Table 1.
The exchange‐correlation IQA energies with largest magnitude REG values are shown, along with their Pearson correlation coefficients R. The column marked “Label” is used to mark the curly arrows shown in Figure 6. Note that the prime (i.e. ′) in this and subsequent tables is unrelated to the prime used to distinguish the amino acid residues (e.g. Figure 3).
| TERM | Label | REG | R |
|---|---|---|---|
| Vxc(C58, O66) | A | −4.8 | −0.92 |
| Vxc (O67, H100) | B | −3.9 | −0.97 |
| Vxc(C35, O36) | C | −2.0 | −0.97 |
| Vxc(O37, H99) | D | −1.1 | −0.98 |
| Vxc(O66, O67) | E | −0.8 | −0.99 |
| Vxc(O11, H101) | F | −0.7 | −0.96 |
| Vxc(O37, O66) | G | −0.5 | −0.99 |
| Vxc(N59, O66) | H | −0.4 | −0.97 |
| Vxc(O66, H101) | E′ | 1.3 | 0.95 |
| Vxc(C35, O37) | D′ | 1.5 | 0.96 |
| Vxc(O66, H99) | C′ | 2.0 | 0.98 |
| Vxc(C58, O67) | B′ | 2.6 | 0.97 |
| Vxc(O36, H100) | A′ | 3.8 | 0.97 |