Table 2. Mean Values of Backbone RMSF of the Portal Region in MD Simulations with Standard Deviationa.
| |
backbone
RMSF (Å) |
|||||
|---|---|---|---|---|---|---|
| apo-FABP4 | FABP4–ACD | FABP4–ANS | FABP4–TGZ | FABP4–AOB | ||
| trajectory 1 | Helix αII | 3.1 ± 0.6 | 1.8 ± 0.2 | 1.7 ± 0.2 | 2.3 ± 0.2 | 1.5 ± 0.2 |
| βC−βD loop | 3.0 ± 0.5 | 2.4 ± 0.3 | 1.5 ± 0.2 | 2.8 ± 0.5 | 2.6 ± 0.6 | |
| βE−βF loop | 3.7 ± 0.6 | 1.7 ± 0.2 | 2.3 ± 0.3 | 2.9 ± 0.3 | 1.9 ± 0.2 | |
| trajectory 2 | Helix αII | 3.2 ± 0.8 | 1.5 ± 0.2 | 1.7 ± 0.2 | 1.7 ± 0.2 | 1.8 ± 0.2 |
| βC−βD loop | 2.5 ± 0.3 | 2.3 ± 0.4 | 2.0 ± 0.3 | 2.7 ± 0.1 | 1.9 ± 0.2 | |
| βE−βF loop | 2.9 ± 0.3 | 1.8 ± 0.3 | 2.2 ± 0.2 | 1.8 ± 0.3 | 2.0 ± 0.2 | |
a
The RMSF values for helix αII, βC−βD loop, and βE−βF loop are computed with residues 27–34, 55–58, and 74–78, respectively.