| 1 | M | 44 | Very low | 58.2 | Low | 247 Ų | 247 | 126.3 Ų | 126.3 | 100% | 1.217 | 79% | 0.791 | S | S | * | * | | | | 0 | 103 | 0 | -79.9 | 177 | -97.1 | 0 | 0 | 107 | | |
| 2 | S | 53 | Low | 58.6 | Low | 118 Ų | 118 | 125 Ų | 125 | 83% | 0.825 | 77% | 0.774 | S | S | * | * | | | trans | -83.1 | 122.2 | -177.5 | -171.1 | 0 | 0 | 0 | 0 | 108.8 | V4 | S2-V4 PolarHBondContact O-N 2.94Š|
| 3 | Q | 56.2 | Low | 59.1 | Low | 184 Ų | 184 | 127.6 Ų | 127.6 | 86% | 0.86 | 78% | 0.78 | S | S | * | * | | | trans | -77.6 | 103.3 | 175.8 | -175 | 172 | -4.1 | 0 | 0 | 107.9 | A5 | Q3-A5 PolarHBondContact O-N 3.21Š|
| 4 | V | 59.5 | Low | 59.7 | Low | 128 Ų | 128 | 127.5 Ų | 127.5 | 78% | 0.776 | 77% | 0.766 | S | S | * | * | | | trans | -67 | 113 | 165.9 | 178.1 | 0 | 0 | 0 | 0 | 106.2 | S2 A6 | S2-V4 PolarHBondContact O-N 2.94Å; V4-A6 PolarHBondContact O-N 2.88Å |
| 5 | A | 61.5 | Low | 60.5 | Low | 79 Ų | 79 | 130.1 Ų | 130.1 | 65% | 0.653 | 77% | 0.767 | S | S | * | * | | | trans | -62.7 | 107 | 169.6 | 0 | 0 | 0 | 0 | 0 | 107.2 | Q3 E7 | Q3-A5 PolarHBondContact O-N 3.21Å; A5-E7 PolarHBondContact O-N 2.92Å |
| 6 | A | 61.8 | Low | 60.9 | Low | 94 Ų | 94 | 133.5 Ų | 133.5 | 78% | 0.777 | 77% | 0.769 | S | S | * | * | | | trans | -70.2 | 88.7 | 166.7 | 0 | 0 | 0 | 0 | 0 | 106.9 | V4 S8 | V4-A6 PolarHBondContact O-N 2.88Å; A6-S8 PolarHBondContact O-N 3.02Å |
| 7 | E | 60.1 | Low | 61.3 | Low | 178 Ų | 178 | 133.3 Ų | 133.3 | 83% | 0.832 | 77% | 0.77 | S | S | * | * | | | trans | -63 | 94.5 | 161.9 | -74.1 | 179.3 | 134 | 0 | 0 | 106.7 | A5 T9 | A5-E7 PolarHBondContact O-N 2.92Å; E7-T9 PolarHBondContact O-N 3.18Å |
| 8 | S | 57.8 | Low | 61.6 | Low | 100 Ų | 100 | 129.5 Ų | 129.5 | 70% | 0.699 | 77% | 0.765 | S | S | * | * | | | trans | -68.5 | 85.9 | 173.7 | -175.5 | 0 | 0 | 0 | 0 | 108.2 | A6 A10 | A6-S8 PolarHBondContact O-N 3.02Å; S8-A10 PolarHBondContact O-N 3.23Å; S8-A10 WeakPolarHBondContact OG-CB 3.21Å |
| 9 | T | 61.2 | Low | 62.1 | Low | 106 Ų | 106 | 130.2 Ų | 130.2 | 65% | 0.65 | 76% | 0.764 | S | S | * | * | | | trans | -74.1 | 44.6 | 161 | -54.4 | 0 | 0 | 0 | 0 | 109.2 | E7 G11 L12 | E7-T9 PolarHBondContact O-N 3.18Å; T9-G11 PolarHBondContact O-N 3.2Å; T9-L12 HydrophobicContact CG2-CB 4.38Å; T9-L12 HydrophobicContact CG2-CD1 3.57Å; T9-L12 HydrophobicContact CG2-CG 3.85Å |
| 10 | A | 63.8 | Low | 62.5 | Low | 90 Ų | 90 | 129.5 Ų | 129.5 | 74% | 0.744 | 76% | 0.757 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.8 | 55 | 177.7 | 0 | 0 | 0 | 0 | 0 | 110.1 | S8 | S8-A10 PolarHBondContact O-N 3.23Å; S8-A10 WeakPolarHBondContact OG-CB 3.21Å |
| 11 | G | 60.8 | Low | 62.8 | Low | 65 Ų | 65 | 129.9 Ų | 129.9 | 67% | 0.67 | 76% | 0.755 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -166.4 | 4.1 | -179.2 | 0 | 0 | 0 | 0 | 0 | 116.1 | T9 D13 | T9-G11 PolarHBondContact O-N 3.2Å; G11-D13 PolarHBondContact O-N 2.88Å |
| 12 | L | 63.3 | Low | 64.1 | Low | 111 Ų | 111 | 126.1 Ų | 126.1 | 58% | 0.581 | 73% | 0.732 | S | S | * | * | | | trans | -89.9 | 61.4 | 172.4 | -63.9 | -178.7 | 0 | 0 | 0 | 110.1 | T9 Q14 | T9-L12 HydrophobicContact CG2-CB 4.38Å; T9-L12 HydrophobicContact CG2-CD1 3.57Å; T9-L12 HydrophobicContact CG2-CG 3.85Å; L12-Q14 HydrophobicContact CB-CG 4.2Å; L12-Q14 HydrophobicContact CD2-CG 4.1Å; L12-Q14 PolarHBondContact O-N 2.76Å |
| 13 | D | 65.7 | Low | 64.7 | Low | 159 Ų | 159 | 125.9 Ų | 125.9 | 85% | 0.85 | 73% | 0.73 | S | S | * | * | | | trans | -71.6 | 66.2 | 152.8 | -83.7 | -17.3 | 0 | 0 | 0 | 107.5 | G11 Q15 | G11-D13 PolarHBondContact O-N 2.88Å; D13-Q15 PolarHBondContact O-N 2.95Å |
| 14 | Q | 66.9 | Low | 65.3 | Low | 126 Ų | 126 | 122 Ų | 122 | 59% | 0.589 | 72% | 0.724 | S | S | * | * | | | trans | -77.4 | 79.9 | 170.4 | -70.9 | -174.9 | -25.2 | 0 | 0 | 107 | L12 F16 | L12-Q14 HydrophobicContact CB-CG 4.2Å; L12-Q14 HydrophobicContact CD2-CG 4.1Å; L12-Q14 PolarHBondContact O-N 2.76Å; Q14-F16 PolarHBondContact O-N 2.96Å |
| 15 | Q | 71.8 | Confident | 65.5 | Low | 167 Ų | 167 | 121.6 Ų | 121.6 | 78% | 0.78 | 72% | 0.717 | S | S | * | * | | | trans | -63.8 | 103.2 | 165.5 | -61.5 | -165.8 | -53.2 | 0 | 0 | 106.6 | D13 V17 | D13-Q15 PolarHBondContact O-N 2.95Å; Q15-V17 PolarHBondContact O-N 2.87Å |
| 16 | F | 67.3 | Low | 65.6 | Low | 184 Ų | 184 | 124.1 Ų | 124.1 | 81% | 0.807 | 72% | 0.719 | S | S | * | * | | | trans | -64.6 | 82.6 | 166.5 | -77.9 | -91.1 | 0 | 0 | 0 | 107.3 | Q14 G18 | Q14-F16 PolarHBondContact O-N 2.96Å; F16-G18 PolarHBondContact O-N 2.82Å |
| 17 | V | 67.6 | Low | 65.7 | Low | 130 Ų | 130 | 127 Ų | 127 | 79% | 0.788 | 72% | 0.717 | S | S | * | * | | | trans | -61.2 | 112.1 | 166.8 | -179.4 | 0 | 0 | 0 | 0 | 104.9 | Q15 L19 | Q15-V17 PolarHBondContact O-N 2.87Å; V17-L19 PolarHBondContact O-N 3.03Å |
| 18 | G | 66.6 | Low | 65.9 | Low | 65 Ų | 65 | 125.3 Ų | 125.3 | 67% | 0.67 | 71% | 0.713 | S | S | * | * | | | trans | -34.9 | 120.7 | -163.3 | 0 | 0 | 0 | 0 | 0 | 112.8 | F16 D20 | F16-G18 PolarHBondContact O-N 2.82Å; G18-D20 VanDerWaalsContact C-N 3.27Å; G18-D20 PolarHBondContact O-N 3.23Å |
| 19 | L | 70.8 | Confident | 65.8 | Low | 142 Ų | 142 | 123.7 Ų | 123.7 | 74% | 0.743 | 71% | 0.713 | S | S | * | * | | | trans | -61.7 | 96.8 | 169.5 | -178.9 | 65.1 | 0 | 0 | 0 | 106.8 | V17 L21 | V17-L19 PolarHBondContact O-N 3.03Å; L19-L21 PolarHBondContact O-N 2.81Å; L19-L21 HydrophobicContact CG-CG 4.02Å; L19-L21 HydrophobicContact CD2-CG 4.1Å; L19-L21 HydrophobicContact CD2-CD2 3.74Å; L19-L21 HydrophobicContact CG-CD2 3.87Å |
| 20 | D | 70.3 | Confident | 65.6 | Low | 116 Ų | 116 | 122.3 Ų | 122.3 | 62% | 0.62 | 72% | 0.72 | S | S | * | * | | | trans | -69.2 | 88 | 172.2 | -175.1 | 30.6 | 0 | 0 | 0 | 106.9 | G18 K22 | G18-D20 VanDerWaalsContact C-N 3.27Å; G18-D20 PolarHBondContact O-N 3.23Å; D20-K22 PolarHBondContact O-N 2.84Å; D20-K22 WeakPolarHBondContact OD2-CE 3.13Å; D20-K22 WeakPolarHBondContact OD2-CG 3.45Å |
| 21 | L | 69 | Low | 65.4 | Low | 138 Ų | 138 | 121.2 Ų | 121.2 | 72% | 0.723 | 72% | 0.717 | S | S | * | * | | | trans | -69.7 | 76.4 | 165.5 | -65.2 | 174.4 | 0 | 0 | 0 | 106.3 | L19 S23 | L19-L21 PolarHBondContact O-N 2.81Å; L19-L21 HydrophobicContact CG-CG 4.02Å; L19-L21 HydrophobicContact CD2-CG 4.1Å; L19-L21 HydrophobicContact CD2-CD2 3.74Å; L19-L21 HydrophobicContact CG-CD2 3.87Å; L21-S23 VanDerWaalsContact C-N 3.32Å; L21-S23 PolarHBondContact O-N 2.82Å |
| 22 | K | 71.4 | Confident | 65.2 | Low | 169 Ų | 169 | 124.2 Ų | 124.2 | 74% | 0.735 | 72% | 0.717 | S | S | * | * | | | trans | -45.6 | 108.2 | 160.3 | -70.3 | -98.7 | 178.6 | 175.5 | 0 | 104.6 | D20 S24 | D20-K22 PolarHBondContact O-N 2.84Å; D20-K22 WeakPolarHBondContact OD2-CE 3.13Å; D20-K22 WeakPolarHBondContact OD2-CG 3.45Å; K22-S24 PolarHBondContact O-N 2.86Å |
| 23 | S | 65.6 | Low | 64.9 | Low | 113 Ų | 113 | 125.3 Ų | 125.3 | 79% | 0.79 | 73% | 0.729 | S | S | * | * | | | trans | -46.3 | 113.8 | 174.9 | 173.1 | 0 | 0 | 0 | 0 | 105.5 | L21 D25 | L21-S23 VanDerWaalsContact C-N 3.32Å; L21-S23 PolarHBondContact O-N 2.82Å; S23-D25 VanDerWaalsContact C-N 3.34Å; S23-D25 PolarHBondContact O-N 2.87Å |
| 24 | S | 68.8 | Low | 64.6 | Low | 103 Ų | 103 | 125.5 Ų | 125.5 | 72% | 0.72 | 73% | 0.725 | S | S | * | * | | | trans | -56.5 | 110.8 | 173.2 | -179 | 0 | 0 | 0 | 0 | 103.9 | K22 N26 | K22-S24 PolarHBondContact O-N 2.86Å; S24-N26 PolarHBondContact O-N 2.9Å |
| 25 | D | 64.2 | Low | 64.5 | Low | 118 Ų | 118 | 123.8 Ų | 123.8 | 63% | 0.631 | 73% | 0.727 | S | S | * | * | | | trans | -59.6 | 94.2 | 169.6 | -168.4 | 21.7 | 0 | 0 | 0 | 104.3 | S23 Q27 | S23-D25 VanDerWaalsContact C-N 3.34Å; S23-D25 PolarHBondContact O-N 2.87Å; D25-Q27 HydrophobicContact CB-CG 4.44Å; D25-Q27 PolarHBondContact O-N 2.7Å; D25-Q27 PolarHBondContact OD2-NE2 2.71Å |
| 26 | N | 63.6 | Low | 63.8 | Low | 132 Ų | 132 | 122.7 Ų | 122.7 | 71% | 0.706 | 73% | 0.725 | S | S | * | * | | | trans | -70.8 | 88.5 | 177.1 | -177.3 | 26.2 | 0 | 0 | 0 | 103.3 | S24 N28 | S24-N26 PolarHBondContact O-N 2.9Å; N26-N28 PolarHBondContact O-N 2.78Å |
| 27 | Q | 64.2 | Low | 63.3 | Low | 155 Ų | 155 | 120.2 Ų | 120.2 | 72% | 0.724 | 72% | 0.719 | S | S | * | * | | | trans | -69.5 | 54.3 | 174.5 | -60.4 | -126.1 | -49.2 | 0 | 0 | 109 | D25 G29 | D25-Q27 HydrophobicContact CB-CG 4.44Å; D25-Q27 PolarHBondContact O-N 2.7Å; D25-Q27 PolarHBondContact OD2-NE2 2.71Å; Q27-G29 PolarHBondContact O-N 2.95Å |
| 28 | N | 62.9 | Low | 63 | Low | 142 Ų | 142 | 122.2 Ų | 122.2 | 76% | 0.759 | 72% | 0.72 | S | S | * | * | | | trans | -74.4 | 54.8 | 152.5 | -170 | 42.8 | 0 | 0 | 0 | 108.4 | N26 | N26-N28 PolarHBondContact O-N 2.78Š|
| 29 | G | 56.8 | Low | 62.7 | Low | 67 Ų | 67 | 126.2 Ų | 126.2 | 69% | 0.691 | 72% | 0.719 | S | S | * | * | | | trans | -121.4 | 43.8 | 170.2 | 0 | 0 | 0 | 0 | 0 | 108 | Q27 G31 | Q27-G29 PolarHBondContact O-N 2.95Å; G29-G31 PolarHBondContact O-N 2.94Å; G29-G31 VanDerWaalsContact O-N 3.14Å |
| 30 | G | 56.8 | Low | 62.1 | Low | 77 Ų | 77 | 124.8 Ų | 124.8 | 79% | 0.794 | 72% | 0.716 | S | S | * | * | | | trans | -60.8 | 113 | 171.6 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 31 | G | 59.4 | Low | 61.5 | Low | 66 Ų | 66 | 131.4 Ų | 131.4 | 68% | 0.68 | 74% | 0.74 | S | S | * | * | | | trans | 87.2 | 88.3 | 158.3 | 0 | 0 | 0 | 0 | 0 | 115.7 | G29 | G29-G31 PolarHBondContact O-N 2.94Å; G29-G31 VanDerWaalsContact O-N 3.14Å |
| 32 | N | 55.9 | Low | 61.1 | Low | 128 Ų | 128 | 131.1 Ų | 131.1 | 68% | 0.684 | 74% | 0.74 | S | S | * | * | | | | -156.8 | 107.9 | 101.2 | -121.9 | 5.9 | 0 | 0 | 0 | 109.3 | E34 | N32-E34 HydrophobicContact CB-CG 4.21Å; N32-E34 PolarHBondContact ND2-OE1 2.83Å; N32-E34 PolarHBondContact O-N 3.34Å |
| 33 | T | 57.3 | Low | 60.6 | Low | 134 Ų | 134 | 129.1 Ų | 129.1 | 82% | 0.822 | 74% | 0.741 | S | S | * | * | | | trans | -69.2 | 72.8 | 166.4 | -39 | 0 | 0 | 0 | 0 | 108 | S35 | T33-S35 PolarHBondContact O-N 3.14Š|
| 34 | E | 60.2 | Low | 60.3 | Low | 163 Ų | 163 | 130 Ų | 130 | 76% | 0.762 | 74% | 0.738 | S | S | * | * | | | trans | -94.4 | 55.5 | 165.5 | -65.3 | -167.7 | -141 | 0 | 0 | 108.4 | N32 | N32-E34 HydrophobicContact CB-CG 4.21Å; N32-E34 PolarHBondContact ND2-OE1 2.83Å; N32-E34 PolarHBondContact O-N 3.34Å |
| 35 | S | 63.9 | Low | 59.8 | Low | 90 Ų | 90 | 131.6 Ų | 131.6 | 63% | 0.629 | 74% | 0.739 | S | S | * | * | | | trans | -100.3 | 136.3 | 158.6 | -161.2 | 0 | 0 | 0 | 0 | 106 | T33 | T33-S35 PolarHBondContact O-N 3.14Š|
| 36 | I | 56.8 | Low | 59.5 | Low | 145 Ų | 145 | 132.4 Ų | 132.4 | 74% | 0.744 | 75% | 0.746 | S | S | * | * | | | trans | 80.4 | 99.4 | -171.4 | -38 | 164.5 | 0 | 0 | 0 | 109.3 | | |
| 37 | L | 58.2 | Low | 59.2 | Low | 131 Ų | 131 | 132.5 Ų | 132.5 | 69% | 0.686 | 75% | 0.748 | S | S | * | * | | | | -157.9 | 88.5 | 70.1 | -71.1 | 161.7 | 0 | 0 | 0 | 110.2 | F39 | L37-F39 HydrophobicContact CB-CD2 3.98Å; L37-F39 HydrophobicContact CD2-CD2 3.38Å; L37-F39 HydrophobicContact CD2-CE2 3.23Å; L37-F39 HydrophobicContact CG-CD2 4.21Å; L37-F39 HydrophobicContact CG-CE2 4.47Å; L37-F39 PolarHBondContact O-N 2.78Å |
| 38 | H | 59.8 | Low | 58.9 | Low | 172 Ų | 172 | 130.9 Ų | 130.9 | 80% | 0.796 | 75% | 0.75 | S | S | * | * | | | trans | -68.2 | 82.8 | 153.9 | 173.4 | -103.8 | 0 | 0 | 0 | 107.7 | | |
| 39 | F | 60.8 | Low | 58.6 | Low | 150 Ų | 150 | 130 Ų | 130 | 66% | 0.658 | 75% | 0.749 | S | S | * | * | | | trans | -112.2 | 94 | 165 | -82.9 | -62.7 | 0 | 0 | 0 | 108.6 | L37 F41 | L37-F39 HydrophobicContact CB-CD2 3.98Å; L37-F39 HydrophobicContact CD2-CD2 3.38Å; L37-F39 HydrophobicContact CD2-CE2 3.23Å; L37-F39 HydrophobicContact CG-CD2 4.21Å; L37-F39 HydrophobicContact CG-CE2 4.47Å; L37-F39 PolarHBondContact O-N 2.78Å; F39-F41 HydrophobicContact CD1-CE2 4.09Å |
| 40 | V | 59.2 | Low | 58.7 | Low | 111 Ų | 111 | 135.3 Ų | 135.3 | 67% | 0.673 | 75% | 0.754 | S | S | * | * | | | trans | -80.9 | 115.6 | 162 | 178 | 0 | 0 | 0 | 0 | 107 | | |
| 41 | F | 56.5 | Low | 58.9 | Low | 256 Ų | 256 | 140.5 Ų | 140.5 | 100% | 1.123 | 75% | 0.751 | S | S | * | * | | | trans | -128.6 | 0 | 155.1 | -74.3 | -69.5 | 0 | 0 | 0 | 108 | F39 | F39-F41 HydrophobicContact CD1-CE2 4.09Š|