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Figure 5
Difference deformation density plots of AGA: HAR-ELMO minus HAR (blue = positive, red = negative). (a) Isosurfaces, wireframe at 0.04 e Å−3 and solid at 0.05 e Å−3; (b) plane of an amide group, isocontour level: 0.05 e Å−3; (c) plane of the carboxylate group, isocontour level: 0.05 e Å−3. The grid files containing the individual deformation density distributions are based on the final geometries after refinement and thus they slightly deviate from each other. Therefore, the difference deformation densities shown here are not exactly identical to the corresponding difference electron densities, but they are qualitatively very similar. The molecular structures shown are those of the HAR-ELMO treatment. Graphics produced with the programs VMD for the 3D plot (Humphrey et al., 1996BB32) and VESTA for the 2D plots (Momma & Izumi, 2011BB55).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 3| June 2021| Pages 718-729
https://doi.org/10.1107/S1600576721001126
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