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We created two separate PDB structures by isolating the protein and also the DNA hairpin with the RCSB PDB entry 2N8A, which ended up then reassembled by docking with HADDOCK. The Lively residues to bootstrap the docking were: the residues Phe-forty four and Leu-151 on the protein (belonging to Zn1 and Zn2 respectively), along with the nucleotides G1 (\(5^ \key \) conclusion on the hairpin), G45 (\(three^ \key \) end), in addition the T23 (unpaired foundation facing the SSB hole) on the DNA. This resulted in docked clusters acquiring many of the interactions that were currently proven while in the experimental NMR construction. Then, we picked the best docking pose based on the RMSD value as Preliminary configuration, and executed a two hundred-ns MD simulation at T = 310 K (Fig.

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