Table 1.

Descriptions and abbreviations for the six fragment libraries generated for our analysis.

	Fragment libraries
Abbreviation	Number of unique chains	Number of structures	Number of fragments	Description
DYN298	807	42,068	105,112,513	Dynameomics simulations run at 298K. Structures sampled at 1ns intervals for entire duration of each simulation.
DYN498	807	240,814	603,915,700	Dynameomics simulations run at 498K. Structures sampled at 100ps intervals for last 15ns of each simulation.
DYNall	807	282,882	709,028,213	This is a virtual library comprised of the DYN298 and DYN498 libraries.
DYNstart	807	807	1,996,160	Starting structure of each Dynameomics simulation. Structures are solvated and minimized.
PDBxtal	23,144	23,144	99,193,499	Crystal structures from the PDB. Structures were chosen using a PISCES query as described in the text.
PDBnmr	5,412	100,973	180,437,054	NMR spectroscopy structures from the PDB. Structures were chosen using parameters described in the text.