| 1 | M | 47 | Very low | 55.8 | Low | 223 Ų | 223 | 148.4 Ų | 148.4 | 100% | 1.099 | 78% | 0.779 | S | S | * | * | | | | 0 | 104.7 | 0 | -58 | 83.6 | 175.1 | 0 | 0 | 106.6 | | |
| 2 | S | 54.8 | Low | 56.2 | Low | 101 Ų | 101 | 145.5 Ų | 145.5 | 71% | 0.706 | 78% | 0.776 | S | S | * | * | | | | 44 | 129 | 94.5 | 65 | 0 | 0 | 0 | 0 | 112.2 | | |
| 3 | C | 52.3 | Low | 56.5 | Low | 90 Ų | 90 | 143.2 Ų | 143.2 | 61% | 0.608 | 77% | 0.774 | S | S | * | * | | | cis | 175.3 | 144.2 | 8.1 | -99.4 | 0 | 0 | 0 | 0 | 102.3 | | |
| 4 | Q | 55.8 | Low | 56.3 | Low | 162 Ų | 162 | 142.1 Ų | 142.1 | 76% | 0.757 | 78% | 0.778 | S | S | * | * | | | trans | 68.9 | 148.5 | 131 | -59.8 | 170.6 | 52.8 | 0 | 0 | 119.9 | | |
| 5 | Q | 58.7 | Low | 56.1 | Low | 175 Ų | 175 | 140.7 Ų | 140.7 | 82% | 0.818 | 77% | 0.77 | S | S | * | * | | | trans | 81.2 | 94.3 | 150.1 | -130 | 159.5 | 24.9 | 0 | 0 | 113.9 | | |
| 6 | S | 58 | Low | 55.3 | Low | 83 Ų | 83 | 141.6 Ų | 141.6 | 58% | 0.58 | 78% | 0.78 | S | S | * | * | | | | -143.3 | 108 | 76.1 | -172.2 | 0 | 0 | 0 | 0 | 113.3 | Q8 | S6-Q8 PolarHBondContact O-N 3.24Å; S6-Q8 VanDerWaalsContact C-N 3.3Å; S6-Q8 PolarHBondContact OG-OE1 3.38Å; S6-Q8 VanDerWaalsContact OG-NE2 3.15Å; S6-Q8 PolarHBondContact OG-N 3.08Å; S6-Q8 VanDerWaalsContact OG-CD 3.22Å; S6-Q8 PolarHBondContact OG-NE2 3.35Å |
| 7 | Q | 61.5 | Low | 54.8 | Low | 178 Ų | 178 | 138.1 Ų | 138.1 | 83% | 0.832 | 77% | 0.768 | S | S | * | * | | | trans | -71 | 89.5 | 146.6 | -66.7 | -84.4 | 71.6 | 0 | 0 | 107.2 | | |
| 8 | Q | 59.8 | Low | 54.6 | Low | 143 Ų | 143 | 136.6 Ų | 136.6 | 67% | 0.668 | 77% | 0.769 | S | S | * | * | | | trans | -133.2 | 83.1 | 157.9 | -97.2 | 110.7 | 86.7 | 0 | 0 | 107.1 | S6 | S6-Q8 PolarHBondContact O-N 3.24Å; S6-Q8 VanDerWaalsContact C-N 3.3Å; S6-Q8 PolarHBondContact OG-OE1 3.38Å; S6-Q8 VanDerWaalsContact OG-NE2 3.15Å; S6-Q8 PolarHBondContact OG-N 3.08Å; S6-Q8 VanDerWaalsContact OG-CD 3.22Å; S6-Q8 PolarHBondContact OG-NE2 3.35Å |
| 9 | Q | 57.9 | Low | 54.2 | Low | 165 Ų | 165 | 133.5 Ų | 133.5 | 77% | 0.771 | 77% | 0.77 | S | S | * | * | | | | 71.6 | 86.1 | 103.7 | -72.9 | -176.2 | 50.7 | 0 | 0 | 113.4 | | |
| 10 | C | 48.4 | Very low | 53.9 | Low | 133 Ų | 133 | 131.1 Ų | 131.1 | 90% | 0.899 | 78% | 0.775 | S | S | * | * | | | trans | -129.7 | 117.3 | 141.7 | -74.7 | 0 | 0 | 0 | 0 | 106.8 | | |
| 11 | Q | 59.3 | Low | 53.9 | Low | 179 Ų | 179 | 130.3 Ų | 130.3 | 84% | 0.836 | 78% | 0.776 | S | S | * | * | P | Polyproline II helix | trans | -60.2 | 141.6 | -166.8 | -68.7 | 157.4 | -22.4 | 0 | 0 | 113.2 | | |
| 12 | P | 60.8 | Low | 54.1 | Low | 114 Ų | 114 | 126 Ų | 126 | 74% | 0.74 | 77% | 0.766 | S | S | * | * | P | Polyproline II helix | trans | -70.2 | 144 | 166.7 | 28.1 | -31.1 | 0 | 0 | 0 | 110.6 | | |
| 13 | P | 60 | Low | 53.5 | Low | 116 Ų | 116 | 124.9 Ų | 124.9 | 75% | 0.753 | 77% | 0.77 | S | S | * | * | P | Polyproline II helix | trans | -61.4 | 144.6 | 179.4 | 25.8 | -33.5 | 0 | 0 | 0 | 110.8 | N15 | P13-N15 PolarHBondContact O-N 3.15Š|
| 14 | P | 54.7 | Low | 53.3 | Low | 127 Ų | 127 | 126.3 Ų | 126.3 | 83% | 0.825 | 78% | 0.781 | S | S | * | * | | | trans | -65.9 | 103 | -179.8 | 25.5 | -32.3 | 0 | 0 | 0 | 111.1 | | |
| 15 | N | 52.3 | Low | 53 | Low | 122 Ų | 122 | 123.8 Ų | 123.8 | 65% | 0.652 | 78% | 0.782 | S | S | * | * | | | trans | 44.5 | 85.9 | 134.4 | -157.6 | 5.9 | 0 | 0 | 0 | 117.2 | P13 S17 | P13-N15 PolarHBondContact O-N 3.15Å; N15-S17 PolarHBondContact OD1-N 3.38Å; N15-S17 PolarHBondContact OD1-OG 2.92Å; N15-S17 VanDerWaalsContact OD1-N 3.14Å; N15-S17 WeakPolarHBondContact OD1-CB 3.3Å; N15-S17 WeakPolarHBondContact OD1-CA 3.11Å; N15-S17 VanDerWaalsContact OD1-CA 3.3Å; N15-S17 PolarHBondContact O-N 3.45Å; N15-S17 VanDerWaalsContact C-N 3.33Å |
| 16 | V | 43.7 | Very low | 52.7 | Low | 155 Ų | 155 | 121.2 Ų | 121.2 | 94% | 0.939 | 78% | 0.783 | S | S | * | * | | | trans | -88 | 83 | 148.9 | -71.1 | 0 | 0 | 0 | 0 | 108.1 | | |
| 17 | S | 46.9 | Very low | 52.6 | Low | 81 Ų | 81 | 121.5 Ų | 121.5 | 57% | 0.566 | 80% | 0.798 | S | S | * | * | | | trans | -69.3 | 142.2 | -179.5 | -138.9 | 0 | 0 | 0 | 0 | 111 | N15 | N15-S17 PolarHBondContact OD1-N 3.38Å; N15-S17 PolarHBondContact OD1-OG 2.92Å; N15-S17 VanDerWaalsContact OD1-N 3.14Å; N15-S17 WeakPolarHBondContact OD1-CB 3.3Å; N15-S17 WeakPolarHBondContact OD1-CA 3.11Å; N15-S17 VanDerWaalsContact OD1-CA 3.3Å; N15-S17 PolarHBondContact O-N 3.45Å; N15-S17 VanDerWaalsContact C-N 3.33Å |
| 18 | S | 51.2 | Low | 51.9 | Low | 112 Ų | 112 | 116.5 Ų | 116.5 | 78% | 0.783 | 80% | 0.795 | S | S | * | * | | | trans | 72.2 | 60.3 | 150.9 | 55 | 0 | 0 | 0 | 0 | 118.9 | | |
| 19 | G | 46.4 | Very low | 51.4 | Low | 78 Ų | 78 | 115.1 Ų | 115.1 | 80% | 0.804 | 80% | 0.801 | S | S | * | * | | | trans | -105 | 49.3 | 150.7 | 0 | 0 | 0 | 0 | 0 | 111.1 | C21 | G19-C21 PolarHBondContact O-N 3.25Å; G19-C21 VanDerWaalsContact O-N 3.08Å |
| 20 | G | 49 | Very low | 51.2 | Low | 84 Ų | 84 | 113 Ų | 113 | 87% | 0.866 | 80% | 0.803 | S | S | * | * | | | trans | -77.3 | 89.4 | -175.1 | 0 | 0 | 0 | 0 | 0 | 112 | | |
| 21 | C | 53.9 | Low | 51 | Low | 116 Ų | 116 | 110.3 Ų | 110.3 | 78% | 0.784 | 80% | 0.798 | S | S | * | * | | | trans | -145.7 | 47.7 | 168.6 | 61.9 | 0 | 0 | 0 | 0 | 113.5 | G19 | G19-C21 PolarHBondContact O-N 3.25Å; G19-C21 VanDerWaalsContact O-N 3.08Å |
| 22 | C | 51.3 | Low | 50.6 | Low | 133 Ų | 133 | 107.2 Ų | 107.2 | 90% | 0.899 | 80% | 0.796 | S | S | * | * | | | trans | -176.4 | 117.7 | 153.5 | 48.1 | 0 | 0 | 0 | 0 | 110.7 | | |
| 23 | G | 41.8 | Very low | 50.3 | Low | 77 Ų | 77 | 107 Ų | 107 | 79% | 0.794 | 80% | 0.797 | S | S | * | * | | | trans | 161.3 | 73 | 171.8 | 0 | 0 | 0 | 0 | 0 | 113 | S25 | G23-S25 PolarHBondContact O-N 3.14Š|
| 24 | S | 48.9 | Very low | 50.2 | Low | 120 Ų | 120 | 107 Ų | 107 | 84% | 0.839 | 80% | 0.8 | S | S | * | * | | | trans | -51.1 | 123.9 | 169.7 | -49.1 | 0 | 0 | 0 | 0 | 111.6 | | |
| 25 | S | 47.7 | Very low | 49.9 | Very low | 109 Ų | 109 | 104.8 Ų | 104.8 | 76% | 0.762 | 80% | 0.8 | S | S | * | * | | | trans | 176.7 | 119.9 | 134.3 | -84.3 | 0 | 0 | 0 | 0 | 112.4 | G23 | G23-S25 PolarHBondContact O-N 3.14Š|
| 26 | S | 54 | Low | 49.8 | Very low | 121 Ų | 121 | 102.6 Ų | 102.6 | 85% | 0.846 | 81% | 0.806 | S | S | * | * | | | trans | 71.8 | 98.2 | 136.7 | -47.4 | 0 | 0 | 0 | 0 | 119.2 | | |
| 27 | G | 54.3 | Low | 50.5 | Low | 88 Ų | 88 | 100.1 Ų | 100.1 | 91% | 0.907 | 80% | 0.795 | S | S | * | * | | | trans | 108.5 | 105.4 | 146.5 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 28 | G | 47.8 | Very low | 50.4 | Low | 74 Ų | 74 | 101.2 Ų | 101.2 | 76% | 0.763 | 80% | 0.802 | S | S | * | * | | | trans | 165.6 | 62.4 | 172.4 | 0 | 0 | 0 | 0 | 0 | 113.9 | | |
| 29 | S | 49 | Very low | 50.4 | Low | 113 Ų | 113 | 100.8 Ų | 100.8 | 79% | 0.79 | 80% | 0.798 | S | S | * | * | | | trans | 25.6 | 120.7 | 148.4 | -51.2 | 0 | 0 | 0 | 0 | 119.6 | G31 | S29-G31 PolarHBondContact O-N 2.79Å; S29-G31 VanDerWaalsContact O-N 3.17Å |
| 30 | C | 53.3 | Low | 50.9 | Low | 121 Ų | 121 | 103.7 Ų | 103.7 | 82% | 0.818 | 81% | 0.807 | S | S | * | * | | | trans | -21.9 | 107.3 | 154 | 54.3 | 0 | 0 | 0 | 0 | 115.2 | | |
| 31 | G | 44.3 | Very low | 51 | Low | 77 Ų | 77 | 102.9 Ų | 102.9 | 79% | 0.794 | 80% | 0.798 | S | S | * | * | | | trans | -96.1 | 89.9 | 153.3 | 0 | 0 | 0 | 0 | 0 | 108.5 | S29 S33 | S29-G31 PolarHBondContact O-N 2.79Å; S29-G31 VanDerWaalsContact O-N 3.17Å; G31-S33 PolarHBondContact O-N 3.17Å |
| 32 | S | 51.7 | Low | 51.1 | Low | 114 Ų | 114 | 101.5 Ų | 101.5 | 80% | 0.797 | 80% | 0.804 | S | S | * | * | | | trans | -60.5 | 101.1 | 165.1 | -62 | 0 | 0 | 0 | 0 | 108.7 | | |
| 33 | S | 54.5 | Low | 51.4 | Low | 108 Ų | 108 | 98.7 Ų | 98.7 | 76% | 0.755 | 80% | 0.797 | S | S | * | * | | | trans | -146.4 | 85.3 | 155.2 | -91.6 | 0 | 0 | 0 | 0 | 108.7 | G31 | G31-S33 PolarHBondContact O-N 3.17Š|
| 34 | S | 56.5 | Low | 52.3 | Low | 117 Ų | 117 | 99 Ų | 99 | 82% | 0.818 | 80% | 0.801 | S | S | * | * | | | trans | 43.6 | 101.9 | 131.2 | 56.1 | 0 | 0 | 0 | 0 | 116.5 | | |
| 35 | G | 49.7 | Very low | 53 | Low | 80 Ų | 80 | 98.8 Ų | 98.8 | 83% | 0.825 | 80% | 0.797 | S | S | * | * | | | trans | 125.6 | 106.3 | 139.5 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 36 | G | 49.9 | Very low | 53.6 | Low | 76 Ų | 76 | 98.6 Ų | 98.6 | 78% | 0.784 | 80% | 0.795 | S | S | * | * | | | trans | 89 | 90.4 | 147.2 | 0 | 0 | 0 | 0 | 0 | 114.7 | | |
| 37 | C | 58.1 | Low | 53.9 | Low | 103 Ų | 103 | 100.4 Ų | 100.4 | 70% | 0.696 | 79% | 0.794 | S | S | * | * | | | trans | -51.4 | 166.9 | 130.1 | 79.4 | 0 | 0 | 0 | 0 | 109.4 | | |
| 38 | C | 44.9 | Very low | 53.9 | Low | 105 Ų | 105 | 101.6 Ų | 101.6 | 71% | 0.709 | 79% | 0.789 | S | S | * | * | | | trans | 79.4 | 121.5 | 154.9 | -42.2 | 0 | 0 | 0 | 0 | 111.6 | | |
| 39 | S | 52.1 | Low | 54.4 | Low | 102 Ų | 102 | 107.1 Ų | 107.1 | 71% | 0.713 | 79% | 0.794 | S | S | * | * | | | cis | -162.5 | 153.4 | 24.9 | -72.7 | 0 | 0 | 0 | 0 | 108.2 | G41 | S39-G41 PolarHBondContact O-N 2.98Å; S39-G41 VanDerWaalsContact C-N 3.26Å |
| 40 | S | 55.8 | Low | 55 | Low | 140 Ų | 140 | 110.2 Ų | 110.2 | 98% | 0.979 | 80% | 0.796 | S | S | * | * | | | trans | -48.4 | 94.6 | 153.8 | -55.3 | 0 | 0 | 0 | 0 | 109 | | |
| 41 | G | 52 | Low | 55.4 | Low | 66 Ų | 66 | 113.1 Ų | 113.1 | 68% | 0.68 | 79% | 0.79 | S | S | * | * | | | trans | -172 | 94.1 | -166.3 | 0 | 0 | 0 | 0 | 0 | 110.9 | S39 | S39-G41 PolarHBondContact O-N 2.98Å; S39-G41 VanDerWaalsContact C-N 3.26Å |
| 42 | G | 56 | Low | 56 | Low | 88 Ų | 88 | 117.5 Ų | 117.5 | 91% | 0.907 | 79% | 0.789 | S | S | * | * | | | trans | 79.1 | 127.8 | 156.5 | 0 | 0 | 0 | 0 | 0 | 115.9 | | |
| 43 | G | 56.8 | Low | 56.4 | Low | 73 Ų | 73 | 118.4 Ų | 118.4 | 75% | 0.753 | 78% | 0.78 | S | S | * | * | | | trans | 116.7 | 95.2 | 160.2 | 0 | 0 | 0 | 0 | 0 | 112.2 | C45 | G43-C45 PolarHBondContact O-N 3.05Š|
| 44 | G | 61.6 | Low | 56.6 | Low | 85 Ų | 85 | 123.9 Ų | 123.9 | 88% | 0.876 | 79% | 0.785 | S | S | * | * | | | trans | -49.3 | 109 | 173.1 | 0 | 0 | 0 | 0 | 0 | 111.1 | C46 | G44-C46 VanDerWaalsContact C-N 3.34Å; G44-C46 PolarHBondContact O-N 2.99Å |
| 45 | C | 63.3 | Low | 56.7 | Low | 114 Ų | 114 | 122.8 Ų | 122.8 | 77% | 0.77 | 78% | 0.777 | S | S | * | * | | | trans | -76.5 | 92.6 | 170.3 | 51.6 | 0 | 0 | 0 | 0 | 108.2 | G43 | G43-C45 PolarHBondContact O-N 3.05Š|
| 46 | C | 61.1 | Low | 57.2 | Low | 106 Ų | 106 | 127.3 Ų | 127.3 | 72% | 0.716 | 78% | 0.776 | S | S | * | * | S | Bend | trans | 73.8 | 138.1 | 154.9 | -48.2 | 0 | 0 | 0 | 0 | 115.4 | G44 | G44-C46 VanDerWaalsContact C-N 3.34Å; G44-C46 PolarHBondContact O-N 2.99Å |
| 47 | L | 59.9 | Low | 57.6 | Low | 158 Ų | 158 | 135.2 Ų | 135.2 | 83% | 0.827 | 78% | 0.782 | S | S | * | * | | | trans | 83.5 | 53.6 | 163.2 | -51.7 | 126.7 | 0 | 0 | 0 | 118.3 | | |
| 48 | S | 52.7 | Low | 57.7 | Low | 113 Ų | 113 | 138.3 Ų | 138.3 | 79% | 0.79 | 79% | 0.787 | S | S | * | * | | | trans | -139.9 | 53.2 | 148.8 | -75.5 | 0 | 0 | 0 | 0 | 112.1 | H50 | S48-H50 PolarHBondContact O-N 3.22Š|
| 49 | H | 59.3 | Low | 58.5 | Low | 191 Ų | 191 | 143.3 Ų | 143.3 | 88% | 0.884 | 79% | 0.791 | S | S | * | * | | | trans | -72.5 | 35.4 | 158.1 | -68.2 | 133.9 | 0 | 0 | 0 | 111.9 | R51 | H49-R51 VanDerWaalsContact C-N 3.28Å; H49-R51 PolarHBondContact O-N 2.97Å |
| 50 | H | 62.5 | Low | 59 | Low | 177 Ų | 177 | 143.6 Ų | 143.6 | 82% | 0.819 | 79% | 0.79 | S | S | * | * | | | trans | -82.3 | 79 | 177.4 | -113.2 | -80 | 0 | 0 | 0 | 109.8 | S48 H52 | S48-H50 PolarHBondContact O-N 3.22Å; H50-H52 PolarHBondContact O-N 2.83Å |
| 51 | R | 60 | Low | 59.1 | Low | 182 Ų | 182 | 144.4 Ų | 144.4 | 69% | 0.687 | 78% | 0.778 | S | S | * | * | | | trans | 24.1 | 87 | 140.8 | -64.4 | -95.8 | -77.8 | -179.6 | -1.8 | 115.2 | H49 H53 | H49-R51 VanDerWaalsContact C-N 3.28Å; H49-R51 PolarHBondContact O-N 2.97Å; R51-H53 VanDerWaalsContact CZ-CD2 3.42Å; R51-H53 PolarHBondContact NH1-CD2 3.47Å; R51-H53 PolarHBondContact NH1-NE2 3Å; R51-H53 PolarHBondContact NH2-CD2 3.19Å |
| 52 | H | 57.5 | Low | 59.1 | Low | 169 Ų | 169 | 146.1 Ų | 146.1 | 78% | 0.782 | 78% | 0.779 | S | S | * | * | | | trans | -98.8 | 74.9 | 147.9 | -147.2 | 80.4 | 0 | 0 | 0 | 108.3 | H50 R54 | H50-H52 PolarHBondContact O-N 2.83Å; H52-R54 VanDerWaalsContact C-N 3.32Å; H52-R54 PolarHBondContact O-N 3.03Å |
| 53 | H | 60.8 | Low | 59.1 | Low | 133 Ų | 133 | 146.6 Ų | 146.6 | 62% | 0.616 | 77% | 0.769 | S | S | * | * | | | trans | -56.6 | 99.7 | 167 | -130.8 | -10.7 | 0 | 0 | 0 | 106.5 | R51 S55 | R51-H53 VanDerWaalsContact CZ-CD2 3.42Å; R51-H53 PolarHBondContact NH1-CD2 3.47Å; R51-H53 PolarHBondContact NH1-NE2 3Å; R51-H53 PolarHBondContact NH2-CD2 3.19Å; H53-S55 PolarHBondContact O-N 2.87Å |
| 54 | R | 59 | Low | 59.2 | Low | 223 Ų | 223 | 150.5 Ų | 150.5 | 84% | 0.842 | 77% | 0.773 | S | S | * | * | | | trans | -66.9 | 87.8 | 171.2 | -84.6 | -93.3 | -163.5 | 171.5 | 2.7 | 107.1 | H52 H56 | H52-R54 VanDerWaalsContact C-N 3.32Å; H52-R54 PolarHBondContact O-N 3.03Å; R54-H56 PolarHBondContact O-N 3.24Å |
| 55 | S | 58.4 | Low | 58.7 | Low | 95 Ų | 95 | 152.4 Ų | 152.4 | 66% | 0.664 | 77% | 0.771 | S | S | * | * | | | trans | -61.1 | 114.6 | 168.5 | 42 | 0 | 0 | 0 | 0 | 109 | H53 R57 | H53-S55 PolarHBondContact O-N 2.87Å; S55-R57 PolarHBondContact O-N 3Å |
| 56 | H | 59.8 | Low | 58 | Low | 175 Ų | 175 | 152.5 Ų | 152.5 | 81% | 0.81 | 77% | 0.772 | S | S | * | * | | | trans | 20.6 | 62.3 | 142.9 | -58.6 | -79.1 | 0 | 0 | 0 | 117.6 | R54 H58 | R54-H56 PolarHBondContact O-N 3.24Å; H56-H58 PolarHBondContact O-N 3.19Å |
| 57 | R | 58.5 | Low | 57.7 | Low | 241 Ų | 241 | 153.3 Ų | 153.3 | 91% | 0.909 | 78% | 0.779 | S | S | * | * | | | trans | -76.6 | 86.8 | 157.7 | -81 | -96.2 | -155.6 | 130 | 6.5 | 107.3 | S55 R59 | S55-R57 PolarHBondContact O-N 3Å; R57-R59 PolarHBondContact O-N 2.85Å |
| 58 | H | 60 | Low | 57.6 | Low | 169 Ų | 169 | 153.5 Ų | 153.5 | 78% | 0.782 | 78% | 0.776 | S | S | * | * | | | trans | -33.1 | 111.4 | 159.7 | -76.1 | -85 | 0 | 0 | 0 | 110.9 | H56 | H56-H58 PolarHBondContact O-N 3.19Š|
| 59 | R | 60.9 | Low | 57.6 | Low | 210 Ų | 210 | 154.1 Ų | 154.1 | 79% | 0.792 | 78% | 0.777 | S | S | * | * | | | trans | -123.5 | 81.8 | 158.3 | -107.2 | -79.4 | -177.4 | -141.9 | -0.1 | 107.8 | R57 | R57-R59 PolarHBondContact O-N 2.85Š|
| 60 | P | 63.7 | Low | 57.5 | Low | 107 Ų | 107 | 150 Ų | 150 | 70% | 0.695 | 77% | 0.77 | S | S | * | * | | | trans | -88.7 | 102.6 | 157.9 | 32.5 | -22.7 | 0 | 0 | 0 | 106.9 | | |
| 61 | Q | 57.2 | Low | 57.2 | Low | 158 Ų | 158 | 145.8 Ų | 145.8 | 74% | 0.738 | 77% | 0.773 | S | S | * | * | | | trans | -156.1 | 124.3 | 153.8 | -128 | 172.3 | -29.1 | 0 | 0 | 113.3 | | |
| 62 | S | 52.3 | Low | 57.2 | Low | 101 Ų | 101 | 140.7 Ų | 140.7 | 71% | 0.706 | 78% | 0.778 | S | S | * | * | | | trans | 65.1 | 93.5 | 165.9 | 73.1 | 0 | 0 | 0 | 0 | 118.4 | | |
| 63 | S | 55.8 | Low | 57.2 | Low | 99 Ų | 99 | 138.2 Ų | 138.2 | 69% | 0.692 | 78% | 0.779 | S | S | * | * | | | | -3.1 | 126.7 | 119.5 | 47.5 | 0 | 0 | 0 | 0 | 116.3 | | |
| 64 | D | 58.5 | Low | 56.9 | Low | 154 Ų | 154 | 137.1 Ų | 137.1 | 82% | 0.824 | 79% | 0.787 | S | S | * | * | | | trans | 58.9 | 104.8 | 145.9 | -57 | -72.7 | 0 | 0 | 0 | 118.3 | | |
| 65 | C | 51.6 | Low | 56.4 | Low | 126 Ų | 126 | 131.3 Ų | 131.3 | 85% | 0.851 | 78% | 0.779 | S | S | * | * | | | trans | -163.5 | -5.1 | 136.1 | -140.1 | 0 | 0 | 0 | 0 | 118.5 | | |
| 66 | C | 48.8 | Very low | 56.2 | Low | 116 Ų | 116 | 132.9 Ų | 132.9 | 78% | 0.784 | 79% | 0.789 | S | S | * | * | | | trans | -135.4 | 61.6 | -173.4 | -64 | 0 | 0 | 0 | 0 | 114.1 | Q68 | C66-Q68 VanDerWaalsContact C-N 3.27Å; C66-Q68 PolarHBondContact O-N 3.07Å; C66-Q68 VanDerWaalsContact O-N 3.11Å |
| 67 | S | 54.7 | Low | 55.7 | Low | 123 Ų | 123 | 128.3 Ų | 128.3 | 86% | 0.86 | 79% | 0.789 | S | S | * | * | | | trans | -70.7 | 83.8 | 151.5 | -59.2 | 0 | 0 | 0 | 0 | 109 | | |
| 68 | Q | 57.7 | Low | 55.2 | Low | 162 Ų | 162 | 120.5 Ų | 120.5 | 76% | 0.757 | 78% | 0.784 | S | S | * | * | | | trans | -141.2 | 104.9 | 165.1 | -75 | -173.6 | -61.4 | 0 | 0 | 111.8 | C66 | C66-Q68 VanDerWaalsContact C-N 3.27Å; C66-Q68 PolarHBondContact O-N 3.07Å; C66-Q68 VanDerWaalsContact O-N 3.11Å |
| 69 | P | 53.3 | Low | 55.2 | Low | 126 Ų | 126 | 116.1 Ų | 116.1 | 82% | 0.818 | 78% | 0.784 | S | S | * | * | | | trans | -107.2 | 87.3 | 144.8 | 33.7 | -22.2 | 0 | 0 | 0 | 107.3 | | |
| 70 | S | 56.3 | Low | 54.7 | Low | 105 Ų | 105 | 111.9 Ų | 111.9 | 73% | 0.734 | 79% | 0.787 | S | S | * | * | | | trans | -152.7 | 107.3 | 170.9 | -75.4 | 0 | 0 | 0 | 0 | 110.5 | | |
| 71 | G | 57.2 | Low | 54.4 | Low | 87 Ų | 87 | 109.6 Ų | 109.6 | 90% | 0.897 | 78% | 0.783 | S | S | * | * | | | trans | 85.7 | 103.3 | 155.3 | 0 | 0 | 0 | 0 | 0 | 115.4 | | |
| 72 | G | 58.7 | Low | 54.4 | Low | 75 Ų | 75 | 111 Ų | 111 | 77% | 0.773 | 79% | 0.789 | S | S | * | * | | | trans | 169.2 | 49.9 | 166.9 | 0 | 0 | 0 | 0 | 0 | 112.5 | S74 | G72-S74 PolarHBondContact O-N 3.11Š|
| 73 | S | 57.7 | Low | 54.2 | Low | 117 Ų | 117 | 114.1 Ų | 114.1 | 82% | 0.818 | 79% | 0.793 | S | S | * | * | | | trans | -54.1 | 132.6 | 171.4 | -27.1 | 0 | 0 | 0 | 0 | 109.5 | | |
| 74 | S | 54.7 | Low | 54.3 | Low | 111 Ų | 111 | 114 Ų | 114 | 78% | 0.776 | 79% | 0.792 | S | S | * | * | | | trans | 41.9 | 124 | 145 | -128.8 | 0 | 0 | 0 | 0 | 116 | G72 | G72-S74 PolarHBondContact O-N 3.11Š|
| 75 | C | 49.2 | Very low | 54.2 | Low | 101 Ų | 101 | 110.3 Ų | 110.3 | 68% | 0.682 | 79% | 0.789 | S | S | * | * | | | | 166.8 | 158.7 | 53.5 | 47.6 | 0 | 0 | 0 | 0 | 106.7 | | |
| 76 | C | 53.3 | Low | 54.5 | Low | 127 Ų | 127 | 108.3 Ų | 108.3 | 86% | 0.858 | 79% | 0.791 | S | S | * | * | | | trans | 56.5 | 117.9 | 146.8 | -59.2 | 0 | 0 | 0 | 0 | 120.3 | | |
| 77 | G | 49.1 | Very low | 54.5 | Low | 79 Ų | 79 | 108.3 Ų | 108.3 | 81% | 0.814 | 79% | 0.79 | S | S | * | * | | | | 107.2 | 128.9 | 120.5 | 0 | 0 | 0 | 0 | 0 | 117.6 | | |
| 78 | G | 48.1 | Very low | 54.1 | Low | 78 Ų | 78 | 112.4 Ų | 112.4 | 80% | 0.804 | 82% | 0.817 | S | S | * | * | | | trans | 86 | 108.1 | 164.6 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 79 | G | 60 | Low | 53.9 | Low | 77 Ų | 77 | 110 Ų | 110 | 79% | 0.794 | 82% | 0.82 | S | S | * | * | | | cis | 68.1 | 75.2 | 39.4 | 0 | 0 | 0 | 0 | 0 | 109.3 | | |
| 80 | S | 51.7 | Low | 54 | Low | 120 Ų | 120 | 109.1 Ų | 109.1 | 84% | 0.839 | 82% | 0.82 | S | S | * | * | | | trans | 158.4 | 112.6 | 161.9 | -72.5 | 0 | 0 | 0 | 0 | 104.9 | | |
| 81 | G | 57.1 | Low | 53.9 | Low | 60 Ų | 60 | 109.3 Ų | 109.3 | 62% | 0.619 | 83% | 0.825 | S | S | * | * | | | | 82.9 | 124.1 | 73.3 | 0 | 0 | 0 | 0 | 0 | 107.8 | | |
| 82 | Q | 55.8 | Low | 53.7 | Low | 187 Ų | 187 | 110.6 Ų | 110.6 | 87% | 0.874 | 82% | 0.821 | S | S | * | * | | | trans | 77.1 | 144.9 | 174.6 | -47.7 | 156.1 | -16 | 0 | 0 | 111.2 | | |
| 83 | H | 48.8 | Very low | 53.3 | Low | 167 Ų | 167 | 112.9 Ų | 112.9 | 77% | 0.773 | 82% | 0.823 | S | S | * | * | | | cis | -172 | 138.9 | 41.7 | -154.2 | -150.4 | 0 | 0 | 0 | 107.5 | | |
| 84 | S | 58.1 | Low | 53.1 | Low | 97 Ų | 97 | 112.6 Ų | 112.6 | 68% | 0.678 | 82% | 0.824 | S | S | * | * | | | trans | 41.9 | 126.7 | 134.8 | 62.7 | 0 | 0 | 0 | 0 | 120.1 | | |
| 85 | G | 57.3 | Low | 52.9 | Low | 75 Ų | 75 | 112.7 Ų | 112.7 | 77% | 0.773 | 83% | 0.827 | S | S | * | * | | | trans | 152.5 | 31.6 | 150.8 | 0 | 0 | 0 | 0 | 0 | 116.8 | C87 | G85-C87 PolarHBondContact O-N 3.41Š|
| 86 | G | 56.7 | Low | 53.2 | Low | 85 Ų | 85 | 113.6 Ų | 113.6 | 88% | 0.876 | 84% | 0.838 | S | S | * | * | | | trans | -78.6 | 95.2 | 163.5 | 0 | 0 | 0 | 0 | 0 | 109.3 | | |
| 87 | C | 49.6 | Very low | 53.2 | Low | 115 Ų | 115 | 112.5 Ų | 112.5 | 78% | 0.777 | 84% | 0.837 | S | S | * | * | | | trans | -130.8 | 129.6 | 164.3 | -80.9 | 0 | 0 | 0 | 0 | 109.9 | G85 | G85-C87 PolarHBondContact O-N 3.41Š|
| 88 | C | 46.3 | Very low | 53.6 | Low | 210 Ų | 210 | 115.5 Ų | 115.5 | 100% | 1.419 | 84% | 0.839 | S | S | * | * | | | trans | 81.8 | 0 | 165.6 | -44.2 | 0 | 0 | 0 | 0 | 116.6 | | |