Table 1. Comparison of loop modeling results by the average RMSD of main chain atoms (N, Cα, C, and O) of loops in angstroms (Å) on test sets of varying environmental accuracies measured by E-RMSD.
Framework | Loop set (No. residue) | E-RMSD (Å) | Loop Sampling1) | Extended Sampling1) | ||||
GalaxyLoop | HLP2) | HLP-SS2) | Rosetta-KIC3) | NGK4) | ||||
PS2 | PS1 | |||||||
Crystal structure | Set 1 (8)5) | 0±0 | 0.9±0.7 | 1.3±0.8 | 1.2±1.5 | 1.4±1.2 | - | 0.5±0.3 |
Set 1 (12)6) | 0±0 | 1.6±1.3 | 2.4±1.3 | 1.2±1.2 | 1.4±1.4 | 1.9±1.9 | 1.7±1.8 | |
Set 2 (12)7) | 0±0 | 2.5±2.0 | 3.2±1.9 | - | - | 2.2±2.1 | 2.0±2.3 | |
Side chain-perturbed | Set 1 (8)5) | 0.9±0.3 | 1.3±0.9 | 1.8±1.5 | 2.4±1.6 | 1.3±1.5 | - | 0.5±0.3 |
crystal structure | Set 1 (12)6) | 1.0±0.2 | 2.1±1.6 | 3.0±1.4 | 2.6±1.9 | 1.7±1.4 | 1.6±1.4 | 1.7±1.8 |
Backbone-perturbed | Set 1 (8)5) | 1.9±0.6 | 2.0±1.8 | 2.2±1.5 | - | - | - | 2.1±1.8 |
crystal structure | Set 1 (12)6) | 2.2±0.9 | 2.1±1.4 | 3.2±1.4 | - | - | - | 2.3±2.0 |
Standard deviations are also reported.
Loop sampling methods sample only the loop region, while extended sampling methods sample surrounding side chains in addition to the loop.
Taken from Sellers et al. [15].
Taken from Mandell et al. [16].
Results of the best-score models out of 500 models sampled for each target following the protocol provided by Stein et al. [18] with Rosetta v3.5.
The results for the crystal structure set and the side chain-perturbed set are the same for NGK because extended sampling of loop environment was used for both sets.