51 6.00 9.88 10.72 10.51 239 15 254
1JD5 1QBH 2.85 2.85 5.88 16.12 5.31 13.06 15.47 20.07 6.04 9.00 11.69 15.18 2.85 2.85 5.88 15.18 4.72 7.01 9.44 13.51 5.44 6.00 8.96 12.80 6.09 6.09 8.51 10.44 4.72 6.00 8.51 10.44 105 8 103
1JWG 1JWF 2.53 3.48 4.41 5.27 2.29 2.29 3.92 6.75 2.38 2.38 4.21 5.87 2.29 2.29 3.92 5.27 2.17 3.89 4.46 4.70 2.52 2.52 4.94 5.71 2.35 2.46 4.24 5.96 2.17 2.46 4.24 4.70 140 5 139
1KL3 2RTM 2.60 3.51 5.14 5.33 2.91 4.33 4.82 5.92 2.45 4.29 4.92 5.21 2.45 3.51 4.82 5.21 4.44 5.13 6.41 6.93 5.28 5.57 5.96 6.79 5.09 5.25 6.20 6.49 4.44 5.13 5.96 6.49 120 6 123
1KLU 1PYW 3.57 3.89 4.79 5.86 3.64 3.91 4.50 5.30 3.75 3.80 5.02 6.27 3.57 3.80 4.50 5.30 3.62 3.65 3.79 4.68 4.62 5.23 5.54 5.80 3.93 5.50 5.55 6.33 3.62 3.65 3.79 4.68 369 15 369
1LVM 1LVB 6.13 7.88 17.09 13.47 5.68 9.59 12.52 14.37 5.42 6.07 14.41 15.07 5.42 6.07 12.52 13.47 5.73 7.41 13.21 18.56 5.73 13.74 14.39 18.30 7.12 7.12 15.60 17.56 5.73 7.12 13.21 17.56 229 7 214
1MFG 2H3L 4.62 4.86 6.78 9.49 2.99 4.60 10.10 7.37 3.71 3.71 7.25 6.78 2.99 3.71 6.78 6.78 4.36 4.66 6.77 12.20 4.96 4.96 14.76 14.90 3.54 4.71 4.71 9.11 3.54 4.66 4.71 9.11 95 9 103
1MVU 4.26 4.26 5.47 9.85 3.74 4.33 4.89 5.29 3.29 4.84 6.58 7.77 3.29 4.26 4.89 5.29 333 13
1N12 8.43 8.43 9.40 12.11 8.31 8.31 8.72 10.46 9.46 9.89 12.78 14.93 8.31 8.31 8.72 10.46 136 11
1N7F 1N7E 4.18 7.13 7.81 9.15 4.22 7.07 12.76 12.42 4.72 6.20 10.91 13.10 4.18 6.20 7.81 9.15 4.79 4.79 8.03 11.97 4.08 8.01 11.44 11.26 3.79 6.19 10.49 16.36 3.79 4.79 8.03 11.26 86 8 95
1NLN 3.34 3.62 3.97 5.23 5.57 7.07 8.61 12.81 3.07 3.70 3.74 12.51 3.07 3.62 3.74 5.23 203 11
1NQ7 1N83 2.85 2.85 2.85 8.31 1.03 1.03 1.11 4.66 1.17 1.17 2.47 2.73 1.03 1.03 1.11 2.73 1.12 1.13 1.13 2.39 2.73 2.73 3.74 3.84 1.48 3.56 8.30 8.56 1.12 1.13 1.13 2.39 244 10 251
1NTV 3.14 3.14 5.92 10.00 2.89 2.89 3.71 5.28 3.60 4.30 5.39 14.30 2.89 2.89 3.71 5.28 152 10
1NVR 2QHN 5.24 6.20 9.11 8.68 2.83 2.83 6.39 7.50 1.68 1.68 4.06 4.15 1.68 1.68 4.06 4.15 4.90 6.27 7.28 9.16 3.74 3.87 7.10 5.22 4.62 5.12 8.55 9.79 3.74 3.87 7.10 5.22 264 5 268
1NX1 1ALV 3.03 3.20 3.70 4.20 2.82 2.98 3.26 4.68 2.92 2.94 3.33 4.95 2.82 2.94 3.26 4.20 1.99 2.55 3.60 3.32 2.83 3.24 3.73 4.87 1.68 2.12 3.20 2.47 1.68 2.12 3.20 2.47 173 11 173
1OAI 1GO5 3.81 4.86 5.27 6.84 3.04 3.56 5.54 6.68 3.23 4.75 6.18 6.53 3.04 3.56 5.27 6.53 3.38 3.92 4.92 5.22 2.89 3.40 3.65 4.66 4.17 4.67 11.15 12.66 2.89 3.40 3.65 4.66 59 9 71
1OU8 1OU9 4.17 4.17 5.93 9.04 4.86 7.38 9.21 10.79 2.98 3.97 5.65 5.56 2.98 3.97 5.65 5.56 3.58 4.21 4.97 6.78 3.64 3.64 4.93 11.23 3.25 4.56 4.81 5.18 3.25 3.64 4.81 5.18 106 8 121
1PZ5 1M7D 4.58 4.58 5.80 5.63 4.69 5.18 5.32 5.22 5.02 5.97 7.73 8.22 4.58 4.58 5.32 5.22 5.61 6.35 7.40 13.37 5.29 5.84 6.78 13.62 3.94 4.67 5.50 5.89 3.94 4.67 5.50 5.89 435 8 435
1QKZ 5.00 6.45 10.31 15.24 6.71 7.72 11.97 13.27 6.96 6.96 6.96 10.69 5.00 6.45 6.96 10.69 219 10
1RXZ 1RWZ 6.76 6.76 11.68 13.38 4.46 5.22 8.50 11.28 3.54 3.90 6.16 6.11 3.54 3.90 6.16 6.11 6.17 10.34 11.20 23.02 4.71 4.71 8.11 19.96 4.73 4.89 6.67 7.61 4.71 4.71 6.67 7.61 245 11 244
1SE0 3SIQ 6.16 7.78 11.06 17.95 4.05 4.05 9.08 7.55 5.34 7.02 9.00 9.06 4.05 4.05 9.00 7.55 5.08 5.08 9.61 10.19 7.67 7.67 8.73 15.02 8.65 8.65 8.65 14.31 5.08 5.08 8.65 10.19 97 7 103
1SFI 1UTN 7.80 7.80 10.63 13.04 7.18 7.18 7.36 7.77 6.74 8.53 8.78 11.51 6.74 7.18 7.36 7.77 7.74 8.46 8.73 12.33 6.95 7.66 8.69 10.88 7.27 7.91 9.31 10.01 6.95 7.66 8.69 10.01 223 14 223
1SSH 1OOT 3.00 4.79 5.35 7.05 4.19 4.67 5.44 5.41 3.74 4.32 5.33 5.68 3.00 4.32 5.33 5.41 3.43 4.62 5.97 6.97 4.27 4.97 6.10 6.90 3.97 4.62 5.73 7.12 3.43 4.62 5.73 6.90 60 11 58
1SVZ 2.98 2.98 3.82 6.82 2.17 2.17 3.77 5.13 2.80 4.43 5.05 5.19 2.17 2.17 3.77 5.13 232 6
1T4F 1Z1M 2.59 3.10 3.82 4.58 2.81 2.88 2.93 3.02 2.78 2.79 3.43 4.23 2.59 2.79 2.93 3.02 2.76 3.46 3.72 4.68 3.31 3.48 5.26 4.54 3.39 3.52 3.75 3.62 2.76 3.46 3.72 3.62 88 9 121
1T7R 2AM9 1.94 2.15 2.52 3.35 1.61 2.05 2.05 2.13 1.73 1.92 2.92 1.88 1.61 1.92 2.05 1.88 1.52 1.58 1.69 2.14 1.57 1.93 2.60 2.22 1.21 1.76 2.36 2.66 1.21 1.58 1.69 2.14 250 10 250
1TP5 1TQ3 4.28 7.19 9.28 8.47 1.68 1.73 2.64 3.57 1.15 1.45 2.46 3.76 1.15 1.45 2.46 3.57 1.40 1.40 3.57 6.44 3.58 5.63 7.34 7.39 2.62 2.62 4.70 9.68 1.40 1.40 3.57 6.44 115 6 110
1TW6 2I3I 3.31 3.93 10.22 8.47 3.27 5.75 10.99 17.83 4.33 7.61 11.44 7.22 3.27 3.93 10.22 7.22 3.85 6.18 7.06 15.82 4.03 4.03 6.82 17.23 3.36 8.39 9.27 9.40 3.36 4.03 6.82 9.40 95 6 95
1U00 8.89 8.89 10.59 11.43 9.67 10.85 11.07 11.86 8.95 9.28 9.28 11.21 8.89 8.89 9.28 11.21 227 9
1U8I 5.85 13.62 19.63 19.99 6.50 9.66 13.42 13.84 5.75 9.79 10.10 16.59 5.75 9.66 10.10 13.84 441 7
1U9L 10.81 10.81 11.61 12.46 8.77 8.77 8.96 9.25 10.06 10.06 10.76 10.64 8.77 8.77 8.96 9.25 138 7
1UJ0 3.44 3.53 4.29 5.19 3.49 3.49 4.57 4.83 4.10 4.71 4.90 5.37 3.44 3.49 4.29 4.83 58 9
1VZQ 1JWT 2.98 4.02 6.61 10.51 2.76 4.50 5.03 6.71 3.73 5.85 6.35 7.21 2.76 4.02 5.03 6.71 9.44 14.28 17.25 17.23 8.68 11.80 14.42 15.36 9.80 14.08 17.40 19.47 8.68 11.80 14.42 15.36 250 6 299
1W9E 1R6J 3.77 6.17 11.09 17.41 5.40 5.76 9.04 16.41 4.19 13.05 16.34 17.86 3.77 5.76 9.04 16.41 2.52 2.52 8.26 9.30 3.21 3.23 5.43 8.31 3.20 3.72 4.94 8.47 2.52 2.52 4.94 8.31 164 5 82
1X2R 1X2J 4.95 5.02 5.04 5.10 2.89 4.85 6.54 7.13 3.89 5.00 5.78 7.10 2.89 4.85 5.04 5.10 3.92 5.08 5.42 6.00 3.44 3.68 5.17 5.89 3.57 4.92 5.81 6.54 3.44 3.68 5.17 5.89 290 9 290
1XOC 19.49 19.49 20.94 21.66 17.64 17.97 18.06 20.33 18.15 18.15 18.15 19.29 17.64 17.97 18.06 19.29 504 9
1YMT 2.98 2.99 4.12 5.98 2.54 2.77 2.89 3.28 2.79 3.53 3.72 4.54 2.54 2.77 2.89 3.28 235 10
1YPH 4.23 5.19 5.19 7.27 4.03 4.03 4.66 4.63 3.27 12.40 13.23 13.44 3.27 4.03 4.66 4.63 228 10
1YUC 3TX7 3.29 5.35 6.96 7.92 2.89 3.68 5.25 6.13 4.83 8.22 12.26 13.00 2.89 3.68 5.25 6.13 4.01 5.77 11.11 12.75 4.14 5.07 5.28 8.25 3.22 3.69 8.73 12.59 3.22 3.69 5.28 8.25 240 14 218
1YWO 1Y0M 2.97 5.09 5.98 7.62 3.95 4.25 6.80 8.07 4.21 4.60 6.01 6.46 2.97 4.25 5.98 6.46 3.92 4.97 5.73 7.03 3.53 4.83 5.45 6.21 4.00 5.24 5.84 8.13 3.53 4.83 5.45 6.21 55 10 61
1Z9O 1Z9L 4.61 6.68 7.19 8.37 5.18 6.44 6.83 8.28 5.12 6.03 7.31 8.63 4.61 6.03 6.83 8.28 4.24 5.32 6.68 8.65 4.18 4.87 5.84 6.91 3.80 4.84 4.91 5.08 3.80 4.84 4.91 5.08 238 9 126
1ZUK 2.93 3.48 4.53 5.19 3.18 3.18 4.58 4.43 3.20 3.38 3.64 4.46 2.93 3.18 3.64 4.43 130 11
2A3I 2AA2 3.59 4.14 5.31 5.25 1.70 2.56 3.54 4.02 1.68 2.10 2.10 5.49 1.68 2.10 2.10 4.02 1.84 2.00 2.95 3.12 2.32 2.52 2.54 2.95 1.73 2.39 2.85 4.12 1.73 2.00 2.54 2.95 253 12 252
2AI4 5.94 8.48 8.51 9.49 9.60 11.50 14.81 15.92 7.93 11.00 13.87 14.01 5.94 8.48 8.51 9.49 111 8
2AK5 2G6F 3.59 3.60 4.79 6.69 4.29 4.29 6.56 6.57 3.57 3.57 5.23 5.38 3.57 3.57 4.79 5.38 3.44 3.44 6.45 6.64 3.25 4.50 5.08 4.94 3.26 5.11 6.14 7.71 3.25 3.44 5.08 4.94 64 8 59
2B1Z 2IOG 0.91 1.15 1.31 1.50 2.28 2.51 2.52 3.46 0.82 1.05 1.18 1.16 0.82 1.05 1.18 1.16 9.98 10.51 14.36 23.02 8.77 10.68 13.32 21.29 9.46 10.35 15.22 20.05 8.77 10.35 13.32 20.05 238 9 243
2B9H 2B9F 5.19 9.46 9.70 10.71 2.57 2.90 3.11 2.96 4.53 4.53 14.00 21.87 2.57 2.90 3.11 2.96 2.44 2.66 3.52 3.86 3.85 3.85 6.10 12.32 2.33 3.62 4.09 4.16 2.33 2.66 3.52 3.86 337 12 337
2BBA 4.08 4.79 6.87 7.10 3.53 3.65 5.17 5.26 3.91 4.58 5.41 5.57 3.53 3.65 5.17 5.26 185 14
2C3I 2J2I 6.09 7.29 8.93 11.16 5.12 6.69 8.61 11.37 3.16 6.05 9.94 11.43 3.16 6.05 8.61 11.16 3.06 4.03 10.45 11.40 3.75 6.46 8.73 11.68 3.92 6.30 9.38 11.10 3.06 4.03 8.73 11.10 266 8 273
2CCH 1H1R 6.04 7.77 10.11 12.51 4.38 5.26 11.49 11.47 3.36 7.15 11.11 26.01 3.36 5.26 10.11 11.47 4.37 4.92 7.09 6.55 4.42 5.04 10.24 10.18 3.86 6.12 7.99 8.03 3.86 4.92 7.09 6.55 256 12 258
2D0N 3.41 3.66 4.42 6.02 3.27 3.67 4.23 4.68 2.64 2.64 4.22 5.64 2.64 2.64 4.22 4.68 56 9
2D5W 18.64 19.17 19.48 21.23 17.99 18.59 20.08 20.39 18.52 18.52 19.65 20.13 17.99 18.52 19.48 20.13 602 5
2DS8 2DS7 4.97 4.97 10.05 9.46 3.25 3.25 8.87 9.77 2.15 2.15 5.45 9.42 2.15 2.15 5.45 9.42 5.64 5.64 11.31 11.24 5.44 7.26 10.81 11.85 3.63 7.09 10.38 12.17 3.63 5.64 10.38 11.24 41 6 40
2DZE 2.39 2.71 2.71 3.13 2.82 2.97 3.23 3.59 7.08 7.45 7.80 8.58 2.39 2.71 2.71 3.13 320 6
2FGR 2FGQ 6.29 13.42 14.19 15.87 9.80 13.72 14.80 16.07 4.96 13.75 13.75 16.49 4.96 13.42 13.75 15.87 7.95 14.74 15.97 17.58 10.19 13.38 16.67 17.32 7.73 13.64 14.87 14.82 7.73 13.38 14.87 14.82 332 8 330
2FMF 1JBE 2.87 2.87 7.07 7.50 4.46 4.64 6.09 7.18 4.77 5.14 5.92 6.43 2.87 2.87 5.92 6.43 4.84 5.44 5.75 6.08 4.52 5.76 5.92 6.44 4.37 4.58 7.97 10.79 4.37 4.58 5.75 6.08 128 13 126
2FNT 3HAU 0.76 0.80 0.80 1.12 4.94 4.94 4.98 5.68 8.72 8.72 8.72 10.73 0.76 0.80 0.80 1.12 8.66 10.03 10.04 11.73 6.24 6.24 6.80 7.00 8.11 8.34 8.36 9.08 6.24 6.24 6.80 7.00 198 7 199
2FOJ 2F1W 3.29 3.73 3.94 5.97 2.65 2.92 4.34 4.40 5.38 5.38 8.06 13.62 2.65 2.92 3.94 4.40 2.82 7.32 7.68 7.82 3.36 4.93 5.65 6.91 3.32 3.35 3.35 7.82 2.82 3.35 3.35 6.91 137 7 144
2FVJ 2HWQ 1.62 1.82 1.82 2.43 1.46 1.46 1.46 3.49 1.73 2.86 3.31 3.66 1.46 1.46 1.46 2.43 2.25 2.82 3.31 2.78 1.16 1.60 2.29 2.68 1.17 1.17 1.36 1.49 1.16 1.17 1.36 1.49 258 10 261
2H9M 2H14 1.79 1.80 1.80 4.42 3.10 3.10 3.43 4.96 1.36 3.00 3.22 4.86 1.36 1.80 1.80 4.42 2.55 2.94 3.40 4.26 2.57 3.09 3.09 4.70 2.28 2.28 3.73 4.42 2.28 2.28 3.09 4.26 304 5 303
2HO2 2E45 4.32 6.62 8.82 15.21 3.94 4.89 6.48 7.04 3.80 5.63 6.33 5.59 3.80 4.89 6.33 5.59 4.43 5.35 7.11 17.03 3.38 5.57 7.04 14.19 4.07 7.35 7.97 10.34 3.38 5.35 7.04 10.34 33 10 52
2HPL 2HPJ 1.28 2.66 3.45 3.94 1.99 2.34 4.06 5.22 1.76 2.08 4.00 5.16 1.28 2.08 3.45 3.94 1.64 3.33 3.83 6.03 2.10 2.17 3.37 4.58 2.35 3.18 3.77 4.91 1.64 2.17 3.37 4.58 100 5 99
2IPU 1YEJ 5.04 5.50 6.47 8.75 7.40 7.57 9.74 17.13 5.42 7.49 11.56 10.82 5.04 5.50 6.47 8.75 4.67 5.20 10.97 19.17 5.31 6.37 8.26 12.12 4.05 5.94 8.05 7.67 4.05 5.20 8.05 7.67 442 7 441
2IV9 5.84 7.49 8.44 8.45 3.91 4.10 7.82 8.30 3.06 4.90 6.59 6.73 3.06 4.10 6.59 6.73 469 9
2J6F 2J6K 2.96 5.25 11.17 11.37 3.33 3.49 3.95 5.29 2.98 3.73 4.42 5.37 2.96 3.49 3.95 5.29 3.27 3.80 4.07 7.30 2.98 3.39 3.39 5.62 2.77 3.06 3.34 4.03 2.77 3.06 3.34 4.03 57 8 57
2JAM 4.98 7.86 12.70 15.99 4.34 7.51 11.81 17.20 6.16 8.41 12.80 13.62 4.34 7.51 11.81 13.62 279 6
2O02 3RDH 3.99 5.54 6.41 6.68 3.97 4.08 4.86 4.92 3.54 3.71 4.00 5.19 3.54 3.71 4.00 4.92 3.79 4.13 6.16 6.95 3.58 3.93 4.24 6.28 3.88 3.91 4.88 4.96 3.58 3.91 4.24 4.96 224 14 233
2O4J 1IE9 1.49 2.26 2.41 2.81 1.54 2.02 2.69 2.95 6.07 7.81 11.78 12.76 1.49 2.02 2.41 2.81 6.93 11.86 13.99 23.44 4.85 7.75 10.22 12.85 6.88 10.98 12.36 15.34 4.85 7.75 10.22 12.85 240 12 255
2O9V 2O9S 3.64 3.85 5.40 6.60 3.76 4.35 5.36 9.44 3.38 3.73 4.60 5.39 3.38 3.73 4.60 5.39 3.24 3.86 5.01 6.96 3.23 4.87 5.68 6.36 3.92 4.36 5.48 6.85 3.23 3.86 5.01 6.36 67 10 67
2OTU 4.33 4.33 16.41 15.01 3.15 4.24 6.09 8.79 4.57 7.24 16.38 21.54 3.15 4.24 6.09 8.79 233 11
2P0W 5.88 7.98 7.98 14.35 6.05 14.01 14.57 15.25 6.26 6.26 6.38 15.07 5.88 6.26 6.38 14.35 319 15
2P1K 3.52 4.76 5.27 5.38 6.33 9.82 10.00 10.33 2.47 2.47 3.06 4.08 2.47 2.47 3.06 4.08 87 11
2P1T 3NSQ 0.97 1.34 1.35 1.37 1.38 1.61 2.15 2.79 0.90 0.90 1.30 1.44 0.90 0.90 1.30 1.37 3.19 4.38 6.44 10.29 2.82 3.91 4.37 8.73 2.40 2.64 3.76 5.76 2.40 2.64 3.76 5.76 211 10 193
2P54 1I7G 3.35 3.35 3.54 3.96 3.07 3.07 3.61 3.85 1.66 2.25 2.61 2.02 1.66 2.25 2.61 2.02 1.68 2.01 2.87 7.90 2.26 2.47 2.78 3.38 1.75 1.83 1.83 1.87 1.68 1.83 1.83 1.87 267 12 259
2PUY 2YQL 6.13 7.84 18.61 21.21 6.30 6.30 10.36 10.35 3.63 3.63 8.70 12.44 3.63 3.63 8.70 10.35 4.57 4.99 6.49 7.59 3.29 3.29 7.69 9.57 6.50 7.18 8.39 13.12 3.29 3.29 6.49 7.59 60 10 58
2PV2 2.27 2.27 3.60 3.77 3.26 3.81 4.73 5.82 1.72 1.72 1.72 4.43 1.72 1.72 1.72 3.77 206 12
2QOS 1LF7 3.11 4.16 6.57 6.88 3.53 4.83 5.87 6.79 3.17 3.94 4.65 5.76 3.11 3.94 4.65 5.76 5.68 7.47 7.60 7.74 4.10 4.97 4.98 4.83 4.89 5.53 6.87 7.59 4.10 4.97 4.98 4.83 173 11 164
2R7G 3POM 1.47 1.62 1.62 3.33 2.34 2.85 3.53 4.97 2.94 3.70 4.03 5.09 1.47 1.62 1.62 3.33 3.59 3.59 3.59 6.69 3.99 4.61 5.26 8.79 2.17 2.17 3.89 6.42 2.17 2.17 3.59 6.42 337 10 342
2V3S 2.42 2.42 3.48 8.89 1.83 1.83 5.01 7.24 1.05 1.09 1.74 2.00 1.05 1.09 1.74 2.00 96 6
2VJ0 1B9K 2.09 2.96 4.12 3.91 3.83 8.00 21.40 21.43 3.57 5.07 6.50 7.75 2.09 2.96 4.12 3.91 3.38 6.89 9.74 9.95 4.07 10.06 14.05 22.20 4.74 6.18 10.07 10.59 3.38 6.18 9.74 9.95 246 8 237
2ZJD 1V49 2.35 2.69 2.79 4.60 1.77 1.83 1.91 3.78 1.57 1.58 2.27 3.70 1.57 1.58 1.91 3.70 2.69 2.69 2.91 4.02 2.19 2.56 2.73 3.45 2.89 2.89 4.23 5.50 2.19 2.56 2.73 3.45 121 10 120
3BFQ 10.20 11.53 14.22 13.48 1.24 1.41 1.83 2.58 11.81 18.52 21.98 23.03 1.24 1.41 1.83 2.58 132 15
3BU3 3EKK 6.87 7.06 7.71 8.86 5.77 5.77 10.23 11.07 6.12 10.01 10.01 10.42 5.77 5.77 7.71 8.86 8.03 9.61 10.36 11.60 6.91 7.01 7.11 8.56 4.41 6.57 10.22 9.96 4.41 6.57 7.11 8.56 297 14 285
3BWA 2.42 2.75 3.17 3.94 2.39 2.51 2.98 3.20 1.83 2.70 3.19 3.65 1.83 2.51 2.98 3.20 276 8
3CVP 4.52 4.67 8.47 10.14 3.07 4.97 5.68 7.59 3.08 4.25 5.49 8.02 3.07 4.25 5.49 7.59 279 6
3D1E 3D1G 4.39 6.59 8.18 18.82 3.44 3.44 9.96 8.93 2.57 2.57 9.88 12.21 2.57 2.57 8.18 8.93 2.73 2.73 7.04 9.00 7.61 14.02 14.54 15.30 3.79 6.23 11.18 6.88 2.73 2.73 7.04 6.88 366 6 366
3D9T 1QBH 3.56 4.34 7.25 10.06 3.12 4.28 7.25 9.16 3.02 3.91 11.05 15.91 3.02 3.91 7.25 9.16 5.11 5.99 9.29 10.33 5.21 6.29 14.34 14.67 5.03 5.03 7.98 12.62 5.03 5.03 7.98 10.33 95 6 103
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Laboratory of Computational Biology, 2020