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Table 3 Percentage of frames during which a given residue of the acK18 binding site is in contact with acK18 (contact distance <4 Å) along the MD and TAMD trajectories

From: re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling

Pocket residue MDYpt13 MDYpt7 MDYpt3 TAMDYpt13 TAMDYpt7 TAMDYpt3
  (%) (%) (%) (%) (%) (%)
F31 89.2 98.4 88.1 1.0 0.5 5.6
W35 45.1 6.6 4.9 0.0 0.0 0.1
H59 55.7 99.9 99.9 5.0 1.3 9.7
S61 33.1 95.4 97.3 2.6 0.8 7.2
F62 98.2 100.0 99.9 0.8 0.3 5.5
S79 65.2 57.4 57.0 0.0 0.1 0.3
G80 99.6 96.6 99.0 0.1 0.0 1.9
Y81 100.0 100.0 100.0 5.2 0.6 9.5
A82 100.0 100.0 100.0 7.0 0.7 9.8
G83 100.0 100.0 100.0 6.9 0.7 9.3
F84 100.0 100.0 100.0 0.8 0.8 9.0
I85 52.2 5.3 11.0 8.1 2.1 6.4
L109 37.4 14.3 6.8 6.3 0.3 0.1