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5 6.5 8 10 15 5 6.5 8 10 15
Contact (%) Contact (%)
R S
( )ph(F)Et ( )ph(F)Et
100 100
50 50
0 0
Portion 1 Portion 2 Portion 3 Portion 4 Portion 1 Portion 2 Portion 3 Portion 4
5 6.5 8 10 15 5 6.5 8 10 15
Backbone Sidechain
Fig. 10. Histograms representing lipase atoms constraining the ligand motion in different portions of the path. Contact is considered between
80 and 100% of the van der Waals equilibrium distance. The ordinates represent the percentage of times (over 50 runs) that a contact is
observed. The names of the atoms and the corresponding residues have been omitted for reasons of clarity.
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