TransAtlas:
Atlas of Protein Conformational Transitions
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Simulation Descriptors
List of descriptors used to characterize the conformational transition trajectories.
| Descriptor Symbol | Description | InterQuartile Range |
|---|---|---|
| RMSd | Root Mean Square deviation (Å) | 2.47 - 4.54 |
| RgyrA | Radius of Gyration of the initial structure (Å) | 16.6 - 22.5 |
| N | Number of Residues | 148 - 326 |
| ΔRgyr / RgyrA | Relative change in the Radius of Gyration | -0.02 - 0.02 |
| Ndom | Number of Moving Domains | 0 - 2 |
| ratioWells | Ratio between the number of internal distances changing (+15%) in the transition | 0.26 - 0.91 |
| Κ | Collectivity Index | 0.11 - 0.33 |
| Nvec | Number of PLS components capturing > 95% of the variance | 3- 10 |
| Complexity | Scale of motion complexity (from 1 to 10) | 0 - 2 |
| EffNodes | Number of Effective Nodes in the motion tree | 0 - 1 |
| Nbroken | Number of broken contacts along the transition | 1 - 10 |
| Nformed | Number of formed contacts along the transition | 1 - 11 |
| Ntransient | Number of transient contacts along the transition | 1 - 3 |
| ΔContacts | Number of broken contacts along the transition - Number of formed contacts along the transition (Nbroken - Nformed) | 0 - 0 |
| ΔContacts1 | Number of formed contacts along the transition - Number of transient contacts along the transition (Nformed - Ntransient) | 0 - 0 |
| ΔContacts2 | Number of broken contacts along the transition - Number of transient contacts along the transition (Nbroken - Ntransient) | 0 - 0 |