Table 2. Difference electron density features listed for certain atoms.
| Object | Label | 1ps | 1ps | 10ps | 10ps |
|---|---|---|---|---|---|
| A | B | A | B | ||
| Pyrrole Water | |||||
| Pyrrole Water (-) | XV | −8.2σ | −9.4σ | −5.0σ | −6.5σ |
| Pyrrole Water (+) Alt. 1 | XVI | 4.8σ | 4.2σ | 3.0σ | 3.4σ |
| Pyrrole Water (+) Alt. 2 | XVII | 4.4σ | 5.8σ | 3.0σ | 3.3σ |
| D-ring | |||||
| D-ring N-H/C = O (-) | I | −4.2σ | −7.3σ | −6.4σ | −5.1σ |
| D-ring Methyl (-) | II | −4.3σ | −3.5σ | −2.9σ | −4.9σ |
| D-ring Vinyl (-) | III | −4.0σ | −4.8σ | −3.5σ | −3.4σ |
| D-ring N-H/C = O (+) | IV | 4.6σ | 6.4σ | 4.6σ | 4.1σ |
| D-ring Methyl (+) | V | 3.5σ | 3.4σ | - | - |
| D-ring Vinyl (+) | VI | 4.1σ | 4.6σ | 3.4σ | 2.6σ |
| C-ring | |||||
| C-propionate (-) | IX | −6.4σ | −5.8σ | −5.9σ | −4.7σ |
| C-ring (-) | VII | −5.5σ | −4.4σ | −5.1σ | −3.2σ |
| C-propionate (+) | X | 6.9σ | 6.4σ | 7.4σ | 4.9σ |
| C-ring (+) | VIII | 4.9σ | 5.2σ | 3.2σ | 5.4σ |
| A-ring | |||||
| A-ring C = O (-) | XVIII | −4.3σ | −4.7σ | −3.6σ | −2.9σ |
| A-ring C = O (+) | XIX | 5.2σ | 5.0σ | 5.7σ | 4.7σ |
| His260 | |||||
| His260 Sidechain(-) | XI | −6.7σ | −5.2σ | −6.3σ | −4.1σ |
| His260 Sidechain(+) | XII | 4.3σ | 4.5σ | 3.5σ | 3.2σ |
| Tyr263 | |||||
| Tyr263 Sidechain(-) | XIII | −6.9σ | −7.0σ | −4.7σ | −6.2σ |
| Tyr263 Sidechain(+) | XIV | 4.8σ | 4.9σ | 3.0σ | 4.3σ |
| Asp207 | |||||
| Asp207 Sidechain (-) | XX | −6.2σ | −6.7σ | −5.6σ | −3.4σ |
| Asp207 Sidechain(+) | XXI | 5.7σ | 5.0σ | 4.2σ | - |
| Asp207 Backbone (-) | XXII | −6.2σ | −5.4v | −5.1σ | −4.5σ |
| Asp207 Backbone (+) | XIII | 4.6σ | 4.4σ | 4.5σ | 3.5σ |
| Tyr176 | |||||
| Tyr176 Sidechain(-) | −4.9σ | −3.9σ | −5.1σ | −3.8σ | |
| Phe203 | |||||
| Phe203 Sidechain(-) | −4.1σ | −4.6σ | −4.6σ | - |