| 1 | M | 54.4 | Low | 49.2 | Very low | 244 Ų | 244 | 160 Ų | 160 | 100% | 1.202 | 86% | 0.861 | S | S | * | * | | | | 0 | 114.1 | 0 | -65.2 | 172.7 | -178.6 | 0 | 0 | 105.6 | | |
| 2 | M | 43.9 | Very low | 49.3 | Very low | 189 Ų | 189 | 154.8 Ų | 154.8 | 93% | 0.931 | 85% | 0.847 | S | S | * | * | | | trans | -72.1 | 130.4 | 175.9 | -98.7 | 91.1 | -177.1 | 0 | 0 | 109.1 | | |
| 3 | E | 48.4 | Very low | 50 | Low | 202 Ų | 202 | 150.9 Ų | 150.9 | 94% | 0.944 | 84% | 0.837 | S | S | * | * | | | trans | -108.7 | 119.5 | 155.8 | -86.7 | 176.3 | 84.8 | 0 | 0 | 107.7 | | |
| 4 | N | 51.6 | Low | 50.2 | Low | 153 Ų | 153 | 152.5 Ų | 152.5 | 82% | 0.818 | 84% | 0.835 | S | S | * | * | | | trans | -95.9 | 137.5 | -165.3 | -159.6 | 20.3 | 0 | 0 | 0 | 109.7 | | |
| 5 | S | 54.2 | Low | 50.5 | Low | 93 Ų | 93 | 155.3 Ų | 155.3 | 65% | 0.65 | 84% | 0.836 | S | S | * | * | | | trans | -62 | 147.6 | -178.3 | -59.8 | 0 | 0 | 0 | 0 | 112.8 | E7 | S5-E7 PolarHBondContact O-N 2.91Š|
| 6 | K | 56.5 | Low | 51.1 | Low | 200 Ų | 200 | 153 Ų | 153 | 87% | 0.87 | 84% | 0.835 | S | S | * | * | | | trans | -59 | 115.9 | 175 | 176.2 | 177.8 | 178.2 | 176 | 0 | 112.1 | | |
| 7 | E | 57.3 | Low | 51.7 | Low | 170 Ų | 170 | 155.3 Ų | 155.3 | 79% | 0.794 | 84% | 0.835 | S | S | * | * | | | trans | -149.9 | 111.7 | 156.5 | 54.9 | -157.4 | 109.8 | 0 | 0 | 110.5 | S5 | S5-E7 PolarHBondContact O-N 2.91Š|
| 8 | E | 48.3 | Very low | 52.1 | Low | 187 Ų | 187 | 152.5 Ų | 152.5 | 87% | 0.874 | 83% | 0.83 | S | S | * | * | | | trans | -85.6 | 125 | 178.7 | -70.7 | -92.7 | 116.9 | 0 | 0 | 109.6 | | |
| 9 | G | 39.8 | Very low | 52.5 | Low | 77 Ų | 77 | 150.9 Ų | 150.9 | 79% | 0.794 | 83% | 0.831 | S | S | * | * | | | trans | 76.5 | 93 | 137.1 | 0 | 0 | 0 | 0 | 0 | 118.6 | | |
| 10 | T | 41.3 | Very low | 52.5 | Low | 136 Ų | 136 | 146.9 Ų | 146.9 | 83% | 0.834 | 83% | 0.826 | S | S | * | * | | | trans | -83.2 | 152.1 | 154.2 | 75 | 0 | 0 | 0 | 0 | 110.6 | | |
| 11 | S | 45 | Very low | 52.6 | Low | 109 Ų | 109 | 144.1 Ų | 144.1 | 76% | 0.762 | 82% | 0.816 | S | S | * | * | | | trans | 80.5 | 135.9 | 159.2 | -165.8 | 0 | 0 | 0 | 0 | 115.8 | | |
| 12 | S | 51.3 | Low | 53 | Low | 98 Ų | 98 | 138.4 Ų | 138.4 | 69% | 0.685 | 80% | 0.8 | S | S | * | * | | | cis | -168 | 154.9 | 9.8 | -114.3 | 0 | 0 | 0 | 0 | 110.4 | | |
| 13 | S | 57.8 | Low | 54 | Low | 104 Ų | 104 | 139.3 Ų | 139.3 | 73% | 0.727 | 79% | 0.793 | S | S | * | * | | | trans | 82 | 129.3 | 134.2 | -68.8 | 0 | 0 | 0 | 0 | 124 | | |
| 14 | E | 52.7 | Low | 54.7 | Low | 173 Ų | 173 | 134.2 Ų | 134.2 | 81% | 0.808 | 78% | 0.78 | S | S | * | * | | | trans | 74.2 | 95.4 | 146.3 | -30.4 | -141.8 | 108 | 0 | 0 | 120.3 | | |
| 15 | K | 55.1 | Low | 55.3 | Low | 195 Ų | 195 | 136.9 Ų | 136.9 | 85% | 0.848 | 78% | 0.784 | S | S | * | * | | | trans | -146.3 | 79.9 | 139.5 | -63.9 | -165.4 | 172.7 | -174.4 | 0 | 110.7 | K17 | K15-K17 PolarHBondContact O-N 3.39Š|
| 16 | S | 59.6 | Low | 56.2 | Low | 118 Ų | 118 | 142.8 Ų | 142.8 | 83% | 0.825 | 79% | 0.792 | S | S | * | * | | | trans | -66.1 | 119.7 | 157.2 | 31.9 | 0 | 0 | 0 | 0 | 108.4 | | |
| 17 | K | 61.1 | Low | 57.1 | Low | 192 Ų | 192 | 142.8 Ų | 142.8 | 84% | 0.835 | 79% | 0.792 | S | S | * | * | | | trans | -107.5 | 118.7 | 163 | -74.3 | -173.2 | 176.8 | -178.4 | 0 | 108.6 | K15 | K15-K17 PolarHBondContact O-N 3.39Š|
| 18 | S | 60.1 | Low | 57.3 | Low | 105 Ų | 105 | 140.3 Ų | 140.3 | 73% | 0.734 | 79% | 0.791 | S | S | * | * | | | trans | -47.5 | 132.2 | -175.4 | 47.5 | 0 | 0 | 0 | 0 | 116.1 | G20 | S18-G20 PolarHBondContact O-N 3.47Š|
| 19 | S | 58.3 | Low | 58.2 | Low | 122 Ų | 122 | 137 Ų | 137 | 85% | 0.853 | 79% | 0.788 | S | S | * | * | | | | 15.8 | 100.7 | 126.9 | 42.8 | 0 | 0 | 0 | 0 | 117.5 | | |
| 20 | G | 52.4 | Low | 59.4 | Low | 70 Ų | 70 | 140.2 Ų | 140.2 | 72% | 0.722 | 79% | 0.786 | S | S | * | * | | | trans | -135.4 | 54.7 | 161.3 | 0 | 0 | 0 | 0 | 0 | 110.6 | S18 S22 | S18-G20 PolarHBondContact O-N 3.47Å; G20-S22 VanDerWaalsContact C-N 3.28Å; G20-S22 PolarHBondContact O-N 3.34Å |
| 21 | S | 55.8 | Low | 59.8 | Low | 90 Ų | 90 | 138.9 Ų | 138.9 | 63% | 0.629 | 78% | 0.777 | S | S | * | * | | | trans | -66.2 | 96.4 | 165.3 | -175.3 | 0 | 0 | 0 | 0 | 106.4 | R23 | S21-R23 PolarHBondContact O-N 3.28Å; S21-R23 WeakPolarHBondContact OG-CG 3.46Å |
| 22 | S | 61.5 | Low | 60.7 | Low | 124 Ų | 124 | 139.6 Ų | 139.6 | 87% | 0.867 | 78% | 0.777 | S | S | * | * | | | trans | -64.7 | 74 | 169.2 | -69.7 | 0 | 0 | 0 | 0 | 108.4 | G20 S24 | G20-S22 VanDerWaalsContact C-N 3.28Å; G20-S22 PolarHBondContact O-N 3.34Å; S22-S24 VanDerWaalsContact C-N 3.33Å; S22-S24 PolarHBondContact O-N 3.33Å |
| 23 | R | 66.3 | Low | 61.7 | Low | 208 Ų | 208 | 143.5 Ų | 143.5 | 79% | 0.785 | 78% | 0.782 | S | S | * | * | | | trans | -69.3 | 98.7 | 170.2 | -66.3 | -179.5 | -178.1 | 158.1 | -2.1 | 105.3 | S21 K25 | S21-R23 PolarHBondContact O-N 3.28Å; S21-R23 WeakPolarHBondContact OG-CG 3.46Å; R23-K25 PolarHBondContact O-N 3.28Å |
| 24 | S | 63.5 | Low | 61.6 | Low | 94 Ų | 94 | 148.1 Ų | 148.1 | 66% | 0.657 | 79% | 0.785 | S | S | * | * | | | trans | -48.5 | 102.6 | 170.3 | -171.4 | 0 | 0 | 0 | 0 | 108.1 | S22 R26 | S22-S24 VanDerWaalsContact C-N 3.33Å; S22-S24 PolarHBondContact O-N 3.33Å; S24-R26 PolarHBondContact O-N 3.05Å |
| 25 | K | 63.9 | Low | 61.9 | Low | 210 Ų | 210 | 145.5 Ų | 145.5 | 91% | 0.913 | 78% | 0.78 | S | S | * | * | | | trans | -74 | 69.5 | 171.9 | -73.3 | -177.4 | 179.1 | 171.6 | 0 | 107.7 | R23 | R23-K25 PolarHBondContact O-N 3.28Š|
| 26 | R | 71.7 | Confident | 61.5 | Low | 217 Ų | 217 | 143.9 Ų | 143.9 | 82% | 0.819 | 78% | 0.776 | S | S | * | * | | | trans | -109.9 | 109.5 | 161.4 | -73.5 | -173.4 | -179.1 | 158.4 | 1 | 107.2 | S24 | S24-R26 PolarHBondContact O-N 3.05Š|
| 27 | K | 76.7 | Confident | 61.1 | Low | 199 Ų | 199 | 143.7 Ų | 143.7 | 87% | 0.865 | 77% | 0.774 | S | S | * | * | | | trans | -62.6 | 128.3 | 166.3 | -65.8 | -174.9 | 175 | -172.9 | 0 | 107.1 | S29 | K27-S29 PolarHBondContact O-N 3Š|
| 28 | P | 60.6 | Low | 60.5 | Low | 119 Ų | 119 | 141.6 Ų | 141.6 | 77% | 0.773 | 77% | 0.772 | S | S | * | * | | | trans | -65.9 | 127.9 | 160.1 | 27.2 | -29 | 0 | 0 | 0 | 107.4 | I30 | P28-I30 PolarHBondContact O-N 2.72Å; P28-I30 VanDerWaalsContact O-N 3.16Å |
| 29 | S | 66.9 | Low | 60 | Low | 116 Ų | 116 | 142.9 Ų | 142.9 | 81% | 0.811 | 77% | 0.771 | S | S | * | * | | | trans | -77.5 | 96.7 | 174 | -179 | 0 | 0 | 0 | 0 | 108.2 | K27 | K27-S29 PolarHBondContact O-N 3Š|
| 30 | I | 65.2 | Low | 59.3 | Low | 145 Ų | 145 | 145.5 Ų | 145.5 | 74% | 0.744 | 77% | 0.77 | S | S | * | * | | | trans | -93 | 117.2 | 168 | -161.4 | 97.8 | 0 | 0 | 0 | 108.1 | P28 | P28-I30 PolarHBondContact O-N 2.72Å; P28-I30 VanDerWaalsContact O-N 3.16Å |
| 31 | V | 50.7 | Low | 58.9 | Low | 109 Ų | 109 | 151.1 Ų | 151.1 | 66% | 0.661 | 77% | 0.774 | S | S | * | * | | | trans | -135.1 | 89.5 | 166.1 | -178.3 | 0 | 0 | 0 | 0 | 107.2 | K33 | V31-K33 HydrophobicContact CG1-CG 4.03Š|
| 32 | T | 63.3 | Low | 58.6 | Low | 123 Ų | 123 | 151 Ų | 151 | 76% | 0.755 | 77% | 0.771 | S | S | * | * | | | trans | -94.2 | 106 | 163.6 | -18.5 | 0 | 0 | 0 | 0 | 106.3 | | |
| 33 | K | 73.2 | Confident | 57.8 | Low | 181 Ų | 181 | 152.2 Ų | 152.2 | 79% | 0.787 | 77% | 0.767 | S | S | * | * | | | trans | -82.8 | 116.4 | 164.4 | -65.1 | -142.9 | -179.5 | -170.2 | 0 | 107 | V31 | V31-K33 HydrophobicContact CG1-CG 4.03Š|
| 34 | Y | 54.3 | Low | 56.5 | Low | 200 Ų | 200 | 149.2 Ų | 149.2 | 78% | 0.784 | 77% | 0.767 | S | S | * | * | | | trans | -70.3 | 123 | 169.4 | -143.2 | -104.4 | 0 | 0 | 0 | 107.2 | E36 | Y34-E36 HydrophobicContact CD1-CG 3.83Å; Y34-E36 HydrophobicContact CE1-CG 3.75Å |
| 35 | V | 60.1 | Low | 55.7 | Low | 118 Ų | 118 | 151.6 Ų | 151.6 | 72% | 0.715 | 77% | 0.772 | S | S | * | * | | | trans | -113.2 | 102.3 | 160.8 | 171.6 | 0 | 0 | 0 | 0 | 105 | S37 | V35-S37 PolarHBondContact O-N 2.72Š|
| 36 | E | 47.4 | Very low | 54.9 | Low | 161 Ų | 161 | 149 Ų | 149 | 75% | 0.752 | 76% | 0.764 | S | S | * | * | | | trans | -61.3 | 114.6 | 157.6 | -82.7 | 156.2 | 128.2 | 0 | 0 | 107.4 | Y34 | Y34-E36 HydrophobicContact CD1-CG 3.83Å; Y34-E36 HydrophobicContact CE1-CG 3.75Å |
| 37 | S | 49.7 | Very low | 53.7 | Low | 114 Ų | 114 | 145.6 Ų | 145.6 | 80% | 0.797 | 77% | 0.767 | S | S | * | * | | | trans | -107.2 | 109.3 | 154.7 | -62.3 | 0 | 0 | 0 | 0 | 106.2 | V35 | V35-S37 PolarHBondContact O-N 2.72Š|
| 38 | D | 48.5 | Very low | 52.3 | Low | 149 Ų | 149 | 141.6 Ų | 141.6 | 80% | 0.797 | 76% | 0.759 | S | S | * | * | | | trans | -74.5 | 152.3 | -176.3 | -171.4 | -130 | 0 | 0 | 0 | 112.4 | | |
| 39 | D | 50.8 | Low | 51.7 | Low | 131 Ų | 131 | 143.3 Ų | 143.3 | 70% | 0.701 | 76% | 0.762 | S | S | * | * | | | trans | 69.5 | 115.5 | 153.5 | -131.7 | -132.6 | 0 | 0 | 0 | 122.1 | | |
| 40 | E | 43.8 | Very low | 51.3 | Low | 178 Ų | 178 | 145.7 Ų | 145.7 | 83% | 0.832 | 76% | 0.76 | S | S | * | * | | | | 153.9 | 130 | 122.5 | -72.4 | -146.2 | 102.5 | 0 | 0 | 114.2 | | |
| 41 | K | 42.8 | Very low | 50.4 | Low | 187 Ų | 187 | 146.2 Ų | 146.2 | 81% | 0.813 | 76% | 0.764 | S | S | * | * | | | trans | -96.9 | 174.9 | 160.8 | -95.9 | -90.6 | -91 | -156.8 | 0 | 107.4 | | |
| 42 | P | 50.7 | Low | 50.1 | Low | 87 Ų | 87 | 144.4 Ų | 144.4 | 57% | 0.565 | 76% | 0.76 | S | S | * | * | | | cis | -142.8 | -166.8 | -5.8 | 27.9 | 0 | 0 | 0 | 0 | 115.1 | | |
| 43 | L | 43.4 | Very low | 49.8 | Very low | 151 Ų | 151 | 144 Ų | 144 | 79% | 0.791 | 76% | 0.762 | S | S | * | * | | | trans | 76.6 | 149.6 | 159.3 | -42.3 | 178.4 | 0 | 0 | 0 | 115.7 | | |
| 44 | D | 40 | Very low | 48.9 | Very low | 144 Ų | 144 | 142.8 Ų | 142.8 | 77% | 0.77 | 77% | 0.765 | S | S | * | * | | | cis | -167.3 | 132.8 | 19.7 | 24.2 | -94.8 | 0 | 0 | 0 | 107.8 | | |
| 45 | D | 45.6 | Very low | 48.7 | Very low | 145 Ų | 145 | 140.7 Ų | 140.7 | 78% | 0.775 | 76% | 0.762 | S | S | * | * | | | | 67.3 | 129.5 | 109.4 | -135.6 | -137.8 | 0 | 0 | 0 | 119.6 | | |
| 46 | E | 48 | Very low | 48.4 | Very low | 156 Ų | 156 | 142 Ų | 142 | 73% | 0.729 | 77% | 0.765 | S | S | * | * | | | trans | 66 | 114.3 | 160.1 | -41.2 | -149.7 | 94.1 | 0 | 0 | 121.8 | | |
| 47 | T | 45.8 | Very low | 48.8 | Very low | 144 Ų | 144 | 138.6 Ų | 138.6 | 88% | 0.883 | 76% | 0.759 | S | S | * | * | | | | -154.5 | 120.8 | 115.7 | 58.7 | 0 | 0 | 0 | 0 | 110.5 | | |
| 48 | V | 47.8 | Very low | 49 | Very low | 115 Ų | 115 | 141 Ų | 141 | 70% | 0.697 | 76% | 0.758 | S | S | * | * | | | trans | -62 | 130.5 | 170.6 | 176 | 0 | 0 | 0 | 0 | 110.7 | | |
| 49 | N | 48.8 | Very low | 49.4 | Very low | 156 Ų | 156 | 140.9 Ų | 140.9 | 83% | 0.834 | 76% | 0.757 | S | S | * | * | | | trans | -144.9 | 94.9 | 153 | -167.8 | 33.6 | 0 | 0 | 0 | 109.9 | | |
| 50 | E | 56.8 | Low | 49.4 | Very low | 166 Ų | 166 | 140.1 Ų | 140.1 | 78% | 0.776 | 75% | 0.753 | S | S | * | * | | | trans | -73.8 | 121.8 | 163.1 | -79.1 | 156.8 | 75.4 | 0 | 0 | 109.1 | | |
| 51 | D | 46.6 | Very low | 49.9 | Very low | 156 Ų | 156 | 136.1 Ų | 136.1 | 83% | 0.834 | 74% | 0.736 | S | S | * | * | | | | 164.5 | 154 | 129 | -172.3 | -123.9 | 0 | 0 | 0 | 111.7 | | |
| 52 | A | 44.5 | Very low | 50.5 | Low | 70 Ų | 70 | 130.2 Ų | 130.2 | 58% | 0.579 | 72% | 0.716 | S | S | * | * | | | trans | 85.6 | 86.2 | 170.5 | 0 | 0 | 0 | 0 | 0 | 117.1 | N54 | A52-N54 PolarHBondContact O-N 2.89Š|
| 53 | S | 56.8 | Low | 50.8 | Low | 114 Ų | 114 | 130.9 Ų | 130.9 | 80% | 0.797 | 71% | 0.712 | S | S | * | * | | | trans | 13.5 | 97.1 | 134.2 | -30.7 | 0 | 0 | 0 | 0 | 115.6 | | |
| 54 | N | 54.3 | Low | 51.3 | Low | 157 Ų | 157 | 131.1 Ų | 131.1 | 84% | 0.84 | 71% | 0.71 | S | S | * | * | | | trans | -108.8 | 98.3 | 156.4 | -168 | 33.1 | 0 | 0 | 0 | 107.1 | A52 N56 | A52-N54 PolarHBondContact O-N 2.89Å; N54-N56 PolarHBondContact O-N 2.98Å |
| 55 | E | 51.1 | Low | 52 | Low | 156 Ų | 156 | 128.8 Ų | 128.8 | 73% | 0.729 | 71% | 0.705 | S | S | * | * | | | trans | -39.7 | 114.6 | 170.8 | -60.4 | -81.6 | 89.6 | 0 | 0 | 108.4 | S57 | E55-S57 PolarHBondContact O-N 2.91Š|
| 56 | N | 53.7 | Low | 52.1 | Low | 146 Ų | 146 | 128.2 Ų | 128.2 | 78% | 0.781 | 70% | 0.701 | S | S | * | * | | | trans | -63.9 | 73.6 | 161.9 | 175.5 | 24.3 | 0 | 0 | 0 | 107.1 | N54 E58 | N54-N56 PolarHBondContact O-N 2.98Å; N56-E58 PolarHBondContact O-N 3.23Å |
| 57 | S | 56.1 | Low | 52 | Low | 88 Ų | 88 | 125.8 Ų | 125.8 | 62% | 0.615 | 70% | 0.698 | S | S | * | * | | | trans | -72.3 | 89.3 | 168.1 | 55.8 | 0 | 0 | 0 | 0 | 106 | E55 N59 | E55-S57 PolarHBondContact O-N 2.91Å; S57-N59 PolarHBondContact O-N 2.98Å |
| 58 | E | 53 | Low | 52.4 | Low | 166 Ų | 166 | 129.1 Ų | 129.1 | 78% | 0.776 | 70% | 0.701 | S | S | * | * | | | trans | 5.9 | 97.3 | 132.6 | 29.7 | -169.4 | 88 | 0 | 0 | 110.8 | N56 D60 | N56-E58 PolarHBondContact O-N 3.23Å; E58-D60 PolarHBondContact O-N 3.19Å |
| 59 | N | 56.6 | Low | 52.2 | Low | 145 Ų | 145 | 131 Ų | 131 | 78% | 0.775 | 70% | 0.702 | S | S | * | * | | | trans | -72 | 68.6 | -178.7 | 4.3 | 46.4 | 0 | 0 | 0 | 107.8 | S57 I61 | S57-N59 PolarHBondContact O-N 2.98Å; N59-I61 PolarHBondContact O-N 2.74Å |
| 60 | D | 50.8 | Low | 52 | Low | 115 Ų | 115 | 130 Ų | 130 | 62% | 0.615 | 70% | 0.697 | S | S | * | * | | | trans | -62.6 | 86.9 | 152.6 | -167.4 | -98.1 | 0 | 0 | 0 | 105.8 | E58 T62 | E58-D60 PolarHBondContact O-N 3.19Å; D60-T62 PolarHBondContact O-N 2.8Å; D60-T62 PolarHBondContact O-OG1 3.36Å; D60-T62 VanDerWaalsContact OD1-CB 3.27Å; D60-T62 WeakPolarHBondContact OD1-CB 3.3Å; D60-T62 WeakPolarHBondContact OD1-CG2 3.46Å; D60-T62 PolarHBondContact OD1-N 3.32Å; D60-T62 PolarHBondContact OD1-OG1 2.59Å |
| 61 | I | 55.6 | Low | 51.7 | Low | 94 Ų | 94 | 125.9 Ų | 125.9 | 48% | 0.482 | 70% | 0.699 | S | S | . | * | | | trans | -65.7 | 68.5 | 161.1 | 27 | 165.1 | 0 | 0 | 0 | 107.5 | N59 M63 R95 | N59-I61 PolarHBondContact O-N 2.74Å; I61-M63 PolarHBondContact O-N 3.39Å; I61-R95 VanDerWaalsContact CD1-CZ 3.45Å |
| 62 | T | 53.8 | Low | 51.9 | Low | 63 Ų | 63 | 126.2 Ų | 126.2 | 39% | 0.387 | 70% | 0.699 | S | S | . | * | | | trans | -59.4 | 125 | 161.9 | -8.7 | 0 | 0 | 0 | 0 | 105.2 | D60 Q64 S65 | D60-T62 PolarHBondContact O-N 2.8Å; D60-T62 PolarHBondContact O-OG1 3.36Å; D60-T62 VanDerWaalsContact OD1-CB 3.27Å; D60-T62 WeakPolarHBondContact OD1-CB 3.3Å; D60-T62 WeakPolarHBondContact OD1-CG2 3.46Å; D60-T62 PolarHBondContact OD1-N 3.32Å; D60-T62 PolarHBondContact OD1-OG1 2.59Å; T62-Q64 PolarHBondContact O-N 3.06Å; T62-S65 PolarHBondContact O-N 2.83Å |
| 63 | M | 56.8 | Low | 52.7 | Low | 101 Ų | 101 | 129.5 Ų | 129.5 | 50% | 0.498 | 70% | 0.703 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -61.8 | 25.3 | 176.7 | -68.5 | -78.2 | -150 | 0 | 0 | 113.9 | I61 I93 L102 | I61-M63 PolarHBondContact O-N 3.39Å; M63-I93 HydrophobicContact CE-CD1 4.21Å; M63-L102 HydrophobicContact CE-CD2 3.62Å |
| 64 | Q | 55.9 | Low | 52.8 | Low | 157 Ų | 157 | 126.3 Ų | 126.3 | 73% | 0.734 | 69% | 0.688 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -137 | -2.3 | -174.2 | -68.3 | 178.9 | 20.3 | 0 | 0 | 113.2 | T62 | T62-Q64 PolarHBondContact O-N 3.06Š|
| 65 | S | 53.9 | Low | 53.5 | Low | 95 Ų | 95 | 125 Ų | 125 | 66% | 0.664 | 68% | 0.679 | S | S | * | * | | | trans | -131.3 | 41.1 | -174 | -52.7 | 0 | 0 | 0 | 0 | 114.1 | T62 | T62-S65 PolarHBondContact O-N 2.83Š|
| 66 | L | 46.7 | Very low | 54.9 | Low | 132 Ų | 132 | 118.9 Ų | 118.9 | 69% | 0.691 | 65% | 0.653 | S | S | * | * | S | Bend | trans | -97.9 | 139.7 | 157.6 | -80.4 | 104.4 | 0 | 0 | 0 | 109.2 | K68 | L66-K68 PolarHBondContact O-N 3.45Š|
| 67 | P | 46.7 | Very low | 56.5 | Low | 105 Ų | 105 | 115 Ų | 115 | 68% | 0.682 | 64% | 0.637 | S | S | * | * | | | trans | -55.3 | 136.6 | 173.8 | 24 | -31 | 0 | 0 | 0 | 108.5 | E69 | P67-E69 PolarHBondContact O-N 3.46Š|
| 68 | K | 54.5 | Low | 58.1 | Low | 214 Ų | 214 | 110.8 Ų | 110.8 | 93% | 0.93 | 61% | 0.608 | S | S | * | * | | | trans | -69 | 70.8 | 173.2 | -62.2 | 172.1 | -177.5 | 172.9 | 0 | 107.8 | L66 | L66-K68 PolarHBondContact O-N 3.45Š|
| 69 | E | 43.4 | Very low | 59.9 | Low | 154 Ų | 154 | 107.1 Ų | 107.1 | 72% | 0.72 | 60% | 0.596 | S | S | * | * | | | trans | -106.2 | 98 | 175.2 | -162.9 | 173.9 | 131.5 | 0 | 0 | 107.8 | P67 | P67-E69 PolarHBondContact O-N 3.46Š|
| 70 | D | 45.3 | Very low | 61.6 | Low | 137 Ų | 137 | 103.4 Ų | 103.4 | 73% | 0.733 | 59% | 0.586 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 43.2 | 103.3 | 139.8 | -59.9 | -76.3 | 0 | 0 | 0 | 118.7 | L72 | D70-L72 VanDerWaalsContact C-N 3.28Å; D70-L72 PolarHBondContact O-N 3.41Å |
| 71 | G | 49.5 | Very low | 63.6 | Low | 79 Ų | 79 | 100.3 Ų | 100.3 | 81% | 0.814 | 57% | 0.573 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 77.1 | -10.5 | 140.7 | 0 | 0 | 0 | 0 | 0 | 118.6 | H73 | G71-H73 PolarHBondContact O-N 3.37Š|
| 72 | L | 51.6 | Low | 65.1 | Low | 162 Ų | 162 | 98.6 Ų | 98.6 | 85% | 0.848 | 58% | 0.579 | S | S | * | * | | | trans | -98.2 | 43.9 | 179.7 | -70 | 167.6 | 0 | 0 | 0 | 112.6 | D70 G74 | D70-L72 VanDerWaalsContact C-N 3.28Å; D70-L72 PolarHBondContact O-N 3.41Å; L72-G74 PolarHBondContact O-N 3.21Å |
| 73 | H | 59.9 | Low | 66.8 | Low | 140 Ų | 140 | 101.9 Ų | 101.9 | 65% | 0.648 | 59% | 0.589 | S | S | * | * | | | trans | -70.8 | 69.7 | 159.3 | -64.9 | 97.6 | 0 | 0 | 0 | 107.9 | G71 H87 | G71-H73 PolarHBondContact O-N 3.37Å; H73-H87 AromaticContact CD2-ND1 3.97Å |
| 74 | G | 59 | Low | 68.2 | Low | 47 Ų | 47 | 103.2 Ų | 103.2 | 49% | 0.485 | 60% | 0.595 | S | S | . | * | | | trans | -60.7 | 154.6 | 177.1 | 0 | 0 | 0 | 0 | 0 | 109.9 | L72 V76 | L72-G74 PolarHBondContact O-N 3.21Å; G74-V76 PolarHBondContact O-N 2.88Å |
| 75 | I | 70 | Confident | 69.5 | Low | 128 Ų | 128 | 96.8 Ų | 96.8 | 66% | 0.656 | 57% | 0.566 | S | S | * | * | | | trans | -51.7 | 110.6 | 177 | -64.9 | 160.6 | 0 | 0 | 0 | 109.2 | Q84 | I75-Q84 HydrophobicContact CG2-CB 4.09Å; I75-Q84 HydrophobicContact CG2-CG 3.61Å |
| 76 | V | 80.8 | Confident | 70.5 | Confident | 28 Ų | 28 | 97.2 Ų | 97.2 | 17% | 0.17 | 56% | 0.561 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -91.4 | 122.6 | 172.8 | -179.2 | 0 | 0 | 0 | 0 | 108 | G74 V85 H87 I93 L102 | G74-V76 PolarHBondContact O-N 2.88Å; V76-V85 HydrophobicContact CG1-CG2 4.21Å; V76-V85 WeakPolarHBondContact O-CG2 3.27Å; V76-V85 PolarHBondContact O-N 2.76Å; V76-H87 HydrophobicContact CB-CB 4.31Å; V76-H87 HydrophobicContact CG2-CB 3.94Å; V76-I93 HydrophobicContact CG1-CG2 4.3Å; V76-L102 HydrophobicContact CG1-CD1 3.71Å |
| 77 | S | 86.8 | Confident | 71.7 | Confident | 64 Ų | 64 | 94.3 Ų | 94.3 | 45% | 0.448 | 54% | 0.543 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.9 | 138.5 | 175.2 | 53.1 | 0 | 0 | 0 | 0 | 110.9 | T79 Q83 | S77-T79 PolarHBondContact O-N 2.85Å; S77-Q83 WeakPolarHBondContact CA-O 3.37Å |
| 78 | C | 90.3 | Very high | 72.8 | Confident | 1 Ų | 1 | 97.6 Ų | 97.6 | 1% | 0.007 | 55% | 0.547 | C | S | . | . | | | trans | -63 | 126.8 | 169.9 | 176.2 | 0 | 0 | 0 | 0 | 109.6 | A80 C81 G82 Q83 V85 C104 | C78-A80 PolarHBondContact O-N 2.9Å; C78-A80 PolarHBondContact SG-N 3.08Å; C78-A80 VanDerWaalsContact SG-N 3.41Å; C78-C81 WeakPolarHBondContact CB-SG 3.42Å; C78-C81 PolarHBondContact SG-N 3.19Å; C78-C81 PolarHBondContact SG-SG 2.85Å; C78-G82 WeakPolarHBondContact O-CA 3.35Å; C78-G82 PolarHBondContact O-N 2.67Å; C78-Q83 PolarHBondContact N-O 3.4Å; C78-V85 HydrophobicContact CB-CG1 4.41Å; C78-C104 HydrophobicContact CB-CB 3.93Å; C78-C104 PolarHBondContact SG-N 2.97Å; C78-C104 VanDerWaalsContact SG-SG 3.63Å |
| 79 | T | 90.8 | Very high | 73.5 | Confident | 88 Ų | 88 | 93.9 Ų | 93.9 | 54% | 0.54 | 53% | 0.533 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -68.4 | -27.5 | 179.8 | -48.2 | 0 | 0 | 0 | 0 | 111.8 | S77 V101 L102 | S77-T79 PolarHBondContact O-N 2.85Å; T79-V101 HydrophobicContact CG2-CB 4.23Å; T79-V101 HydrophobicContact CG2-CG1 4.25Å; T79-L102 VanDerWaalsContact CB-O 3.3Å; T79-L102 WeakPolarHBondContact CB-O 3.14Å; T79-L102 PolarHBondContact N-O 2.98Å; T79-L102 PolarHBondContact OG1-O 3Å |
| 80 | A | 91.5 | Very high | 74.5 | Confident | 67 Ų | 67 | 93.5 Ų | 93.5 | 55% | 0.554 | 53% | 0.529 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -81.9 | -46.1 | -177.8 | 0 | 0 | 0 | 0 | 0 | 113.4 | C78 I103 C107 | C78-A80 PolarHBondContact O-N 2.9Å; C78-A80 PolarHBondContact SG-N 3.08Å; C78-A80 VanDerWaalsContact SG-N 3.41Å; A80-I103 HydrophobicContact CB-CG2 4.01Å; A80-C107 HydrophobicContact CB-CB 3.64Å |
| 81 | C | 92.8 | Very high | 75.9 | Confident | 51 Ų | 51 | 92.5 Ų | 92.5 | 35% | 0.345 | 52% | 0.524 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -103.7 | -6.1 | -178.4 | 67.7 | 0 | 0 | 0 | 0 | 114.4 | C78 Q83 | C78-C81 WeakPolarHBondContact CB-SG 3.42Å; C78-C81 PolarHBondContact SG-N 3.19Å; C78-C81 PolarHBondContact SG-SG 2.85Å; C81-Q83 HydrophobicContact CB-CG 4.33Å; C81-Q83 PolarHBondContact O-N 2.87Å |
| 82 | G | 88.3 | Confident | 77.2 | Confident | 58 Ų | 58 | 89.9 Ų | 89.9 | 60% | 0.598 | 49% | 0.493 | S | S | * | . | | | trans | 68.3 | -0.8 | -177.5 | 0 | 0 | 0 | 0 | 0 | 114.6 | C78 | C78-G82 WeakPolarHBondContact O-CA 3.35Å; C78-G82 PolarHBondContact O-N 2.67Å |
| 83 | Q | 87.7 | Confident | 78.9 | Confident | 131 Ų | 131 | 82.9 Ų | 82.9 | 61% | 0.612 | 46% | 0.456 | S | S | * | . | | | trans | -75.4 | 135.3 | -178.1 | -63.9 | 178.1 | -14.1 | 0 | 0 | 110.4 | S77 C78 C81 V85 | S77-Q83 WeakPolarHBondContact CA-O 3.37Å; C78-Q83 PolarHBondContact N-O 3.4Å; C81-Q83 HydrophobicContact CB-CG 4.33Å; C81-Q83 PolarHBondContact O-N 2.87Å; Q83-V85 PolarHBondContact O-N 3.28Å |
| 84 | Q | 86.3 | Confident | 80.2 | Confident | 130 Ų | 130 | 79.8 Ų | 79.8 | 61% | 0.607 | 44% | 0.44 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -63 | 121.4 | 167.4 | 170.2 | 168.8 | -3.8 | 0 | 0 | 109 | I75 | I75-Q84 HydrophobicContact CG2-CB 4.09Å; I75-Q84 HydrophobicContact CG2-CG 3.61Å |
| 85 | V | 83.3 | Confident | 81.6 | Confident | 22 Ų | 22 | 81.7 Ų | 81.7 | 13% | 0.133 | 43% | 0.432 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -109 | 136.3 | -179.5 | -80.3 | 0 | 0 | 0 | 0 | 109.2 | V76 C78 Q83 H87 I93 C104 | V76-V85 HydrophobicContact CG1-CG2 4.21Å; V76-V85 WeakPolarHBondContact O-CG2 3.27Å; V76-V85 PolarHBondContact O-N 2.76Å; C78-V85 HydrophobicContact CB-CG1 4.41Å; Q83-V85 PolarHBondContact O-N 3.28Å; V85-H87 PolarHBondContact O-N 3.4Å; V85-I93 HydrophobicContact CB-CG2 3.89Å; V85-I93 HydrophobicContact CG2-CG2 3.29Å; V85-C104 HydrophobicContact CG1-CB 3.57Å |
| 86 | N | 75.9 | Confident | 82.5 | Confident | 103 Ų | 103 | 78.3 Ų | 78.3 | 55% | 0.551 | 41% | 0.413 | S | S | * | . | | | trans | -75.8 | 93.6 | -175.5 | -173.4 | 10.8 | 0 | 0 | 0 | 110.4 | F88 Q89 S92 | N86-F88 PolarHBondContact O-N 2.75Å; N86-F88 WeakPolarHBondContact OD1-CB 3.39Å; N86-F88 PolarHBondContact OD1-N 3.16Å; N86-Q89 PolarHBondContact O-N 3.27Å; N86-S92 PolarHBondContact O-OG 3.4Å |
| 87 | H | 71.6 | Confident | 82.9 | Confident | 72 Ų | 72 | 81.9 Ų | 81.9 | 33% | 0.333 | 44% | 0.437 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -57 | -15.9 | 179.4 | -175.8 | -84.6 | 0 | 0 | 0 | 113.9 | H73 V76 V85 Q89 I93 | H73-H87 AromaticContact CD2-ND1 3.97Å; V76-H87 HydrophobicContact CB-CB 4.31Å; V76-H87 HydrophobicContact CG2-CB 3.94Å; V85-H87 PolarHBondContact O-N 3.4Å; H87-Q89 PolarHBondContact O-N 3.36Å; H87-Q89 VanDerWaalsContact O-N 3.1Å; H87-I93 VanDerWaalsContact CD2-CD1 3.45Å; H87-I93 WeakPolarHBondContact CD2-CD1 3.2Å |
| 88 | F | 69.8 | Low | 83.1 | Confident | 173 Ų | 173 | 83.6 Ų | 83.6 | 76% | 0.759 | 45% | 0.449 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -57.6 | -25.8 | 175.5 | -96 | -93.6 | 0 | 0 | 0 | 113.4 | N86 | N86-F88 PolarHBondContact O-N 2.75Å; N86-F88 WeakPolarHBondContact OD1-CB 3.39Å; N86-F88 PolarHBondContact OD1-N 3.16Å |
| 89 | Q | 68.6 | Low | 83 | Confident | 137 Ų | 137 | 89.2 Ų | 89.2 | 64% | 0.64 | 48% | 0.478 | S | S | * | . | S | Bend | trans | -98.4 | 114 | 170.5 | -77.1 | 177.6 | 6.5 | 0 | 0 | 109.8 | N86 H87 D91 S92 | N86-Q89 PolarHBondContact O-N 3.27Å; H87-Q89 PolarHBondContact O-N 3.36Å; H87-Q89 VanDerWaalsContact O-N 3.1Å; Q89-D91 PolarHBondContact O-N 3Å; Q89-S92 WeakPolarHBondContact O-CB 3.43Å; Q89-S92 PolarHBondContact O-N 2.71Å; Q89-S92 PolarHBondContact O-OG 3.1Å |
| 90 | K | 65.4 | Low | 82.7 | Confident | 146 Ų | 146 | 91.3 Ų | 91.3 | 64% | 0.635 | 48% | 0.482 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -59.7 | -14.5 | -178.5 | -156.9 | 164.4 | -175.5 | -174 | 0 | 114 | | |
| 91 | D | 73.9 | Confident | 82.6 | Confident | 116 Ų | 116 | 90.5 Ų | 90.5 | 62% | 0.62 | 47% | 0.47 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -101.5 | 1.6 | 177.6 | -54.6 | -47.9 | 0 | 0 | 0 | 114.1 | Q89 Y94 | Q89-D91 PolarHBondContact O-N 3Å; D91-Y94 WeakPolarHBondContact O-CE2 3.45Å; D91-Y94 PolarHBondContact O-OH 3.19Å |
| 92 | S | 78 | Confident | 82.5 | Confident | 24 Ų | 24 | 90.7 Ų | 90.7 | 17% | 0.168 | 47% | 0.468 | C | S | . | . | S | Bend | trans | -83.2 | -18.9 | -179.7 | 67.9 | 0 | 0 | 0 | 0 | 113.1 | N86 Q89 C104 K105 | N86-S92 PolarHBondContact O-OG 3.4Å; Q89-S92 WeakPolarHBondContact O-CB 3.43Å; Q89-S92 PolarHBondContact O-N 2.71Å; Q89-S92 PolarHBondContact O-OG 3.1Å; S92-C104 WeakPolarHBondContact O-CA 3.41Å; S92-K105 PolarHBondContact O-N 2.97Å |
| 93 | I | 85.6 | Confident | 82.6 | Confident | 14 Ų | 14 | 88.3 Ų | 88.3 | 7% | 0.072 | 44% | 0.441 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.6 | 141.7 | -177.2 | 59.3 | 136 | 0 | 0 | 0 | 111.9 | M63 V76 V85 H87 L102 I103 | M63-I93 HydrophobicContact CE-CD1 4.21Å; V76-I93 HydrophobicContact CG1-CG2 4.3Å; V85-I93 HydrophobicContact CB-CG2 3.89Å; V85-I93 HydrophobicContact CG2-CG2 3.29Å; H87-I93 VanDerWaalsContact CD2-CD1 3.45Å; H87-I93 WeakPolarHBondContact CD2-CD1 3.2Å; I93-L102 HydrophobicContact CD1-CD2 4.2Å; I93-I103 CarbonylContact C-O 3.53Å; I93-I103 WeakPolarHBondContact CA-O 3.43Å |
| 94 | Y | 88.2 | Confident | 82.7 | Confident | 76 Ų | 76 | 82.4 Ų | 82.4 | 30% | 0.298 | 41% | 0.414 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -131 | 152.9 | 180 | -64.1 | -86.5 | 0 | 0 | 0 | 110.1 | D91 L102 I103 K105 F108 | D91-Y94 WeakPolarHBondContact O-CE2 3.45Å; D91-Y94 PolarHBondContact O-OH 3.19Å; Y94-L102 WeakPolarHBondContact O-CA 3.37Å; Y94-I103 PolarHBondContact N-O 3.34Å; Y94-I103 WeakPolarHBondContact O-CG1 3.45Å; Y94-I103 PolarHBondContact O-N 2.71Å; Y94-K105 HydrophobicContact CD2-CB 4.38Å; Y94-K105 HydrophobicContact CE2-CB 3.71Å; Y94-K105 HydrophobicContact CE2-CG 3.89Å; Y94-F108 VanDerWaalsContact CB-CD2 3.45Å; Y94-F108 HydrophobicContact CD2-CB 4.21Å; Y94-F108 HydrophobicContact CG-CB 4.42Å; Y94-F108 AromaticContact CG-CD2 3.98Å; Y94-F108 HydrophobicContact CG-CD2 3.98Å; Y94-F108 HydrophobicContact CG-CG 4.26Å |
| 95 | R | 88.6 | Confident | 82.8 | Confident | 86 Ų | 86 | 82.7 Ų | 82.7 | 33% | 0.325 | 41% | 0.413 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -99.2 | 122 | 173.4 | -163 | 173 | -172.7 | -129.1 | -1.1 | 109.3 | I61 Q100 V101 | I61-R95 VanDerWaalsContact CD1-CZ 3.45Å; R95-Q100 PolarHBondContact NE-O 2.91Å; R95-V101 WeakPolarHBondContact CA-O 3.41Å |
| 96 | H | 88.2 | Confident | 83 | Confident | 58 Ų | 58 | 88.8 Ų | 88.8 | 27% | 0.269 | 45% | 0.445 | S | S | . | . | | | trans | -70.8 | 128.7 | -179.9 | -169.4 | -84.6 | 0 | 0 | 0 | 110.6 | S98 L99 Q100 V101 I103 | H96-S98 PolarHBondContact ND1-N 2.96Å; H96-S98 PolarHBondContact O-N 2.73Å; H96-L99 HydrophobicContact CB-CB 4.33Å; H96-L99 PolarHBondContact ND1-N 2.86Å; H96-L99 PolarHBondContact O-N 3.02Å; H96-Q100 WeakPolarHBondContact O-CA 3.37Å; H96-Q100 PolarHBondContact O-N 2.83Å; H96-V101 HydrophobicContact CB-CG2 4.18Å; H96-V101 PolarHBondContact N-O 2.89Å; H96-I103 HydrophobicContact CB-CD1 3.78Å; H96-I103 HydrophobicContact CB-CG1 4.4Å |
| 97 | P | 88.7 | Confident | 83.6 | Confident | 103 Ų | 103 | 86.2 Ų | 86.2 | 67% | 0.669 | 44% | 0.435 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -63.7 | -37.6 | -171.7 | 23 | -33.3 | 0 | 0 | 0 | 113.6 | | |
| 98 | S | 90.9 | Very high | 84.2 | Confident | 100 Ų | 100 | 90.1 Ų | 90.1 | 70% | 0.699 | 45% | 0.451 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -88.5 | -23.5 | -176.4 | -43.6 | 0 | 0 | 0 | 0 | 114.5 | H96 | H96-S98 PolarHBondContact ND1-N 2.96Å; H96-S98 PolarHBondContact O-N 2.73Å |
| 99 | L | 89.3 | Confident | 84.9 | Confident | 118 Ų | 118 | 86 Ų | 86 | 62% | 0.618 | 44% | 0.436 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -114.7 | -11.6 | -169.3 | -65.2 | 177 | 0 | 0 | 0 | 112.4 | H96 V101 | H96-L99 HydrophobicContact CB-CB 4.33Å; H96-L99 PolarHBondContact ND1-N 2.86Å; H96-L99 PolarHBondContact O-N 3.02Å; L99-V101 HydrophobicContact CB-CG2 3.9Å; L99-V101 PolarHBondContact O-N 3.41Å |
| 100 | Q | 84.3 | Confident | 85.8 | Confident | 132 Ų | 132 | 83.3 Ų | 83.3 | 62% | 0.617 | 43% | 0.425 | S | S | * | . | | | trans | 60 | 12.2 | 177.1 | -68.1 | -171.3 | 3.7 | 0 | 0 | 115.4 | R95 H96 | R95-Q100 PolarHBondContact NE-O 2.91Å; H96-Q100 WeakPolarHBondContact O-CA 3.37Å; H96-Q100 PolarHBondContact O-N 2.83Å |
| 101 | V | 89.8 | Confident | 86.9 | Confident | 50 Ų | 50 | 79.8 Ų | 79.8 | 30% | 0.303 | 41% | 0.413 | S | S | . | . | | | trans | -90.9 | 159.7 | 178 | -64 | 0 | 0 | 0 | 0 | 112.7 | T79 R95 H96 L99 I103 | T79-V101 HydrophobicContact CG2-CB 4.23Å; T79-V101 HydrophobicContact CG2-CG1 4.25Å; R95-V101 WeakPolarHBondContact CA-O 3.41Å; H96-V101 HydrophobicContact CB-CG2 4.18Å; H96-V101 PolarHBondContact N-O 2.89Å; L99-V101 HydrophobicContact CB-CG2 3.9Å; L99-V101 PolarHBondContact O-N 3.41Å; V101-I103 HydrophobicContact CG2-CG2 4.29Å |
| 102 | L | 89.6 | Confident | 87.7 | Confident | 56 Ų | 56 | 77.7 Ų | 77.7 | 29% | 0.293 | 40% | 0.401 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -86.5 | 129.5 | 173.5 | -62.7 | 176.8 | 0 | 0 | 0 | 111.2 | M63 V76 T79 I93 Y94 | M63-L102 HydrophobicContact CE-CD2 3.62Å; V76-L102 HydrophobicContact CG1-CD1 3.71Å; T79-L102 VanDerWaalsContact CB-O 3.3Å; T79-L102 WeakPolarHBondContact CB-O 3.14Å; T79-L102 PolarHBondContact N-O 2.98Å; T79-L102 PolarHBondContact OG1-O 3Å; I93-L102 HydrophobicContact CD1-CD2 4.2Å; Y94-L102 WeakPolarHBondContact O-CA 3.37Å |
| 103 | I | 91.3 | Very high | 88.3 | Confident | 8 Ų | 8 | 81.1 Ų | 81.1 | 4% | 0.041 | 42% | 0.416 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133.5 | 148.7 | 179.8 | 48.9 | 176.3 | 0 | 0 | 0 | 110.7 | A80 I93 Y94 H96 V101 C107 F108 | A80-I103 HydrophobicContact CB-CG2 4.01Å; I93-I103 CarbonylContact C-O 3.53Å; I93-I103 WeakPolarHBondContact CA-O 3.43Å; Y94-I103 PolarHBondContact N-O 3.34Å; Y94-I103 WeakPolarHBondContact O-CG1 3.45Å; Y94-I103 PolarHBondContact O-N 2.71Å; H96-I103 HydrophobicContact CB-CD1 3.78Å; H96-I103 HydrophobicContact CB-CG1 4.4Å; V101-I103 HydrophobicContact CG2-CG2 4.29Å; I103-C107 HydrophobicContact CB-CB 4.35Å; I103-F108 HydrophobicContact CD1-CB 4.01Å; I103-F108 HydrophobicContact CD1-CD2 3.51Å; I103-F108 HydrophobicContact CD1-CE2 4.37Å; I103-F108 HydrophobicContact CD1-CG 4.15Å; I103-F108 HydrophobicContact CG1-CB 4.48Å; I103-F108 HydrophobicContact CG1-CD2 4.09Å |
| 104 | C | 90.5 | Very high | 88.4 | Confident | 7 Ų | 7 | 85.5 Ų | 85.5 | 5% | 0.047 | 44% | 0.439 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -78 | 163.2 | 177.5 | 69.6 | 0 | 0 | 0 | 0 | 111.5 | C78 V85 S92 N106 C107 F108 | C78-C104 HydrophobicContact CB-CB 3.93Å; C78-C104 PolarHBondContact SG-N 2.97Å; C78-C104 VanDerWaalsContact SG-SG 3.63Å; V85-C104 HydrophobicContact CG1-CB 3.57Å; S92-C104 WeakPolarHBondContact O-CA 3.41Å; C104-N106 PolarHBondContact O-N 2.92Å; C104-N106 VanDerWaalsContact O-N 3.08Å; C104-C107 PolarHBondContact O-N 3.48Å; C104-C107 PolarHBondContact SG-SG 3.4Å; C104-F108 PolarHBondContact O-N 3.38Å |
| 105 | K | 87.8 | Confident | 88.5 | Confident | 135 Ų | 135 | 86.2 Ų | 86.2 | 59% | 0.587 | 45% | 0.449 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -51 | -33.3 | 174.6 | -170.8 | 171.7 | 178.1 | 175.4 | 0 | 114.2 | S92 Y94 C107 | S92-K105 PolarHBondContact O-N 2.97Å; Y94-K105 HydrophobicContact CD2-CB 4.38Å; Y94-K105 HydrophobicContact CE2-CB 3.71Å; Y94-K105 HydrophobicContact CE2-CG 3.89Å; K105-C107 VanDerWaalsContact C-N 3.31Å |
| 106 | N | 87.3 | Confident | 88.4 | Confident | 151 Ų | 151 | 86.2 Ų | 86.2 | 81% | 0.807 | 46% | 0.458 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -77.7 | -16.8 | -179.9 | -64.3 | 63.3 | 0 | 0 | 0 | 113.3 | C104 | C104-N106 PolarHBondContact O-N 2.92Å; C104-N106 VanDerWaalsContact O-N 3.08Å |
| 107 | C | 87.9 | Confident | 88.5 | Confident | 49 Ų | 49 | 88.6 Ų | 88.6 | 33% | 0.331 | 47% | 0.474 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -111.2 | -9.3 | -177.5 | -68.5 | 0 | 0 | 0 | 0 | 113.7 | A80 I103 C104 K105 | A80-C107 HydrophobicContact CB-CB 3.64Å; I103-C107 HydrophobicContact CB-CB 4.35Å; C104-C107 PolarHBondContact O-N 3.48Å; C104-C107 PolarHBondContact SG-SG 3.4Å; K105-C107 VanDerWaalsContact C-N 3.31Å |
| 108 | F | 84.4 | Confident | 88.4 | Confident | 154 Ų | 154 | 87.3 Ų | 87.3 | 68% | 0.675 | 46% | 0.456 | S | S | * | . | | | trans | -73.1 | 0 | 165.8 | -165.9 | -83.1 | 0 | 0 | 0 | 109.6 | Y94 I103 C104 | Y94-F108 VanDerWaalsContact CB-CD2 3.45Å; Y94-F108 HydrophobicContact CD2-CB 4.21Å; Y94-F108 HydrophobicContact CG-CB 4.42Å; Y94-F108 AromaticContact CG-CD2 3.98Å; Y94-F108 HydrophobicContact CG-CD2 3.98Å; Y94-F108 HydrophobicContact CG-CG 4.26Å; I103-F108 HydrophobicContact CD1-CB 4.01Å; I103-F108 HydrophobicContact CD1-CD2 3.51Å; I103-F108 HydrophobicContact CD1-CE2 4.37Å; I103-F108 HydrophobicContact CD1-CG 4.15Å; I103-F108 HydrophobicContact CG1-CB 4.48Å; I103-F108 HydrophobicContact CG1-CD2 4.09Å; C104-F108 PolarHBondContact O-N 3.38Å |