Table 3:
Normalized number of lipid-lipid hydrogen bonds in the reverse-mapped atomistic structure for the 6-leaflet system of CER NS C24:CHOL:FFA C24 with a 1:0.5:1 molar ratio. Results are shown for CERs, CHOL, and FFA in the inner and outer leaflets, as well as specifically the extended (exCER) and hairpin (hpCER) CERs in the inner leaflets. The values reported are the mean ± standard deviation, normalized by the number of the designated lipid type or pairs of lipid types in the specified leaflets. Raw data are provided in Table S5 of the supporting information.
| Lipid Pair | Inner Leaflets | Outer Leaflets | Normalization |
|---|---|---|---|
| CER-CER | 1.149 ± 0.034 | 0.500 ± 0.036 | # CERs |
| CER-CHOL | 0.267 ± 0.016 | 0.123 + 0.018 | # CERs |
| CER-FFA | 0.897 ± 0.024 | 0.299 + 0.024 | # CERs |
| CHOL-CHOL | 0.004 ± 0.004 | 0.003 ± 0.005 | # CHOLs |
| CHOL-FFA | 0.289 ± 0.029 | 0.105 ± 0.021 | # CHOLs |
| FFA-FFA | 0.442 ± 0.011 | 0.052 + 0.016 | # FFAs |
| FFA-CHOL | 0.149 ± 0.015 | 0.050 ± 0.010 | # FFAs |
| ALL-ALL | 1.178 ± 0.020 | 0.396 ± 0.020 | # All lipids |
|
| |||
| exCER-exCER | 0.144 ± 0.082 | -- | # CER-CER pairs |
| exCER-hpCER | 0.443 ± 0.058 | -- | # CER-CER pairs |
| hpCER-hpCER | 0.413 ± 0.053 | -- | # CER-CER pairs |
| exCER-CHOL | 0.345 ± 0.139 | -- | # CER-CHOL pairs |
| hpCER-CHOL | 0.655 ± 0.099 | -- | # CER-CHOL pairs |
| exCER-FFA | 0.345 ± 0.067 | -- | # CER-FFA pairs |
| hpCER-FFA | 0.655 ± 0.043 | -- | # CER-FFA pairs |