Exact(16)
Plots of backbone root mean square deviation (RMSD) against radius of gyration (Rg) serve as phase space trajectories.
The high-solution NMR structure, with a backbone root mean-square deviation of 1.72 Å (2JST), and the NMR binding measurements revealed that the primary halothane binding site is located between two side-chains of W15 from each monomer, different from the initially designed anesthetic binding sites.
In order to confirm the conservation of the overall geometry and the binding pocket, the backbone root mean square deviation (RMSD) for Cα atoms was derived from the structure superposition of all 10 medaka homology models to the six human templates.
The backbone root mean square deviations (RMSD) value was selected as the main parameter since the conformational change was of particular interest in this system.
The backbone Root Mean Square Fluctuation (RMSF) of the linker are compared with those of the two domains along the MD trajectories.
To understand pH-induced conformational changes on the M-ficolin FBG domain, the backbone root mean square fluctuations (RMSF) of each residue in the system was calculated (Figure 2c).
Similar(44)
The backbone root-mean-square deviation (RMSD) of D3R model relative to crystal structure is 1.3 Å, which proves the reliability of homology modeling.
Our minimum energy configuration obtained from simulated tempering algorithm is a β-hairpin motif with 1.30 Å backbone root-mean-square deviation from the reference PDB structure (1le0.pdb).
The backbone root-mean-square deviation of the ensemble of the calculated global structures relative to the X-ray crystal structure is 3.0 ± 0.3 Å using the experimental data and is only 2.5 ± 0.2 Å for the three duplexes that were orientation restrained during the calculation.
The backbone root-mean-square deviation (rmsd) from the average structure [as calculated with Wheatsheaf (25)] is 1.3 Å.
The final ensemble of 10 conformers of 100 calculated structures was selected by lowest energy with a backbone root-mean-square deviation (rmsd) of 0.54 Å.
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