| 1 | M | 66.5 | Low | 72.3 | Confident | 233 Ų | 233 | 147.6 Ų | 147.6 | 100% | 1.148 | 82% | 0.821 | S | S | * | * | | | | 0 | 128.4 | 0 | -72 | 178.3 | 150.3 | 0 | 0 | 107.7 | L3 | M1-L3 PolarHBondContact O-N 3.18Š|
| 2 | P | 70.1 | Confident | 71.5 | Confident | 125 Ų | 125 | 150.4 Ų | 150.4 | 81% | 0.812 | 81% | 0.81 | S | S | * | * | | | trans | -74.3 | 125.6 | 178.8 | 30 | -28.2 | 0 | 0 | 0 | 108.8 | T4 | P2-T4 PolarHBondContact O-N 3.43Š|
| 3 | L | 71.4 | Confident | 71.9 | Confident | 174 Ų | 174 | 147.8 Ų | 147.8 | 91% | 0.911 | 80% | 0.802 | S | S | * | * | | | trans | -73.7 | 102.4 | 172 | -73.4 | 157 | 0 | 0 | 0 | 107.2 | M1 P5 | M1-L3 PolarHBondContact O-N 3.18Å; L3-P5 WeakPolarHBondContact O-CD 3.39Å |
| 4 | T | 74.1 | Confident | 71.2 | Confident | 117 Ų | 117 | 147.4 Ų | 147.4 | 72% | 0.718 | 80% | 0.798 | S | S | * | * | | | trans | -64.7 | 121.4 | 170.5 | 38.6 | 0 | 0 | 0 | 0 | 108.7 | P2 T6 | P2-T4 PolarHBondContact O-N 3.43Å; T4-T6 PolarHBondContact O-N 3.14Å; T4-T6 VanDerWaalsContact O-N 3.14Å |
| 5 | P | 66.9 | Low | 71.2 | Confident | 114 Ų | 114 | 151.1 Ų | 151.1 | 74% | 0.74 | 80% | 0.796 | S | S | * | * | | | trans | -68.3 | 114.8 | 176.7 | 26.4 | -31.3 | 0 | 0 | 0 | 109 | L3 V7 | L3-P5 WeakPolarHBondContact O-CD 3.39Å; P5-V7 PolarHBondContact O-N 3.14Å; P5-V7 VanDerWaalsContact O-N 3.07Å |
| 6 | T | 71.4 | Confident | 70.5 | Confident | 121 Ų | 121 | 144.8 Ų | 144.8 | 74% | 0.742 | 78% | 0.778 | S | S | * | * | | | trans | -68.9 | 103.2 | 172.7 | -60.8 | 0 | 0 | 0 | 0 | 108.6 | T4 Q8 | T4-T6 PolarHBondContact O-N 3.14Å; T4-T6 VanDerWaalsContact O-N 3.14Å; T6-Q8 HydrophobicContact CG2-CG 4.31Å; T6-Q8 PolarHBondContact O-N 3.47Å |
| 7 | V | 72 | Confident | 69.8 | Low | 132 Ų | 132 | 144.1 Ų | 144.1 | 80% | 0.8 | 78% | 0.783 | S | S | * | * | | | trans | -78.4 | 104.1 | 170.5 | -178.3 | 0 | 0 | 0 | 0 | 107.6 | P5 G9 | P5-V7 PolarHBondContact O-N 3.14Å; P5-V7 VanDerWaalsContact O-N 3.07Å; V7-G9 VanDerWaalsContact O-N 3.14Å; V7-G9 PolarHBondContact O-N 3.07Å |
| 8 | Q | 75.9 | Confident | 69.3 | Low | 175 Ų | 175 | 142.8 Ų | 142.8 | 82% | 0.818 | 78% | 0.776 | S | S | * | * | | | trans | -73.8 | 101.6 | 169.1 | -69.5 | -179.7 | -4.6 | 0 | 0 | 107.6 | T6 F10 | T6-Q8 HydrophobicContact CG2-CG 4.31Å; T6-Q8 PolarHBondContact O-N 3.47Å; Q8-F10 PolarHBondContact O-N 3.41Å |
| 9 | G | 74.8 | Confident | 68.7 | Low | 66 Ų | 66 | 140.2 Ų | 140.2 | 68% | 0.68 | 77% | 0.765 | S | S | * | * | P | Polyproline II helix | trans | -59 | 132.3 | 175.6 | 0 | 0 | 0 | 0 | 0 | 110.3 | V7 Q11 | V7-G9 VanDerWaalsContact O-N 3.14Å; V7-G9 PolarHBondContact O-N 3.07Å; G9-Q11 PolarHBondContact O-N 3.24Å |
| 10 | F | 76.1 | Confident | 68 | Low | 184 Ų | 184 | 141.1 Ų | 141.1 | 81% | 0.807 | 76% | 0.763 | S | S | * | * | P | Polyproline II helix | trans | -78.4 | 119.1 | 173.5 | -172.6 | -100.9 | 0 | 0 | 0 | 109.2 | Q8 W12 | Q8-F10 PolarHBondContact O-N 3.41Å; F10-W12 HydrophobicContact CD1-CB 4.3Å; F10-W12 HydrophobicContact CE1-CB 4.01Å |
| 11 | Q | 76 | Confident | 67.4 | Low | 183 Ų | 183 | 138.7 Ų | 138.7 | 86% | 0.855 | 75% | 0.754 | S | S | * | * | P | Polyproline II helix | trans | -89.9 | 118.7 | 171.2 | -74.8 | -158.6 | -23 | 0 | 0 | 109.7 | G9 | G9-Q11 PolarHBondContact O-N 3.24Š|
| 12 | W | 63.2 | Low | 66.6 | Low | 181 Ų | 181 | 130.6 Ų | 130.6 | 69% | 0.686 | 72% | 0.72 | S | S | * | * | | | trans | -109.1 | 146.4 | 167.5 | 59.2 | -95.7 | 0 | 0 | 0 | 109.8 | F10 L14 | F10-W12 HydrophobicContact CD1-CB 4.3Å; F10-W12 HydrophobicContact CE1-CB 4.01Å; W12-L14 HydrophobicContact CE3-CD1 4.48Å; W12-L14 HydrophobicContact CZ3-CG 3.51Å; W12-L14 VanDerWaalsContact CZ3-CD1 3.45Å; W12-L14 HydrophobicContact CZ3-CD1 3.45Å; W12-L14 HydrophobicContact CZ3-CB 4.1Å; W12-L14 HydrophobicContact CH2-CG 4.43Å; W12-L14 HydrophobicContact CH2-CD1 3.92Å; W12-L14 HydrophobicContact CE3-CG 4.11Å |
| 13 | T | 76.6 | Confident | 66.1 | Low | 116 Ų | 116 | 130.5 Ų | 130.5 | 71% | 0.712 | 72% | 0.719 | S | S | * | * | | | trans | -120.9 | 121.2 | 173.9 | -50.7 | 0 | 0 | 0 | 0 | 108 | R15 | T13-R15 PolarHBondContact O-N 3.07Š|
| 14 | L | 61.7 | Low | 65.6 | Low | 143 Ų | 143 | 131.8 Ų | 131.8 | 75% | 0.749 | 72% | 0.718 | S | S | * | * | | | trans | -69.5 | 101 | 166.6 | -90.4 | 160.1 | 0 | 0 | 0 | 107.6 | W12 G16 | W12-L14 HydrophobicContact CE3-CD1 4.48Å; W12-L14 HydrophobicContact CZ3-CG 3.51Å; W12-L14 VanDerWaalsContact CZ3-CD1 3.45Å; W12-L14 HydrophobicContact CZ3-CD1 3.45Å; W12-L14 HydrophobicContact CZ3-CB 4.1Å; W12-L14 HydrophobicContact CH2-CG 4.43Å; W12-L14 HydrophobicContact CH2-CD1 3.92Å; W12-L14 HydrophobicContact CE3-CG 4.11Å; L14-G16 PolarHBondContact O-N 3.43Å |
| 15 | R | 71.4 | Confident | 65 | Low | 203 Ų | 203 | 127.9 Ų | 127.9 | 77% | 0.766 | 70% | 0.701 | S | S | * | * | | | trans | -77.2 | 115.8 | 165.8 | -64.5 | -175.1 | -175.1 | -179.5 | 1.4 | 106.6 | T13 | T13-R15 PolarHBondContact O-N 3.07Š|
| 16 | G | 59.7 | Low | 64.7 | Low | 49 Ų | 49 | 126.9 Ų | 126.9 | 51% | 0.505 | 70% | 0.702 | S | S | . | * | | | trans | -59.3 | 167.9 | 171.3 | 0 | 0 | 0 | 0 | 0 | 111.1 | L14 D18 | L14-G16 PolarHBondContact O-N 3.43Å; G16-D18 PolarHBondContact O-N 2.95Å |
| 17 | P | 59.1 | Low | 64 | Low | 133 Ų | 133 | 124.6 Ų | 124.6 | 86% | 0.864 | 69% | 0.69 | S | S | * | * | S | Bend | trans | -62.6 | -0.1 | -176.9 | 26 | -34.3 | 0 | 0 | 0 | 115.2 | | |
| 18 | D | 60.2 | Low | 63.4 | Low | 122 Ų | 122 | 130 Ų | 130 | 65% | 0.652 | 70% | 0.695 | S | S | * | * | | | trans | -105 | 57.8 | -178.9 | -94.8 | -79.1 | 0 | 0 | 0 | 112.2 | G16 | G16-D18 PolarHBondContact O-N 2.95Š|
| 19 | V | 58.5 | Low | 62.7 | Low | 93 Ų | 93 | 125.3 Ų | 125.3 | 56% | 0.564 | 69% | 0.686 | S | S | * | * | S | Bend | trans | -137.9 | 89.9 | 153.5 | 112.5 | 0 | 0 | 0 | 0 | 107.9 | | |
| 20 | E | 53.4 | Low | 62 | Low | 157 Ų | 157 | 126.7 Ų | 126.7 | 73% | 0.734 | 69% | 0.692 | S | S | * | * | | | trans | 161.3 | 62.6 | 147.8 | -79.5 | -44 | 99.5 | 0 | 0 | 106.2 | S22 | E20-S22 PolarHBondContact O-N 3.42Š|
| 21 | T | 56.2 | Low | 61.2 | Low | 92 Ų | 92 | 123.2 Ų | 123.2 | 56% | 0.564 | 69% | 0.69 | S | S | * | * | | | trans | -68.6 | 92.8 | 156.6 | 54.9 | 0 | 0 | 0 | 0 | 106.3 | P27 | T21-P27 HydrophobicContact CG2-CB 4.4Å; T21-P27 HydrophobicContact CG2-CG 4.05Å |
| 22 | S | 50.8 | Low | 60.4 | Low | 63 Ų | 63 | 122.9 Ų | 122.9 | 44% | 0.441 | 69% | 0.688 | S | S | . | * | B | Isolated β-bridge | trans | -48.8 | 131.3 | 168.1 | 170.2 | 0 | 0 | 0 | 0 | 109 | E20 F24 G25 | E20-S22 PolarHBondContact O-N 3.42Å; S22-F24 PolarHBondContact O-N 2.87Å; S22-F24 PolarHBondContact OG-N 3.07Å; S22-G25 PolarHBondContact O-N 3.18Å |
| 23 | P | 58 | Low | 59.7 | Low | 122 Ų | 122 | 117.4 Ų | 117.4 | 79% | 0.792 | 69% | 0.688 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.7 | -5.8 | 179.9 | 25.2 | -32.1 | 0 | 0 | 0 | 113.3 | | |
| 24 | F | 62.5 | Low | 58.9 | Low | 201 Ų | 201 | 118.7 Ų | 118.7 | 88% | 0.882 | 70% | 0.696 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -127.3 | 13.6 | 176.6 | -70.8 | -76.7 | 0 | 0 | 0 | 114.6 | S22 | S22-F24 PolarHBondContact O-N 2.87Å; S22-F24 PolarHBondContact OG-N 3.07Å |
| 25 | G | 60.3 | Low | 58.7 | Low | 35 Ų | 35 | 114.7 Ų | 114.7 | 36% | 0.361 | 69% | 0.689 | S | S | . | * | B | Isolated β-bridge | trans | -158.1 | 124.1 | 179.5 | 0 | 0 | 0 | 0 | 0 | 112.2 | S22 | S22-G25 PolarHBondContact O-N 3.18Å |
| 26 | A | 61.8 | Low | 58.1 | Low | 93 Ų | 93 | 116 Ų | 116 | 77% | 0.769 | 69% | 0.694 | S | S | * | * | | | trans | -50.3 | 137.7 | 174.8 | 0 | 0 | 0 | 0 | 0 | 110.6 | R28 | A26-R28 PolarHBondContact O-N 2.94Å; A26-R28 VanDerWaalsContact O-N 3.07Å |
| 27 | P | 56.4 | Low | 58 | Low | 74 Ų | 74 | 121.3 Ų | 121.3 | 48% | 0.481 | 71% | 0.705 | S | S | . | * | | | trans | -55.7 | 121.4 | 178.3 | 22.5 | -31.6 | 0 | 0 | 0 | 108.1 | T21 A29 | T21-P27 HydrophobicContact CG2-CB 4.4Å; T21-P27 HydrophobicContact CG2-CG 4.05Å; P27-A29 VanDerWaalsContact C-N 3.29Å; P27-A29 PolarHBondContact O-N 2.95Å |
| 28 | R | 58 | Low | 57.9 | Low | 245 Ų | 245 | 123.7 Ų | 123.7 | 93% | 0.925 | 71% | 0.705 | S | S | * | * | | | trans | -70.9 | 96.6 | 175.6 | -171.5 | 171.7 | -171.5 | 155 | 1.5 | 106.1 | A26 A30 | A26-R28 PolarHBondContact O-N 2.94Å; A26-R28 VanDerWaalsContact O-N 3.07Å; R28-A30 PolarHBondContact O-N 2.86Å |
| 29 | A | 62.6 | Low | 57.8 | Low | 76 Ų | 76 | 124.6 Ų | 124.6 | 63% | 0.628 | 71% | 0.705 | S | S | * | * | | | trans | -47.3 | 115.5 | 167.3 | 0 | 0 | 0 | 0 | 0 | 106.7 | P27 S31 | P27-A29 VanDerWaalsContact C-N 3.29Å; P27-A29 PolarHBondContact O-N 2.95Å; A29-S31 PolarHBondContact O-N 2.78Å |
| 30 | A | 59.4 | Low | 58 | Low | 96 Ų | 96 | 127.3 Ų | 127.3 | 79% | 0.793 | 72% | 0.716 | S | S | * | * | | | trans | -65 | 90.9 | 164.7 | 0 | 0 | 0 | 0 | 0 | 104.6 | R28 H32 | R28-A30 PolarHBondContact O-N 2.86Å; A30-H32 PolarHBondContact O-N 2.79Å |
| 31 | S | 59.3 | Low | 58.5 | Low | 111 Ų | 111 | 130.4 Ų | 130.4 | 78% | 0.776 | 72% | 0.721 | S | S | * | * | | | trans | -50.9 | 108.4 | 173.4 | -62.4 | 0 | 0 | 0 | 0 | 106.2 | A29 G33 | A29-S31 PolarHBondContact O-N 2.78Å; S31-G33 PolarHBondContact O-N 2.85Å |
| 32 | H | 58.9 | Low | 58.7 | Low | 175 Ų | 175 | 132.1 Ų | 132.1 | 81% | 0.81 | 73% | 0.727 | S | S | * | * | | | trans | -63.5 | 95 | 168.6 | -147.9 | 77.1 | 0 | 0 | 0 | 104.3 | A30 V34 | A30-H32 PolarHBondContact O-N 2.79Å; H32-V34 PolarHBondContact O-N 2.77Å |
| 33 | G | 49.7 | Very low | 59.4 | Low | 67 Ų | 67 | 134.7 Ų | 134.7 | 69% | 0.691 | 74% | 0.742 | S | S | * | * | | | trans | -64.2 | 88.8 | 174.7 | 0 | 0 | 0 | 0 | 0 | 107.3 | S31 G35 | S31-G33 PolarHBondContact O-N 2.85Å; G33-G35 PolarHBondContact O-N 2.78Å |
| 34 | V | 58.8 | Low | 59.5 | Low | 142 Ų | 142 | 134.4 Ų | 134.4 | 86% | 0.861 | 74% | 0.738 | S | S | * | * | | | trans | -64 | 79.4 | 161.5 | 176.1 | 0 | 0 | 0 | 0 | 105.7 | H32 | H32-V34 PolarHBondContact O-N 2.77Š|
| 35 | G | 56.8 | Low | 59.3 | Low | 60 Ų | 60 | 133.9 Ų | 133.9 | 62% | 0.619 | 74% | 0.738 | S | S | * | * | | | trans | -159.1 | 53.5 | -162.6 | 0 | 0 | 0 | 0 | 0 | 111.2 | G33 | G33-G35 PolarHBondContact O-N 2.78Š|
| 36 | R | 59.3 | Low | 58.9 | Low | 231 Ų | 231 | 144.3 Ų | 144.3 | 87% | 0.872 | 78% | 0.781 | S | S | * | * | | | trans | 171.4 | 102.6 | 137.8 | 55.2 | -156.8 | 179.1 | 178.4 | 0.1 | 109.3 | Q38 | R36-Q38 PolarHBondContact O-N 3.01Š|
| 37 | H | 57.9 | Low | 58.7 | Low | 159 Ų | 159 | 146.9 Ų | 146.9 | 74% | 0.736 | 78% | 0.781 | S | S | * | * | | | trans | -0 | 92.7 | 140.8 | -159.9 | -111 | 0 | 0 | 0 | 113.7 | E39 | H37-E39 VanDerWaalsContact CE1-CG 3.47Å; H37-E39 WeakPolarHBondContact CE1-CG 3.47Å; H37-E39 IonicContact CE1-OE2 3.89Å; H37-E39 WeakPolarHBondContact ND1-CB 3.47Å; H37-E39 PolarHBondContact O-N 3.2Å; H37-E39 VanDerWaalsContact O-N 3.15Å |
| 38 | Q | 57 | Low | 58.9 | Low | 183 Ų | 183 | 150.7 Ų | 150.7 | 86% | 0.855 | 80% | 0.797 | S | S | * | * | | | trans | -77.8 | 89.8 | 155.3 | -158.7 | 95.2 | 67.8 | 0 | 0 | 103.8 | R36 L40 | R36-Q38 PolarHBondContact O-N 3.01Å; Q38-L40 PolarHBondContact O-N 3.06Å |
| 39 | E | 58.9 | Low | 58.9 | Low | 141 Ų | 141 | 145.5 Ų | 145.5 | 66% | 0.659 | 79% | 0.79 | S | S | * | * | | | trans | -61.2 | 95.1 | 168.6 | -159.1 | 170.2 | -174.9 | 0 | 0 | 106.2 | H37 R41 | H37-E39 VanDerWaalsContact CE1-CG 3.47Å; H37-E39 WeakPolarHBondContact CE1-CG 3.47Å; H37-E39 IonicContact CE1-OE2 3.89Å; H37-E39 WeakPolarHBondContact ND1-CB 3.47Å; H37-E39 PolarHBondContact O-N 3.2Å; H37-E39 VanDerWaalsContact O-N 3.15Å; E39-R41 VanDerWaalsContact C-N 3.33Å; E39-R41 PolarHBondContact O-N 2.83Å |
| 40 | L | 62.7 | Low | 58.7 | Low | 151 Ų | 151 | 149.6 Ų | 149.6 | 79% | 0.791 | 80% | 0.8 | S | S | * | * | | | trans | -67.8 | 102.5 | 165.4 | -155.3 | 85.2 | 0 | 0 | 0 | 103.9 | Q38 D42 | Q38-L40 PolarHBondContact O-N 3.06Å; L40-D42 PolarHBondContact O-N 3.15Å |
| 41 | R | 63.7 | Low | 58.7 | Low | 221 Ų | 221 | 152.9 Ų | 152.9 | 83% | 0.834 | 80% | 0.8 | S | S | * | * | | | trans | -55.8 | 127.8 | 169.7 | -82.8 | -174.6 | 176.7 | 173 | -2.7 | 107.3 | E39 | E39-R41 VanDerWaalsContact C-N 3.33Å; E39-R41 PolarHBondContact O-N 2.83Å |
| 42 | D | 60.4 | Low | 58.6 | Low | 128 Ų | 128 | 155.7 Ų | 155.7 | 68% | 0.684 | 80% | 0.802 | S | S | * | * | | | trans | -54.4 | 125.6 | 171.7 | -112.1 | -66.2 | 0 | 0 | 0 | 108.3 | L40 T44 | L40-D42 PolarHBondContact O-N 3.15Å; D42-T44 PolarHBondContact O-N 3.01Å |
| 43 | P | 64.1 | Low | 58.6 | Low | 117 Ų | 117 | 154.4 Ų | 154.4 | 76% | 0.76 | 80% | 0.801 | S | S | * | * | S | Bend | trans | -72.9 | 10.2 | 178.8 | 29.4 | -32.8 | 0 | 0 | 0 | 112.7 | | |
| 44 | T | 61.9 | Low | 59.3 | Low | 116 Ų | 116 | 161.1 Ų | 161.1 | 71% | 0.712 | 81% | 0.81 | S | S | * | * | | | trans | -111.4 | 40.9 | -175.5 | -39.5 | 0 | 0 | 0 | 0 | 111.7 | D42 | D42-T44 PolarHBondContact O-N 3.01Š|
| 45 | E | 56.6 | Low | 59.3 | Low | 191 Ų | 191 | 162.7 Ų | 162.7 | 89% | 0.893 | 81% | 0.805 | S | S | * | * | | | trans | -98.5 | 79.7 | 150.9 | -71.9 | -168.7 | 167.5 | 0 | 0 | 107.6 | | |
| 46 | M | 52.5 | Low | 59.5 | Low | 254 Ų | 254 | 172 Ų | 172 | 100% | 1.251 | 82% | 0.822 | S | S | * | * | | | trans | -105.1 | 0 | 150.1 | -86.5 | -148.3 | -54.1 | 0 | 0 | 108.1 | | |