Table 1.

Dynamical features of the TEM β-lactamase: root mean-square fluctuations and order parameters S² show less flexible residues in secondary structure elements and flexible residues in loops and turns

	MMDwat	MMDnowat	Extendedwat	Extendednowat	SPC/Ewat	SPC/Enowat
RMSFs in Å
All residues	0.51 ± 0.14	0.53 ± 0.14	0.76 ± 0.33	0.71 ± 0.35	0.50 ± 0.16	0.48 ± 0.14
α-Helices	0.47 ± 0.10	0.48 ± 0.10	0.65 ± 0.18	0.63 ± 0.23	0.44 ± 0.10	0.44 ± 0.09
β-Sheets	0.39 ± 0.06	0.41 ± 0.06	0.54 ± 0.12	0.48 ± 0.09	0.39 ± 0.06	0.39 ± 0.05
Loops	0.59 ± 0.15	0.61 ± 0.14	0.95 ± 0.38	0.86 ± 0.43	0.58 ± 0.18	0.55 ± 0.15
Ω-Loop rigid part	0.43 ± 0.05	0.45 ± 0.05	0.63 ± 0.30	0.56 ± 0.49	0.39 ± 0.12	0.40 ± 0.12
Ω-Loop flexible part	0.69 ± 0.15	0.74 ± 0.16	0.99 ± 0.02	1.28 ± 0.04	0.59 ± 0.02	0.58 ± 0.03
Order parameter S2
α-Helices	0.90 ± 0.02	0.90 ± 0.02	0.90 ± 0.02	0.90 ± 0.02	0.91 ± 0.02	0.90 ± 0.02
β-Sheets	0.90 ± 0.02	0.90 ± 0.02	0.90 ± 0.02	0.90 ± 0.02	0.91 ± 0.02	0.90 ± 0.04
Loops	0.86 ± 0.05	0.86 ± 0.04	0.85 ± 0.05	0.85 ± 0.05	0.88 ± 0.03	0.88 ± 0.04
Ω-Loop rigid part	0.90 ± 0.02	0.90 ± 0.01	0.90 ± 0.02	0.90 ± 0.02	0.90 ± 0.02	0.90 ± 0.02
Ω-Loop flexible part	n.d.	0.83	0.72 ± 0.05	n.d.	0.85 ± 0.02	0.84 ± 0.02

MMD_wat and MMD_nowat values represent the averages over 10 simulations.