TABLE 3.
Disparity in groups between trajectories. All results refer to k = 7 clusters for Bernhard clustering. Agglomerative clustering was performed for 7 and 24 groups, respectively. For each comparison between trajectories, discrepancies in agglomerative clustering are given as numbers of residues within different groups together with corresponding percentages of all residues (240). Note that, for a comparison between three trajectories (right part of table), disparities evaluated according to Eq. 7 depend on the choice of the reference trajectory, listed in position 1—as a coincidence, these results are all equal (44 and 68). Comparing 3 trajectories, means to include differences between 3 pairs of trajectories: For example, an atom counts as disparity if it resides in different clusters for (t 1, t 2) even if it resides in corresponding clusters in (t 1, t 3) and (t 2, t 3). As a consequence, disparities between triples of trajectories appear larger than those between pairs.
| Groups | Trajectory comparison | |||||
|---|---|---|---|---|---|---|
| (t 1, t 2) | (t 1, t 3) | (t 2, t 3) | (t 1, t 2, t 3) | (t 2, t 1, t 3) | (t 3, t 1, t 2) | |
| 7 | 40 (16.7%) | 28 (11.7%) | 22 (9.2%) | 44 (18.3%) | 44 (18.3%) | 44 (18.3%) |
| 24 | 52 (21.7%) | 44 (18.3%) | 41 (17.1%) | 68 (28.3%) | 68 (28.3%) | 68 (28.3%) |