| 1 | M | 74.5 | Confident | 69.8 | Low | 238 Ų | 238 | 135 Ų | 135 | 100% | 1.172 | 73% | 0.729 | S | S | * | * | | | | 0 | 111.6 | 0 | -167.6 | 161.4 | 49.5 | 0 | 0 | 106.9 | D3 | M1-D3 PolarHBondContact O-N 2.95Š|
| 2 | I | 77.6 | Confident | 70.5 | Confident | 144 Ų | 144 | 133.3 Ų | 133.3 | 74% | 0.738 | 73% | 0.73 | S | S | * | * | | | trans | -77 | 119.6 | -177.6 | -66.1 | 166.7 | 0 | 0 | 0 | 107.3 | Q4 | I2-Q4 PolarHBondContact O-N 2.81Å; I2-Q4 VanDerWaalsContact O-N 3.12Å |
| 3 | D | 77.9 | Confident | 71 | Confident | 98 Ų | 98 | 132.5 Ų | 132.5 | 52% | 0.524 | 73% | 0.731 | S | S | . | * | | | trans | -63 | 110.1 | 176.4 | 177.5 | 15 | 0 | 0 | 0 | 110.2 | M1 S5 N6 | M1-D3 PolarHBondContact O-N 2.95Å; D3-S5 WeakPolarHBondContact OD1-CB 3.48Å; D3-S5 PolarHBondContact OD1-N 3.12Å; D3-S5 PolarHBondContact OD1-OG 2.77Å; D3-S5 PolarHBondContact OD2-OG 3.31Å; D3-S5 VanDerWaalsContact OD2-OG 3.12Å; D3-N6 PolarHBondContact OD2-ND2 3.37Å |
| 4 | Q | 74.2 | Confident | 71.3 | Confident | 149 Ų | 149 | 131.4 Ų | 131.4 | 70% | 0.696 | 73% | 0.729 | S | S | * | * | | | trans | -88.6 | -6.7 | 176.8 | -63.7 | -151.9 | -26.6 | 0 | 0 | 113.2 | I2 N6 R7 A8 | I2-Q4 PolarHBondContact O-N 2.81Å; I2-Q4 VanDerWaalsContact O-N 3.12Å; Q4-N6 PolarHBondContact O-N 3.46Å; Q4-R7 PolarHBondContact O-N 3.43Å; Q4-A8 PolarHBondContact O-N 3.02Å |
| 5 | S | 71.2 | Confident | 72 | Confident | 84 Ų | 84 | 129.7 Ų | 129.7 | 59% | 0.587 | 72% | 0.718 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62 | -29.5 | -176.4 | 69.3 | 0 | 0 | 0 | 0 | 112.4 | D3 R7 | D3-S5 WeakPolarHBondContact OD1-CB 3.48Å; D3-S5 PolarHBondContact OD1-N 3.12Å; D3-S5 PolarHBondContact OD1-OG 2.77Å; D3-S5 PolarHBondContact OD2-OG 3.31Å; D3-S5 VanDerWaalsContact OD2-OG 3.12Å; S5-R7 VanDerWaalsContact C-N 3.32Å; S5-R7 PolarHBondContact O-N 3Å |
| 6 | N | 64.1 | Low | 72.2 | Confident | 101 Ų | 101 | 128.6 Ų | 128.6 | 54% | 0.54 | 72% | 0.716 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -82.2 | -5.7 | 178.4 | -68.4 | -57.7 | 0 | 0 | 0 | 114.3 | D3 Q4 | D3-N6 PolarHBondContact OD2-ND2 3.37Å; Q4-N6 PolarHBondContact O-N 3.46Å |
| 7 | R | 61.9 | Low | 72.6 | Confident | 209 Ų | 209 | 130.9 Ų | 130.9 | 79% | 0.789 | 72% | 0.718 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -107.9 | -27.5 | -178.3 | -109 | 174 | 179.2 | 169.9 | -0.5 | 113.6 | Q4 S5 G9 | Q4-R7 PolarHBondContact O-N 3.43Å; S5-R7 VanDerWaalsContact C-N 3.32Å; S5-R7 PolarHBondContact O-N 3Å; R7-G9 PolarHBondContact O-N 3.12Å |
| 8 | A | 63.8 | Low | 72.6 | Confident | 88 Ų | 88 | 134.6 Ų | 134.6 | 73% | 0.727 | 73% | 0.725 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.3 | 103.2 | 177.3 | 0 | 0 | 0 | 0 | 0 | 110.2 | Q4 | Q4-A8 PolarHBondContact O-N 3.02Š|
| 9 | G | 64.2 | Low | 72.5 | Confident | 81 Ų | 81 | 133.4 Ų | 133.4 | 84% | 0.835 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 106.1 | -2 | 168.5 | 0 | 0 | 0 | 0 | 0 | 116.8 | R7 S11 | R7-G9 PolarHBondContact O-N 3.12Å; G9-S11 PolarHBondContact O-N 2.93Å |
| 10 | R | 68.6 | Low | 72.6 | Confident | 200 Ų | 200 | 138.2 Ų | 138.2 | 76% | 0.755 | 74% | 0.735 | S | S | * | * | P | Polyproline II helix | trans | -78 | 117.1 | 166.1 | -76.9 | -177.1 | 169.5 | -167.9 | -2.3 | 109 | | |
| 11 | S | 70.3 | Confident | 72.3 | Confident | 93 Ų | 93 | 141.9 Ų | 141.9 | 65% | 0.65 | 74% | 0.739 | S | S | * | * | P | Polyproline II helix | trans | -58.3 | 147.3 | 170.5 | 58.4 | 0 | 0 | 0 | 0 | 109.8 | G9 V13 | G9-S11 PolarHBondContact O-N 2.93Å; S11-V13 PolarHBondContact O-N 2.89Å |
| 12 | P | 77.6 | Confident | 72 | Confident | 114 Ų | 114 | 141.7 Ų | 141.7 | 74% | 0.74 | 73% | 0.725 | S | S | * | * | P | Polyproline II helix | trans | -56.4 | 118.2 | 174.4 | -20.7 | 30.8 | 0 | 0 | 0 | 109.5 | V14 | P12-V14 PolarHBondContact O-N 2.6Å; P12-V14 VanDerWaalsContact O-N 3.11Å |
| 13 | V | 77.6 | Confident | 71.1 | Confident | 124 Ų | 124 | 144 Ų | 144 | 75% | 0.752 | 73% | 0.73 | S | S | * | * | | | trans | -74.5 | 104.1 | 174 | -179.9 | 0 | 0 | 0 | 0 | 107.5 | S11 N15 | S11-V13 PolarHBondContact O-N 2.89Å; V13-N15 WeakPolarHBondContact CG1-OD1 3.18Å |
| 14 | V | 75.3 | Confident | 70 | Confident | 116 Ų | 116 | 144.7 Ų | 144.7 | 70% | 0.703 | 74% | 0.742 | S | S | * | * | | | trans | -91.7 | 101.1 | 173.7 | -177.2 | 0 | 0 | 0 | 0 | 108.5 | P12 V16 | P12-V14 PolarHBondContact O-N 2.6Å; P12-V14 VanDerWaalsContact O-N 3.11Å; V14-V16 HydrophobicContact CG1-CG2 3.96Å; V14-V16 PolarHBondContact O-N 3.09Å |
| 15 | N | 81.2 | Confident | 69.3 | Low | 106 Ų | 106 | 142.9 Ų | 142.9 | 57% | 0.567 | 75% | 0.746 | S | S | * | * | | | trans | -81.5 | 107.5 | 171.7 | -76 | 12.6 | 0 | 0 | 0 | 109.9 | V13 F17 | V13-N15 WeakPolarHBondContact CG1-OD1 3.18Å; N15-F17 HydrophobicContact CB-CD2 3.89Å; N15-F17 HydrophobicContact CB-CE2 3.45Å; N15-F17 VanDerWaalsContact CB-CE2 3.45Å; N15-F17 HydrophobicContact CB-CZ 4.09Å; N15-F17 WeakPolarHBondContact ND2-CZ 3.22Å; N15-F17 PolarHBondContact O-N 3.46Å |
| 16 | V | 76.1 | Confident | 68.1 | Low | 113 Ų | 113 | 142 Ų | 142 | 69% | 0.685 | 75% | 0.75 | S | S | * | * | | | trans | -92.8 | 85 | 171.5 | -172.1 | 0 | 0 | 0 | 0 | 109 | V14 K18 | V14-V16 HydrophobicContact CG1-CG2 3.96Å; V14-V16 PolarHBondContact O-N 3.09Å; V16-K18 PolarHBondContact O-N 2.99Å |
| 17 | F | 78 | Confident | 67.3 | Low | 168 Ų | 168 | 146.5 Ų | 146.5 | 74% | 0.737 | 77% | 0.768 | S | S | * | * | | | trans | -74.7 | 104.2 | 170.1 | -65 | -78.1 | 0 | 0 | 0 | 109.5 | N15 S19 | N15-F17 HydrophobicContact CB-CD2 3.89Å; N15-F17 HydrophobicContact CB-CE2 3.45Å; N15-F17 VanDerWaalsContact CB-CE2 3.45Å; N15-F17 HydrophobicContact CB-CZ 4.09Å; N15-F17 WeakPolarHBondContact ND2-CZ 3.22Å; N15-F17 PolarHBondContact O-N 3.46Å; F17-S19 PolarHBondContact O-N 3.29Å |
| 18 | K | 73.2 | Confident | 66.3 | Low | 196 Ų | 196 | 141.8 Ų | 141.8 | 85% | 0.852 | 77% | 0.766 | S | S | * | * | | | trans | -75.2 | 93.8 | 165.8 | -71.1 | -170.9 | 178.7 | 178.9 | 0 | 108.5 | V16 R20 | V16-K18 PolarHBondContact O-N 2.99Å; K18-R20 PolarHBondContact O-N 3.19Å |
| 19 | S | 70.5 | Confident | 65.6 | Low | 112 Ų | 112 | 143.4 Ų | 143.4 | 78% | 0.783 | 77% | 0.769 | S | S | * | * | | | trans | -65.6 | 99.6 | 164 | -177.5 | 0 | 0 | 0 | 0 | 108.4 | F17 R21 | F17-S19 PolarHBondContact O-N 3.29Å; S19-R21 PolarHBondContact O-N 3.05Å |
| 20 | R | 74.4 | Confident | 64.7 | Low | 229 Ų | 229 | 142.6 Ų | 142.6 | 86% | 0.864 | 76% | 0.762 | S | S | * | * | | | trans | -72.6 | 88.1 | 168.8 | 177.4 | 145.5 | -80 | -121.2 | -2.6 | 107.3 | K18 R22 | K18-R20 PolarHBondContact O-N 3.19Å; R20-R22 PolarHBondContact O-N 3.36Å |
| 21 | R | 66.8 | Low | 64.3 | Low | 216 Ų | 216 | 139.2 Ų | 139.2 | 82% | 0.815 | 77% | 0.766 | S | S | * | * | | | trans | -53 | 108.6 | 168 | -136.5 | -179 | -175.2 | -162.6 | 0.5 | 106.8 | S19 K23 | S19-R21 PolarHBondContact O-N 3.05Å; R21-K23 VanDerWaalsContact C-N 3.3Å; R21-K23 PolarHBondContact O-N 3.17Å |
| 22 | R | 68.3 | Low | 63.4 | Low | 234 Ų | 234 | 140 Ų | 140 | 88% | 0.883 | 77% | 0.771 | S | S | * | * | | | trans | -60.3 | 99.2 | 168.7 | -68.5 | 176.4 | 71.6 | 140.6 | -0.1 | 105.7 | R20 S24 | R20-R22 PolarHBondContact O-N 3.36Å; R22-S24 PolarHBondContact O-N 2.96Å |
| 23 | K | 58.2 | Low | 61.7 | Low | 193 Ų | 193 | 141.3 Ų | 141.3 | 84% | 0.839 | 78% | 0.779 | S | S | * | * | | | trans | -76.2 | 81.7 | 167.6 | -67.3 | -172.8 | -179 | -176.9 | 0 | 106.2 | R21 S25 | R21-K23 VanDerWaalsContact C-N 3.3Å; R21-K23 PolarHBondContact O-N 3.17Å; K23-S25 VanDerWaalsContact C-N 3.25Å; K23-S25 PolarHBondContact O-N 2.87Å; K23-S25 VanDerWaalsContact O-N 3.09Å |
| 24 | S | 54 | Low | 60 | Low | 112 Ų | 112 | 138.4 Ų | 138.4 | 78% | 0.783 | 78% | 0.775 | S | S | * | * | | | trans | -72.7 | 91.2 | 160.3 | 54.6 | 0 | 0 | 0 | 0 | 106.7 | R22 G26 | R22-S24 PolarHBondContact O-N 2.96Å; S24-G26 PolarHBondContact O-N 2.93Å |
| 25 | S | 59.6 | Low | 58.5 | Low | 112 Ų | 112 | 139 Ų | 139 | 78% | 0.783 | 78% | 0.784 | S | S | * | * | | | trans | -73.7 | 110.6 | 168.8 | 48.7 | 0 | 0 | 0 | 0 | 109 | K23 | K23-S25 VanDerWaalsContact C-N 3.25Å; K23-S25 PolarHBondContact O-N 2.87Å; K23-S25 VanDerWaalsContact O-N 3.09Å |
| 26 | G | 46.9 | Very low | 56.8 | Low | 65 Ų | 65 | 137 Ų | 137 | 67% | 0.67 | 79% | 0.788 | S | S | * | * | S | Bend | trans | 68.9 | 69.4 | 144.7 | 0 | 0 | 0 | 0 | 0 | 118.5 | S24 | S24-G26 PolarHBondContact O-N 2.93Š|
| 27 | H | 47.9 | Very low | 55.3 | Low | 196 Ų | 196 | 139.9 Ų | 139.9 | 91% | 0.907 | 80% | 0.8 | S | S | * | * | | | trans | -142.2 | 98.9 | 146.3 | -97.7 | 69.6 | 0 | 0 | 0 | 108.9 | | |
| 28 | S | 40 | Very low | 53.8 | Low | 109 Ų | 109 | 139.6 Ų | 139.6 | 76% | 0.762 | 80% | 0.798 | S | S | * | * | | | trans | -94.2 | 136.2 | 151.9 | 61 | 0 | 0 | 0 | 0 | 106.8 | | |
| 29 | P | 49.7 | Very low | 52.5 | Low | 122 Ų | 122 | 138.6 Ų | 138.6 | 79% | 0.792 | 80% | 0.801 | S | S | * | * | | | | -142.7 | 82.5 | 84.5 | 32.7 | -13.7 | 0 | 0 | 0 | 109.8 | | |
| 30 | G | 44.5 | Very low | 51.1 | Low | 65 Ų | 65 | 140.5 Ų | 140.5 | 67% | 0.67 | 80% | 0.797 | S | S | * | * | | | trans | -80.9 | 124.1 | 172 | 0 | 0 | 0 | 0 | 0 | 109.2 | S32 | G30-S32 PolarHBondContact O-N 3.2Š|
| 31 | P | 60 | Low | 49.5 | Very low | 129 Ų | 129 | 138 Ų | 138 | 84% | 0.838 | 80% | 0.8 | S | S | * | * | | | trans | -55.7 | 139.2 | 177.5 | 22 | -31.3 | 0 | 0 | 0 | 110.8 | | |
| 32 | S | 50.7 | Low | 48.2 | Very low | 108 Ų | 108 | 130.9 Ų | 130.9 | 76% | 0.755 | 79% | 0.793 | S | S | * | * | | | trans | -45.7 | 155.4 | 178 | -61.4 | 0 | 0 | 0 | 0 | 113.4 | G30 G34 | G30-S32 PolarHBondContact O-N 3.2Å; S32-G34 PolarHBondContact O-N 3.06Å |
| 33 | P | 43.8 | Very low | 46.9 | Very low | 142 Ų | 142 | 128.9 Ų | 128.9 | 92% | 0.922 | 79% | 0.794 | S | S | * | * | | | trans | -65.8 | 95.9 | -167.6 | 28.3 | -34.3 | 0 | 0 | 0 | 110.8 | | |
| 34 | G | 41.6 | Very low | 46.4 | Very low | 64 Ų | 64 | 128.1 Ų | 128.1 | 66% | 0.66 | 80% | 0.798 | S | S | * | * | | | trans | -107 | 110.1 | 175.4 | 0 | 0 | 0 | 0 | 0 | 109.4 | S32 G36 | S32-G34 PolarHBondContact O-N 3.06Å; G34-G36 PolarHBondContact O-N 3.41Å |
| 35 | S | 42.8 | Very low | 45.8 | Very low | 129 Ų | 129 | 126 Ų | 126 | 90% | 0.902 | 79% | 0.794 | S | S | * | * | | | trans | -34.9 | 122 | 166 | 54.1 | 0 | 0 | 0 | 0 | 112.7 | | |
| 36 | G | 45.8 | Very low | 45 | Very low | 62 Ų | 62 | 124.7 Ų | 124.7 | 64% | 0.639 | 79% | 0.79 | S | S | * | * | | | trans | 177.7 | 38.9 | 179.1 | 0 | 0 | 0 | 0 | 0 | 117 | G34 K38 | G34-G36 PolarHBondContact O-N 3.41Å; G36-K38 PolarHBondContact O-N 3.11Å |
| 37 | N | 43.8 | Very low | 44.8 | Very low | 175 Ų | 175 | 132.5 Ų | 132.5 | 94% | 0.936 | 80% | 0.801 | S | S | * | * | | | trans | -68.1 | 69.5 | 159.7 | -67.3 | -10.7 | 0 | 0 | 0 | 109.1 | | |
| 38 | K | 48.1 | Very low | 44.8 | Very low | 161 Ų | 161 | 128.1 Ų | 128.1 | 70% | 0.7 | 79% | 0.789 | S | S | * | * | | | trans | -147.1 | 81 | 171.3 | -73.1 | -172.1 | -173.8 | -84.9 | 0 | 107.3 | G36 H40 | G36-K38 PolarHBondContact O-N 3.11Å; K38-H40 VanDerWaalsContact C-N 3.3Å; K38-H40 PolarHBondContact O-N 3.36Å |
| 39 | L | 44.2 | Very low | 45.1 | Very low | 176 Ų | 176 | 132.4 Ų | 132.4 | 92% | 0.921 | 79% | 0.794 | S | S | * | * | | | trans | -52.5 | 100.4 | 152.6 | -68.1 | 164.2 | 0 | 0 | 0 | 106.9 | | |
| 40 | H | 42.2 | Very low | 44.8 | Very low | 151 Ų | 151 | 134.8 Ų | 134.8 | 70% | 0.699 | 80% | 0.795 | S | S | * | * | | | trans | -123 | 104.3 | 163.8 | -78.4 | 109.3 | 0 | 0 | 0 | 108.1 | K38 | K38-H40 VanDerWaalsContact C-N 3.3Å; K38-H40 PolarHBondContact O-N 3.36Å |
| 41 | I | 41 | Very low | 44.7 | Very low | 178 Ų | 178 | 140.2 Ų | 140.2 | 91% | 0.913 | 80% | 0.803 | S | S | * | * | | | trans | -56.2 | 126.4 | 162.8 | -65.6 | 152.1 | 0 | 0 | 0 | 107.5 | | |
| 42 | G | 39.9 | Very low | 43.9 | Very low | 66 Ų | 66 | 143.4 Ų | 143.4 | 68% | 0.68 | 80% | 0.803 | S | S | * | * | | | trans | 132.6 | 135.5 | 167 | 0 | 0 | 0 | 0 | 0 | 113.1 | | |
| 43 | E | 40.8 | Very low | 43.8 | Very low | 192 Ų | 192 | 146.4 Ų | 146.4 | 90% | 0.897 | 81% | 0.81 | S | S | * | * | | | trans | 91.4 | 72 | 152.9 | -151.3 | 157.2 | -165.7 | 0 | 0 | 118.2 | | |
| 44 | L | 46.8 | Very low | 43.9 | Very low | 177 Ų | 177 | 144.6 Ų | 144.6 | 93% | 0.927 | 80% | 0.798 | S | S | * | * | | | trans | -167.9 | 89.9 | 140.7 | -99 | 136.1 | 0 | 0 | 0 | 104.5 | | |
| 45 | G | 40.8 | Very low | 43.9 | Very low | 68 Ų | 68 | 153.1 Ų | 153.1 | 70% | 0.701 | 81% | 0.811 | S | S | * | * | | | | 80.6 | 102 | 57.1 | 0 | 0 | 0 | 0 | 0 | 108.9 | | |
| 46 | A | 44.4 | Very low | 44.3 | Very low | 84 Ų | 84 | 152.1 Ų | 152.1 | 69% | 0.694 | 80% | 0.801 | S | S | * | * | | | trans | 84.9 | 90.9 | 147.5 | 0 | 0 | 0 | 0 | 0 | 121.3 | | |
| 47 | Y | 41.6 | Very low | 44.4 | Very low | 229 Ų | 229 | 155.2 Ų | 155.2 | 90% | 0.898 | 81% | 0.81 | S | S | * | * | | | trans | 84 | 146 | 131.9 | -61 | -72.4 | 0 | 0 | 0 | 122.7 | | |
| 48 | P | 47.6 | Very low | 44.2 | Very low | 103 Ų | 103 | 154.6 Ų | 154.6 | 67% | 0.669 | 81% | 0.807 | S | S | * | * | | | trans | -108.9 | 167.5 | -151.2 | 41.3 | -30.8 | 0 | 0 | 0 | 113.9 | | |
| 49 | K | 48.2 | Very low | 44 | Very low | 199 Ų | 199 | 151.6 Ų | 151.6 | 87% | 0.865 | 81% | 0.812 | S | S | * | * | | | trans | -176.1 | 92.8 | 160.5 | -95.5 | 154.6 | -162 | -171.3 | 0 | 107.6 | | |
| 50 | E | 42.6 | Very low | 43.7 | Very low | 173 Ų | 173 | 154.4 Ų | 154.4 | 81% | 0.808 | 81% | 0.812 | S | S | * | * | | | | 71.6 | 115.1 | 92.2 | -71.5 | -175.1 | -151.8 | 0 | 0 | 115.3 | | |
| 51 | E | 42 | Very low | 43.6 | Very low | 178 Ų | 178 | 151.9 Ų | 151.9 | 83% | 0.832 | 81% | 0.811 | S | S | * | * | | | trans | 87.4 | 132.8 | 145.7 | -68.5 | -166.3 | 151.6 | 0 | 0 | 123.6 | | |
| 52 | K | 43.5 | Very low | 44 | Very low | 196 Ų | 196 | 148.9 Ų | 148.9 | 85% | 0.852 | 80% | 0.803 | S | S | * | * | | | trans | 85.5 | 83.1 | 165.5 | -69.1 | -176 | -179.9 | -176 | 0 | 118.9 | | |
| 53 | L | 47.3 | Very low | 44 | Very low | 172 Ų | 172 | 153.2 Ų | 153.2 | 90% | 0.901 | 81% | 0.811 | S | S | * | * | | | trans | -89.4 | 142.2 | 139.5 | -74.5 | 163.6 | 0 | 0 | 0 | 109.1 | | |
| 54 | P | 46.5 | Very low | 44.1 | Very low | 103 Ų | 103 | 148.6 Ų | 148.6 | 67% | 0.669 | 80% | 0.8 | S | S | * | * | | | | -144.7 | 117.1 | 127.9 | 23.6 | -1.6 | 0 | 0 | 0 | 114.5 | | |
| 55 | W | 41.4 | Very low | 44.2 | Very low | 243 Ų | 243 | 147.7 Ų | 147.7 | 92% | 0.92 | 80% | 0.796 | S | S | * | * | | | trans | 65.6 | 136.5 | 141.5 | -55.8 | 98.2 | 0 | 0 | 0 | 122.8 | | |
| 56 | P | 52.4 | Low | 44.2 | Very low | 109 Ų | 109 | 152.2 Ų | 152.2 | 71% | 0.708 | 80% | 0.802 | S | S | * | * | | | trans | -102.5 | 166.8 | 175.2 | 40.3 | -31.9 | 0 | 0 | 0 | 113 | | |
| 57 | P | 46.5 | Very low | 44.2 | Very low | 127 Ų | 127 | 152.2 Ų | 152.2 | 83% | 0.825 | 80% | 0.802 | S | S | * | * | | | | -152.6 | 151.7 | 125.1 | 32.3 | -12.2 | 0 | 0 | 0 | 116.7 | | |
| 58 | N | 41 | Very low | 44.3 | Very low | 162 Ų | 162 | 147.3 Ų | 147.3 | 87% | 0.866 | 80% | 0.799 | S | S | * | * | | | trans | -41.2 | 145.3 | 161.4 | -63.1 | -31.3 | 0 | 0 | 0 | 114 | | |
| 59 | A | 43.6 | Very low | 44.2 | Very low | 97 Ų | 97 | 151.5 Ų | 151.5 | 80% | 0.802 | 80% | 0.802 | S | S | * | * | | | trans | 171.5 | 117.1 | 131.1 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 60 | Y | 37.2 | Very low | 44.1 | Very low | 236 Ų | 236 | 150.1 Ų | 150.1 | 93% | 0.925 | 80% | 0.801 | S | S | * | * | | | | 57.9 | 136.8 | 129.5 | -137.6 | -101.4 | 0 | 0 | 0 | 122.9 | | |
| 61 | S | 41.6 | Very low | 44.5 | Very low | 97 Ų | 97 | 145.3 Ų | 145.3 | 68% | 0.678 | 79% | 0.791 | S | S | * | * | | | trans | -72.7 | 169.6 | -168.9 | -155.1 | 0 | 0 | 0 | 0 | 116.4 | | |
| 62 | P | 47.7 | Very low | 44.9 | Very low | 116 Ų | 116 | 141.9 Ų | 141.9 | 75% | 0.753 | 78% | 0.778 | S | S | * | * | | | | -139.5 | 141.2 | 123.8 | 35.8 | -21.5 | 0 | 0 | 0 | 115.9 | | |
| 63 | D | 40.4 | Very low | 45.4 | Very low | 156 Ų | 156 | 137.6 Ų | 137.6 | 83% | 0.834 | 76% | 0.761 | S | S | * | * | | | trans | -44.3 | 140.2 | 149.6 | -81.6 | -51.7 | 0 | 0 | 0 | 111.6 | | |
| 64 | S | 43.3 | Very low | 45.6 | Very low | 95 Ų | 95 | 133.2 Ų | 133.2 | 66% | 0.664 | 75% | 0.745 | S | S | * | * | | | trans | 153.9 | 92.5 | 141.9 | 44.3 | 0 | 0 | 0 | 0 | 111.6 | | |
| 65 | N | 48 | Very low | 46 | Very low | 159 Ų | 159 | 130.8 Ų | 130.8 | 85% | 0.85 | 73% | 0.733 | S | S | * | * | | | trans | 167.3 | 68.4 | 156.4 | -91.2 | -33.8 | 0 | 0 | 0 | 108.2 | | |
| 66 | I | 42.1 | Very low | 46.7 | Very low | 163 Ų | 163 | 124 Ų | 124 | 84% | 0.836 | 71% | 0.712 | S | S | * | * | | | | 33.8 | 93.3 | 88.3 | -51 | 175.1 | 0 | 0 | 0 | 112.2 | | |
| 67 | A | 44.1 | Very low | 46.9 | Very low | 83 Ų | 83 | 124.3 Ų | 124.3 | 69% | 0.686 | 71% | 0.707 | S | S | * | * | | | trans | -141.9 | 123.8 | 154 | 0 | 0 | 0 | 0 | 0 | 109.1 | Y69 | A67-Y69 PolarHBondContact O-N 3.37Š|
| 68 | P | 44.1 | Very low | 47.2 | Very low | 127 Ų | 127 | 124.3 Ų | 124.3 | 83% | 0.825 | 69% | 0.692 | S | S | * | * | | | trans | -85.3 | 75 | -170.4 | 35.7 | -33.8 | 0 | 0 | 0 | 110.2 | | |
| 69 | Y | 45 | Very low | 48 | Very low | 190 Ų | 190 | 119 Ų | 119 | 75% | 0.745 | 67% | 0.67 | S | S | * | * | | | trans | -107.9 | 0.8 | -179.4 | -168.4 | -103.3 | 0 | 0 | 0 | 114.5 | A67 | A67-Y69 PolarHBondContact O-N 3.37Š|
| 70 | M | 46.6 | Very low | 48.7 | Very low | 170 Ų | 170 | 124.6 Ų | 124.6 | 84% | 0.837 | 67% | 0.67 | S | S | * | * | S | Bend | trans | -120.5 | 11.6 | -173.1 | -57.7 | -160.1 | 78 | 0 | 0 | 115 | | |
| 71 | A | 50.1 | Low | 49.8 | Very low | 72 Ų | 72 | 116.3 Ų | 116.3 | 60% | 0.595 | 65% | 0.651 | S | S | * | * | S | Bend | trans | -83.6 | -16.1 | -164 | 0 | 0 | 0 | 0 | 0 | 116.6 | | |
| 72 | N | 51.2 | Low | 50.4 | Low | 106 Ų | 106 | 114.7 Ų | 114.7 | 57% | 0.567 | 65% | 0.649 | S | S | * | * | S | Bend | trans | -135.2 | 8.2 | -164 | -71.2 | -44 | 0 | 0 | 0 | 118.3 | S74 A75 E76 | N72-S74 VanDerWaalsContact C-N 3.33Å; N72-S74 PolarHBondContact O-N 3.02Å; N72-A75 PolarHBondContact O-N 3.05Å; N72-E76 PolarHBondContact O-N 3.4Å |
| 73 | H | 53.3 | Low | 51 | Low | 107 Ų | 107 | 115 Ų | 115 | 50% | 0.495 | 64% | 0.642 | S | S | . | * | H | α-helix | trans | -73.4 | -21.4 | -178 | -63.5 | -54.1 | 0 | 0 | 0 | 114.9 | E76 L77 | H73-E76 IonicContact ND1-OE2 3.91Å; H73-L77 WeakPolarHBondContact O-CG 3.22Å |
| 74 | S | 52.7 | Low | 51.6 | Low | 80 Ų | 80 | 113.5 Ų | 113.5 | 56% | 0.559 | 63% | 0.628 | S | S | * | * | H | α-helix | trans | -73.9 | -40.7 | 174 | 48.9 | 0 | 0 | 0 | 0 | 111.1 | N72 E76 L77 Y78 | N72-S74 VanDerWaalsContact C-N 3.33Å; N72-S74 PolarHBondContact O-N 3.02Å; S74-E76 PolarHBondContact O-N 3.5Å; S74-L77 PolarHBondContact O-N 3.46Å; S74-Y78 WeakPolarHBondContact O-CD2 3.18Å; S74-Y78 PolarHBondContact O-N 3.46Å |
| 75 | A | 54.5 | Low | 51.9 | Low | 52 Ų | 52 | 114.8 Ų | 114.8 | 43% | 0.43 | 63% | 0.634 | S | S | . | * | H | α-helix | trans | -65.1 | -38.8 | -178 | 0 | 0 | 0 | 0 | 0 | 112.4 | N72 L77 Y78 A79 | N72-A75 PolarHBondContact O-N 3.05Å; A75-L77 PolarHBondContact O-N 3.42Å; A75-Y78 PolarHBondContact O-N 2.96Å; A75-A79 WeakPolarHBondContact O-CB 3.43Å; A75-A79 PolarHBondContact O-N 3.32Å |
| 76 | E | 54.7 | Low | 52.1 | Low | 99 Ų | 99 | 111.2 Ų | 111.2 | 46% | 0.463 | 64% | 0.635 | S | S | . | * | H | α-helix | trans | -66.8 | -35.4 | 178.7 | -72.7 | 176 | 172.4 | 0 | 0 | 113.3 | N72 H73 S74 A79 R80 | N72-E76 PolarHBondContact O-N 3.4Å; H73-E76 IonicContact ND1-OE2 3.91Å; S74-E76 PolarHBondContact O-N 3.5Å; E76-A79 PolarHBondContact O-N 3.39Å; E76-R80 WeakPolarHBondContact O-CB 3.38Å; E76-R80 PolarHBondContact O-N 2.88Å |
| 77 | L | 57.1 | Low | 52.4 | Low | 117 Ų | 117 | 106.6 Ų | 106.6 | 61% | 0.613 | 62% | 0.621 | S | S | * | * | H | α-helix | trans | -70.4 | -37.5 | 177.8 | -70.1 | 171.1 | 0 | 0 | 0 | 111.7 | H73 S74 A75 A81 | H73-L77 WeakPolarHBondContact O-CG 3.22Å; S74-L77 PolarHBondContact O-N 3.46Å; A75-L77 PolarHBondContact O-N 3.42Å; L77-A81 WeakPolarHBondContact O-CB 3.15Å; L77-A81 PolarHBondContact O-N 3.38Å |
| 78 | Y | 54.1 | Low | 52.3 | Low | 127 Ų | 127 | 105.3 Ų | 105.3 | 50% | 0.498 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -70.9 | -36.2 | 173.9 | -77.9 | -73.2 | 0 | 0 | 0 | 112.6 | S74 A75 M83 | S74-Y78 WeakPolarHBondContact O-CD2 3.18Å; S74-Y78 PolarHBondContact O-N 3.46Å; A75-Y78 PolarHBondContact O-N 2.96Å; Y78-M83 HydrophobicContact CD1-CB 4.27Å; Y78-M83 HydrophobicContact CD1-CE 4.07Å; Y78-M83 HydrophobicContact CD1-SD 3.78Å; Y78-M83 HydrophobicContact CE1-CE 3.9Å; Y78-M83 HydrophobicContact CE1-SD 4.02Å; Y78-M83 PolarHBondContact O-N 3.49Å |
| 79 | A | 56.4 | Low | 52.3 | Low | 49 Ų | 49 | 107.5 Ų | 107.5 | 41% | 0.405 | 62% | 0.619 | S | S | . | * | H | α-helix | trans | -68.2 | -42.5 | 175 | 0 | 0 | 0 | 0 | 0 | 112.1 | A75 E76 G82 | A75-A79 WeakPolarHBondContact O-CB 3.43Å; A75-A79 PolarHBondContact O-N 3.32Å; E76-A79 PolarHBondContact O-N 3.39Å; A79-G82 PolarHBondContact O-N 3.3Å |
| 80 | R | 58.9 | Low | 52.4 | Low | 215 Ų | 215 | 104.2 Ų | 104.2 | 81% | 0.811 | 62% | 0.619 | S | S | * | * | H | α-helix | trans | -72 | -29 | 178.9 | -173.9 | 173.1 | 173.8 | -155.5 | -1.7 | 113.4 | E76 G82 | E76-R80 WeakPolarHBondContact O-CB 3.38Å; E76-R80 PolarHBondContact O-N 2.88Å; R80-G82 PolarHBondContact O-N 3.13Å |
| 81 | A | 59.9 | Low | 52.5 | Low | 63 Ų | 63 | 101.4 Ų | 101.4 | 52% | 0.521 | 62% | 0.616 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -77.9 | 4.2 | 177.1 | 0 | 0 | 0 | 0 | 0 | 113.6 | L77 M83 | L77-A81 WeakPolarHBondContact O-CB 3.15Å; L77-A81 PolarHBondContact O-N 3.38Å; A81-M83 HydrophobicContact CB-CG 3.77Å; A81-M83 HydrophobicContact CB-SD 3.91Å; A81-M83 PolarHBondContact O-N 3.39Å; A81-M83 VanDerWaalsContact O-N 3.13Å |
| 82 | G | 54.7 | Low | 52.3 | Low | 62 Ų | 62 | 104.8 Ų | 104.8 | 64% | 0.639 | 62% | 0.62 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 62.4 | 20 | -178.9 | 0 | 0 | 0 | 0 | 0 | 113.2 | A79 R80 F84 | A79-G82 PolarHBondContact O-N 3.3Å; R80-G82 PolarHBondContact O-N 3.13Å; G82-F84 PolarHBondContact O-N 3.04Å |
| 83 | M | 59.6 | Low | 52.1 | Low | 122 Ų | 122 | 104.8 Ų | 104.8 | 60% | 0.601 | 62% | 0.62 | S | S | * | * | | | trans | -83 | -0.7 | -176.2 | -65.6 | 179.9 | 71.5 | 0 | 0 | 113 | Y78 A81 | Y78-M83 HydrophobicContact CD1-CB 4.27Å; Y78-M83 HydrophobicContact CD1-CE 4.07Å; Y78-M83 HydrophobicContact CD1-SD 3.78Å; Y78-M83 HydrophobicContact CE1-CE 3.9Å; Y78-M83 HydrophobicContact CE1-SD 4.02Å; Y78-M83 PolarHBondContact O-N 3.49Å; A81-M83 HydrophobicContact CB-CG 3.77Å; A81-M83 HydrophobicContact CB-SD 3.91Å; A81-M83 PolarHBondContact O-N 3.39Å; A81-M83 VanDerWaalsContact O-N 3.13Å |
| 84 | F | 54 | Low | 52 | Low | 126 Ų | 126 | 105.3 Ų | 105.3 | 55% | 0.553 | 63% | 0.632 | S | S | * | * | S | Bend | trans | -104.8 | 113.2 | 171.9 | -87.9 | -82.1 | 0 | 0 | 0 | 110.4 | G82 G86 A87 | G82-F84 PolarHBondContact O-N 3.04Å; F84-G86 PolarHBondContact O-N 3.31Å; F84-G86 VanDerWaalsContact O-N 3.12Å; F84-A87 HydrophobicContact CB-CB 3.85Å; F84-A87 PolarHBondContact O-N 3.41Å |
| 85 | P | 48.2 | Very low | 51.7 | Low | 122 Ų | 122 | 110.9 Ų | 110.9 | 79% | 0.792 | 64% | 0.643 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.8 | 113.4 | 171.2 | 10.5 | -0 | 0 | 0 | 0 | 107.8 | | |
| 86 | G | 53.7 | Low | 50.9 | Low | 83 Ų | 83 | 111.3 Ų | 111.3 | 86% | 0.856 | 65% | 0.652 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 106.3 | 0.1 | 179.4 | 0 | 0 | 0 | 0 | 0 | 116.1 | F84 G88 | F84-G86 PolarHBondContact O-N 3.31Å; F84-G86 VanDerWaalsContact O-N 3.12Å; G86-G88 PolarHBondContact O-N 3.13Å |
| 87 | A | 47 | Very low | 50 | Low | 66 Ų | 66 | 111 Ų | 111 | 55% | 0.545 | 66% | 0.661 | S | S | . | * | | | trans | -80.3 | 58 | 168.4 | 0 | 0 | 0 | 0 | 0 | 110.6 | F84 L89 | F84-A87 HydrophobicContact CB-CB 3.85Å; F84-A87 PolarHBondContact O-N 3.41Å; A87-L89 PolarHBondContact O-N 2.99Å |
| 88 | G | 42.3 | Very low | 49.1 | Very low | 56 Ų | 56 | 114 Ų | 114 | 58% | 0.577 | 67% | 0.674 | S | S | * | * | | | trans | -63.1 | 116.1 | 167.6 | 0 | 0 | 0 | 0 | 0 | 109.5 | G86 T90 | G86-G88 PolarHBondContact O-N 3.13Å; G88-T90 PolarHBondContact O-N 3.29Å |
| 89 | L | 44.5 | Very low | 48.3 | Very low | 173 Ų | 173 | 113.9 Ų | 113.9 | 91% | 0.906 | 69% | 0.692 | S | S | * | * | | | trans | 47.3 | 64 | 142.1 | -54.9 | 173.1 | 0 | 0 | 0 | 116.2 | A87 | A87-L89 PolarHBondContact O-N 2.99Š|
| 90 | T | 46.9 | Very low | 47.6 | Very low | 121 Ų | 121 | 116 Ų | 116 | 74% | 0.742 | 71% | 0.71 | S | S | * | * | | | trans | -125.8 | 96.2 | 151.3 | 60.6 | 0 | 0 | 0 | 0 | 108.7 | G88 H92 | G88-T90 PolarHBondContact O-N 3.29Å; T90-H92 PolarHBondContact O-N 2.87Å |
| 91 | S | 48.3 | Very low | 46.5 | Very low | 111 Ų | 111 | 113.7 Ų | 113.7 | 78% | 0.776 | 71% | 0.708 | S | S | * | * | | | trans | -51.8 | 108 | 163.3 | 48.3 | 0 | 0 | 0 | 0 | 108.1 | N93 | S91-N93 VanDerWaalsContact C-N 3.27Å; S91-N93 PolarHBondContact O-N 3.4Å |
| 92 | H | 46.6 | Very low | 45.8 | Very low | 144 Ų | 144 | 115.3 Ų | 115.3 | 67% | 0.667 | 72% | 0.721 | S | S | * | * | | | trans | -66 | 89 | 173.8 | 31.9 | -78.2 | 0 | 0 | 0 | 107.6 | T90 P94 | T90-H92 PolarHBondContact O-N 2.87Å; H92-P94 WeakPolarHBondContact O-CD 3.36Å |
| 93 | N | 46.4 | Very low | 44.9 | Very low | 106 Ų | 106 | 119.1 Ų | 119.1 | 57% | 0.567 | 72% | 0.722 | S | S | * | * | | | trans | -73.3 | 115 | 165.4 | -179.7 | 19.9 | 0 | 0 | 0 | 107.7 | S91 Y95 G96 | S91-N93 VanDerWaalsContact C-N 3.27Å; S91-N93 PolarHBondContact O-N 3.4Å; N93-Y95 PolarHBondContact O-N 3.12Å; N93-Y95 PolarHBondContact OD1-N 3.32Å; N93-G96 PolarHBondContact O-N 3.12Å |
| 94 | P | 52.6 | Low | 43.9 | Very low | 117 Ų | 117 | 121.4 Ų | 121.4 | 76% | 0.76 | 74% | 0.736 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.1 | 4.2 | -177 | 29.1 | -33.4 | 0 | 0 | 0 | 114 | H92 | H92-P94 WeakPolarHBondContact O-CD 3.36Š|
| 95 | Y | 45.1 | Very low | 42.9 | Very low | 197 Ų | 197 | 118.9 Ų | 118.9 | 77% | 0.773 | 75% | 0.745 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -115.1 | 4.8 | 179.4 | -70.2 | -79.6 | 0 | 0 | 0 | 114.8 | N93 S97 | N93-Y95 PolarHBondContact O-N 3.12Å; N93-Y95 PolarHBondContact OD1-N 3.32Å; Y95-S97 VanDerWaalsContact C-N 3.29Å; Y95-S97 PolarHBondContact O-N 3.46Å; Y95-S97 VanDerWaalsContact O-N 3.12Å |
| 96 | G | 38.7 | Very low | 42.2 | Very low | 61 Ų | 61 | 118 Ų | 118 | 63% | 0.629 | 75% | 0.749 | S | S | * | * | | | trans | -85.3 | 37.4 | -173.4 | 0 | 0 | 0 | 0 | 0 | 115.7 | N93 | N93-G96 PolarHBondContact O-N 3.12Š|
| 97 | S | 35 | Very low | 41.2 | Very low | 94 Ų | 94 | 119.3 Ų | 119.3 | 66% | 0.657 | 75% | 0.751 | S | S | * | * | | | trans | -77.4 | 128.2 | 162.3 | 82.8 | 0 | 0 | 0 | 0 | 107.1 | Y95 | Y95-S97 VanDerWaalsContact C-N 3.29Å; Y95-S97 PolarHBondContact O-N 3.46Å; Y95-S97 VanDerWaalsContact O-N 3.12Å |
| 98 | M | 37.5 | Very low | 40.7 | Very low | 178 Ų | 178 | 119.7 Ų | 119.7 | 88% | 0.877 | 76% | 0.762 | S | S | * | * | S | Bend | trans | 110.1 | 114 | 174 | -58.1 | -178.3 | -148.1 | 0 | 0 | 113.7 | | |
| 99 | S | 37.2 | Very low | 40.2 | Very low | 125 Ų | 125 | 121.5 Ų | 121.5 | 87% | 0.874 | 77% | 0.772 | S | S | * | * | | | trans | 82.3 | 99.8 | 157.1 | -131.9 | 0 | 0 | 0 | 0 | 117.9 | | |
| 100 | A | 41.9 | Very low | 40.4 | Very low | 95 Ų | 95 | 120.8 Ų | 120.8 | 79% | 0.785 | 77% | 0.767 | S | S | * | * | | | | -179.3 | 101.3 | 111.4 | 0 | 0 | 0 | 0 | 0 | 110.4 | A102 | A100-A102 PolarHBondContact O-N 3.47Š|
| 101 | H | 35.7 | Very low | 40 | Very low | 165 Ų | 165 | 120.5 Ų | 120.5 | 76% | 0.764 | 77% | 0.767 | S | S | * | * | | | trans | -65.1 | 106 | 161.2 | 173.6 | -76.2 | 0 | 0 | 0 | 108.9 | Q103 | H101-Q103 PolarHBondContact CE1-OE1 3.08Š|
| 102 | A | 46.8 | Very low | 39.8 | Very low | 97 Ų | 97 | 118.7 Ų | 118.7 | 80% | 0.802 | 77% | 0.766 | S | S | * | * | | | trans | -118.8 | 92.3 | 167.6 | 0 | 0 | 0 | 0 | 0 | 109.4 | A100 | A100-A102 PolarHBondContact O-N 3.47Š|
| 103 | Q | 36 | Very low | 40 | Very low | 143 Ų | 143 | 119.8 Ų | 119.8 | 67% | 0.668 | 77% | 0.771 | S | S | * | * | | | trans | -54.8 | 159.4 | 164.2 | -176.9 | 177.4 | -17.6 | 0 | 0 | 112.1 | H101 | H101-Q103 PolarHBondContact CE1-OE1 3.08Š|
| 104 | L | 38.4 | Very low | 40.3 | Very low | 169 Ų | 169 | 119.3 Ų | 119.3 | 89% | 0.885 | 78% | 0.782 | S | S | * | * | | | trans | 93 | 125.2 | 174.9 | -53.9 | 153.8 | 0 | 0 | 0 | 112.8 | | |
| 105 | G | 31.1 | Very low | 40.5 | Very low | 73 Ų | 73 | 121.4 Ų | 121.4 | 75% | 0.753 | 78% | 0.784 | S | S | * | * | | | cis | 149.5 | 160.3 | 22.9 | 0 | 0 | 0 | 0 | 0 | 107.4 | | |
| 106 | A | 35.5 | Very low | 41.2 | Very low | 104 Ų | 104 | 117 Ų | 117 | 86% | 0.86 | 77% | 0.773 | S | S | * | * | | | trans | -63.2 | 161.7 | -165.3 | 0 | 0 | 0 | 0 | 0 | 117.2 | | |
| 107 | A | 32.2 | Very low | 42.4 | Very low | 110 Ų | 110 | 119.1 Ų | 119.1 | 91% | 0.909 | 77% | 0.769 | S | S | * | * | | | trans | 76.5 | 116.6 | 161.4 | 0 | 0 | 0 | 0 | 0 | 117.8 | | |
| 108 | G | 35.3 | Very low | 43.2 | Very low | 75 Ų | 75 | 120.7 Ų | 120.7 | 77% | 0.773 | 78% | 0.777 | S | S | * | * | | | trans | 174.5 | 77.4 | 171.9 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 109 | A | 33.5 | Very low | 44.2 | Very low | 94 Ų | 94 | 115 Ų | 115 | 78% | 0.777 | 76% | 0.763 | S | S | * | * | | | trans | 14.6 | 112 | 152.3 | 0 | 0 | 0 | 0 | 0 | 119.6 | | |
| 110 | I | 46.8 | Very low | 44.9 | Very low | 157 Ų | 157 | 113.7 Ų | 113.7 | 81% | 0.805 | 74% | 0.743 | S | S | * | * | | | trans | -129.7 | 100.6 | 139 | -54.7 | -178.1 | 0 | 0 | 0 | 107.5 | | |
| 111 | P | 40.2 | Very low | 45.6 | Very low | 115 Ų | 115 | 113.3 Ų | 113.3 | 75% | 0.747 | 73% | 0.733 | S | S | * | * | | | trans | -82 | 139.6 | 175.7 | 32 | -29.2 | 0 | 0 | 0 | 110.5 | | |
| 112 | G | 43 | Very low | 46.4 | Very low | 73 Ų | 73 | 112.4 Ų | 112.4 | 75% | 0.753 | 73% | 0.728 | S | S | * | * | | | trans | 80.6 | 78 | 148.4 | 0 | 0 | 0 | 0 | 0 | 116.9 | | |
| 113 | Q | 50.3 | Low | 46.6 | Very low | 168 Ų | 168 | 108.6 Ų | 108.6 | 79% | 0.785 | 70% | 0.697 | S | S | * | * | | | trans | -166.1 | 77.2 | 144.1 | 37.8 | -160.4 | 0.7 | 0 | 0 | 109.3 | M115 | Q113-M115 VanDerWaalsContact C-N 3.29Å; Q113-M115 PolarHBondContact O-N 3.01Å |
| 114 | A | 54.3 | Low | 47.3 | Very low | 96 Ų | 96 | 107.4 Ų | 107.4 | 79% | 0.793 | 69% | 0.693 | S | S | * | * | | | trans | -60.3 | 99.3 | 159.6 | 0 | 0 | 0 | 0 | 0 | 106.7 | L116 | A114-L116 PolarHBondContact O-N 3.48Š|
| 115 | M | 55.9 | Low | 48.2 | Very low | 161 Ų | 161 | 106.3 Ų | 106.3 | 79% | 0.793 | 69% | 0.685 | S | S | * | * | | | trans | -60.4 | 108.7 | 172.9 | -73 | -161.6 | -67 | 0 | 0 | 107.8 | Q113 I117 | Q113-M115 VanDerWaalsContact C-N 3.29Å; Q113-M115 PolarHBondContact O-N 3.01Å; M115-I117 PolarHBondContact O-N 3.44Å |
| 116 | L | 59.6 | Low | 49.4 | Very low | 105 Ų | 105 | 109.2 Ų | 109.2 | 55% | 0.55 | 68% | 0.681 | S | S | . | * | | | trans | -61.5 | 108 | 171 | -82.6 | 94 | 0 | 0 | 0 | 108.1 | A114 P118 A123 M126 | A114-L116 PolarHBondContact O-N 3.48Å; L116-P118 VanDerWaalsContact O-CD 3.29Å; L116-P118 WeakPolarHBondContact O-CD 3.29Å; L116-A123 HydrophobicContact CD2-CB 4.1Å; L116-M126 HydrophobicContact CD2-CB 4.35Å; L116-M126 HydrophobicContact CD2-SD 4.1Å |
| 117 | I | 64.6 | Low | 50.2 | Low | 104 Ų | 104 | 107.3 Ų | 107.3 | 53% | 0.533 | 67% | 0.665 | S | S | . | * | | | trans | -72.8 | 116.7 | 169.7 | -61.4 | 170 | 0 | 0 | 0 | 107 | M115 G119 H120 A123 | M115-I117 PolarHBondContact O-N 3.44Å; I117-G119 PolarHBondContact O-N 2.79Å; I117-G119 VanDerWaalsContact O-N 3.13Å; I117-H120 HydrophobicContact CB-CB 4.17Å; I117-H120 PolarHBondContact O-N 3.15Å; I117-H120 VanDerWaalsContact O-N 3.08Å; I117-A123 WeakPolarHBondContact O-CB 3.32Å |
| 118 | P | 51.7 | Low | 51 | Low | 128 Ų | 128 | 110.2 Ų | 110.2 | 83% | 0.831 | 66% | 0.659 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.7 | 120.5 | 173.1 | -22.7 | 34.4 | 0 | 0 | 0 | 109.5 | L116 | L116-P118 VanDerWaalsContact O-CD 3.29Å; L116-P118 WeakPolarHBondContact O-CD 3.29Å |
| 119 | G | 58.1 | Low | 51.5 | Low | 57 Ų | 57 | 114.7 Ų | 114.7 | 59% | 0.588 | 66% | 0.66 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 98.7 | 1.8 | -177.8 | 0 | 0 | 0 | 0 | 0 | 116.2 | I117 | I117-G119 PolarHBondContact O-N 2.79Å; I117-G119 VanDerWaalsContact O-N 3.13Å |
| 120 | H | 51 | Low | 52.2 | Low | 99 Ų | 99 | 114 Ų | 114 | 46% | 0.458 | 65% | 0.654 | S | S | . | * | | | trans | -79.9 | 143.6 | 169.5 | -144.7 | 54.1 | 0 | 0 | 0 | 110.7 | I117 H122 A123 M124 | I117-H120 HydrophobicContact CB-CB 4.17Å; I117-H120 PolarHBondContact O-N 3.15Å; I117-H120 VanDerWaalsContact O-N 3.08Å; H120-H122 PolarHBondContact O-N 3.09Å; H120-H122 VanDerWaalsContact O-N 3.09Å; H120-A123 HydrophobicContact CB-CB 4.43Å; H120-A123 WeakPolarHBondContact O-CA 3.35Å; H120-A123 WeakPolarHBondContact O-CB 3.4Å; H120-A123 PolarHBondContact O-N 3.24Å; H120-M124 PolarHBondContact O-N 2.92Å; H120-M124 VanDerWaalsContact O-N 3.15Å |
| 121 | P | 56.6 | Low | 52.2 | Low | 87 Ų | 87 | 111 Ų | 111 | 57% | 0.565 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -57.6 | -28.4 | -179.1 | 20 | -31.4 | 0 | 0 | 0 | 113.2 | M124 M125 | P121-M124 PolarHBondContact O-N 2.98Å; P121-M125 PolarHBondContact O-N 2.93Å |
| 122 | H | 53.7 | Low | 52.4 | Low | 145 Ų | 145 | 109.9 Ų | 109.9 | 67% | 0.671 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -69.3 | -29.9 | 170.5 | -101.6 | 150.6 | 0 | 0 | 0 | 114.2 | H120 | H120-H122 PolarHBondContact O-N 3.09Å; H120-H122 VanDerWaalsContact O-N 3.09Å |
| 123 | A | 49.9 | Very low | 52.5 | Low | 17 Ų | 17 | 111.3 Ų | 111.3 | 14% | 0.14 | 65% | 0.651 | C | S | . | * | H | α-helix | trans | -77.8 | -26.2 | 175.4 | 0 | 0 | 0 | 0 | 0 | 112.3 | L116 I117 H120 A127 | L116-A123 HydrophobicContact CD2-CB 4.1Å; I117-A123 WeakPolarHBondContact O-CB 3.32Å; H120-A123 HydrophobicContact CB-CB 4.43Å; H120-A123 WeakPolarHBondContact O-CA 3.35Å; H120-A123 WeakPolarHBondContact O-CB 3.4Å; H120-A123 PolarHBondContact O-N 3.24Å; A123-A127 PolarHBondContact O-N 3.29Å |
| 124 | M | 51.1 | Low | 52.2 | Low | 118 Ų | 118 | 107.7 Ų | 107.7 | 58% | 0.581 | 65% | 0.651 | S | S | * | * | H | α-helix | trans | -73.8 | -29.1 | 176.7 | -61.3 | -165.4 | -158.2 | 0 | 0 | 113 | H120 P121 | H120-M124 PolarHBondContact O-N 2.92Å; H120-M124 VanDerWaalsContact O-N 3.15Å; P121-M124 PolarHBondContact O-N 2.98Å |
| 125 | M | 56.9 | Low | 51.7 | Low | 147 Ų | 147 | 109.4 Ų | 109.4 | 72% | 0.724 | 65% | 0.651 | S | S | * | * | H | α-helix | trans | -73.5 | -26.7 | 174.8 | -81.8 | -169.2 | -112.5 | 0 | 0 | 113.7 | P121 | P121-M125 PolarHBondContact O-N 2.93Å |
| 126 | M | 57.4 | Low | 50.7 | Low | 134 Ų | 134 | 110.8 Ų | 110.8 | 66% | 0.66 | 65% | 0.649 | S | S | * | * | H | α-helix | trans | -84.1 | -16.3 | 177.1 | -69.7 | -160.8 | 178.3 | 0 | 0 | 114 | L116 H128 | L116-M126 HydrophobicContact CD2-CB 4.35Å; L116-M126 HydrophobicContact CD2-SD 4.1Å; M126-H128 VanDerWaalsContact C-N 3.33Å; M126-H128 PolarHBondContact O-N 3.17Å |
| 127 | A | 53 | Low | 49.9 | Very low | 64 Ų | 64 | 110.1 Ų | 110.1 | 53% | 0.529 | 65% | 0.65 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -77.9 | -14.5 | -176.7 | 0 | 0 | 0 | 0 | 0 | 114 | A123 | A123-A127 PolarHBondContact O-N 3.29Š|
| 128 | H | 48.3 | Very low | 48.7 | Very low | 171 Ų | 171 | 108.9 Ų | 108.9 | 79% | 0.792 | 66% | 0.656 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85.9 | -3.3 | -175.6 | -95.8 | -83.6 | 0 | 0 | 0 | 115.6 | M126 | M126-H128 VanDerWaalsContact C-N 3.33Å; M126-H128 PolarHBondContact O-N 3.17Å |
| 129 | H | 45.4 | Very low | 48.3 | Very low | 169 Ų | 169 | 110.4 Ų | 110.4 | 78% | 0.782 | 65% | 0.651 | S | S | * | * | S | Bend | trans | -110.6 | -5.3 | 177.6 | -94.9 | -81.3 | 0 | 0 | 0 | 115 | | |
| 130 | A | 49.3 | Very low | 47.7 | Very low | 79 Ų | 79 | 111.7 Ų | 111.7 | 65% | 0.653 | 66% | 0.656 | S | S | * | * | S | Bend | trans | -98.4 | -8.8 | -175.2 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 131 | A | 46 | Very low | 47.3 | Very low | 95 Ų | 95 | 115.3 Ų | 115.3 | 79% | 0.785 | 67% | 0.673 | S | S | * | * | S | Bend | trans | -98.4 | 5.3 | -177.3 | 0 | 0 | 0 | 0 | 0 | 114.7 | | |
| 132 | A | 44.7 | Very low | 46.7 | Very low | 91 Ų | 91 | 119.6 Ų | 119.6 | 75% | 0.752 | 69% | 0.686 | S | S | * | * | S | Bend | trans | -93 | -0.2 | 179.2 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 133 | S | 43.6 | Very low | 46.2 | Very low | 102 Ų | 102 | 116.3 Ų | 116.3 | 71% | 0.713 | 68% | 0.683 | S | S | * | * | | | trans | -98.5 | 17.6 | -167 | -51.7 | 0 | 0 | 0 | 0 | 115.2 | | |
| 134 | A | 44.1 | Very low | 45.9 | Very low | 93 Ų | 93 | 119.9 Ų | 119.9 | 77% | 0.769 | 71% | 0.713 | S | S | * | * | | | trans | -124 | 42 | -173.7 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 135 | V | 44 | Very low | 45.8 | Very low | 132 Ų | 132 | 123.6 Ų | 123.6 | 80% | 0.8 | 73% | 0.729 | S | S | * | * | | | trans | -142.6 | 93.6 | 164.3 | -173.9 | 0 | 0 | 0 | 0 | 108.5 | | |
| 136 | Y | 36.4 | Very low | 45.3 | Very low | 190 Ų | 190 | 119.9 Ų | 119.9 | 75% | 0.745 | 72% | 0.722 | S | S | * | * | | | trans | -75.5 | 135.3 | 163.5 | -98.9 | -98.4 | 0 | 0 | 0 | 108.5 | | |
| 137 | P | 41.9 | Very low | 44.7 | Very low | 90 Ų | 90 | 124.8 Ų | 124.8 | 58% | 0.584 | 73% | 0.733 | S | S | * | * | | | | -130.5 | 117.1 | 101.9 | 27.1 | -11.7 | 0 | 0 | 0 | 112.4 | H139 | P137-H139 PolarHBondContact O-CD2 3.31Å; P137-H139 PolarHBondContact O-N 2.83Å |
| 138 | A | 39.4 | Very low | 44.3 | Very low | 78 Ų | 78 | 124.7 Ų | 124.7 | 65% | 0.645 | 74% | 0.739 | S | S | * | * | S | Bend | trans | 36.8 | 25.9 | 132.7 | 0 | 0 | 0 | 0 | 0 | 122.7 | | |
| 139 | H | 44.3 | Very low | 44.3 | Very low | 160 Ų | 160 | 126.1 Ų | 126.1 | 74% | 0.741 | 75% | 0.745 | S | S | * | * | | | trans | -144.4 | -4.2 | 178.1 | -30.7 | -67 | 0 | 0 | 0 | 117.6 | P137 | P137-H139 PolarHBondContact O-CD2 3.31Å; P137-H139 PolarHBondContact O-N 2.83Å |
| 140 | A | 44.1 | Very low | 44.7 | Very low | 84 Ų | 84 | 124.7 Ų | 124.7 | 69% | 0.694 | 74% | 0.742 | S | S | * | * | | | trans | -104.1 | -0.9 | -164 | 0 | 0 | 0 | 0 | 0 | 116.3 | Q142 | A140-Q142 VanDerWaalsContact C-N 3.29Å; A140-Q142 PolarHBondContact O-N 3.36Å |
| 141 | H | 42.7 | Very low | 44.8 | Very low | 175 Ų | 175 | 124.9 Ų | 124.9 | 81% | 0.81 | 73% | 0.732 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -83.3 | 6.9 | -175.4 | -94.8 | -43.3 | 0 | 0 | 0 | 115.9 | | |
| 142 | Q | 43.8 | Very low | 45.2 | Very low | 178 Ų | 178 | 125.9 Ų | 125.9 | 83% | 0.832 | 73% | 0.73 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -111.3 | 5.2 | 179.4 | -146.4 | 167.5 | 6.3 | 0 | 0 | 114.6 | A140 | A140-Q142 VanDerWaalsContact C-N 3.29Å; A140-Q142 PolarHBondContact O-N 3.36Å |
| 143 | A | 44 | Very low | 45.7 | Very low | 75 Ų | 75 | 126.6 Ų | 126.6 | 62% | 0.62 | 73% | 0.725 | S | S | * | * | S | Bend | trans | -109.2 | -2.2 | -175.9 | 0 | 0 | 0 | 0 | 0 | 115.5 | | |
| 144 | A | 44.3 | Very low | 46.1 | Very low | 93 Ų | 93 | 128 Ų | 128 | 77% | 0.769 | 73% | 0.725 | S | S | * | * | G | 310 helix | trans | -94.5 | 2.2 | -179.3 | 0 | 0 | 0 | 0 | 0 | 114.5 | A146 | A144-A146 PolarHBondContact O-N 3.37Š|
| 145 | Q | 48.4 | Very low | 46.3 | Very low | 195 Ų | 195 | 127.2 Ų | 127.2 | 91% | 0.911 | 72% | 0.718 | S | S | * | * | G | 310 helix | trans | -79.3 | 7 | 168.1 | -76.7 | -178 | -19.4 | 0 | 0 | 113.1 | | |
| 146 | A | 46.8 | Very low | 46.7 | Very low | 70 Ų | 70 | 128.3 Ų | 128.3 | 58% | 0.579 | 72% | 0.718 | S | S | * | * | G | 310 helix | trans | -100.1 | 1.1 | -168.8 | 0 | 0 | 0 | 0 | 0 | 115.9 | A144 | A144-A146 PolarHBondContact O-N 3.37Š|
| 147 | W | 43.2 | Very low | 47.2 | Very low | 237 Ų | 237 | 125.5 Ų | 125.5 | 90% | 0.898 | 72% | 0.716 | S | S | * | * | S | Bend | trans | -128.5 | 103.4 | -179 | -66.8 | 79.8 | 0 | 0 | 0 | 110 | | |
| 148 | G | 46.5 | Very low | 47.7 | Very low | 62 Ų | 62 | 126.3 Ų | 126.3 | 64% | 0.639 | 72% | 0.724 | S | S | * | * | | | trans | -50.4 | 140.6 | -165.8 | 0 | 0 | 0 | 0 | 0 | 114.8 | I150 | G148-I150 PolarHBondContact O-N 2.79Š|
| 149 | H | 47.4 | Very low | 48.4 | Very low | 201 Ų | 201 | 130.2 Ų | 130.2 | 93% | 0.931 | 73% | 0.728 | S | S | * | * | | | trans | -52.5 | 87.1 | 149.1 | -94.2 | -77 | 0 | 0 | 0 | 108.6 | D151 | H149-D151 PolarHBondContact O-N 3.34Š|
| 150 | I | 53 | Low | 48.7 | Very low | 138 Ų | 138 | 128.1 Ų | 128.1 | 71% | 0.708 | 73% | 0.727 | S | S | * | * | | | trans | -82.2 | 105.1 | 166.7 | -62 | 173.6 | 0 | 0 | 0 | 105.2 | G148 | G148-I150 PolarHBondContact O-N 2.79Š|
| 151 | D | 51.2 | Low | 48.7 | Very low | 83 Ų | 83 | 133 Ų | 133 | 44% | 0.444 | 74% | 0.738 | S | S | . | * | | | trans | -52.9 | 120.1 | 169 | -155.6 | -34.6 | 0 | 0 | 0 | 108.3 | H149 T153 L154 | H149-D151 PolarHBondContact O-N 3.34Å; D151-T153 PolarHBondContact O-N 2.76Å; D151-T153 PolarHBondContact OD1-OG1 2.91Å; D151-L154 HydrophobicContact CB-CD1 3.93Å; D151-L154 HydrophobicContact CB-CG 4.15Å; D151-L154 PolarHBondContact O-N 2.95Å |
| 152 | P | 55.2 | Low | 49 | Very low | 116 Ų | 116 | 133.9 Ų | 133.9 | 75% | 0.753 | 75% | 0.745 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -63 | -6.3 | -177.7 | 25.1 | -33.7 | 0 | 0 | 0 | 113 | | |
| 153 | T | 54.8 | Low | 49.2 | Very low | 106 Ų | 106 | 132.9 Ų | 132.9 | 65% | 0.65 | 75% | 0.745 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -89.4 | -12.1 | 174.7 | 60.3 | 0 | 0 | 0 | 0 | 114.2 | D151 | D151-T153 PolarHBondContact O-N 2.76Å; D151-T153 PolarHBondContact OD1-OG1 2.91Å |
| 154 | L | 52 | Low | 49.2 | Very low | 133 Ų | 133 | 134.4 Ų | 134.4 | 70% | 0.696 | 76% | 0.758 | S | S | * | * | S | Bend | trans | -95.1 | -1.1 | 177.1 | -70.7 | 171.8 | 0 | 0 | 0 | 113.7 | D151 L156 | D151-L154 HydrophobicContact CB-CD1 3.93Å; D151-L154 HydrophobicContact CB-CG 4.15Å; D151-L154 PolarHBondContact O-N 2.95Å; L154-L156 PolarHBondContact O-N 3.06Å |
| 155 | A | 49.7 | Very low | 49.3 | Very low | 76 Ų | 76 | 134.5 Ų | 134.5 | 63% | 0.628 | 75% | 0.753 | S | S | * | * | | | trans | -75.5 | 12.8 | -176.9 | 0 | 0 | 0 | 0 | 0 | 115 | | |
| 156 | L | 51.8 | Low | 49 | Very low | 155 Ų | 155 | 137 Ų | 137 | 81% | 0.812 | 77% | 0.77 | S | S | * | * | | | trans | -115 | 61.5 | -179.1 | -66.4 | 172.3 | 0 | 0 | 0 | 110.8 | L154 | L154-L156 PolarHBondContact O-N 3.06Š|
| 157 | N | 46.7 | Very low | 49.1 | Very low | 131 Ų | 131 | 140.4 Ų | 140.4 | 70% | 0.701 | 78% | 0.779 | S | S | * | * | | | trans | -159 | 89.8 | 159.9 | -111.4 | -27.3 | 0 | 0 | 0 | 111.1 | H159 | N157-H159 PolarHBondContact O-N 3.1Å; N157-H159 VanDerWaalsContact O-N 3.1Å |
| 158 | S | 53.3 | Low | 49.4 | Very low | 106 Ų | 106 | 135.3 Ų | 135.3 | 74% | 0.741 | 77% | 0.773 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.1 | 22.8 | 179.2 | 50.6 | 0 | 0 | 0 | 0 | 114.5 | | |
| 159 | H | 53.7 | Low | 49.6 | Very low | 160 Ų | 160 | 139.3 Ų | 139.3 | 74% | 0.741 | 78% | 0.781 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -132.4 | 14.2 | -164.8 | -73.2 | -62.6 | 0 | 0 | 0 | 117 | N157 | N157-H159 PolarHBondContact O-N 3.1Å; N157-H159 VanDerWaalsContact O-N 3.1Å |
| 160 | T | 49.1 | Very low | 49.7 | Very low | 116 Ų | 116 | 135.7 Ų | 135.7 | 71% | 0.712 | 77% | 0.772 | S | S | * | * | S | Bend | trans | -131.4 | 138.5 | 173 | 35.4 | 0 | 0 | 0 | 0 | 108.6 | | |
| 161 | M | 45.3 | Very low | 49.5 | Very low | 187 Ų | 187 | 135.6 Ų | 135.6 | 92% | 0.921 | 78% | 0.776 | S | S | * | * | | | trans | 112 | 26.8 | -177.9 | -56.5 | -72.4 | -73.6 | 0 | 0 | 116.5 | | |
| 162 | M | 49.7 | Very low | 49.4 | Very low | 193 Ų | 193 | 139.1 Ų | 139.1 | 95% | 0.951 | 80% | 0.798 | S | S | * | * | | | trans | -119.4 | 78.3 | 154.9 | -71.3 | -159.9 | -176.1 | 0 | 0 | 109.6 | | |
| 163 | D | 46.7 | Very low | 49 | Very low | 157 Ų | 157 | 140.7 Ų | 140.7 | 84% | 0.84 | 80% | 0.801 | S | S | * | * | | | trans | -176.7 | 96.7 | 142.3 | -132.3 | -11.5 | 0 | 0 | 0 | 110.1 | | |
| 164 | A | 43.5 | Very low | 48.5 | Very low | 108 Ų | 108 | 143.4 Ų | 143.4 | 89% | 0.893 | 81% | 0.813 | S | S | * | * | | | trans | -158.9 | 68.2 | 164.6 | 0 | 0 | 0 | 0 | 0 | 108.5 | | |
| 165 | S | 47.9 | Very low | 48.2 | Very low | 95 Ų | 95 | 144.3 Ų | 144.3 | 66% | 0.664 | 82% | 0.822 | S | S | * | * | | | trans | -149.3 | 123.3 | 164.8 | 62.1 | 0 | 0 | 0 | 0 | 110.4 | | |
| 166 | I | 41.7 | Very low | 48.1 | Very low | 247 Ų | 247 | 150.5 Ų | 150.5 | 100% | 1.267 | 84% | 0.84 | S | S | * | * | | | trans | 93.1 | 0 | -179.6 | -49.3 | 168.8 | 0 | 0 | 0 | 114.4 | | |