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Table 1 The average accuracies of our MODPEP method in reproducing protein-bound conformations for the peptides with different lengths when various ensemble sizes were considered

From: Efficient conformational ensemble generation of protein-bound peptides

Peptide cRMSD (Å)
Length Number 50 100 150 200 250 300 500 1000
3 11 0.05 0.04 0.04 0.04 0.04 0.04 0.03 0.03
4 43 0.27 0.23 0.22 0.21 0.20 0.19 0.16 0.14
5 32 0.59 0.50 0.47 0.45 0.43 0.40 0.36 0.33
6 47 0.96 0.78 0.71 0.65 0.64 0.61 0.55 0.52
7 49 1.23 1.08 0.98 0.96 0.93 0.88 0.79 0.72
8 60 1.70 1.52 1.35 1.29 1.27 1.23 1.16 1.02
9 138 1.89 1.71 1.63 1.56 1.52 1.48 1.38 1.26
10 60 1.97 1.81 1.73 1.67 1.61 1.56 1.52 1.39
11 62 2.33 2.20 2.08 2.04 2.00 1.98 1.88 1.70
12 40 2.43 2.25 2.15 2.09 2.06 2.03 1.85 1.71
13 50 2.66 2.43 2.40 2.29 2.25 2.22 2.11 1.95
14 45 3.05 2.89 2.75 2.64 2.60 2.56 2.44 2.28
15 33 2.84 2.68 2.60 2.58 2.56 2.56 2.47 2.35
16 29 2.95 2.75 2.71 2.66 2.61 2.55 2.48 2.38
17 12 2.95 2.72 2.66 2.56 2.53 2.50 2.37 2.31
18 25 3.13 3.03 2.98 2.93 2.91 2.85 2.74 2.55
19 21 2.66 2.61 2.46 2.38 2.30 2.29 2.17 2.03
20 16 3.52 3.28 3.25 3.14 3.07 3.04 2.92 2.85
21 21 3.47 3.24 3.11 3.05 2.99 2.98 2.88 2.74
22 21 2.70 2.54 2.44 2.43 2.42 2.39 2.35 2.23
23 10 3.32 3.27 3.07 3.01 3.00 3.00 2.78 2.74
24 17 3.37 3.24 3.13 3.11 3.08 3.03 2.92 2.74
25 15 2.93 2.78 2.72 2.71 2.62 2.51 2.40 2.32
26 10 3.06 2.97 2.89 2.77 2.73 2.72 2.67 2.62
27 10 4.35 4.14 4.12 3.95 3.89 3.89 3.69 3.51
28 14 3.32 3.16 3.10 3.05 2.96 2.93 2.87 2.68
29 14 4.63 4.45 4.31 4.24 4.24 4.08 3.98 3.76
30 5 2.90 2.87 2.82 2.72 2.72 2.71 2.64 2.64
All 910 2.20 2.04 1.95 1.90 1.86 1.83 1.73 1.62