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Figure 10
Boxplots representing comparative differences between the B factors of linked CYS[SG] and PJE[C20] atoms. All B factors were calculated from PDB-REDO models. Boxplots show distributions of a symmetrized version of the Kullback–Leibler (sKL) divergence between the B factors of the two linked atoms (MacKay, 2003BB25): if the B factors of the SG and C20 atoms are equal then the sKL divergence is zero; higher values indicate greater discrepancies. The three boxplots correspond to linkages that were unmodelled (orange), those that were modelled and annotated using a simple link record but without using a full linkage description dictionary (grey; the outlier corresponds to PDB entry 7bqy; Jin et al., 2020BB21) and those refined using the new AceDRG link dictionary [blue; the outliers correspond to PDB entries 7bqy (Jin et al., 2020BB21) and 3d23 (Zhao et al., 2008BB61)]. This figure was created using R (R Core Team, 2020BB36).

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