| 1 | M | 39.3 | Very low | 40 | Very low | 239 Ų | 239 | 140.6 Ų | 140.6 | 100% | 1.177 | 82% | 0.823 | S | S | * | * | | | | 0 | 77.7 | 0 | -63.6 | 179.7 | 165.8 | 0 | 0 | 105.7 | | |
| 2 | S | 38.6 | Very low | 39.8 | Very low | 111 Ų | 111 | 137.9 Ų | 137.9 | 78% | 0.776 | 81% | 0.813 | S | S | * | * | | | | 72.6 | 84.2 | 99.5 | -57.4 | 0 | 0 | 0 | 0 | 111 | | |
| 3 | S | 41.7 | Very low | 39.2 | Very low | 109 Ų | 109 | 139.2 Ų | 139.2 | 76% | 0.762 | 81% | 0.814 | S | S | * | * | | | | 80.1 | 81.1 | 81.8 | 64.8 | 0 | 0 | 0 | 0 | 113.4 | G5 | S3-G5 PolarHBondContact O-N 3.22Š|
| 4 | D | 43.7 | Very low | 38.9 | Very low | 171 Ų | 171 | 140.5 Ų | 140.5 | 91% | 0.914 | 81% | 0.814 | S | S | * | * | | | trans | -83.5 | 89.9 | 162.8 | -71.8 | -45.5 | 0 | 0 | 0 | 108.9 | Q6 | D4-Q6 PolarHBondContact O-N 3.04Š|
| 5 | G | 40 | Very low | 38.2 | Very low | 72 Ų | 72 | 138.8 Ų | 138.8 | 74% | 0.742 | 81% | 0.806 | S | S | * | * | | | trans | -67.1 | 114.3 | 173.2 | 0 | 0 | 0 | 0 | 0 | 110.5 | S3 N7 | S3-G5 PolarHBondContact O-N 3.22Å; G5-N7 PolarHBondContact O-N 3.28Å |
| 6 | Q | 46.3 | Very low | 38 | Very low | 193 Ų | 193 | 134.1 Ų | 134.1 | 90% | 0.902 | 79% | 0.789 | S | S | * | * | | | trans | -63.1 | 115.4 | 167.8 | -72.1 | 178.4 | -9.3 | 0 | 0 | 109 | D4 A8 | D4-Q6 PolarHBondContact O-N 3.04Å; Q6-A8 PolarHBondContact O-N 3.06Å |
| 7 | N | 37.9 | Very low | 37.5 | Very low | 143 Ų | 143 | 134.3 Ų | 134.3 | 77% | 0.765 | 78% | 0.784 | S | S | * | * | | | trans | -61.3 | 95.2 | 179.7 | -169.9 | -2 | 0 | 0 | 0 | 110.3 | G5 D9 | G5-N7 PolarHBondContact O-N 3.28Å; N7-D9 PolarHBondContact O-N 3.24Å |
| 8 | A | 41.2 | Very low | 37 | Very low | 106 Ų | 106 | 133.4 Ų | 133.4 | 88% | 0.876 | 78% | 0.783 | S | S | * | * | | | trans | -84.6 | 22.5 | -179.2 | 0 | 0 | 0 | 0 | 0 | 113.6 | Q6 | Q6-A8 PolarHBondContact O-N 3.06Š|
| 9 | D | 39.6 | Very low | 37.1 | Very low | 140 Ų | 140 | 132.9 Ų | 132.9 | 75% | 0.749 | 78% | 0.776 | S | S | * | * | | | trans | -115.5 | 21.5 | -167 | -140.2 | -9.8 | 0 | 0 | 0 | 115 | N7 P11 | N7-D9 PolarHBondContact O-N 3.24Å; D9-P11 WeakPolarHBondContact O-CD 3.46Å |
| 10 | Q | 33.1 | Very low | 36.7 | Very low | 173 Ų | 173 | 129.3 Ų | 129.3 | 81% | 0.808 | 77% | 0.768 | S | S | * | * | | | trans | -104.4 | 107 | 172.4 | -161.1 | 165.9 | -6.5 | 0 | 0 | 110.7 | | |
| 11 | P | 38 | Very low | 36.4 | Very low | 90 Ų | 90 | 130.8 Ų | 130.8 | 58% | 0.584 | 77% | 0.773 | S | S | * | * | | | trans | -65.8 | 143.7 | 170.9 | 26.3 | -31.1 | 0 | 0 | 0 | 110.2 | D9 | D9-P11 WeakPolarHBondContact O-CD 3.46Š|
| 12 | P | 38 | Very low | 36 | Very low | 108 Ų | 108 | 127 Ų | 127 | 70% | 0.701 | 76% | 0.757 | S | S | * | * | | | trans | -64.4 | 140 | 177.5 | 26.8 | -33.2 | 0 | 0 | 0 | 110.4 | I14 | P12-I14 PolarHBondContact O-N 2.88Š|
| 13 | D | 32.1 | Very low | 35.4 | Very low | 154 Ų | 154 | 125.7 Ų | 125.7 | 82% | 0.824 | 76% | 0.761 | S | S | * | * | | | trans | -53.5 | 107.3 | 174.2 | -79 | -43.7 | 0 | 0 | 0 | 110.3 | V15 | D13-V15 PolarHBondContact O-N 3.48Š|
| 14 | I | 35.4 | Very low | 34.8 | Very low | 158 Ų | 158 | 124.5 Ų | 124.5 | 81% | 0.81 | 76% | 0.758 | S | S | * | * | | | trans | -79.2 | 100.2 | 170.2 | -62 | 174.1 | 0 | 0 | 0 | 106.9 | P12 A16 | P12-I14 PolarHBondContact O-N 2.88Å; I14-A16 PolarHBondContact O-N 2.91Å; I14-A16 VanDerWaalsContact O-N 3.13Å |
| 15 | V | 28.4 | Very low | 34.1 | Very low | 115 Ų | 115 | 125.5 Ų | 125.5 | 70% | 0.697 | 76% | 0.757 | S | S | * | * | | | trans | -75.9 | 95.1 | 168.1 | -177.2 | 0 | 0 | 0 | 0 | 108 | D13 L17 | D13-V15 PolarHBondContact O-N 3.48Å; V15-L17 HydrophobicContact CG1-CD2 4.25Å; V15-L17 HydrophobicContact CG1-CG 4.4Å; V15-L17 PolarHBondContact O-N 3.41Å |
| 16 | A | 35.1 | Very low | 33.8 | Very low | 64 Ų | 64 | 126.1 Ų | 126.1 | 53% | 0.529 | 75% | 0.748 | S | S | . | * | | | trans | -71.8 | 107.4 | 166.9 | 0 | 0 | 0 | 0 | 0 | 108.6 | I14 F44 | I14-A16 PolarHBondContact O-N 2.91Å; I14-A16 VanDerWaalsContact O-N 3.13Å; A16-F44 HydrophobicContact CB-CE1 4.31Å |
| 17 | L | 28.5 | Very low | 32.8 | Very low | 137 Ų | 137 | 122.4 Ų | 122.4 | 72% | 0.717 | 74% | 0.743 | S | S | * | * | | | trans | -78.4 | 126.4 | 172.1 | -69.5 | 167.6 | 0 | 0 | 0 | 108.8 | V15 I19 | V15-L17 HydrophobicContact CG1-CD2 4.25Å; V15-L17 HydrophobicContact CG1-CG 4.4Å; V15-L17 PolarHBondContact O-N 3.41Å; L17-I19 PolarHBondContact O-N 3.06Å |
| 18 | P | 29 | Very low | 32.1 | Very low | 118 Ų | 118 | 118.9 Ų | 118.9 | 77% | 0.766 | 74% | 0.741 | S | S | * | * | | | trans | -62.5 | 125.6 | 176 | 23.9 | -31.3 | 0 | 0 | 0 | 109.6 | G20 | P18-G20 PolarHBondContact O-N 2.85Š|
| 19 | I | 38.9 | Very low | 31.4 | Very low | 124 Ų | 124 | 124.8 Ų | 124.8 | 64% | 0.636 | 74% | 0.741 | S | S | * | * | | | trans | -74.1 | 86.5 | 172.5 | -54.5 | 175.5 | 0 | 0 | 0 | 106.8 | L17 N21 | L17-I19 PolarHBondContact O-N 3.06Å; I19-N21 PolarHBondContact O-N 3.4Å |
| 20 | G | 30.1 | Very low | 30.9 | Very low | 61 Ų | 61 | 126.9 Ų | 126.9 | 63% | 0.629 | 74% | 0.739 | S | S | * | * | | | trans | -55.6 | 121.6 | 172.6 | 0 | 0 | 0 | 0 | 0 | 110.3 | P18 N22 | P18-G20 PolarHBondContact O-N 2.85Å; G20-N22 VanDerWaalsContact C-N 3.27Å; G20-N22 PolarHBondContact O-N 2.96Å |
| 21 | N | 30.5 | Very low | 30.7 | Very low | 161 Ų | 161 | 122.9 Ų | 122.9 | 86% | 0.861 | 74% | 0.744 | S | S | * | * | | | trans | -72.8 | 73.1 | -174.7 | -158.7 | 14.5 | 0 | 0 | 0 | 110.8 | I19 | I19-N21 PolarHBondContact O-N 3.4Š|
| 22 | N | 29.7 | Very low | 30.4 | Very low | 158 Ų | 158 | 127.2 Ų | 127.2 | 85% | 0.845 | 75% | 0.749 | S | S | * | * | | | trans | -130.4 | 99 | 175.4 | -86.1 | -27.6 | 0 | 0 | 0 | 111.1 | G20 A24 | G20-N22 VanDerWaalsContact C-N 3.27Å; G20-N22 PolarHBondContact O-N 2.96Å; N22-A24 PolarHBondContact O-N 3.25Å |
| 23 | G | 26.6 | Very low | 30.3 | Very low | 84 Ų | 84 | 128.9 Ų | 128.9 | 87% | 0.866 | 75% | 0.751 | S | S | * | * | | | trans | 31.7 | 85.2 | 146.1 | 0 | 0 | 0 | 0 | 0 | 118.9 | | |
| 24 | A | 28.5 | Very low | 31.1 | Very low | 85 Ų | 85 | 124.8 Ų | 124.8 | 70% | 0.702 | 73% | 0.725 | S | S | * | * | | | trans | -165 | 106.4 | 147.1 | 0 | 0 | 0 | 0 | 0 | 109.4 | N22 P26 | N22-A24 PolarHBondContact O-N 3.25Å; A24-P26 WeakPolarHBondContact O-CD 3.4Å |
| 25 | Q | 28.8 | Very low | 31.6 | Very low | 192 Ų | 192 | 120.3 Ų | 120.3 | 90% | 0.897 | 71% | 0.707 | S | S | * | * | | | trans | -70.4 | 123.3 | 163.6 | -81 | 176.4 | -22.7 | 0 | 0 | 108.5 | S27 | Q25-S27 PolarHBondContact O-N 2.86Š|
| 26 | P | 33.4 | Very low | 32.4 | Very low | 84 Ų | 84 | 119.7 Ų | 119.7 | 55% | 0.545 | 70% | 0.695 | S | S | . | * | | | trans | -89 | 105.5 | 167.9 | 11 | 7.7 | 0 | 0 | 0 | 108.8 | A24 | A24-P26 WeakPolarHBondContact O-CD 3.4Š|
| 27 | S | 26.1 | Very low | 32.7 | Very low | 115 Ų | 115 | 121.4 Ų | 121.4 | 80% | 0.804 | 70% | 0.701 | S | S | * | * | | | trans | -54.2 | 128.2 | 160.6 | 51.6 | 0 | 0 | 0 | 0 | 110.9 | Q25 | Q25-S27 PolarHBondContact O-N 2.86Š|
| 28 | G | 23.9 | Very low | 33.4 | Very low | 69 Ų | 69 | 118.4 Ų | 118.4 | 71% | 0.711 | 69% | 0.685 | S | S | * | * | S | Bend | trans | 56.1 | 95.4 | 157.3 | 0 | 0 | 0 | 0 | 0 | 117.1 | | |
| 29 | R | 26.2 | Very low | 34 | Very low | 230 Ų | 230 | 119.2 Ų | 119.2 | 87% | 0.868 | 68% | 0.682 | S | S | * | * | | | trans | 165.2 | 117.4 | 144.3 | -92.8 | 160.9 | -176 | -156.1 | 2.8 | 108.3 | | |
| 30 | Y | 29 | Very low | 34.3 | Very low | 184 Ų | 184 | 119.5 Ų | 119.5 | 72% | 0.722 | 69% | 0.685 | S | S | * | * | S | Bend | trans | 31.9 | 116.2 | 145.5 | -52.1 | -87.3 | 0 | 0 | 0 | 118.5 | | |
| 31 | G | 28.3 | Very low | 34.8 | Very low | 89 Ų | 89 | 119 Ų | 119 | 92% | 0.918 | 68% | 0.68 | S | S | * | * | | | trans | 83.5 | 66.3 | 156.9 | 0 | 0 | 0 | 0 | 0 | 115.5 | | |
| 32 | R | 31.6 | Very low | 35.4 | Very low | 182 Ų | 182 | 115.9 Ų | 115.9 | 69% | 0.687 | 66% | 0.663 | S | S | * | * | | | trans | -121.4 | 136.4 | 167.3 | -156.1 | 175.8 | -171.9 | -159.4 | 2.6 | 108.3 | | |
| 33 | L | 35.9 | Very low | 36.1 | Very low | 142 Ų | 142 | 112.7 Ų | 112.7 | 74% | 0.743 | 65% | 0.649 | S | S | * | * | | | trans | 96.7 | 86.7 | 170.7 | -48.4 | 171.3 | 0 | 0 | 0 | 115.8 | | |
| 34 | R | 50.2 | Low | 37 | Very low | 69 Ų | 69 | 112.8 Ų | 112.8 | 26% | 0.26 | 63% | 0.626 | S | S | . | * | | | trans | -108.9 | 89.9 | 131.8 | -69.7 | -173.5 | -179.7 | -153.4 | -7.1 | 106.3 | F36 M48 V83 | R34-F36 HydrophobicContact CB-CD2 4.44Å; R34-F36 HydrophobicContact CB-CE2 3.63Å; R34-F36 HydrophobicContact CB-CZ 3.84Å; R34-M48 PolarHBondContact NH1-SD 2.88Å; R34-V83 VanDerWaalsContact NH2-CG1 3.31Å; R34-V83 PolarHBondContact NH2-O 1.97Å |
| 35 | S | 44.6 | Very low | 37.9 | Very low | 63 Ų | 63 | 110.8 Ų | 110.8 | 44% | 0.441 | 61% | 0.614 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -79.3 | 115.3 | 167.7 | 39.4 | 0 | 0 | 0 | 0 | 107.9 | F44 | S35-F44 CarbonylContact C-O 3.52Å; S35-F44 VanDerWaalsContact CA-O 3.26Å; S35-F44 WeakPolarHBondContact CA-O 2.88Å |
| 36 | F | 45.5 | Very low | 38.8 | Very low | 103 Ų | 103 | 104.5 Ų | 104.5 | 45% | 0.452 | 60% | 0.6 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -99.8 | 114.7 | 170.6 | -62.2 | -80 | 0 | 0 | 0 | 107.7 | R34 F44 M48 | R34-F36 HydrophobicContact CB-CD2 4.44Å; R34-F36 HydrophobicContact CB-CE2 3.63Å; R34-F36 HydrophobicContact CB-CZ 3.84Å; F36-F44 PolarHBondContact N-O 3.26Å; F36-F44 PolarHBondContact O-N 2.98Å; F36-M48 HydrophobicContact CE2-CE 4.12Å; F36-M48 HydrophobicContact CZ-CE 3.57Å |
| 37 | P | 42.3 | Very low | 39.6 | Very low | 99 Ų | 99 | 108.9 Ų | 108.9 | 64% | 0.643 | 61% | 0.613 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -69.7 | 133.1 | 169.5 | 29 | -31.5 | 0 | 0 | 0 | 109.1 | D42 | P37-D42 CarbonylContact C-O 3.46Å; P37-D42 VanDerWaalsContact CA-O 3.31Å; P37-D42 WeakPolarHBondContact CA-O 2.75Å |
| 38 | D | 41.6 | Very low | 40.6 | Very low | 74 Ų | 74 | 106.6 Ų | 106.6 | 40% | 0.396 | 59% | 0.591 | S | S | . | * | | | trans | -73.6 | 170.8 | 164.5 | -148.7 | -15.5 | 0 | 0 | 0 | 110.6 | D40 G41 D42 F44 | D38-D40 PolarHBondContact O-N 3.08Å; D38-G41 PolarHBondContact O-N 3.25Å; D38-D42 HydrophobicContact CB-CB 4.15Å; D38-D42 PolarHBondContact N-O 3.09Å; D38-F44 HydrophobicContact CB-CD2 4.36Å; D38-F44 HydrophobicContact CB-CE2 3.7Å; D38-F44 WeakPolarHBondContact OD2-CE2 3.39Å |
| 39 | I | 41.5 | Very low | 41.7 | Very low | 135 Ų | 135 | 109.7 Ų | 109.7 | 69% | 0.692 | 60% | 0.595 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.4 | -29.4 | 173.6 | -165.5 | 164 | 0 | 0 | 0 | 112.7 | G41 | I39-G41 VanDerWaalsContact C-N 3.33Š|
| 40 | D | 45.5 | Very low | 42.5 | Very low | 131 Ų | 131 | 102.8 Ų | 102.8 | 70% | 0.701 | 59% | 0.587 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -88.6 | 1.5 | 178.7 | -62.6 | -42.6 | 0 | 0 | 0 | 113.2 | D38 D42 | D38-D40 PolarHBondContact O-N 3.08Å; D40-D42 VanDerWaalsContact C-N 3.29Å |
| 41 | G | 41.8 | Very low | 43.2 | Very low | 51 Ų | 51 | 96.2 Ų | 96.2 | 53% | 0.526 | 57% | 0.571 | S | S | . | * | S | Bend | trans | 83.8 | 1.8 | -176.9 | 0 | 0 | 0 | 0 | 0 | 114.2 | D38 I39 | D38-G41 PolarHBondContact O-N 3.25Å; I39-G41 VanDerWaalsContact C-N 3.33Å |
| 42 | D | 43.1 | Very low | 43.6 | Very low | 95 Ų | 95 | 98.8 Ų | 98.8 | 51% | 0.508 | 56% | 0.557 | S | S | . | * | | | trans | -67.1 | 134 | 174.6 | -76.4 | -34.3 | 0 | 0 | 0 | 111.1 | P37 D38 D40 F44 | P37-D42 CarbonylContact C-O 3.46Å; P37-D42 VanDerWaalsContact CA-O 3.31Å; P37-D42 WeakPolarHBondContact CA-O 2.75Å; D38-D42 HydrophobicContact CB-CB 4.15Å; D38-D42 PolarHBondContact N-O 3.09Å; D40-D42 VanDerWaalsContact C-N 3.29Å; D42-F44 HydrophobicContact CB-CE2 4.47Å; D42-F44 HydrophobicContact CB-CZ 4.46Å |
| 43 | V | 44.2 | Very low | 43.7 | Very low | 91 Ų | 91 | 97.4 Ų | 97.4 | 55% | 0.552 | 56% | 0.558 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -103.8 | 113.5 | -174.2 | 177.1 | 0 | 0 | 0 | 0 | 110.7 | | |
| 44 | F | 45.7 | Very low | 43.6 | Very low | 86 Ų | 86 | 93.2 Ų | 93.2 | 38% | 0.377 | 54% | 0.536 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.2 | 129.5 | 172.8 | -59.3 | -74.5 | 0 | 0 | 0 | 110.9 | A16 S35 F36 D38 D42 | A16-F44 HydrophobicContact CB-CE1 4.31Å; S35-F44 CarbonylContact C-O 3.52Å; S35-F44 VanDerWaalsContact CA-O 3.26Å; S35-F44 WeakPolarHBondContact CA-O 2.88Å; F36-F44 PolarHBondContact N-O 3.26Å; F36-F44 PolarHBondContact O-N 2.98Å; D38-F44 HydrophobicContact CB-CD2 4.36Å; D38-F44 HydrophobicContact CB-CE2 3.7Å; D38-F44 WeakPolarHBondContact OD2-CE2 3.39Å; D42-F44 HydrophobicContact CB-CE2 4.47Å; D42-F44 HydrophobicContact CB-CZ 4.46Å |
| 45 | G | 46.7 | Very low | 42.5 | Very low | 43 Ų | 43 | 91.8 Ų | 91.8 | 44% | 0.443 | 54% | 0.543 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -124.2 | 149.9 | 174.6 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 46 | G | 48.9 | Very low | 41.8 | Very low | 60 Ų | 60 | 95.6 Ų | 95.6 | 62% | 0.619 | 55% | 0.553 | S | S | * | * | | | trans | 178.9 | 176.7 | 177.1 | 0 | 0 | 0 | 0 | 0 | 112.8 | | |
| 47 | H | 48.3 | Very low | 41.2 | Very low | 175 Ų | 175 | 93.7 Ų | 93.7 | 81% | 0.81 | 55% | 0.55 | S | S | * | * | | | trans | -73.1 | 127.8 | 167.8 | -169.7 | 71.9 | 0 | 0 | 0 | 108.9 | V49 | H47-V49 PolarHBondContact O-N 3.47Å; H47-V49 VanDerWaalsContact O-N 3.09Å |
| 48 | M | 47.7 | Very low | 40.8 | Very low | 68 Ų | 68 | 97 Ų | 97 | 34% | 0.335 | 55% | 0.55 | S | S | . | . | | | trans | -75 | 101.2 | 176.7 | 179.5 | 170.7 | -84.3 | 0 | 0 | 109.1 | R34 F36 A51 | R34-M48 PolarHBondContact NH1-SD 2.88Å; F36-M48 HydrophobicContact CE2-CE 4.12Å; F36-M48 HydrophobicContact CZ-CE 3.57Å; M48-A51 HydrophobicContact CE-CB 4.43Å; M48-A51 HydrophobicContact CG-CB 4.29Å; M48-A51 HydrophobicContact SD-CB 3.77Å |
| 49 | V | 47.1 | Very low | 40.7 | Very low | 134 Ų | 134 | 99.1 Ų | 99.1 | 81% | 0.812 | 55% | 0.552 | S | S | * | * | | | trans | -77.5 | -39.4 | -176.7 | 178.8 | 0 | 0 | 0 | 0 | 111.7 | H47 | H47-V49 PolarHBondContact O-N 3.47Å; H47-V49 VanDerWaalsContact O-N 3.09Å |
| 50 | A | 43.3 | Very low | 40.6 | Very low | 84 Ų | 84 | 98.1 Ų | 98.1 | 69% | 0.694 | 56% | 0.557 | S | S | * | * | | | trans | -154.4 | 145.8 | 172.7 | 0 | 0 | 0 | 0 | 0 | 106.8 | | |
| 51 | A | 42.9 | Very low | 40.4 | Very low | 47 Ų | 47 | 94.6 Ų | 94.6 | 39% | 0.388 | 55% | 0.546 | S | S | . | . | | | trans | -106.2 | 126.3 | 168.2 | 0 | 0 | 0 | 0 | 0 | 102.5 | M48 S100 | M48-A51 HydrophobicContact CE-CB 4.43Å; M48-A51 HydrophobicContact CG-CB 4.29Å; M48-A51 HydrophobicContact SD-CB 3.77Å; A51-S100 WeakPolarHBondContact CA-OG 3.3Å; A51-S100 WeakPolarHBondContact CB-OG 2.91Å; A51-S100 WeakPolarHBondContact O-CB 3.44Å; A51-S100 PolarHBondContact O-OG 3.46Å |
| 52 | K | 38.4 | Very low | 40.2 | Very low | 143 Ų | 143 | 100.4 Ų | 100.4 | 62% | 0.622 | 55% | 0.552 | S | S | * | * | | | trans | -96.9 | 136.8 | -179.4 | -173.3 | 171 | -178.9 | 173.6 | 0 | 110.2 | I54 L99 S100 | K52-I54 WeakPolarHBondContact O-CG1 2.8Å; K52-I54 PolarHBondContact O-N 2.89Å; K52-L99 WeakPolarHBondContact O-CA 3.39Å; K52-S100 PolarHBondContact N-OG 2.97Å; K52-S100 PolarHBondContact O-OG 3.21Å; K52-S100 VanDerWaalsContact O-OG 3.12Å |
| 53 | E | 33.7 | Very low | 40.4 | Very low | 152 Ų | 152 | 99.1 Ų | 99.1 | 71% | 0.71 | 55% | 0.545 | S | S | * | . | | | trans | -50 | 111.9 | 163.4 | -109.1 | -148 | 134.3 | 0 | 0 | 109.2 | L99 | E53-L99 VanDerWaalsContact C-CD2 3.43Å; E53-L99 VanDerWaalsContact CA-CD2 3.45Å; E53-L99 HydrophobicContact CB-CB 4.35Å; E53-L99 HydrophobicContact CB-CD2 3.4Å; E53-L99 VanDerWaalsContact CB-CD2 3.4Å; E53-L99 HydrophobicContact CB-CG 4.33Å; E53-L99 VanDerWaalsContact CD-CD2 3.44Å; E53-L99 HydrophobicContact CG-CB 3.93Å; E53-L99 HydrophobicContact CG-CD2 3.19Å; E53-L99 HydrophobicContact CG-CG 4Å; E53-L99 VanDerWaalsContact OE1-CD2 3.29Å; E53-L99 WeakPolarHBondContact OE1-CD2 3.26Å |
| 54 | I | 31.9 | Very low | 40.1 | Very low | 55 Ų | 55 | 96.8 Ų | 96.8 | 28% | 0.282 | 53% | 0.531 | S | S | . | . | | | trans | -123 | 108.7 | 166.6 | 2.1 | 168.2 | 0 | 0 | 0 | 109.6 | K52 R97 F98 L99 | K52-I54 WeakPolarHBondContact O-CG1 2.8Å; K52-I54 PolarHBondContact O-N 2.89Å; I54-R97 VanDerWaalsContact CB-C 3.42Å; I54-R97 HydrophobicContact CB-CB 3.32Å; I54-R97 HydrophobicContact CB-CG 3.55Å; I54-R97 HydrophobicContact CG2-CB 3.66Å; I54-R97 VanDerWaalsContact CG2-CD 3.45Å; I54-R97 HydrophobicContact CG2-CG 3.2Å; I54-R97 CarbonylContact O-C 2.83Å; I54-R97 WeakPolarHBondContact O-CA 2.92Å; I54-R97 WeakPolarHBondContact O-CB 3.2Å; I54-F98 VanDerWaalsContact CB-N 3.3Å; I54-F98 HydrophobicContact CD1-CB 4.32Å; I54-F98 VanDerWaalsContact CG1-C 3.45Å; I54-F98 VanDerWaalsContact CG1-O 3.31Å; I54-F98 WeakPolarHBondContact CG1-O 2.87Å; I54-F98 PolarHBondContact O-N 3.27Å; I54-L99 VanDerWaalsContact C-CG 3.47Å; I54-L99 VanDerWaalsContact N-CA 3.28Å; I54-L99 WeakPolarHBondContact O-CG 3.35Å; I54-L99 PolarHBondContact O-N 3.44Å |
| 55 | G | 28 | Very low | 40.1 | Very low | 39 Ų | 39 | 96.8 Ų | 96.8 | 40% | 0.402 | 54% | 0.538 | S | S | . | . | S | Bend | trans | -60.2 | 142 | -176.9 | 0 | 0 | 0 | 0 | 0 | 116.2 | R97 | G55-R97 WeakPolarHBondContact O-CB 3.41Š|
| 56 | H | 29 | Very low | 39.8 | Very low | 142 Ų | 142 | 100.5 Ų | 100.5 | 66% | 0.657 | 54% | 0.539 | S | S | * | . | | | trans | 87.1 | 60 | -178.5 | -120.2 | 87.6 | 0 | 0 | 0 | 115.9 | R58 | H56-R58 PolarHBondContact O-N 3Š|
| 57 | V | 34.4 | Very low | 39.5 | Very low | 63 Ų | 63 | 105.9 Ų | 105.9 | 38% | 0.382 | 55% | 0.548 | S | S | . | . | | | trans | -72.1 | 101.4 | 166.2 | 176.7 | 0 | 0 | 0 | 0 | 109.3 | R59 R97 F98 L99 | V57-R59 VanDerWaalsContact C-N 3.29Å; V57-R59 WeakPolarHBondContact CG1-O 3.46Å; V57-R97 VanDerWaalsContact CG2-O 3.3Å; V57-R97 WeakPolarHBondContact CG2-O 2.89Å; V57-F98 HydrophobicContact CG1-CD1 4.46Å; V57-F98 HydrophobicContact CG1-CE1 4.22Å; V57-F98 HydrophobicContact CG2-CD1 4.27Å; V57-L99 HydrophobicContact CG2-CD1 4.36Å |
| 58 | R | 33.8 | Very low | 39.2 | Very low | 169 Ų | 169 | 103.8 Ų | 103.8 | 64% | 0.638 | 53% | 0.533 | S | S | * | . | | | trans | -83.7 | 3 | 172.3 | -78.7 | -169.2 | 168.2 | -161.1 | -5.9 | 114 | H56 N94 | H56-R58 PolarHBondContact O-N 3Å; R58-N94 PolarHBondContact NH1-ND2 3.13Å |
| 59 | R | 39.6 | Very low | 38.7 | Very low | 118 Ų | 118 | 107 Ų | 107 | 45% | 0.445 | 56% | 0.557 | S | S | . | * | S | Bend | trans | -131.7 | 123.5 | 179.8 | -67.3 | -173.2 | -173.6 | 151.4 | 5.5 | 110.7 | V57 A61 G90 T91 | V57-R59 VanDerWaalsContact C-N 3.29Å; V57-R59 WeakPolarHBondContact CG1-O 3.46Å; R59-A61 PolarHBondContact O-N 3.21Å; R59-G90 PolarHBondContact NH2-O 3.18Å; R59-T91 PolarHBondContact NH2-O 2.94Å |
| 60 | S | 37.5 | Very low | 38.4 | Very low | 114 Ų | 114 | 102.5 Ų | 102.5 | 80% | 0.797 | 53% | 0.531 | S | S | * | . | | | trans | -58.6 | 121.1 | 173.6 | 52.2 | 0 | 0 | 0 | 0 | 110.2 | | |
| 61 | A | 42.6 | Very low | 38.3 | Very low | 57 Ų | 57 | 103.4 Ų | 103.4 | 47% | 0.471 | 53% | 0.528 | S | S | . | . | | | trans | -84.2 | 120.9 | 162.6 | 0 | 0 | 0 | 0 | 0 | 107.6 | R59 I63 | R59-A61 PolarHBondContact O-N 3.21Å; A61-I63 PolarHBondContact O-N 3.38Å |
| 62 | R | 37.9 | Very low | 38 | Very low | 173 Ų | 173 | 106.9 Ų | 106.9 | 65% | 0.653 | 54% | 0.544 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -87 | 108.6 | 166.6 | -170.8 | 176.5 | 179.2 | -169.6 | -0.5 | 107.1 | V64 | R62-V64 HydrophobicContact CG-CG2 4.33Å |
| 63 | I | 45.8 | Very low | 38 | Very low | 69 Ų | 69 | 108 Ų | 108 | 35% | 0.354 | 56% | 0.555 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -91.8 | 115.4 | 173.4 | -67.2 | 168.9 | 0 | 0 | 0 | 107.6 | A61 V65 V83 E84 M85 | A61-I63 PolarHBondContact O-N 3.38Å; I63-V65 HydrophobicContact CG2-CG2 3.75Å; I63-V83 HydrophobicContact CG1-CG1 4.38Å; I63-V83 HydrophobicContact CG2-CG1 3.71Å; I63-E84 WeakPolarHBondContact CA-O 3.31Å; I63-M85 HydrophobicContact CG1-CG 4.35Å |
| 64 | V | 38.7 | Very low | 38.4 | Very low | 42 Ų | 42 | 103.9 Ų | 103.9 | 26% | 0.255 | 54% | 0.538 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -100.7 | 115.8 | 168.7 | -173.5 | 0 | 0 | 0 | 0 | 107.8 | R62 Y66 E84 | R62-V64 HydrophobicContact CG-CG2 4.33Å; V64-Y66 HydrophobicContact CB-CE2 4.21Å; V64-Y66 HydrophobicContact CG1-CD2 4.07Å; V64-Y66 HydrophobicContact CG1-CE1 4.07Å; V64-Y66 HydrophobicContact CG1-CE2 3.51Å; V64-E84 PolarHBondContact N-O 3.27Å; V64-E84 PolarHBondContact O-N 3.22Å |
| 65 | V | 46.4 | Very low | 38.5 | Very low | 86 Ų | 86 | 106.7 Ų | 106.7 | 52% | 0.521 | 55% | 0.548 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -100.6 | 117.6 | 172.8 | -174.3 | 0 | 0 | 0 | 0 | 107.8 | I63 | I63-V65 HydrophobicContact CG2-CG2 3.75Å |
| 66 | Y | 40.3 | Very low | 38.9 | Very low | 121 Ų | 121 | 114 Ų | 114 | 48% | 0.475 | 57% | 0.571 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -91.4 | 111.5 | 171.3 | -66.9 | -80.2 | 0 | 0 | 0 | 109.2 | V64 R68 | V64-Y66 HydrophobicContact CB-CE2 4.21Å; V64-Y66 HydrophobicContact CG1-CD2 4.07Å; V64-Y66 HydrophobicContact CG1-CE1 4.07Å; V64-Y66 HydrophobicContact CG1-CE2 3.51Å; Y66-R68 PolarHBondContact O-N 2.99Å |
| 67 | E | 42.4 | Very low | 39.4 | Very low | 173 Ų | 173 | 115.3 Ų | 115.3 | 81% | 0.808 | 58% | 0.576 | S | S | * | * | | | trans | -73.5 | 121.4 | 168.5 | -171.9 | 174.9 | -168.2 | 0 | 0 | 108.9 | | |
| 68 | R | 41.8 | Very low | 39.5 | Very low | 131 Ų | 131 | 113.5 Ų | 113.5 | 49% | 0.494 | 57% | 0.565 | S | S | . | * | | | trans | -90.7 | 109.4 | 164.8 | -72.3 | -174.4 | -175.9 | 178.3 | 2.9 | 108.1 | Y66 C70 | Y66-R68 PolarHBondContact O-N 2.99Å; R68-C70 PolarHBondContact O-N 2.86Å |
| 69 | T | 37.7 | Very low | 39.6 | Very low | 135 Ų | 135 | 109.4 Ų | 109.4 | 83% | 0.828 | 56% | 0.561 | S | S | * | * | | | trans | -68 | 117.8 | 167.7 | -3.2 | 0 | 0 | 0 | 0 | 108.1 | | |
| 70 | C | 40.6 | Very low | 39.5 | Very low | 40 Ų | 40 | 106 Ų | 106 | 27% | 0.27 | 56% | 0.559 | S | S | . | * | | | trans | -117.4 | 132.7 | -178.5 | -70.4 | 0 | 0 | 0 | 0 | 112.2 | R68 C78 | R68-C70 PolarHBondContact O-N 2.86Å; C70-C78 HydrophobicContact CB-CB 3.31Å; C70-C78 WeakPolarHBondContact CB-SG 3.38Å; C70-C78 WeakPolarHBondContact SG-CB 3.31Å; C70-C78 CovalentContact SG-SG 1.97Å; C70-C78 PolarHBondContact SG-SG 3.12Å |
| 71 | T | 39.9 | Very low | 39.4 | Very low | 103 Ų | 103 | 103.1 Ų | 103.1 | 63% | 0.632 | 54% | 0.538 | S | S | * | . | | | trans | -67.4 | 155.7 | 175.4 | 59 | 0 | 0 | 0 | 0 | 109.5 | I73 D74 | T71-I73 PolarHBondContact O-N 3.44Å; T71-D74 PolarHBondContact O-N 3.32Å |
| 72 | V | 37.1 | Very low | 39.1 | Very low | 119 Ų | 119 | 103.5 Ų | 103.5 | 72% | 0.721 | 54% | 0.535 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -55.1 | -24.1 | -169.7 | -166.5 | 0 | 0 | 0 | 0 | 113.5 | K75 | V72-K75 HydrophobicContact CG1-CD 4.49Š|
| 73 | I | 38.1 | Very low | 38.8 | Very low | 168 Ų | 168 | 97.3 Ų | 97.3 | 86% | 0.862 | 52% | 0.517 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -79.2 | -19.5 | -178.7 | -60.6 | 169.2 | 0 | 0 | 0 | 112.2 | T71 | T71-I73 PolarHBondContact O-N 3.44Š|
| 74 | D | 43.1 | Very low | 38.3 | Very low | 65 Ų | 65 | 98.8 Ų | 98.8 | 35% | 0.348 | 52% | 0.522 | S | S | . | . | S | Bend | trans | -114.7 | 10.7 | -171.4 | -143.9 | 5.1 | 0 | 0 | 0 | 113.6 | T71 Q76 K77 C78 | T71-D74 PolarHBondContact O-N 3.32Å; D74-Q76 PolarHBondContact O-N 3.32Å; D74-K77 PolarHBondContact O-N 2.91Å; D74-K77 WeakPolarHBondContact OD1-CB 3.29Å; D74-K77 WeakPolarHBondContact OD1-CD 3.21Å; D74-C78 WeakPolarHBondContact O-CB 3.44Å; D74-C78 PolarHBondContact O-N 3.17Å; D74-C78 PolarHBondContact O-SG 2.99Å |
| 75 | K | 33.6 | Very low | 38 | Very low | 113 Ų | 113 | 100.6 Ų | 100.6 | 49% | 0.491 | 53% | 0.529 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -60.9 | -20.8 | -175.2 | -72.9 | -174.6 | 173 | -175.4 | 0 | 114.2 | V72 C79 | V72-K75 HydrophobicContact CG1-CD 4.49Å; K75-C79 PolarHBondContact O-SG 3.21Å; K75-C79 VanDerWaalsContact O-SG 3.4Å |
| 76 | Q | 36.4 | Very low | 37.3 | Very low | 192 Ų | 192 | 103.5 Ų | 103.5 | 90% | 0.897 | 54% | 0.536 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -82.1 | -25.5 | 175.6 | -72.3 | -173.8 | -7.7 | 0 | 0 | 114 | D74 | D74-Q76 PolarHBondContact O-N 3.32Š|
| 77 | K | 39.2 | Very low | 37 | Very low | 171 Ų | 171 | 101.1 Ų | 101.1 | 74% | 0.743 | 55% | 0.549 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -94.1 | -14.9 | -179.7 | -64.8 | -176.9 | -177.1 | 165.9 | 0 | 113 | D74 | D74-K77 PolarHBondContact O-N 2.91Å; D74-K77 WeakPolarHBondContact OD1-CB 3.29Å; D74-K77 WeakPolarHBondContact OD1-CD 3.21Å |
| 78 | C | 37.4 | Very low | 36.5 | Very low | 25 Ų | 25 | 97.6 Ų | 97.6 | 17% | 0.169 | 54% | 0.544 | C | S | . | . | | | trans | -92.3 | -4.4 | -170.2 | -77.6 | 0 | 0 | 0 | 0 | 116.6 | C70 D74 A80 | C70-C78 HydrophobicContact CB-CB 3.31Å; C70-C78 WeakPolarHBondContact CB-SG 3.38Å; C70-C78 WeakPolarHBondContact SG-CB 3.31Å; C70-C78 CovalentContact SG-SG 1.97Å; C70-C78 PolarHBondContact SG-SG 3.12Å; D74-C78 WeakPolarHBondContact O-CB 3.44Å; D74-C78 PolarHBondContact O-N 3.17Å; D74-C78 PolarHBondContact O-SG 2.99Å; C78-A80 PolarHBondContact O-N 2.96Å |
| 79 | C | 35.5 | Very low | 36.1 | Very low | 82 Ų | 82 | 97.7 Ų | 97.7 | 55% | 0.554 | 56% | 0.561 | S | S | * | * | | | trans | -69.8 | 13.3 | 179.7 | -60.4 | 0 | 0 | 0 | 0 | 114.3 | K75 S81 | K75-C79 PolarHBondContact O-SG 3.21Å; K75-C79 VanDerWaalsContact O-SG 3.4Å; C79-S81 PolarHBondContact O-N 2.72Å |
| 80 | A | 37.8 | Very low | 35.8 | Very low | 48 Ų | 48 | 93.1 Ų | 93.1 | 40% | 0.397 | 54% | 0.541 | S | S | . | . | | | trans | -94.3 | 88.7 | 173.6 | 0 | 0 | 0 | 0 | 0 | 110 | C78 | C78-A80 PolarHBondContact O-N 2.96Š|
| 81 | S | 34.7 | Very low | 35.5 | Very low | 52 Ų | 52 | 96.9 Ų | 96.9 | 36% | 0.364 | 56% | 0.563 | S | S | . | * | | | trans | -79.4 | 125.4 | 163.3 | 29.6 | 0 | 0 | 0 | 0 | 109.4 | C79 | C79-S81 PolarHBondContact O-N 2.72Š|
| 82 | T | 36 | Very low | 35.1 | Very low | 65 Ų | 65 | 98.1 Ų | 98.1 | 40% | 0.399 | 57% | 0.57 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -86.6 | 130.4 | 175.1 | -7 | 0 | 0 | 0 | 0 | 109.3 | | |
| 83 | V | 31.6 | Very low | 34.8 | Very low | 44 Ų | 44 | 99.8 Ų | 99.8 | 27% | 0.267 | 57% | 0.57 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -110 | 99.4 | 171.7 | 175.2 | 0 | 0 | 0 | 0 | 107.1 | R34 I63 M85 | R34-V83 VanDerWaalsContact NH2-CG1 3.31Å; R34-V83 PolarHBondContact NH2-O 1.97Å; I63-V83 HydrophobicContact CG1-CG1 4.38Å; I63-V83 HydrophobicContact CG2-CG1 3.71Å; V83-M85 HydrophobicContact CG1-CG 4.34Å |
| 84 | E | 35.3 | Very low | 34.3 | Very low | 100 Ų | 100 | 97 Ų | 97 | 47% | 0.467 | 56% | 0.557 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -82.9 | 133.9 | 170.6 | -65.6 | -174.5 | 165.2 | 0 | 0 | 109.1 | I63 V64 | I63-E84 WeakPolarHBondContact CA-O 3.31Å; V64-E84 PolarHBondContact N-O 3.27Å; V64-E84 PolarHBondContact O-N 3.22Å |
| 85 | M | 33 | Very low | 33.6 | Very low | 80 Ų | 80 | 106.1 Ų | 106.1 | 39% | 0.394 | 59% | 0.587 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -120 | 110.9 | 172.6 | -62.9 | -167.4 | -52.4 | 0 | 0 | 108.1 | I63 V83 | I63-M85 HydrophobicContact CG1-CG 4.35Å; V83-M85 HydrophobicContact CG1-CG 4.34Å |
| 86 | E | 32.8 | Very low | 33.2 | Very low | 146 Ų | 146 | 102.9 Ų | 102.9 | 68% | 0.682 | 59% | 0.585 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -88.5 | 123.7 | 165.6 | -80 | -163.1 | 133.4 | 0 | 0 | 109.5 | | |
| 87 | G | 32.9 | Very low | 32.8 | Very low | 72 Ų | 72 | 101.2 Ų | 101.2 | 74% | 0.742 | 57% | 0.57 | S | S | * | * | | | trans | -108.2 | 121.6 | 168.2 | 0 | 0 | 0 | 0 | 0 | 110 | | |
| 88 | S | 31.9 | Very low | 32.3 | Very low | 99 Ų | 99 | 98.7 Ų | 98.7 | 69% | 0.692 | 56% | 0.559 | S | S | * | * | | | trans | -74.1 | 137.7 | 175.5 | -62 | 0 | 0 | 0 | 0 | 111.7 | G90 | S88-G90 PolarHBondContact O-N 3.28Š|
| 89 | P | 34.1 | Very low | 32 | Very low | 133 Ų | 133 | 101 Ų | 101 | 86% | 0.864 | 57% | 0.57 | S | S | * | * | | | trans | -74.6 | 123.2 | 173.8 | 29.6 | -30.3 | 0 | 0 | 0 | 109.5 | | |
| 90 | G | 31.3 | Very low | 31.8 | Very low | 39 Ų | 39 | 98.6 Ų | 98.6 | 40% | 0.402 | 55% | 0.554 | S | S | . | * | | | trans | -173.8 | 98.6 | -179.8 | 0 | 0 | 0 | 0 | 0 | 113.7 | R59 S88 | R59-G90 PolarHBondContact NH2-O 3.18Å; S88-G90 PolarHBondContact O-N 3.28Å |
| 91 | T | 34 | Very low | 31.3 | Very low | 119 Ų | 119 | 103.9 Ų | 103.9 | 73% | 0.73 | 57% | 0.57 | S | S | * | * | | | trans | 64.3 | 131.3 | 163 | 67.3 | 0 | 0 | 0 | 0 | 119 | R59 E93 | R59-T91 PolarHBondContact NH2-O 2.94Å; T91-E93 VanDerWaalsContact C-N 3.27Å; T91-E93 PolarHBondContact O-N 3.06Å; T91-E93 VanDerWaalsContact O-N 3.17Å |
| 92 | T | 31.1 | Very low | 31 | Very low | 129 Ų | 129 | 110.4 Ų | 110.4 | 79% | 0.791 | 60% | 0.595 | S | S | * | * | S | Bend | trans | -79.5 | 21 | -165.4 | 29.7 | 0 | 0 | 0 | 0 | 115.5 | | |
| 93 | E | 29.9 | Very low | 30.6 | Very low | 154 Ų | 154 | 111.7 Ų | 111.7 | 72% | 0.72 | 60% | 0.603 | S | S | * | * | | | trans | -120.2 | 110.8 | -178 | -66.8 | 179.8 | 155.1 | 0 | 0 | 108.8 | T91 | T91-E93 VanDerWaalsContact C-N 3.27Å; T91-E93 PolarHBondContact O-N 3.06Å; T91-E93 VanDerWaalsContact O-N 3.17Å |
| 94 | N | 28.9 | Very low | 30.3 | Very low | 108 Ų | 108 | 117.1 Ų | 117.1 | 58% | 0.578 | 63% | 0.629 | S | S | * | * | | | trans | 143.1 | 100.1 | 149.9 | -71.5 | -53.7 | 0 | 0 | 0 | 110.8 | R58 | R58-N94 PolarHBondContact NH1-ND2 3.13Š|
| 95 | R | 27.3 | Very low | 29.9 | Very low | 258 Ų | 258 | 116.3 Ų | 116.3 | 97% | 0.974 | 63% | 0.631 | S | S | * | * | | | trans | -52.7 | 135.1 | 169.1 | -69.3 | 170.9 | 169.7 | 166.8 | -4.3 | 110.9 | | |
| 96 | G | 26.9 | Very low | 29.5 | Very low | 44 Ų | 44 | 116.3 Ų | 116.3 | 45% | 0.454 | 64% | 0.644 | S | S | . | * | | | trans | 117 | 145.2 | 159.6 | 0 | 0 | 0 | 0 | 0 | 113.1 | | |
| 97 | R | 27.1 | Very low | 29.2 | Very low | 158 Ų | 158 | 112.8 Ų | 112.8 | 60% | 0.596 | 64% | 0.64 | S | S | * | * | | | | 113.6 | 45.7 | 111.8 | -28.7 | -166.4 | 174.6 | -157.4 | 6.2 | 119.4 | I54 G55 V57 | I54-R97 VanDerWaalsContact CB-C 3.42Å; I54-R97 HydrophobicContact CB-CB 3.32Å; I54-R97 HydrophobicContact CB-CG 3.55Å; I54-R97 HydrophobicContact CG2-CB 3.66Å; I54-R97 VanDerWaalsContact CG2-CD 3.45Å; I54-R97 HydrophobicContact CG2-CG 3.2Å; I54-R97 CarbonylContact O-C 2.83Å; I54-R97 WeakPolarHBondContact O-CA 2.92Å; I54-R97 WeakPolarHBondContact O-CB 3.2Å; G55-R97 WeakPolarHBondContact O-CB 3.41Å; V57-R97 VanDerWaalsContact CG2-O 3.3Å; V57-R97 WeakPolarHBondContact CG2-O 2.89Å |
| 98 | F | 29.1 | Very low | 29 | Very low | 117 Ų | 117 | 114.4 Ų | 114.4 | 51% | 0.513 | 64% | 0.637 | S | S | . | * | | | trans | -105 | 90.5 | -174.8 | -79.4 | -77.1 | 0 | 0 | 0 | 116.8 | I54 V57 | I54-F98 VanDerWaalsContact CB-N 3.3Å; I54-F98 HydrophobicContact CD1-CB 4.32Å; I54-F98 VanDerWaalsContact CG1-C 3.45Å; I54-F98 VanDerWaalsContact CG1-O 3.31Å; I54-F98 WeakPolarHBondContact CG1-O 2.87Å; I54-F98 PolarHBondContact O-N 3.27Å; V57-F98 HydrophobicContact CG1-CD1 4.46Å; V57-F98 HydrophobicContact CG1-CE1 4.22Å; V57-F98 HydrophobicContact CG2-CD1 4.27Å |
| 99 | L | 30.6 | Very low | 28.8 | Very low | 74 Ų | 74 | 114.3 Ų | 114.3 | 39% | 0.387 | 64% | 0.637 | S | S | . | * | | | trans | -60.3 | 159.2 | 176.7 | -47.6 | 145.5 | 0 | 0 | 0 | 113.8 | K52 E53 I54 V57 | K52-L99 WeakPolarHBondContact O-CA 3.39Å; E53-L99 VanDerWaalsContact C-CD2 3.43Å; E53-L99 VanDerWaalsContact CA-CD2 3.45Å; E53-L99 HydrophobicContact CB-CB 4.35Å; E53-L99 HydrophobicContact CB-CD2 3.4Å; E53-L99 VanDerWaalsContact CB-CD2 3.4Å; E53-L99 HydrophobicContact CB-CG 4.33Å; E53-L99 VanDerWaalsContact CD-CD2 3.44Å; E53-L99 HydrophobicContact CG-CB 3.93Å; E53-L99 HydrophobicContact CG-CD2 3.19Å; E53-L99 HydrophobicContact CG-CG 4Å; E53-L99 VanDerWaalsContact OE1-CD2 3.29Å; E53-L99 WeakPolarHBondContact OE1-CD2 3.26Å; I54-L99 VanDerWaalsContact C-CG 3.47Å; I54-L99 VanDerWaalsContact N-CA 3.28Å; I54-L99 WeakPolarHBondContact O-CG 3.35Å; I54-L99 PolarHBondContact O-N 3.44Å; V57-L99 HydrophobicContact CG2-CD1 4.36Å |
| 100 | S | 31.4 | Very low | 28.8 | Very low | 32 Ų | 32 | 113.9 Ų | 113.9 | 22% | 0.224 | 64% | 0.637 | C | S | . | * | | | trans | -132 | 118.7 | -162.6 | -66.6 | 0 | 0 | 0 | 0 | 110.4 | A51 K52 | A51-S100 WeakPolarHBondContact CA-OG 3.3Å; A51-S100 WeakPolarHBondContact CB-OG 2.91Å; A51-S100 WeakPolarHBondContact O-CB 3.44Å; A51-S100 PolarHBondContact O-OG 3.46Å; K52-S100 PolarHBondContact N-OG 2.97Å; K52-S100 PolarHBondContact O-OG 3.21Å; K52-S100 VanDerWaalsContact O-OG 3.12Å |
| 101 | Q | 27.9 | Very low | 28.8 | Very low | 158 Ų | 158 | 118.2 Ų | 118.2 | 74% | 0.738 | 66% | 0.656 | S | S | * | * | | | trans | -85.4 | 115.2 | 175.5 | -76.3 | 177.1 | -20.4 | 0 | 0 | 108.7 | V103 | Q101-V103 PolarHBondContact O-N 3.43Š|
| 102 | E | 28.5 | Very low | 28.6 | Very low | 190 Ų | 190 | 116 Ų | 116 | 89% | 0.888 | 66% | 0.656 | S | S | * | * | | | trans | -60.5 | 112 | 158.6 | -69.4 | -176.2 | 151.2 | 0 | 0 | 108.2 | L104 | E102-L104 PolarHBondContact O-N 3.18Š|
| 103 | V | 26.8 | Very low | 28.7 | Very low | 91 Ų | 91 | 125 Ų | 125 | 55% | 0.552 | 68% | 0.676 | S | S | * | * | | | trans | -87.8 | 95.2 | 163.1 | -178.5 | 0 | 0 | 0 | 0 | 106.2 | Q101 V105 | Q101-V103 PolarHBondContact O-N 3.43Å; V103-V105 VanDerWaalsContact C-N 3.3Å; V103-V105 HydrophobicContact CG1-CG2 3.85Å; V103-V105 PolarHBondContact O-N 3.49Å |
| 104 | L | 25.8 | Very low | 28.6 | Very low | 158 Ų | 158 | 123.6 Ų | 123.6 | 83% | 0.827 | 67% | 0.674 | S | S | * | * | | | trans | -67.9 | 91.1 | 168.4 | -163.9 | 80.8 | 0 | 0 | 0 | 108 | E102 A106 | E102-L104 PolarHBondContact O-N 3.18Å; L104-A106 VanDerWaalsContact C-N 3.34Å; L104-A106 PolarHBondContact O-N 2.9Å; L104-A106 VanDerWaalsContact O-N 3.08Å |
| 105 | V | 26.5 | Very low | 28.6 | Very low | 83 Ų | 83 | 124.4 Ų | 124.4 | 50% | 0.503 | 68% | 0.679 | S | S | . | * | | | trans | -76.6 | 94.4 | 167 | -175.3 | 0 | 0 | 0 | 0 | 106.6 | V103 A107 | V103-V105 VanDerWaalsContact C-N 3.3Å; V103-V105 HydrophobicContact CG1-CG2 3.85Å; V103-V105 PolarHBondContact O-N 3.49Å; V105-A107 PolarHBondContact O-N 3.24Å |
| 106 | A | 24.9 | Very low | 28.6 | Very low | 81 Ų | 81 | 117 Ų | 117 | 67% | 0.669 | 66% | 0.662 | S | S | * | * | | | trans | -59.8 | 105.9 | 167 | 0 | 0 | 0 | 0 | 0 | 108.1 | L104 | L104-A106 VanDerWaalsContact C-N 3.34Å; L104-A106 PolarHBondContact O-N 2.9Å; L104-A106 VanDerWaalsContact O-N 3.08Å |
| 107 | A | 25.8 | Very low | 28.7 | Very low | 72 Ų | 72 | 121.3 Ų | 121.3 | 60% | 0.595 | 68% | 0.675 | S | S | * | * | | | trans | -58.2 | 131 | 161.6 | 0 | 0 | 0 | 0 | 0 | 107.1 | V105 S109 | V105-A107 PolarHBondContact O-N 3.24Å; A107-S109 PolarHBondContact O-N 2.76Å |
| 108 | P | 29.1 | Very low | 28.8 | Very low | 105 Ų | 105 | 119 Ų | 119 | 68% | 0.682 | 68% | 0.68 | S | S | * | * | | | trans | -59.3 | 114.8 | 173.4 | 22.8 | -30.2 | 0 | 0 | 0 | 107.8 | S110 | P108-S110 PolarHBondContact O-N 3.47Š|
| 109 | S | 28.3 | Very low | 28.8 | Very low | 98 Ų | 98 | 119.1 Ų | 119.1 | 69% | 0.685 | 69% | 0.691 | S | S | * | * | | | trans | -56.9 | 115.4 | 172.5 | 59.7 | 0 | 0 | 0 | 0 | 107.5 | A107 T111 | A107-S109 PolarHBondContact O-N 2.76Å; S109-T111 PolarHBondContact O-N 2.89Å |
| 110 | S | 33.5 | Very low | 28.7 | Very low | 124 Ų | 124 | 122.4 Ų | 122.4 | 87% | 0.867 | 71% | 0.712 | S | S | * | * | | | trans | -75.3 | 62.6 | 174 | 48.8 | 0 | 0 | 0 | 0 | 110.4 | P108 G112 | P108-S110 PolarHBondContact O-N 3.47Å; S110-G112 PolarHBondContact O-N 3.17Å |
| 111 | T | 31.9 | Very low | 28.5 | Very low | 130 Ų | 130 | 129.3 Ų | 129.3 | 80% | 0.798 | 75% | 0.75 | S | S | * | * | | | trans | -86.3 | 72.8 | 156.7 | 11.9 | 0 | 0 | 0 | 0 | 107.2 | S109 | S109-T111 PolarHBondContact O-N 2.89Š|
| 112 | G | 28.5 | Very low | 28.6 | Very low | 72 Ų | 72 | 126.9 Ų | 126.9 | 74% | 0.742 | 75% | 0.751 | S | S | * | * | | | trans | -102.8 | 89 | 166.4 | 0 | 0 | 0 | 0 | 0 | 108.8 | S110 | S110-G112 PolarHBondContact O-N 3.17Š|
| 113 | R | 33.1 | Very low | 28.6 | Very low | 319 Ų | 319 | 121.2 Ų | 121.2 | 100% | 1.204 | 74% | 0.739 | S | S | * | * | | | trans | -160.3 | 0 | 145.7 | -104.5 | -173.6 | -173.6 | -178.3 | 2.4 | 108.4 | | |