Table S2.

Model optimization results

All-atom contacts: Clash score*, all atoms12.27Percentile ranking**Expected goal
Protein geometry
 Poor rotamers00.00%Goal: <0.3%
 Favored rotamers5,60099.01%Goal: >98%
 Ramachandran outliers00.00%Goal: <0.05%
 Ramachandran favored7,16898.08%Goal: >98%
 MolProbity score1.6100th percentile* (n = 342, 3.25–3.95 Å)
 Cβ deviations >0.25 Å00.00%Goal: 0
 Bad bonds0/54,3060.00%Goal: 0%
 Bad angles0/73,3460.00%Goal: <0.1%
Peptide omegas
 Cis prolines0/1960.00%Expected: ≤1 per chain, or ≤5%
Low-resolution criteria
 Ca BLAM outliers560.77%Goal: <1.0%
 Cα geometry outliers280.38%Goal: <0.5%
Fit-to-density
 Cross-correlation0.926
 EmRinger score1.438
  • * Clash score is the number of serious steric overlaps (>0.4 Å) per 1,000 atoms.

  • ** 97th percentile (n = 37, 3 Å–9,999 Å).