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These included 17 residues (key pocket) identified in the RMSD paired calculations and 4 residues chosen for their crucial role in the subsite behavior based on literature (Trp-236, Glu-334, Ala-204, and Gly-122) (Wlodek et al., 1997) and these values were utilized to extract various conformations of the active site of the AChE (Supplementary Figure S12)
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