. Author manuscript; available in PMC: 2011 Sep 18.

Published in final edited form as: J Phys Chem A. 2009 Mar 12;113(10):1892–1897. doi: 10.1021/jp804874p

Table 1.

TS parameters

DISTANCE	Concerted	StepA	StepB
cofactor(NC4):hydride	1.54	1.16	1.47
hydride:substrate carbon	1.61	1.52	1.27
histidine (NE2):proton	1.43	1.78	2.10
proton:substrate oxygen	1.49	1.26	1.07
Val31:active site	9.23	9.29	9.44
Arg106:active site	4.51	4.26	4.20
dihedral-His195 (degrees)	−107.26	−107.05	−105.69