Table 6 Mean occupancy (q) of the corresponding σ* orbitals for each CO···HN, CO···HαCα front, CO···HαCα inner, and CO···HαCα outer H-bond/interaction between parallel PPII helices and for each CO···HN, CO···HαCα proximal, and CO···HαCα distal H-bond between antiparallel PPII helices of the four different 3D computational models made of parallel and/or antiparallel PPII helices: PDPR, PDAR, ADPR, and ADAR
From: Orientation affects hydrogen bonding cooperativity in polyproline II helical bundles
q(σ*) (10−2 electrons) | H-Bond type | Number of PPII helices | ||
|---|---|---|---|---|
3 | 5 | |||
PDPR | D | CO···HN | 4.079 | 4.103 |
CO···HαCα Front | 1.703 | 1.692 | ||
CO···HαCα Inner | 2.011 | 2.030 | ||
CO···HαCα Outer | 1.786 | 1.784 | ||
R | CO···HN | 4.374 | 4.452 | |
CO···HαCα Front | 1.803 | 1.800 | ||
CO···HαCα Inner | 1.991 | 2.004 | ||
CO···HαCα Outer | 1.855 | 1.860 | ||
PDAR | D | CO···HN | 3.982 | 4.000 |
CO···HαCα Front | 1.722 | 1.712 | ||
CO···HαCα Inner | 2.022 | 2.041 | ||
CO···HαCα Outer | 1.759 | 1.746 | ||
R | CO···HN | 4.531 | 4.627 | |
CO···HαCα Proximal | 1.322 | 1.322 | ||
CO···HαCα Distal | 1.705 | 1.704 | ||
ADPR | D | CO···HN | 4.244 | 4.290 |
CO···HαCα Proximal | 1.713 | 1.725 | ||
CO···HαCα Distal | 1.824 | 1.824 | ||
R | CO···HN | 4.355 | 4.436 | |
CO···HαCα Front | 1.824 | 1.824 | ||
CO···HαCα Inner | 1.941 | 1.953 | ||
CO···HαCα Outer | 1.737 | 1.734 | ||
ADAR | D | CO···HN | 4.294 | 4.355 |
CO···HαCα Proximal | 1.724 | 1.735 | ||
CO···HαCα Distal | 1.710 | 1.701 | ||
R | CO···HN | 4.762 | 4.869 | |
CO···HαCα Proximal | 1.578 | 1.583 | ||
CO···HαCα Distal | 1.749 | 1.746 | ||
