| 1 | M | 40.9 | Very low | 47.9 | Very low | 234 Ų | 234 | 149.5 Ų | 149.5 | 100% | 1.153 | 82% | 0.82 | S | S | * | * | | | | 0 | 99 | 0 | -60.7 | -58.9 | 171.7 | 0 | 0 | 107.4 | | |
| 2 | C | 45.8 | Very low | 48.3 | Very low | 90 Ų | 90 | 151.8 Ų | 151.8 | 61% | 0.608 | 83% | 0.829 | S | S | * | * | | | trans | -88.2 | 104.8 | 163 | -93.9 | 0 | 0 | 0 | 0 | 105.3 | C7 | C2-C7 WeakPolarHBondContact CB-SG 3.31Å; C2-C7 WeakPolarHBondContact SG-CB 3.46Å; C2-C7 CovalentContact SG-SG 2.07Å; C2-C7 PolarHBondContact SG-SG 3.15Å |
| 3 | E | 44.4 | Very low | 48.6 | Very low | 178 Ų | 178 | 153.2 Ų | 153.2 | 83% | 0.832 | 83% | 0.826 | S | S | * | * | | | trans | -80.5 | 142.8 | 164.3 | -115 | 166.3 | 91 | 0 | 0 | 107.8 | | |
| 4 | D | 48.1 | Very low | 48.9 | Very low | 156 Ų | 156 | 154.8 Ų | 154.8 | 83% | 0.834 | 82% | 0.822 | S | S | * | * | S | Bend | trans | 79.5 | 25.2 | 172.1 | -102.6 | -98.1 | 0 | 0 | 0 | 120.3 | M6 | D4-M6 PolarHBondContact O-N 3.1Š|
| 5 | G | 50.5 | Low | 49.1 | Very low | 81 Ų | 81 | 157.2 Ų | 157.2 | 84% | 0.835 | 83% | 0.826 | S | S | * | * | S | Bend | trans | 66.5 | 6.7 | 150.8 | 0 | 0 | 0 | 0 | 0 | 118.2 | | |
| 6 | M | 47.5 | Very low | 49.2 | Very low | 178 Ų | 178 | 157.3 Ų | 157.3 | 88% | 0.877 | 83% | 0.827 | S | S | * | * | | | trans | -126.8 | 74 | 170.2 | -87.6 | -177 | 168.9 | 0 | 0 | 109.9 | D4 K8 | D4-M6 PolarHBondContact O-N 3.1Å; M6-K8 PolarHBondContact O-N 2.67Å |
| 7 | C | 46.3 | Very low | 49.3 | Very low | 80 Ų | 80 | 157.5 Ų | 157.5 | 54% | 0.541 | 82% | 0.822 | S | S | . | * | | | trans | -74.6 | 98.3 | 162.8 | -47 | 0 | 0 | 0 | 0 | 107.2 | C2 L9 | C2-C7 WeakPolarHBondContact CB-SG 3.31Å; C2-C7 WeakPolarHBondContact SG-CB 3.46Å; C2-C7 CovalentContact SG-SG 2.07Å; C2-C7 PolarHBondContact SG-SG 3.15Å; C7-L9 PolarHBondContact O-N 3.23Å; C7-L9 VanDerWaalsContact O-N 3.11Å |
| 8 | K | 52 | Low | 49.3 | Very low | 186 Ų | 186 | 158.2 Ų | 158.2 | 81% | 0.809 | 82% | 0.821 | S | S | * | * | | | trans | -61.6 | 110.4 | 171.5 | -175.3 | 178.6 | -179.9 | -176.4 | 0 | 108.3 | M6 T10 | M6-K8 PolarHBondContact O-N 2.67Å; K8-T10 PolarHBondContact O-N 3.16Å; K8-T10 PolarHBondContact O-OG1 3.48Å |
| 9 | L | 53.7 | Low | 49.3 | Very low | 171 Ų | 171 | 158.7 Ų | 158.7 | 90% | 0.895 | 82% | 0.817 | S | S | * | * | | | trans | -58.7 | 111.5 | 173.7 | -67.7 | 169.3 | 0 | 0 | 0 | 108.1 | C7 L11 | C7-L9 PolarHBondContact O-N 3.23Å; C7-L9 VanDerWaalsContact O-N 3.11Å; L9-L11 PolarHBondContact O-N 2.74Å |
| 10 | T | 47.6 | Very low | 49.3 | Very low | 130 Ų | 130 | 161.5 Ų | 161.5 | 80% | 0.798 | 82% | 0.816 | S | S | * | * | | | trans | -85.5 | 109.1 | 175.4 | -52.6 | 0 | 0 | 0 | 0 | 106.5 | K8 L12 | K8-T10 PolarHBondContact O-N 3.16Å; K8-T10 PolarHBondContact O-OG1 3.48Å; T10-L12 PolarHBondContact O-N 2.9Å |
| 11 | L | 50.4 | Low | 49.4 | Very low | 161 Ų | 161 | 158.8 Ų | 158.8 | 84% | 0.843 | 81% | 0.808 | S | S | * | * | | | trans | -56.8 | 120.2 | 177.4 | -160.9 | 81.3 | 0 | 0 | 0 | 108.3 | L9 E13 | L9-L11 PolarHBondContact O-N 2.74Å; L11-E13 PolarHBondContact O-N 2.98Å |
| 12 | L | 52.9 | Low | 49.6 | Very low | 176 Ų | 176 | 153.7 Ų | 153.7 | 92% | 0.921 | 78% | 0.781 | S | S | * | * | | | trans | -59.1 | 108 | 176 | -90.6 | 141.7 | 0 | 0 | 0 | 109.2 | T10 K14 | T10-L12 PolarHBondContact O-N 2.9Å; L12-K14 PolarHBondContact O-N 2.79Å |
| 13 | E | 51.6 | Low | 49.7 | Very low | 170 Ų | 170 | 154.3 Ų | 154.3 | 79% | 0.794 | 79% | 0.786 | S | S | * | * | | | trans | -72.6 | 123.3 | 178.1 | -164.4 | 173.2 | 113.2 | 0 | 0 | 109.5 | L11 | L11-E13 PolarHBondContact O-N 2.98Š|
| 14 | K | 53.7 | Low | 49.8 | Very low | 176 Ų | 176 | 154 Ų | 154 | 77% | 0.765 | 78% | 0.782 | S | S | * | * | | | trans | 56.7 | 86.7 | 164.6 | -75 | 174.1 | 173.3 | 172.9 | 0 | 116.4 | L12 | L12-K14 PolarHBondContact O-N 2.79Š|
| 15 | H | 51.6 | Low | 49.8 | Very low | 191 Ų | 191 | 153.8 Ų | 153.8 | 88% | 0.884 | 78% | 0.78 | S | S | * | * | | | | -118 | 131 | 128.8 | -123.9 | -104.6 | 0 | 0 | 0 | 108.6 | H17 | H15-H17 PolarHBondContact O-N 3.44Š|
| 16 | N | 49.9 | Very low | 49.5 | Very low | 158 Ų | 158 | 155.4 Ų | 155.4 | 85% | 0.845 | 78% | 0.778 | S | S | * | * | | | trans | -68.3 | 67.7 | -168.8 | -141.5 | -77 | 0 | 0 | 0 | 111 | | |
| 17 | H | 52.1 | Low | 49.9 | Very low | 161 Ų | 161 | 152.7 Ų | 152.7 | 75% | 0.745 | 78% | 0.777 | S | S | * | * | | | trans | -114.3 | 100.3 | 173.1 | -149 | -105.2 | 0 | 0 | 0 | 106.9 | H15 F19 | H15-H17 PolarHBondContact O-N 3.44Å; H17-F19 VanDerWaalsContact C-N 3.29Å; H17-F19 PolarHBondContact O-N 2.69Å |
| 18 | E | 49.1 | Very low | 49.5 | Very low | 171 Ų | 171 | 151.8 Ų | 151.8 | 80% | 0.799 | 78% | 0.781 | S | S | * | * | | | trans | -54.2 | 96.4 | 169.9 | -75.8 | 178.8 | 84.2 | 0 | 0 | 108.3 | R20 | E18-R20 PolarHBondContact O-N 3.38Š|
| 19 | F | 49 | Very low | 49.5 | Very low | 168 Ų | 168 | 149 Ų | 149 | 74% | 0.737 | 79% | 0.785 | S | S | * | * | | | trans | -74.5 | 85.8 | 173.2 | -156.8 | -94.5 | 0 | 0 | 0 | 107.2 | H17 T21 | H17-F19 VanDerWaalsContact C-N 3.29Å; H17-F19 PolarHBondContact O-N 2.69Å; F19-T21 VanDerWaalsContact C-N 3.34Å; F19-T21 HydrophobicContact CD1-CG2 4.19Å; F19-T21 HydrophobicContact CE1-CG2 3.83Å; F19-T21 PolarHBondContact O-N 3.04Å |
| 20 | R | 49.4 | Very low | 49.3 | Very low | 213 Ų | 213 | 144 Ų | 144 | 80% | 0.804 | 77% | 0.774 | S | S | * | * | | | trans | -81.9 | 82.8 | -179.8 | -151.2 | -178.1 | -176.5 | -162.5 | -0.4 | 109.1 | E18 E22 | E18-R20 PolarHBondContact O-N 3.38Å; R20-E22 PolarHBondContact O-N 3.05Å |
| 21 | T | 50.5 | Low | 49.2 | Very low | 105 Ų | 105 | 144.5 Ų | 144.5 | 64% | 0.644 | 77% | 0.772 | S | S | * | * | | | trans | -72.4 | 90 | 169.1 | 4.3 | 0 | 0 | 0 | 0 | 109.2 | F19 S23 | F19-T21 VanDerWaalsContact C-N 3.34Å; F19-T21 HydrophobicContact CD1-CG2 4.19Å; F19-T21 HydrophobicContact CE1-CG2 3.83Å; F19-T21 PolarHBondContact O-N 3.04Å; T21-S23 PolarHBondContact O-N 3.03Å; T21-S23 VanDerWaalsContact O-N 3.15Å |
| 22 | E | 46.5 | Very low | 49.3 | Very low | 128 Ų | 128 | 145.5 Ų | 145.5 | 60% | 0.598 | 78% | 0.777 | S | S | * | * | | | trans | -78.6 | 90.2 | 168.8 | -169.6 | 178.6 | 107.9 | 0 | 0 | 109.2 | R20 K24 | R20-E22 PolarHBondContact O-N 3.05Å; E22-K24 HydrophobicContact CG-CG 4.37Å; E22-K24 PolarHBondContact O-N 3.04Å; E22-K24 WeakPolarHBondContact OE1-CE 3.46Å; E22-K24 IonicContact OE1-NZ 3.91Å |
| 23 | S | 46.3 | Very low | 49.5 | Very low | 102 Ų | 102 | 145.3 Ų | 145.3 | 71% | 0.713 | 77% | 0.769 | S | S | * | * | | | trans | -72.5 | 91.9 | 169 | -64.8 | 0 | 0 | 0 | 0 | 109.6 | T21 I25 | T21-S23 PolarHBondContact O-N 3.03Å; T21-S23 VanDerWaalsContact O-N 3.15Å; S23-I25 PolarHBondContact O-N 3.2Å |
| 24 | K | 47.7 | Very low | 50 | Low | 171 Ų | 171 | 146.4 Ų | 146.4 | 74% | 0.743 | 77% | 0.771 | S | S | * | * | | | trans | -70.8 | 93.6 | 165.1 | -73.8 | -168.9 | -172.6 | -178.2 | 0 | 109.2 | E22 S26 | E22-K24 HydrophobicContact CG-CG 4.37Å; E22-K24 PolarHBondContact O-N 3.04Å; E22-K24 WeakPolarHBondContact OE1-CE 3.46Å; E22-K24 IonicContact OE1-NZ 3.91Å; K24-S26 VanDerWaalsContact C-N 3.28Å; K24-S26 PolarHBondContact O-N 3.18Å |
| 25 | I | 47.1 | Very low | 50.9 | Low | 153 Ų | 153 | 143.5 Ų | 143.5 | 79% | 0.785 | 76% | 0.759 | S | S | * | * | | | trans | -65.7 | 91 | 162.5 | 45.8 | 159.3 | 0 | 0 | 0 | 108.7 | S23 S27 | S23-I25 PolarHBondContact O-N 3.2Å; I25-S27 PolarHBondContact O-N 3.37Å; I25-S27 VanDerWaalsContact O-N 3.09Å |
| 26 | S | 44.7 | Very low | 52.2 | Low | 114 Ų | 114 | 138.2 Ų | 138.2 | 80% | 0.797 | 74% | 0.74 | S | S | * | * | | | trans | -72.8 | 99 | 170.7 | -171.1 | 0 | 0 | 0 | 0 | 108.6 | K24 G28 | K24-S26 VanDerWaalsContact C-N 3.28Å; K24-S26 PolarHBondContact O-N 3.18Å; S26-G28 PolarHBondContact O-N 3.04Å |
| 27 | S | 54.8 | Low | 53.6 | Low | 121 Ų | 121 | 132 Ų | 132 | 85% | 0.846 | 71% | 0.708 | S | S | * | * | | | trans | -68.7 | 80.1 | 166.5 | -61.8 | 0 | 0 | 0 | 0 | 109.1 | I25 | I25-S27 PolarHBondContact O-N 3.37Å; I25-S27 VanDerWaalsContact O-N 3.09Å |
| 28 | G | 39.3 | Very low | 55.1 | Low | 61 Ų | 61 | 132.6 Ų | 132.6 | 63% | 0.629 | 70% | 0.704 | S | S | * | * | | | trans | -120.1 | 107.8 | -176.5 | 0 | 0 | 0 | 0 | 0 | 111.9 | S26 | S26-G28 PolarHBondContact O-N 3.04Š|
| 29 | S | 50.6 | Low | 56.5 | Low | 128 Ų | 128 | 127.2 Ų | 127.2 | 90% | 0.895 | 68% | 0.683 | S | S | * | * | | | trans | -46.5 | 140.6 | 174.7 | -157.4 | 0 | 0 | 0 | 0 | 114.7 | | |
| 30 | G | 49.7 | Very low | 57.9 | Low | 65 Ų | 65 | 123.8 Ų | 123.8 | 67% | 0.67 | 68% | 0.68 | S | S | * | * | S | Bend | trans | 47.3 | 84.7 | 148.8 | 0 | 0 | 0 | 0 | 0 | 118.7 | | |
| 31 | N | 46.2 | Very low | 59.2 | Low | 142 Ų | 142 | 120.6 Ų | 120.6 | 76% | 0.759 | 67% | 0.669 | S | S | * | * | | | trans | 180 | 142.9 | 139.4 | -104.7 | -46.2 | 0 | 0 | 0 | 108.1 | K33 | N31-K33 HydrophobicContact CB-CG 4.23Å; N31-K33 PolarHBondContact O-N 3.37Å |
| 32 | L | 52 | Low | 60.5 | Low | 181 Ų | 181 | 120.2 Ų | 120.2 | 95% | 0.948 | 68% | 0.676 | S | S | * | * | | | trans | -69.3 | 60.1 | 174.9 | -158.6 | 80.1 | 0 | 0 | 0 | 110 | K34 | L32-K34 PolarHBondContact O-N 2.98Å; L32-K34 VanDerWaalsContact O-N 3.15Å |
| 33 | K | 57.4 | Low | 62.2 | Low | 173 Ų | 173 | 118.2 Ų | 118.2 | 75% | 0.752 | 69% | 0.69 | S | S | * | * | | | trans | -66.9 | 112.7 | 172.8 | -70.5 | -178.4 | 176.9 | 179 | 0 | 105.5 | N31 K35 | N31-K33 HydrophobicContact CB-CG 4.23Å; N31-K33 PolarHBondContact O-N 3.37Å; K33-K35 PolarHBondContact O-N 3.17Å |
| 34 | K | 63.1 | Low | 63.5 | Low | 192 Ų | 192 | 120 Ų | 120 | 84% | 0.835 | 69% | 0.687 | S | S | * | * | | | trans | -46.2 | 116.1 | 169.3 | -65.8 | -178.6 | 179.8 | -178.9 | 0 | 106.2 | L32 V36 | L32-K34 PolarHBondContact O-N 2.98Å; L32-K34 VanDerWaalsContact O-N 3.15Å; K34-V36 PolarHBondContact O-N 3.48Å |
| 35 | K | 72.3 | Confident | 65.1 | Low | 115 Ų | 115 | 116.6 Ų | 116.6 | 50% | 0.5 | 67% | 0.674 | S | S | . | * | | | trans | -62.5 | 136.8 | 178.5 | -63.6 | 179.9 | -176.5 | 164.8 | 0 | 105.9 | K33 G50 R51 | K33-K35 PolarHBondContact O-N 3.17Å; K35-G50 CarbonylContact C-O 3.54Å; K35-G50 CarbonylContact O-C 3.56Å; K35-G50 VanDerWaalsContact O-C 3.3Å; K35-G50 WeakPolarHBondContact O-CA 3.45Å; K35-G50 PolarHBondContact O-N 3.05Å; K35-G50 VanDerWaalsContact O-O 3.06Å; K35-R51 HydrophobicContact CB-CG 3.97Å; K35-R51 HydrophobicContact CD-CG 3.74Å; K35-R51 HydrophobicContact CG-CG 4.48Å |
| 36 | V | 78 | Confident | 66.8 | Low | 81 Ų | 81 | 112.8 Ų | 112.8 | 49% | 0.491 | 65% | 0.654 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -127.1 | 127 | 178.1 | 175.3 | 0 | 0 | 0 | 0 | 105.8 | K34 V47 I48 G50 | K34-V36 PolarHBondContact O-N 3.48Å; V36-V47 HydrophobicContact CG1-CG1 3.3Å; V36-I48 WeakPolarHBondContact CA-O 3.49Å; V36-G50 CarbonylContact C-O 3.3Å; V36-G50 WeakPolarHBondContact CA-O 3.24Å |
| 37 | S | 79.8 | Confident | 68.6 | Low | 26 Ų | 26 | 111.3 Ų | 111.3 | 18% | 0.182 | 64% | 0.64 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -95.8 | 136.9 | 174.3 | -77.5 | 0 | 0 | 0 | 0 | 108.8 | I48 G50 I52 | S37-I48 PolarHBondContact N-O 2.85Å; S37-I48 PolarHBondContact O-N 3.09Å; S37-G50 PolarHBondContact N-O 2.93Å; S37-G50 PolarHBondContact OG-O 2.77Å; S37-I52 PolarHBondContact OG-N 3.04Å |
| 38 | R | 83.6 | Confident | 69.8 | Low | 174 Ų | 174 | 107 Ų | 107 | 66% | 0.657 | 61% | 0.607 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -114.7 | 129.5 | 175.4 | -61.6 | 175.3 | 107.7 | 162.2 | 2.3 | 107.6 | E45 I46 | R38-E45 IonicContact CZ-OE1 2.84Å; R38-E45 IonicContact CZ-OE2 3.6Å; R38-E45 IonicContact NE-OE1 3.8Å; R38-E45 PolarHBondContact NE-OE1 2.91Å; R38-E45 IonicContact NE-OE2 2.74Å; R38-E45 IonicContact NH2-OE1 3.56Å; R38-E45 PolarHBondContact NH2-OE1 2.86Å; R38-E45 IonicContact NH2-OE2 3.14Å; R38-I46 WeakPolarHBondContact CA-O 3.36Å |
| 39 | V | 77.8 | Confident | 71.7 | Confident | 59 Ų | 59 | 109.6 Ų | 109.6 | 36% | 0.358 | 61% | 0.613 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -128 | 136.9 | -178.5 | -177.1 | 0 | 0 | 0 | 0 | 107.8 | I46 I48 | V39-I46 PolarHBondContact N-O 2.9Å; V39-I46 PolarHBondContact O-N 2.9Å; V39-I48 HydrophobicContact CG2-CD1 3.82Å |
| 40 | S | 79.9 | Confident | 73 | Confident | 95 Ų | 95 | 104.8 Ų | 104.8 | 66% | 0.664 | 58% | 0.584 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -105.7 | 124.8 | 174.9 | -58 | 0 | 0 | 0 | 0 | 109.7 | E44 | S40-E44 CarbonylContact C-O 3.34Å; S40-E44 VanDerWaalsContact CA-O 3.24Å; S40-E44 WeakPolarHBondContact CA-O 3.05Å |
| 41 | Y | 76.1 | Confident | 74.2 | Confident | 146 Ų | 146 | 106.7 Ų | 106.7 | 57% | 0.573 | 57% | 0.571 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -133.5 | 130.5 | 177.3 | -177.4 | -99.6 | 0 | 0 | 0 | 109.6 | G43 E44 I63 | Y41-G43 PolarHBondContact O-N 2.84Å; Y41-E44 PolarHBondContact N-O 3.02Å; Y41-E44 PolarHBondContact O-N 2.74Å; Y41-I63 HydrophobicContact CE1-CD1 3.93Å |
| 42 | A | 77.2 | Confident | 75.4 | Confident | 98 Ų | 98 | 103.8 Ų | 103.8 | 81% | 0.81 | 55% | 0.554 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 51.2 | 28.4 | -179.3 | 0 | 0 | 0 | 0 | 0 | 115.3 | E44 | A42-E44 VanDerWaalsContact C-N 3.34Š|
| 43 | G | 81.8 | Confident | 76.4 | Confident | 85 Ų | 85 | 102.8 Ų | 102.8 | 88% | 0.876 | 55% | 0.545 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 86.4 | -1.2 | -177.3 | 0 | 0 | 0 | 0 | 0 | 114.9 | Y41 | Y41-G43 PolarHBondContact O-N 2.84Š|
| 44 | E | 74.3 | Confident | 76.9 | Confident | 140 Ų | 140 | 99.9 Ų | 99.9 | 65% | 0.654 | 54% | 0.537 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -99.9 | 142 | 175.4 | -167 | 168.8 | 96.6 | 0 | 0 | 111.4 | S40 Y41 A42 | S40-E44 CarbonylContact C-O 3.34Å; S40-E44 VanDerWaalsContact CA-O 3.24Å; S40-E44 WeakPolarHBondContact CA-O 3.05Å; Y41-E44 PolarHBondContact N-O 3.02Å; Y41-E44 PolarHBondContact O-N 2.74Å; A42-E44 VanDerWaalsContact C-N 3.34Å |
| 45 | E | 81.8 | Confident | 77 | Confident | 100 Ų | 100 | 94.9 Ų | 94.9 | 47% | 0.467 | 52% | 0.519 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -95.7 | 119.8 | 175.2 | -174.2 | -175.5 | 102.2 | 0 | 0 | 110.4 | R38 | R38-E45 IonicContact CZ-OE1 2.84Å; R38-E45 IonicContact CZ-OE2 3.6Å; R38-E45 IonicContact NE-OE1 3.8Å; R38-E45 PolarHBondContact NE-OE1 2.91Å; R38-E45 IonicContact NE-OE2 2.74Å; R38-E45 IonicContact NH2-OE1 3.56Å; R38-E45 PolarHBondContact NH2-OE1 2.86Å; R38-E45 IonicContact NH2-OE2 3.14Å |
| 46 | I | 82 | Confident | 76.6 | Confident | 72 Ų | 72 | 97.1 Ų | 97.1 | 37% | 0.369 | 53% | 0.531 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.9 | 128.9 | 177.2 | -54 | 170.1 | 0 | 0 | 0 | 108.6 | R38 V39 I48 | R38-I46 WeakPolarHBondContact CA-O 3.36Å; V39-I46 PolarHBondContact N-O 2.9Å; V39-I46 PolarHBondContact O-N 2.9Å; I46-I48 HydrophobicContact CG2-CG1 4.23Å |
| 47 | V | 82.5 | Confident | 75.6 | Confident | 83 Ų | 83 | 101 Ų | 101 | 50% | 0.503 | 55% | 0.55 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.7 | 112.9 | 179.5 | -176.9 | 0 | 0 | 0 | 0 | 109.2 | V36 | V36-V47 HydrophobicContact CG1-CG1 3.3Å |
| 48 | I | 80.3 | Confident | 74.5 | Confident | 32 Ų | 32 | 106.8 Ų | 106.8 | 16% | 0.164 | 58% | 0.578 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -102.6 | 120.3 | -178.3 | -58.5 | 171.7 | 0 | 0 | 0 | 108.8 | V36 S37 V39 I46 G50 I52 | V36-I48 WeakPolarHBondContact CA-O 3.49Å; S37-I48 PolarHBondContact N-O 2.85Å; S37-I48 PolarHBondContact O-N 3.09Å; V39-I48 HydrophobicContact CG2-CD1 3.82Å; I46-I48 HydrophobicContact CG2-CG1 4.23Å; I48-G50 PolarHBondContact O-N 2.07Å; I48-I52 HydrophobicContact CD1-CD1 3.65Å |
| 49 | P | 78.9 | Confident | 73.1 | Confident | 115 Ų | 115 | 102.1 Ų | 102.1 | 75% | 0.747 | 57% | 0.569 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -69.7 | 130.8 | 173.6 | 29.5 | -32.3 | 0 | 0 | 0 | 109.6 | | |
| 50 | G | 77.8 | Confident | 72.1 | Confident | 27 Ų | 27 | 106.3 Ų | 106.3 | 28% | 0.278 | 59% | 0.588 | S | S | . | * | S | Bend | trans | 98.5 | -167 | -175.4 | 0 | 0 | 0 | 0 | 0 | 112.9 | K35 V36 S37 I48 | K35-G50 CarbonylContact C-O 3.54Å; K35-G50 CarbonylContact O-C 3.56Å; K35-G50 VanDerWaalsContact O-C 3.3Å; K35-G50 WeakPolarHBondContact O-CA 3.45Å; K35-G50 PolarHBondContact O-N 3.05Å; K35-G50 VanDerWaalsContact O-O 3.06Å; V36-G50 CarbonylContact C-O 3.3Å; V36-G50 WeakPolarHBondContact CA-O 3.24Å; S37-G50 PolarHBondContact N-O 2.93Å; S37-G50 PolarHBondContact OG-O 2.77Å; I48-G50 PolarHBondContact O-N 2.07Å |
| 51 | R | 74.8 | Confident | 70.8 | Confident | 105 Ų | 105 | 111 Ų | 111 | 40% | 0.396 | 59% | 0.592 | S | S | . | * | | | trans | -93.5 | 142.2 | 168.7 | -60.5 | 168.8 | 143.6 | 173.1 | -11.4 | 108.8 | K35 E53 D54 | K35-R51 HydrophobicContact CB-CG 3.97Å; K35-R51 HydrophobicContact CD-CG 3.74Å; K35-R51 HydrophobicContact CG-CG 4.48Å; R51-E53 PolarHBondContact O-N 3.48Å; R51-D54 VanDerWaalsContact CB-OD2 3.31Å; R51-D54 WeakPolarHBondContact CB-OD2 2.92Å; R51-D54 WeakPolarHBondContact O-CB 3.29Å; R51-D54 PolarHBondContact O-N 3.11Å |
| 52 | I | 72.2 | Confident | 69.7 | Low | 81 Ų | 81 | 109.1 Ų | 109.1 | 42% | 0.415 | 60% | 0.601 | S | S | . | * | G | 310 helix | trans | -55.8 | -31 | 172.3 | -167.9 | 64.5 | 0 | 0 | 0 | 112.7 | S37 I48 D54 L55 | S37-I52 PolarHBondContact OG-N 3.04Å; I48-I52 HydrophobicContact CD1-CD1 3.65Å; I52-D54 PolarHBondContact O-N 2.99Å; I52-L55 HydrophobicContact CD1-CD2 4.1Å; I52-L55 WeakPolarHBondContact O-CB 2.81Å; I52-L55 PolarHBondContact O-N 3.02Å |
| 53 | E | 72.6 | Confident | 69 | Low | 159 Ų | 159 | 110.3 Ų | 110.3 | 74% | 0.743 | 59% | 0.592 | S | S | * | * | G | 310 helix | trans | -67.3 | -24.1 | 177.4 | -59.1 | 167.9 | 105.5 | 0 | 0 | 113.3 | R51 L55 | R51-E53 PolarHBondContact O-N 3.48Å; E53-L55 VanDerWaalsContact C-N 3.35Å |
| 54 | D | 68.3 | Low | 67.8 | Low | 113 Ų | 113 | 115 Ų | 115 | 60% | 0.604 | 59% | 0.591 | S | S | * | * | G | 310 helix | trans | -88 | -8.4 | 178.6 | -55.9 | -37.7 | 0 | 0 | 0 | 111.5 | R51 I52 E56 | R51-D54 VanDerWaalsContact CB-OD2 3.31Å; R51-D54 WeakPolarHBondContact CB-OD2 2.92Å; R51-D54 WeakPolarHBondContact O-CB 3.29Å; R51-D54 PolarHBondContact O-N 3.11Å; I52-D54 PolarHBondContact O-N 2.99Å; D54-E56 PolarHBondContact O-N 3.42Å |
| 55 | L | 66.1 | Low | 67.1 | Low | 86 Ų | 86 | 115.4 Ų | 115.4 | 45% | 0.45 | 59% | 0.593 | S | S | . | * | S | Bend | trans | -76.7 | 106.8 | 176.9 | -165.3 | 68 | 0 | 0 | 0 | 108 | I52 E53 N57 | I52-L55 HydrophobicContact CD1-CD2 4.1Å; I52-L55 WeakPolarHBondContact O-CB 2.81Å; I52-L55 PolarHBondContact O-N 3.02Å; E53-L55 VanDerWaalsContact C-N 3.35Å; L55-N57 PolarHBondContact O-N 3.22Å |
| 56 | E | 63.3 | Low | 65.9 | Low | 162 Ų | 162 | 119.5 Ų | 119.5 | 76% | 0.757 | 61% | 0.612 | S | S | * | * | | | trans | -52.9 | 135.1 | 168 | -62.2 | -175.4 | 100.6 | 0 | 0 | 107.8 | D54 D58 | D54-E56 PolarHBondContact O-N 3.42Å; E56-D58 PolarHBondContact O-N 3.06Å |
| 57 | N | 56.8 | Low | 64.6 | Low | 164 Ų | 164 | 125.8 Ų | 125.8 | 88% | 0.877 | 63% | 0.631 | S | S | * | * | S | Bend | trans | -57.8 | 16.3 | -170.5 | -101.6 | -44.5 | 0 | 0 | 0 | 116 | L55 | L55-N57 PolarHBondContact O-N 3.22Š|
| 58 | D | 55.7 | Low | 63.3 | Low | 146 Ų | 146 | 131.1 Ų | 131.1 | 78% | 0.781 | 65% | 0.651 | S | S | * | * | | | trans | -89 | 1.3 | -167.1 | -88.2 | -41.9 | 0 | 0 | 0 | 115.3 | E56 | E56-D58 PolarHBondContact O-N 3.06Š|
| 59 | V | 54 | Low | 62.4 | Low | 76 Ų | 76 | 140.9 Ų | 140.9 | 46% | 0.461 | 70% | 0.703 | S | S | . | * | | | trans | -112.3 | 67.7 | -178.1 | -164.2 | 0 | 0 | 0 | 0 | 111.2 | Y61 | V59-Y61 HydrophobicContact CG1-CD2 3.59Å; V59-Y61 HydrophobicContact CG1-CE1 4.25Å; V59-Y61 HydrophobicContact CG1-CE2 3.1Å; V59-Y61 HydrophobicContact CG1-CG 4.34Å; V59-Y61 VanDerWaalsContact CG1-CZ 3.47Å |
| 60 | I | 57.9 | Low | 61.5 | Low | 147 Ų | 147 | 142.2 Ų | 142.2 | 75% | 0.754 | 70% | 0.701 | S | S | * | * | | | trans | -89.2 | 95.7 | 157.9 | -56.2 | 178.5 | 0 | 0 | 0 | 106.3 | S62 | I60-S62 PolarHBondContact O-N 2.88Å; I60-S62 VanDerWaalsContact O-N 3.1Å |
| 61 | Y | 51.9 | Low | 60.7 | Low | 194 Ų | 194 | 148.3 Ų | 148.3 | 76% | 0.761 | 72% | 0.724 | S | S | * | * | | | trans | -63.2 | 115.1 | 165.5 | -69.4 | -75.4 | 0 | 0 | 0 | 107.4 | V59 I63 | V59-Y61 HydrophobicContact CG1-CD2 3.59Å; V59-Y61 HydrophobicContact CG1-CE1 4.25Å; V59-Y61 HydrophobicContact CG1-CE2 3.1Å; V59-Y61 HydrophobicContact CG1-CG 4.34Å; V59-Y61 VanDerWaalsContact CG1-CZ 3.47Å; Y61-I63 PolarHBondContact O-N 3.01Å |
| 62 | S | 54.5 | Low | 59.9 | Low | 107 Ų | 107 | 150.7 Ų | 150.7 | 75% | 0.748 | 74% | 0.742 | S | S | * | * | | | trans | -70 | 100.7 | 168.9 | -59.6 | 0 | 0 | 0 | 0 | 106.3 | I60 E64 | I60-S62 PolarHBondContact O-N 2.88Å; I60-S62 VanDerWaalsContact O-N 3.1Å; S62-E64 PolarHBondContact O-N 3.15Å; S62-E64 VanDerWaalsContact O-N 3.16Å |
| 63 | I | 60.6 | Low | 59.2 | Low | 122 Ų | 122 | 154.8 Ų | 154.8 | 63% | 0.626 | 76% | 0.761 | S | S | * | * | | | trans | -73.8 | 104.4 | 170.7 | -42.1 | 169.1 | 0 | 0 | 0 | 104.3 | Y41 Y61 E65 | Y41-I63 HydrophobicContact CE1-CD1 3.93Å; Y61-I63 PolarHBondContact O-N 3.01Å; I63-E65 PolarHBondContact O-N 3.47Å |
| 64 | E | 58 | Low | 58.3 | Low | 183 Ų | 183 | 154.5 Ų | 154.5 | 86% | 0.855 | 76% | 0.762 | S | S | * | * | | | trans | -65.4 | 105.6 | 172.5 | -65.8 | -177.2 | 115.3 | 0 | 0 | 107.1 | S62 E66 | S62-E64 PolarHBondContact O-N 3.15Å; S62-E64 VanDerWaalsContact O-N 3.16Å; E64-E66 PolarHBondContact O-N 2.99Å |
| 65 | E | 59 | Low | 57.7 | Low | 150 Ų | 150 | 157.3 Ų | 157.3 | 70% | 0.701 | 77% | 0.773 | S | S | * | * | | | trans | -67.7 | 97 | 172.4 | -175.2 | -175.5 | 92.9 | 0 | 0 | 107.8 | I63 R67 | I63-E65 PolarHBondContact O-N 3.47Å; E65-R67 PolarHBondContact O-N 2.76Å; E65-R67 IonicContact OE1-NE 3.89Å |
| 66 | E | 56.3 | Low | 57.1 | Low | 185 Ų | 185 | 162.4 Ų | 162.4 | 86% | 0.864 | 80% | 0.796 | S | S | * | * | | | trans | -65.1 | 102.7 | 165.1 | -70.9 | -170.5 | 100.7 | 0 | 0 | 107.8 | E64 E68 | E64-E66 PolarHBondContact O-N 2.99Å; E66-E68 PolarHBondContact O-N 2.78Å |
| 67 | R | 55.5 | Low | 56.6 | Low | 204 Ų | 204 | 162.4 Ų | 162.4 | 77% | 0.77 | 80% | 0.799 | S | S | * | * | | | trans | -72.8 | 115.5 | 167.5 | -68.7 | -174.7 | -167.6 | 158.5 | 6.6 | 108.2 | E65 | E65-R67 PolarHBondContact O-N 2.76Å; E65-R67 IonicContact OE1-NE 3.89Å |
| 68 | E | 54.5 | Low | 56.6 | Low | 196 Ų | 196 | 162.3 Ų | 162.3 | 92% | 0.916 | 79% | 0.792 | S | S | * | * | | | trans | -73.6 | 118.2 | 162.4 | -76.1 | 176.1 | 80.7 | 0 | 0 | 108.6 | E66 | E66-E68 PolarHBondContact O-N 2.78Š|
| 69 | D | 60.7 | Low | 56.6 | Low | 237 Ų | 237 | 163.7 Ų | 163.7 | 100% | 1.267 | 79% | 0.793 | S | S | * | * | | | trans | -71.3 | 0 | 170.5 | -104.8 | -91.3 | 0 | 0 | 0 | 112.3 | | |