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Figure 7
(a, b) Energy-optimized starting situation of isoleucine modelled in a polyalanine helix (a) (χ1, χ2 = 293, 162°) and an antiparallel polyalanine strand (b) (χ1, χ2 = 306, 170°). (c) and (d) show in colour for 3602 conformations which atom experiences the largest force using the YASARA NOVA force field for α-helix and β-strand, respectively. Grey lines separate coloured areas. Black lines connect conformations with equal energy. (e) and (f) show for each conformation which pair of atoms shows the largest interatomic penetration for α-helix and β-strand, respectively [1–3 interactions such as Cα—Cγ or N—Cβ are not included in (e) and (f) because they are invariable; side-chain protons are not used for clarity]. Note that different colouring schemes are used in (c), (d), (e) and (f). (g) and (h) show the frequency distribution of isoleucines in the nine sections in structures solved at better than 2.0 Å resolution for α-helix and β-strand, respectively. (g) and (h) are otherwise similar to Fig. 1[link].

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