<p>A dot for each conformation in each of the four simulations is represented differentiating the simulations with different colors (the same color code as in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0192826#pone.0192826.g003" target="_blank">Fig 3</a>). The angle between the axis of each recognition helix and its respective helix of the holo crystallographic structure is represented for both DBDs in the dimer (chain A in the abscissas and chain B in the ordinates). Simulation 1 is colored in dark green, simulation 2 is colored in light green, simulation 3 in dark blue and simulation 4 in light blue. The origin corresponds to the holo crystallographic conformation.</p
<p>A) In Conformation B, the N-terminal arm is mostly ordered with Lys 2 hydrogen bonding with the b...
<p>(A) The conformation colored in green is the IL-1R1 from the crystal structure (PDB entry: 4GAF)....
<p>Representation of the time-averaged H2B histone configurations: in the reference O model (yellow ...
<p>A dot for each conformation in each of the four simulations is represented differentiating the si...
<p>(a) The average conformation of the first half of the simulation 1 is colored in pink, and (b) th...
<p>Conformations from the restrained simulation are colored in brown, conformations from simulation ...
<p>Simulation 1 is colored in dark green; simulation 2 is colored in light green; simulation 3 in da...
<p>A) Probability distribution of backbone RMSD of conformations from the apo (black curve) and holo...
<p>Left panels show the starting open conformer (blue) that is aligned on the holo structure (grey) ...
<p><b>a)</b> KGS conformational distributions starting from three ligand-free holo crystal structure...
<p>a) Helical lengths based on the entire MD simulation for apo structure are reported in red, and h...
<p>Minimal distance distribution between side chain of D151 and Q/K136. Lines in black, red and gree...
<p>Conformation of the F124 pair is closely related to the conformation of the whole HAMP domain. Th...
<p><i>d/ξ</i> values from MD (gray) are overlaid with those from x-ray structures (symbols) for simu...
<p>The 3D-structure of dimer S-MB the open conformation was determined from the 10-nsec MD simulatio...
<p>A) In Conformation B, the N-terminal arm is mostly ordered with Lys 2 hydrogen bonding with the b...
<p>(A) The conformation colored in green is the IL-1R1 from the crystal structure (PDB entry: 4GAF)....
<p>Representation of the time-averaged H2B histone configurations: in the reference O model (yellow ...
<p>A dot for each conformation in each of the four simulations is represented differentiating the si...
<p>(a) The average conformation of the first half of the simulation 1 is colored in pink, and (b) th...
<p>Conformations from the restrained simulation are colored in brown, conformations from simulation ...
<p>Simulation 1 is colored in dark green; simulation 2 is colored in light green; simulation 3 in da...
<p>A) Probability distribution of backbone RMSD of conformations from the apo (black curve) and holo...
<p>Left panels show the starting open conformer (blue) that is aligned on the holo structure (grey) ...
<p><b>a)</b> KGS conformational distributions starting from three ligand-free holo crystal structure...
<p>a) Helical lengths based on the entire MD simulation for apo structure are reported in red, and h...
<p>Minimal distance distribution between side chain of D151 and Q/K136. Lines in black, red and gree...
<p>Conformation of the F124 pair is closely related to the conformation of the whole HAMP domain. Th...
<p><i>d/ξ</i> values from MD (gray) are overlaid with those from x-ray structures (symbols) for simu...
<p>The 3D-structure of dimer S-MB the open conformation was determined from the 10-nsec MD simulatio...
<p>A) In Conformation B, the N-terminal arm is mostly ordered with Lys 2 hydrogen bonding with the b...
<p>(A) The conformation colored in green is the IL-1R1 from the crystal structure (PDB entry: 4GAF)....
<p>Representation of the time-averaged H2B histone configurations: in the reference O model (yellow ...