Table 1.

Analysis of the rMD-Generated Structures^a of the 1,N²-εdG Adduct in the 5′-TXG-3′ Sequence at pH 8.6.

NMR Restraints
total number of distance restraints	385
Interresidue distance restraints	140
Intraresidue distance restraints	245
empirical restraints
hydrogen bonding restraints	45
sugar pucker restraints	100
backbone torsion angle restraints	148
Initial structures	Atomic rmsd (Å)
IniA vs IniB	5.77
Rms shifts
IniA vs <rMDA>b	4.18
IniB vs <rMDB>b	3.12
Rms distributions
<rMDA> vs <rMDA>	0.52
<rMDB> vs <rMDB>	0.76
<rMDA> vs <rMDB>	1.34
<rMDA> vs rMDc	0.26
<rMDB> vs rMDc	0.38

^aRoot Mean Square Deviations (rmsd), Excluding the End Base Pairs, Between Various Initial Structures and Averaged Structures Emergent from rMD.

^b<rMDA> and <rMDB> represents the set of 5 structures that emergent from rMD calculations starting with IniA and IniB, respectively.

^crMD represents the average minimized structure from all 10 rMD calculations