| 1 | M | 38.3 | Very low | 42.2 | Very low | 255 Ų | 255 | 157.8 Ų | 157.8 | 100% | 1.256 | 87% | 0.867 | S | S | * | * | | | | 0 | 136 | 0 | -73 | 174.4 | -176.4 | 0 | 0 | 108.2 | | |
| 2 | G | 38.5 | Very low | 42.1 | Very low | 84 Ų | 84 | 154.1 Ų | 154.1 | 87% | 0.866 | 86% | 0.856 | S | S | * | * | | | trans | 129.9 | 65.2 | 174.6 | 0 | 0 | 0 | 0 | 0 | 114.3 | | |
| 3 | G | 38.4 | Very low | 42.1 | Very low | 73 Ų | 73 | 149.3 Ų | 149.3 | 75% | 0.753 | 85% | 0.849 | S | S | * | * | | | trans | -102.9 | 101.4 | 170.5 | 0 | 0 | 0 | 0 | 0 | 109.4 | E5 | G3-E5 PolarHBondContact O-N 3.21Š|
| 4 | A | 45.8 | Very low | 42.1 | Very low | 99 Ų | 99 | 146.1 Ų | 146.1 | 82% | 0.818 | 84% | 0.84 | S | S | * | * | | | trans | -58.9 | 107.9 | 175.6 | 0 | 0 | 0 | 0 | 0 | 110.2 | R6 | A4-R6 PolarHBondContact O-N 2.78Š|
| 5 | E | 40.6 | Very low | 42.2 | Very low | 183 Ų | 183 | 143.5 Ų | 143.5 | 86% | 0.855 | 83% | 0.831 | S | S | * | * | | | trans | -55.1 | 100.3 | 167.9 | 38.8 | -165.8 | 86.1 | 0 | 0 | 109.7 | G3 L7 | G3-E5 PolarHBondContact O-N 3.21Å; E5-L7 PolarHBondContact O-N 2.89Å |
| 6 | R | 49.2 | Very low | 42 | Very low | 245 Ų | 245 | 140.4 Ų | 140.4 | 93% | 0.925 | 83% | 0.827 | S | S | * | * | | | trans | -68.2 | 84.7 | 167.9 | -73.3 | -175 | -164.8 | -136 | 1.9 | 107.9 | A4 A8 | A4-R6 PolarHBondContact O-N 2.78Å; R6-A8 VanDerWaalsContact C-N 3.31Å; R6-A8 PolarHBondContact O-N 2.61Å |
| 7 | L | 45.9 | Very low | 41.6 | Very low | 155 Ų | 155 | 137.1 Ų | 137.1 | 81% | 0.812 | 83% | 0.829 | S | S | * | * | | | trans | -62.2 | 99.6 | 160.5 | -167.7 | 72.4 | 0 | 0 | 0 | 106.1 | E5 R9 | E5-L7 PolarHBondContact O-N 2.89Å; L7-R9 PolarHBondContact O-N 2.98Å |
| 8 | A | 43.4 | Very low | 41.2 | Very low | 94 Ų | 94 | 131.8 Ų | 131.8 | 78% | 0.777 | 81% | 0.808 | S | S | * | * | | | trans | -58.4 | 94.9 | 169.5 | 0 | 0 | 0 | 0 | 0 | 106.7 | R6 A10 | R6-A8 VanDerWaalsContact C-N 3.31Å; R6-A8 PolarHBondContact O-N 2.61Å; A8-A10 VanDerWaalsContact C-N 3.26Å; A8-A10 PolarHBondContact O-N 3.03Å |
| 9 | R | 41.8 | Very low | 41.1 | Very low | 230 Ų | 230 | 132.6 Ų | 132.6 | 87% | 0.868 | 82% | 0.815 | S | S | * | * | | | trans | -62 | 95.7 | 176.2 | -146.9 | 178.7 | -153.2 | -123.9 | 5.1 | 104.9 | L7 R11 | L7-R9 PolarHBondContact O-N 2.98Å; R9-R11 PolarHBondContact O-N 2.83Å |
| 10 | A | 43 | Very low | 41 | Very low | 91 Ų | 91 | 129.6 Ų | 129.6 | 75% | 0.752 | 81% | 0.812 | S | S | * | * | | | trans | -58.7 | 97.5 | 167.5 | 0 | 0 | 0 | 0 | 0 | 105.2 | A8 P12 | A8-A10 VanDerWaalsContact C-N 3.26Å; A8-A10 PolarHBondContact O-N 3.03Å; A10-P12 WeakPolarHBondContact O-CD 3.03Å; A10-P12 VanDerWaalsContact O-N 3.11Å |
| 11 | R | 39 | Very low | 41.2 | Very low | 227 Ų | 227 | 129 Ų | 129 | 86% | 0.857 | 80% | 0.803 | S | S | * | * | | | trans | -52.8 | 121.2 | 165.6 | -87.4 | 174.3 | 66.7 | 175.9 | 0.3 | 104.1 | R9 A13 | R9-R11 PolarHBondContact O-N 2.83Å; R11-A13 PolarHBondContact O-N 3.5Å |
| 12 | P | 41.7 | Very low | 41.5 | Very low | 113 Ų | 113 | 121.9 Ų | 121.9 | 73% | 0.734 | 78% | 0.778 | S | S | * | * | | | trans | -58.2 | 113.5 | 168.4 | 24.2 | -29.5 | 0 | 0 | 0 | 105.2 | A10 S14 | A10-P12 WeakPolarHBondContact O-CD 3.03Å; A10-P12 VanDerWaalsContact O-N 3.11Å; P12-S14 PolarHBondContact O-N 2.94Å |
| 13 | A | 41.4 | Very low | 41.4 | Very low | 92 Ų | 92 | 125.5 Ų | 125.5 | 76% | 0.76 | 78% | 0.778 | S | S | * | * | | | trans | -63.4 | 100.1 | 159.6 | 0 | 0 | 0 | 0 | 0 | 103.7 | R11 P15 | R11-A13 PolarHBondContact O-N 3.5Å; A13-P15 WeakPolarHBondContact O-CD 3.12Å |
| 14 | S | 42.4 | Very low | 41.5 | Very low | 105 Ų | 105 | 126.3 Ų | 126.3 | 73% | 0.734 | 79% | 0.786 | S | S | * | * | | | trans | -51.6 | 115.7 | 170.6 | -59.7 | 0 | 0 | 0 | 0 | 106.4 | P12 A16 | P12-S14 PolarHBondContact O-N 2.94Å; S14-A16 PolarHBondContact O-N 2.73Å |
| 15 | P | 43.7 | Very low | 41.2 | Very low | 107 Ų | 107 | 124.2 Ų | 124.2 | 70% | 0.695 | 77% | 0.774 | S | S | * | * | | | trans | -59.6 | 128.6 | 168.2 | 24.7 | -28.8 | 0 | 0 | 0 | 106 | A13 G17 | A13-P15 WeakPolarHBondContact O-CD 3.12Å; P15-G17 PolarHBondContact O-N 2.66Å |
| 16 | A | 38.2 | Very low | 41.4 | Very low | 94 Ų | 94 | 120 Ų | 120 | 78% | 0.777 | 76% | 0.761 | S | S | * | * | | | trans | -45.6 | 136.1 | 171.1 | 0 | 0 | 0 | 0 | 0 | 108.8 | S14 G18 | S14-A16 PolarHBondContact O-N 2.73Å; A16-G18 PolarHBondContact O-N 2.81Å |
| 17 | G | 36.5 | Very low | 41.1 | Very low | 83 Ų | 83 | 110.6 Ų | 110.6 | 86% | 0.856 | 74% | 0.74 | S | S | * | * | | | trans | -49.1 | 111.4 | 177.3 | 0 | 0 | 0 | 0 | 0 | 110.4 | P15 | P15-G17 PolarHBondContact O-N 2.66Š|
| 18 | G | 34.7 | Very low | 41 | Very low | 43 Ų | 43 | 105.5 Ų | 105.5 | 44% | 0.443 | 72% | 0.717 | S | S | . | * | | | trans | -93.2 | 144.9 | 156.5 | 0 | 0 | 0 | 0 | 0 | 107.9 | A16 G20 | A16-G18 PolarHBondContact O-N 2.81Å; G18-G20 PolarHBondContact O-N 2.77Å |
| 19 | P | 39.1 | Very low | 41.3 | Very low | 147 Ų | 147 | 109 Ų | 109 | 96% | 0.955 | 71% | 0.71 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.1 | 100.4 | 177.4 | 28.6 | -31.1 | 0 | 0 | 0 | 108.5 | | |
| 20 | G | 39.3 | Very low | 41.4 | Very low | 72 Ų | 72 | 103.4 Ų | 103.4 | 74% | 0.742 | 70% | 0.697 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 170.2 | -12 | 178.6 | 0 | 0 | 0 | 0 | 0 | 116.7 | G18 S22 | G18-G20 PolarHBondContact O-N 2.77Å; G20-S22 VanDerWaalsContact C-N 3.32Å; G20-S22 PolarHBondContact O-N 3.02Å; G20-S22 VanDerWaalsContact O-N 3.11Å |
| 21 | D | 43.7 | Very low | 41.5 | Very low | 116 Ų | 116 | 101.3 Ų | 101.3 | 62% | 0.62 | 68% | 0.679 | S | S | * | * | | | trans | -86.1 | 70.9 | 175.3 | -75.3 | -92.3 | 0 | 0 | 0 | 111.4 | R29 | D21-R29 IonicContact OD1-NH2 2.93Å; D21-R29 PolarHBondContact OD1-NH2 3.06Å |
| 22 | S | 45.3 | Very low | 41.7 | Very low | 106 Ų | 106 | 96.5 Ų | 96.5 | 74% | 0.741 | 67% | 0.666 | S | S | * | * | | | trans | -135.8 | 87.7 | 161.1 | -64.9 | 0 | 0 | 0 | 0 | 108.5 | G20 | G20-S22 VanDerWaalsContact C-N 3.32Å; G20-S22 PolarHBondContact O-N 3.02Å; G20-S22 VanDerWaalsContact O-N 3.11Å |
| 23 | D | 37.3 | Very low | 41.9 | Very low | 161 Ų | 161 | 96.3 Ų | 96.3 | 86% | 0.861 | 66% | 0.658 | S | S | * | * | S | Bend | | 172.5 | 147.1 | 118.7 | -110.8 | -88.3 | 0 | 0 | 0 | 110 | G25 | D23-G25 PolarHBondContact O-N 2.77Š|
| 24 | G | 40.5 | Very low | 42 | Very low | 89 Ų | 89 | 101 Ų | 101 | 92% | 0.918 | 66% | 0.664 | S | S | * | * | | | trans | -63.7 | 67 | -173.3 | 0 | 0 | 0 | 0 | 0 | 115.5 | | |
| 25 | G | 38.3 | Very low | 42 | Very low | 55 Ų | 55 | 98.6 Ų | 98.6 | 57% | 0.567 | 66% | 0.656 | S | S | * | * | | | trans | -100.9 | 136.8 | 173.6 | 0 | 0 | 0 | 0 | 0 | 112.1 | D23 G27 | D23-G25 PolarHBondContact O-N 2.77Å; G25-G27 PolarHBondContact O-N 3.37Å |
| 26 | T | 45.6 | Very low | 42 | Very low | 96 Ų | 96 | 103.7 Ų | 103.7 | 59% | 0.589 | 66% | 0.662 | S | S | * | * | | | trans | -51.9 | 89.7 | 160.9 | -65.3 | 0 | 0 | 0 | 0 | 109.6 | G53 | T26-G53 PolarHBondContact OG1-N 2.9Š|
| 27 | G | 42.3 | Very low | 42.3 | Very low | 47 Ų | 47 | 105.4 Ų | 105.4 | 49% | 0.485 | 66% | 0.662 | S | S | . | * | | | trans | -111.4 | 122.1 | -178.4 | 0 | 0 | 0 | 0 | 0 | 109.2 | G25 R29 | G25-G27 PolarHBondContact O-N 3.37Å; G27-R29 PolarHBondContact O-N 3.48Å |
| 28 | C | 43.6 | Very low | 42.7 | Very low | 47 Ų | 47 | 110.8 Ų | 110.8 | 32% | 0.318 | 66% | 0.657 | S | S | . | * | | | trans | -69.9 | 108.4 | 166.4 | -58 | 0 | 0 | 0 | 0 | 108.4 | L30 Y48 C50 | C28-L30 PolarHBondContact O-N 2.81Å; C28-Y48 HydrophobicContact CB-CD2 4.35Å; C28-Y48 HydrophobicContact CB-CE1 3.67Å; C28-Y48 HydrophobicContact CB-CE2 3.36Å; C28-Y48 WeakPolarHBondContact CB-OH 3.26Å; C28-Y48 VanDerWaalsContact SG-CZ 3.57Å; C28-Y48 PolarHBondContact SG-OH 3.08Å; C28-C50 HydrophobicContact CB-CB 4.01Å; C28-C50 WeakPolarHBondContact CB-SG 3.13Å; C28-C50 WeakPolarHBondContact SG-CB 3.17Å; C28-C50 CovalentContact SG-SG 2.04Å; C28-C50 PolarHBondContact SG-SG 2.07Å |
| 29 | R | 49.2 | Very low | 43.3 | Very low | 169 Ų | 169 | 112.8 Ų | 112.8 | 64% | 0.638 | 67% | 0.669 | S | S | * | * | B | Isolated β-bridge | trans | -75.4 | 120.6 | 175.8 | -79 | -178.3 | 169.2 | 179.3 | -5.8 | 108.1 | D21 G27 A31 | D21-R29 IonicContact OD1-NH2 2.93Å; D21-R29 PolarHBondContact OD1-NH2 3.06Å; G27-R29 PolarHBondContact O-N 3.48Å; R29-A31 PolarHBondContact O-N 2.8Å |
| 30 | L | 44.5 | Very low | 43.6 | Very low | 112 Ų | 112 | 109.4 Ų | 109.4 | 59% | 0.586 | 65% | 0.653 | S | S | * | * | | | trans | -67.5 | 83.8 | 165.9 | -167.1 | 81.2 | 0 | 0 | 0 | 107.6 | C28 H32 Y48 | C28-L30 PolarHBondContact O-N 2.81Å; L30-H32 PolarHBondContact O-N 3.39Å; L30-H32 VanDerWaalsContact O-N 3.09Å; L30-Y48 HydrophobicContact CD1-CD2 4.09Å |
| 31 | A | 45.3 | Very low | 43.9 | Very low | 46 Ų | 46 | 108.9 Ų | 108.9 | 38% | 0.38 | 65% | 0.648 | S | S | . | * | | | trans | -73.8 | 101.9 | 169.5 | 0 | 0 | 0 | 0 | 0 | 106.7 | R29 L33 | R29-A31 PolarHBondContact O-N 2.8Å; A31-L33 PolarHBondContact O-N 2.77Å |
| 32 | H | 43.5 | Very low | 44.4 | Very low | 126 Ų | 126 | 104.5 Ų | 104.5 | 58% | 0.583 | 63% | 0.63 | S | S | * | * | | | trans | -58.7 | 91.9 | 156.1 | -110.4 | -109.3 | 0 | 0 | 0 | 106.1 | L30 Q34 W46 | L30-H32 PolarHBondContact O-N 3.39Å; L30-H32 VanDerWaalsContact O-N 3.09Å; H32-Q34 PolarHBondContact O-N 2.79Å; H32-W46 AromaticContact CD2-CZ3 3.92Å; H32-W46 AromaticContact CE1-CZ3 3.69Å; H32-W46 AromaticContact NE2-CH2 3.82Å; H32-W46 AromaticContact NE2-CZ3 3.12Å; H32-W46 WeakPolarHBondContact NE2-CZ3 3.21Å |
| 33 | L | 45.9 | Very low | 44.6 | Very low | 109 Ų | 109 | 104.2 Ų | 104.2 | 57% | 0.571 | 61% | 0.614 | S | S | * | * | | | trans | -60.5 | 100 | 164 | -94.4 | 139.5 | 0 | 0 | 0 | 104.6 | A31 G35 | A31-L33 PolarHBondContact O-N 2.77Å; L33-G35 PolarHBondContact O-N 2.9Å |
| 34 | Q | 42.9 | Very low | 45.4 | Very low | 190 Ų | 190 | 102.7 Ų | 102.7 | 89% | 0.888 | 60% | 0.596 | S | S | * | * | | | trans | -64.2 | 37.7 | 159.6 | -76.4 | -176.5 | -8.5 | 0 | 0 | 109.9 | H32 R36 | H32-Q34 PolarHBondContact O-N 2.79Å; Q34-R36 VanDerWaalsContact C-N 3.25Å; Q34-R36 PolarHBondContact O-N 2.93Å |
| 35 | G | 42.8 | Very low | 46.1 | Very low | 55 Ų | 55 | 104.5 Ų | 104.5 | 57% | 0.567 | 58% | 0.581 | S | S | * | * | S | Bend | trans | -72.6 | 94.3 | 159.5 | 0 | 0 | 0 | 0 | 0 | 104.9 | L33 V37 | L33-G35 PolarHBondContact O-N 2.9Å; G35-V37 PolarHBondContact O-N 2.81Å |
| 36 | R | 42.9 | Very low | 46.9 | Very low | 214 Ų | 214 | 105.9 Ų | 105.9 | 81% | 0.808 | 57% | 0.569 | S | S | * | * | | | trans | 16.2 | 102.4 | 168.7 | -69.7 | 175.6 | 177.1 | 167.2 | -2 | 111.8 | Q34 R38 | Q34-R36 VanDerWaalsContact C-N 3.25Å; Q34-R36 PolarHBondContact O-N 2.93Å; R36-R38 PolarHBondContact O-N 2.76Å |
| 37 | V | 45.1 | Very low | 47.3 | Very low | 130 Ų | 130 | 102.6 Ų | 102.6 | 79% | 0.788 | 55% | 0.549 | S | S | * | . | | | trans | -58.9 | 82.1 | 155.8 | -176.5 | 0 | 0 | 0 | 0 | 105.6 | G35 A39 | G35-V37 PolarHBondContact O-N 2.81Å; V37-A39 HydrophobicContact CG1-CB 4.39Å; V37-A39 PolarHBondContact O-N 3.09Å |
| 38 | R | 45.6 | Very low | 47.8 | Very low | 197 Ų | 197 | 105.1 Ų | 105.1 | 74% | 0.743 | 55% | 0.545 | S | S | * | . | | | trans | -68.8 | 90.9 | 156.3 | -93.2 | -172 | 164.4 | -172.4 | -4.3 | 101.9 | R36 A40 | R36-R38 PolarHBondContact O-N 2.76Å; R38-A40 HydrophobicContact CB-CB 4.08Å; R38-A40 PolarHBondContact O-N 3.4Å |
| 39 | A | 46.6 | Very low | 48.4 | Very low | 84 Ų | 84 | 103.9 Ų | 103.9 | 69% | 0.694 | 54% | 0.537 | S | S | * | . | | | trans | -62.2 | 38.3 | 154.2 | 0 | 0 | 0 | 0 | 0 | 110.1 | V37 G41 | V37-A39 HydrophobicContact CG1-CB 4.39Å; V37-A39 PolarHBondContact O-N 3.09Å; A39-G41 PolarHBondContact O-N 2.74Å |
| 40 | A | 44.6 | Very low | 48.6 | Very low | 76 Ų | 76 | 97.8 Ų | 97.8 | 63% | 0.628 | 52% | 0.52 | S | S | * | . | S | Bend | trans | -84.9 | 89.5 | 170.2 | 0 | 0 | 0 | 0 | 0 | 105.3 | R38 | R38-A40 HydrophobicContact CB-CB 4.08Å; R38-A40 PolarHBondContact O-N 3.4Å |
| 41 | G | 47 | Very low | 49 | Very low | 61 Ų | 61 | 94 Ų | 94 | 63% | 0.629 | 51% | 0.508 | S | S | * | . | S | Bend | trans | 101.6 | 17.4 | 165.8 | 0 | 0 | 0 | 0 | 0 | 117.3 | A39 Y43 | A39-G41 PolarHBondContact O-N 2.74Å; G41-Y43 WeakPolarHBondContact O-CD2 3.39Å; G41-Y43 WeakPolarHBondContact O-CE2 3.12Å |
| 42 | G | 52.7 | Low | 49 | Very low | 25 Ų | 25 | 94.3 Ų | 94.3 | 26% | 0.258 | 51% | 0.507 | S | S | . | . | S | Bend | trans | 72 | 57.5 | 172.5 | 0 | 0 | 0 | 0 | 0 | 113.3 | Q69 L70 | G42-Q69 CarbonylContact O-C 3.56Å; G42-L70 VanDerWaalsContact C-CB 3.49Å; G42-L70 CarbonylContact O-C 3.39Å; G42-L70 WeakPolarHBondContact O-CA 3.24Å; G42-L70 VanDerWaalsContact O-CB 3.26Å; G42-L70 WeakPolarHBondContact O-CB 3.4Å; G42-L70 PolarHBondContact O-N 3.19Å |
| 43 | Y | 51.1 | Low | 49.2 | Very low | 99 Ų | 99 | 90.7 Ų | 90.7 | 39% | 0.388 | 50% | 0.504 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -135.6 | 138.9 | 170.9 | -62.8 | -104.6 | 0 | 0 | 0 | 109.5 | G41 T67 D68 Q69 | G41-Y43 WeakPolarHBondContact O-CD2 3.39Å; G41-Y43 WeakPolarHBondContact O-CE2 3.12Å; Y43-T67 HydrophobicContact CD1-CG2 4Å; Y43-D68 CarbonylContact C-O 3.46Å; Y43-D68 VanDerWaalsContact CA-O 3.24Å; Y43-D68 WeakPolarHBondContact CA-O 3.35Å; Y43-Q69 HydrophobicContact CD1-CB 3.74Å; Y43-Q69 HydrophobicContact CD1-CG 3.58Å; Y43-Q69 HydrophobicContact CE1-CB 3.63Å; Y43-Q69 HydrophobicContact CE1-CG 3.2Å; Y43-Q69 VanDerWaalsContact CE1-NE2 3.34Å; Y43-Q69 PolarHBondContact OH-NE2 3.39Å |
| 44 | R | 54.3 | Low | 49 | Very low | 130 Ų | 130 | 88.1 Ų | 88.1 | 49% | 0.491 | 50% | 0.495 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.9 | 116.7 | 170.2 | -88.1 | -176.6 | 150.9 | -148 | -10.7 | 109.5 | D68 L70 | R44-D68 HydrophobicContact CB-CB 4.43Å; R44-D68 PolarHBondContact N-O 2.04Å; R44-D68 PolarHBondContact O-N 2.81Å; R44-L70 HydrophobicContact CB-CD2 4.3Å; R44-L70 HydrophobicContact CB-CG 4.37Å; R44-L70 HydrophobicContact CG-CD1 3.85Å; R44-L70 HydrophobicContact CG-CD2 3.81Å; R44-L70 HydrophobicContact CG-CG 3.95Å |
| 45 | Q | 53.8 | Low | 49.1 | Very low | 127 Ų | 127 | 85.4 Ų | 85.4 | 59% | 0.593 | 49% | 0.494 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -96.9 | 133 | 171.9 | -62.7 | -156.2 | 9.2 | 0 | 0 | 110.9 | N65 T67 | Q45-N65 PolarHBondContact OE1-ND2 3.11Å; Q45-N65 VanDerWaalsContact OE1-ND2 3.08Å; Q45-T67 HydrophobicContact CG-CG2 3.96Å; Q45-T67 WeakPolarHBondContact CG-OG1 3.07Å |
| 46 | W | 56 | Low | 48.9 | Very low | 84 Ų | 84 | 91.6 Ų | 91.6 | 32% | 0.318 | 51% | 0.51 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -121 | 133.2 | 173.6 | -55.2 | 90.1 | 0 | 0 | 0 | 107.5 | H32 N65 K66 | H32-W46 AromaticContact CD2-CZ3 3.92Å; H32-W46 AromaticContact CE1-CZ3 3.69Å; H32-W46 AromaticContact NE2-CH2 3.82Å; H32-W46 AromaticContact NE2-CZ3 3.12Å; H32-W46 WeakPolarHBondContact NE2-CZ3 3.21Å; W46-N65 CarbonylContact O-C 3.6Å; W46-N65 WeakPolarHBondContact O-CA 3.08Å; W46-K66 PolarHBondContact N-O 2.95Å; W46-K66 PolarHBondContact O-N 2.98Å |
| 47 | S | 53.1 | Low | 48.8 | Very low | 26 Ų | 26 | 87.7 Ų | 87.7 | 18% | 0.182 | 50% | 0.501 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -118.8 | 122.8 | 174 | -71.3 | 0 | 0 | 0 | 0 | 107.8 | N65 | S47-N65 PolarHBondContact OG-ND2 2.67Å |
| 48 | Y | 54.1 | Low | 48.8 | Very low | 101 Ų | 101 | 89 Ų | 89 | 40% | 0.396 | 51% | 0.509 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -111.1 | 118.8 | 178.8 | -176.5 | -116.2 | 0 | 0 | 0 | 108.1 | C28 L30 C50 C63 S64 | C28-Y48 HydrophobicContact CB-CD2 4.35Å; C28-Y48 HydrophobicContact CB-CE1 3.67Å; C28-Y48 HydrophobicContact CB-CE2 3.36Å; C28-Y48 WeakPolarHBondContact CB-OH 3.26Å; C28-Y48 VanDerWaalsContact SG-CZ 3.57Å; C28-Y48 PolarHBondContact SG-OH 3.08Å; L30-Y48 HydrophobicContact CD1-CD2 4.09Å; Y48-C50 WeakPolarHBondContact CE1-SG 3.22Å; Y48-C63 CarbonylContact O-C 3.59Å; Y48-C63 WeakPolarHBondContact O-CA 3.35Å; Y48-S64 PolarHBondContact N-O 2.93Å; Y48-S64 PolarHBondContact O-N 3.36Å |
| 49 | C | 56.5 | Low | 48.6 | Very low | 21 Ų | 21 | 83 Ų | 83 | 14% | 0.142 | 49% | 0.49 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.6 | 108.1 | 177.8 | -65.3 | 0 | 0 | 0 | 0 | 107.8 | R61 C63 | C49-R61 HydrophobicContact CB-CG 4.12Å; C49-C63 HydrophobicContact CB-CB 4.31Å; C49-C63 WeakPolarHBondContact CB-SG 2.85Å; C49-C63 WeakPolarHBondContact SG-CB 3.03Å; C49-C63 CovalentContact SG-SG 2.07Å; C49-C63 PolarHBondContact SG-SG 3.06Å |
| 50 | C | 52.5 | Low | 48.5 | Very low | 41 Ų | 41 | 83 Ų | 83 | 28% | 0.277 | 49% | 0.49 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -83.8 | 130.7 | 168.8 | -69.5 | 0 | 0 | 0 | 0 | 109.3 | C28 Y48 T62 | C28-C50 HydrophobicContact CB-CB 4.01Å; C28-C50 WeakPolarHBondContact CB-SG 3.13Å; C28-C50 WeakPolarHBondContact SG-CB 3.17Å; C28-C50 CovalentContact SG-SG 2.04Å; C28-C50 PolarHBondContact SG-SG 2.07Å; Y48-C50 WeakPolarHBondContact CE1-SG 3.22Å; C50-T62 PolarHBondContact N-O 3.44Å |
| 51 | G | 51.9 | Low | 48.8 | Very low | 33 Ų | 33 | 88.8 Ų | 88.8 | 34% | 0.34 | 50% | 0.495 | S | S | . | . | | | trans | -112.6 | 140.7 | 161.3 | 0 | 0 | 0 | 0 | 0 | 108.3 | | |
| 52 | S | 46.5 | Very low | 49 | Very low | 51 Ų | 51 | 90.5 Ų | 90.5 | 36% | 0.357 | 49% | 0.494 | S | S | . | . | | | trans | -79 | 135.6 | 162.7 | 116.7 | 0 | 0 | 0 | 0 | 108.5 | S54 Q59 | S52-S54 PolarHBondContact O-N 2.79Å; S52-Q59 PolarHBondContact OG-OE1 2.94Å |
| 53 | G | 47.4 | Very low | 48.9 | Very low | 51 Ų | 51 | 92.7 Ų | 92.7 | 53% | 0.526 | 50% | 0.504 | S | S | . | . | | | trans | -71.3 | 34.5 | -171.9 | 0 | 0 | 0 | 0 | 0 | 114.7 | T26 P55 | T26-G53 PolarHBondContact OG1-N 2.9Å; G53-P55 WeakPolarHBondContact O-CD 3.48Å |
| 54 | S | 40.8 | Very low | 49 | Very low | 54 Ų | 54 | 91.4 Ų | 91.4 | 38% | 0.378 | 51% | 0.51 | S | S | . | . | | | trans | -89.4 | 113.3 | 176.9 | -63 | 0 | 0 | 0 | 0 | 109.9 | S52 M56 | S52-S54 PolarHBondContact O-N 2.79Å; S54-M56 PolarHBondContact O-N 2.8Å |
| 55 | P | 45.4 | Very low | 48.9 | Very low | 133 Ų | 133 | 89.3 Ų | 89.3 | 86% | 0.864 | 51% | 0.509 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -70.5 | 1.4 | -169.5 | 26.2 | -34 | 0 | 0 | 0 | 115.4 | G53 | G53-P55 WeakPolarHBondContact O-CD 3.48Š|
| 56 | M | 38.1 | Very low | 48.9 | Very low | 185 Ų | 185 | 90 Ų | 90 | 91% | 0.911 | 51% | 0.51 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -135.1 | 7.2 | -175.1 | -88.3 | -148.7 | 168.8 | 0 | 0 | 116.5 | S54 | S54-M56 PolarHBondContact O-N 2.8Š|
| 57 | Q | 41.4 | Very low | 48.9 | Very low | 133 Ų | 133 | 89.1 Ų | 89.1 | 62% | 0.621 | 51% | 0.514 | S | S | * | . | | | trans | -111.2 | 127.9 | 172 | -66.6 | -177.5 | 19.3 | 0 | 0 | 109.2 | Q59 | Q57-Q59 HydrophobicContact CB-CB 4.46Å; Q57-Q59 HydrophobicContact CB-CG 3.64Å; Q57-Q59 PolarHBondContact O-N 2.95Å |
| 58 | T | 44.8 | Very low | 48.9 | Very low | 156 Ų | 156 | 91.5 Ų | 91.5 | 96% | 0.957 | 52% | 0.524 | S | S | * | . | | | trans | -57.7 | 52 | 158.1 | -37 | 0 | 0 | 0 | 0 | 109.5 | A60 | T58-A60 PolarHBondContact O-N 2.87Š|
| 59 | Q | 42.8 | Very low | 48.9 | Very low | 73 Ų | 73 | 92.5 Ų | 92.5 | 34% | 0.341 | 53% | 0.533 | S | S | . | . | | | trans | -69.8 | 121.2 | -178.6 | -88.1 | 172.9 | 26.4 | 0 | 0 | 106.6 | S52 Q57 R61 | S52-Q59 PolarHBondContact OG-OE1 2.94Å; Q57-Q59 HydrophobicContact CB-CB 4.46Å; Q57-Q59 HydrophobicContact CB-CG 3.64Å; Q57-Q59 PolarHBondContact O-N 2.95Å; Q59-R61 PolarHBondContact O-N 3.22Å |
| 60 | A | 43.1 | Very low | 48.7 | Very low | 84 Ų | 84 | 95.5 Ų | 95.5 | 69% | 0.694 | 55% | 0.547 | S | S | * | . | | | trans | -38 | 110.9 | 174.3 | 0 | 0 | 0 | 0 | 0 | 108.6 | T58 T62 | T58-A60 PolarHBondContact O-N 2.87Å; A60-T62 PolarHBondContact O-N 2.9Å |
| 61 | R | 52.3 | Low | 48.6 | Very low | 196 Ų | 196 | 95.9 Ų | 95.9 | 74% | 0.74 | 56% | 0.558 | S | S | * | * | | | trans | -72.2 | 91.2 | 174.8 | -153.1 | 179.3 | -84.2 | -167.6 | -6.7 | 104.8 | C49 Q59 C63 | C49-R61 HydrophobicContact CB-CG 4.12Å; Q59-R61 PolarHBondContact O-N 3.22Å; R61-C63 PolarHBondContact O-N 2.98Å |
| 62 | T | 51 | Low | 48.4 | Very low | 97 Ų | 97 | 104 Ų | 104 | 60% | 0.595 | 58% | 0.584 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -69.2 | 103.3 | 177.1 | -53.9 | 0 | 0 | 0 | 0 | 106.7 | C50 A60 | C50-T62 PolarHBondContact N-O 3.44Å; A60-T62 PolarHBondContact O-N 2.9Å |
| 63 | C | 50 | Low | 48.3 | Very low | 71 Ų | 71 | 109.2 Ų | 109.2 | 48% | 0.48 | 61% | 0.605 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -98.2 | 114.7 | 176.3 | -68.1 | 0 | 0 | 0 | 0 | 108.1 | Y48 C49 R61 | Y48-C63 CarbonylContact O-C 3.59Å; Y48-C63 WeakPolarHBondContact O-CA 3.35Å; C49-C63 HydrophobicContact CB-CB 4.31Å; C49-C63 WeakPolarHBondContact CB-SG 2.85Å; C49-C63 WeakPolarHBondContact SG-CB 3.03Å; C49-C63 CovalentContact SG-SG 2.07Å; C49-C63 PolarHBondContact SG-SG 3.06Å; R61-C63 PolarHBondContact O-N 2.98Å |
| 64 | S | 53.4 | Low | 48.1 | Very low | 73 Ų | 73 | 111.6 Ų | 111.6 | 51% | 0.51 | 61% | 0.611 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -93.7 | 126.4 | 171 | -63.7 | 0 | 0 | 0 | 0 | 108.5 | Y48 | Y48-S64 PolarHBondContact N-O 2.93Å; Y48-S64 PolarHBondContact O-N 3.36Å |
| 65 | N | 51 | Low | 48.6 | Very low | 86 Ų | 86 | 117 Ų | 117 | 46% | 0.46 | 64% | 0.635 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -94.5 | 124.9 | 170.5 | -174.3 | -54.4 | 0 | 0 | 0 | 108.7 | Q45 W46 S47 T67 | Q45-N65 PolarHBondContact OE1-ND2 3.11Å; Q45-N65 VanDerWaalsContact OE1-ND2 3.08Å; W46-N65 CarbonylContact O-C 3.6Å; W46-N65 WeakPolarHBondContact O-CA 3.08Å; S47-N65 PolarHBondContact OG-ND2 2.67Å; N65-T67 PolarHBondContact OD1-OG1 2.49Å; N65-T67 VanDerWaalsContact OD1-OG1 3.06Å |
| 66 | K | 54.7 | Low | 48.5 | Very low | 142 Ų | 142 | 118.4 Ų | 118.4 | 62% | 0.617 | 63% | 0.63 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -108.4 | 116.9 | 167.6 | -172.5 | 176.8 | -176.3 | -177.8 | 0 | 108.1 | W46 | W46-K66 PolarHBondContact N-O 2.95Å; W46-K66 PolarHBondContact O-N 2.98Å |
| 67 | T | 55.3 | Low | 48.6 | Very low | 65 Ų | 65 | 121 Ų | 121 | 40% | 0.399 | 63% | 0.631 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -102.4 | 119.8 | 171 | -62.2 | 0 | 0 | 0 | 0 | 108.6 | Y43 Q45 N65 | Y43-T67 HydrophobicContact CD1-CG2 4Å; Q45-T67 HydrophobicContact CG-CG2 3.96Å; Q45-T67 WeakPolarHBondContact CG-OG1 3.07Å; N65-T67 PolarHBondContact OD1-OG1 2.49Å; N65-T67 VanDerWaalsContact OD1-OG1 3.06Å |
| 68 | D | 54.7 | Low | 48.5 | Very low | 75 Ų | 75 | 121.7 Ų | 121.7 | 40% | 0.401 | 68% | 0.675 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -99.5 | 127.2 | 171.9 | -158.2 | -103.4 | 0 | 0 | 0 | 108.1 | Y43 R44 L70 | Y43-D68 CarbonylContact C-O 3.46Å; Y43-D68 VanDerWaalsContact CA-O 3.24Å; Y43-D68 WeakPolarHBondContact CA-O 3.35Å; R44-D68 HydrophobicContact CB-CB 4.43Å; R44-D68 PolarHBondContact N-O 2.04Å; R44-D68 PolarHBondContact O-N 2.81Å; D68-L70 PolarHBondContact O-N 3.23Å |
| 69 | Q | 52.5 | Low | 48.7 | Very low | 123 Ų | 123 | 120 Ų | 120 | 58% | 0.575 | 66% | 0.66 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -76.4 | 117.5 | 169.7 | -43.1 | -160 | -29.1 | 0 | 0 | 107 | G42 Y43 G71 | G42-Q69 CarbonylContact O-C 3.56Å; Y43-Q69 HydrophobicContact CD1-CB 3.74Å; Y43-Q69 HydrophobicContact CD1-CG 3.58Å; Y43-Q69 HydrophobicContact CE1-CB 3.63Å; Y43-Q69 HydrophobicContact CE1-CG 3.2Å; Y43-Q69 VanDerWaalsContact CE1-NE2 3.34Å; Y43-Q69 PolarHBondContact OH-NE2 3.39Å; Q69-G71 PolarHBondContact O-N 2.99Å |
| 70 | L | 53.8 | Low | 49 | Very low | 83 Ų | 83 | 122.4 Ų | 122.4 | 44% | 0.435 | 68% | 0.677 | S | S | . | * | | | trans | -71 | 66.7 | 163.2 | -56.2 | 169.6 | 0 | 0 | 0 | 108.8 | G42 R44 D68 | G42-L70 VanDerWaalsContact C-CB 3.49Å; G42-L70 CarbonylContact O-C 3.39Å; G42-L70 WeakPolarHBondContact O-CA 3.24Å; G42-L70 VanDerWaalsContact O-CB 3.26Å; G42-L70 WeakPolarHBondContact O-CB 3.4Å; G42-L70 PolarHBondContact O-N 3.19Å; R44-L70 HydrophobicContact CB-CD2 4.3Å; R44-L70 HydrophobicContact CB-CG 4.37Å; R44-L70 HydrophobicContact CG-CD1 3.85Å; R44-L70 HydrophobicContact CG-CD2 3.81Å; R44-L70 HydrophobicContact CG-CG 3.95Å; D68-L70 PolarHBondContact O-N 3.23Å |
| 71 | G | 50.4 | Low | 49.3 | Very low | 50 Ų | 50 | 124.6 Ų | 124.6 | 52% | 0.515 | 68% | 0.676 | S | S | . | * | S | Bend | trans | -141.6 | 96.3 | 177.4 | 0 | 0 | 0 | 0 | 0 | 107.8 | Q69 | Q69-G71 PolarHBondContact O-N 2.99Š|
| 72 | K | 47.6 | Very low | 49.1 | Very low | 202 Ų | 202 | 120.4 Ų | 120.4 | 88% | 0.878 | 67% | 0.673 | S | S | * | * | | | trans | 84.3 | 67.7 | -179.2 | -48.6 | -176.2 | -175.8 | -177.5 | 0 | 115.4 | P74 | K72-P74 WeakPolarHBondContact O-CD 3.4Š|
| 73 | M | 43 | Very low | 49 | Very low | 162 Ų | 162 | 121.8 Ų | 121.8 | 80% | 0.798 | 68% | 0.677 | S | S | * | * | | | trans | -65.8 | 120.8 | 139.8 | -71.3 | -167.5 | -166.7 | 0 | 0 | 105.8 | D75 | M73-D75 PolarHBondContact O-N 2.72Š|
| 74 | P | 43.6 | Very low | 48.9 | Very low | 101 Ų | 101 | 125.2 Ų | 125.2 | 66% | 0.656 | 69% | 0.691 | S | S | * | * | | | trans | -64.1 | 132.3 | 166 | 29.3 | -32.3 | 0 | 0 | 0 | 107.3 | K72 Q76 | K72-P74 WeakPolarHBondContact O-CD 3.4Å; P74-Q76 HydrophobicContact CB-CG 3.87Å; P74-Q76 HydrophobicContact CG-CG 4.19Å; P74-Q76 PolarHBondContact O-N 2.76Å |
| 75 | D | 50.9 | Low | 48.6 | Very low | 167 Ų | 167 | 128.9 Ų | 128.9 | 89% | 0.893 | 70% | 0.703 | S | S | * | * | | | trans | -63.3 | 64.5 | 173.8 | -124.7 | -75.6 | 0 | 0 | 0 | 110.3 | M73 | M73-D75 PolarHBondContact O-N 2.72Š|
| 76 | Q | 44.8 | Very low | 48.4 | Very low | 163 Ų | 163 | 132.2 Ų | 132.2 | 76% | 0.762 | 72% | 0.722 | S | S | * | * | | | trans | -106.2 | 44.4 | -173.7 | -72 | -111 | -60 | 0 | 0 | 112.2 | P74 | P74-Q76 HydrophobicContact CB-CG 3.87Å; P74-Q76 HydrophobicContact CG-CG 4.19Å; P74-Q76 PolarHBondContact O-N 2.76Å |
| 77 | Y | 39.7 | Very low | 47.9 | Very low | 238 Ų | 238 | 131.4 Ų | 131.4 | 93% | 0.933 | 73% | 0.731 | S | S | * | * | | | trans | -126.4 | 77.1 | 154.1 | -74 | -78.8 | 0 | 0 | 0 | 108 | | |
| 78 | G | 38.6 | Very low | 47.2 | Very low | 148 Ų | 148 | 137.5 Ų | 137.5 | 100% | 1.526 | 76% | 0.761 | S | S | * | * | | | trans | -105 | 0 | 161.2 | 0 | 0 | 0 | 0 | 0 | 109.9 | | |