| 1 | M | 50.3 | Low | 58.8 | Low | 246 Ų | 246 | 159.6 Ų | 159.6 | 100% | 1.212 | 84% | 0.841 | S | S | * | * | | | | 0 | 126.5 | 0 | -73.1 | -67.4 | -152 | 0 | 0 | 109 | | |
| 2 | S | 58.6 | Low | 58.7 | Low | 96 Ų | 96 | 155.1 Ų | 155.1 | 67% | 0.671 | 83% | 0.828 | S | S | * | * | | | trans | 68.5 | 78.1 | 161.2 | -158 | 0 | 0 | 0 | 0 | 120.6 | Q4 | S2-Q4 PolarHBondContact O-N 2.96Å; S2-Q4 VanDerWaalsContact C-N 3.34Å |
| 3 | C | 58.8 | Low | 58.5 | Low | 144 Ų | 144 | 152 Ų | 152 | 97% | 0.973 | 82% | 0.822 | S | S | * | * | | | trans | -89.1 | 72.3 | 148.6 | -60.1 | 0 | 0 | 0 | 0 | 108.3 | | |
| 4 | Q | 62.4 | Low | 58.9 | Low | 171 Ų | 171 | 150.1 Ų | 150.1 | 80% | 0.799 | 82% | 0.821 | S | S | * | * | | | trans | -125.9 | 10.3 | -173.6 | -108.7 | 176.9 | 37.8 | 0 | 0 | 115.6 | S2 | S2-Q4 PolarHBondContact O-N 2.96Å; S2-Q4 VanDerWaalsContact C-N 3.34Å |
| 5 | Q | 63.5 | Low | 58.7 | Low | 184 Ų | 184 | 153.3 Ų | 153.3 | 86% | 0.86 | 82% | 0.824 | S | S | * | * | S | Bend | trans | -129 | 41.7 | -172.1 | -154.7 | 173.7 | -7 | 0 | 0 | 115.1 | | |
| 6 | S | 60 | Low | 57.8 | Low | 106 Ų | 106 | 151.9 Ų | 151.9 | 74% | 0.741 | 83% | 0.828 | S | S | * | * | | | trans | -147.9 | 28.5 | 167.3 | -169.7 | 0 | 0 | 0 | 0 | 114.6 | Q8 | S6-Q8 VanDerWaalsContact C-N 3.3Š|
| 7 | Q | 59.5 | Low | 57.7 | Low | 169 Ų | 169 | 149.3 Ų | 149.3 | 79% | 0.79 | 82% | 0.818 | S | S | * | * | | | trans | -89.3 | 11.6 | 170.3 | -69.5 | -74 | 63 | 0 | 0 | 113.3 | | |
| 8 | Q | 61.1 | Low | 56.9 | Low | 182 Ų | 182 | 147.7 Ų | 147.7 | 85% | 0.85 | 82% | 0.816 | S | S | * | * | S | Bend | trans | -99.1 | 9.1 | -176.4 | -83.7 | 170.5 | 81.5 | 0 | 0 | 115.1 | S6 | S6-Q8 VanDerWaalsContact C-N 3.3Š|
| 9 | Q | 59.3 | Low | 56.5 | Low | 184 Ų | 184 | 150.2 Ų | 150.2 | 86% | 0.86 | 82% | 0.818 | S | S | * | * | | | trans | -129.2 | 34.9 | 174.9 | -149.1 | 169.3 | -21.6 | 0 | 0 | 113.6 | | |
| 10 | C | 54.8 | Low | 55.8 | Low | 105 Ų | 105 | 148.2 Ų | 148.2 | 71% | 0.709 | 81% | 0.814 | S | S | * | * | | | trans | -94.7 | 76.9 | 155.1 | -77.2 | 0 | 0 | 0 | 0 | 109.2 | | |
| 11 | Q | 57.9 | Low | 55.4 | Low | 169 Ų | 169 | 146.6 Ų | 146.6 | 79% | 0.79 | 81% | 0.811 | S | S | * | * | | | trans | -133 | 107.1 | 155.1 | -78.8 | -80.5 | 43.8 | 0 | 0 | 107.3 | | |
| 12 | P | 58.1 | Low | 55.7 | Low | 105 Ų | 105 | 140.8 Ų | 140.8 | 68% | 0.682 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -61.4 | 142.4 | 166.4 | 25.4 | -30.4 | 0 | 0 | 0 | 108.7 | | |
| 13 | P | 56.2 | Low | 55.1 | Low | 115 Ų | 115 | 144.7 Ų | 144.7 | 75% | 0.747 | 80% | 0.796 | S | S | * | * | P | Polyproline II helix | trans | -57.9 | 134 | -178.8 | 22.5 | -31.5 | 0 | 0 | 0 | 109.7 | K15 | P13-K15 PolarHBondContact O-N 2.98Å; P13-K15 VanDerWaalsContact O-N 3.1Å |
| 14 | P | 63.7 | Low | 54.7 | Low | 125 Ų | 125 | 143.9 Ų | 143.9 | 81% | 0.812 | 79% | 0.791 | S | S | * | * | P | Polyproline II helix | trans | -60.8 | 120.5 | 178.6 | 21.6 | -28.9 | 0 | 0 | 0 | 108.6 | C16 | P14-C16 PolarHBondContact O-N 2.88Å; P14-C16 VanDerWaalsContact O-N 3.14Å |
| 15 | K | 55.9 | Low | 54 | Low | 198 Ų | 198 | 140.9 Ų | 140.9 | 86% | 0.861 | 79% | 0.785 | S | S | * | * | P | Polyproline II helix | trans | -49.1 | 121.5 | 177.9 | -67.6 | 173.4 | -178.6 | 172.7 | 0 | 109.2 | P13 T17 | P13-K15 PolarHBondContact O-N 2.98Å; P13-K15 VanDerWaalsContact O-N 3.1Å; K15-T17 PolarHBondContact O-N 3.13Å |
| 16 | C | 44.3 | Very low | 53 | Low | 131 Ų | 131 | 139.4 Ų | 139.4 | 89% | 0.885 | 78% | 0.782 | S | S | * | * | | | trans | -56.5 | 106.8 | 170.1 | -68.5 | 0 | 0 | 0 | 0 | 109 | P14 | P14-C16 PolarHBondContact O-N 2.88Å; P14-C16 VanDerWaalsContact O-N 3.14Å |
| 17 | T | 56.4 | Low | 52.4 | Low | 108 Ų | 108 | 144 Ų | 144 | 66% | 0.663 | 79% | 0.789 | S | S | * | * | | | trans | -81.1 | 129.6 | 163.7 | 42.8 | 0 | 0 | 0 | 0 | 107.6 | K15 K19 | K15-T17 PolarHBondContact O-N 3.13Å; T17-K19 PolarHBondContact O-N 3.13Å |
| 18 | P | 44.1 | Very low | 51.6 | Low | 121 Ų | 121 | 140.5 Ų | 140.5 | 79% | 0.786 | 78% | 0.781 | S | S | * | * | | | trans | -67.4 | 101.1 | 167.9 | 25.3 | -28.9 | 0 | 0 | 0 | 107.8 | C20 | P18-C20 PolarHBondContact O-N 3.25Å; P18-C20 VanDerWaalsContact C-N 3.33Å |
| 19 | K | 49 | Very low | 51.1 | Low | 194 Ų | 194 | 137.6 Ų | 137.6 | 84% | 0.843 | 78% | 0.778 | S | S | * | * | | | trans | -66 | 93.3 | 167.3 | -82.8 | 176.9 | 171.1 | 169.5 | 0 | 108.4 | T17 P21 | T17-K19 PolarHBondContact O-N 3.13Å; K19-P21 WeakPolarHBondContact O-CD 3.46Å |
| 20 | C | 42.8 | Very low | 51 | Low | 111 Ų | 111 | 134.4 Ų | 134.4 | 75% | 0.75 | 77% | 0.773 | S | S | * | * | | | trans | -64.7 | 124.5 | 159.7 | -73.8 | 0 | 0 | 0 | 0 | 108.6 | P18 | P18-C20 PolarHBondContact O-N 3.25Å; P18-C20 VanDerWaalsContact C-N 3.33Å |
| 21 | P | 46.8 | Very low | 50.7 | Low | 114 Ų | 114 | 139.1 Ų | 139.1 | 74% | 0.74 | 78% | 0.782 | S | S | * | * | | | trans | -73.5 | 135 | 173.6 | 26.6 | -28.3 | 0 | 0 | 0 | 110.3 | K19 K23 | K19-P21 WeakPolarHBondContact O-CD 3.46Å; P21-K23 PolarHBondContact O-N 3.26Å; P21-K23 VanDerWaalsContact O-N 3.13Å |
| 22 | P | 55.5 | Low | 50 | Low | 125 Ų | 125 | 137.1 Ų | 137.1 | 81% | 0.812 | 79% | 0.785 | S | S | * | * | | | trans | -81.5 | 93.1 | 174.5 | 32.3 | -29.5 | 0 | 0 | 0 | 108.4 | | |
| 23 | K | 47.6 | Very low | 49.6 | Very low | 177 Ų | 177 | 137.7 Ų | 137.7 | 77% | 0.77 | 79% | 0.789 | S | S | * | * | | | trans | -148.9 | 60.9 | 166.9 | -112.9 | 160.3 | -171.6 | 163.7 | 0 | 111.3 | P21 T25 | P21-K23 PolarHBondContact O-N 3.26Å; P21-K23 VanDerWaalsContact O-N 3.13Å; K23-T25 HydrophobicContact CG-CG2 4.38Å; K23-T25 PolarHBondContact O-N 2.96Å |
| 24 | C | 50.7 | Low | 49.8 | Very low | 128 Ų | 128 | 138.1 Ų | 138.1 | 87% | 0.865 | 79% | 0.792 | S | S | * | * | | | trans | -64.7 | 79.5 | 141.4 | -76.7 | 0 | 0 | 0 | 0 | 108.1 | | |
| 25 | T | 46.7 | Very low | 48.9 | Very low | 108 Ų | 108 | 141.2 Ų | 141.2 | 66% | 0.663 | 79% | 0.792 | S | S | * | * | | | trans | -105.3 | 79.7 | 155.4 | 46.1 | 0 | 0 | 0 | 0 | 106.8 | K23 K27 | K23-T25 HydrophobicContact CG-CG2 4.38Å; K23-T25 PolarHBondContact O-N 2.96Å; T25-K27 PolarHBondContact O-N 2.94Å |
| 26 | L | 42.3 | Very low | 48.5 | Very low | 153 Ų | 153 | 138.4 Ų | 138.4 | 80% | 0.801 | 80% | 0.796 | S | S | * | * | | | trans | -50 | 96.1 | 155.6 | -96.2 | 149.5 | 0 | 0 | 0 | 107.1 | C28 | L26-C28 PolarHBondContact O-N 3.14Š|
| 27 | K | 47.3 | Very low | 48.5 | Very low | 203 Ų | 203 | 137.2 Ų | 137.2 | 88% | 0.883 | 79% | 0.787 | S | S | * | * | | | trans | -78.7 | 79.1 | 172 | -158.9 | 160.3 | 172.2 | 177.2 | 0 | 106.3 | T25 | T25-K27 PolarHBondContact O-N 2.94Š|
| 28 | C | 43 | Very low | 48.5 | Very low | 94 Ų | 94 | 137.5 Ų | 137.5 | 64% | 0.635 | 79% | 0.79 | S | S | * | * | | | trans | -59.9 | 126.4 | 171.3 | -69 | 0 | 0 | 0 | 0 | 109.1 | L26 | L26-C28 PolarHBondContact O-N 3.14Š|
| 29 | P | 50.4 | Low | 48.6 | Very low | 122 Ų | 122 | 140.6 Ų | 140.6 | 79% | 0.792 | 80% | 0.795 | S | S | * | * | | | trans | -71.5 | 136.8 | 165.3 | -4.4 | 20.3 | 0 | 0 | 0 | 109.2 | | |
| 30 | P | 57.8 | Low | 48.1 | Very low | 116 Ų | 116 | 137.5 Ų | 137.5 | 75% | 0.753 | 80% | 0.796 | S | S | * | * | S | Bend | trans | -90.9 | 114.1 | -174.3 | 33.7 | -28.9 | 0 | 0 | 0 | 110.3 | | |
| 31 | K | 47.6 | Very low | 48.3 | Very low | 204 Ų | 204 | 137.6 Ų | 137.6 | 89% | 0.887 | 80% | 0.798 | S | S | * | * | | | trans | 159.6 | 91.3 | 146.7 | -89.7 | 156.4 | 179.7 | 169.8 | 0 | 109.5 | | |
| 32 | C | 43 | Very low | 48.4 | Very low | 128 Ų | 128 | 136.6 Ų | 136.6 | 87% | 0.865 | 80% | 0.799 | S | S | * | * | | | trans | -85.5 | 119.1 | 158.1 | -63.8 | 0 | 0 | 0 | 0 | 108 | | |
| 33 | P | 50 | Low | 48.1 | Very low | 116 Ų | 116 | 136.9 Ų | 136.9 | 75% | 0.753 | 80% | 0.801 | S | S | * | * | | | trans | -75.5 | 140.7 | 163.6 | 29.4 | -27.8 | 0 | 0 | 0 | 109.5 | K35 | P33-K35 VanDerWaalsContact O-N 3.13Å; P33-K35 PolarHBondContact O-N 3.11Å |
| 34 | P | 61.8 | Low | 47.9 | Very low | 125 Ų | 125 | 134.1 Ų | 134.1 | 81% | 0.812 | 80% | 0.802 | S | S | * | * | S | Bend | trans | -88.8 | 81.8 | -172.6 | 35 | -31.9 | 0 | 0 | 0 | 109.9 | | |
| 35 | K | 43.8 | Very low | 48.5 | Very low | 189 Ų | 189 | 133.7 Ų | 133.7 | 82% | 0.822 | 80% | 0.798 | S | S | * | * | | | trans | -166 | 96.9 | 163 | -122.5 | 135.9 | 178.7 | 161.5 | 0 | 110.6 | P33 P37 | P33-K35 VanDerWaalsContact O-N 3.13Å; P33-K35 PolarHBondContact O-N 3.11Å; K35-P37 WeakPolarHBondContact O-CD 3.49Å |
| 36 | C | 47.3 | Very low | 48.8 | Very low | 139 Ų | 139 | 133.8 Ų | 133.8 | 94% | 0.939 | 80% | 0.801 | S | S | * | * | | | trans | -94.4 | 115.7 | 154.2 | -67.9 | 0 | 0 | 0 | 0 | 108 | | |
| 37 | P | 44.8 | Very low | 49.2 | Very low | 107 Ų | 107 | 132.1 Ų | 132.1 | 70% | 0.695 | 80% | 0.799 | S | S | * | * | | | trans | -100.8 | 162.1 | 150.5 | 3.2 | 17.7 | 0 | 0 | 0 | 111.1 | K35 | K35-P37 WeakPolarHBondContact O-CD 3.49Š|
| 38 | P | 55.8 | Low | 49.7 | Very low | 113 Ų | 113 | 129.4 Ų | 129.4 | 73% | 0.734 | 80% | 0.799 | S | S | * | * | S | Bend | trans | -91.1 | 146 | -151 | 35.8 | -33.2 | 0 | 0 | 0 | 113 | | |
| 39 | Q | 47.6 | Very low | 50 | Low | 187 Ų | 187 | 130.1 Ų | 130.1 | 87% | 0.874 | 81% | 0.805 | S | S | * | * | | | trans | 70.4 | 99 | 167.4 | -57.1 | -178.3 | -67.6 | 0 | 0 | 117.3 | | |
| 40 | C | 36.6 | Very low | 49.9 | Very low | 129 Ų | 129 | 129.6 Ų | 129.6 | 87% | 0.872 | 80% | 0.804 | S | S | * | * | | | trans | -154.6 | 100 | 132.8 | -111.2 | 0 | 0 | 0 | 0 | 109.9 | | |
| 41 | S | 48.4 | Very low | 49.6 | Very low | 113 Ų | 113 | 130.2 Ų | 130.2 | 79% | 0.79 | 81% | 0.81 | S | S | * | * | | | trans | 41.5 | 98.7 | 143.9 | -47.2 | 0 | 0 | 0 | 0 | 120 | | |
| 42 | A | 48.2 | Very low | 49.9 | Very low | 92 Ų | 92 | 126.6 Ų | 126.6 | 76% | 0.76 | 81% | 0.809 | S | S | * | * | | | trans | 66.6 | 114.8 | 152 | 0 | 0 | 0 | 0 | 0 | 118.6 | | |
| 43 | P | 48.4 | Very low | 50 | Low | 131 Ų | 131 | 124.3 Ų | 124.3 | 85% | 0.851 | 81% | 0.807 | S | S | * | * | P | Polyproline II helix | trans | -73.1 | 141.3 | 170.7 | 25.2 | -26.2 | 0 | 0 | 0 | 112.6 | | |
| 44 | C | 44.6 | Very low | 50.1 | Low | 119 Ų | 119 | 124.6 Ų | 124.6 | 80% | 0.804 | 81% | 0.812 | S | S | * | * | P | Polyproline II helix | trans | -47.2 | 142.7 | 176.9 | -50.1 | 0 | 0 | 0 | 0 | 113.4 | | |
| 45 | P | 64 | Low | 49.6 | Very low | 120 Ų | 120 | 124 Ų | 124 | 78% | 0.779 | 81% | 0.811 | S | S | * | * | P | Polyproline II helix | trans | -68.7 | 146.4 | 177.3 | 27.9 | -33 | 0 | 0 | 0 | 112 | | |
| 46 | P | 52.3 | Low | 50.1 | Low | 110 Ų | 110 | 120.9 Ų | 120.9 | 71% | 0.714 | 81% | 0.813 | S | S | * | * | P | Polyproline II helix | trans | -70.6 | 157.2 | 179.3 | 28.9 | -33.8 | 0 | 0 | 0 | 112.6 | V48 | P46-V48 PolarHBondContact O-N 3.1Š|
| 47 | P | 50.3 | Low | 50.4 | Low | 117 Ų | 117 | 118.4 Ų | 118.4 | 76% | 0.76 | 81% | 0.811 | S | S | * | * | P | Polyproline II helix | trans | -64.1 | 120.9 | -178.1 | 25.4 | -32.7 | 0 | 0 | 0 | 111.3 | S49 | P47-S49 PolarHBondContact O-N 2.96Š|
| 48 | V | 58 | Low | 50.6 | Low | 146 Ų | 146 | 116.6 Ų | 116.6 | 89% | 0.885 | 81% | 0.812 | S | S | * | * | P | Polyproline II helix | trans | -57.6 | 118.6 | 171.5 | -69.5 | 0 | 0 | 0 | 0 | 109.9 | P46 | P46-V48 PolarHBondContact O-N 3.1Š|
| 49 | S | 49 | Very low | 50.3 | Low | 110 Ų | 110 | 117 Ų | 117 | 77% | 0.769 | 82% | 0.815 | S | S | * | * | | | trans | -149.3 | 126.3 | 166.3 | 28.4 | 0 | 0 | 0 | 0 | 111.8 | P47 | P47-S49 PolarHBondContact O-N 2.96Š|
| 50 | S | 49.3 | Very low | 50.4 | Low | 111 Ų | 111 | 114.3 Ų | 114.3 | 78% | 0.776 | 82% | 0.816 | S | S | * | * | | | trans | 76.7 | 72.7 | 161.4 | -156.5 | 0 | 0 | 0 | 0 | 117.4 | C52 | S50-C52 PolarHBondContact O-N 3.47Å; S50-C52 VanDerWaalsContact O-N 3.11Å |
| 51 | C | 51.6 | Low | 51 | Low | 129 Ų | 129 | 112.8 Ų | 112.8 | 87% | 0.872 | 81% | 0.807 | S | S | * | * | | | trans | -64.6 | 92.8 | 148.5 | 52.5 | 0 | 0 | 0 | 0 | 110.5 | | |
| 52 | C | 53.9 | Low | 51.6 | Low | 127 Ų | 127 | 112.7 Ų | 112.7 | 86% | 0.858 | 81% | 0.806 | S | S | * | * | | | trans | 175.7 | 110.2 | 147.3 | -112.8 | 0 | 0 | 0 | 0 | 110.6 | S50 | S50-C52 PolarHBondContact O-N 3.47Å; S50-C52 VanDerWaalsContact O-N 3.11Å |
| 53 | G | 45.3 | Very low | 52.1 | Low | 81 Ų | 81 | 117.6 Ų | 117.6 | 84% | 0.835 | 81% | 0.813 | S | S | * | * | | | trans | -179.9 | 108.5 | 173.6 | 0 | 0 | 0 | 0 | 0 | 109.8 | | |
| 54 | S | 51.3 | Low | 52.8 | Low | 121 Ų | 121 | 115.5 Ų | 115.5 | 85% | 0.846 | 82% | 0.816 | S | S | * | * | | | trans | -59.4 | 159.1 | -161 | -53.6 | 0 | 0 | 0 | 0 | 117.1 | | |
| 55 | S | 51.5 | Low | 53.5 | Low | 114 Ų | 114 | 113.5 Ų | 113.5 | 80% | 0.797 | 82% | 0.816 | S | S | * | * | | | trans | 81.6 | 92.9 | 165.8 | -73.5 | 0 | 0 | 0 | 0 | 116.9 | | |
| 56 | S | 54.6 | Low | 53.2 | Low | 122 Ų | 122 | 112 Ų | 112 | 85% | 0.853 | 82% | 0.821 | S | S | * | * | S | Bend | | 176.5 | 101.5 | 105.1 | -69.1 | 0 | 0 | 0 | 0 | 110 | | |
| 57 | G | 53.5 | Low | 53.4 | Low | 88 Ų | 88 | 112.6 Ų | 112.6 | 91% | 0.907 | 83% | 0.827 | S | S | * | * | | | trans | 59.9 | 107.1 | 151.7 | 0 | 0 | 0 | 0 | 0 | 118.5 | | |
| 58 | G | 49 | Very low | 54 | Low | 69 Ų | 69 | 112.7 Ų | 112.7 | 71% | 0.711 | 83% | 0.829 | S | S | * | * | | | trans | 162.2 | 91.7 | 160.5 | 0 | 0 | 0 | 0 | 0 | 112.3 | C60 | G58-C60 PolarHBondContact O-N 3.46Š|
| 59 | C | 49 | Very low | 53.8 | Low | 120 Ų | 120 | 113 Ų | 113 | 81% | 0.811 | 83% | 0.825 | S | S | * | * | | | trans | -60.9 | 111.8 | 162.6 | 42.7 | 0 | 0 | 0 | 0 | 109.2 | S61 | C59-S61 PolarHBondContact O-N 3.49Š|
| 60 | C | 49.5 | Very low | 53.9 | Low | 131 Ų | 131 | 113.6 Ų | 113.6 | 89% | 0.885 | 83% | 0.829 | S | S | * | * | | | trans | -77 | 76 | 158.6 | -66.7 | 0 | 0 | 0 | 0 | 107.9 | G58 S62 | G58-C60 PolarHBondContact O-N 3.46Å; C60-S62 PolarHBondContact O-N 3.19Å |
| 61 | S | 49.3 | Very low | 54.4 | Low | 97 Ų | 97 | 116 Ų | 116 | 68% | 0.678 | 83% | 0.828 | S | S | * | * | | | trans | -78.9 | 109.1 | 152.5 | -65.7 | 0 | 0 | 0 | 0 | 106.1 | C59 E63 | C59-S61 PolarHBondContact O-N 3.49Å; S61-E63 PolarHBondContact O-N 3.02Å |
| 62 | S | 60.2 | Low | 54.6 | Low | 111 Ų | 111 | 118.8 Ų | 118.8 | 78% | 0.776 | 83% | 0.828 | S | S | * | * | S | Bend | trans | -46.5 | 136.5 | 159.2 | -57.8 | 0 | 0 | 0 | 0 | 109.2 | C60 | C60-S62 PolarHBondContact O-N 3.19Š|
| 63 | E | 60.8 | Low | 54.6 | Low | 195 Ų | 195 | 124 Ų | 124 | 91% | 0.911 | 83% | 0.829 | S | S | * | * | S | Bend | trans | 72.7 | 100.1 | -178 | -66.9 | -179.1 | 80.2 | 0 | 0 | 117 | S61 | S61-E63 PolarHBondContact O-N 3.02Š|
| 64 | G | 62.8 | Low | 55.2 | Low | 87 Ų | 87 | 125.3 Ų | 125.3 | 90% | 0.897 | 82% | 0.823 | S | S | * | * | | | trans | 99.6 | 95 | 152.3 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 65 | G | 59.2 | Low | 55.4 | Low | 78 Ų | 78 | 130.2 Ų | 130.2 | 80% | 0.804 | 82% | 0.823 | S | S | * | * | | | trans | 173.8 | 92.4 | 167.3 | 0 | 0 | 0 | 0 | 0 | 112.8 | C67 | G65-C67 PolarHBondContact O-N 3.4Š|
| 66 | G | 57.8 | Low | 55.5 | Low | 87 Ų | 87 | 137.2 Ų | 137.2 | 90% | 0.897 | 83% | 0.832 | S | S | * | * | | | trans | -57.9 | 127.8 | 179.7 | 0 | 0 | 0 | 0 | 0 | 112.7 | | |
| 67 | C | 56.6 | Low | 55.5 | Low | 123 Ų | 123 | 135.4 Ų | 135.4 | 83% | 0.831 | 82% | 0.819 | S | S | * | * | | | trans | -79.9 | 122.7 | 169.5 | 53.1 | 0 | 0 | 0 | 0 | 110.1 | G65 | G65-C67 PolarHBondContact O-N 3.4Š|
| 68 | C | 61.5 | Low | 55.6 | Low | 119 Ų | 119 | 139.1 Ų | 139.1 | 80% | 0.804 | 82% | 0.817 | S | S | * | * | S | Bend | trans | 19.4 | 112.2 | 148.8 | -53.5 | 0 | 0 | 0 | 0 | 117.6 | | |
| 69 | L | 54.3 | Low | 55.6 | Low | 153 Ų | 153 | 147.9 Ų | 147.9 | 80% | 0.801 | 83% | 0.829 | S | S | * | * | | | | 169 | 84.9 | 128.6 | -86.3 | 175.3 | 0 | 0 | 0 | 109.3 | | |
| 70 | S | 50.8 | Low | 55.8 | Low | 122 Ų | 122 | 153.5 Ų | 153.5 | 85% | 0.853 | 83% | 0.833 | S | S | * | * | | | trans | -151.1 | 91 | 158.2 | -78.2 | 0 | 0 | 0 | 0 | 109 | H72 | S70-H72 PolarHBondContact O-N 2.98Š|
| 71 | H | 59.6 | Low | 55.7 | Low | 162 Ų | 162 | 158.7 Ų | 158.7 | 75% | 0.75 | 83% | 0.834 | S | S | * | * | | | trans | -52.3 | 119.6 | 160.2 | -63.7 | -90.5 | 0 | 0 | 0 | 108.3 | | |
| 72 | H | 57.1 | Low | 56.3 | Low | 188 Ų | 188 | 159.1 Ų | 159.1 | 87% | 0.87 | 83% | 0.834 | S | S | * | * | | | trans | 167.3 | 88.4 | 146.2 | -86.9 | -58.7 | 0 | 0 | 0 | 112.4 | S70 | S70-H72 PolarHBondContact O-N 2.98Š|
| 73 | R | 52.4 | Low | 55.4 | Low | 236 Ų | 236 | 162 Ų | 162 | 89% | 0.891 | 84% | 0.835 | S | S | * | * | | | | 169.7 | 126.8 | 118.7 | -98.3 | -79.1 | -169 | -157.5 | -1.2 | 110.6 | | |
| 74 | P | 57.5 | Low | 54.9 | Low | 108 Ų | 108 | 157.4 Ų | 157.4 | 70% | 0.701 | 83% | 0.825 | S | S | * | * | | | trans | -87.3 | 148.5 | -175.9 | 31.9 | -27.8 | 0 | 0 | 0 | 113.1 | | |
| 75 | R | 56.8 | Low | 54 | Low | 224 Ų | 224 | 158 Ų | 158 | 85% | 0.845 | 82% | 0.815 | S | S | * | * | | | trans | 27.6 | 116.7 | 150.8 | -64.7 | -157.9 | -172.6 | -101.1 | 5.6 | 118.4 | | |
| 76 | R | 53.3 | Low | 53.8 | Low | 262 Ų | 262 | 159.9 Ų | 159.9 | 99% | 0.989 | 82% | 0.816 | S | S | * | * | | | trans | -101.8 | 63.8 | 156.8 | -96.7 | -173.1 | 176 | 170.8 | 0.7 | 111.9 | | |
| 77 | S | 54.3 | Low | 52.9 | Low | 83 Ų | 83 | 160.9 Ų | 160.9 | 58% | 0.58 | 81% | 0.808 | S | S | * | * | | | trans | -107 | 69.4 | 165.3 | 54.6 | 0 | 0 | 0 | 0 | 109.1 | | |
| 78 | L | 56.5 | Low | 52.2 | Low | 167 Ų | 167 | 160.8 Ų | 160.8 | 87% | 0.874 | 81% | 0.807 | S | S | * | * | | | trans | -171.6 | 37.8 | 175.6 | -106.9 | 172 | 0 | 0 | 0 | 116.2 | | |
| 79 | R | 48.3 | Very low | 51.6 | Low | 252 Ų | 252 | 158.7 Ų | 158.7 | 95% | 0.951 | 81% | 0.806 | S | S | * | * | | | trans | -129.6 | 91.6 | 162.9 | -73.7 | -154.8 | -175.4 | -171.8 | 4.8 | 112.4 | | |
| 80 | R | 53.1 | Low | 51.4 | Low | 239 Ų | 239 | 157.3 Ų | 157.3 | 90% | 0.902 | 81% | 0.809 | S | S | * | * | | | trans | -45.7 | 133 | 158.3 | -61.6 | -122.9 | -113.1 | -106.2 | 5.3 | 110.7 | | |
| 81 | R | 47.9 | Very low | 51 | Low | 240 Ų | 240 | 155.1 Ų | 155.1 | 91% | 0.906 | 81% | 0.806 | S | S | * | * | | | | -161.8 | 140.1 | 128.7 | -137.9 | 104.1 | 110.9 | 163.9 | 3.1 | 111.1 | | |
| 82 | P | 62 | Low | 50.9 | Low | 105 Ų | 105 | 153.6 Ų | 153.6 | 68% | 0.682 | 81% | 0.813 | S | S | * | * | | | trans | -98 | -173.9 | -168.3 | 39.4 | -29.1 | 0 | 0 | 0 | 112.5 | | |
| 83 | Q | 41.1 | Very low | 50.5 | Low | 172 Ų | 172 | 148.2 Ų | 148.2 | 80% | 0.804 | 81% | 0.809 | S | S | * | * | | | trans | 103.7 | 100.8 | 167.6 | -63.1 | -170.4 | -80.3 | 0 | 0 | 113.5 | | |
| 84 | S | 50.9 | Low | 50.1 | Low | 99 Ų | 99 | 144.8 Ų | 144.8 | 69% | 0.692 | 80% | 0.803 | S | S | * | * | | | | 62.9 | 125.6 | 91.6 | 72.6 | 0 | 0 | 0 | 0 | 110.6 | | |
| 85 | S | 42.4 | Very low | 49.8 | Very low | 99 Ų | 99 | 146.4 Ų | 146.4 | 69% | 0.692 | 80% | 0.802 | S | S | * | * | | | | -173.5 | 151.9 | 53.4 | 39.8 | 0 | 0 | 0 | 0 | 110 | | |
| 86 | S | 54.9 | Low | 49.4 | Very low | 117 Ų | 117 | 141.7 Ų | 141.7 | 82% | 0.818 | 80% | 0.803 | S | S | * | * | | | trans | -52.9 | 127.9 | 166.6 | 47.5 | 0 | 0 | 0 | 0 | 114.1 | | |
| 87 | C | 39 | Very low | 49.4 | Very low | 109 Ų | 109 | 133.2 Ų | 133.2 | 74% | 0.736 | 80% | 0.797 | S | S | * | * | | | trans | 169 | 135.3 | 152 | 50.3 | 0 | 0 | 0 | 0 | 107.7 | | |
| 88 | C | 42.6 | Very low | 49.3 | Very low | 120 Ų | 120 | 133 Ų | 133 | 81% | 0.811 | 81% | 0.808 | S | S | * | * | | | cis | -150.6 | 145.4 | 1.2 | -82.4 | 0 | 0 | 0 | 0 | 106.9 | | |
| 89 | G | 49.5 | Very low | 49.3 | Very low | 76 Ų | 76 | 131 Ų | 131 | 78% | 0.784 | 81% | 0.808 | S | S | * | * | | | trans | -69.8 | 134.1 | 161.5 | 0 | 0 | 0 | 0 | 0 | 110.1 | | |
| 90 | S | 49 | Very low | 49.2 | Very low | 124 Ų | 124 | 122 Ų | 122 | 87% | 0.867 | 79% | 0.794 | S | S | * | * | | | trans | -160.2 | 92 | 150.7 | -77.1 | 0 | 0 | 0 | 0 | 106.4 | | |
| 91 | G | 43.9 | Very low | 48.8 | Very low | 76 Ų | 76 | 116.1 Ų | 116.1 | 78% | 0.784 | 79% | 0.788 | S | S | * | * | | | trans | -72.3 | 140.9 | 175.6 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 92 | S | 55.6 | Low | 48.7 | Very low | 129 Ų | 129 | 110.3 Ų | 110.3 | 90% | 0.902 | 78% | 0.783 | S | S | * | * | | | trans | -176.1 | 118.9 | 140.5 | 28.1 | 0 | 0 | 0 | 0 | 107.9 | | |
| 93 | G | 50.1 | Low | 48.2 | Very low | 76 Ų | 76 | 113.9 Ų | 113.9 | 78% | 0.784 | 79% | 0.79 | S | S | * | * | | | trans | 142.5 | 66.1 | 179.1 | 0 | 0 | 0 | 0 | 0 | 111.5 | Q95 | G93-Q95 PolarHBondContact O-N 3.08Å; G93-Q95 VanDerWaalsContact O-N 3.08Å |
| 94 | Q | 44.3 | Very low | 48.7 | Very low | 164 Ų | 164 | 111 Ų | 111 | 77% | 0.766 | 79% | 0.789 | S | S | * | * | | | trans | -58.3 | 110.8 | 178.1 | -74.8 | -98.4 | 83.3 | 0 | 0 | 110.8 | | |
| 95 | Q | 49.8 | Very low | 49.2 | Very low | 142 Ų | 142 | 112.3 Ų | 112.3 | 66% | 0.664 | 80% | 0.798 | S | S | * | * | | | trans | 43.1 | 109.7 | 133.4 | 37.7 | 178.6 | -3.7 | 0 | 0 | 117.8 | G93 | G93-Q95 PolarHBondContact O-N 3.08Å; G93-Q95 VanDerWaalsContact O-N 3.08Å |
| 96 | S | 48.8 | Very low | 49.6 | Very low | 124 Ų | 124 | 111.4 Ų | 111.4 | 87% | 0.867 | 81% | 0.805 | S | S | * | * | | | | 171.2 | 133.3 | 106.7 | -75.3 | 0 | 0 | 0 | 0 | 111.3 | | |
| 97 | G | 54.1 | Low | 49.6 | Very low | 85 Ų | 85 | 109.5 Ų | 109.5 | 88% | 0.876 | 80% | 0.804 | S | S | * | * | | | trans | 99.1 | 105.4 | 149 | 0 | 0 | 0 | 0 | 0 | 117 | | |
| 98 | G | 52.2 | Low | 50.6 | Low | 79 Ų | 79 | 110.5 Ų | 110.5 | 81% | 0.814 | 81% | 0.812 | S | S | * | * | | | trans | 123.7 | 87.3 | 150.7 | 0 | 0 | 0 | 0 | 0 | 115 | G100 | G98-G100 VanDerWaalsContact C-N 3.34Å; G98-G100 PolarHBondContact O-N 3.26Å |
| 99 | S | 55.7 | Low | 51.1 | Low | 124 Ų | 124 | 108 Ų | 108 | 87% | 0.867 | 81% | 0.806 | S | S | * | * | | | trans | -72.7 | 85.2 | 167.7 | 54.8 | 0 | 0 | 0 | 0 | 110.5 | | |
| 100 | G | 47.3 | Very low | 51.3 | Low | 64 Ų | 64 | 110.7 Ų | 110.7 | 66% | 0.66 | 81% | 0.812 | S | S | * | * | | | trans | -93.3 | 109.6 | 168.9 | 0 | 0 | 0 | 0 | 0 | 110.4 | G98 C102 | G98-G100 VanDerWaalsContact C-N 3.34Å; G98-G100 PolarHBondContact O-N 3.26Å; G100-C102 PolarHBondContact O-N 3.07Å |
| 101 | C | 43.3 | Very low | 51.3 | Low | 114 Ų | 114 | 110.6 Ų | 110.6 | 77% | 0.77 | 81% | 0.81 | S | S | * | * | | | trans | -75.2 | 91 | 178.5 | -45.4 | 0 | 0 | 0 | 0 | 110 | H103 | C101-H103 PolarHBondContact O-N 3.29Š|
| 102 | C | 47.3 | Very low | 51.5 | Low | 119 Ų | 119 | 115.9 Ų | 115.9 | 80% | 0.804 | 81% | 0.814 | S | S | * | * | | | trans | -82.3 | 100.6 | 168.7 | -67.2 | 0 | 0 | 0 | 0 | 109.4 | G100 S104 | G100-C102 PolarHBondContact O-N 3.07Å; C102-S104 PolarHBondContact O-N 3.24Å |
| 103 | H | 50 | Low | 51.2 | Low | 179 Ų | 179 | 114.7 Ų | 114.7 | 83% | 0.829 | 81% | 0.805 | S | S | * | * | | | trans | -70.4 | 104.5 | 160 | -77.9 | -160 | 0 | 0 | 0 | 108.5 | C101 | C101-H103 PolarHBondContact O-N 3.29Š|
| 104 | S | 53 | Low | 51.4 | Low | 111 Ų | 111 | 116.6 Ų | 116.6 | 78% | 0.776 | 81% | 0.807 | S | S | * | * | | | trans | -131.1 | 98.9 | 161.4 | -69 | 0 | 0 | 0 | 0 | 108.7 | C102 | C102-S104 PolarHBondContact O-N 3.24Š|
| 105 | S | 59.6 | Low | 51.6 | Low | 127 Ų | 127 | 112.7 Ų | 112.7 | 89% | 0.888 | 81% | 0.81 | S | S | * | * | | | trans | -62.5 | 137.5 | 167.6 | -50.6 | 0 | 0 | 0 | 0 | 110.5 | | |
| 106 | G | 52.5 | Low | 51.6 | Low | 81 Ų | 81 | 109.4 Ų | 109.4 | 84% | 0.835 | 81% | 0.814 | S | S | * | * | | | trans | 109.6 | 130.8 | 168.2 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 107 | G | 54.6 | Low | 51.5 | Low | 77 Ų | 77 | 109.9 Ų | 109.9 | 79% | 0.794 | 82% | 0.816 | S | S | * | * | | | cis | -165.5 | 156.2 | 6.5 | 0 | 0 | 0 | 0 | 0 | 108.4 | | |
| 108 | S | 60.2 | Low | 51.3 | Low | 129 Ų | 129 | 115.5 Ų | 115.5 | 90% | 0.902 | 84% | 0.84 | S | S | * | * | | | trans | -52.3 | 140 | 173.1 | 51 | 0 | 0 | 0 | 0 | 113.1 | | |
| 109 | G | 53.3 | Low | 51.3 | Low | 68 Ų | 68 | 117.3 Ų | 117.3 | 70% | 0.701 | 84% | 0.841 | S | S | * | * | | | trans | -177.4 | 52.8 | 169.1 | 0 | 0 | 0 | 0 | 0 | 114.2 | C111 | G109-C111 PolarHBondContact O-N 3.25Š|
| 110 | C | 51.8 | Low | 51 | Low | 133 Ų | 133 | 116.9 Ų | 116.9 | 90% | 0.899 | 84% | 0.84 | S | S | * | * | | | trans | -79.7 | 95.3 | 160.8 | -28.6 | 0 | 0 | 0 | 0 | 107.2 | | |
| 111 | C | 49.3 | Very low | 51.2 | Low | 122 Ų | 122 | 119.9 Ų | 119.9 | 82% | 0.824 | 85% | 0.85 | S | S | * | * | | | trans | -121 | 115.3 | 165.2 | -71.4 | 0 | 0 | 0 | 0 | 109.1 | G109 | G109-C111 PolarHBondContact O-N 3.25Š|
| 112 | H | 49 | Very low | 51.7 | Low | 187 Ų | 187 | 120.2 Ų | 120.2 | 87% | 0.866 | 85% | 0.854 | S | S | * | * | | | trans | -43.5 | 151.5 | 162.5 | -71.8 | 91.8 | 0 | 0 | 0 | 112.8 | | |
| 113 | S | 48.8 | Very low | 52 | Low | 103 Ų | 103 | 120.3 Ų | 120.3 | 72% | 0.72 | 86% | 0.857 | S | S | * | * | | | trans | 135 | 110.5 | 134 | -163.1 | 0 | 0 | 0 | 0 | 112.3 | | |
| 114 | S | 53.9 | Low | 52.1 | Low | 117 Ų | 117 | 116.4 Ų | 116.4 | 82% | 0.818 | 86% | 0.859 | S | S | * | * | | | trans | 58.3 | 112.4 | 133.1 | -38 | 0 | 0 | 0 | 0 | 119.3 | | |
| 115 | G | 50.3 | Low | 52 | Low | 82 Ų | 82 | 116.8 Ų | 116.8 | 85% | 0.845 | 87% | 0.865 | S | S | * | * | | | trans | 153.9 | 104.9 | 148.4 | 0 | 0 | 0 | 0 | 0 | 116.4 | | |
| 116 | G | 49.1 | Very low | 51.4 | Low | 72 Ų | 72 | 116 Ų | 116 | 74% | 0.742 | 86% | 0.863 | S | S | * | * | | | trans | 94.4 | 89.4 | 141.9 | 0 | 0 | 0 | 0 | 0 | 117.1 | | |
| 117 | C | 46.4 | Very low | 51.3 | Low | 135 Ų | 135 | 118.9 Ų | 118.9 | 91% | 0.912 | 87% | 0.866 | S | S | * | * | | | trans | -67.6 | 119.1 | 143 | -59.2 | 0 | 0 | 0 | 0 | 108 | | |
| 118 | C | 49.7 | Very low | 51.1 | Low | 202 Ų | 202 | 122.7 Ų | 122.7 | 100% | 1.365 | 87% | 0.872 | S | S | * | * | | | trans | -145.6 | 0 | 154.3 | -55.7 | 0 | 0 | 0 | 0 | 107.2 | | |