| 1 | M | 50 | Low | 58.9 | Low | 245 Ų | 245 | 169.5 Ų | 169.5 | 100% | 1.207 | 78% | 0.777 | S | S | * | * | | | | 0 | 120.9 | 0 | -68 | -55.6 | 159.4 | 0 | 0 | 108.7 | | |
| 2 | H | 56.4 | Low | 59.3 | Low | 163 Ų | 163 | 164.1 Ų | 164.1 | 76% | 0.755 | 77% | 0.769 | S | S | * | * | | | trans | -78.6 | 134.4 | -165.6 | -94.8 | 164 | 0 | 0 | 0 | 113.3 | | |
| 3 | Y | 53.2 | Low | 59.4 | Low | 200 Ų | 200 | 167.2 Ų | 167.2 | 78% | 0.784 | 77% | 0.77 | S | S | * | * | | | trans | 63.8 | 111.5 | 154.6 | -53.7 | -67.3 | 0 | 0 | 0 | 121.2 | | |
| 4 | M | 64.1 | Low | 59.7 | Low | 188 Ų | 188 | 164.1 Ų | 164.1 | 93% | 0.926 | 76% | 0.76 | S | S | * | * | | | trans | -52.4 | 120.9 | 157.3 | -60.7 | -73.6 | 173 | 0 | 0 | 111.7 | | |
| 5 | Y | 57.9 | Low | 59.8 | Low | 174 Ų | 174 | 159.5 Ų | 159.5 | 68% | 0.682 | 75% | 0.753 | S | S | * | * | | | trans | 178.9 | 94.5 | 141.2 | -171.1 | -107.1 | 0 | 0 | 0 | 113.6 | R8 | Y5-R8 HydrophobicContact CE1-CG 4.32Å; Y5-R8 PolarHBondContact OH-NE 2.89Å |
| 6 | R | 58.3 | Low | 59.9 | Low | 209 Ų | 209 | 159.9 Ų | 159.9 | 79% | 0.789 | 75% | 0.753 | S | S | * | * | | | trans | -175.7 | 138.8 | 155.2 | -134.5 | 161.9 | 176.8 | -112.9 | 5.9 | 109.2 | | |
| 7 | P | 60.5 | Low | 59.9 | Low | 116 Ų | 116 | 163.4 Ų | 163.4 | 75% | 0.753 | 76% | 0.758 | S | S | * | * | | | cis | -122.9 | 140.8 | 21.1 | 22.8 | -0.4 | 0 | 0 | 0 | 115.7 | S9 | P7-S9 PolarHBondContact O-N 2.82Š|
| 8 | R | 62.7 | Low | 59.9 | Low | 190 Ų | 190 | 165.2 Ų | 165.2 | 72% | 0.717 | 76% | 0.763 | S | S | * | * | | | trans | -56.4 | 108.3 | 155.4 | -74.6 | 170.8 | 173.4 | -165.4 | -3 | 108.5 | Y5 R10 | Y5-R8 HydrophobicContact CE1-CG 4.32Å; Y5-R8 PolarHBondContact OH-NE 2.89Å; R8-R10 PolarHBondContact O-N 3.15Å; R8-R10 VanDerWaalsContact O-N 3.09Å |
| 9 | S | 60.3 | Low | 59.8 | Low | 70 Ų | 70 | 163.8 Ų | 163.8 | 49% | 0.49 | 76% | 0.761 | S | S | . | * | | | trans | -45 | 120.8 | 171.6 | 60.9 | 0 | 0 | 0 | 0 | 109.9 | P7 S11 | P7-S9 PolarHBondContact O-N 2.82Å; S9-S11 VanDerWaalsContact C-N 3.29Å |
| 10 | R | 61.5 | Low | 59.6 | Low | 221 Ų | 221 | 159.8 Ų | 159.8 | 83% | 0.834 | 75% | 0.751 | S | S | * | * | | | trans | -84.1 | 0.3 | -177.5 | -75.2 | 176.7 | 172 | 168.7 | -7.4 | 113.7 | R8 | R8-R10 PolarHBondContact O-N 3.15Å; R8-R10 VanDerWaalsContact O-N 3.09Å |
| 11 | S | 62.8 | Low | 59.5 | Low | 88 Ų | 88 | 164.2 Ų | 164.2 | 62% | 0.615 | 76% | 0.761 | S | S | * | * | S | Bend | trans | -86.6 | 134.4 | 176.2 | -29.1 | 0 | 0 | 0 | 0 | 109.7 | S9 R13 | S9-S11 VanDerWaalsContact C-N 3.29Å; S11-R13 PolarHBondContact O-N 3.09Å; S11-R13 VanDerWaalsContact O-N 3.15Å |
| 12 | P | 64.3 | Low | 59.7 | Low | 105 Ų | 105 | 163 Ų | 163 | 68% | 0.682 | 75% | 0.745 | S | S | * | * | | | trans | -58.1 | 123.8 | 175.1 | 22.1 | -29.6 | 0 | 0 | 0 | 109 | I14 | P12-I14 HydrophobicContact CB-CG1 4.23Å; P12-I14 HydrophobicContact CG-CD1 4.37Å; P12-I14 HydrophobicContact CG-CG1 4.33Å; P12-I14 PolarHBondContact O-N 2.99Å |
| 13 | R | 59.6 | Low | 59.3 | Low | 204 Ų | 204 | 165.8 Ų | 165.8 | 77% | 0.77 | 75% | 0.749 | S | S | * | * | | | trans | -69.8 | 82.2 | 172.5 | -68.6 | -176.2 | 178.6 | -171.2 | -2.5 | 108.4 | S11 C15 | S11-R13 PolarHBondContact O-N 3.09Å; S11-R13 VanDerWaalsContact O-N 3.15Å; R13-C15 PolarHBondContact O-N 3.31Å |
| 14 | I | 64.2 | Low | 59.2 | Low | 124 Ų | 124 | 160.1 Ų | 160.1 | 64% | 0.636 | 74% | 0.738 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.4 | 71.1 | 175.9 | -54.9 | 165.6 | 0 | 0 | 0 | 108.4 | P12 | P12-I14 HydrophobicContact CB-CG1 4.23Å; P12-I14 HydrophobicContact CG-CD1 4.37Å; P12-I14 HydrophobicContact CG-CG1 4.33Å; P12-I14 PolarHBondContact O-N 2.99Å |
| 15 | C | 61.5 | Low | 58.8 | Low | 96 Ų | 96 | 163.5 Ų | 163.5 | 65% | 0.649 | 74% | 0.741 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -148 | 9.2 | 171.6 | 31 | 0 | 0 | 0 | 0 | 115.5 | R13 | R13-C15 PolarHBondContact O-N 3.31Š|
| 16 | H | 60.7 | Low | 58.8 | Low | 165 Ų | 165 | 160 Ų | 160 | 76% | 0.764 | 74% | 0.742 | S | S | * | * | S | Bend | trans | -120.8 | 6.4 | 164.5 | -59 | -45.7 | 0 | 0 | 0 | 113.4 | F18 | H16-F18 PolarHBondContact O-N 3.21Š|
| 17 | R | 60.8 | Low | 58.7 | Low | 219 Ų | 219 | 161.8 Ų | 161.8 | 83% | 0.826 | 75% | 0.748 | S | S | * | * | | | trans | -94.3 | 22.9 | -169.7 | -145.2 | 179.1 | -177.4 | -162.6 | -0.3 | 114.8 | | |
| 18 | F | 59 | Low | 58.6 | Low | 197 Ų | 197 | 161.2 Ų | 161.2 | 86% | 0.864 | 75% | 0.747 | S | S | * | * | | | trans | -133.9 | 51.9 | 170.2 | -74.9 | -76 | 0 | 0 | 0 | 112 | H16 | H16-F18 PolarHBondContact O-N 3.21Š|
| 19 | I | 57.7 | Low | 58.2 | Low | 139 Ų | 139 | 163 Ų | 163 | 71% | 0.713 | 75% | 0.754 | S | S | * | * | | | trans | -108.1 | 107.7 | 160.3 | -54.5 | 177.5 | 0 | 0 | 0 | 105.9 | R21 | I19-R21 PolarHBondContact O-N 3.11Š|
| 20 | S | 57.4 | Low | 57.9 | Low | 82 Ų | 82 | 161.7 Ų | 161.7 | 57% | 0.573 | 75% | 0.745 | S | S | * | * | | | trans | -62.1 | 109.3 | 168.6 | 68.4 | 0 | 0 | 0 | 0 | 107.1 | Y22 R23 | S20-Y22 PolarHBondContact O-N 2.68Å; S20-R23 PolarHBondContact O-N 3.41Å; S20-R23 VanDerWaalsContact O-N 3.11Å |
| 21 | R | 55.7 | Low | 57.8 | Low | 253 Ų | 253 | 155.6 Ų | 155.6 | 96% | 0.955 | 73% | 0.733 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57 | -7.4 | 174.7 | -99.3 | 178.1 | -76.8 | -161.4 | -2 | 113.1 | I19 | I19-R21 PolarHBondContact O-N 3.11Š|
| 22 | Y | 54.1 | Low | 57.4 | Low | 219 Ų | 219 | 161.8 Ų | 161.8 | 86% | 0.859 | 75% | 0.745 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -89.7 | -17 | 180 | -147.7 | -99.8 | 0 | 0 | 0 | 114.1 | S20 S24 | S20-Y22 PolarHBondContact O-N 2.68Å; Y22-S24 PolarHBondContact O-N 2.97Å |
| 23 | R | 49.1 | Very low | 56.9 | Low | 222 Ų | 222 | 166.9 Ų | 166.9 | 84% | 0.838 | 75% | 0.751 | S | S | * | * | S | Bend | trans | -85.6 | 68.7 | 174.1 | -143.3 | 176.9 | -162.3 | -120 | 4.8 | 111.7 | S20 | S20-R23 PolarHBondContact O-N 3.41Å; S20-R23 VanDerWaalsContact O-N 3.11Å |
| 24 | S | 51.3 | Low | 57.1 | Low | 81 Ų | 81 | 162.8 Ų | 162.8 | 57% | 0.566 | 74% | 0.743 | S | S | * | * | | | | 66.9 | 85.9 | 127.8 | -36.1 | 0 | 0 | 0 | 0 | 116.5 | Y22 S26 | Y22-S24 PolarHBondContact O-N 2.97Å; S24-S26 PolarHBondContact O-N 2.85Å |
| 25 | R | 56 | Low | 57.3 | Low | 260 Ų | 260 | 168 Ų | 168 | 98% | 0.981 | 76% | 0.755 | S | S | * | * | S | Bend | | 10.2 | 9.9 | 124.1 | -78.8 | 173.1 | 168.4 | 166.2 | -4 | 122.7 | | |
| 26 | S | 57.3 | Low | 57.2 | Low | 100 Ų | 100 | 167 Ų | 167 | 70% | 0.699 | 74% | 0.742 | S | S | * | * | | | trans | -122.5 | 59.5 | -175.3 | -49.9 | 0 | 0 | 0 | 0 | 110.2 | S24 S28 | S24-S26 PolarHBondContact O-N 2.85Å; S26-S28 PolarHBondContact O-N 3.49Å |
| 27 | R | 55.3 | Low | 57.4 | Low | 247 Ų | 247 | 163.9 Ų | 163.9 | 93% | 0.932 | 74% | 0.737 | S | S | * | * | | | trans | -72.1 | 83.1 | 157.1 | -110.9 | -178.4 | -180 | 124.8 | -1.9 | 106.9 | R29 | R27-R29 PolarHBondContact O-N 3.5Š|
| 28 | S | 58.4 | Low | 57.1 | Low | 103 Ų | 103 | 161.7 Ų | 161.7 | 72% | 0.72 | 73% | 0.734 | S | S | * | * | | | trans | -25.9 | 98.4 | 159.4 | 173.7 | 0 | 0 | 0 | 0 | 110.1 | S26 S30 | S26-S28 PolarHBondContact O-N 3.49Å; S28-S30 VanDerWaalsContact C-N 3.32Å; S28-S30 PolarHBondContact O-N 2.81Å |
| 29 | R | 55.2 | Low | 57 | Low | 228 Ų | 228 | 162.7 Ų | 162.7 | 86% | 0.86 | 73% | 0.732 | S | S | * | * | | | trans | -69.8 | 106.7 | 151.6 | -84 | 178.3 | 171.5 | 162.2 | -1.8 | 103.3 | R27 | R27-R29 PolarHBondContact O-N 3.5Š|
| 30 | S | 54.7 | Low | 57.1 | Low | 43 Ų | 43 | 158.9 Ų | 158.9 | 30% | 0.301 | 73% | 0.727 | S | S | . | * | | | trans | -37.8 | 131.2 | 172.1 | 164.9 | 0 | 0 | 0 | 0 | 109.4 | S28 Y32 R33 | S28-S30 VanDerWaalsContact C-N 3.32Å; S28-S30 PolarHBondContact O-N 2.81Å; S30-Y32 PolarHBondContact O-N 3.11Å; S30-Y32 PolarHBondContact OG-N 3.42Å; S30-R33 PolarHBondContact O-N 3.19Å |
| 31 | P | 58.7 | Low | 57.1 | Low | 92 Ų | 92 | 158.8 Ų | 158.8 | 60% | 0.597 | 73% | 0.726 | S | S | * | * | G | 310 helix | trans | -52.9 | -26.7 | 177.8 | -22.9 | 31.3 | 0 | 0 | 0 | 112.1 | R33 I34 | P31-R33 VanDerWaalsContact C-N 3.35Å; P31-R33 PolarHBondContact O-N 2.89Å; P31-I34 WeakPolarHBondContact O-CD1 3.36Å; P31-I34 WeakPolarHBondContact O-CG1 3.41Å; P31-I34 PolarHBondContact O-N 3.15Å |
| 32 | Y | 54.5 | Low | 57.4 | Low | 219 Ų | 219 | 152.1 Ų | 152.1 | 86% | 0.859 | 72% | 0.716 | S | S | * | * | G | 310 helix | trans | -79.5 | -9.6 | 178 | -53.7 | -75.1 | 0 | 0 | 0 | 114.5 | S30 | S30-Y32 PolarHBondContact O-N 3.11Å; S30-Y32 PolarHBondContact OG-N 3.42Å |
| 33 | R | 53 | Low | 57.7 | Low | 212 Ų | 212 | 150.4 Ų | 150.4 | 80% | 0.8 | 71% | 0.713 | S | S | * | * | G | 310 helix | trans | -105.9 | 20.8 | 172 | -72.4 | -162.7 | -170 | 147 | 2.2 | 112.8 | S30 P31 R35 | S30-R33 PolarHBondContact O-N 3.19Å; P31-R33 VanDerWaalsContact C-N 3.35Å; P31-R33 PolarHBondContact O-N 2.89Å; R33-R35 PolarHBondContact O-N 2.88Å; R33-R35 VanDerWaalsContact O-N 3.15Å |
| 34 | I | 64.4 | Low | 57.8 | Low | 118 Ų | 118 | 145.2 Ų | 145.2 | 61% | 0.605 | 71% | 0.709 | S | S | * | * | P | Polyproline II helix | trans | -61.2 | 117.5 | 164.6 | -71.5 | 170.6 | 0 | 0 | 0 | 107.2 | P31 N36 | P31-I34 WeakPolarHBondContact O-CD1 3.36Å; P31-I34 WeakPolarHBondContact O-CG1 3.41Å; P31-I34 PolarHBondContact O-N 3.15Å; I34-N36 PolarHBondContact O-N 2.97Å; I34-N36 VanDerWaalsContact O-N 3.11Å |
| 35 | R | 67.6 | Low | 58.2 | Low | 234 Ų | 234 | 150.8 Ų | 150.8 | 88% | 0.883 | 72% | 0.723 | S | S | * | * | P | Polyproline II helix | trans | -61.4 | 116.8 | 171.4 | -176.1 | 178.8 | 177.6 | -171 | -0.4 | 106.7 | R33 P37 | R33-R35 PolarHBondContact O-N 2.88Å; R33-R35 VanDerWaalsContact O-N 3.15Å; R35-P37 WeakPolarHBondContact O-CD 3.37Å; R35-P37 VanDerWaalsContact O-N 3.1Å |
| 36 | N | 60.8 | Low | 58.4 | Low | 74 Ų | 74 | 147.6 Ų | 147.6 | 40% | 0.396 | 71% | 0.711 | S | S | . | * | P | Polyproline II helix | trans | -49 | 116.8 | -176.7 | 176.1 | 14.2 | 0 | 0 | 0 | 110.6 | I34 F38 R39 | I34-N36 PolarHBondContact O-N 2.97Å; I34-N36 VanDerWaalsContact O-N 3.11Å; N36-F38 PolarHBondContact O-N 3.47Å; N36-F38 WeakPolarHBondContact OD1-CB 3.34Å; N36-F38 WeakPolarHBondContact OD1-CD2 3.5Å; N36-F38 PolarHBondContact OD1-N 3Å; N36-R39 HydrophobicContact CB-CB 3.98Å; N36-R39 HydrophobicContact CB-CG 4.25Å; N36-R39 PolarHBondContact ND2-N 2.91Å; N36-R39 WeakPolarHBondContact O-CB 3.45Å; N36-R39 PolarHBondContact O-N 3.48Å |
| 37 | P | 63.7 | Low | 58.5 | Low | 100 Ų | 100 | 147.9 Ų | 147.9 | 65% | 0.649 | 71% | 0.713 | S | S | * | * | G | 310 helix | trans | -56.2 | -32.1 | 175.8 | -23.3 | 32.9 | 0 | 0 | 0 | 112.1 | R35 G40 | R35-P37 WeakPolarHBondContact O-CD 3.37Å; R35-P37 VanDerWaalsContact O-N 3.1Å; P37-G40 PolarHBondContact O-N 3.21Å |
| 38 | F | 55.8 | Low | 58.6 | Low | 172 Ų | 172 | 139.6 Ų | 139.6 | 75% | 0.754 | 69% | 0.69 | S | S | * | * | G | 310 helix | trans | -83.5 | -6.9 | 179 | -55.3 | -79.4 | 0 | 0 | 0 | 114 | N36 G40 S41 | N36-F38 PolarHBondContact O-N 3.47Å; N36-F38 WeakPolarHBondContact OD1-CB 3.34Å; N36-F38 WeakPolarHBondContact OD1-CD2 3.5Å; N36-F38 PolarHBondContact OD1-N 3Å; F38-G40 PolarHBondContact O-N 3.43Å; F38-S41 PolarHBondContact O-N 3.21Å |
| 39 | R | 56.8 | Low | 58.7 | Low | 219 Ų | 219 | 136.9 Ų | 136.9 | 83% | 0.826 | 67% | 0.671 | S | S | * | * | G | 310 helix | trans | -76.1 | -7.2 | 168.5 | -105.1 | -172.9 | 177 | -87.5 | 3.3 | 112.6 | N36 S41 | N36-R39 HydrophobicContact CB-CB 3.98Å; N36-R39 HydrophobicContact CB-CG 4.25Å; N36-R39 PolarHBondContact ND2-N 2.91Å; N36-R39 WeakPolarHBondContact O-CB 3.45Å; N36-R39 PolarHBondContact O-N 3.48Å; R39-S41 PolarHBondContact O-N 3.42Å |
| 40 | G | 59.3 | Low | 59.2 | Low | 59 Ų | 59 | 130.3 Ų | 130.3 | 61% | 0.608 | 66% | 0.658 | S | S | * | * | S | Bend | trans | -88 | 59.8 | 154 | 0 | 0 | 0 | 0 | 0 | 109.2 | P37 F38 | P37-G40 PolarHBondContact O-N 3.21Å; F38-G40 PolarHBondContact O-N 3.43Å |
| 41 | S | 57.4 | Low | 59.7 | Low | 80 Ų | 80 | 134 Ų | 134 | 56% | 0.559 | 67% | 0.671 | S | S | * | * | | | trans | -43.5 | 129.3 | 168.3 | 171.9 | 0 | 0 | 0 | 0 | 107.4 | F38 R39 K43 | F38-S41 PolarHBondContact O-N 3.21Å; R39-S41 PolarHBondContact O-N 3.42Å; S41-K43 VanDerWaalsContact C-N 3.29Å; S41-K43 PolarHBondContact O-N 2.74Å |
| 42 | P | 62.2 | Low | 59.8 | Low | 113 Ų | 113 | 137.4 Ų | 137.4 | 73% | 0.734 | 67% | 0.671 | S | S | * | * | | | trans | -57 | 106.2 | 175.5 | 21.3 | -27.1 | 0 | 0 | 0 | 104.5 | C44 | P42-C44 VanDerWaalsContact C-N 3.27Å; P42-C44 PolarHBondContact O-N 2.74Å |
| 43 | K | 59.8 | Low | 60.1 | Low | 183 Ų | 183 | 131.5 Ų | 131.5 | 80% | 0.796 | 65% | 0.653 | S | S | * | * | | | trans | -58.4 | 105.6 | 178.6 | -72.9 | -174.6 | 178.7 | 178.5 | 0 | 103.3 | S41 F45 | S41-K43 VanDerWaalsContact C-N 3.29Å; S41-K43 PolarHBondContact O-N 2.74Å; K43-F45 PolarHBondContact O-N 2.72Å |
| 44 | C | 51.8 | Low | 60.6 | Low | 113 Ų | 113 | 125.3 Ų | 125.3 | 76% | 0.764 | 64% | 0.642 | S | S | * | * | | | trans | -39.8 | 122.7 | 174 | -51.1 | 0 | 0 | 0 | 0 | 105.5 | P42 R46 | P42-C44 VanDerWaalsContact C-N 3.27Å; P42-C44 PolarHBondContact O-N 2.74Å; C44-R46 VanDerWaalsContact C-N 3.34Å; C44-R46 PolarHBondContact O-N 3.03Å |
| 45 | F | 59.8 | Low | 60.4 | Low | 198 Ų | 198 | 129.5 Ų | 129.5 | 87% | 0.868 | 65% | 0.65 | S | S | * | * | | | trans | -33.5 | 100.7 | -174.9 | -99.5 | -100.5 | 0 | 0 | 0 | 108.6 | K43 S47 | K43-F45 PolarHBondContact O-N 2.72Å; F45-S47 PolarHBondContact O-N 2.97Å |
| 46 | R | 60.3 | Low | 60 | Low | 192 Ų | 192 | 126.8 Ų | 126.8 | 73% | 0.725 | 64% | 0.64 | S | S | * | * | | | trans | -67.7 | 111.8 | 175.2 | -76.6 | -126.1 | 177.7 | -158 | 1.5 | 102.8 | C44 V48 | C44-R46 VanDerWaalsContact C-N 3.34Å; C44-R46 PolarHBondContact O-N 3.03Å; R46-V48 WeakPolarHBondContact O-CG2 3.49Å; R46-V48 PolarHBondContact O-N 2.91Å |
| 47 | S | 58.8 | Low | 59.8 | Low | 106 Ų | 106 | 126.8 Ų | 126.8 | 74% | 0.741 | 65% | 0.646 | S | S | * | * | | | trans | -33.6 | 110.3 | 178.8 | 41.7 | 0 | 0 | 0 | 0 | 108.4 | F45 S49 | F45-S47 PolarHBondContact O-N 2.97Å; S47-S49 PolarHBondContact O-N 2.78Å |
| 48 | V | 57.9 | Low | 59.5 | Low | 73 Ų | 73 | 127.9 Ų | 127.9 | 44% | 0.442 | 65% | 0.65 | S | S | . | * | | | trans | -78.3 | 77 | -173.8 | -156.8 | 0 | 0 | 0 | 0 | 105.2 | R46 M53 | R46-V48 WeakPolarHBondContact O-CG2 3.49Å; R46-V48 PolarHBondContact O-N 2.91Å; V48-M53 HydrophobicContact CB-CG 4.38Å; V48-M53 HydrophobicContact CB-SD 4.3Å; V48-M53 HydrophobicContact CG1-CG 3.36Å; V48-M53 HydrophobicContact CG1-SD 3.66Å |
| 49 | S | 60.3 | Low | 59.7 | Low | 47 Ų | 47 | 130.6 Ų | 130.6 | 33% | 0.329 | 66% | 0.655 | S | S | . | * | | | trans | -57.3 | 136.4 | -178 | -152.5 | 0 | 0 | 0 | 0 | 108.5 | S47 E51 R52 M53 | S47-S49 PolarHBondContact O-N 2.78Å; S49-E51 WeakPolarHBondContact CB-OE2 3.48Å; S49-E51 PolarHBondContact O-N 3.2Å; S49-E51 VanDerWaalsContact O-N 3.08Å; S49-E51 PolarHBondContact OG-OE2 2.95Å; S49-R52 WeakPolarHBondContact O-CA 3.46Å; S49-R52 WeakPolarHBondContact O-CB 3.47Å; S49-R52 PolarHBondContact O-N 3.26Å; S49-M53 PolarHBondContact O-N 3.17Å |
| 50 | P | 65.3 | Low | 59.6 | Low | 89 Ų | 89 | 122.4 Ų | 122.4 | 58% | 0.578 | 63% | 0.632 | S | S | * | * | H | α-helix | trans | -49.7 | -36.1 | 177.6 | -27.4 | 34.8 | 0 | 0 | 0 | 112.7 | R52 M53 S54 | P50-R52 VanDerWaalsContact C-N 3.29Å; P50-R52 PolarHBondContact O-N 3.02Å; P50-M53 PolarHBondContact O-N 2.96Å; P50-S54 PolarHBondContact O-N 3.01Å |
| 51 | E | 65.5 | Low | 59.6 | Low | 122 Ų | 122 | 123.3 Ų | 123.3 | 57% | 0.57 | 63% | 0.629 | S | S | * | * | H | α-helix | trans | -62.4 | -33.5 | 176.7 | -62.8 | 87 | 179.8 | 0 | 0 | 113.2 | S49 | S49-E51 WeakPolarHBondContact CB-OE2 3.48Å; S49-E51 PolarHBondContact O-N 3.2Å; S49-E51 VanDerWaalsContact O-N 3.08Å; S49-E51 PolarHBondContact OG-OE2 2.95Å |
| 52 | R | 62 | Low | 59.6 | Low | 162 Ų | 162 | 126.4 Ų | 126.4 | 61% | 0.611 | 64% | 0.639 | S | S | * | * | H | α-helix | trans | -77.8 | -31.5 | 176.6 | -81.2 | -172.6 | 167.3 | -170.8 | -2.7 | 112.5 | S49 P50 | S49-R52 WeakPolarHBondContact O-CA 3.46Å; S49-R52 WeakPolarHBondContact O-CB 3.47Å; S49-R52 PolarHBondContact O-N 3.26Å; P50-R52 VanDerWaalsContact C-N 3.29Å; P50-R52 PolarHBondContact O-N 3.02Å |
| 53 | M | 60.5 | Low | 59.4 | Low | 96 Ų | 96 | 130.4 Ų | 130.4 | 47% | 0.473 | 64% | 0.64 | S | S | . | * | H | α-helix | trans | -72.4 | -40.5 | 176 | -64.1 | -163.1 | -60.9 | 0 | 0 | 112 | V48 S49 P50 R55 R56 S57 | V48-M53 HydrophobicContact CB-CG 4.38Å; V48-M53 HydrophobicContact CB-SD 4.3Å; V48-M53 HydrophobicContact CG1-CG 3.36Å; V48-M53 HydrophobicContact CG1-SD 3.66Å; S49-M53 PolarHBondContact O-N 3.17Å; P50-M53 PolarHBondContact O-N 2.96Å; M53-R55 VanDerWaalsContact C-N 3.32Å; M53-R55 PolarHBondContact O-N 2.97Å; M53-R56 WeakPolarHBondContact O-CA 3.47Å; M53-R56 WeakPolarHBondContact O-CB 3.48Å; M53-R56 PolarHBondContact O-N 3.18Å; M53-S57 PolarHBondContact O-N 3.08Å |
| 54 | S | 61.8 | Low | 59.4 | Low | 81 Ų | 81 | 128.3 Ų | 128.3 | 57% | 0.566 | 63% | 0.631 | S | S | * | * | H | α-helix | trans | -55.1 | -46.6 | 177.5 | 174.8 | 0 | 0 | 0 | 0 | 111.8 | P50 R56 S57 | P50-S54 PolarHBondContact O-N 3.01Å; S54-R56 PolarHBondContact O-N 3.2Å; S54-R56 VanDerWaalsContact O-N 3.17Å; S54-S57 WeakPolarHBondContact O-CB 3.38Å; S54-S57 PolarHBondContact O-N 3.36Å |
| 55 | R | 61.8 | Low | 59.6 | Low | 206 Ų | 206 | 129 Ų | 129 | 78% | 0.777 | 62% | 0.621 | S | S | * | * | H | α-helix | trans | -63.7 | -22.4 | 176.7 | -64.8 | 179.7 | -173.7 | -178.3 | 2.6 | 114 | M53 | M53-R55 VanDerWaalsContact C-N 3.32Å; M53-R55 PolarHBondContact O-N 2.97Å |
| 56 | R | 57.7 | Low | 59.3 | Low | 177 Ų | 177 | 122.2 Ų | 122.2 | 67% | 0.668 | 60% | 0.601 | S | S | * | * | H | α-helix | trans | -89.7 | -29.3 | 178.3 | -168 | -179.9 | -72 | 159.4 | -2.8 | 112.3 | M53 S54 V58 R59 | M53-R56 WeakPolarHBondContact O-CA 3.47Å; M53-R56 WeakPolarHBondContact O-CB 3.48Å; M53-R56 PolarHBondContact O-N 3.18Å; S54-R56 PolarHBondContact O-N 3.2Å; S54-R56 VanDerWaalsContact O-N 3.17Å; R56-V58 PolarHBondContact O-N 3.31Å; R56-R59 PolarHBondContact O-N 2.84Å |
| 57 | S | 57.8 | Low | 59.1 | Low | 74 Ų | 74 | 119.3 Ų | 119.3 | 52% | 0.517 | 60% | 0.599 | S | S | . | * | H | α-helix | trans | -54.8 | -38.2 | 179.6 | -176.9 | 0 | 0 | 0 | 0 | 112.9 | M53 S54 R59 S60 | M53-S57 PolarHBondContact O-N 3.08Å; S54-S57 WeakPolarHBondContact O-CB 3.38Å; S54-S57 PolarHBondContact O-N 3.36Å; S57-R59 PolarHBondContact O-N 2.6Å; S57-S60 PolarHBondContact O-N 3.12Å; S57-S60 PolarHBondContact O-OG 3.02Å |
| 58 | V | 57.2 | Low | 58.9 | Low | 123 Ų | 123 | 119.8 Ų | 119.8 | 75% | 0.745 | 59% | 0.59 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.5 | -23.8 | 177.6 | -175.9 | 0 | 0 | 0 | 0 | 112.8 | R56 | R56-V58 PolarHBondContact O-N 3.31Š|
| 59 | R | 59 | Low | 58.7 | Low | 229 Ų | 229 | 121.4 Ų | 121.4 | 86% | 0.864 | 60% | 0.596 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -105.2 | 1.5 | 179.2 | -68.3 | -160.9 | 167.2 | 100.2 | -0.4 | 115 | R56 S57 | R56-R59 PolarHBondContact O-N 2.84Å; S57-R59 PolarHBondContact O-N 2.6Å |
| 60 | S | 56.2 | Low | 58.4 | Low | 48 Ų | 48 | 123.8 Ų | 123.8 | 34% | 0.336 | 61% | 0.608 | S | S | . | * | | | trans | -119.5 | 15.6 | -175.1 | 63 | 0 | 0 | 0 | 0 | 114.2 | S57 D62 R63 | S57-S60 PolarHBondContact O-N 3.12Å; S57-S60 PolarHBondContact O-OG 3.02Å; S60-D62 PolarHBondContact O-N 3.07Å; S60-R63 PolarHBondContact O-N 3.34Å; S60-R63 VanDerWaalsContact O-N 3.12Å |
| 61 | S | 57.7 | Low | 57.9 | Low | 78 Ų | 78 | 124.7 Ų | 124.7 | 55% | 0.545 | 61% | 0.612 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -55 | -25.2 | 176.3 | 56.8 | 0 | 0 | 0 | 0 | 113.2 | K64 | S61-K64 VanDerWaalsContact O-CD 3.31Å; S61-K64 WeakPolarHBondContact O-CD 3.31Å; S61-K64 WeakPolarHBondContact O-CE 3.31Å; S61-K64 VanDerWaalsContact O-CG 3.31Å; S61-K64 WeakPolarHBondContact O-CG 3.41Å |
| 62 | D | 58.7 | Low | 57.4 | Low | 145 Ų | 145 | 126.7 Ų | 126.7 | 78% | 0.775 | 62% | 0.621 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.5 | -9.7 | -176.8 | -149.9 | 14.5 | 0 | 0 | 0 | 114.3 | S60 | S60-D62 PolarHBondContact O-N 3.07Š|
| 63 | R | 57.3 | Low | 57 | Low | 197 Ų | 197 | 129.5 Ų | 129.5 | 74% | 0.743 | 63% | 0.632 | S | S | * | * | G | 310 helix | trans | -88.9 | -9.6 | -178.2 | -71 | -172.3 | -178.7 | -163.6 | -1.5 | 114.6 | S60 K65 A66 | S60-R63 PolarHBondContact O-N 3.34Å; S60-R63 VanDerWaalsContact O-N 3.12Å; R63-K65 PolarHBondContact O-N 3.32Å; R63-A66 PolarHBondContact O-N 3.05Å |
| 64 | K | 60 | Low | 56.8 | Low | 139 Ų | 139 | 129.7 Ų | 129.7 | 60% | 0.604 | 64% | 0.643 | S | S | * | * | G | 310 helix | trans | -69.1 | -18.4 | -178.4 | 62 | -162.6 | 177.8 | 178.5 | 0 | 113.7 | S61 | S61-K64 VanDerWaalsContact O-CD 3.31Å; S61-K64 WeakPolarHBondContact O-CD 3.31Å; S61-K64 WeakPolarHBondContact O-CE 3.31Å; S61-K64 VanDerWaalsContact O-CG 3.31Å; S61-K64 WeakPolarHBondContact O-CG 3.41Å |
| 65 | K | 55.8 | Low | 56.5 | Low | 127 Ų | 127 | 128.7 Ų | 128.7 | 55% | 0.552 | 65% | 0.645 | S | S | * | * | G | 310 helix | trans | -89.3 | -18.4 | 176.4 | -59.5 | -66.5 | 162.1 | -166.4 | 0 | 114.1 | R63 E68 | R63-K65 PolarHBondContact O-N 3.32Å; K65-E68 IonicContact NZ-OE2 3.58Å |
| 66 | A | 53.1 | Low | 55.8 | Low | 56 Ų | 56 | 127.8 Ų | 127.8 | 46% | 0.463 | 65% | 0.649 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -80.3 | -17.2 | -177.8 | 0 | 0 | 0 | 0 | 0 | 114 | R63 V70 | R63-A66 PolarHBondContact O-N 3.05Å; A66-V70 WeakPolarHBondContact O-CG2 3.08Å |
| 67 | L | 56.7 | Low | 55.3 | Low | 130 Ų | 130 | 122.9 Ų | 122.9 | 68% | 0.681 | 65% | 0.654 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -83.4 | -29 | 177.9 | -66.6 | 179.2 | 0 | 0 | 0 | 112.5 | V70 | L67-V70 PolarHBondContact O-N 3.3Š|
| 68 | E | 55 | Low | 55 | Low | 117 Ų | 117 | 125.6 Ų | 125.6 | 55% | 0.547 | 67% | 0.667 | S | S | . | * | H | α-helix | trans | -69.2 | -37.4 | 177.7 | -63.6 | 172.8 | 172.7 | 0 | 0 | 110.6 | K65 V70 V71 | K65-E68 IonicContact NZ-OE2 3.58Å; E68-V70 VanDerWaalsContact C-N 3.34Å; E68-V70 PolarHBondContact O-N 3.31Å; E68-V71 PolarHBondContact O-N 3.21Å |
| 69 | D | 52.8 | Low | 55.3 | Low | 106 Ų | 106 | 128.5 Ų | 128.5 | 57% | 0.567 | 67% | 0.673 | S | S | * | * | H | α-helix | trans | -70.2 | -22.2 | 176.6 | -92 | -1.6 | 0 | 0 | 0 | 114.6 | | |
| 70 | V | 55.5 | Low | 55 | Low | 98 Ų | 98 | 126.5 Ų | 126.5 | 59% | 0.594 | 67% | 0.671 | S | S | * | * | H | α-helix | trans | -74.6 | -32.4 | 177.6 | 170.9 | 0 | 0 | 0 | 0 | 111 | A66 L67 E68 R73 | A66-V70 WeakPolarHBondContact O-CG2 3.08Å; L67-V70 PolarHBondContact O-N 3.3Å; E68-V70 VanDerWaalsContact C-N 3.34Å; E68-V70 PolarHBondContact O-N 3.31Å; V70-R73 PolarHBondContact O-N 3.25Å |
| 71 | V | 54.1 | Low | 54.9 | Low | 107 Ų | 107 | 130.5 Ų | 130.5 | 65% | 0.648 | 69% | 0.688 | S | S | * | * | H | α-helix | trans | -71.3 | -31.9 | -178.8 | 177.9 | 0 | 0 | 0 | 0 | 111.7 | E68 S74 | E68-V71 PolarHBondContact O-N 3.21Å; V71-S74 PolarHBondContact O-OG 3.22Å |
| 72 | Q | 54.4 | Low | 55.2 | Low | 164 Ų | 164 | 136.4 Ų | 136.4 | 77% | 0.766 | 70% | 0.704 | S | S | * | * | H | α-helix | trans | -75.5 | -22.2 | 177.2 | -68.5 | -171.7 | -8.5 | 0 | 0 | 113.6 | | |
| 73 | R | 53.3 | Low | 55.2 | Low | 221 Ų | 221 | 137.5 Ų | 137.5 | 83% | 0.834 | 70% | 0.704 | S | S | * | * | G | 310 helix | trans | -87.4 | -6.2 | -179.3 | -71 | -168.7 | 177.6 | -167 | 0.3 | 114.7 | V70 G75 | V70-R73 PolarHBondContact O-N 3.25Å; R73-G75 PolarHBondContact O-N 3.44Å |
| 74 | S | 56.3 | Low | 55.5 | Low | 100 Ų | 100 | 136.9 Ų | 136.9 | 70% | 0.699 | 71% | 0.707 | S | S | * | * | G | 310 helix | trans | -84.7 | 11.5 | 177.1 | 66.1 | 0 | 0 | 0 | 0 | 114 | V71 | V71-S74 PolarHBondContact O-OG 3.22Š|
| 75 | G | 56.9 | Low | 55.2 | Low | 60 Ų | 60 | 137 Ų | 137 | 62% | 0.619 | 71% | 0.71 | S | S | * | * | G | 310 helix | trans | -82.5 | -2.6 | -176.5 | 0 | 0 | 0 | 0 | 0 | 116.7 | R73 | R73-G75 PolarHBondContact O-N 3.44Š|
| 76 | H | 46.5 | Very low | 55.3 | Low | 188 Ų | 188 | 139.2 Ų | 139.2 | 87% | 0.87 | 73% | 0.727 | S | S | * | * | S | Bend | trans | -140.9 | 119.1 | -174.9 | -89.6 | 3.4 | 0 | 0 | 0 | 114.7 | | |
| 77 | G | 47.3 | Very low | 55 | Low | 73 Ų | 73 | 143.7 Ų | 143.7 | 75% | 0.753 | 74% | 0.738 | S | S | * | * | | | trans | 83.4 | 125.8 | 160.8 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 78 | T | 51.2 | Low | 54.8 | Low | 131 Ų | 131 | 142.7 Ų | 142.7 | 80% | 0.804 | 75% | 0.748 | S | S | * | * | | | cis | -160.6 | 125.5 | 34.3 | 20.2 | 0 | 0 | 0 | 0 | 109.3 | F80 | T78-F80 PolarHBondContact O-N 3.37Š|
| 79 | E | 62.6 | Low | 54.6 | Low | 185 Ų | 185 | 141.1 Ų | 141.1 | 86% | 0.864 | 76% | 0.756 | S | S | * | * | | | trans | -58.1 | 109.8 | 158.7 | -53.9 | 174.7 | -176.6 | 0 | 0 | 108.3 | | |
| 80 | F | 53.8 | Low | 54.3 | Low | 187 Ų | 187 | 142 Ų | 142 | 82% | 0.82 | 76% | 0.76 | S | S | * | * | | | trans | -155.4 | 117.6 | 159.2 | -101 | -73.2 | 0 | 0 | 0 | 112.8 | T78 | T78-F80 PolarHBondContact O-N 3.37Š|
| 81 | N | 53.9 | Low | 54.3 | Low | 132 Ų | 132 | 146.2 Ų | 146.2 | 71% | 0.706 | 77% | 0.771 | S | S | * | * | | | trans | 105.7 | 94.7 | 132.7 | -142.1 | -39.8 | 0 | 0 | 0 | 117.6 | Q83 | N81-Q83 PolarHBondContact O-N 3.09Š|
| 82 | K | 64 | Low | 54 | Low | 201 Ų | 201 | 144.9 Ų | 144.9 | 87% | 0.874 | 78% | 0.778 | S | S | * | * | | | trans | -45.3 | 112.9 | 158.1 | -62.4 | 166.6 | 177.3 | 176.3 | 0 | 111.2 | | |
| 83 | Q | 59.3 | Low | 53.9 | Low | 168 Ų | 168 | 146 Ų | 146 | 79% | 0.785 | 78% | 0.783 | S | S | * | * | | | trans | -142.2 | 93.5 | 154.3 | -150.4 | 167.1 | -29.1 | 0 | 0 | 113.1 | N81 | N81-Q83 PolarHBondContact O-N 3.09Š|
| 84 | K | 62.9 | Low | 54.3 | Low | 184 Ų | 184 | 140.7 Ų | 140.7 | 80% | 0.8 | 78% | 0.78 | S | S | * | * | | | trans | 74.4 | 109 | 133.7 | -58.9 | -76.5 | 179.5 | 174.8 | 0 | 118.8 | | |
| 85 | H | 53.4 | Low | 54.2 | Low | 142 Ų | 142 | 141 Ų | 141 | 66% | 0.657 | 78% | 0.78 | S | S | * | * | | | trans | -11.5 | 116.4 | 143.8 | -136.2 | -129.2 | 0 | 0 | 0 | 115.6 | E87 | H85-E87 WeakPolarHBondContact CE1-CG 3.3Å; H85-E87 IonicContact CE1-OE1 3.44Å; H85-E87 PolarHBondContact CE1-OE1 3.4Å; H85-E87 IonicContact CE1-OE2 3.25Å; H85-E87 PolarHBondContact CE1-OE2 3.41Å; H85-E87 VanDerWaalsContact CE1-OE2 3.25Å; H85-E87 IonicContact ND1-OE2 3.22Å; H85-E87 PolarHBondContact ND1-OE2 3.4Å |
| 86 | L | 57.9 | Low | 53.9 | Low | 173 Ų | 173 | 143.2 Ų | 143.2 | 91% | 0.906 | 79% | 0.792 | S | S | * | * | | | trans | -111.6 | 88.4 | 145.3 | -77.3 | 178.2 | 0 | 0 | 0 | 106.8 | A88 | L86-A88 PolarHBondContact O-N 3.45Å; L86-A88 VanDerWaalsContact O-N 3.09Å |
| 87 | E | 46.7 | Very low | 53.9 | Low | 151 Ų | 151 | 143.4 Ų | 143.4 | 71% | 0.706 | 79% | 0.793 | S | S | * | * | | | trans | -57.2 | 103.3 | 160.1 | -127.5 | 166.3 | 178.1 | 0 | 0 | 107.2 | H85 A89 | H85-E87 WeakPolarHBondContact CE1-CG 3.3Å; H85-E87 IonicContact CE1-OE1 3.44Å; H85-E87 PolarHBondContact CE1-OE1 3.4Å; H85-E87 IonicContact CE1-OE2 3.25Å; H85-E87 PolarHBondContact CE1-OE2 3.41Å; H85-E87 VanDerWaalsContact CE1-OE2 3.25Å; H85-E87 IonicContact ND1-OE2 3.22Å; H85-E87 PolarHBondContact ND1-OE2 3.4Å; E87-A89 PolarHBondContact O-N 3.19Å |
| 88 | A | 52.6 | Low | 54.3 | Low | 108 Ų | 108 | 153.6 Ų | 153.6 | 89% | 0.893 | 82% | 0.817 | S | S | * | * | | | trans | -77.3 | 82.8 | 167.9 | 0 | 0 | 0 | 0 | 0 | 108 | L86 | L86-A88 PolarHBondContact O-N 3.45Å; L86-A88 VanDerWaalsContact O-N 3.09Å |
| 89 | A | 52.2 | Low | 54.5 | Low | 85 Ų | 85 | 154.8 Ų | 154.8 | 70% | 0.702 | 82% | 0.818 | S | S | * | * | | | trans | -104.6 | 95.2 | 165.3 | 0 | 0 | 0 | 0 | 0 | 108.6 | E87 | E87-A89 PolarHBondContact O-N 3.19Š|
| 90 | D | 46 | Very low | 54 | Low | 123 Ų | 123 | 153.2 Ų | 153.2 | 66% | 0.658 | 82% | 0.815 | S | S | * | * | | | trans | -159.6 | 109.8 | 138 | -141.2 | 24.6 | 0 | 0 | 0 | 112.9 | | |
| 91 | K | 55.6 | Low | 54 | Low | 188 Ų | 188 | 151.3 Ų | 151.3 | 82% | 0.817 | 82% | 0.815 | S | S | * | * | | | trans | 51.2 | 105.4 | 140.5 | -63.5 | 171.2 | -165.5 | 122.2 | 0 | 119.4 | | |
| 92 | G | 47.1 | Very low | 54 | Low | 79 Ų | 79 | 152.4 Ų | 152.4 | 81% | 0.814 | 82% | 0.821 | S | S | * | * | | | trans | -152.9 | 86.2 | 152.3 | 0 | 0 | 0 | 0 | 0 | 109.4 | S94 | G92-S94 PolarHBondContact O-N 3.47Š|
| 93 | H | 52.1 | Low | 53.4 | Low | 186 Ų | 186 | 149.4 Ų | 149.4 | 86% | 0.861 | 82% | 0.818 | S | S | * | * | | | trans | -78.9 | 115.1 | 178.5 | -161.8 | 50.9 | 0 | 0 | 0 | 109 | | |
| 94 | S | 62.8 | Low | 53 | Low | 111 Ų | 111 | 148.1 Ų | 148.1 | 78% | 0.776 | 82% | 0.82 | S | S | * | * | | | trans | -151.6 | 109.3 | 163.9 | 62.1 | 0 | 0 | 0 | 0 | 111.5 | G92 | G92-S94 PolarHBondContact O-N 3.47Š|
| 95 | P | 53 | Low | 52.3 | Low | 106 Ų | 106 | 145.6 Ų | 145.6 | 69% | 0.688 | 82% | 0.822 | S | S | * | * | | | trans | -125.7 | 107.7 | 145.4 | 32.6 | -18.6 | 0 | 0 | 0 | 109 | | |
| 96 | A | 50.4 | Low | 52.2 | Low | 106 Ų | 106 | 145.8 Ų | 145.8 | 88% | 0.876 | 83% | 0.834 | S | S | * | * | | | trans | -121.2 | 93.7 | 164.3 | 0 | 0 | 0 | 0 | 0 | 107.5 | | |
| 97 | Q | 47.8 | Very low | 51.8 | Low | 193 Ų | 193 | 143.6 Ų | 143.6 | 90% | 0.902 | 83% | 0.828 | S | S | * | * | | | trans | -95 | 129 | 161.4 | -65.2 | -177.2 | -63.3 | 0 | 0 | 107.2 | | |
| 98 | K | 55 | Low | 52.2 | Low | 287 Ų | 287 | 142.9 Ų | 142.9 | 100% | 1.248 | 84% | 0.84 | S | S | * | * | | | trans | -129 | 0 | 158.7 | -82.4 | -171.7 | 176.3 | -178.1 | 0 | 107.2 | | |