Table 2. Analysis of the rMD-Generated Structuresa of the 1,N2-εdG Adduct Opposite 1-BD in the 5′-TXG-3′ Sequence.
| NMR restraints | |
| total no. of distance restraints | 307 |
| no. of inter-residue distance restraints | 140 |
| no. of intraresidue distance restraints | 167 |
| empirical restraints | |
| no. of hydrogen bonding restraints | 45 |
| no. of sugar pucker restraints | 80 |
| no. of backbone torsion angle restraints | 135 |
| initial structures | atomic rmsd (Å) |
|---|---|
| IniA vs IniB | 5.84 |
| rms shifts | |
| IniA vs ⟨rMDA⟩b | 3.44 |
| IniB vs ⟨rMDB⟩b | 4.46 |
| rms distributions | |
| ⟨rMDA⟩ vs ⟨rMDA⟩ | 0.33 |
| ⟨rMDB⟩ vs ⟨rMDB⟩ | 0.54 |
| ⟨rMDA⟩ vs ⟨rMDB⟩ | 1.31 |
| ⟨rMDA⟩ vs rMDc | 0.17 |
| ⟨rMDB⟩ vs rMDc | 0.27 |
a
Root-mean-square deviations, excluding the end base pairs and including only heavy atoms from the rest of the residues, between various initial structures and averaged structures emergent from rMD.
b
⟨rMDA⟩ and ⟨rMDB⟩ represent the set of five structures that emerge from rMD calculations starting with IniA and IniB, respectively.
c
rMD represents the average minimized structure from all 10 rMD calculations.