| 1 | M | 39.8 | Very low | 55.1 | Low | 249 Ų | 249 | 144.7 Ų | 144.7 | 100% | 1.227 | 74% | 0.744 | S | S | * | * | | | | 0 | 106.6 | 0 | -64.4 | -178.6 | 162 | 0 | 0 | 106.7 | | |
| 2 | M | 51.8 | Low | 55.6 | Low | 176 Ų | 176 | 138.8 Ų | 138.8 | 87% | 0.867 | 74% | 0.744 | S | S | * | * | | | trans | -111.1 | 133.6 | -170 | -172.7 | 164.1 | 88.5 | 0 | 0 | 110 | | |
| 3 | L | 52.5 | Low | 55.4 | Low | 114 Ų | 114 | 139.2 Ų | 139.2 | 60% | 0.597 | 75% | 0.745 | S | S | * | * | | | trans | -66 | 138.7 | -178 | -104.5 | 84.2 | 0 | 0 | 0 | 112.5 | F5 | L3-F5 HydrophobicContact CB-CD2 3.82Å; L3-F5 HydrophobicContact CB-CE2 3.55Å; L3-F5 HydrophobicContact CB-CZ 4.3Å; L3-F5 HydrophobicContact CD2-CD2 4.25Å; L3-F5 HydrophobicContact CD2-CE1 4Å; L3-F5 HydrophobicContact CD2-CE2 3.35Å; L3-F5 HydrophobicContact CD2-CZ 3.2Å; L3-F5 HydrophobicContact CG-CE2 4.07Å; L3-F5 HydrophobicContact CG-CZ 4.36Å; L3-F5 PolarHBondContact O-N 3.5Å |
| 4 | P | 57.3 | Low | 54.9 | Low | 102 Ų | 102 | 137.1 Ų | 137.1 | 66% | 0.662 | 74% | 0.743 | S | S | * | * | | | trans | -91.1 | 82.4 | 175.5 | 35.6 | -30.6 | 0 | 0 | 0 | 111 | F6 | P4-F6 VanDerWaalsContact C-N 3.25Š|
| 5 | F | 59.3 | Low | 54.4 | Low | 143 Ų | 143 | 140.7 Ų | 140.7 | 63% | 0.627 | 74% | 0.742 | S | S | * | * | G | 310 helix | trans | -79.4 | -6.5 | 169.3 | -69 | -74.7 | 0 | 0 | 0 | 113.6 | L3 L7 S8 | L3-F5 HydrophobicContact CB-CD2 3.82Å; L3-F5 HydrophobicContact CB-CE2 3.55Å; L3-F5 HydrophobicContact CB-CZ 4.3Å; L3-F5 HydrophobicContact CD2-CD2 4.25Å; L3-F5 HydrophobicContact CD2-CE1 4Å; L3-F5 HydrophobicContact CD2-CE2 3.35Å; L3-F5 HydrophobicContact CD2-CZ 3.2Å; L3-F5 HydrophobicContact CG-CE2 4.07Å; L3-F5 HydrophobicContact CG-CZ 4.36Å; L3-F5 PolarHBondContact O-N 3.5Å; F5-L7 VanDerWaalsContact C-N 3.25Å; F5-L7 PolarHBondContact O-N 3.48Å; F5-S8 PolarHBondContact O-N 3.38Å |
| 6 | F | 58.3 | Low | 54.2 | Low | 157 Ų | 157 | 138.8 Ų | 138.8 | 69% | 0.689 | 74% | 0.737 | S | S | * | * | G | 310 helix | trans | -69.5 | -16.8 | -174.8 | -74.7 | -81 | 0 | 0 | 0 | 114.6 | P4 S8 I9 | P4-F6 VanDerWaalsContact C-N 3.25Å; F6-S8 VanDerWaalsContact C-N 3.33Å; F6-I9 HydrophobicContact CD1-CD1 4.42Å |
| 7 | L | 57.3 | Low | 53.6 | Low | 135 Ų | 135 | 137.4 Ų | 137.4 | 71% | 0.707 | 73% | 0.73 | S | S | * | * | G | 310 helix | trans | -76.5 | -19 | 179.8 | -72.3 | 168.8 | 0 | 0 | 0 | 113.5 | F5 I9 | F5-L7 VanDerWaalsContact C-N 3.25Å; F5-L7 PolarHBondContact O-N 3.48Å; L7-I9 VanDerWaalsContact C-N 3.27Å; L7-I9 PolarHBondContact O-N 2.74Å |
| 8 | S | 56.9 | Low | 53.8 | Low | 93 Ų | 93 | 136.4 Ų | 136.4 | 65% | 0.65 | 73% | 0.73 | S | S | * | * | G | 310 helix | trans | -75.6 | -13.1 | -179.6 | -56.3 | 0 | 0 | 0 | 0 | 113.8 | F5 F6 | F5-S8 PolarHBondContact O-N 3.38Å; F6-S8 VanDerWaalsContact C-N 3.33Å |
| 9 | I | 58.3 | Low | 53.8 | Low | 108 Ų | 108 | 134.3 Ų | 134.3 | 55% | 0.554 | 73% | 0.727 | S | S | * | * | G | 310 helix | trans | -85 | -19.9 | -174.8 | -55.4 | 169.9 | 0 | 0 | 0 | 112 | F6 L7 M11 | F6-I9 HydrophobicContact CD1-CD1 4.42Å; L7-I9 VanDerWaalsContact C-N 3.27Å; L7-I9 PolarHBondContact O-N 2.74Å; I9-M11 PolarHBondContact O-N 3.41Å |
| 10 | L | 55.9 | Low | 53.5 | Low | 154 Ų | 154 | 134.5 Ų | 134.5 | 81% | 0.806 | 73% | 0.726 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.9 | -16.2 | -177.1 | -103.8 | 115.3 | 0 | 0 | 0 | 114.8 | G12 | L10-G12 PolarHBondContact O-N 3.25Š|
| 11 | M | 59.2 | Low | 52.8 | Low | 161 Ų | 161 | 134.6 Ų | 134.6 | 79% | 0.793 | 73% | 0.726 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99.9 | 36.4 | -175.5 | -86.4 | -68.8 | -159.6 | 0 | 0 | 113.5 | I9 L13 | I9-M11 PolarHBondContact O-N 3.41Å; M11-L13 PolarHBondContact O-N 3.28Å |
| 12 | G | 60.8 | Low | 53.2 | Low | 73 Ų | 73 | 129 Ų | 129 | 75% | 0.753 | 70% | 0.702 | S | S | * | * | | | trans | 50.8 | 24.3 | 154.3 | 0 | 0 | 0 | 0 | 0 | 117.3 | L10 | L10-G12 PolarHBondContact O-N 3.25Š|
| 13 | L | 53.6 | Low | 53 | Low | 144 Ų | 144 | 127.1 Ų | 127.1 | 75% | 0.754 | 70% | 0.7 | S | S | * | * | | | trans | -73.3 | 131.4 | 170.8 | -73.3 | 165.6 | 0 | 0 | 0 | 106.5 | M11 W15 | M11-L13 PolarHBondContact O-N 3.28Å; L13-W15 PolarHBondContact O-N 3.09Å |
| 14 | P | 47.3 | Very low | 52.9 | Low | 111 Ų | 111 | 126.7 Ų | 126.7 | 72% | 0.721 | 71% | 0.707 | S | S | * | * | | | trans | -59.2 | 108.6 | 171 | 24.8 | -30.5 | 0 | 0 | 0 | 106.7 | V16 | P14-V16 PolarHBondContact O-N 2.81Š|
| 15 | W | 48.4 | Very low | 52.2 | Low | 190 Ų | 190 | 124.7 Ų | 124.7 | 72% | 0.72 | 71% | 0.705 | S | S | * | * | | | trans | -59.7 | 94.5 | 166.3 | -175 | -48.4 | 0 | 0 | 0 | 105.3 | L13 D17 | L13-W15 PolarHBondContact O-N 3.09Å; W15-D17 PolarHBondContact NE1-OD1 2.98Å; W15-D17 PolarHBondContact O-N 2.78Å; W15-D17 VanDerWaalsContact O-N 3.09Å |
| 16 | V | 51 | Low | 51.7 | Low | 110 Ų | 110 | 126.6 Ų | 126.6 | 67% | 0.667 | 72% | 0.721 | S | S | * | * | | | trans | -71 | 103.1 | 165.3 | 172.4 | 0 | 0 | 0 | 0 | 104.5 | P14 T18 | P14-V16 PolarHBondContact O-N 2.81Å; V16-T18 VanDerWaalsContact C-N 3.28Å; V16-T18 HydrophobicContact CG1-CG2 4.17Å; V16-T18 PolarHBondContact O-N 2.86Å |
| 17 | D | 44.2 | Very low | 50.9 | Low | 116 Ų | 116 | 124 Ų | 124 | 62% | 0.62 | 72% | 0.717 | S | S | * | * | | | trans | -60.7 | 94.3 | 168.9 | -77.9 | -57.1 | 0 | 0 | 0 | 108.2 | W15 S19 | W15-D17 PolarHBondContact NE1-OD1 2.98Å; W15-D17 PolarHBondContact O-N 2.78Å; W15-D17 VanDerWaalsContact O-N 3.09Å; D17-S19 PolarHBondContact O-N 3.06Å |
| 18 | T | 57.2 | Low | 50.4 | Low | 119 Ų | 119 | 127.5 Ų | 127.5 | 73% | 0.73 | 73% | 0.727 | S | S | * | * | | | trans | -80.8 | 60.8 | 158.7 | 59.9 | 0 | 0 | 0 | 0 | 108.1 | V16 I20 | V16-T18 VanDerWaalsContact C-N 3.28Å; V16-T18 HydrophobicContact CG1-CG2 4.17Å; V16-T18 PolarHBondContact O-N 2.86Å; T18-I20 PolarHBondContact O-N 2.85Å |
| 19 | S | 52.9 | Low | 49.5 | Very low | 97 Ų | 97 | 128.8 Ų | 128.8 | 68% | 0.678 | 73% | 0.727 | S | S | * | * | | | trans | -74.3 | 84.3 | 163.5 | 64.2 | 0 | 0 | 0 | 0 | 107.5 | D17 N21 | D17-S19 PolarHBondContact O-N 3.06Å; S19-N21 PolarHBondContact O-N 2.97Å |
| 20 | I | 47.4 | Very low | 48.6 | Very low | 138 Ų | 138 | 130.8 Ų | 130.8 | 71% | 0.708 | 74% | 0.738 | S | S | * | * | | | trans | -68.6 | 94.3 | 155.7 | -59.7 | 175.1 | 0 | 0 | 0 | 104.8 | T18 N22 | T18-I20 PolarHBondContact O-N 2.85Å; I20-N22 HydrophobicContact CG2-CB 4.16Å; I20-N22 PolarHBondContact O-N 2.82Å |
| 21 | N | 40.1 | Very low | 48 | Very low | 136 Ų | 136 | 129.2 Ų | 129.2 | 73% | 0.727 | 74% | 0.736 | S | S | * | * | | | trans | -64.7 | 73.2 | 165.4 | 164.1 | 25 | 0 | 0 | 0 | 109.1 | S19 | S19-N21 PolarHBondContact O-N 2.97Š|
| 22 | N | 47.2 | Very low | 47.5 | Very low | 132 Ų | 132 | 128.7 Ų | 128.7 | 71% | 0.706 | 74% | 0.742 | S | S | * | * | | | trans | -134.6 | 64.5 | 161 | -88.2 | -31.4 | 0 | 0 | 0 | 108.1 | I20 S24 | I20-N22 HydrophobicContact CG2-CB 4.16Å; I20-N22 PolarHBondContact O-N 2.82Å; N22-S24 VanDerWaalsContact C-N 3.3Å |
| 23 | T | 48.3 | Very low | 47 | Very low | 137 Ų | 137 | 128.7 Ų | 128.7 | 84% | 0.84 | 74% | 0.741 | S | S | * | * | | | trans | -98.6 | 65.6 | 154.6 | -31 | 0 | 0 | 0 | 0 | 107.9 | | |
| 24 | S | 49.8 | Very low | 46.9 | Very low | 104 Ų | 104 | 124.5 Ų | 124.5 | 73% | 0.727 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -108.2 | 100 | 154 | -55.5 | 0 | 0 | 0 | 0 | 105.8 | N22 | N22-S24 VanDerWaalsContact C-N 3.3Š|
| 25 | G | 42.5 | Very low | 47.2 | Very low | 60 Ų | 60 | 125.3 Ų | 125.3 | 62% | 0.619 | 73% | 0.731 | S | S | * | * | | | trans | 39.5 | 117.2 | 156.6 | 0 | 0 | 0 | 0 | 0 | 118.4 | V27 | G25-V27 VanDerWaalsContact C-N 3.29Å; G25-V27 PolarHBondContact O-N 2.86Å |
| 26 | L | 49.6 | Very low | 47.3 | Very low | 184 Ų | 184 | 122.9 Ų | 122.9 | 96% | 0.963 | 73% | 0.732 | S | S | * | * | | | trans | -38.7 | 95.2 | 146 | -76.7 | 153.3 | 0 | 0 | 0 | 110.9 | | |
| 27 | V | 41 | Very low | 47.4 | Very low | 101 Ų | 101 | 124.9 Ų | 124.9 | 61% | 0.612 | 74% | 0.738 | S | S | * | * | | | trans | -133 | 110.2 | 158.1 | -170 | 0 | 0 | 0 | 0 | 105.3 | G25 D29 | G25-V27 VanDerWaalsContact C-N 3.29Å; G25-V27 PolarHBondContact O-N 2.86Å; V27-D29 WeakPolarHBondContact CG1-OD1 3.36Å; V27-D29 PolarHBondContact O-N 3.26Å |
| 28 | F | 47 | Very low | 47.9 | Very low | 210 Ų | 210 | 122.7 Ų | 122.7 | 92% | 0.921 | 74% | 0.737 | S | S | * | * | | | trans | -74.3 | 73.9 | 175.8 | -138.7 | -91.4 | 0 | 0 | 0 | 107.4 | N30 | F28-N30 PolarHBondContact O-N 2.76Š|
| 29 | D | 36.8 | Very low | 48.1 | Very low | 120 Ų | 120 | 123.9 Ų | 123.9 | 64% | 0.642 | 74% | 0.737 | S | S | * | * | | | trans | -78.7 | 103.8 | 174.1 | -68.7 | -33.4 | 0 | 0 | 0 | 108.5 | V27 T31 | V27-D29 WeakPolarHBondContact CG1-OD1 3.36Å; V27-D29 PolarHBondContact O-N 3.26Å; D29-T31 PolarHBondContact O-N 2.86Å; D29-T31 PolarHBondContact O-OG1 2.9Å |
| 30 | N | 41.3 | Very low | 48.6 | Very low | 149 Ų | 149 | 127.3 Ų | 127.3 | 80% | 0.797 | 74% | 0.742 | S | S | * | * | | | trans | -59.2 | 71.1 | -179.5 | -173.8 | 23.3 | 0 | 0 | 0 | 113 | F28 | F28-N30 PolarHBondContact O-N 2.76Š|
| 31 | T | 43.1 | Very low | 49.4 | Very low | 122 Ų | 122 | 125.2 Ų | 125.2 | 75% | 0.748 | 74% | 0.738 | S | S | * | * | | | trans | -140.6 | 72.2 | 176.4 | 22.7 | 0 | 0 | 0 | 0 | 110.5 | D29 G33 | D29-T31 PolarHBondContact O-N 2.86Å; D29-T31 PolarHBondContact O-OG1 2.9Å; T31-G33 PolarHBondContact O-N 2.73Å |
| 32 | T | 48.5 | Very low | 50.8 | Low | 150 Ų | 150 | 130.8 Ų | 130.8 | 92% | 0.92 | 75% | 0.748 | S | S | * | * | | | trans | -76.5 | 62.8 | 170.9 | -44.1 | 0 | 0 | 0 | 0 | 110.7 | | |
| 33 | G | 50.6 | Low | 51.7 | Low | 72 Ų | 72 | 133.6 Ų | 133.6 | 74% | 0.742 | 75% | 0.749 | S | S | * | * | S | Bend | trans | -149.5 | 29.5 | -171 | 0 | 0 | 0 | 0 | 0 | 115.6 | T31 | T31-G33 PolarHBondContact O-N 2.73Š|
| 34 | G | 51.2 | Low | 52.9 | Low | 56 Ų | 56 | 130.5 Ų | 130.5 | 58% | 0.577 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -169.8 | 19.7 | -178.8 | 0 | 0 | 0 | 0 | 0 | 117 | D36 | G34-D36 VanDerWaalsContact C-N 3.32Š|
| 35 | L | 52.5 | Low | 54 | Low | 129 Ų | 129 | 129 Ų | 129 | 68% | 0.675 | 72% | 0.721 | S | S | * | * | | | trans | -84.6 | -11.3 | 178.6 | -168.1 | 60.2 | 0 | 0 | 0 | 112.6 | N37 A38 | L35-N37 PolarHBondContact O-N 2.87Å; L35-A38 HydrophobicContact CD1-CB 4.03Å; L35-A38 PolarHBondContact O-N 2.79Å |
| 36 | D | 51.7 | Low | 56.1 | Low | 139 Ų | 139 | 131.2 Ų | 131.2 | 74% | 0.743 | 72% | 0.722 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72 | -22.8 | -170.3 | -32.9 | -10.7 | 0 | 0 | 0 | 111.9 | G34 | G34-D36 VanDerWaalsContact C-N 3.32Š|
| 37 | N | 53.3 | Low | 58.1 | Low | 151 Ų | 151 | 124.8 Ų | 124.8 | 81% | 0.807 | 69% | 0.689 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -98.8 | -0.8 | 179.6 | -67.6 | -17.1 | 0 | 0 | 0 | 113.4 | L35 | L35-N37 PolarHBondContact O-N 2.87Š|
| 38 | A | 54.6 | Low | 60.7 | Low | 71 Ų | 71 | 123.5 Ų | 123.5 | 59% | 0.587 | 68% | 0.681 | S | S | * | * | S | Bend | trans | -86.9 | -4.6 | -176.1 | 0 | 0 | 0 | 0 | 0 | 113.9 | L35 | L35-A38 HydrophobicContact CD1-CB 4.03Å; L35-A38 PolarHBondContact O-N 2.79Å |
| 39 | I | 61 | Low | 62.9 | Low | 144 Ų | 144 | 114 Ų | 114 | 74% | 0.738 | 64% | 0.641 | S | S | * | * | | | trans | -112 | 45.7 | -175.8 | -46.4 | 146.1 | 0 | 0 | 0 | 108.9 | | |
| 40 | E | 63.8 | Low | 65.7 | Low | 169 Ų | 169 | 113.8 Ų | 113.8 | 79% | 0.79 | 64% | 0.636 | S | S | * | * | | | trans | -80.5 | 124.2 | 162.3 | -161.8 | 173.9 | 177.4 | 0 | 0 | 107.6 | R42 | E40-R42 PolarHBondContact O-N 2.02Š|
| 41 | P | 63.2 | Low | 68.1 | Low | 94 Ų | 94 | 113.7 Ų | 113.7 | 61% | 0.61 | 63% | 0.628 | S | S | * | * | | | trans | -60 | 114.9 | 176.4 | 23.1 | -30.8 | 0 | 0 | 0 | 108.6 | W43 | P41-W43 PolarHBondContact O-N 3.31Š|
| 42 | R | 68.8 | Low | 70.4 | Confident | 252 Ų | 252 | 111.1 Ų | 111.1 | 95% | 0.951 | 61% | 0.614 | S | S | * | * | S | Bend | trans | -57.3 | -8.2 | -178.9 | -170.5 | 170.1 | 172.3 | 161 | -1.7 | 114.1 | E40 | E40-R42 PolarHBondContact O-N 2.02Š|
| 43 | W | 67.3 | Low | 72.4 | Confident | 192 Ų | 192 | 112.6 Ų | 112.6 | 73% | 0.727 | 60% | 0.604 | S | S | * | * | | | trans | -139.3 | 130.6 | 174.7 | 61.4 | -82.1 | 0 | 0 | 0 | 109.4 | P41 P45 | P41-W43 PolarHBondContact O-N 3.31Å; W43-P45 HydrophobicContact CE3-CB 4.41Å; W43-P45 HydrophobicContact CZ3-CB 3.99Å; W43-P45 HydrophobicContact CZ3-CG 4.02Å |
| 44 | S | 72.8 | Confident | 74.2 | Confident | 72 Ų | 72 | 112.1 Ų | 112.1 | 50% | 0.503 | 58% | 0.584 | S | S | . | * | | | trans | -105.2 | 123.4 | 167.6 | -165.5 | 0 | 0 | 0 | 0 | 108 | V46 | S44-V46 PolarHBondContact O-N 3.34Å; S44-V46 VanDerWaalsContact O-N 3.15Å |
| 45 | P | 73.6 | Confident | 75.8 | Confident | 71 Ų | 71 | 112.8 Ų | 112.8 | 46% | 0.461 | 58% | 0.58 | S | S | . | * | | | trans | -66 | 116.2 | 177.4 | 24.3 | -29.8 | 0 | 0 | 0 | 109.9 | W43 L47 | W43-P45 HydrophobicContact CE3-CB 4.41Å; W43-P45 HydrophobicContact CZ3-CB 3.99Å; W43-P45 HydrophobicContact CZ3-CG 4.02Å; P45-L47 PolarHBondContact O-N 3.15Å |
| 46 | V | 86.2 | Confident | 77.1 | Confident | 108 Ų | 108 | 114.7 Ų | 114.7 | 66% | 0.655 | 59% | 0.591 | S | S | * | * | | | trans | -78.4 | 110.6 | 170.2 | -176.8 | 0 | 0 | 0 | 0 | 107.8 | S44 E65 | S44-V46 PolarHBondContact O-N 3.34Å; S44-V46 VanDerWaalsContact O-N 3.15Å; V46-E65 HydrophobicContact CG1-CG 4.16Å |
| 47 | L | 92.3 | Very high | 78.4 | Confident | 48 Ų | 48 | 112 Ų | 112 | 25% | 0.251 | 58% | 0.58 | S | S | . | * | | | trans | -103.2 | 130.4 | 177.2 | -180 | 69.1 | 0 | 0 | 0 | 109.6 | P45 C66 | P45-L47 PolarHBondContact O-N 3.15Å; L47-C66 HydrophobicContact CB-CB 4.24Å; L47-C66 HydrophobicContact CD2-CB 4.46Å; L47-C66 WeakPolarHBondContact O-CB 3.43Å; L47-C66 PolarHBondContact O-N 2.98Å |
| 48 | T | 94.8 | Very high | 79.7 | Confident | 74 Ų | 74 | 114.2 Ų | 114.2 | 45% | 0.454 | 58% | 0.582 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -109.6 | 130.2 | 172.3 | 53.6 | 0 | 0 | 0 | 0 | 110.3 | S64 E65 | T48-S64 WeakPolarHBondContact CA-O 3.43Å; T48-E65 HydrophobicContact CG2-CG 3.82Å |
| 49 | C | 94.2 | Very high | 81.3 | Confident | 11 Ų | 11 | 114.9 Ų | 114.9 | 7% | 0.074 | 58% | 0.583 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -127.5 | 156.9 | -180 | -64.3 | 0 | 0 | 0 | 0 | 111.8 | L63 S64 C66 C73 | C49-L63 CarbonylContact O-C 3.6Å; C49-L63 WeakPolarHBondContact O-CA 2.93Å; C49-S64 PolarHBondContact N-O 3.3Å; C49-S64 PolarHBondContact O-N 3.26Å; C49-C66 PolarHBondContact SG-SG 2.9Å; C49-C73 HydrophobicContact CB-CB 3.82Å; C49-C73 WeakPolarHBondContact CB-SG 3.21Å; C49-C73 WeakPolarHBondContact SG-CA 3.27Å; C49-C73 WeakPolarHBondContact SG-CB 2.92Å; C49-C73 CovalentContact SG-SG 2.02Å; C49-C73 PolarHBondContact SG-SG 2.76Å |
| 50 | H | 94.2 | Very high | 82.6 | Confident | 116 Ų | 116 | 109.5 Ų | 109.5 | 54% | 0.537 | 56% | 0.557 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -71.9 | 128.3 | 168.5 | -70.1 | -88.6 | 0 | 0 | 0 | 110.5 | C60 K62 L63 | H50-C60 PolarHBondContact ND1-O 3.48Å; H50-K62 CarbonylContact C-O 3.53Å; H50-K62 VanDerWaalsContact CA-O 3.27Å; H50-K62 WeakPolarHBondContact CA-O 3Å; H50-L63 WeakPolarHBondContact CE1-CD1 3.1Å |
| 51 | K | 93.1 | Very high | 83.9 | Confident | 147 Ų | 147 | 106.4 Ų | 106.4 | 64% | 0.639 | 55% | 0.552 | S | S | * | * | | | trans | -127.3 | 106.1 | -178.3 | -171.6 | 175.9 | -178.2 | 176.3 | 0 | 110.6 | K62 | K51-K62 PolarHBondContact N-O 2.95Š|
| 52 | C | 91 | Very high | 85.3 | Confident | 67 Ų | 67 | 109 Ų | 109 | 45% | 0.453 | 55% | 0.554 | S | S | . | * | | | trans | -154.1 | 165 | 177.9 | 61.2 | 0 | 0 | 0 | 0 | 111 | I54 C60 | C52-I54 HydrophobicContact CB-CD1 3.92Å; C52-I54 HydrophobicContact CB-CG1 3.93Å; C52-I54 WeakPolarHBondContact SG-CD1 3.24Å; C52-C60 HydrophobicContact CB-CB 4.07Å; C52-C60 WeakPolarHBondContact CB-SG 3.47Å; C52-C60 WeakPolarHBondContact SG-CB 3.06Å; C52-C60 CovalentContact SG-SG 2Å; C52-C60 PolarHBondContact SG-SG 2Å |
| 53 | Y | 90.6 | Very high | 86.6 | Confident | 181 Ų | 181 | 101.9 Ų | 101.9 | 71% | 0.71 | 53% | 0.534 | S | S | * | . | | | trans | -129.5 | 119.3 | 164.9 | 179.7 | -95 | 0 | 0 | 0 | 106.8 | F78 | Y53-F78 HydrophobicContact CE2-CZ 4.28Š|
| 54 | I | 88.7 | Confident | 87.8 | Confident | 62 Ų | 62 | 95 Ų | 95 | 32% | 0.318 | 52% | 0.515 | S | S | . | . | | | trans | -138.8 | 142 | -171.8 | -47 | 161 | 0 | 0 | 0 | 108.9 | C52 T57 S59 C60 | C52-I54 HydrophobicContact CB-CD1 3.92Å; C52-I54 HydrophobicContact CB-CG1 3.93Å; C52-I54 WeakPolarHBondContact SG-CD1 3.24Å; I54-T57 WeakPolarHBondContact CG2-O 3.43Å; I54-T57 WeakPolarHBondContact CG2-OG1 3.37Å; I54-S59 VanDerWaalsContact CD1-C 3.41Å; I54-S59 WeakPolarHBondContact CD1-O 3.06Å; I54-C60 HydrophobicContact CD1-CB 3.76Å |
| 55 | S | 85.2 | Confident | 88.8 | Confident | 71 Ų | 71 | 98.1 Ų | 98.1 | 50% | 0.497 | 52% | 0.522 | S | S | . | . | S | Bend | trans | -114.2 | 142.1 | 172.3 | -53.9 | 0 | 0 | 0 | 0 | 109.1 | T57 | S55-T57 PolarHBondContact O-N 3.2Š|
| 56 | N | 78.9 | Confident | 89.7 | Confident | 168 Ų | 168 | 96.4 Ų | 96.4 | 90% | 0.898 | 51% | 0.511 | S | S | * | . | S | Bend | trans | 63.8 | -10.4 | 176.1 | -56.5 | -32 | 0 | 0 | 0 | 117.1 | | |
| 57 | T | 78.7 | Confident | 89.8 | Confident | 83 Ų | 83 | 94.8 Ų | 94.8 | 51% | 0.509 | 50% | 0.503 | S | S | . | . | | | trans | -130.9 | 138.8 | 178 | 62.1 | 0 | 0 | 0 | 0 | 110.2 | I54 S55 S59 | I54-T57 WeakPolarHBondContact CG2-O 3.43Å; I54-T57 WeakPolarHBondContact CG2-OG1 3.37Å; S55-T57 PolarHBondContact O-N 3.2Å; T57-S59 VanDerWaalsContact C-N 3.3Å; T57-S59 PolarHBondContact O-N 2.89Å |
| 58 | F | 80 | Confident | 89.5 | Confident | 197 Ų | 197 | 96.9 Ų | 96.9 | 86% | 0.864 | 52% | 0.521 | S | S | * | . | | | trans | -94.7 | 24.8 | -179.1 | -65.2 | -84.5 | 0 | 0 | 0 | 112.4 | | |
| 59 | S | 88.1 | Confident | 89.1 | Confident | 85 Ų | 85 | 99.3 Ų | 99.3 | 59% | 0.594 | 53% | 0.532 | S | S | * | . | | | trans | -99.5 | 98.4 | -173 | -174.4 | 0 | 0 | 0 | 0 | 112.6 | I54 T57 P61 | I54-S59 VanDerWaalsContact CD1-C 3.41Å; I54-S59 WeakPolarHBondContact CD1-O 3.06Å; T57-S59 VanDerWaalsContact C-N 3.3Å; T57-S59 PolarHBondContact O-N 2.89Å; S59-P61 WeakPolarHBondContact O-CD 3.14Å |
| 60 | C | 90 | Very high | 88.8 | Confident | 31 Ų | 31 | 102.6 Ų | 102.6 | 21% | 0.209 | 55% | 0.548 | C | S | . | . | | | trans | -119.9 | 79.4 | -174.9 | -171.6 | 0 | 0 | 0 | 0 | 112.8 | H50 C52 I54 | H50-C60 PolarHBondContact ND1-O 3.48Å; C52-C60 HydrophobicContact CB-CB 4.07Å; C52-C60 WeakPolarHBondContact CB-SG 3.47Å; C52-C60 WeakPolarHBondContact SG-CB 3.06Å; C52-C60 CovalentContact SG-SG 2Å; C52-C60 PolarHBondContact SG-SG 2Å; I54-C60 HydrophobicContact CD1-CB 3.76Å |
| 61 | P | 90.9 | Very high | 88.5 | Confident | 105 Ų | 105 | 107.2 Ų | 107.2 | 68% | 0.682 | 56% | 0.561 | S | S | * | * | | | trans | -81.3 | -16.2 | -172.9 | 30.6 | -35.7 | 0 | 0 | 0 | 114.7 | S59 L63 | S59-P61 WeakPolarHBondContact O-CD 3.14Å; P61-L63 PolarHBondContact O-N 3.1Å |
| 62 | K | 92.6 | Very high | 88.4 | Confident | 148 Ų | 148 | 110.3 Ų | 110.3 | 64% | 0.643 | 57% | 0.568 | S | S | * | * | | | trans | -75.4 | 113.1 | -171.3 | -174.2 | 175.2 | -176.8 | 174.4 | 0 | 111.7 | H50 K51 | H50-K62 CarbonylContact C-O 3.53Å; H50-K62 VanDerWaalsContact CA-O 3.27Å; H50-K62 WeakPolarHBondContact CA-O 3Å; K51-K62 PolarHBondContact N-O 2.95Å |
| 63 | L | 94.7 | Very high | 88.5 | Confident | 103 Ų | 103 | 110.7 Ų | 110.7 | 54% | 0.539 | 57% | 0.571 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -85.7 | 146.2 | 167.9 | -87.7 | 78.5 | 0 | 0 | 0 | 111.4 | C49 H50 P61 | C49-L63 CarbonylContact O-C 3.6Å; C49-L63 WeakPolarHBondContact O-CA 2.93Å; H50-L63 WeakPolarHBondContact CE1-CD1 3.1Å; P61-L63 PolarHBondContact O-N 3.1Å |
| 64 | S | 93.5 | Very high | 88.6 | Confident | 46 Ų | 46 | 109.8 Ų | 109.8 | 32% | 0.322 | 58% | 0.575 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -142.2 | 143.2 | 171.7 | -178.1 | 0 | 0 | 0 | 0 | 109 | T48 C49 | T48-S64 WeakPolarHBondContact CA-O 3.43Å; C49-S64 PolarHBondContact N-O 3.3Å; C49-S64 PolarHBondContact O-N 3.26Å |
| 65 | E | 93.8 | Very high | 88.8 | Confident | 139 Ų | 139 | 113.3 Ų | 113.3 | 65% | 0.65 | 60% | 0.6 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -65.7 | 141.7 | 166.1 | -74.4 | 178.3 | -169.8 | 0 | 0 | 110.2 | V46 T48 | V46-E65 HydrophobicContact CG1-CG 4.16Å; T48-E65 HydrophobicContact CG2-CG 3.82Å |
| 66 | C | 91.4 | Very high | 89 | Confident | 34 Ų | 34 | 114.7 Ų | 114.7 | 23% | 0.23 | 61% | 0.605 | C | S | . | * | P | Polyproline II helix | trans | -92.3 | 150.6 | 176.5 | -75 | 0 | 0 | 0 | 0 | 110.8 | L47 C49 L70 | L47-C66 HydrophobicContact CB-CB 4.24Å; L47-C66 HydrophobicContact CD2-CB 4.46Å; L47-C66 WeakPolarHBondContact O-CB 3.43Å; L47-C66 PolarHBondContact O-N 2.98Å; C49-C66 PolarHBondContact SG-SG 2.9Å; C66-L70 HydrophobicContact CB-CB 4.32Å |
| 67 | P | 89.3 | Confident | 89.5 | Confident | 74 Ų | 74 | 111 Ų | 111 | 48% | 0.481 | 59% | 0.593 | S | S | . | * | P | Polyproline II helix | trans | -58 | 150.9 | 169.1 | -18.6 | 29.4 | 0 | 0 | 0 | 112 | N69 L70 | P67-N69 WeakPolarHBondContact CB-OD1 2.96Å; P67-N69 PolarHBondContact O-N 2.97Å; P67-N69 VanDerWaalsContact O-N 3.1Å; P67-L70 HydrophobicContact CB-CD1 4.03Å; P67-L70 HydrophobicContact CG-CD1 3.64Å; P67-L70 PolarHBondContact O-N 3.37Å |
| 68 | S | 85.4 | Confident | 89.9 | Confident | 92 Ų | 92 | 113.3 Ų | 113.3 | 64% | 0.643 | 60% | 0.596 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -61.3 | -21.3 | -176.5 | 54.2 | 0 | 0 | 0 | 0 | 114.9 | L70 | S68-L70 VanDerWaalsContact C-N 3.32Š|
| 69 | N | 86.3 | Confident | 90.1 | Very high | 126 Ų | 126 | 111.9 Ų | 111.9 | 67% | 0.674 | 59% | 0.591 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.6 | -9.9 | 175.9 | 66.7 | -63.1 | 0 | 0 | 0 | 113.5 | P67 | P67-N69 WeakPolarHBondContact CB-OD1 2.96Å; P67-N69 PolarHBondContact O-N 2.97Å; P67-N69 VanDerWaalsContact O-N 3.1Å |
| 70 | L | 87.9 | Confident | 89.8 | Confident | 79 Ų | 79 | 112.4 Ų | 112.4 | 41% | 0.414 | 59% | 0.591 | S | S | . | * | | | trans | -99.1 | 128.4 | 178.8 | -82.1 | 132.4 | 0 | 0 | 0 | 110.9 | C66 P67 S68 | C66-L70 HydrophobicContact CB-CB 4.32Å; P67-L70 HydrophobicContact CB-CD1 4.03Å; P67-L70 HydrophobicContact CG-CD1 3.64Å; P67-L70 PolarHBondContact O-N 3.37Å; S68-L70 VanDerWaalsContact C-N 3.32Å |
| 71 | R | 88.7 | Confident | 89.3 | Confident | 214 Ų | 214 | 115 Ų | 115 | 81% | 0.808 | 61% | 0.608 | S | S | * | * | | | trans | -113.1 | -4.4 | -176.1 | -60.6 | -176.8 | 179.7 | -178 | 1.5 | 113.8 | | |
| 72 | R | 91.2 | Very high | 88.1 | Confident | 212 Ų | 212 | 117.9 Ų | 117.9 | 80% | 0.8 | 62% | 0.618 | S | S | * | * | S | Bend | trans | -147.5 | 145.4 | -174.9 | -60.7 | -177.1 | -176.5 | 171.1 | 0.2 | 110.9 | | |
| 73 | C | 92.8 | Very high | 86.8 | Confident | 75 Ų | 75 | 114.2 Ų | 114.2 | 51% | 0.507 | 62% | 0.623 | S | S | . | * | | | trans | -80.3 | 147.8 | 167.8 | -48.9 | 0 | 0 | 0 | 0 | 109.8 | C49 | C49-C73 HydrophobicContact CB-CB 3.82Å; C49-C73 WeakPolarHBondContact CB-SG 3.21Å; C49-C73 WeakPolarHBondContact SG-CA 3.27Å; C49-C73 WeakPolarHBondContact SG-CB 2.92Å; C49-C73 CovalentContact SG-SG 2.02Å; C49-C73 PolarHBondContact SG-SG 2.76Å |
| 74 | M | 92.6 | Very high | 84.6 | Confident | 161 Ų | 161 | 114.3 Ų | 114.3 | 79% | 0.793 | 63% | 0.63 | S | S | * | * | | | trans | -122.2 | 138.3 | 175.1 | -178.7 | 174.7 | -178.4 | 0 | 0 | 109.4 | V76 | M74-V76 HydrophobicContact CE-CG2 3.36Å; M74-V76 HydrophobicContact CG-CG2 4.12Å; M74-V76 HydrophobicContact SD-CG2 4.29Å |
| 75 | T | 92.4 | Very high | 82.6 | Confident | 136 Ų | 136 | 117.5 Ų | 117.5 | 83% | 0.834 | 65% | 0.65 | S | S | * | * | | | trans | -124.4 | 130.7 | 171.9 | -56.8 | 0 | 0 | 0 | 0 | 108.3 | | |
| 76 | V | 90.7 | Very high | 80.7 | Confident | 100 Ų | 100 | 123.2 Ų | 123.2 | 61% | 0.606 | 67% | 0.666 | S | S | * | * | | | trans | -124.5 | 132.9 | 176.8 | -176.2 | 0 | 0 | 0 | 0 | 107.9 | M74 | M74-V76 HydrophobicContact CE-CG2 3.36Å; M74-V76 HydrophobicContact CG-CG2 4.12Å; M74-V76 HydrophobicContact SD-CG2 4.29Å |
| 77 | S | 89.3 | Confident | 78.5 | Confident | 92 Ų | 92 | 125.5 Ų | 125.5 | 64% | 0.643 | 68% | 0.682 | S | S | * | * | | | trans | -135.4 | 141.9 | 173.7 | 65.5 | 0 | 0 | 0 | 0 | 109.2 | | |
| 78 | F | 86.3 | Confident | 76.9 | Confident | 131 Ų | 131 | 130.5 Ų | 130.5 | 58% | 0.575 | 70% | 0.703 | S | S | * | * | | | trans | -130.5 | 135.1 | 178.5 | 41.8 | -91.9 | 0 | 0 | 0 | 108.2 | Y53 V80 | Y53-F78 HydrophobicContact CE2-CZ 4.28Å; F78-V80 HydrophobicContact CD2-CG2 4.19Å |
| 79 | H | 84 | Confident | 74.9 | Confident | 166 Ų | 166 | 134.1 Ų | 134.1 | 77% | 0.769 | 71% | 0.71 | S | S | * | * | | | trans | -101.8 | 117 | 170.8 | -171.7 | -88.1 | 0 | 0 | 0 | 107.7 | C81 | H79-C81 PolarHBondContact ND1-SG 3.48Š|
| 80 | V | 82.2 | Confident | 73.3 | Confident | 97 Ų | 97 | 131.4 Ų | 131.4 | 59% | 0.588 | 71% | 0.712 | S | S | * | * | | | trans | -92.6 | 113.3 | 174.8 | -174.7 | 0 | 0 | 0 | 0 | 107 | F78 D82 | F78-V80 HydrophobicContact CD2-CG2 4.19Å; V80-D82 PolarHBondContact O-N 3.22Å |
| 81 | C | 79.4 | Confident | 71.4 | Confident | 85 Ų | 85 | 134 Ų | 134 | 57% | 0.574 | 73% | 0.731 | S | S | * | * | | | trans | -78.8 | 98 | 168.7 | -61.5 | 0 | 0 | 0 | 0 | 108 | H79 G83 | H79-C81 PolarHBondContact ND1-SG 3.48Å; C81-G83 PolarHBondContact O-N 3.47Å |
| 82 | D | 65.2 | Low | 69.1 | Low | 165 Ų | 165 | 129.6 Ų | 129.6 | 88% | 0.882 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -69.7 | 80.9 | 167.4 | -83.4 | -42.2 | 0 | 0 | 0 | 109.1 | V80 | V80-D82 PolarHBondContact O-N 3.22Š|
| 83 | G | 65.3 | Low | 66.5 | Low | 72 Ų | 72 | 129.8 Ų | 129.8 | 74% | 0.742 | 74% | 0.735 | S | S | * | * | | | trans | 118.8 | 80.8 | -179.8 | 0 | 0 | 0 | 0 | 0 | 113.1 | C81 | C81-G83 PolarHBondContact O-N 3.47Š|
| 84 | C | 49.2 | Very low | 64.5 | Low | 104 Ų | 104 | 135.7 Ų | 135.7 | 70% | 0.703 | 77% | 0.772 | S | S | * | * | | | trans | -125.9 | 130.5 | 155.6 | -159.9 | 0 | 0 | 0 | 0 | 107.5 | R86 | C84-R86 PolarHBondContact O-N 2.86Š|
| 85 | P | 51.8 | Low | 63.1 | Low | 113 Ų | 113 | 134.4 Ų | 134.4 | 73% | 0.734 | 77% | 0.771 | S | S | * | * | | | trans | -60.3 | 139.8 | 175.8 | 25.9 | -32.3 | 0 | 0 | 0 | 108.8 | S87 | P85-S87 VanDerWaalsContact C-N 3.25Å; P85-S87 PolarHBondContact O-N 2.78Å |
| 86 | R | 53.5 | Low | 61.6 | Low | 260 Ų | 260 | 134.3 Ų | 134.3 | 98% | 0.981 | 77% | 0.768 | S | S | * | * | | | trans | -63.5 | 87.9 | 170.8 | -68 | -176.6 | -174.1 | 150.9 | 0.8 | 109 | C84 | C84-R86 PolarHBondContact O-N 2.86Š|
| 87 | S | 45.8 | Very low | 60 | Low | 81 Ų | 81 | 136.2 Ų | 136.2 | 57% | 0.566 | 78% | 0.777 | S | S | * | * | | | trans | -124.5 | 100.9 | 155.3 | -156.5 | 0 | 0 | 0 | 0 | 108 | P85 E89 | P85-S87 VanDerWaalsContact C-N 3.25Å; P85-S87 PolarHBondContact O-N 2.78Å; S87-E89 PolarHBondContact O-N 2.97Å |
| 88 | L | 54.3 | Low | 58.2 | Low | 179 Ų | 179 | 138.8 Ų | 138.8 | 94% | 0.937 | 79% | 0.785 | S | S | * | * | | | trans | -69.2 | 78 | 163.3 | -75.9 | 160.4 | 0 | 0 | 0 | 107.5 | | |
| 89 | E | 44.3 | Very low | 56.5 | Low | 169 Ų | 169 | 139.3 Ų | 139.3 | 79% | 0.79 | 80% | 0.798 | S | S | * | * | | | trans | -118.5 | 104.8 | 163.7 | -75.2 | -175.8 | 126.1 | 0 | 0 | 107.2 | S87 | S87-E89 PolarHBondContact O-N 2.97Š|
| 90 | G | 53 | Low | 54.7 | Low | 68 Ų | 68 | 137.5 Ų | 137.5 | 70% | 0.701 | 80% | 0.8 | S | S | * | * | | | trans | -74.7 | -179.8 | -173.2 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 91 | V | 47.7 | Very low | 52.7 | Low | 134 Ų | 134 | 140.4 Ų | 140.4 | 81% | 0.812 | 82% | 0.815 | S | S | * | * | | | trans | 88 | 102.1 | 166.2 | -162.9 | 0 | 0 | 0 | 0 | 114.3 | | |
| 92 | S | 40.6 | Very low | 50.6 | Low | 121 Ų | 121 | 144.7 Ų | 144.7 | 85% | 0.846 | 83% | 0.833 | S | S | * | * | | | trans | -135.3 | 120.1 | 140.9 | -81.3 | 0 | 0 | 0 | 0 | 109.4 | | |
| 93 | Y | 35.4 | Very low | 49.4 | Very low | 217 Ų | 217 | 143 Ų | 143 | 85% | 0.851 | 83% | 0.829 | S | S | * | * | | | trans | -146.2 | 158.4 | 160.2 | -88.5 | -80.2 | 0 | 0 | 0 | 105.8 | | |
| 94 | P | 52.3 | Low | 48 | Very low | 198 Ų | 198 | 149.5 Ų | 149.5 | 100% | 1.286 | 84% | 0.837 | S | S | * | * | | | cis | -90.4 | 0 | -47.4 | 35.1 | -28.8 | 0 | 0 | 0 | 112.8 | | |