Table 3.
Considered regions | 1–56 | 21–29 | 41–47 |
Distance constraints | |||
Short range |(i − j)| ≤ 1 | 832 | 123 | 124 |
Medium range 1 < |(i − j) | < 5 | 66 | 31 | 23 |
Long range |(i − j)| ≥ 5 | 16 | 12 | 4 |
Total | 914 | 166 | 151 |
Dihedral angle constraints | |||
φ | 10 | 7 | 2 |
ψ | 10 | 7 | 2 |
Total | 20 | 14 | 4 |
Average RMSD to the representative coordinates | |||
Backbone heavy atoms N, Cα, Cβ, and Co | 12.81 ± 2.47 | 0.55 ± 0.28 | 0.70 ± 0.37 |
All heavy atoms | 12.93 ± 3.10 | 1.23 ± 0.25 | 0.77 ± 0.33 |
PROCHECK Z scores (φ and ψ/all) | −3.11/–3.37 | −1.06/–1.95 | −4.52/–6.80 |
Ramachandran plot summary from PROCHECK (%) | |||
Most favored | 72.8 | 83.1 | 72 |
Additionally allowed | 18.5 | 16.9 | 19 |
Generously allowed | 5.7 | 0 | 8 |
Disallowed | 3 | 0 | 1 |
MolProbity Clashscore/Z‐score | 3.05/1.00 | ||
Ramachandran plot summary from MolProbity (%) | |||
Most favored | 83.4 | 100 | 67.1 |
Allowed | 9.4 | 0 | 20 |
Disallowed | 7.1 | 0 | 12.9 |
PONDEROSA pseudopotential E (kJ/mol) | 2169.08 ± 44.93 | ||
Violations | |||
Distance constraints [>0.5 Å] | 0 | ||
Dihedral angle constraints [>5°] | 0 | ||
van der Waals constraints [>0.2 Å] | 0 |
Structural qualities for three different regions were evaluated using PSVS 1.5 (http://psvs‐1_5‐dev.nesg.org).