Table 5.
Key Hydrogen Bond Parameters Derived from the Simulationsa
| apo-RS
|
b-RS
|
c-RS
|
|||||||
|---|---|---|---|---|---|---|---|---|---|
| D–H · · · A | RHA | θDHA | % | RHA | θDHA | % | RHA | θDHA | % |
| G12:H1 · · · C17:O2′ | 3.91(79) | 129(156) | 12 | 2.08(34) | 157(134) | 97 | 4.15(81) | 137(144) | 12 |
| C17:H2′ · · · G12:O6 | 4.17(71) | 47(326) | 5 | 4.48(67) | 34(264) | 2 | 6.27(85) | 52(243) | 0 |
| G8:H2′ · · · C1.1:O5′ | 7.48(74) | 46(148) | 0 | 4.5(135) | 67(470) | 20 | 4.60(106) | 81(369) | 3 |
| G12:HN2′ · · · A9:N7 | 2.04(15) | 153(108) | 100 | 2.56(102) | 147(154) | 87 | 2.10(19) | 150(120) | 100 |
| A9:HN6 · · · G12:N 3 | 2.45(40) | 157(109) | 90 | 2.40(67) | 148(147) | 89 | 2.19(18) | 155(93) | 100 |
| A9:NH6 · · · G12:O2′ | 2.46(41) | 134(187) | 88 | 2.48(87) | 149(145) | 87 | 2.21(25) | 146(135) | 100 |
| c-RS−
|
b-ETS
|
b-LTS
|
|||||||
| D–H · · · A | RHA | θDHA | % | RHA | θDHA | % | RHA | θDHA | % |
|
| |||||||||
| G12:H1 · · · C17:O2′ | 2.06(20) | 154(99) | 100 | 2.22(34) | 155(127) | 97 | 1.99(14) | 164(83) | 100 |
| C17:H2′ · · · G12:O6 | |||||||||
| G8:H2′ · · · C1.1:O5′ | 2.80(85) | 111(415) | 76 | 5.09(74) | 40(90) | 0 | 2.36(42) | 118(221) | 94 |
| G12:HN2 · · · A9:N7 | 2.41(48) | 130(288) | 82 | 2.99(47) | 148(150) | 50 | 2.78(36) | 150(135) | 73 |
| A9:HN6 · · · G12:N3 | 2.19(22) | 157(105) | 99 | 2.35(27) | 139(124) | 98 | 2.32(24) | 143(106) | 99 |
| A9:NH6 · · · G12:O2′ | 2.54(43) | 141(139) | 85 | 2.09(23) | 156(133) | 99 | 2.07(20) | 154(128) | 100 |
a
Hydrogen bonds are of the form “D–H · · · AXD5”, where D–H and A are the hydrogen-bond donor and acceptor, respectively. Average hydrogen-bond distances (RHA in Å), angles (θDHA in degrees), and hydrogen-bond percentage (%, defined as the percentage of time a hydrogen bond is deemed to exist, i.e., when RHA < 3.0 Å and θDHA > 90°) from different simulations. Standard deviations are shown in parentheses divided by the decimal precision of the average quantity.