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Fig. 8 | Algorithms for Molecular Biology

Fig. 8

From: Quantifying steric hindrance and topological obstruction to protein structure superposition

Fig. 8

a: the average number of essential self-intersections found in the global RMSD alignment for pairs of CATH2.4 domains sharing homology class (H-pairs), sharing topology class but not homology class (T/H-pairs), or from distinct topology classes (non T-pairs). b: the fraction of pairs with essential morph self-intersections based on the global RMSD alignments. The plus signs show the fraction of the pairs with an essential self-intersection for the smooth curves that also have one for the alpha carbon curves. The circles show for the smooth curves the fraction of pairs with an essential self-intersection for the TM-alignment that also have one for the global RMSD alignment. c: the average number of essential self-intersections for smooth curves shown as function of the length of the largest aligned window and for \({\text {MaxLength}}\)-values given in the legend. The graphs are smoothened by averaging over alignment windows of length between i – 2 and i + 2. Global RMSD alignments are dashed and TM-alignments in solid lines. d , e: as (a, b) but for the TM-alignment. In (e) the circles show the fraction of pairs with an essential self-intersection for the global RMSD alignment that also have one for the TM-alignment restricted to the 5% cases where \(AWF\ge 0.9725\). f: the average number of essential self-intersections for the RMSD alignment divided by the same number for the TM-alignment and shown as function of the largest aligned window length. \({\text {MaxLength}}\) is color-coded as in (c). Dashed curves are for all alignments and solid curves for the 5% cases where \(AWF\ge 0.9725\)

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