| 1 | M | 60.7 | Low | 68.8 | Low | 188 Ų | 188 | 148.5 Ų | 148.5 | 93% | 0.926 | 68% | 0.678 | S | S | * | * | | | | 0 | 113.4 | 0 | -169.8 | 174.9 | 179.9 | 0 | 0 | 107.6 | F3 | M1-F3 HydrophobicContact CB-CE2 4.13Å; M1-F3 HydrophobicContact CE-CE1 3.59Å; M1-F3 HydrophobicContact CE-CE2 4.32Å; M1-F3 HydrophobicContact CE-CZ 3.45Å; M1-F3 VanDerWaalsContact CE-CZ 3.45Å; M1-F3 HydrophobicContact CG-CD2 4.44Å; M1-F3 HydrophobicContact CG-CE2 3.72Å; M1-F3 HydrophobicContact CG-CZ 3.81Å; M1-F3 HydrophobicContact SD-CE1 4.19Å; M1-F3 HydrophobicContact SD-CE2 3.87Å; M1-F3 HydrophobicContact SD-CZ 3.41Å; M1-F3 WeakPolarHBondContact SD-CZ 3.47Å |
| 2 | L | 64.2 | Low | 68.5 | Low | 103 Ų | 103 | 150.1 Ų | 150.1 | 54% | 0.539 | 69% | 0.69 | S | S | . | * | | | trans | -96 | 125.2 | 178 | -70.8 | 166.4 | 0 | 0 | 0 | 107.9 | F4 I10 | L2-F4 HydrophobicContact CB-CE2 3.88Å; L2-F4 HydrophobicContact CB-CZ 4.25Å; L2-F4 HydrophobicContact CD1-CZ 4.44Å; L2-I10 HydrophobicContact CD2-CG2 3.91Å |
| 3 | F | 62.2 | Low | 68.5 | Low | 99 Ų | 99 | 147.1 Ų | 147.1 | 43% | 0.434 | 68% | 0.681 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -96 | 112.9 | 176.3 | -66.2 | -95.5 | 0 | 0 | 0 | 108.3 | M1 L13 | M1-F3 HydrophobicContact CB-CE2 4.13Å; M1-F3 HydrophobicContact CE-CE1 3.59Å; M1-F3 HydrophobicContact CE-CE2 4.32Å; M1-F3 HydrophobicContact CE-CZ 3.45Å; M1-F3 VanDerWaalsContact CE-CZ 3.45Å; M1-F3 HydrophobicContact CG-CD2 4.44Å; M1-F3 HydrophobicContact CG-CE2 3.72Å; M1-F3 HydrophobicContact CG-CZ 3.81Å; M1-F3 HydrophobicContact SD-CE1 4.19Å; M1-F3 HydrophobicContact SD-CE2 3.87Å; M1-F3 HydrophobicContact SD-CZ 3.41Å; M1-F3 WeakPolarHBondContact SD-CZ 3.47Å; F3-L13 HydrophobicContact CD2-CD1 4.02Å; F3-L13 HydrophobicContact CD2-CD2 4.42Å; F3-L13 HydrophobicContact CD2-CG 4Å; F3-L13 HydrophobicContact CE2-CD1 3.38Å; F3-L13 HydrophobicContact CE2-CD2 4.38Å; F3-L13 HydrophobicContact CE2-CG 3.89Å; F3-L13 HydrophobicContact CZ-CD1 4.27Å |
| 4 | F | 65.3 | Low | 69.1 | Low | 145 Ų | 145 | 149 Ų | 149 | 64% | 0.636 | 69% | 0.691 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -90.3 | 114 | 174.2 | -63.2 | -91.9 | 0 | 0 | 0 | 108.3 | L2 I10 | L2-F4 HydrophobicContact CB-CE2 3.88Å; L2-F4 HydrophobicContact CB-CZ 4.25Å; L2-F4 HydrophobicContact CD1-CZ 4.44Å; F4-I10 HydrophobicContact CD1-CD1 3.8Å; F4-I10 HydrophobicContact CD1-CG1 3.56Å; F4-I10 HydrophobicContact CE1-CD1 3.32Å; F4-I10 HydrophobicContact CE1-CG1 3.65Å; F4-I10 HydrophobicContact CG-CG1 4.48Å; F4-I10 HydrophobicContact CZ-CD1 4.19Å |
| 5 | N | 64.6 | Low | 69.3 | Low | 104 Ų | 104 | 146.5 Ų | 146.5 | 56% | 0.556 | 69% | 0.693 | S | S | * | * | | | trans | -71.4 | 150.6 | 167.5 | -97.1 | -41.6 | 0 | 0 | 0 | 110.3 | W7 G8 K9 | N5-W7 PolarHBondContact O-N 3.3Å; N5-G8 PolarHBondContact O-N 2.87Å; N5-K9 PolarHBondContact N-O 3.47Å |
| 6 | R | 72.1 | Confident | 69.7 | Low | 247 Ų | 247 | 149.2 Ų | 149.2 | 93% | 0.932 | 70% | 0.696 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -54.7 | -19.6 | 177.2 | -168.4 | 170.5 | -180 | -155.4 | -1 | 113.9 | | |
| 7 | W | 71.1 | Confident | 70.3 | Confident | 243 Ų | 243 | 150.5 Ų | 150.5 | 92% | 0.92 | 70% | 0.702 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -97.8 | 16.8 | 176 | -60.4 | 92.3 | 0 | 0 | 0 | 114.1 | N5 K9 | N5-W7 PolarHBondContact O-N 3.3Å; W7-K9 VanDerWaalsContact C-N 3.26Å; W7-K9 PolarHBondContact O-N 3.38Å |
| 8 | G | 73.8 | Confident | 70.7 | Confident | 60 Ų | 60 | 146 Ų | 146 | 62% | 0.619 | 69% | 0.689 | S | S | * | * | S | Bend | trans | 76.6 | -1.4 | 173 | 0 | 0 | 0 | 0 | 0 | 116.1 | N5 I10 | N5-G8 PolarHBondContact O-N 2.87Å; G8-I10 PolarHBondContact O-N 3.4Å |
| 9 | K | 76.1 | Confident | 71.1 | Confident | 162 Ų | 162 | 148.1 Ų | 148.1 | 70% | 0.704 | 70% | 0.695 | S | S | * | * | | | trans | -80 | 109.7 | 174.6 | -109.7 | -175.7 | 178.9 | 167.4 | 0 | 110.9 | N5 W7 | N5-K9 PolarHBondContact N-O 3.47Å; W7-K9 VanDerWaalsContact C-N 3.26Å; W7-K9 PolarHBondContact O-N 3.38Å |
| 10 | I | 77.9 | Confident | 70.8 | Confident | 89 Ų | 89 | 150.2 Ų | 150.2 | 46% | 0.456 | 70% | 0.702 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -81 | 128.5 | 169.3 | -54.3 | 171.8 | 0 | 0 | 0 | 107.8 | L2 F4 G8 | L2-I10 HydrophobicContact CD2-CG2 3.91Å; F4-I10 HydrophobicContact CD1-CD1 3.8Å; F4-I10 HydrophobicContact CD1-CG1 3.56Å; F4-I10 HydrophobicContact CE1-CD1 3.32Å; F4-I10 HydrophobicContact CE1-CG1 3.65Å; F4-I10 HydrophobicContact CG-CG1 4.48Å; F4-I10 HydrophobicContact CZ-CD1 4.19Å; G8-I10 PolarHBondContact O-N 3.4Å |
| 11 | R | 69.3 | Low | 70.8 | Confident | 194 Ų | 194 | 151 Ų | 151 | 73% | 0.732 | 71% | 0.706 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -110.1 | 123.6 | 164.6 | -67.2 | -170.4 | 64.4 | 112.7 | 2.2 | 108.3 | L13 | R11-L13 PolarHBondContact O-N 3.34Å |
| 12 | M | 64.5 | Low | 71.1 | Confident | 167 Ų | 167 | 151.5 Ų | 151.5 | 82% | 0.823 | 71% | 0.706 | S | S | * | * | | | trans | -63.6 | 125.8 | 160.2 | -117.6 | -176.9 | -64.5 | 0 | 0 | 106.5 | | |
| 13 | L | 69.2 | Low | 71.2 | Confident | 111 Ų | 111 | 154.5 Ų | 154.5 | 58% | 0.581 | 72% | 0.717 | S | S | * | * | | | trans | -57.7 | 157 | 164.9 | -73.6 | 177.8 | 0 | 0 | 0 | 109.1 | F3 R11 | F3-L13 HydrophobicContact CD2-CD1 4.02Å; F3-L13 HydrophobicContact CD2-CD2 4.42Å; F3-L13 HydrophobicContact CD2-CG 4Å; F3-L13 HydrophobicContact CE2-CD1 3.38Å; F3-L13 HydrophobicContact CE2-CD2 4.38Å; F3-L13 HydrophobicContact CE2-CG 3.89Å; F3-L13 HydrophobicContact CZ-CD1 4.27Å; R11-L13 PolarHBondContact O-N 3.34Å |
| 14 | E | 77 | Confident | 71.3 | Confident | 174 Ų | 174 | 154.8 Ų | 154.8 | 81% | 0.813 | 72% | 0.719 | S | S | * | * | S | Bend | trans | -40.2 | 131.3 | 161.9 | -170.7 | 98.9 | -153.8 | 0 | 0 | 108.6 | Y16 | E14-Y16 PolarHBondContact O-N 3.36Š|
| 15 | P | 72 | Confident | 71.4 | Confident | 112 Ų | 112 | 157.5 Ų | 157.5 | 73% | 0.727 | 73% | 0.725 | S | S | * | * | | | trans | -51.3 | 115.6 | 177.5 | -24.6 | 32.8 | 0 | 0 | 0 | 108.5 | Q17 | P15-Q17 PolarHBondContact O-N 3.43Š|
| 16 | Y | 75.4 | Confident | 71.3 | Confident | 189 Ų | 189 | 158.7 Ų | 158.7 | 74% | 0.741 | 74% | 0.742 | S | S | * | * | | | trans | -57.7 | 108.7 | 175.7 | 170.2 | -107 | 0 | 0 | 0 | 106.8 | E14 P18 | E14-Y16 PolarHBondContact O-N 3.36Å; Y16-P18 HydrophobicContact CD1-CB 4.41Å; Y16-P18 HydrophobicContact CE1-CB 3.94Å; Y16-P18 WeakPolarHBondContact O-CD 3.41Å |
| 17 | Q | 79.7 | Confident | 71.1 | Confident | 171 Ų | 171 | 151.4 Ų | 151.4 | 80% | 0.799 | 73% | 0.729 | S | S | * | * | | | trans | -76.5 | 106.9 | 173.2 | -170.3 | 173.9 | 3.9 | 0 | 0 | 106.3 | P15 K19 | P15-Q17 PolarHBondContact O-N 3.43Å; Q17-K19 PolarHBondContact O-N 2.84Å; Q17-K19 VanDerWaalsContact O-N 3.13Å |
| 18 | P | 77.4 | Confident | 70.3 | Confident | 70 Ų | 70 | 143 Ų | 143 | 46% | 0.455 | 71% | 0.706 | S | S | . | * | | | trans | -63.2 | 122.8 | 178 | 27.4 | -32.9 | 0 | 0 | 0 | 108 | Y16 F20 | Y16-P18 HydrophobicContact CD1-CB 4.41Å; Y16-P18 HydrophobicContact CE1-CB 3.94Å; Y16-P18 WeakPolarHBondContact O-CD 3.41Å; P18-F20 HydrophobicContact CG-CE2 4.3Å; P18-F20 PolarHBondContact O-N 2.95Å; P18-F20 VanDerWaalsContact O-N 3.16Å |
| 19 | K | 78.4 | Confident | 69.6 | Low | 185 Ų | 185 | 145.3 Ų | 145.3 | 80% | 0.804 | 71% | 0.71 | S | S | * | * | | | trans | -71.1 | 109.7 | 167.7 | -66.3 | -176.6 | -178.6 | 179.9 | 0 | 107 | Q17 Q21 | Q17-K19 PolarHBondContact O-N 2.84Å; Q17-K19 VanDerWaalsContact O-N 3.13Å; K19-Q21 VanDerWaalsContact C-N 3.34Å; K19-Q21 PolarHBondContact O-N 3.18Å |
| 20 | F | 65.9 | Low | 68.7 | Low | 191 Ų | 191 | 144 Ų | 144 | 84% | 0.838 | 71% | 0.71 | S | S | * | * | | | trans | -67.3 | 97.2 | 169.6 | -78.8 | -88.9 | 0 | 0 | 0 | 108.1 | P18 Q22 | P18-F20 HydrophobicContact CG-CE2 4.3Å; P18-F20 PolarHBondContact O-N 2.95Å; P18-F20 VanDerWaalsContact O-N 3.16Å; F20-Q22 PolarHBondContact O-N 3.35Å; F20-Q22 VanDerWaalsContact O-N 3.12Å |
| 21 | Q | 70.8 | Confident | 67.6 | Low | 167 Ų | 167 | 144.8 Ų | 144.8 | 78% | 0.78 | 72% | 0.719 | S | S | * | * | | | trans | -72.8 | 102.1 | 165.5 | -69.5 | -174.9 | -37.1 | 0 | 0 | 106.9 | K19 Q23 | K19-Q21 VanDerWaalsContact C-N 3.34Å; K19-Q21 PolarHBondContact O-N 3.18Å; Q21-Q23 PolarHBondContact O-N 3.41Å |
| 22 | Q | 66.2 | Low | 66.8 | Low | 198 Ų | 198 | 141.1 Ų | 141.1 | 93% | 0.925 | 71% | 0.714 | S | S | * | * | | | trans | -74.4 | 39.2 | 174.1 | -157.6 | 179 | 35.1 | 0 | 0 | 111 | F20 H24 | F20-Q22 PolarHBondContact O-N 3.35Å; F20-Q22 VanDerWaalsContact O-N 3.12Å; Q22-H24 PolarHBondContact O-N 3.31Å |
| 23 | Q | 67.4 | Low | 66.4 | Low | 167 Ų | 167 | 140.4 Ų | 140.4 | 78% | 0.78 | 71% | 0.713 | S | S | * | * | | | trans | -88.2 | 96.4 | 167.2 | -79.3 | -168.8 | -29.4 | 0 | 0 | 107.5 | Q21 R25 | Q21-Q23 PolarHBondContact O-N 3.41Å; Q23-R25 PolarHBondContact O-N 3.36Å |
| 24 | H | 63.1 | Low | 65.5 | Low | 105 Ų | 105 | 142.5 Ų | 142.5 | 49% | 0.486 | 73% | 0.725 | S | S | . | * | | | trans | -58.4 | 118 | 167.1 | -173.2 | -108.3 | 0 | 0 | 0 | 108 | Q22 S26 C28 | Q22-H24 PolarHBondContact O-N 3.31Å; H24-S26 PolarHBondContact O-N 3.44Å; H24-C28 PolarHBondContact CE1-O 3.35Å; H24-C28 PolarHBondContact NE2-O 2.97Å |
| 25 | R | 67.3 | Low | 64.2 | Low | 201 Ų | 201 | 138.2 Ų | 138.2 | 76% | 0.758 | 72% | 0.719 | S | S | * | * | | | trans | -60.2 | 126.9 | 169.5 | -77.3 | -169.1 | 170.4 | -129 | -0.8 | 107.1 | Q23 S27 C28 | Q23-R25 PolarHBondContact O-N 3.36Å; R25-S27 PolarHBondContact O-N 3.41Å; R25-C28 WeakPolarHBondContact O-CB 3.46Å; R25-C28 PolarHBondContact O-N 3.29Å |
| 26 | S | 63.3 | Low | 62.7 | Low | 129 Ų | 129 | 137.3 Ų | 137.3 | 90% | 0.902 | 71% | 0.711 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.6 | -11.2 | 176.8 | 47.8 | 0 | 0 | 0 | 0 | 113.7 | H24 | H24-S26 PolarHBondContact O-N 3.44Š|
| 27 | S | 68.2 | Low | 61.3 | Low | 94 Ų | 94 | 134 Ų | 134 | 66% | 0.657 | 71% | 0.711 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -84.8 | -6 | 172.7 | 66.8 | 0 | 0 | 0 | 0 | 114.3 | R25 P29 | R25-S27 PolarHBondContact O-N 3.41Å; S27-P29 WeakPolarHBondContact O-CD 3.44Å |
| 28 | C | 53.5 | Low | 59.8 | Low | 67 Ų | 67 | 132 Ų | 132 | 45% | 0.453 | 71% | 0.711 | S | S | . | * | S | Bend | trans | -89.8 | 111.5 | 175.5 | -162.5 | 0 | 0 | 0 | 0 | 106.8 | H24 R25 L30 | H24-C28 PolarHBondContact CE1-O 3.35Å; H24-C28 PolarHBondContact NE2-O 2.97Å; R25-C28 WeakPolarHBondContact O-CB 3.46Å; R25-C28 PolarHBondContact O-N 3.29Å; C28-L30 PolarHBondContact O-N 2.87Å |
| 29 | P | 59.8 | Low | 58.3 | Low | 108 Ų | 108 | 136.6 Ų | 136.6 | 70% | 0.701 | 73% | 0.726 | S | S | * | * | | | trans | -66.4 | 109.2 | 174.1 | 26.6 | -30.6 | 0 | 0 | 0 | 106.9 | S27 V31 | S27-P29 WeakPolarHBondContact O-CD 3.44Å; P29-V31 VanDerWaalsContact C-N 3.33Å; P29-V31 PolarHBondContact O-N 2.63Å |
| 30 | L | 56.9 | Low | 56.8 | Low | 135 Ų | 135 | 136.6 Ų | 136.6 | 71% | 0.707 | 73% | 0.728 | S | S | * | * | | | trans | -61.3 | 105.1 | 163 | -154.9 | 95.5 | 0 | 0 | 0 | 104.3 | C28 D32 | C28-L30 PolarHBondContact O-N 2.87Å; L30-D32 PolarHBondContact O-N 3.4Å |
| 31 | V | 54.7 | Low | 55.8 | Low | 106 Ų | 106 | 138.2 Ų | 138.2 | 64% | 0.642 | 73% | 0.729 | S | S | * | * | | | trans | -57.8 | 117.1 | 171.1 | 172.4 | 0 | 0 | 0 | 0 | 105.6 | P29 L33 | P29-V31 VanDerWaalsContact C-N 3.33Å; P29-V31 PolarHBondContact O-N 2.63Å; V31-L33 PolarHBondContact O-N 3.12Å; V31-L33 VanDerWaalsContact O-N 3.09Å |
| 32 | D | 52.7 | Low | 54.7 | Low | 116 Ų | 116 | 135.8 Ų | 135.8 | 62% | 0.62 | 73% | 0.73 | S | S | * | * | | | trans | -55.6 | 116 | 179 | -141 | -8.4 | 0 | 0 | 0 | 107.9 | L30 D34 A35 | L30-D32 PolarHBondContact O-N 3.4Å; D32-D34 PolarHBondContact O-N 3.08Å; D32-D34 VanDerWaalsContact O-N 3.13Å; D32-A35 PolarHBondContact O-N 2.88Å |
| 33 | L | 55 | Low | 53.9 | Low | 152 Ų | 152 | 131.3 Ų | 131.3 | 80% | 0.796 | 72% | 0.721 | S | S | * | * | G | 310 helix | trans | -68.4 | -13.1 | -171.2 | -131.2 | 75.8 | 0 | 0 | 0 | 111.9 | V31 A35 | V31-L33 PolarHBondContact O-N 3.12Å; V31-L33 VanDerWaalsContact O-N 3.09Å; L33-A35 PolarHBondContact O-N 3.24Å |
| 34 | D | 51.9 | Low | 53 | Low | 155 Ų | 155 | 129.4 Ų | 129.4 | 83% | 0.829 | 72% | 0.721 | S | S | * | * | G | 310 helix | trans | -76.5 | -4.7 | -178.1 | -69.3 | -22.6 | 0 | 0 | 0 | 113.8 | D32 | D32-D34 PolarHBondContact O-N 3.08Å; D32-D34 VanDerWaalsContact O-N 3.13Å |
| 35 | A | 48 | Very low | 52.2 | Low | 84 Ų | 84 | 129.1 Ų | 129.1 | 69% | 0.694 | 73% | 0.73 | S | S | * | * | G | 310 helix | trans | -108.1 | 5.5 | -178.4 | 0 | 0 | 0 | 0 | 0 | 115.4 | D32 L33 | D32-A35 PolarHBondContact O-N 2.88Å; L33-A35 PolarHBondContact O-N 3.24Å |
| 36 | V | 41.8 | Very low | 51.7 | Low | 94 Ų | 94 | 130.3 Ų | 130.3 | 57% | 0.57 | 74% | 0.735 | S | S | * | * | | | trans | -99.1 | 95.2 | 178.7 | 178.7 | 0 | 0 | 0 | 0 | 110.3 | T38 | V36-T38 PolarHBondContact O-N 3.19Š|
| 37 | T | 46.3 | Very low | 51 | Low | 120 Ų | 120 | 132.2 Ų | 132.2 | 74% | 0.736 | 73% | 0.732 | S | S | * | * | | | trans | -44.5 | 128.4 | 151.9 | 31.7 | 0 | 0 | 0 | 0 | 108.7 | H39 | T37-H39 VanDerWaalsContact C-N 3.25Å; T37-H39 PolarHBondContact O-N 2.89Å |
| 38 | T | 47.1 | Very low | 50.1 | Low | 129 Ų | 129 | 132.7 Ų | 132.7 | 79% | 0.791 | 74% | 0.735 | S | S | * | * | | | trans | -52.9 | 74 | -170.6 | 61.6 | 0 | 0 | 0 | 0 | 113.9 | V36 Q40 | V36-T38 PolarHBondContact O-N 3.19Å; T38-Q40 PolarHBondContact O-N 3.16Å |
| 39 | H | 45.6 | Very low | 50 | Low | 165 Ų | 165 | 139.1 Ų | 139.1 | 76% | 0.764 | 76% | 0.761 | S | S | * | * | | | trans | -74.7 | 106.1 | 160.8 | -97 | -71 | 0 | 0 | 0 | 106.6 | T37 R41 | T37-H39 VanDerWaalsContact C-N 3.25Å; T37-H39 PolarHBondContact O-N 2.89Å; H39-R41 PolarHBondContact O-N 2.95Å |
| 40 | Q | 47 | Very low | 49.5 | Very low | 185 Ų | 185 | 136.8 Ų | 136.8 | 86% | 0.864 | 76% | 0.756 | S | S | * | * | | | trans | -52 | 76.3 | 171.6 | -67.7 | -92.8 | -5 | 0 | 0 | 110.5 | T38 S42 | T38-Q40 PolarHBondContact O-N 3.16Å; Q40-S42 PolarHBondContact O-N 2.85Å |
| 41 | R | 45 | Very low | 48.9 | Very low | 225 Ų | 225 | 139.2 Ų | 139.2 | 85% | 0.849 | 77% | 0.766 | S | S | * | * | | | trans | -73.3 | 109.1 | 163.5 | -82.7 | -176.2 | 138.5 | -133.1 | -1.8 | 105.6 | H39 S43 | H39-R41 PolarHBondContact O-N 2.95Å; R41-S43 PolarHBondContact O-N 3.13Å |
| 42 | S | 48.6 | Very low | 48.8 | Very low | 116 Ų | 116 | 141.7 Ų | 141.7 | 81% | 0.811 | 78% | 0.781 | S | S | * | * | | | trans | -68.8 | 65 | 172.1 | 47.5 | 0 | 0 | 0 | 0 | 110.9 | Q40 V44 | Q40-S42 PolarHBondContact O-N 2.85Å; S42-V44 PolarHBondContact O-N 2.99Å |
| 43 | S | 48.3 | Very low | 48.5 | Very low | 104 Ų | 104 | 143.7 Ų | 143.7 | 73% | 0.727 | 79% | 0.786 | S | S | * | * | | | trans | -87 | 94 | 163.3 | 57.9 | 0 | 0 | 0 | 0 | 108 | R41 S45 | R41-S43 PolarHBondContact O-N 3.13Å; S43-S45 VanDerWaalsContact C-N 3.35Å; S43-S45 PolarHBondContact O-N 2.93Å |
| 44 | V | 49.4 | Very low | 47.7 | Very low | 128 Ų | 128 | 142.8 Ų | 142.8 | 78% | 0.776 | 78% | 0.782 | S | S | * | * | | | trans | -74.4 | 89.7 | 171.3 | -74.2 | 0 | 0 | 0 | 0 | 109.4 | S42 R46 | S42-V44 PolarHBondContact O-N 2.99Å; V44-R46 PolarHBondContact O-N 3.41Å |
| 45 | S | 47 | Very low | 47.6 | Very low | 98 Ų | 98 | 144 Ų | 144 | 69% | 0.685 | 79% | 0.788 | S | S | * | * | | | trans | -70.7 | 108.4 | 163.8 | -154.6 | 0 | 0 | 0 | 0 | 107.4 | S43 M47 | S43-S45 VanDerWaalsContact C-N 3.35Å; S43-S45 PolarHBondContact O-N 2.93Å; S45-M47 PolarHBondContact O-N 2.82Å |
| 46 | R | 56.8 | Low | 47.8 | Very low | 226 Ų | 226 | 147.1 Ų | 147.1 | 85% | 0.853 | 79% | 0.793 | S | S | * | * | S | Bend | trans | -75.3 | 50.5 | -176.5 | -66.6 | -168.9 | -75.2 | 164.2 | -5.5 | 112 | V44 | V44-R46 PolarHBondContact O-N 3.41Š|
| 47 | M | 48.7 | Very low | 47.8 | Very low | 170 Ų | 170 | 150.1 Ų | 150.1 | 84% | 0.837 | 80% | 0.803 | S | S | * | * | | | trans | -179.6 | 75.7 | 167.7 | 39.9 | -162.7 | 68.3 | 0 | 0 | 110.2 | S45 | S45-M47 PolarHBondContact O-N 2.82Š|
| 48 | S | 48.1 | Very low | 47.8 | Very low | 103 Ų | 103 | 149.2 Ų | 149.2 | 72% | 0.72 | 80% | 0.799 | S | S | * | * | | | trans | -135.9 | 86.5 | 152.8 | 73.9 | 0 | 0 | 0 | 0 | 108.9 | G50 | S48-G50 PolarHBondContact O-N 2.91Š|
| 49 | M | 51.8 | Low | 47.8 | Very low | 203 Ų | 203 | 148.7 Ų | 148.7 | 100% | 1 | 80% | 0.796 | S | S | * | * | | | trans | -81.8 | 92.4 | 159.2 | -75.3 | -66.2 | -70.7 | 0 | 0 | 106.3 | | |
| 50 | G | 49.8 | Very low | 47.8 | Very low | 59 Ų | 59 | 146.8 Ų | 146.8 | 61% | 0.608 | 80% | 0.799 | S | S | * | * | | | trans | -160.2 | 117.2 | -179.3 | 0 | 0 | 0 | 0 | 0 | 112.3 | S48 | S48-G50 PolarHBondContact O-N 2.91Š|
| 51 | M | 44.4 | Very low | 47.4 | Very low | 185 Ų | 185 | 146.3 Ų | 146.3 | 91% | 0.911 | 80% | 0.797 | S | S | * | * | | | trans | 78.8 | 79.2 | 164.7 | -48.2 | -66.9 | -110.5 | 0 | 0 | 116.5 | H53 | M51-H53 PolarHBondContact O-N 3.34Å; M51-H53 VanDerWaalsContact O-N 3.15Å |
| 52 | V | 51.3 | Low | 47 | Very low | 158 Ų | 158 | 144.4 Ų | 144.4 | 96% | 0.958 | 80% | 0.795 | S | S | * | * | | | trans | -66.3 | 97.9 | 152.1 | -98.8 | 0 | 0 | 0 | 0 | 109.1 | | |
| 53 | H | 46.3 | Very low | 46.9 | Very low | 158 Ų | 158 | 144 Ų | 144 | 73% | 0.731 | 80% | 0.799 | S | S | * | * | | | trans | -149.8 | 91.5 | 152.2 | 120.6 | -88.5 | 0 | 0 | 0 | 107.7 | M51 | M51-H53 PolarHBondContact O-N 3.34Å; M51-H53 VanDerWaalsContact O-N 3.15Å |
| 54 | N | 38.4 | Very low | 46.7 | Very low | 133 Ų | 133 | 142.1 Ų | 142.1 | 71% | 0.711 | 79% | 0.79 | S | S | * | * | | | trans | -177.4 | 123.5 | 136.6 | -130.2 | -66.9 | 0 | 0 | 0 | 108.2 | N56 | N54-N56 PolarHBondContact O-N 2.92Š|
| 55 | L | 50.1 | Low | 46.4 | Very low | 181 Ų | 181 | 146.1 Ų | 146.1 | 95% | 0.948 | 79% | 0.793 | S | S | * | * | S | Bend | trans | -72.5 | 70.4 | 177.9 | -72.5 | 149.9 | 0 | 0 | 0 | 110.1 | | |
| 56 | N | 52 | Low | 46.2 | Very low | 150 Ų | 150 | 147 Ų | 147 | 80% | 0.802 | 79% | 0.789 | S | S | * | * | | | trans | -169.3 | 62.8 | 159.7 | -160.2 | 42.3 | 0 | 0 | 0 | 112.4 | N54 | N54-N56 PolarHBondContact O-N 2.92Š|
| 57 | M | 42.1 | Very low | 45.7 | Very low | 157 Ų | 157 | 141 Ų | 141 | 77% | 0.773 | 78% | 0.78 | S | S | * | * | | | trans | -107.3 | 126.3 | 168.9 | -119.5 | -75.4 | 124.3 | 0 | 0 | 107.9 | T59 | M57-T59 PolarHBondContact O-N 3.03Š|
| 58 | P | 45.8 | Very low | 45.6 | Very low | 101 Ų | 101 | 139.1 Ų | 139.1 | 66% | 0.656 | 77% | 0.774 | S | S | * | * | | | trans | -63.7 | 110.2 | 173.4 | 26 | -30.9 | 0 | 0 | 0 | 107.6 | C60 | P58-C60 PolarHBondContact O-N 3.48Š|
| 59 | T | 46.7 | Very low | 45.5 | Very low | 118 Ų | 118 | 141.4 Ų | 141.4 | 72% | 0.724 | 78% | 0.776 | S | S | * | * | | | trans | -48.2 | 116.9 | 170.4 | -64 | 0 | 0 | 0 | 0 | 108.4 | M57 Q61 | M57-T59 PolarHBondContact O-N 3.03Å; T59-Q61 HydrophobicContact CG2-CG 4.48Å; T59-Q61 PolarHBondContact O-N 2.93Å |
| 60 | C | 46.1 | Very low | 45.3 | Very low | 124 Ų | 124 | 143 Ų | 143 | 84% | 0.838 | 77% | 0.773 | S | S | * | * | | | trans | -62.8 | 91.5 | 166.8 | -57.9 | 0 | 0 | 0 | 0 | 107.1 | P58 F62 | P58-C60 PolarHBondContact O-N 3.48Å; C60-F62 PolarHBondContact O-N 2.96Å |
| 61 | Q | 39.2 | Very low | 44.9 | Very low | 175 Ų | 175 | 144.4 Ų | 144.4 | 82% | 0.818 | 78% | 0.778 | S | S | * | * | | | trans | -63.4 | 109.7 | 172.9 | -66.4 | -176.1 | 11.4 | 0 | 0 | 107.3 | T59 A63 | T59-Q61 HydrophobicContact CG2-CG 4.48Å; T59-Q61 PolarHBondContact O-N 2.93Å; Q61-A63 PolarHBondContact O-N 3.08Å; Q61-A63 VanDerWaalsContact O-N 3.16Å |
| 62 | F | 36.9 | Very low | 44.7 | Very low | 185 Ų | 185 | 145.8 Ų | 145.8 | 81% | 0.811 | 78% | 0.779 | S | S | * | * | | | trans | -62.6 | 113.1 | 171.6 | -179 | -112.8 | 0 | 0 | 0 | 108.2 | C60 A64 | C60-F62 PolarHBondContact O-N 2.96Å; F62-A64 HydrophobicContact CD1-CB 3.42Å; F62-A64 VanDerWaalsContact CD1-CB 3.42Å; F62-A64 HydrophobicContact CE1-CB 3.16Å; F62-A64 HydrophobicContact CG-CB 4.44Å; F62-A64 HydrophobicContact CZ-CB 4Å; F62-A64 PolarHBondContact O-N 2.76Å |
| 63 | A | 46.7 | Very low | 44.1 | Very low | 107 Ų | 107 | 141.6 Ų | 141.6 | 88% | 0.884 | 77% | 0.768 | S | S | * | * | | | trans | -75.2 | 52.4 | -174.5 | 0 | 0 | 0 | 0 | 0 | 113.1 | Q61 | Q61-A63 PolarHBondContact O-N 3.08Å; Q61-A63 VanDerWaalsContact O-N 3.16Å |
| 64 | A | 42.5 | Very low | 43.9 | Very low | 66 Ų | 66 | 145.3 Ų | 145.3 | 55% | 0.545 | 78% | 0.778 | S | S | . | * | | | trans | -104.4 | 8.2 | 178.4 | 0 | 0 | 0 | 0 | 0 | 114.8 | F62 | F62-A64 HydrophobicContact CD1-CB 3.42Å; F62-A64 VanDerWaalsContact CD1-CB 3.42Å; F62-A64 HydrophobicContact CE1-CB 3.16Å; F62-A64 HydrophobicContact CG-CB 4.44Å; F62-A64 HydrophobicContact CZ-CB 4Å; F62-A64 PolarHBondContact O-N 2.76Å |
| 65 | Y | 44.3 | Very low | 44.4 | Very low | 211 Ų | 211 | 143.3 Ų | 143.3 | 83% | 0.827 | 78% | 0.78 | S | S | * | * | | | trans | -149.2 | 98.2 | 172.2 | -159.1 | -100.6 | 0 | 0 | 0 | 112.8 | | |
| 66 | N | 41.9 | Very low | 44.1 | Very low | 116 Ų | 116 | 139.3 Ų | 139.3 | 62% | 0.62 | 77% | 0.767 | S | S | * | * | | | trans | -150.2 | 120.9 | 155.7 | -163.5 | -40.9 | 0 | 0 | 0 | 110.7 | N68 | N66-N68 VanDerWaalsContact C-N 3.33Å; N66-N68 PolarHBondContact O-N 3.41Å; N66-N68 PolarHBondContact OD1-N 3.09Å |
| 67 | P | 47.2 | Very low | 44 | Very low | 101 Ų | 101 | 140 Ų | 140 | 66% | 0.656 | 77% | 0.765 | S | S | * | * | | | trans | -83 | 9.4 | -169.6 | 33.5 | -36.1 | 0 | 0 | 0 | 115.6 | | |
| 68 | N | 45.7 | Very low | 44.4 | Very low | 131 Ų | 131 | 138 Ų | 138 | 70% | 0.701 | 76% | 0.761 | S | S | * | * | | | trans | -100 | 29 | -170.9 | -86.6 | -72 | 0 | 0 | 0 | 116.2 | N66 Y70 | N66-N68 VanDerWaalsContact C-N 3.33Å; N66-N68 PolarHBondContact O-N 3.41Å; N66-N68 PolarHBondContact OD1-N 3.09Å; N68-Y70 PolarHBondContact O-N 3.13Å |
| 69 | I | 45.6 | Very low | 44.8 | Very low | 151 Ų | 151 | 137.8 Ų | 137.8 | 77% | 0.774 | 76% | 0.762 | S | S | * | * | | | trans | -75 | 11.1 | -174 | -56.4 | 175.2 | 0 | 0 | 0 | 114 | | |
| 70 | Y | 49.4 | Very low | 45.4 | Very low | 237 Ų | 237 | 135.9 Ų | 135.9 | 93% | 0.929 | 76% | 0.758 | S | S | * | * | | | trans | -111.8 | 66.9 | 171.9 | -70.6 | -79.9 | 0 | 0 | 0 | 112 | N68 | N68-Y70 PolarHBondContact O-N 3.13Š|
| 71 | A | 40.7 | Very low | 46 | Very low | 88 Ų | 88 | 135.6 Ų | 135.6 | 73% | 0.727 | 76% | 0.757 | S | S | * | * | | | trans | -141.7 | 97.2 | 161.3 | 0 | 0 | 0 | 0 | 0 | 110.1 | | |
| 72 | K | 39.4 | Very low | 46.8 | Very low | 213 Ų | 213 | 137.4 Ų | 137.4 | 93% | 0.926 | 76% | 0.757 | S | S | * | * | | | trans | 20.4 | 125.5 | 153 | -72.5 | -171.9 | 176.1 | -174.3 | 0 | 118.6 | | |
| 73 | G | 38.5 | Very low | 47.7 | Very low | 71 Ų | 71 | 133.7 Ų | 133.7 | 73% | 0.732 | 75% | 0.752 | S | S | * | * | | | trans | 106.8 | 87.8 | 138.3 | 0 | 0 | 0 | 0 | 0 | 115.2 | | |
| 74 | Y | 43.7 | Very low | 48.5 | Very low | 236 Ų | 236 | 140.6 Ų | 140.6 | 93% | 0.925 | 76% | 0.755 | S | S | * | * | | | trans | 15.7 | 118.2 | 148.6 | -71.3 | -88.9 | 0 | 0 | 0 | 120.3 | | |
| 75 | A | 48.4 | Very low | 49.5 | Very low | 91 Ų | 91 | 145.7 Ų | 145.7 | 75% | 0.752 | 77% | 0.767 | S | S | * | * | | | trans | 75.3 | 70.7 | 141.6 | 0 | 0 | 0 | 0 | 0 | 119 | H77 | A75-H77 PolarHBondContact O-N 3.29Š|
| 76 | S | 42.7 | Very low | 50.2 | Low | 97 Ų | 97 | 143.6 Ų | 143.6 | 68% | 0.678 | 77% | 0.77 | S | S | * | * | | | trans | -78.7 | 115.9 | 150 | -169.6 | 0 | 0 | 0 | 0 | 109.5 | V78 | S76-V78 PolarHBondContact O-N 3.41Š|
| 77 | H | 50.3 | Low | 51.2 | Low | 165 Ų | 165 | 142.3 Ų | 142.3 | 76% | 0.764 | 77% | 0.77 | S | S | * | * | | | trans | -66.9 | 44.8 | -176.4 | 45.2 | -89 | 0 | 0 | 0 | 113.6 | A75 S79 | A75-H77 PolarHBondContact O-N 3.29Å; H77-S79 PolarHBondContact O-N 2.9Å |
| 78 | V | 50.2 | Low | 51.6 | Low | 113 Ų | 113 | 143.7 Ų | 143.7 | 69% | 0.685 | 78% | 0.776 | S | S | * | * | | | trans | -80.6 | 79.1 | 173.4 | -174.7 | 0 | 0 | 0 | 0 | 108.5 | S76 A80 | S76-V78 PolarHBondContact O-N 3.41Å; V78-A80 HydrophobicContact CG1-CB 3.91Å; V78-A80 PolarHBondContact O-N 3.38Å |
| 79 | S | 53.9 | Low | 52.2 | Low | 97 Ų | 97 | 146.4 Ų | 146.4 | 68% | 0.678 | 78% | 0.782 | S | S | * | * | | | trans | -74.9 | 60.3 | 169.4 | -53.4 | 0 | 0 | 0 | 0 | 109.6 | H77 | H77-S79 PolarHBondContact O-N 2.9Š|
| 80 | A | 59.5 | Low | 52.8 | Low | 79 Ų | 79 | 145.5 Ų | 145.5 | 65% | 0.653 | 78% | 0.784 | S | S | * | * | | | trans | -85.9 | 112.4 | 172.6 | 0 | 0 | 0 | 0 | 0 | 108.9 | V78 | V78-A80 HydrophobicContact CG1-CB 3.91Å; V78-A80 PolarHBondContact O-N 3.38Å |
| 81 | S | 59.1 | Low | 53 | Low | 117 Ų | 117 | 137.3 Ų | 137.3 | 82% | 0.818 | 77% | 0.771 | S | S | * | * | | | trans | 65.4 | 68.4 | 173 | -175.2 | 0 | 0 | 0 | 0 | 116.3 | | |
| 82 | R | 55.3 | Low | 53.8 | Low | 213 Ų | 213 | 138 Ų | 138 | 80% | 0.804 | 78% | 0.778 | S | S | * | * | | | trans | -94.6 | 127.4 | 154.7 | -66.9 | -173.2 | -178.6 | -130.9 | 0.5 | 109.2 | R84 | R82-R84 PolarHBondContact O-N 2.83Š|
| 83 | P | 57 | Low | 54.3 | Low | 108 Ų | 108 | 131.6 Ų | 131.6 | 70% | 0.701 | 76% | 0.759 | S | S | * | * | | | trans | -54.2 | 133.1 | 171.3 | -22 | 31.8 | 0 | 0 | 0 | 109.6 | Q85 | P83-Q85 VanDerWaalsContact C-N 3.35Å; P83-Q85 PolarHBondContact O-N 3.32Å |
| 84 | R | 63.2 | Low | 55.1 | Low | 252 Ų | 252 | 134.6 Ų | 134.6 | 95% | 0.951 | 76% | 0.764 | S | S | * | * | | | trans | -60.2 | 99.7 | 169.8 | -84.4 | -177.2 | 165.5 | -88.3 | 1.3 | 108 | R82 | R82-R84 PolarHBondContact O-N 2.83Š|
| 85 | Q | 63.8 | Low | 55.6 | Low | 172 Ų | 172 | 127.9 Ų | 127.9 | 80% | 0.804 | 75% | 0.751 | S | S | * | * | | | trans | -83.5 | 137.5 | 162 | -66.5 | -159.5 | -26.1 | 0 | 0 | 107.9 | P83 S87 | P83-Q85 VanDerWaalsContact C-N 3.35Å; P83-Q85 PolarHBondContact O-N 3.32Å; Q85-S87 PolarHBondContact O-N 3.32Å |
| 86 | N | 58.8 | Low | 55.6 | Low | 168 Ų | 168 | 131.3 Ų | 131.3 | 90% | 0.898 | 75% | 0.751 | S | S | * | * | | | trans | -57.2 | 111.4 | 171.7 | -81.9 | -11.9 | 0 | 0 | 0 | 108.7 | V88 | N86-V88 PolarHBondContact O-N 3.33Š|
| 87 | S | 62.7 | Low | 56 | Low | 89 Ų | 89 | 137.4 Ų | 137.4 | 62% | 0.622 | 76% | 0.761 | S | S | * | * | | | trans | -88.4 | 95 | 178.8 | 59.4 | 0 | 0 | 0 | 0 | 109.2 | Q85 F89 | Q85-S87 PolarHBondContact O-N 3.32Å; S87-F89 PolarHBondContact O-N 3.01Å |
| 88 | V | 56 | Low | 56.2 | Low | 129 Ų | 129 | 136.8 Ų | 136.8 | 78% | 0.782 | 76% | 0.762 | S | S | * | * | | | trans | -80.6 | 97.3 | 157.3 | 176.3 | 0 | 0 | 0 | 0 | 106.5 | N86 V90 | N86-V88 PolarHBondContact O-N 3.33Å; V88-V90 HydrophobicContact CG1-CG2 4.02Å |
| 89 | F | 58.4 | Low | 56.6 | Low | 188 Ų | 188 | 138.8 Ų | 138.8 | 83% | 0.825 | 77% | 0.766 | S | S | * | * | | | trans | -100.3 | 104.8 | 162.2 | -76.7 | -78.3 | 0 | 0 | 0 | 107.8 | S87 | S87-F89 PolarHBondContact O-N 3.01Š|
| 90 | V | 57.1 | Low | 57 | Low | 132 Ų | 132 | 139.9 Ų | 139.9 | 80% | 0.8 | 77% | 0.771 | S | S | * | * | | | trans | -105.4 | 121.8 | 159.4 | -177.1 | 0 | 0 | 0 | 0 | 105.7 | V88 | V88-V90 HydrophobicContact CG1-CG2 4.02Š|
| 91 | G | 53.4 | Low | 57 | Low | 65 Ų | 65 | 146.1 Ų | 146.1 | 67% | 0.67 | 78% | 0.778 | S | S | * | * | | | trans | -64.1 | -177.9 | -169.8 | 0 | 0 | 0 | 0 | 0 | 115 | S93 | G91-S93 PolarHBondContact O-N 2.85Š|
| 92 | A | 58.1 | Low | 57.1 | Low | 104 Ų | 104 | 145.4 Ų | 145.4 | 86% | 0.86 | 77% | 0.77 | S | S | * | * | | | trans | -49.7 | 99.2 | -171.5 | 0 | 0 | 0 | 0 | 0 | 113.8 | T94 | A92-T94 PolarHBondContact O-N 3.27Š|
| 93 | S | 50 | Low | 57.7 | Low | 77 Ų | 77 | 140.8 Ų | 140.8 | 54% | 0.538 | 77% | 0.767 | S | S | . | * | | | trans | -82.3 | 99.3 | 153.5 | 64.8 | 0 | 0 | 0 | 0 | 107.3 | G91 S95 | G91-S93 PolarHBondContact O-N 2.85Å; S93-S95 PolarHBondContact O-N 2.67Å |
| 94 | T | 55.2 | Low | 58.1 | Low | 135 Ų | 135 | 145.9 Ų | 145.9 | 83% | 0.828 | 77% | 0.773 | S | S | * | * | S | Bend | trans | -50.4 | 133.2 | 154.5 | -22.7 | 0 | 0 | 0 | 0 | 107.4 | A92 | A92-T94 PolarHBondContact O-N 3.27Š|
| 95 | S | 54.5 | Low | 57.9 | Low | 94 Ų | 94 | 143.1 Ų | 143.1 | 66% | 0.657 | 77% | 0.768 | S | S | * | * | S | Bend | trans | 79.4 | 80.5 | 173.3 | -160.9 | 0 | 0 | 0 | 0 | 117.4 | S93 | S93-S95 PolarHBondContact O-N 2.67Š|
| 96 | H | 48.6 | Very low | 57.7 | Low | 163 Ų | 163 | 141.5 Ų | 141.5 | 76% | 0.755 | 77% | 0.769 | S | S | * | * | S | Bend | trans | -155.7 | -7.6 | 142.8 | -80 | -57.2 | 0 | 0 | 0 | 112.9 | L98 | H96-L98 VanDerWaalsContact C-N 3.3Å; H96-L98 PolarHBondContact O-N 3.41Å |
| 97 | Y | 50.2 | Low | 57.7 | Low | 226 Ų | 226 | 143 Ų | 143 | 89% | 0.886 | 76% | 0.763 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.1 | 2.2 | -178.8 | -73.3 | -78.3 | 0 | 0 | 0 | 116.1 | | |
| 98 | L | 54.8 | Low | 57.7 | Low | 151 Ų | 151 | 141.6 Ų | 141.6 | 79% | 0.791 | 75% | 0.753 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -91.3 | -2.6 | -177.4 | -83.1 | 162.8 | 0 | 0 | 0 | 115 | H96 | H96-L98 VanDerWaalsContact C-N 3.3Å; H96-L98 PolarHBondContact O-N 3.41Å |
| 99 | M | 59.3 | Low | 58.1 | Low | 155 Ų | 155 | 139.3 Ų | 139.3 | 76% | 0.764 | 75% | 0.747 | S | S | * | * | S | Bend | trans | -109.5 | 116.4 | 176.6 | -66.7 | -69.1 | 117.9 | 0 | 0 | 109.6 | R101 | M99-R101 VanDerWaalsContact C-N 3.25Å; M99-R101 PolarHBondContact O-N 3.01Å |
| 100 | P | 61.6 | Low | 58.3 | Low | 120 Ų | 120 | 137.3 Ų | 137.3 | 78% | 0.779 | 74% | 0.742 | S | S | * | * | | | trans | -64.5 | 94.9 | 164.5 | -3.6 | 18.1 | 0 | 0 | 0 | 106.3 | P102 | P100-P102 VanDerWaalsContact O-CD 3.24Å; P100-P102 WeakPolarHBondContact O-CD 3.35Å; P100-P102 VanDerWaalsContact O-N 3.15Å |
| 101 | R | 58.9 | Low | 58.4 | Low | 211 Ų | 211 | 133.5 Ų | 133.5 | 80% | 0.796 | 72% | 0.718 | S | S | * | * | P | Polyproline II helix | trans | -65 | 116.8 | 168.8 | -163.6 | 177.5 | -173.3 | 157.1 | 3.4 | 105.2 | M99 | M99-R101 VanDerWaalsContact C-N 3.25Å; M99-R101 PolarHBondContact O-N 3.01Å |
| 102 | P | 62.2 | Low | 58.7 | Low | 101 Ų | 101 | 135.7 Ų | 135.7 | 66% | 0.656 | 71% | 0.713 | S | S | * | * | P | Polyproline II helix | trans | -55.6 | 143.4 | 177.9 | 20.9 | -29.9 | 0 | 0 | 0 | 108 | P100 R104 | P100-P102 VanDerWaalsContact O-CD 3.24Å; P100-P102 WeakPolarHBondContact O-CD 3.35Å; P100-P102 VanDerWaalsContact O-N 3.15Å; P102-R104 PolarHBondContact O-N 3.21Å; P102-R104 VanDerWaalsContact O-N 3.08Å |
| 103 | P | 67.9 | Low | 58.7 | Low | 116 Ų | 116 | 137.7 Ų | 137.7 | 75% | 0.753 | 71% | 0.705 | S | S | * | * | P | Polyproline II helix | trans | -46.6 | 126 | 179.7 | -18.9 | 23.7 | 0 | 0 | 0 | 107.9 | K105 | P103-K105 VanDerWaalsContact C-N 3.31Å; P103-K105 PolarHBondContact O-N 3.17Å |
| 104 | R | 64.4 | Low | 59.3 | Low | 216 Ų | 216 | 137.3 Ų | 137.3 | 82% | 0.815 | 70% | 0.702 | S | S | * | * | | | trans | -53.4 | 106.5 | 172 | -83 | -175.8 | -73.6 | 120.8 | -2.4 | 105.2 | P102 T106 | P102-R104 PolarHBondContact O-N 3.21Å; P102-R104 VanDerWaalsContact O-N 3.08Å; R104-T106 PolarHBondContact O-N 2.67Å |
| 105 | K | 59.7 | Low | 59.3 | Low | 194 Ų | 194 | 136.9 Ų | 136.9 | 84% | 0.843 | 69% | 0.692 | S | S | * | * | | | trans | -52.9 | 115 | -179.3 | -69.4 | -174.3 | 175.8 | -177.8 | 0 | 105.4 | P103 R107 | P103-K105 VanDerWaalsContact C-N 3.31Å; P103-K105 PolarHBondContact O-N 3.17Å; K105-R107 VanDerWaalsContact C-N 3.27Å; K105-R107 PolarHBondContact O-N 2.78Å |
| 106 | T | 60.8 | Low | 59.5 | Low | 137 Ų | 137 | 136.9 Ų | 136.9 | 84% | 0.84 | 69% | 0.688 | S | S | * | * | | | trans | -54.6 | 101.6 | 167.2 | -48.3 | 0 | 0 | 0 | 0 | 104.7 | R104 S108 | R104-T106 PolarHBondContact O-N 2.67Å; T106-S108 VanDerWaalsContact C-N 3.34Å; T106-S108 PolarHBondContact O-N 3.26Å |
| 107 | R | 58.2 | Low | 60 | Low | 200 Ų | 200 | 134.8 Ų | 134.8 | 76% | 0.755 | 68% | 0.682 | S | S | * | * | | | trans | -63.2 | 107.1 | 172.4 | -84.5 | -169.1 | 177.4 | -141 | 5.8 | 104.8 | K105 D111 | K105-R107 VanDerWaalsContact C-N 3.27Å; K105-R107 PolarHBondContact O-N 2.78Å; R107-D111 WeakPolarHBondContact CD-OD2 3.08Å; R107-D111 IonicContact CZ-OD2 3.46Å; R107-D111 IonicContact NE-OD2 3.74Å; R107-D111 IonicContact NH1-OD2 2.63Å; R107-D111 PolarHBondContact NH1-OD2 2.9Å |
| 108 | S | 63.3 | Low | 60.2 | Low | 60 Ų | 60 | 130 Ų | 130 | 42% | 0.42 | 67% | 0.671 | S | S | . | * | | | trans | -59.1 | 145.5 | 173.3 | 177.8 | 0 | 0 | 0 | 0 | 108.3 | T106 M110 D111 | T106-S108 VanDerWaalsContact C-N 3.34Å; T106-S108 PolarHBondContact O-N 3.26Å; S108-M110 PolarHBondContact O-N 3.31Å; S108-M110 VanDerWaalsContact OG-CG 3.27Å; S108-M110 WeakPolarHBondContact OG-CG 3.38Å; S108-M110 PolarHBondContact OG-SD 3.36Å; S108-M110 VanDerWaalsContact OG-SD 3.41Å; S108-D111 PolarHBondContact O-N 3.15Å; S108-D111 VanDerWaalsContact O-N 3.08Å |
| 109 | A | 62.7 | Low | 60.3 | Low | 80 Ų | 80 | 130.5 Ų | 130.5 | 66% | 0.661 | 67% | 0.669 | S | S | * | * | G | 310 helix | trans | -58.3 | -6 | 174.9 | 0 | 0 | 0 | 0 | 0 | 113.9 | D111 L112 | A109-D111 PolarHBondContact O-N 2.85Å; A109-L112 WeakPolarHBondContact O-CG 3.27Å; A109-L112 PolarHBondContact O-N 2.89Å |
| 110 | M | 63 | Low | 60.2 | Low | 147 Ų | 147 | 127.4 Ų | 127.4 | 72% | 0.724 | 66% | 0.663 | S | S | * | * | G | 310 helix | trans | -67.8 | -17.5 | 172.5 | -60.7 | 171.6 | 177.2 | 0 | 0 | 113.5 | S108 L112 | S108-M110 PolarHBondContact O-N 3.31Å; S108-M110 VanDerWaalsContact OG-CG 3.27Å; S108-M110 WeakPolarHBondContact OG-CG 3.38Å; S108-M110 PolarHBondContact OG-SD 3.36Å; S108-M110 VanDerWaalsContact OG-SD 3.41Å; M110-L112 PolarHBondContact O-N 3.06Å |
| 111 | D | 60.2 | Low | 59.9 | Low | 52 Ų | 52 | 125.9 Ų | 125.9 | 28% | 0.278 | 66% | 0.661 | S | S | . | * | G | 310 helix | trans | -76.5 | -9 | 177.9 | -163.1 | 29.8 | 0 | 0 | 0 | 113.3 | R107 S108 A109 H113 S114 | R107-D111 WeakPolarHBondContact CD-OD2 3.08Å; R107-D111 IonicContact CZ-OD2 3.46Å; R107-D111 IonicContact NE-OD2 3.74Å; R107-D111 IonicContact NH1-OD2 2.63Å; R107-D111 PolarHBondContact NH1-OD2 2.9Å; S108-D111 PolarHBondContact O-N 3.15Å; S108-D111 VanDerWaalsContact O-N 3.08Å; A109-D111 PolarHBondContact O-N 2.85Å; D111-H113 PolarHBondContact O-N 3.5Å; D111-S114 PolarHBondContact O-N 2.92Å |
| 112 | L | 60.2 | Low | 59.5 | Low | 110 Ų | 110 | 124 Ų | 124 | 58% | 0.576 | 66% | 0.661 | S | S | * | * | H | α-helix | trans | -61.6 | -32.1 | 172.9 | -72.2 | 174.1 | 0 | 0 | 0 | 112.2 | A109 M110 S114 M115 V116 | A109-L112 WeakPolarHBondContact O-CG 3.27Å; A109-L112 PolarHBondContact O-N 2.89Å; M110-L112 PolarHBondContact O-N 3.06Å; L112-S114 VanDerWaalsContact C-N 3.3Å; L112-S114 PolarHBondContact O-N 3.02Å; L112-M115 PolarHBondContact O-N 2.85Å; L112-V116 WeakPolarHBondContact O-CG2 3.24Å; L112-V116 PolarHBondContact O-N 2.8Å |
| 113 | H | 57.7 | Low | 58.8 | Low | 147 Ų | 147 | 127.7 Ų | 127.7 | 68% | 0.681 | 67% | 0.67 | S | S | * | * | H | α-helix | trans | -67.7 | -30 | -178.5 | -68.4 | -65.8 | 0 | 0 | 0 | 113 | D111 | D111-H113 PolarHBondContact O-N 3.5Å |
| 114 | S | 61.3 | Low | 57.6 | Low | 69 Ų | 69 | 132.4 Ų | 132.4 | 48% | 0.483 | 70% | 0.696 | S | S | . | * | H | α-helix | trans | -73.2 | -37.1 | 175.2 | -65.4 | 0 | 0 | 0 | 0 | 112 | D111 L112 V116 L117 | D111-S114 PolarHBondContact O-N 2.92Å; L112-S114 VanDerWaalsContact C-N 3.3Å; L112-S114 PolarHBondContact O-N 3.02Å; S114-V116 VanDerWaalsContact C-N 3.27Å; S114-V116 PolarHBondContact O-N 2.84Å; S114-L117 PolarHBondContact O-N 2.98Å |
| 115 | M | 56.8 | Low | 57.2 | Low | 126 Ų | 126 | 128.3 Ų | 128.3 | 62% | 0.621 | 69% | 0.69 | S | S | * | * | H | α-helix | trans | -67 | -25.2 | 179.2 | -69.2 | 177.4 | 57.4 | 0 | 0 | 113.7 | L112 | L112-M115 PolarHBondContact O-N 2.85Å |
| 116 | V | 58.4 | Low | 57.1 | Low | 93 Ų | 93 | 124.8 Ų | 124.8 | 56% | 0.564 | 68% | 0.682 | S | S | * | * | H | α-helix | trans | -78.2 | -25.8 | 179.9 | 173.6 | 0 | 0 | 0 | 0 | 112.2 | L112 S114 | L112-V116 WeakPolarHBondContact O-CG2 3.24Å; L112-V116 PolarHBondContact O-N 2.8Å; S114-V116 VanDerWaalsContact C-N 3.27Å; S114-V116 PolarHBondContact O-N 2.84Å |
| 117 | L | 57.9 | Low | 56.9 | Low | 120 Ų | 120 | 124.1 Ų | 124.1 | 63% | 0.628 | 67% | 0.673 | S | S | * | * | H | α-helix | trans | -73 | -33 | -179.3 | -67.9 | 173.2 | 0 | 0 | 0 | 111.9 | S114 E119 S120 | S114-L117 PolarHBondContact O-N 2.98Å; L117-E119 VanDerWaalsContact C-N 3.3Å; L117-E119 PolarHBondContact O-N 3.16Å; L117-S120 PolarHBondContact O-N 3.43Å; L117-S120 PolarHBondContact O-OG 3.02Å |
| 118 | D | 55.6 | Low | 56.8 | Low | 126 Ų | 126 | 119.6 Ų | 119.6 | 67% | 0.674 | 67% | 0.668 | S | S | * | * | G | 310 helix | trans | -69.8 | -22.4 | 179.5 | -70.1 | -20.6 | 0 | 0 | 0 | 113.3 | S120 | D118-S120 VanDerWaalsContact C-N 3.32Å; D118-S120 PolarHBondContact O-N 3.31Å |
| 119 | E | 56.5 | Low | 56.4 | Low | 160 Ų | 160 | 123.4 Ų | 123.4 | 75% | 0.748 | 68% | 0.684 | S | S | * | * | G | 310 helix | trans | -73.3 | -21.7 | 176.1 | -109.3 | -175.4 | 139.7 | 0 | 0 | 113.3 | L117 | L117-E119 VanDerWaalsContact C-N 3.3Å; L117-E119 PolarHBondContact O-N 3.16Å |
| 120 | S | 55.8 | Low | 56 | Low | 91 Ų | 91 | 126.3 Ų | 126.3 | 64% | 0.636 | 69% | 0.685 | S | S | * | * | G | 310 helix | trans | -87.9 | -11.7 | -178.9 | 68.1 | 0 | 0 | 0 | 0 | 114.3 | L117 D118 | L117-S120 PolarHBondContact O-N 3.43Å; L117-S120 PolarHBondContact O-OG 3.02Å; D118-S120 VanDerWaalsContact C-N 3.32Å; D118-S120 PolarHBondContact O-N 3.31Å |
| 121 | A | 55.6 | Low | 55.5 | Low | 88 Ų | 88 | 124.8 Ų | 124.8 | 73% | 0.727 | 68% | 0.682 | S | S | * | * | S | Bend | trans | -89.7 | -3.4 | -179.6 | 0 | 0 | 0 | 0 | 0 | 113.4 | | |
| 122 | E | 52.2 | Low | 55.2 | Low | 172 Ų | 172 | 130.4 Ų | 130.4 | 80% | 0.804 | 71% | 0.713 | S | S | * | * | S | Bend | trans | -112.6 | 12.2 | -176.1 | -139.2 | 177.2 | -169.4 | 0 | 0 | 113.9 | | |
| 123 | Q | 47.4 | Very low | 54.7 | Low | 178 Ų | 178 | 132.1 Ų | 132.1 | 83% | 0.832 | 73% | 0.725 | S | S | * | * | | | trans | -115.4 | 94.4 | 165.9 | -86.4 | 177.6 | 8.5 | 0 | 0 | 110.2 | | |
| 124 | V | 41.6 | Very low | 54.5 | Low | 215 Ų | 215 | 130.7 Ų | 130.7 | 100% | 1.303 | 73% | 0.729 | S | S | * | * | | | trans | -56.1 | 0 | 160 | 175 | 0 | 0 | 0 | 0 | 110.8 | | |