| 1 | M | 42.5 | Very low | 42.6 | Very low | 234 Ų | 234 | 159.5 Ų | 159.5 | 100% | 1.153 | 83% | 0.825 | S | S | * | * | | | | 0 | 92.2 | 0 | -68.3 | 172.2 | 139 | 0 | 0 | 105.7 | | |
| 2 | S | 34.7 | Very low | 42.3 | Very low | 94 Ų | 94 | 158.2 Ų | 158.2 | 66% | 0.657 | 82% | 0.82 | S | S | * | * | | | | 65.9 | 120 | 105.1 | -44.5 | 0 | 0 | 0 | 0 | 110.4 | | |
| 3 | Y | 43.9 | Very low | 42.3 | Very low | 208 Ų | 208 | 160.3 Ų | 160.3 | 82% | 0.816 | 83% | 0.828 | S | S | * | * | | | cis | -150.6 | 139.1 | 45.6 | -77.9 | -92.1 | 0 | 0 | 0 | 113 | | |
| 4 | D | 37.3 | Very low | 42.2 | Very low | 150 Ų | 150 | 160.3 Ų | 160.3 | 80% | 0.802 | 83% | 0.83 | S | S | * | * | | | trans | -68.1 | 128.5 | 166.3 | -64.2 | -57.4 | 0 | 0 | 0 | 111 | V6 | D4-V6 HydrophobicContact CB-CG2 4.49Š|
| 5 | W | 48 | Very low | 41.7 | Very low | 246 Ų | 246 | 161.6 Ų | 161.6 | 93% | 0.932 | 84% | 0.838 | S | S | * | * | | | trans | -101.6 | 94.6 | 163.7 | -73.5 | 88.9 | 0 | 0 | 0 | 108.2 | P7 | W5-P7 WeakPolarHBondContact O-CD 3.43Š|
| 6 | V | 39.5 | Very low | 41.4 | Very low | 115 Ų | 115 | 155.5 Ų | 155.5 | 70% | 0.697 | 83% | 0.827 | S | S | * | * | | | trans | -84.6 | 119.1 | 169.5 | 176.6 | 0 | 0 | 0 | 0 | 108.2 | D4 N8 | D4-V6 HydrophobicContact CB-CG2 4.49Å; V6-N8 PolarHBondContact O-N 3.32Å |
| 7 | P | 55.1 | Low | 41.4 | Very low | 121 Ų | 121 | 152.1 Ų | 152.1 | 79% | 0.786 | 82% | 0.817 | S | S | * | * | | | trans | -83.5 | 99.3 | 161.8 | 18.3 | -3.1 | 0 | 0 | 0 | 107.9 | W5 N9 | W5-P7 WeakPolarHBondContact O-CD 3.43Å; P7-N9 PolarHBondContact O-N 3.32Å |
| 8 | N | 35.3 | Very low | 41.4 | Very low | 144 Ų | 144 | 149.9 Ų | 149.9 | 77% | 0.77 | 82% | 0.816 | S | S | * | * | | | trans | -78.2 | 97.7 | 165.6 | -161.4 | 14.1 | 0 | 0 | 0 | 107.1 | V6 | V6-N8 PolarHBondContact O-N 3.32Š|
| 9 | N | 46.6 | Very low | 41.8 | Very low | 145 Ų | 145 | 148.7 Ų | 148.7 | 78% | 0.775 | 81% | 0.807 | S | S | * | * | | | trans | -150.6 | 117.7 | 164.4 | -94.6 | -18.3 | 0 | 0 | 0 | 109.1 | P7 V11 | P7-N9 PolarHBondContact O-N 3.32Å; N9-V11 PolarHBondContact O-N 3.06Å; N9-V11 VanDerWaalsContact O-N 3.09Å |
| 10 | N | 35.1 | Very low | 42.1 | Very low | 163 Ų | 163 | 145.1 Ų | 145.1 | 87% | 0.872 | 79% | 0.792 | S | S | * | * | | | trans | -48.4 | 110.7 | 166.7 | -77.7 | -46.5 | 0 | 0 | 0 | 109.9 | | |
| 11 | V | 50.3 | Low | 42.3 | Very low | 135 Ų | 135 | 141.9 Ų | 141.9 | 82% | 0.818 | 79% | 0.792 | S | S | * | * | | | trans | -128.5 | 116.8 | 159.1 | -177.9 | 0 | 0 | 0 | 0 | 106.8 | N9 | N9-V11 PolarHBondContact O-N 3.06Å; N9-V11 VanDerWaalsContact O-N 3.09Å |
| 12 | D | 39.5 | Very low | 42.4 | Very low | 143 Ų | 143 | 138.8 Ų | 138.8 | 77% | 0.765 | 77% | 0.769 | S | S | * | * | | | trans | -50.4 | 138.8 | -175.1 | -62.2 | -69.1 | 0 | 0 | 0 | 113.2 | N14 | D12-N14 PolarHBondContact O-N 3.33Š|
| 13 | M | 42.1 | Very low | 43.1 | Very low | 186 Ų | 186 | 140.4 Ų | 140.4 | 92% | 0.916 | 77% | 0.769 | S | S | * | * | S | Bend | trans | -6.1 | 92 | 152.4 | -69.4 | -103.2 | 132.6 | 0 | 0 | 114.7 | | |
| 14 | N | 40.5 | Very low | 43 | Very low | 160 Ų | 160 | 135.8 Ų | 135.8 | 86% | 0.856 | 77% | 0.766 | S | S | * | * | | | trans | -158.1 | 45.6 | 158.3 | -97.2 | -32.9 | 0 | 0 | 0 | 110.5 | D12 G16 | D12-N14 PolarHBondContact O-N 3.33Å; N14-G16 PolarHBondContact O-N 3.23Å |
| 15 | D | 34.5 | Very low | 43.3 | Very low | 180 Ų | 180 | 138.7 Ų | 138.7 | 96% | 0.963 | 77% | 0.768 | S | S | * | * | | | trans | -74.8 | 100.3 | 155.5 | -81 | -35.8 | 0 | 0 | 0 | 107.4 | | |
| 16 | G | 36.8 | Very low | 42.9 | Very low | 64 Ų | 64 | 129.5 Ų | 129.5 | 66% | 0.66 | 75% | 0.749 | S | S | * | * | | | trans | -173 | 64.6 | -171 | 0 | 0 | 0 | 0 | 0 | 116.2 | N14 | N14-G16 PolarHBondContact O-N 3.23Š|
| 17 | C | 41.3 | Very low | 43 | Very low | 97 Ų | 97 | 128.5 Ų | 128.5 | 66% | 0.655 | 75% | 0.748 | S | S | * | * | | | trans | 75.6 | 106.3 | 154.4 | -145.3 | 0 | 0 | 0 | 0 | 116.1 | I19 | C17-I19 VanDerWaalsContact C-N 3.29Å; C17-I19 HydrophobicContact CB-CG1 4.44Å; C17-I19 PolarHBondContact O-N 3.38Å |
| 18 | S | 41.8 | Very low | 42.6 | Very low | 114 Ų | 114 | 129.7 Ų | 129.7 | 80% | 0.797 | 76% | 0.755 | S | S | * | * | | | trans | -55.2 | 95 | 148.6 | 54.7 | 0 | 0 | 0 | 0 | 108.5 | P20 | S18-P20 WeakPolarHBondContact O-CD 3.46Š|
| 19 | I | 49.5 | Very low | 43.2 | Very low | 127 Ų | 127 | 127 Ų | 127 | 65% | 0.651 | 75% | 0.753 | S | S | * | * | | | trans | -72.7 | 108.8 | 177.6 | -56.3 | 174.3 | 0 | 0 | 0 | 106.7 | C17 G21 Y22 | C17-I19 VanDerWaalsContact C-N 3.29Å; C17-I19 HydrophobicContact CB-CG1 4.44Å; C17-I19 PolarHBondContact O-N 3.38Å; I19-G21 PolarHBondContact O-N 3.28Å; I19-Y22 HydrophobicContact CG2-CE2 4.1Å |
| 20 | P | 47.4 | Very low | 43 | Very low | 76 Ų | 76 | 123.4 Ų | 123.4 | 49% | 0.494 | 74% | 0.739 | S | S | . | * | | | trans | -63.1 | 123.3 | 168.1 | -6.1 | 24.2 | 0 | 0 | 0 | 106.3 | S18 Y22 | S18-P20 WeakPolarHBondContact O-CD 3.46Å; P20-Y22 VanDerWaalsContact C-N 3.27Å; P20-Y22 HydrophobicContact CB-CD1 4.1Å; P20-Y22 HydrophobicContact CB-CE1 3.79Å; P20-Y22 WeakPolarHBondContact CD-OH 3.41Å; P20-Y22 HydrophobicContact CG-CD1 4.44Å; P20-Y22 HydrophobicContact CG-CE1 3.66Å; P20-Y22 VanDerWaalsContact O-CD1 3.3Å; P20-Y22 WeakPolarHBondContact O-CD1 3.48Å; P20-Y22 VanDerWaalsContact O-CD2 3.23Å; P20-Y22 WeakPolarHBondContact O-CD2 3.41Å; P20-Y22 VanDerWaalsContact O-CE1 3.29Å; P20-Y22 WeakPolarHBondContact O-CE1 3.26Å; P20-Y22 WeakPolarHBondContact O-CE2 3.02Å; P20-Y22 VanDerWaalsContact O-CG 3.28Å; P20-Y22 VanDerWaalsContact O-CZ 3.26Å; P20-Y22 PolarHBondContact O-N 3.18Å |
| 21 | G | 46.1 | Very low | 43.4 | Very low | 77 Ų | 77 | 124.6 Ų | 124.6 | 79% | 0.794 | 75% | 0.745 | S | S | * | * | | | trans | -64.3 | 87.9 | 174.4 | 0 | 0 | 0 | 0 | 0 | 110.3 | I19 I23 | I19-G21 PolarHBondContact O-N 3.28Å; G21-I23 PolarHBondContact O-N 3.45Å |
| 22 | Y | 45.3 | Very low | 43.3 | Very low | 170 Ų | 170 | 127.9 Ų | 127.9 | 67% | 0.667 | 74% | 0.742 | S | S | * | * | | | trans | -77 | 112.1 | 172.2 | -10.3 | -95.7 | 0 | 0 | 0 | 108.3 | I19 P20 S24 | I19-Y22 HydrophobicContact CG2-CE2 4.1Å; P20-Y22 VanDerWaalsContact C-N 3.27Å; P20-Y22 HydrophobicContact CB-CD1 4.1Å; P20-Y22 HydrophobicContact CB-CE1 3.79Å; P20-Y22 WeakPolarHBondContact CD-OH 3.41Å; P20-Y22 HydrophobicContact CG-CD1 4.44Å; P20-Y22 HydrophobicContact CG-CE1 3.66Å; P20-Y22 VanDerWaalsContact O-CD1 3.3Å; P20-Y22 WeakPolarHBondContact O-CD1 3.48Å; P20-Y22 VanDerWaalsContact O-CD2 3.23Å; P20-Y22 WeakPolarHBondContact O-CD2 3.41Å; P20-Y22 VanDerWaalsContact O-CE1 3.29Å; P20-Y22 WeakPolarHBondContact O-CE1 3.26Å; P20-Y22 WeakPolarHBondContact O-CE2 3.02Å; P20-Y22 VanDerWaalsContact O-CG 3.28Å; P20-Y22 VanDerWaalsContact O-CZ 3.26Å; P20-Y22 PolarHBondContact O-N 3.18Å; Y22-S24 PolarHBondContact O-N 3.32Å |
| 23 | I | 49.4 | Very low | 43.9 | Very low | 128 Ų | 128 | 128.6 Ų | 128.6 | 66% | 0.656 | 74% | 0.744 | S | S | * | * | | | trans | -75.1 | 102.7 | 163.5 | -57.8 | 171.8 | 0 | 0 | 0 | 106 | G21 Y25 | G21-I23 PolarHBondContact O-N 3.45Å; I23-Y25 HydrophobicContact CB-CE2 4.38Å; I23-Y25 HydrophobicContact CG2-CE1 4.32Å; I23-Y25 HydrophobicContact CG2-CE2 4.29Å; I23-Y25 WeakPolarHBondContact O-CD2 3.37Å; I23-Y25 PolarHBondContact O-N 3.45Å |
| 24 | S | 42.6 | Very low | 44.3 | Very low | 110 Ų | 110 | 125.8 Ų | 125.8 | 77% | 0.769 | 74% | 0.737 | S | S | * | * | | | trans | -72.1 | 109.1 | 171.8 | -175.1 | 0 | 0 | 0 | 0 | 109 | Y22 G26 | Y22-S24 PolarHBondContact O-N 3.32Å; S24-G26 PolarHBondContact O-N 3.36Å |
| 25 | Y | 43.2 | Very low | 44.8 | Very low | 212 Ų | 212 | 126.4 Ų | 126.4 | 83% | 0.831 | 73% | 0.732 | S | S | * | * | | | trans | -75.8 | 60 | 169.6 | -62.2 | -85.7 | 0 | 0 | 0 | 109.8 | I23 | I23-Y25 HydrophobicContact CB-CE2 4.38Å; I23-Y25 HydrophobicContact CG2-CE1 4.32Å; I23-Y25 HydrophobicContact CG2-CE2 4.29Å; I23-Y25 WeakPolarHBondContact O-CD2 3.37Å; I23-Y25 PolarHBondContact O-N 3.45Å |
| 26 | G | 39.9 | Very low | 45.4 | Very low | 53 Ų | 53 | 124.5 Ų | 124.5 | 55% | 0.546 | 72% | 0.722 | S | S | . | * | | | trans | -102.2 | 94.7 | 179.1 | 0 | 0 | 0 | 0 | 0 | 111.2 | S24 | S24-G26 PolarHBondContact O-N 3.36Š|
| 27 | S | 40.4 | Very low | 45.9 | Very low | 94 Ų | 94 | 128.8 Ų | 128.8 | 66% | 0.657 | 73% | 0.73 | S | S | * | * | | | trans | 59.1 | 126.7 | 163.9 | -153.8 | 0 | 0 | 0 | 0 | 117.2 | A29 | S27-A29 PolarHBondContact O-N 3.49Š|
| 28 | P | 48 | Very low | 45.9 | Very low | 145 Ų | 145 | 132.4 Ų | 132.4 | 94% | 0.942 | 74% | 0.737 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67.3 | 12 | -174.9 | 28.4 | -35.4 | 0 | 0 | 0 | 115.6 | | |
| 29 | A | 47.1 | Very low | 46.2 | Very low | 87 Ų | 87 | 135.1 Ų | 135.1 | 72% | 0.719 | 74% | 0.742 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -113.5 | -1.1 | -166.1 | 0 | 0 | 0 | 0 | 0 | 115.9 | S27 | S27-A29 PolarHBondContact O-N 3.49Š|
| 30 | S | 41.4 | Very low | 45.8 | Very low | 71 Ų | 71 | 134.2 Ų | 134.2 | 50% | 0.497 | 75% | 0.753 | S | S | . | * | | | trans | -155.9 | 73.4 | -175.1 | -153.8 | 0 | 0 | 0 | 0 | 114 | R32 | S30-R32 PolarHBondContact O-N 2.61Å; S30-R32 PolarHBondContact OG-NE 3.29Å |
| 31 | L | 44.3 | Very low | 45.5 | Very low | 188 Ų | 188 | 137.8 Ų | 137.8 | 98% | 0.984 | 77% | 0.768 | S | S | * | * | | | trans | -79.4 | 91 | 160.9 | -74.1 | 170 | 0 | 0 | 0 | 108.4 | | |
| 32 | R | 47.7 | Very low | 45.1 | Very low | 204 Ų | 204 | 143.6 Ų | 143.6 | 77% | 0.77 | 77% | 0.772 | S | S | * | * | | | trans | -102.6 | 114.4 | 168.1 | 14.9 | -178 | 171.2 | 162.6 | 3.9 | 107.6 | S30 V34 | S30-R32 PolarHBondContact O-N 2.61Å; S30-R32 PolarHBondContact OG-NE 3.29Å; R32-V34 PolarHBondContact O-N 3.2Å |
| 33 | I | 52.4 | Low | 45.2 | Very low | 158 Ų | 158 | 140.9 Ų | 140.9 | 81% | 0.81 | 77% | 0.772 | S | S | * | * | | | trans | -76.3 | 106.2 | 169.5 | -58 | 171.6 | 0 | 0 | 0 | 105.6 | K35 | I33-K35 PolarHBondContact O-N 3.1Š|
| 34 | V | 51.7 | Low | 44.6 | Very low | 126 Ų | 126 | 140.6 Ų | 140.6 | 76% | 0.764 | 78% | 0.782 | S | S | * | * | | | trans | -67.1 | 111.2 | 164.4 | 178.6 | 0 | 0 | 0 | 0 | 105.5 | R32 | R32-V34 PolarHBondContact O-N 3.2Š|
| 35 | K | 51.1 | Low | 44.9 | Very low | 173 Ų | 173 | 142.3 Ų | 142.3 | 75% | 0.752 | 78% | 0.782 | S | S | * | * | | | trans | -103.4 | 113.3 | 178.2 | -169.2 | 175.7 | -179.1 | 179.7 | 0 | 107.1 | I33 D37 | I33-K35 PolarHBondContact O-N 3.1Å; K35-D37 PolarHBondContact O-N 2.81Å |
| 36 | D | 46 | Very low | 45.1 | Very low | 140 Ų | 140 | 136.3 Ų | 136.3 | 75% | 0.749 | 77% | 0.771 | S | S | * | * | | | trans | -65.8 | 127.4 | 173.3 | -65.7 | -48.4 | 0 | 0 | 0 | 110 | H38 | D36-H38 VanDerWaalsContact C-N 3.28Å; D36-H38 PolarHBondContact O-N 3.06Å; D36-H38 VanDerWaalsContact O-N 3.09Å |
| 37 | D | 46.6 | Very low | 45.7 | Very low | 155 Ų | 155 | 139.7 Ų | 139.7 | 83% | 0.829 | 78% | 0.783 | S | S | * | * | | | trans | -79.6 | 24.8 | -164 | -83.7 | -38.3 | 0 | 0 | 0 | 115.8 | K35 | K35-D37 PolarHBondContact O-N 2.81Š|
| 38 | H | 42.3 | Very low | 46.1 | Very low | 173 Ų | 173 | 140.5 Ų | 140.5 | 80% | 0.801 | 78% | 0.784 | S | S | * | * | | | trans | -108.8 | 20.6 | -162.2 | -82.4 | -67 | 0 | 0 | 0 | 118.7 | D36 | D36-H38 VanDerWaalsContact C-N 3.28Å; D36-H38 PolarHBondContact O-N 3.06Å; D36-H38 VanDerWaalsContact O-N 3.09Å |
| 39 | L | 47.8 | Very low | 46.3 | Very low | 170 Ų | 170 | 138.8 Ų | 138.8 | 89% | 0.89 | 77% | 0.772 | S | S | * | * | | | trans | -136.1 | 87.6 | 172.5 | -80 | 165.5 | 0 | 0 | 0 | 112.4 | N41 | L39-N41 PolarHBondContact O-N 3Š|
| 40 | A | 40.9 | Very low | 46.2 | Very low | 108 Ų | 108 | 137.8 Ų | 137.8 | 89% | 0.893 | 76% | 0.76 | S | S | * | * | | | trans | -59.3 | 93 | 158.8 | 0 | 0 | 0 | 0 | 0 | 110 | | |
| 41 | N | 40.4 | Very low | 46.7 | Very low | 152 Ų | 152 | 142.6 Ų | 142.6 | 81% | 0.813 | 78% | 0.779 | S | S | * | * | | | trans | -144 | 133.3 | 153.1 | -146.4 | -10.9 | 0 | 0 | 0 | 111.2 | L39 V43 | L39-N41 PolarHBondContact O-N 3Å; N41-V43 PolarHBondContact O-N 3.03Å; N41-V43 VanDerWaalsContact O-N 3.1Å |
| 42 | K | 38.6 | Very low | 46.9 | Very low | 199 Ų | 199 | 141.2 Ų | 141.2 | 87% | 0.865 | 77% | 0.772 | S | S | * | * | | | trans | -74.4 | 94.5 | -161.4 | -61.5 | 179 | 175.2 | -169.7 | 0 | 110.8 | | |
| 43 | V | 46.6 | Very low | 46.8 | Very low | 113 Ų | 113 | 135.8 Ų | 135.8 | 69% | 0.685 | 77% | 0.765 | S | S | * | * | | | trans | -142.3 | 104.3 | 152.6 | -171.1 | 0 | 0 | 0 | 0 | 107.8 | N41 L45 | N41-V43 PolarHBondContact O-N 3.03Å; N41-V43 VanDerWaalsContact O-N 3.1Å; V43-L45 VanDerWaalsContact C-N 3.29Å; V43-L45 HydrophobicContact CG1-CD2 4.14Å; V43-L45 HydrophobicContact CG1-CG 3.97Å; V43-L45 PolarHBondContact O-N 3.35Å |
| 44 | S | 38.1 | Very low | 46.5 | Very low | 121 Ų | 121 | 135.7 Ų | 135.7 | 85% | 0.846 | 77% | 0.766 | S | S | * | * | | | trans | -60.7 | 89.9 | 169.3 | 179.5 | 0 | 0 | 0 | 0 | 109 | | |
| 45 | L | 49.5 | Very low | 46.4 | Very low | 147 Ų | 147 | 140.3 Ų | 140.3 | 77% | 0.77 | 77% | 0.769 | S | S | * | * | | | trans | -101.3 | 90.4 | 163.1 | -65.1 | 178.8 | 0 | 0 | 0 | 106.2 | V43 | V43-L45 VanDerWaalsContact C-N 3.29Å; V43-L45 HydrophobicContact CG1-CD2 4.14Å; V43-L45 HydrophobicContact CG1-CG 3.97Å; V43-L45 PolarHBondContact O-N 3.35Å |
| 46 | S | 45.8 | Very low | 46.5 | Very low | 86 Ų | 86 | 139.6 Ų | 139.6 | 60% | 0.601 | 77% | 0.772 | S | S | * | * | | | trans | -51 | 125.7 | 169.9 | 69.8 | 0 | 0 | 0 | 0 | 108.3 | V48 | S46-V48 PolarHBondContact O-N 3.23Š|
| 47 | P | 52.7 | Low | 46.7 | Very low | 124 Ų | 124 | 138.4 Ų | 138.4 | 81% | 0.805 | 77% | 0.77 | S | S | * | * | | | trans | -80.5 | 73.6 | 177.9 | 34 | -30.7 | 0 | 0 | 0 | 106.8 | P49 | P47-P49 WeakPolarHBondContact O-CD 3.36Š|
| 48 | V | 49.3 | Very low | 47 | Very low | 111 Ų | 111 | 139 Ų | 139 | 67% | 0.673 | 77% | 0.768 | S | S | * | * | | | trans | -79.9 | 109 | 164.9 | 178.1 | 0 | 0 | 0 | 0 | 105.3 | S46 S50 | S46-V48 PolarHBondContact O-N 3.23Å; V48-S50 PolarHBondContact O-N 3.11Å |
| 49 | P | 52.5 | Low | 47.7 | Very low | 108 Ų | 108 | 134.2 Ų | 134.2 | 70% | 0.701 | 75% | 0.751 | S | S | * | * | | | trans | -64.4 | 111.3 | 168 | 28.4 | -30.1 | 0 | 0 | 0 | 105.5 | P47 L51 | P47-P49 WeakPolarHBondContact O-CD 3.36Å; P49-L51 PolarHBondContact O-N 3.39Å |
| 50 | S | 45.1 | Very low | 48.2 | Very low | 67 Ų | 67 | 129.6 Ų | 129.6 | 47% | 0.469 | 73% | 0.731 | S | S | . | * | | | trans | -61.7 | 109.2 | 177 | 85.9 | 0 | 0 | 0 | 0 | 107.3 | V48 L52 S53 | V48-S50 PolarHBondContact O-N 3.11Å; S50-L52 PolarHBondContact O-N 3.37Å; S50-S53 PolarHBondContact OG-OG 2.88Å |
| 51 | L | 50.6 | Low | 49 | Very low | 171 Ų | 171 | 129.2 Ų | 129.2 | 90% | 0.895 | 72% | 0.719 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.1 | 8.9 | 166.6 | -93.4 | 158.8 | 0 | 0 | 0 | 112.6 | P49 | P49-L51 PolarHBondContact O-N 3.39Š|
| 52 | L | 48.5 | Very low | 49.6 | Very low | 160 Ų | 160 | 127.7 Ų | 127.7 | 84% | 0.838 | 71% | 0.707 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -114.9 | 6.7 | -171.1 | -68.7 | 167.7 | 0 | 0 | 0 | 113.8 | S50 | S50-L52 PolarHBondContact O-N 3.37Š|
| 53 | S | 46.5 | Very low | 50.3 | Low | 89 Ų | 89 | 121.9 Ų | 121.9 | 62% | 0.622 | 69% | 0.685 | S | S | * | * | | | trans | -97.4 | 10.3 | 179 | -72.5 | 0 | 0 | 0 | 0 | 115 | S50 R55 | S50-S53 PolarHBondContact OG-OG 2.88Å; S53-R55 PolarHBondContact O-N 3.23Å |
| 54 | L | 45.2 | Very low | 50.6 | Low | 157 Ų | 157 | 125.1 Ų | 125.1 | 82% | 0.822 | 69% | 0.685 | S | S | * | * | | | trans | -75.8 | 77.1 | 159 | -72.6 | 170.6 | 0 | 0 | 0 | 108.3 | I56 | L54-I56 VanDerWaalsContact C-N 3.28Å; L54-I56 PolarHBondContact O-N 3.23Å |
| 55 | R | 49.5 | Very low | 51.1 | Low | 222 Ų | 222 | 125 Ų | 125 | 84% | 0.838 | 67% | 0.672 | S | S | * | * | | | trans | -65.4 | 103 | 155.5 | -57.8 | -174 | -146.7 | 178.7 | 7.1 | 104.5 | S53 V57 | S53-R55 PolarHBondContact O-N 3.23Å; R55-V57 PolarHBondContact O-N 3.03Å |
| 56 | I | 54.6 | Low | 51.2 | Low | 158 Ų | 158 | 125.6 Ų | 125.6 | 81% | 0.81 | 66% | 0.664 | S | S | * | * | | | trans | -63.1 | 89.3 | 165.1 | -61 | 167.8 | 0 | 0 | 0 | 104.3 | L54 E58 | L54-I56 VanDerWaalsContact C-N 3.28Å; L54-I56 PolarHBondContact O-N 3.23Å; I56-E58 PolarHBondContact O-N 2.87Å |
| 57 | V | 50.3 | Low | 51.6 | Low | 115 Ų | 115 | 130.1 Ų | 130.1 | 70% | 0.697 | 67% | 0.669 | S | S | * | * | | | trans | -62.9 | 101.8 | 162.6 | 173.1 | 0 | 0 | 0 | 0 | 103.3 | R55 T59 | R55-V57 PolarHBondContact O-N 3.03Å; V57-T59 VanDerWaalsContact C-N 3.26Å; V57-T59 PolarHBondContact O-N 3.23Å |
| 58 | E | 51.4 | Low | 51.8 | Low | 168 Ų | 168 | 132.4 Ų | 132.4 | 79% | 0.785 | 67% | 0.667 | S | S | * | * | | | trans | -53.9 | 97.7 | 173.1 | -173.8 | 176 | 176.3 | 0 | 0 | 106.9 | I56 P60 | I56-E58 PolarHBondContact O-N 2.87Å; E58-P60 WeakPolarHBondContact O-CD 3.13Å |
| 59 | T | 58.8 | Low | 52.1 | Low | 73 Ų | 73 | 132 Ų | 132 | 45% | 0.448 | 66% | 0.661 | S | S | . | * | | | trans | -64.4 | 124.1 | 175.8 | 44.1 | 0 | 0 | 0 | 0 | 106.3 | V57 | V57-T59 VanDerWaalsContact C-N 3.26Å; V57-T59 PolarHBondContact O-N 3.23Å |
| 60 | P | 56.9 | Low | 52.3 | Low | 73 Ų | 73 | 129 Ų | 129 | 47% | 0.474 | 65% | 0.645 | S | S | . | * | | | trans | -50.1 | 137.2 | 178.1 | -26.8 | 32.8 | 0 | 0 | 0 | 109.5 | E58 E62 I63 | E58-P60 WeakPolarHBondContact O-CD 3.13Å; P60-E62 PolarHBondContact O-N 2.69Å; P60-I63 PolarHBondContact O-N 2.94Å |
| 61 | P | 57.8 | Low | 53.1 | Low | 99 Ų | 99 | 128.7 Ų | 128.7 | 64% | 0.643 | 65% | 0.646 | S | S | * | * | H | α-helix | trans | -54.9 | -18 | -174.8 | 18 | -30.1 | 0 | 0 | 0 | 113.6 | I63 R64 | P61-I63 PolarHBondContact O-N 2.94Å; P61-R64 PolarHBondContact O-N 2.71Å |
| 62 | E | 54 | Low | 53.7 | Low | 121 Ų | 121 | 128.8 Ų | 128.8 | 57% | 0.565 | 64% | 0.64 | S | S | * | * | H | α-helix | trans | -62.6 | -33.8 | 174.9 | -153 | 177.2 | 163.9 | 0 | 0 | 114.2 | P60 R66 | P60-E62 PolarHBondContact O-N 2.69Å; E62-R66 WeakPolarHBondContact O-CG 3.3Å; E62-R66 PolarHBondContact O-N 3.37Å; E62-R66 IonicContact OE1-CZ 3.78Å; E62-R66 IonicContact OE1-NH2 2.71Å; E62-R66 PolarHBondContact OE1-NH2 3.2Å |
| 63 | I | 53.2 | Low | 54.1 | Low | 76 Ų | 76 | 129 Ų | 129 | 39% | 0.39 | 63% | 0.634 | S | S | . | * | H | α-helix | trans | -73.4 | -34.9 | 179.1 | -59.5 | 175.9 | 0 | 0 | 0 | 110.5 | P60 P61 M65 R66 Y67 | P60-I63 PolarHBondContact O-N 2.94Å; P61-I63 PolarHBondContact O-N 2.94Å; I63-M65 VanDerWaalsContact C-N 3.28Å; I63-M65 PolarHBondContact O-N 3.21Å; I63-R66 PolarHBondContact O-N 2.83Å; I63-Y67 HydrophobicContact CG2-CD2 3.81Å; I63-Y67 HydrophobicContact CG2-CE2 3.78Å; I63-Y67 WeakPolarHBondContact O-CD2 3.22Å; I63-Y67 PolarHBondContact O-N 3.33Å |
| 64 | R | 52.3 | Low | 54.9 | Low | 181 Ų | 181 | 130.9 Ų | 130.9 | 68% | 0.683 | 64% | 0.636 | S | S | * | * | H | α-helix | trans | -65.9 | -30.3 | 179.9 | -66.3 | 177.9 | 65.3 | -171.4 | 0.6 | 112.8 | P61 | P61-R64 PolarHBondContact O-N 2.71Å |
| 65 | M | 48 | Very low | 55.8 | Low | 119 Ų | 119 | 130.8 Ų | 130.8 | 59% | 0.586 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -76.5 | -41.8 | 177.1 | -66.6 | -61.9 | -69.5 | 0 | 0 | 111.4 | I63 Y67 K68 D69 | I63-M65 VanDerWaalsContact C-N 3.28Å; I63-M65 PolarHBondContact O-N 3.21Å; M65-Y67 VanDerWaalsContact C-N 3.32Å; M65-Y67 PolarHBondContact O-N 3.47Å; M65-K68 PolarHBondContact O-N 2.95Å; M65-D69 PolarHBondContact O-N 3.44Å; M65-D69 VanDerWaalsContact O-N 3.11Å |
| 66 | R | 53.3 | Low | 56.6 | Low | 160 Ų | 160 | 128.5 Ų | 128.5 | 60% | 0.604 | 63% | 0.627 | S | S | * | * | H | α-helix | trans | -63.7 | -34.3 | 178.6 | -64.4 | -177 | -159 | -157.6 | 7.4 | 112.7 | E62 I63 A70 | E62-R66 WeakPolarHBondContact O-CG 3.3Å; E62-R66 PolarHBondContact O-N 3.37Å; E62-R66 IonicContact OE1-CZ 3.78Å; E62-R66 IonicContact OE1-NH2 2.71Å; E62-R66 PolarHBondContact OE1-NH2 3.2Å; I63-R66 PolarHBondContact O-N 2.83Å; R66-A70 WeakPolarHBondContact O-CB 3.23Å; R66-A70 PolarHBondContact O-N 3.05Å |
| 67 | Y | 52.3 | Low | 57 | Low | 180 Ų | 180 | 126.2 Ų | 126.2 | 71% | 0.706 | 62% | 0.622 | S | S | * | * | H | α-helix | trans | -70 | -34.6 | 176.2 | -91.5 | -87.4 | 0 | 0 | 0 | 113.8 | I63 M65 A71 | I63-Y67 HydrophobicContact CG2-CD2 3.81Å; I63-Y67 HydrophobicContact CG2-CE2 3.78Å; I63-Y67 WeakPolarHBondContact O-CD2 3.22Å; I63-Y67 PolarHBondContact O-N 3.33Å; M65-Y67 VanDerWaalsContact C-N 3.32Å; M65-Y67 PolarHBondContact O-N 3.47Å; Y67-A71 WeakPolarHBondContact O-CB 3.34Å; Y67-A71 PolarHBondContact O-N 2.96Å |
| 68 | K | 57.6 | Low | 57.4 | Low | 172 Ų | 172 | 125.3 Ų | 125.3 | 75% | 0.748 | 62% | 0.617 | S | S | * | * | H | α-helix | trans | -73.2 | -38.3 | 176.6 | -80.3 | -168.7 | 172.2 | -172.9 | 0 | 112.4 | M65 | M65-K68 PolarHBondContact O-N 2.95Å |
| 69 | D | 55.5 | Low | 57.5 | Low | 103 Ų | 103 | 124.3 Ų | 124.3 | 55% | 0.551 | 61% | 0.612 | S | S | * | * | H | α-helix | trans | -80.4 | -37.4 | 179.9 | -74.2 | -24.2 | 0 | 0 | 0 | 112.6 | M65 A71 K72 F73 | M65-D69 PolarHBondContact O-N 3.44Å; M65-D69 VanDerWaalsContact O-N 3.11Å; D69-A71 VanDerWaalsContact C-N 3.29Å; D69-A71 PolarHBondContact O-N 2.89Å; D69-K72 WeakPolarHBondContact O-CB 3.29Å; D69-K72 PolarHBondContact O-N 3.34Å; D69-F73 VanDerWaalsContact O-CD2 3.26Å; D69-F73 WeakPolarHBondContact O-CD2 3.09Å |
| 70 | A | 57.4 | Low | 57.3 | Low | 45 Ų | 45 | 129 Ų | 129 | 37% | 0.372 | 63% | 0.629 | S | S | . | * | H | α-helix | trans | -68.5 | -27.3 | 177.8 | 0 | 0 | 0 | 0 | 0 | 112.8 | R66 K72 F73 L74 | R66-A70 WeakPolarHBondContact O-CB 3.23Å; R66-A70 PolarHBondContact O-N 3.05Å; A70-K72 PolarHBondContact O-N 3.1Å; A70-F73 PolarHBondContact O-N 3.38Å; A70-L74 PolarHBondContact O-N 3.07Å |
| 71 | A | 61.4 | Low | 57.1 | Low | 60 Ų | 60 | 132.3 Ų | 132.3 | 50% | 0.496 | 64% | 0.642 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -62.5 | -24.2 | 175.2 | 0 | 0 | 0 | 0 | 0 | 113 | Y67 D69 F73 | Y67-A71 WeakPolarHBondContact O-CB 3.34Å; Y67-A71 PolarHBondContact O-N 2.96Å; D69-A71 VanDerWaalsContact C-N 3.29Å; D69-A71 PolarHBondContact O-N 2.89Å; A71-F73 VanDerWaalsContact C-N 3.33Å |
| 72 | K | 63.8 | Low | 56.5 | Low | 174 Ų | 174 | 134.5 Ų | 134.5 | 76% | 0.757 | 65% | 0.648 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.8 | -26.5 | 173.9 | -176.5 | 177.2 | 175.6 | -175.8 | 0 | 112.8 | D69 A70 | D69-K72 WeakPolarHBondContact O-CB 3.29Å; D69-K72 PolarHBondContact O-N 3.34Å; A70-K72 PolarHBondContact O-N 3.1Å |
| 73 | F | 56.1 | Low | 56.2 | Low | 164 Ų | 164 | 137.1 Ų | 137.1 | 72% | 0.719 | 66% | 0.66 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -95.5 | -14 | 179.7 | -59.3 | -76.3 | 0 | 0 | 0 | 112.9 | D69 A70 A71 I75 | D69-F73 VanDerWaalsContact O-CD2 3.26Å; D69-F73 WeakPolarHBondContact O-CD2 3.09Å; A70-F73 PolarHBondContact O-N 3.38Å; A71-F73 VanDerWaalsContact C-N 3.33Å; F73-I75 VanDerWaalsContact C-N 3.27Å; F73-I75 PolarHBondContact O-N 2.84Å |
| 74 | L | 64 | Low | 56.1 | Low | 128 Ų | 128 | 139.3 Ų | 139.3 | 67% | 0.67 | 68% | 0.677 | S | S | * | * | | | trans | -78.1 | 79 | 170.1 | -74.7 | 163 | 0 | 0 | 0 | 109.8 | A70 W76 | A70-L74 PolarHBondContact O-N 3.07Å; L74-W76 VanDerWaalsContact C-N 3.28Å; L74-W76 PolarHBondContact O-N 3.38Å |
| 75 | I | 63.9 | Low | 55.9 | Low | 155 Ų | 155 | 139.3 Ų | 139.3 | 80% | 0.795 | 69% | 0.685 | S | S | * | * | | | trans | -72.5 | 91.2 | 161.9 | -55.8 | 173.9 | 0 | 0 | 0 | 106.1 | F73 | F73-I75 VanDerWaalsContact C-N 3.27Å; F73-I75 PolarHBondContact O-N 2.84Å |
| 76 | W | 67.3 | Low | 55.9 | Low | 174 Ų | 174 | 137.7 Ų | 137.7 | 66% | 0.659 | 68% | 0.682 | S | S | * | * | | | trans | -68.7 | 132.8 | 166.7 | 75.4 | -86.3 | 0 | 0 | 0 | 107.7 | L74 T78 H79 | L74-W76 VanDerWaalsContact C-N 3.28Å; L74-W76 PolarHBondContact O-N 3.38Å; W76-T78 VanDerWaalsContact CH2-CA 3.49Å; W76-T78 HydrophobicContact CH2-CG2 3.72Å; W76-T78 HydrophobicContact CZ2-CG2 3.48Å; W76-T78 VanDerWaalsContact CZ2-CG2 3.48Å; W76-T78 HydrophobicContact CZ3-CG2 4.38Å; W76-T78 PolarHBondContact O-N 2.78Å; W76-H79 HydrophobicContact CZ3-CB 4.46Å |
| 77 | P | 61.3 | Low | 55.3 | Low | 111 Ų | 111 | 134.6 Ų | 134.6 | 72% | 0.721 | 69% | 0.685 | S | S | * | * | | | trans | -64.2 | 113.7 | 176.9 | 22.2 | -28.9 | 0 | 0 | 0 | 108.6 | H79 | P77-H79 PolarHBondContact O-N 3.42Š|
| 78 | T | 59.4 | Low | 55 | Low | 96 Ų | 96 | 131.5 Ų | 131.5 | 59% | 0.589 | 69% | 0.689 | S | S | * | * | | | trans | -56.1 | 110.2 | 174.1 | 38.4 | 0 | 0 | 0 | 0 | 108.8 | W76 Q80 | W76-T78 VanDerWaalsContact CH2-CA 3.49Å; W76-T78 HydrophobicContact CH2-CG2 3.72Å; W76-T78 HydrophobicContact CZ2-CG2 3.48Å; W76-T78 VanDerWaalsContact CZ2-CG2 3.48Å; W76-T78 HydrophobicContact CZ3-CG2 4.38Å; W76-T78 PolarHBondContact O-N 2.78Å; T78-Q80 PolarHBondContact O-N 2.74Å |
| 79 | H | 53.3 | Low | 54.4 | Low | 146 Ų | 146 | 132.1 Ų | 132.1 | 68% | 0.676 | 70% | 0.695 | S | S | * | * | | | trans | -61.2 | 104.9 | 175.5 | -176.5 | -89.4 | 0 | 0 | 0 | 107.2 | W76 P77 L81 | W76-H79 HydrophobicContact CZ3-CB 4.46Å; P77-H79 PolarHBondContact O-N 3.42Å; H79-L81 PolarHBondContact O-N 2.94Å |
| 80 | Q | 54.4 | Low | 53.9 | Low | 173 Ų | 173 | 131.5 Ų | 131.5 | 81% | 0.808 | 69% | 0.689 | S | S | * | * | | | trans | -69.1 | 89.6 | 174.1 | -65.8 | -153.8 | 1.6 | 0 | 0 | 107.5 | T78 N82 | T78-Q80 PolarHBondContact O-N 2.74Å; Q80-N82 PolarHBondContact O-N 2.98Å; Q80-N82 VanDerWaalsContact O-N 3.1Å |
| 81 | L | 53.7 | Low | 53.4 | Low | 141 Ų | 141 | 135.9 Ų | 135.9 | 74% | 0.738 | 71% | 0.706 | S | S | * | * | | | trans | -64.5 | 110.8 | 168.8 | -163.4 | 85.7 | 0 | 0 | 0 | 106.7 | H79 Q83 | H79-L81 PolarHBondContact O-N 2.94Å; L81-Q83 PolarHBondContact O-N 2.9Å |
| 82 | N | 44 | Very low | 53 | Low | 146 Ų | 146 | 138.9 Ų | 138.9 | 78% | 0.781 | 72% | 0.723 | S | S | * | * | | | trans | -49.6 | 101.2 | 177.2 | -98.1 | -29.4 | 0 | 0 | 0 | 110.8 | Q80 V84 | Q80-N82 PolarHBondContact O-N 2.98Å; Q80-N82 VanDerWaalsContact O-N 3.1Å; N82-V84 PolarHBondContact O-N 2.95Å |
| 83 | Q | 48.6 | Very low | 52.3 | Low | 176 Ų | 176 | 139.2 Ų | 139.2 | 82% | 0.822 | 72% | 0.72 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -79.4 | 7.5 | -178.2 | -154.1 | 176.1 | 4.4 | 0 | 0 | 112.8 | L81 | L81-Q83 PolarHBondContact O-N 2.9Š|
| 84 | V | 49.6 | Very low | 51.6 | Low | 122 Ų | 122 | 140.4 Ų | 140.4 | 74% | 0.739 | 72% | 0.719 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -91.6 | -2.9 | -165.1 | -177.5 | 0 | 0 | 0 | 0 | 113.8 | N82 | N82-V84 PolarHBondContact O-N 2.95Š|
| 85 | Q | 49.1 | Very low | 50.6 | Low | 180 Ų | 180 | 137.8 Ų | 137.8 | 84% | 0.841 | 72% | 0.724 | S | S | * | * | S | Bend | trans | -134.6 | 12.3 | -177.3 | -68.2 | -172.4 | -3.7 | 0 | 0 | 116.4 | | |
| 86 | T | 47.4 | Very low | 49.6 | Very low | 85 Ų | 85 | 140.7 Ų | 140.7 | 52% | 0.521 | 73% | 0.726 | S | S | . | * | | | trans | -109.5 | 48.2 | 167.3 | 64.1 | 0 | 0 | 0 | 0 | 110.8 | | |
| 87 | S | 41.6 | Very low | 48.8 | Very low | 96 Ų | 96 | 136.9 Ų | 136.9 | 67% | 0.671 | 72% | 0.722 | S | S | * | * | | | trans | -70.9 | 127.3 | 161.4 | 53.1 | 0 | 0 | 0 | 0 | 108.8 | | |
| 88 | S | 45.9 | Very low | 47.9 | Very low | 115 Ų | 115 | 135.9 Ų | 135.9 | 80% | 0.804 | 73% | 0.732 | S | S | * | * | S | Bend | trans | 79 | 3.1 | 154.8 | 71.7 | 0 | 0 | 0 | 0 | 122.8 | | |
| 89 | Q | 45.3 | Very low | 47 | Very low | 185 Ų | 185 | 134.1 Ų | 134.1 | 86% | 0.864 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -144.1 | 8.9 | 172.4 | -84.2 | -143.4 | -1.4 | 0 | 0 | 118.2 | | |
| 90 | Q | 45 | Very low | 46.8 | Very low | 89 Ų | 89 | 136.7 Ų | 136.7 | 42% | 0.416 | 74% | 0.742 | S | S | . | * | | | trans | -108.4 | 5.6 | -177.1 | -94.9 | -163 | 2.7 | 0 | 0 | 117 | S92 R93 | Q90-S92 PolarHBondContact O-N 2.77Å; Q90-R93 HydrophobicContact CG-CB 4.27Å; Q90-R93 PolarHBondContact O-N 2.95Å |
| 91 | D | 46.8 | Very low | 46.6 | Very low | 138 Ų | 138 | 134.9 Ų | 134.9 | 74% | 0.738 | 74% | 0.742 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -61.6 | -6.5 | 171.6 | -75.4 | -33.2 | 0 | 0 | 0 | 113.7 | | |
| 92 | S | 52.1 | Low | 46.3 | Very low | 122 Ų | 122 | 136.6 Ų | 136.6 | 85% | 0.853 | 75% | 0.747 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -107.5 | 2.8 | 178.2 | -52.4 | 0 | 0 | 0 | 0 | 114.5 | Q90 | Q90-S92 PolarHBondContact O-N 2.77Š|
| 93 | R | 50.4 | Low | 46.3 | Very low | 181 Ų | 181 | 139 Ų | 139 | 68% | 0.683 | 75% | 0.75 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -110.4 | -23.7 | -172.9 | -171 | 169.1 | -109.9 | -155.2 | -3 | 114.9 | Q90 | Q90-R93 HydrophobicContact CG-CB 4.27Å; Q90-R93 PolarHBondContact O-N 2.95Å |
| 94 | W | 41.4 | Very low | 46.3 | Very low | 189 Ų | 189 | 135.6 Ų | 135.6 | 72% | 0.716 | 75% | 0.746 | S | S | * | * | S | Bend | trans | -139.2 | 109.9 | 169 | -64.6 | 102.8 | 0 | 0 | 0 | 106.5 | Y96 | W94-Y96 HydrophobicContact CB-CD2 4.06Å; W94-Y96 HydrophobicContact CB-CE2 4.33Å; W94-Y96 PolarHBondContact O-N 3.22Å |
| 95 | G | 42 | Very low | 45.8 | Very low | 74 Ų | 74 | 134.9 Ų | 134.9 | 76% | 0.763 | 75% | 0.747 | S | S | * | * | | | trans | -65.9 | 61.6 | -172.6 | 0 | 0 | 0 | 0 | 0 | 114.9 | T97 | G95-T97 PolarHBondContact O-N 2.89Š|
| 96 | Y | 43.8 | Very low | 45.7 | Very low | 215 Ų | 215 | 132.6 Ų | 132.6 | 84% | 0.843 | 75% | 0.745 | S | S | * | * | | | trans | -90.4 | 50.7 | 163.2 | -71.3 | -82 | 0 | 0 | 0 | 109.6 | W94 | W94-Y96 HydrophobicContact CB-CD2 4.06Å; W94-Y96 HydrophobicContact CB-CE2 4.33Å; W94-Y96 PolarHBondContact O-N 3.22Å |
| 97 | T | 49 | Very low | 45.2 | Very low | 95 Ų | 95 | 137.5 Ų | 137.5 | 58% | 0.583 | 76% | 0.76 | S | S | * | * | S | Bend | trans | -103.5 | 149.5 | 152 | 61.4 | 0 | 0 | 0 | 0 | 105.6 | G95 G99 | G95-T97 PolarHBondContact O-N 2.89Å; T97-G99 PolarHBondContact O-N 3.19Å |
| 98 | G | 43.3 | Very low | 45.2 | Very low | 89 Ų | 89 | 140.9 Ų | 140.9 | 92% | 0.918 | 77% | 0.767 | S | S | * | * | | | trans | -62.5 | 66.2 | -179.8 | 0 | 0 | 0 | 0 | 0 | 113.1 | K100 | G98-K100 PolarHBondContact O-N 3.2Š|
| 99 | G | 41.2 | Very low | 45 | Very low | 59 Ų | 59 | 139 Ų | 139 | 61% | 0.608 | 77% | 0.765 | S | S | * | * | | | trans | -78.8 | 107.5 | -171.1 | 0 | 0 | 0 | 0 | 0 | 109.4 | T97 V101 | T97-G99 PolarHBondContact O-N 3.19Å; G99-V101 PolarHBondContact O-N 2.98Å |
| 100 | K | 49.2 | Very low | 44.8 | Very low | 200 Ų | 200 | 137 Ų | 137 | 87% | 0.87 | 77% | 0.765 | S | S | * | * | | | trans | -33.3 | 121.5 | 163.7 | -60.4 | 167.8 | -176.8 | 174.4 | 0 | 109.4 | G98 Q102 | G98-K100 PolarHBondContact O-N 3.2Å; K100-Q102 PolarHBondContact O-N 3.04Å |
| 101 | V | 49.1 | Very low | 44.9 | Very low | 135 Ų | 135 | 137.7 Ų | 137.7 | 82% | 0.818 | 78% | 0.778 | S | S | * | * | | | trans | -53.4 | 100.3 | 173 | 175.9 | 0 | 0 | 0 | 0 | 108.2 | G99 K103 | G99-V101 PolarHBondContact O-N 2.98Å; V101-K103 PolarHBondContact O-N 3Å; V101-K103 VanDerWaalsContact O-N 3.1Å |
| 102 | Q | 47.9 | Very low | 44.9 | Very low | 177 Ų | 177 | 138.6 Ų | 138.6 | 83% | 0.827 | 78% | 0.783 | S | S | * | * | | | trans | -73 | 101.8 | 175.6 | -174.1 | 172.9 | -14.1 | 0 | 0 | 107 | K100 S104 | K100-Q102 PolarHBondContact O-N 3.04Å; Q102-S104 VanDerWaalsContact C-N 3.33Å; Q102-S104 PolarHBondContact O-N 3.34Å |
| 103 | K | 43.1 | Very low | 44.2 | Very low | 196 Ų | 196 | 138.4 Ų | 138.4 | 85% | 0.852 | 78% | 0.781 | S | S | * | * | | | trans | -66.8 | 89.3 | 173.1 | -65 | 177.4 | 171.8 | -173 | 0 | 108.7 | V101 S105 | V101-K103 PolarHBondContact O-N 3Å; V101-K103 VanDerWaalsContact O-N 3.1Å; K103-S105 PolarHBondContact O-N 2.78Å |
| 104 | S | 49.8 | Very low | 43.9 | Very low | 106 Ų | 106 | 135.4 Ų | 135.4 | 74% | 0.741 | 78% | 0.783 | S | S | * | * | | | trans | -77.2 | 103.7 | 166.7 | 39 | 0 | 0 | 0 | 0 | 109.1 | Q102 T106 | Q102-S104 VanDerWaalsContact C-N 3.33Å; Q102-S104 PolarHBondContact O-N 3.34Å; S104-T106 PolarHBondContact O-N 3.26Å |
| 105 | S | 39.2 | Very low | 44.1 | Very low | 107 Ų | 107 | 136.7 Ų | 136.7 | 75% | 0.748 | 79% | 0.794 | S | S | * | * | | | trans | -43.3 | 122.6 | 161.7 | 168.8 | 0 | 0 | 0 | 0 | 111.9 | K103 | K103-S105 PolarHBondContact O-N 2.78Š|
| 106 | T | 46 | Very low | 44.2 | Very low | 132 Ų | 132 | 142.9 Ų | 142.9 | 81% | 0.81 | 80% | 0.8 | S | S | * | * | | | trans | -140.3 | 93.1 | 148.5 | -56.5 | 0 | 0 | 0 | 0 | 106.9 | S104 M108 | S104-T106 PolarHBondContact O-N 3.26Å; T106-M108 PolarHBondContact O-N 2.85Å |
| 107 | F | 36.8 | Very low | 44.6 | Very low | 188 Ų | 188 | 139.5 Ų | 139.5 | 83% | 0.825 | 80% | 0.802 | S | S | * | * | | | trans | -69.1 | 107.5 | 170.1 | 170.5 | -95.7 | 0 | 0 | 0 | 108.4 | | |
| 108 | M | 42.2 | Very low | 44.3 | Very low | 167 Ų | 167 | 140.6 Ų | 140.6 | 82% | 0.823 | 81% | 0.813 | S | S | * | * | | | trans | -161.6 | 115.9 | 156.3 | -77.3 | -51.5 | -96.5 | 0 | 0 | 108.9 | T106 | T106-M108 PolarHBondContact O-N 2.85Š|
| 109 | G | 41.1 | Very low | 44.2 | Very low | 74 Ų | 74 | 140.5 Ų | 140.5 | 76% | 0.763 | 80% | 0.804 | S | S | * | * | | | trans | 101.1 | 96.4 | 160.2 | 0 | 0 | 0 | 0 | 0 | 116.1 | | |
| 110 | T | 41.5 | Very low | 44.1 | Very low | 143 Ų | 143 | 147.4 Ų | 147.4 | 88% | 0.877 | 82% | 0.823 | S | S | * | * | | | trans | -54.7 | 141.8 | 159.1 | 37.9 | 0 | 0 | 0 | 0 | 110.6 | | |
| 111 | P | 46.8 | Very low | 43.7 | Very low | 104 Ų | 104 | 141.6 Ų | 141.6 | 68% | 0.675 | 81% | 0.812 | S | S | * | * | | | | -147.8 | 139.9 | 101.7 | 31 | -11 | 0 | 0 | 0 | 115.6 | | |
| 112 | N | 47.2 | Very low | 43.6 | Very low | 157 Ų | 157 | 140.7 Ų | 140.7 | 84% | 0.84 | 81% | 0.807 | S | S | * | * | | | trans | 71.6 | 95.2 | 141.5 | -56.8 | -23.2 | 0 | 0 | 0 | 120 | | |
| 113 | S | 37.3 | Very low | 43.3 | Very low | 118 Ų | 118 | 139 Ų | 139 | 83% | 0.825 | 80% | 0.803 | S | S | * | * | | | trans | -65.8 | 111.9 | 163.4 | 149.8 | 0 | 0 | 0 | 0 | 112.6 | | |
| 114 | V | 43.4 | Very low | 43.5 | Very low | 119 Ų | 119 | 138.3 Ų | 138.3 | 72% | 0.721 | 81% | 0.805 | S | S | * | * | | | trans | -152.1 | 58.9 | 150.9 | -166.4 | 0 | 0 | 0 | 0 | 110.3 | | |
| 115 | F | 45.7 | Very low | 43.4 | Very low | 216 Ų | 216 | 138.5 Ų | 138.5 | 95% | 0.947 | 80% | 0.804 | S | S | * | * | | | trans | -157.6 | 96.4 | 154.5 | -81.6 | -62.4 | 0 | 0 | 0 | 109.3 | T117 | F115-T117 PolarHBondContact O-N 3.2Š|
| 116 | K | 44.3 | Very low | 43.6 | Very low | 203 Ų | 203 | 145.6 Ų | 145.6 | 88% | 0.883 | 82% | 0.815 | S | S | * | * | | | trans | -69.5 | 119.4 | 167.4 | -69.3 | 174.1 | 173.6 | 178.6 | 0 | 108.4 | | |
| 117 | T | 52.1 | Low | 44 | Very low | 145 Ų | 145 | 143.2 Ų | 143.2 | 89% | 0.89 | 80% | 0.804 | S | S | * | * | | | trans | -151.3 | 112.2 | 137.6 | 45.3 | 0 | 0 | 0 | 0 | 111.4 | F115 | F115-T117 PolarHBondContact O-N 3.2Š|
| 118 | S | 44 | Very low | 44.6 | Very low | 117 Ų | 117 | 139.6 Ų | 139.6 | 82% | 0.818 | 80% | 0.802 | S | S | * | * | | | trans | -28.2 | 129.3 | 169.6 | -153.9 | 0 | 0 | 0 | 0 | 118.8 | | |
| 119 | A | 41 | Very low | 45.3 | Very low | 87 Ų | 87 | 140 Ų | 140 | 72% | 0.719 | 80% | 0.799 | S | S | * | * | | | trans | 26.1 | 104 | 137.2 | 0 | 0 | 0 | 0 | 0 | 119.3 | A121 | A119-A121 PolarHBondContact O-N 3.23Š|
| 120 | M | 39.3 | Very low | 46 | Very low | 205 Ų | 205 | 148.1 Ų | 148.1 | 100% | 1.01 | 81% | 0.807 | S | S | * | * | | | trans | -82.8 | 91.7 | 149.2 | -84 | -162.9 | -156.5 | 0 | 0 | 109.1 | | |
| 121 | A | 40 | Very low | 46.8 | Very low | 77 Ų | 77 | 149.2 Ų | 149.2 | 64% | 0.636 | 81% | 0.806 | S | S | * | * | | | trans | -85.8 | 118 | 160.1 | 0 | 0 | 0 | 0 | 0 | 109 | A119 | A119-A121 PolarHBondContact O-N 3.23Š|
| 122 | T | 46.3 | Very low | 46.9 | Very low | 117 Ų | 117 | 146.6 Ų | 146.6 | 72% | 0.718 | 80% | 0.799 | S | S | * | * | S | Bend | trans | 45.2 | 119.2 | 138.5 | 61.9 | 0 | 0 | 0 | 0 | 120.1 | | |
| 123 | N | 42.1 | Very low | 47.3 | Very low | 140 Ų | 140 | 144.4 Ų | 144.4 | 75% | 0.749 | 80% | 0.795 | S | S | * | * | | | trans | 54.9 | 99.3 | 142.7 | -64.1 | -41.2 | 0 | 0 | 0 | 117.7 | | |
| 124 | M | 48 | Very low | 48.4 | Very low | 182 Ų | 182 | 147.8 Ų | 147.8 | 90% | 0.897 | 80% | 0.795 | S | S | * | * | | | trans | -148.8 | 144.4 | 146.2 | -88.7 | -59 | 113.9 | 0 | 0 | 111.2 | | |
| 125 | P | 46.2 | Very low | 48.9 | Very low | 111 Ų | 111 | 153.1 Ų | 153.1 | 72% | 0.721 | 80% | 0.803 | S | S | * | * | | | trans | -82.3 | 150.6 | -168.2 | 33.7 | -33.4 | 0 | 0 | 0 | 113 | S127 | P125-S127 PolarHBondContact O-N 2.89Š|
| 126 | R | 44.2 | Very low | 49.4 | Very low | 255 Ų | 255 | 149 Ų | 149 | 96% | 0.962 | 80% | 0.795 | S | S | * | * | | | trans | -0.4 | 97 | 160.9 | -82.2 | 173.3 | 154.8 | -179.2 | -6.4 | 116.1 | | |
| 127 | S | 55.2 | Low | 50 | Low | 83 Ų | 83 | 145.3 Ų | 145.3 | 58% | 0.58 | 79% | 0.789 | S | S | * | * | | | trans | -94.1 | 125.4 | 155.5 | 172.8 | 0 | 0 | 0 | 0 | 109.2 | P125 F129 | P125-S127 PolarHBondContact O-N 2.89Å; S127-F129 WeakPolarHBondContact OG-CZ 3.49Å |
| 128 | S | 48.2 | Very low | 50.6 | Low | 112 Ų | 112 | 144 Ų | 144 | 78% | 0.783 | 78% | 0.783 | S | S | * | * | | | trans | -86.6 | 112 | 177.6 | 35.4 | 0 | 0 | 0 | 0 | 109.4 | | |
| 129 | F | 58.2 | Low | 51.2 | Low | 175 Ų | 175 | 150 Ų | 150 | 77% | 0.768 | 79% | 0.788 | S | S | * | * | | | trans | -95.5 | 109.3 | 170.9 | -56.6 | -78.5 | 0 | 0 | 0 | 108.5 | S127 L131 | S127-F129 WeakPolarHBondContact OG-CZ 3.49Å; F129-L131 PolarHBondContact O-N 3.09Å |
| 130 | R | 55.3 | Low | 52 | Low | 244 Ų | 244 | 157 Ų | 157 | 92% | 0.921 | 80% | 0.796 | S | S | * | * | | | trans | -73.3 | 112.2 | 165.9 | -66.8 | -169.5 | -177.8 | -136 | 3.1 | 107.4 | G132 | R130-G132 PolarHBondContact O-N 3.47Š|
| 131 | L | 57.5 | Low | 53 | Low | 166 Ų | 166 | 152.9 Ų | 152.9 | 87% | 0.869 | 79% | 0.785 | S | S | * | * | | | trans | -64.8 | 107.3 | 166.6 | -102.6 | 88.5 | 0 | 0 | 0 | 108.2 | F129 | F129-L131 PolarHBondContact O-N 3.09Š|
| 132 | G | 49.6 | Very low | 53.6 | Low | 50 Ų | 50 | 157.3 Ų | 157.3 | 52% | 0.515 | 80% | 0.797 | S | S | . | * | | | trans | -61.9 | 132.2 | 168.3 | 0 | 0 | 0 | 0 | 0 | 110.2 | R130 F134 | R130-G132 PolarHBondContact O-N 3.47Å; G132-F134 PolarHBondContact O-N 2.87Å |
| 133 | S | 56.1 | Low | 53.7 | Low | 110 Ų | 110 | 159.5 Ų | 159.5 | 77% | 0.769 | 80% | 0.803 | S | S | * | * | | | trans | -61 | 118.3 | 176 | -177.6 | 0 | 0 | 0 | 0 | 110.7 | | |
| 134 | F | 60.3 | Low | 54.1 | Low | 189 Ų | 189 | 157.5 Ų | 157.5 | 83% | 0.829 | 81% | 0.806 | S | S | * | * | | | trans | -92.7 | 110.2 | 162.2 | -56.4 | -77.5 | 0 | 0 | 0 | 107.9 | G132 V136 | G132-F134 PolarHBondContact O-N 2.87Å; F134-V136 PolarHBondContact O-N 3.1Å |
| 135 | R | 54.2 | Low | 54.5 | Low | 232 Ų | 232 | 155.4 Ų | 155.4 | 88% | 0.875 | 80% | 0.797 | S | S | * | * | | | trans | -77.8 | 104.7 | 165.2 | -76.6 | -174.6 | 175.2 | -154.3 | -0.6 | 108.1 | T137 | R135-T137 PolarHBondContact O-N 3.01Š|
| 136 | V | 54.6 | Low | 54.7 | Low | 130 Ų | 130 | 156.3 Ų | 156.3 | 79% | 0.788 | 80% | 0.803 | S | S | * | * | | | trans | -83.9 | 107.4 | 165.6 | -178.7 | 0 | 0 | 0 | 0 | 107.3 | F134 | F134-V136 PolarHBondContact O-N 3.1Š|
| 137 | T | 56.6 | Low | 54.8 | Low | 124 Ų | 124 | 149.1 Ų | 149.1 | 76% | 0.761 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -81.5 | 121.8 | 170.1 | -1.2 | 0 | 0 | 0 | 0 | 108.2 | R135 R139 | R135-T137 PolarHBondContact O-N 3.01Å; T137-R139 PolarHBondContact O-N 3.28Å |
| 138 | P | 65.6 | Low | 54.6 | Low | 117 Ų | 117 | 150.7 Ų | 150.7 | 76% | 0.76 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -69.5 | 121.1 | 172.6 | 26.7 | -30 | 0 | 0 | 0 | 108.8 | R140 | P138-R140 PolarHBondContact O-N 2.98Š|
| 139 | R | 55.7 | Low | 54.5 | Low | 245 Ų | 245 | 150.1 Ų | 150.1 | 93% | 0.925 | 80% | 0.804 | S | S | * | * | P | Polyproline II helix | trans | -68.3 | 125 | 166.8 | -75.7 | -160.5 | 171.2 | 140.5 | -0.3 | 108.7 | T137 | T137-R139 PolarHBondContact O-N 3.28Š|
| 140 | R | 58.5 | Low | 54.3 | Low | 234 Ų | 234 | 147.9 Ų | 147.9 | 88% | 0.883 | 81% | 0.807 | S | S | * | * | P | Polyproline II helix | trans | -56.6 | 132.1 | 175.9 | -151.2 | 176.4 | -165.4 | 165.7 | 2.2 | 109.7 | P138 L142 | P138-R140 PolarHBondContact O-N 2.98Å; R140-L142 PolarHBondContact O-N 3.09Å |
| 141 | P | 59.6 | Low | 53.9 | Low | 118 Ų | 118 | 140.9 Ų | 140.9 | 77% | 0.766 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -67 | 131 | 171.4 | 25.5 | -29.8 | 0 | 0 | 0 | 109.6 | | |
| 142 | L | 53.7 | Low | 53.3 | Low | 170 Ų | 170 | 142.1 Ų | 142.1 | 89% | 0.89 | 80% | 0.8 | S | S | * | * | P | Polyproline II helix | trans | -68.8 | 134.2 | 168.1 | -79.3 | 162.4 | 0 | 0 | 0 | 108.8 | R140 A144 | R140-L142 PolarHBondContact O-N 3.09Å; L142-A144 PolarHBondContact O-N 3.32Å |
| 143 | L | 48.7 | Very low | 53.4 | Low | 163 Ų | 163 | 146.3 Ų | 146.3 | 85% | 0.853 | 82% | 0.816 | S | S | * | * | | | trans | -61.9 | 112.2 | 169 | -115.9 | 90.6 | 0 | 0 | 0 | 108.6 | | |
| 144 | A | 50.6 | Low | 52.9 | Low | 97 Ų | 97 | 146.6 Ų | 146.6 | 80% | 0.802 | 81% | 0.813 | S | S | * | * | | | trans | -87.6 | 109.2 | 163 | 0 | 0 | 0 | 0 | 0 | 107.9 | L142 | L142-A144 PolarHBondContact O-N 3.32Š|
| 145 | I | 56.3 | Low | 52.6 | Low | 139 Ų | 139 | 145.8 Ų | 145.8 | 71% | 0.713 | 82% | 0.817 | S | S | * | * | | | trans | -67.6 | 129.3 | 172.8 | -62.4 | 158.7 | 0 | 0 | 0 | 108 | S147 | I145-S147 PolarHBondContact O-N 3.3Š|
| 146 | P | 50.9 | Low | 52.2 | Low | 130 Ų | 130 | 141.4 Ų | 141.4 | 84% | 0.844 | 81% | 0.806 | S | S | * | * | | | trans | -77.5 | 115.5 | 167.9 | 30 | -27.9 | 0 | 0 | 0 | 108.2 | | |
| 147 | S | 46.2 | Very low | 52 | Low | 104 Ų | 104 | 140.7 Ų | 140.7 | 73% | 0.727 | 81% | 0.807 | S | S | * | * | | | trans | -115.5 | 134 | 178.4 | -173.4 | 0 | 0 | 0 | 0 | 110.5 | I145 | I145-S147 PolarHBondContact O-N 3.3Š|
| 148 | S | 49.7 | Very low | 51.6 | Low | 115 Ų | 115 | 142.8 Ų | 142.8 | 80% | 0.804 | 81% | 0.805 | S | S | * | * | | | trans | 84.5 | 103.2 | 167.8 | 78.4 | 0 | 0 | 0 | 0 | 118.3 | | |
| 149 | A | 46.1 | Very low | 51.1 | Low | 100 Ų | 100 | 143.8 Ų | 143.8 | 83% | 0.826 | 81% | 0.809 | S | S | * | * | | | trans | -103 | 140.9 | 144.7 | 0 | 0 | 0 | 0 | 0 | 107.7 | | |
| 150 | P | 53.9 | Low | 50.5 | Low | 128 Ų | 128 | 137.2 Ų | 137.2 | 83% | 0.831 | 80% | 0.8 | S | S | * | * | | | trans | -108.8 | 149.9 | 158.9 | 31.3 | -19.7 | 0 | 0 | 0 | 111.8 | | |
| 151 | A | 48 | Very low | 50.3 | Low | 97 Ų | 97 | 132.4 Ų | 132.4 | 80% | 0.802 | 80% | 0.796 | S | S | * | * | | | trans | -87.9 | 146.4 | -166.1 | 0 | 0 | 0 | 0 | 0 | 114.4 | | |
| 152 | K | 44.9 | Very low | 49.8 | Very low | 192 Ų | 192 | 131.7 Ų | 131.7 | 84% | 0.835 | 80% | 0.8 | S | S | * | * | | | trans | 46.4 | 122 | 131.9 | -120.8 | 175.3 | -174.3 | 178.8 | 0 | 121.1 | | |
| 153 | T | 51.8 | Low | 49.9 | Very low | 138 Ų | 138 | 134.6 Ų | 134.6 | 85% | 0.847 | 81% | 0.814 | S | S | * | * | | | trans | -150.9 | 97.5 | 141.4 | 49.1 | 0 | 0 | 0 | 0 | 108.1 | | |
| 154 | T | 45.8 | Very low | 49.9 | Very low | 116 Ų | 116 | 133.2 Ų | 133.2 | 71% | 0.712 | 81% | 0.812 | S | S | * | * | | | | 40.7 | 106.2 | 102.4 | -48.1 | 0 | 0 | 0 | 0 | 115 | | |
| 155 | L | 53.3 | Low | 49.9 | Very low | 173 Ų | 173 | 135.1 Ų | 135.1 | 91% | 0.906 | 81% | 0.813 | S | S | * | * | | | trans | -149.7 | 119.3 | 144.8 | -133.6 | 149.1 | 0 | 0 | 0 | 109.8 | | |
| 156 | E | 44.8 | Very low | 49.5 | Very low | 139 Ų | 139 | 134.9 Ų | 134.9 | 65% | 0.65 | 82% | 0.819 | S | S | * | * | | | trans | -68.7 | 145.5 | -179.4 | -62.8 | -111.8 | 132.1 | 0 | 0 | 111.7 | | |
| 157 | S | 50.5 | Low | 49.5 | Very low | 115 Ų | 115 | 135.2 Ų | 135.2 | 80% | 0.804 | 82% | 0.817 | S | S | * | * | | | trans | -152.2 | 97.4 | 152.4 | 170 | 0 | 0 | 0 | 0 | 108.9 | | |
| 158 | K | 49 | Very low | 49.7 | Very low | 168 Ų | 168 | 137.1 Ų | 137.1 | 73% | 0.73 | 82% | 0.823 | S | S | * | * | | | trans | -70.3 | 124.1 | 169.1 | -69.8 | 169 | 179.2 | 173.4 | 0 | 109.5 | | |
| 159 | V | 56 | Low | 49.7 | Very low | 138 Ų | 138 | 138.6 Ų | 138.6 | 84% | 0.836 | 82% | 0.824 | S | S | * | * | | | trans | -137.3 | 100.7 | 144.1 | -177.2 | 0 | 0 | 0 | 0 | 107.4 | | |
| 160 | C | 43.1 | Very low | 49.9 | Very low | 108 Ų | 108 | 141.4 Ų | 141.4 | 73% | 0.73 | 82% | 0.824 | S | S | * | * | | | trans | -74.2 | 140.4 | 160.8 | -62.5 | 0 | 0 | 0 | 0 | 108.2 | | |
| 161 | T | 53.2 | Low | 49.6 | Very low | 132 Ų | 132 | 142.4 Ų | 142.4 | 81% | 0.81 | 82% | 0.823 | S | S | * | * | | | | -175.6 | 109.5 | 122 | -68.8 | 0 | 0 | 0 | 0 | 106.9 | | |
| 162 | A | 48.3 | Very low | 49.7 | Very low | 103 Ų | 103 | 146.2 Ų | 146.2 | 85% | 0.851 | 83% | 0.825 | S | S | * | * | | | trans | -103.4 | 122.7 | 157.5 | 0 | 0 | 0 | 0 | 0 | 106.4 | | |
| 163 | I | 56.2 | Low | 50.2 | Low | 232 Ų | 232 | 142 Ų | 142 | 100% | 1.19 | 82% | 0.824 | S | S | * | * | | | trans | -138.4 | 0 | 146.5 | -54.9 | -179.2 | 0 | 0 | 0 | 105 | | |