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. Author manuscript; available in PMC: 2013 Jun 7.

Published in final edited form as: J Phys Chem B. 2012 May 23;116(22):6387–6396. doi: 10.1021/jp303303v

Sample traces of torsional motions for R_p-R5a-dT₈ (A, t1; B, t2; C, t3; simulation #1) and R_p-R5-dT₈ (D, t1; E, t2; F, t3; simulation #13). The t1 traces (A, D) are shown over a range of 0-720° with occupancy of g+ (60° or 420°), t (180° or 540°), and g- (300° or 660°). In F, the trace between 7.5 and 8.5 ns reflects t3 motion from +260° through a 360° turn to -100° (an equivalent conformation with a numerical value off the scale of the y-axis) and then a reverse 360° turn back to +260°, with only brief occupancy of the +100° conformer during each full turn.

Sample traces of torsional motions for R_p-R5a-dT₈ (A, t1; B, t2; C, t3; simulation #1) and R_p-R5-dT₈ (D, t1; E, t2; F, t3; simulation #13). The t1 traces (A, D) are shown over a range of 0-720° with occupancy of g+ (60° or 420°), t (180° or 540°), and g- (300° or 660°). In F, the trace between 7.5 and 8.5 ns reflects t3 motion from +260° through a 360° turn to -100° (an equivalent conformation with a numerical value off the scale of the y-axis) and then a reverse 360° turn back to +260°, with only brief occupancy of the +100° conformer during each full turn.