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. Author manuscript; available in PMC: 2011 Jun 2.
Published in final edited form as: J Am Chem Soc. 2010 Jun 2;132(21):7549–7555. doi: 10.1021/ja102714u

Table 2.

Average RMSD values b among six thermally averaged structuresc along the reaction pathway for WT and mutant forms of KSI.

Region WT D99L Y14F Y14F/D99L
Entire enzyme 0.54 0.65 0.68 0.55
Active sitea 0.26 0.33 0.30 0.27
Tyr88 to Lys92 1.12 1.74 1.62 1.08
a

The active site region consisted of all residues containing an atom within 5Å of the substrate C4 atom or any atom of Tyr14 or Asp99.

b

All RMSD values were calculated for backbone atoms using the VMD program and are given in Å.

c

The six thermally averaged structures are the reactant, transition state, and product for both proton transfer steps.