| 1 | M | 42.5 | Very low | 50 | Low | 247 Ų | 247 | 192.1 Ų | 192.1 | 100% | 1.217 | 88% | 0.88 | S | S | * | * | | | | 0 | 135.6 | 0 | -70.7 | 166.4 | 93.8 | 0 | 0 | 109.3 | | |
| 2 | K | 49.8 | Very low | 49.2 | Very low | 201 Ų | 201 | 192.3 Ų | 192.3 | 87% | 0.874 | 88% | 0.882 | S | S | * | * | | | trans | -65.8 | 141.4 | -168.4 | -60.1 | 163.7 | 177.2 | 173.4 | 0 | 112.4 | | |
| 3 | R | 55.3 | Low | 48.7 | Very low | 254 Ų | 254 | 190.5 Ų | 190.5 | 96% | 0.958 | 88% | 0.879 | S | S | * | * | | | trans | -138.8 | 110.5 | 144.2 | -67.1 | -168.5 | -161 | -172.9 | 7.1 | 110.1 | | |
| 4 | K | 52.8 | Low | 48.4 | Very low | 187 Ų | 187 | 183.4 Ų | 183.4 | 81% | 0.813 | 87% | 0.869 | S | S | * | * | | | trans | -60.9 | 145.4 | 170.1 | -69.2 | -171.9 | 170.1 | -171.8 | 0 | 110.4 | | |
| 5 | R | 56.3 | Low | 48.1 | Very low | 254 Ų | 254 | 175.7 Ų | 175.7 | 96% | 0.958 | 86% | 0.858 | S | S | * | * | | | trans | -138 | 132 | 147.1 | -103 | 178.9 | 172.8 | 172.4 | -2.8 | 108.9 | | |
| 6 | E | 61.4 | Low | 47.9 | Very low | 166 Ų | 166 | 176.9 Ų | 176.9 | 78% | 0.776 | 86% | 0.858 | S | S | * | * | | | trans | -76.7 | 164.2 | -165.3 | -67.5 | -160.7 | 157.3 | 0 | 0 | 114.3 | | |
| 7 | P | 49.6 | Very low | 47.7 | Very low | 119 Ų | 119 | 177.7 Ų | 177.7 | 77% | 0.773 | 86% | 0.86 | S | S | * | * | | | trans | -82.3 | 129.4 | -178.7 | 33.3 | -30.2 | 0 | 0 | 0 | 110.4 | | |
| 8 | R | 49.2 | Very low | 47.8 | Very low | 257 Ų | 257 | 178.3 Ų | 178.3 | 97% | 0.97 | 86% | 0.857 | S | S | * | * | | | trans | -93.9 | 107.9 | 164.6 | -80.8 | -173.1 | 153.6 | 179.9 | -6.7 | 109.5 | | |
| 9 | Q | 47.5 | Very low | 47.5 | Very low | 173 Ų | 173 | 181.3 Ų | 181.3 | 81% | 0.808 | 86% | 0.859 | S | S | * | * | | | trans | -69.4 | 166.3 | 163.1 | -69.3 | -178.3 | -34.1 | 0 | 0 | 111.2 | | |
| 10 | S | 37.4 | Very low | 47 | Very low | 111 Ų | 111 | 182 Ų | 182 | 78% | 0.776 | 86% | 0.859 | S | S | * | * | | | trans | 91.8 | 130.5 | 165.4 | 81 | 0 | 0 | 0 | 0 | 115.1 | | |
| 11 | L | 48.4 | Very low | 46.8 | Very low | 144 Ų | 144 | 182.5 Ų | 182.5 | 75% | 0.754 | 86% | 0.858 | S | S | * | * | | | cis | -156.2 | 112.5 | 2.6 | -99 | 144.1 | 0 | 0 | 0 | 105.9 | M13 | L11-M13 PolarHBondContact O-N 3.27Š|
| 12 | E | 40.9 | Very low | 46.8 | Very low | 194 Ų | 194 | 182.4 Ų | 182.4 | 91% | 0.907 | 84% | 0.844 | S | S | * | * | | | trans | -75.2 | 106.5 | 164.6 | -81.2 | -156.9 | 150.8 | 0 | 0 | 108.5 | A14 | E12-A14 VanDerWaalsContact C-N 3.32Å; E12-A14 PolarHBondContact O-N 3.42Å |
| 13 | M | 42.8 | Very low | 46.5 | Very low | 170 Ų | 170 | 181.3 Ų | 181.3 | 84% | 0.837 | 84% | 0.839 | S | S | * | * | | | trans | -71.4 | 93.2 | 166 | -74.6 | -69.6 | -168 | 0 | 0 | 108.1 | L11 G15 | L11-M13 PolarHBondContact O-N 3.27Å; M13-G15 VanDerWaalsContact C-N 3.31Å; M13-G15 PolarHBondContact O-N 3.26Å |
| 14 | A | 44.6 | Very low | 46 | Very low | 90 Ų | 90 | 178.2 Ų | 178.2 | 74% | 0.744 | 84% | 0.835 | S | S | * | * | | | trans | -61 | 90.8 | 169.8 | 0 | 0 | 0 | 0 | 0 | 110.1 | E12 K16 | E12-A14 VanDerWaalsContact C-N 3.32Å; E12-A14 PolarHBondContact O-N 3.42Å; A14-K16 PolarHBondContact O-N 3.28Å; A14-K16 VanDerWaalsContact O-N 3.1Å |
| 15 | G | 43.1 | Very low | 45.4 | Very low | 69 Ų | 69 | 177.7 Ų | 177.7 | 71% | 0.711 | 84% | 0.836 | S | S | * | * | | | trans | -64.6 | 104.2 | 166 | 0 | 0 | 0 | 0 | 0 | 109.1 | M13 E17 | M13-G15 VanDerWaalsContact C-N 3.31Å; M13-G15 PolarHBondContact O-N 3.26Å; G15-E17 VanDerWaalsContact C-N 3.34Å; G15-E17 PolarHBondContact O-N 3.34Å |
| 16 | K | 44.6 | Very low | 44.6 | Very low | 194 Ų | 194 | 170.4 Ų | 170.4 | 84% | 0.843 | 83% | 0.83 | S | S | * | * | | | trans | -67.3 | 92.2 | 172.2 | -71.3 | 176.5 | 178.7 | 174.6 | 0 | 109.1 | A14 K18 | A14-K16 PolarHBondContact O-N 3.28Å; A14-K16 VanDerWaalsContact O-N 3.1Å; K16-K18 PolarHBondContact O-N 3.21Å |
| 17 | E | 45.3 | Very low | 43.4 | Very low | 191 Ų | 191 | 165.8 Ų | 165.8 | 89% | 0.893 | 83% | 0.827 | S | S | * | * | | | trans | -62.4 | 102.1 | 164.9 | -74.5 | -171.2 | 151.1 | 0 | 0 | 109.4 | G15 R19 | G15-E17 VanDerWaalsContact C-N 3.34Å; G15-E17 PolarHBondContact O-N 3.34Å; E17-R19 VanDerWaalsContact C-N 3.34Å; E17-R19 PolarHBondContact O-N 3.13Å |
| 18 | K | 48.6 | Very low | 43.6 | Very low | 189 Ų | 189 | 168.1 Ų | 168.1 | 82% | 0.822 | 83% | 0.833 | S | S | * | * | | | trans | -74.5 | 92.8 | 168 | -76.9 | -173.1 | 178.1 | 178.2 | 0 | 108.6 | K16 F20 | K16-K18 PolarHBondContact O-N 3.21Å; K18-F20 PolarHBondContact O-N 3.21Å |
| 19 | R | 42.9 | Very low | 43.4 | Very low | 234 Ų | 234 | 160.9 Ų | 160.9 | 88% | 0.883 | 82% | 0.819 | S | S | * | * | | | trans | -60.3 | 96.5 | 168.7 | -137.4 | 169.6 | 100.5 | -175.9 | 8.1 | 109.4 | E17 K21 | E17-R19 VanDerWaalsContact C-N 3.34Å; E17-R19 PolarHBondContact O-N 3.13Å; R19-K21 PolarHBondContact O-N 2.97Å; R19-K21 VanDerWaalsContact O-N 3.14Å |
| 20 | F | 37.1 | Very low | 43.3 | Very low | 195 Ų | 195 | 157.7 Ų | 157.7 | 86% | 0.855 | 82% | 0.816 | S | S | * | * | | | trans | -70.5 | 105.3 | 172.7 | -120.9 | -96.1 | 0 | 0 | 0 | 108.3 | K18 R22 | K18-F20 PolarHBondContact O-N 3.21Å; F20-R22 PolarHBondContact O-N 3.19Å |
| 21 | K | 42.6 | Very low | 43.7 | Very low | 193 Ų | 193 | 160.4 Ų | 160.4 | 84% | 0.839 | 82% | 0.821 | S | S | * | * | | | trans | -58.7 | 111.4 | 172.5 | -79.7 | -176.1 | 173.5 | -178.8 | 0 | 108.7 | R19 K23 | R19-K21 PolarHBondContact O-N 2.97Å; R19-K21 VanDerWaalsContact O-N 3.14Å; K21-K23 PolarHBondContact O-N 3.41Å; K21-K23 VanDerWaalsContact O-N 3.13Å |
| 22 | R | 43.4 | Very low | 43.6 | Very low | 246 Ų | 246 | 158.5 Ų | 158.5 | 93% | 0.928 | 82% | 0.82 | S | S | * | * | | | trans | -61.6 | 111.3 | 164.7 | -78.2 | -178.3 | 176.8 | -177 | -0.8 | 107.3 | F20 E24 | F20-R22 PolarHBondContact O-N 3.19Å; R22-E24 PolarHBondContact O-N 3.08Å |
| 23 | K | 42.2 | Very low | 43.9 | Very low | 178 Ų | 178 | 152.7 Ų | 152.7 | 77% | 0.774 | 81% | 0.812 | S | S | * | * | | | trans | -78.5 | 105.1 | 167.7 | -173.5 | 175.6 | -178.7 | 179.4 | 0 | 106.2 | K21 Q25 | K21-K23 PolarHBondContact O-N 3.41Å; K21-K23 VanDerWaalsContact O-N 3.13Å; K23-Q25 PolarHBondContact O-N 3.01Å |
| 24 | E | 46.3 | Very low | 43.8 | Very low | 188 Ų | 188 | 149.4 Ų | 149.4 | 88% | 0.879 | 81% | 0.806 | S | S | * | * | P | Polyproline II helix | trans | -53.8 | 124.3 | 163.5 | -73 | -153 | 141.2 | 0 | 0 | 108.3 | R22 | R22-E24 PolarHBondContact O-N 3.08Š|
| 25 | Q | 38.5 | Very low | 43.9 | Very low | 177 Ų | 177 | 155.4 Ų | 155.4 | 83% | 0.827 | 81% | 0.809 | S | S | * | * | P | Polyproline II helix | trans | -102.5 | 116.8 | 165.6 | -76.1 | -173.6 | 44.1 | 0 | 0 | 107 | K23 | K23-Q25 PolarHBondContact O-N 3.01Š|
| 26 | A | 40.2 | Very low | 44.1 | Very low | 101 Ų | 101 | 158.6 Ų | 158.6 | 84% | 0.835 | 81% | 0.809 | S | S | * | * | P | Polyproline II helix | trans | -56.3 | 145.4 | 172.5 | 0 | 0 | 0 | 0 | 0 | 112 | | |
| 27 | G | 37 | Very low | 44.4 | Very low | 68 Ų | 68 | 156.7 Ų | 156.7 | 70% | 0.701 | 80% | 0.8 | S | S | * | * | | | trans | 71.1 | 103.4 | 142.6 | 0 | 0 | 0 | 0 | 0 | 116.6 | P29 | G27-P29 VanDerWaalsContact O-CD 3.26Å; G27-P29 WeakPolarHBondContact O-CD 3.01Å |
| 28 | N | 52.7 | Low | 44.5 | Very low | 168 Ų | 168 | 151.3 Ų | 151.3 | 90% | 0.898 | 78% | 0.784 | S | S | * | * | | | trans | -66 | 118.7 | 158 | -64.9 | -44.7 | 0 | 0 | 0 | 108.9 | S30 | N28-S30 PolarHBondContact O-N 3.38Š|
| 29 | P | 45.7 | Very low | 44.6 | Very low | 106 Ų | 106 | 143.6 Ų | 143.6 | 69% | 0.688 | 75% | 0.753 | S | S | * | * | | | trans | -76 | 116.4 | 162 | 30.3 | -28.1 | 0 | 0 | 0 | 107.5 | G27 L31 | G27-P29 VanDerWaalsContact O-CD 3.26Å; G27-P29 WeakPolarHBondContact O-CD 3.01Å; P29-L31 PolarHBondContact O-N 3.02Å |
| 30 | S | 44.2 | Very low | 45 | Very low | 105 Ų | 105 | 135.5 Ų | 135.5 | 73% | 0.734 | 72% | 0.724 | S | S | * | * | | | trans | -53.2 | 111.9 | 168.1 | 59.9 | 0 | 0 | 0 | 0 | 109.3 | N28 S32 | N28-S30 PolarHBondContact O-N 3.38Å; S30-S32 PolarHBondContact O-N 3.22Å |
| 31 | L | 47.4 | Very low | 45.8 | Very low | 168 Ų | 168 | 126.3 Ų | 126.3 | 88% | 0.88 | 68% | 0.684 | S | S | * | * | | | trans | -82.2 | 73.4 | 171.4 | -72 | 170.7 | 0 | 0 | 0 | 108.8 | P29 | P29-L31 PolarHBondContact O-N 3.02Š|
| 32 | S | 44.8 | Very low | 46 | Very low | 105 Ų | 105 | 121.9 Ų | 121.9 | 73% | 0.734 | 66% | 0.664 | S | S | * | * | | | trans | -73.6 | 121 | 158 | 54.3 | 0 | 0 | 0 | 0 | 108.4 | S30 | S30-S32 PolarHBondContact O-N 3.22Š|
| 33 | G | 47.5 | Very low | 46.1 | Very low | 72 Ų | 72 | 111.4 Ų | 111.4 | 74% | 0.742 | 63% | 0.627 | S | S | * | * | | | trans | 66.4 | 96.2 | 157.8 | 0 | 0 | 0 | 0 | 0 | 117.3 | | |
| 34 | S | 41.4 | Very low | 46.1 | Very low | 101 Ų | 101 | 111.6 Ų | 111.6 | 71% | 0.706 | 63% | 0.628 | S | S | * | * | | | trans | -172.8 | 103.1 | 138.8 | 30.3 | 0 | 0 | 0 | 0 | 112.3 | L36 | S34-L36 PolarHBondContact O-N 2.77Å; S34-L36 VanDerWaalsContact O-N 3.09Å |
| 35 | R | 46.9 | Very low | 45.7 | Very low | 216 Ų | 216 | 105.2 Ų | 105.2 | 82% | 0.815 | 60% | 0.601 | S | S | * | * | | | trans | 25.8 | 77.3 | 137.4 | -149.4 | 173.3 | -161.4 | 164.8 | 6.5 | 115 | K37 | R35-K37 HydrophobicContact CG-CG 4.38Å; R35-K37 PolarHBondContact O-N 3.35Å |
| 36 | L | 46.4 | Very low | 46.1 | Very low | 135 Ų | 135 | 105.8 Ų | 105.8 | 71% | 0.707 | 60% | 0.601 | S | S | * | * | | | trans | -66.1 | 94.6 | 170.6 | -65.3 | 172.8 | 0 | 0 | 0 | 109 | S34 | S34-L36 PolarHBondContact O-N 2.77Å; S34-L36 VanDerWaalsContact O-N 3.09Å |
| 37 | K | 51.3 | Low | 46.3 | Very low | 154 Ų | 154 | 109.7 Ų | 109.7 | 67% | 0.67 | 60% | 0.602 | S | S | * | * | | | trans | -90.6 | 114.1 | 166.2 | -69.7 | -177.7 | 179.7 | 179.9 | 0 | 107.2 | R35 | R35-K37 HydrophobicContact CG-CG 4.38Å; R35-K37 PolarHBondContact O-N 3.35Å |
| 38 | S | 47.7 | Very low | 46.9 | Very low | 79 Ų | 79 | 108.6 Ų | 108.6 | 55% | 0.552 | 59% | 0.59 | S | S | * | * | | | trans | 57.2 | 107.9 | 176 | 61.6 | 0 | 0 | 0 | 0 | 115.5 | | |
| 39 | V | 50.8 | Low | 47.1 | Very low | 26 Ų | 26 | 107.8 Ų | 107.8 | 16% | 0.158 | 58% | 0.581 | C | S | . | * | | | trans | -93.1 | 116.4 | 171.3 | 172.5 | 0 | 0 | 0 | 0 | 107.6 | V55 A58 F79 | V39-V55 HydrophobicContact CB-CB 4.45Å; V39-V55 HydrophobicContact CB-CG1 4.02Å; V39-V55 HydrophobicContact CB-CG2 4.28Å; V39-V55 HydrophobicContact CG2-CB 4.28Å; V39-V55 HydrophobicContact CG2-CG1 3.59Å; V39-V55 HydrophobicContact CG2-CG2 3.94Å; V39-A58 HydrophobicContact CB-CB 4.42Å; V39-A58 HydrophobicContact CG1-CB 4.41Å; V39-A58 VanDerWaalsContact O-CB 3.25Å; V39-A58 WeakPolarHBondContact O-CB 3.29Å; V39-F79 HydrophobicContact CB-CE1 4.47Å; V39-F79 HydrophobicContact CG1-CD1 3.19Å; V39-F79 HydrophobicContact CG1-CE1 3.04Å; V39-F79 HydrophobicContact CG1-CG 4.11Å; V39-F79 HydrophobicContact CG1-CZ 3.85Å |
| 40 | K | 51.4 | Low | 47.7 | Very low | 64 Ų | 64 | 104.8 Ų | 104.8 | 28% | 0.278 | 56% | 0.562 | S | S | . | * | | | trans | -97.5 | 114.7 | -175.5 | -174.6 | 166.6 | -179.3 | 160.7 | 0 | 111 | A80 | K40-A80 PolarHBondContact O-N 2.69Š|
| 41 | I | 52.4 | Low | 48.4 | Very low | 2 Ų | 2 | 105.1 Ų | 105.1 | 1% | 0.01 | 56% | 0.555 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -85.3 | 130.9 | 177.5 | -78.7 | 179.9 | 0 | 0 | 0 | 111.5 | I43 F52 A58 A61 L62 I77 F79 | I41-I43 HydrophobicContact CG2-CG1 3.88Å; I41-F52 HydrophobicContact CB-CD2 4.25Å; I41-F52 HydrophobicContact CB-CE2 4.31Å; I41-A58 HydrophobicContact CD1-CB 3.66Å; I41-A58 WeakPolarHBondContact CD1-O 3.48Å; I41-A58 HydrophobicContact CG1-CB 3.97Å; I41-A61 HydrophobicContact CD1-CB 4.32Å; I41-L62 HydrophobicContact CD1-CB 3.97Å; I41-I77 HydrophobicContact CB-CG2 4.33Å; I41-I77 HydrophobicContact CD1-CG2 4.28Å; I41-I77 HydrophobicContact CG1-CG2 4.34Å; I41-I77 HydrophobicContact CG2-CG2 3.19Å; I41-F79 HydrophobicContact CD1-CD1 4.42Å; I41-F79 HydrophobicContact CD1-CE1 3.72Å; I41-F79 HydrophobicContact CD1-CZ 4.47Å; I41-F79 HydrophobicContact CG1-CD1 3.52Å; I41-F79 HydrophobicContact CG1-CE1 3.29Å; I41-F79 HydrophobicContact CG1-CZ 4.37Å |
| 42 | K | 47.2 | Very low | 49.2 | Very low | 100 Ų | 100 | 99.2 Ų | 99.2 | 44% | 0.435 | 52% | 0.522 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.6 | 93.3 | -179.9 | 178 | -179.6 | 169.4 | -168.8 | 0 | 109.6 | Q78 A80 | K42-Q78 CarbonylContact C-O 3.56Å; K42-Q78 WeakPolarHBondContact CA-O 3.09Å; K42-Q78 WeakPolarHBondContact CB-O 3.5Å; K42-Q78 PolarHBondContact N-O 3.5Å; K42-Q78 PolarHBondContact O-N 3.05Å; K42-A80 HydrophobicContact CB-CB 3.84Å; K42-A80 HydrophobicContact CD-CB 3.85Å; K42-A80 HydrophobicContact CG-CB 4.48Å |
| 43 | I | 46.7 | Very low | 49.7 | Very low | 27 Ų | 27 | 103.2 Ų | 103.2 | 14% | 0.138 | 53% | 0.529 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -83.6 | 110.8 | 165 | -41.8 | -174.1 | 0 | 0 | 0 | 106.9 | I41 V45 L65 I75 I77 | I41-I43 HydrophobicContact CG2-CG1 3.88Å; I43-V45 HydrophobicContact CG2-CG2 3.66Å; I43-V45 PolarHBondContact O-N 3.09Å; I43-L65 HydrophobicContact CD1-CD1 4.49Å; I43-I75 HydrophobicContact CG2-CB 4.44Å; I43-I75 HydrophobicContact CG2-CD1 4.29Å; I43-I77 HydrophobicContact CD1-CD1 3.51Å; I43-I77 HydrophobicContact CD1-CG1 4Å; I43-I77 HydrophobicContact CG1-CD1 3.89Å; I43-I77 HydrophobicContact CG1-CG1 3.86Å; I43-I77 HydrophobicContact CG1-CG2 4.19Å; I43-I77 HydrophobicContact CG2-CG1 4.45Å |
| 44 | K | 40.6 | Very low | 50.4 | Low | 182 Ų | 182 | 102.7 Ų | 102.7 | 79% | 0.791 | 51% | 0.509 | S | S | * | . | | | trans | -99.6 | 64.4 | 179.7 | -154.2 | -175.9 | -179.6 | -171.9 | 0 | 110.7 | | |
| 45 | V | 38.5 | Very low | 51.6 | Low | 53 Ų | 53 | 99.1 Ų | 99.1 | 32% | 0.321 | 48% | 0.483 | S | S | . | . | S | Bend | trans | -88.6 | 151.3 | 156.6 | -135.8 | 0 | 0 | 0 | 0 | 107.2 | I43 H47 I75 | I43-V45 HydrophobicContact CG2-CG2 3.66Å; I43-V45 PolarHBondContact O-N 3.09Å; V45-H47 PolarHBondContact O-N 3.39Å; V45-I75 HydrophobicContact CG2-CG2 3.73Å |
| 46 | K | 47.5 | Very low | 52.8 | Low | 189 Ų | 189 | 97.1 Ų | 97.1 | 82% | 0.822 | 48% | 0.476 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -49.3 | -11.2 | -168.5 | -75.8 | -178.8 | 172 | 179.5 | 0 | 116.5 | | |
| 47 | H | 45.1 | Very low | 54.1 | Low | 184 Ų | 184 | 95 Ų | 95 | 85% | 0.852 | 47% | 0.465 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -147 | 50 | -175.3 | -55.2 | 101.6 | 0 | 0 | 0 | 116.6 | V45 | V45-H47 PolarHBondContact O-N 3.39Š|
| 48 | G | 49.7 | Very low | 54.8 | Low | 45 Ų | 45 | 87.6 Ų | 87.6 | 46% | 0.464 | 43% | 0.433 | S | S | . | . | | | trans | -170.6 | 126.2 | 168.1 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 49 | Q | 55 | Low | 55.9 | Low | 150 Ų | 150 | 87.9 Ų | 87.9 | 70% | 0.701 | 43% | 0.426 | S | S | * | . | | | trans | -116.3 | 109.3 | 164.5 | -65.9 | 177.6 | 14 | 0 | 0 | 106.6 | | |
| 50 | S | 58.8 | Low | 57.1 | Low | 43 Ų | 43 | 90.9 Ų | 90.9 | 30% | 0.301 | 44% | 0.441 | S | S | . | . | | | trans | -88 | 133.6 | 169.2 | 50.1 | 0 | 0 | 0 | 0 | 109.2 | F52 | S50-F52 VanDerWaalsContact OG-CE2 3.31Å; S50-F52 WeakPolarHBondContact OG-CE2 2.93Å |
| 51 | I | 60.1 | Low | 58 | Low | 112 Ų | 112 | 88.2 Ų | 88.2 | 57% | 0.574 | 43% | 0.431 | S | S | * | . | | | trans | -110.8 | 117.1 | 174.8 | -55.4 | 175.4 | 0 | 0 | 0 | 105.1 | | |
| 52 | F | 62.6 | Low | 59 | Low | 44 Ų | 44 | 89.8 Ų | 89.8 | 19% | 0.193 | 44% | 0.439 | C | S | . | . | | | trans | -97 | 135.5 | 175.2 | -64.6 | -82.3 | 0 | 0 | 0 | 109.1 | I41 S50 D57 A58 A61 | I41-F52 HydrophobicContact CB-CD2 4.25Å; I41-F52 HydrophobicContact CB-CE2 4.31Å; S50-F52 VanDerWaalsContact OG-CE2 3.31Å; S50-F52 WeakPolarHBondContact OG-CE2 2.93Å; F52-D57 HydrophobicContact CD1-CB 4.21Å; F52-A58 HydrophobicContact CB-CB 4.06Å; F52-A58 HydrophobicContact CD2-CB 4.33Å; F52-A58 HydrophobicContact CG-CB 4.36Å; F52-A61 HydrophobicContact CE1-CB 4.21Å; F52-A61 HydrophobicContact CE2-CB 3.89Å; F52-A61 HydrophobicContact CZ-CB 3.59Å |
| 53 | E | 57.1 | Low | 60.3 | Low | 189 Ų | 189 | 91.9 Ų | 91.9 | 88% | 0.883 | 45% | 0.45 | S | S | * | . | S | Bend | trans | -82.9 | -27.9 | 179.1 | -65.3 | -174.8 | 164.6 | 0 | 0 | 111.9 | | |
| 54 | D | 61.9 | Low | 61.6 | Low | 61 Ų | 61 | 92.7 Ų | 92.7 | 33% | 0.326 | 46% | 0.458 | S | S | . | . | S | Bend | trans | -108.9 | 138.7 | 178.8 | -166.1 | -20.2 | 0 | 0 | 0 | 110.9 | R56 D57 A58 | D54-R56 VanDerWaalsContact C-N 3.26Å; D54-R56 PolarHBondContact O-N 2.99Å; D54-R56 PolarHBondContact OD1-N 3.25Å; D54-R56 IonicContact OD1-NE 3.49Å; D54-R56 PolarHBondContact OD1-NE 3.45Å; D54-R56 IonicContact OD2-CZ 3.89Å; D54-R56 IonicContact OD2-NE 3.39Å; D54-R56 PolarHBondContact OD2-NE 3.11Å; D54-R56 VanDerWaalsContact OD2-NE 3.17Å; D54-R56 IonicContact OD2-NH2 2.75Å; D54-R56 PolarHBondContact OD2-NH2 3.21Å; D54-D57 HydrophobicContact CB-CB 4.13Å; D54-D57 PolarHBondContact O-N 3.05Å; D54-A58 PolarHBondContact O-N 2.81Å; D54-A58 VanDerWaalsContact O-N 3.16Å |
| 55 | V | 65.3 | Low | 63.1 | Low | 26 Ų | 26 | 87.3 Ų | 87.3 | 16% | 0.158 | 44% | 0.438 | C | S | . | . | H | α-helix | trans | -62 | -36.5 | 176.5 | 177.1 | 0 | 0 | 0 | 0 | 110.8 | V39 A58 E59 | V39-V55 HydrophobicContact CB-CB 4.45Å; V39-V55 HydrophobicContact CB-CG1 4.02Å; V39-V55 HydrophobicContact CB-CG2 4.28Å; V39-V55 HydrophobicContact CG2-CB 4.28Å; V39-V55 HydrophobicContact CG2-CG1 3.59Å; V39-V55 HydrophobicContact CG2-CG2 3.94Å; V55-A58 WeakPolarHBondContact O-CB 3.45Å; V55-A58 PolarHBondContact O-N 3.27Å; V55-E59 HydrophobicContact CG1-CG 4.41Å; V55-E59 WeakPolarHBondContact CG1-OE1 3.45Å; V55-E59 WeakPolarHBondContact O-CB 3.09Å; V55-E59 VanDerWaalsContact O-CG 3.31Å; V55-E59 WeakPolarHBondContact O-CG 3.34Å; V55-E59 PolarHBondContact O-N 3.33Å |
| 56 | R | 72.6 | Confident | 64.8 | Low | 174 Ų | 174 | 86.2 Ų | 86.2 | 66% | 0.657 | 43% | 0.43 | S | S | * | . | H | α-helix | trans | -69.9 | -36.4 | -179.3 | -64.6 | 175.4 | -66.1 | 173.2 | 3.7 | 112.5 | D54 A58 E59 D60 | D54-R56 VanDerWaalsContact C-N 3.26Å; D54-R56 PolarHBondContact O-N 2.99Å; D54-R56 PolarHBondContact OD1-N 3.25Å; D54-R56 IonicContact OD1-NE 3.49Å; D54-R56 PolarHBondContact OD1-NE 3.45Å; D54-R56 IonicContact OD2-CZ 3.89Å; D54-R56 IonicContact OD2-NE 3.39Å; D54-R56 PolarHBondContact OD2-NE 3.11Å; D54-R56 VanDerWaalsContact OD2-NE 3.17Å; D54-R56 IonicContact OD2-NH2 2.75Å; D54-R56 PolarHBondContact OD2-NH2 3.21Å; R56-A58 VanDerWaalsContact C-N 3.33Å; R56-E59 PolarHBondContact O-N 3.38Å; R56-D60 WeakPolarHBondContact O-CB 3.46Å; R56-D60 PolarHBondContact O-N 2.85Å |
| 57 | D | 73.9 | Confident | 65.9 | Low | 90 Ų | 90 | 85.3 Ų | 85.3 | 48% | 0.481 | 42% | 0.422 | S | S | . | . | H | α-helix | trans | -73.2 | -32.7 | 179.3 | -146.5 | 41.4 | 0 | 0 | 0 | 110.5 | F52 D54 A61 | F52-D57 HydrophobicContact CD1-CB 4.21Å; D54-D57 HydrophobicContact CB-CB 4.13Å; D54-D57 PolarHBondContact O-N 3.05Å; D57-A61 VanDerWaalsContact O-CB 3.29Å; D57-A61 WeakPolarHBondContact O-CB 3.45Å; D57-A61 PolarHBondContact O-N 3.49Å |
| 58 | A | 66.4 | Low | 67.5 | Low | 0 Ų | 0 | 82 Ų | 82 | 0% | 0 | 40% | 0.404 | C | S | . | . | H | α-helix | trans | -64.5 | -55.3 | 165.4 | 0 | 0 | 0 | 0 | 0 | 110.7 | V39 I41 F52 D54 V55 R56 D60 A61 L62 | V39-A58 HydrophobicContact CB-CB 4.42Å; V39-A58 HydrophobicContact CG1-CB 4.41Å; V39-A58 VanDerWaalsContact O-CB 3.25Å; V39-A58 WeakPolarHBondContact O-CB 3.29Å; I41-A58 HydrophobicContact CD1-CB 3.66Å; I41-A58 WeakPolarHBondContact CD1-O 3.48Å; I41-A58 HydrophobicContact CG1-CB 3.97Å; F52-A58 HydrophobicContact CB-CB 4.06Å; F52-A58 HydrophobicContact CD2-CB 4.33Å; F52-A58 HydrophobicContact CG-CB 4.36Å; D54-A58 PolarHBondContact O-N 2.81Å; D54-A58 VanDerWaalsContact O-N 3.16Å; V55-A58 WeakPolarHBondContact O-CB 3.45Å; V55-A58 PolarHBondContact O-N 3.27Å; R56-A58 VanDerWaalsContact C-N 3.33Å; A58-D60 VanDerWaalsContact C-N 3.3Å; A58-D60 PolarHBondContact O-N 3.02Å; A58-A61 CarbonylContact O-C 3.52Å; A58-A61 WeakPolarHBondContact O-CA 3.31Å; A58-A61 WeakPolarHBondContact O-CB 3.38Å; A58-A61 PolarHBondContact O-N 3.02Å; A58-L62 PolarHBondContact O-N 2.92Å |
| 59 | E | 69.6 | Low | 68.6 | Low | 84 Ų | 84 | 89 Ų | 89 | 39% | 0.393 | 42% | 0.417 | S | S | . | . | H | α-helix | trans | -54.7 | -44.1 | 179.2 | -74.3 | 170.2 | -178.2 | 0 | 0 | 112.4 | V55 R56 L62 H63 | V55-E59 HydrophobicContact CG1-CG 4.41Å; V55-E59 WeakPolarHBondContact CG1-OE1 3.45Å; V55-E59 WeakPolarHBondContact O-CB 3.09Å; V55-E59 VanDerWaalsContact O-CG 3.31Å; V55-E59 WeakPolarHBondContact O-CG 3.34Å; V55-E59 PolarHBondContact O-N 3.33Å; R56-E59 PolarHBondContact O-N 3.38Å; E59-L62 VanDerWaalsContact O-CB 3.31Å; E59-L62 WeakPolarHBondContact O-CB 3.25Å; E59-L62 PolarHBondContact O-N 3.46Å; E59-L62 VanDerWaalsContact O-N 3.15Å; E59-H63 PolarHBondContact O-N 3.29Å; E59-H63 PolarHBondContact O-ND1 3.15Å |
| 60 | D | 75.9 | Confident | 69.1 | Low | 89 Ų | 89 | 84.6 Ų | 84.6 | 48% | 0.476 | 40% | 0.4 | S | S | . | . | H | α-helix | trans | -63.5 | -42.5 | 174.9 | -175.8 | 33.3 | 0 | 0 | 0 | 111.8 | R56 A58 L62 H63 S64 | R56-D60 WeakPolarHBondContact O-CB 3.46Å; R56-D60 PolarHBondContact O-N 2.85Å; A58-D60 VanDerWaalsContact C-N 3.3Å; A58-D60 PolarHBondContact O-N 3.02Å; D60-L62 VanDerWaalsContact C-N 3.25Å; D60-L62 PolarHBondContact O-N 2.83Å; D60-H63 PolarHBondContact O-N 3.22Å; D60-S64 WeakPolarHBondContact O-CA 2.99Å; D60-S64 WeakPolarHBondContact O-CB 3.44Å; D60-S64 PolarHBondContact O-N 3.35Å; D60-S64 PolarHBondContact O-OG 3.21Å; D60-S64 PolarHBondContact OD1-OG 2.68Å |
| 61 | A | 70.5 | Confident | 69 | Low | 9 Ų | 9 | 87.9 Ų | 87.9 | 7% | 0.074 | 42% | 0.422 | C | S | . | . | H | α-helix | trans | -61.2 | -32.6 | 173.4 | 0 | 0 | 0 | 0 | 0 | 112.9 | I41 F52 D57 A58 L65 I77 | I41-A61 HydrophobicContact CD1-CB 4.32Å; F52-A61 HydrophobicContact CE1-CB 4.21Å; F52-A61 HydrophobicContact CE2-CB 3.89Å; F52-A61 HydrophobicContact CZ-CB 3.59Å; D57-A61 VanDerWaalsContact O-CB 3.29Å; D57-A61 WeakPolarHBondContact O-CB 3.45Å; D57-A61 PolarHBondContact O-N 3.49Å; A58-A61 CarbonylContact O-C 3.52Å; A58-A61 WeakPolarHBondContact O-CA 3.31Å; A58-A61 WeakPolarHBondContact O-CB 3.38Å; A58-A61 PolarHBondContact O-N 3.02Å; A61-L65 HydrophobicContact CB-CD1 4.45Å; A61-L65 VanDerWaalsContact O-CB 3.25Å; A61-L65 WeakPolarHBondContact O-CB 3.42Å; A61-L65 PolarHBondContact O-N 3.25Å; A61-I77 WeakPolarHBondContact O-CD1 3.2Å |
| 62 | L | 73.5 | Confident | 69.6 | Low | 35 Ų | 35 | 85.8 Ų | 85.8 | 18% | 0.183 | 43% | 0.429 | C | S | . | . | H | α-helix | trans | -63.5 | -55.8 | 172 | -178.9 | 73.6 | 0 | 0 | 0 | 110 | I41 A58 E59 D60 S64 L65 D66 I77 F79 | I41-L62 HydrophobicContact CD1-CB 3.97Å; A58-L62 PolarHBondContact O-N 2.92Å; E59-L62 VanDerWaalsContact O-CB 3.31Å; E59-L62 WeakPolarHBondContact O-CB 3.25Å; E59-L62 PolarHBondContact O-N 3.46Å; E59-L62 VanDerWaalsContact O-N 3.15Å; D60-L62 VanDerWaalsContact C-N 3.25Å; D60-L62 PolarHBondContact O-N 2.83Å; L62-S64 VanDerWaalsContact C-N 3.29Å; L62-S64 PolarHBondContact O-N 2.92Å; L62-L65 PolarHBondContact O-N 3.07Å; L62-D66 HydrophobicContact CD1-CB 4.31Å; L62-D66 WeakPolarHBondContact O-CB 3.25Å; L62-D66 PolarHBondContact O-N 3.17Å; L62-I77 HydrophobicContact CD1-CB 3.8Å; L62-I77 HydrophobicContact CD1-CG2 3.64Å; L62-I77 WeakPolarHBondContact CD1-O 3.43Å; L62-F79 HydrophobicContact CB-CZ 4.49Å; L62-F79 HydrophobicContact CD2-CE2 3.75Å; L62-F79 HydrophobicContact CD2-CZ 3.69Å; L62-F79 HydrophobicContact CG-CZ 4.49Å |
| 63 | H | 74.9 | Confident | 70 | Confident | 143 Ų | 143 | 92.2 Ų | 92.2 | 66% | 0.662 | 45% | 0.451 | S | S | * | . | H | α-helix | trans | -64.3 | -36.2 | -177.5 | -62.7 | 101.1 | 0 | 0 | 0 | 112.4 | E59 D60 | E59-H63 PolarHBondContact O-N 3.29Å; E59-H63 PolarHBondContact O-ND1 3.15Å; D60-H63 PolarHBondContact O-N 3.22Å |
| 64 | S | 74.3 | Confident | 70.8 | Confident | 44 Ų | 44 | 88.2 Ų | 88.2 | 31% | 0.308 | 43% | 0.433 | S | S | . | . | H | α-helix | trans | -84.3 | -19.4 | -174.4 | -73.6 | 0 | 0 | 0 | 0 | 113.9 | D60 L62 K68 | D60-S64 WeakPolarHBondContact O-CA 2.99Å; D60-S64 WeakPolarHBondContact O-CB 3.44Å; D60-S64 PolarHBondContact O-N 3.35Å; D60-S64 PolarHBondContact O-OG 3.21Å; D60-S64 PolarHBondContact OD1-OG 2.68Å; L62-S64 VanDerWaalsContact C-N 3.29Å; L62-S64 PolarHBondContact O-N 2.92Å; S64-K68 WeakPolarHBondContact O-CD 3.41Å; S64-K68 WeakPolarHBondContact O-CE 3.41Å; S64-K68 PolarHBondContact O-NZ 3.16Å |
| 65 | L | 73.1 | Confident | 71.5 | Confident | 70 Ų | 70 | 85.9 Ų | 85.9 | 37% | 0.366 | 42% | 0.42 | S | S | . | . | H | α-helix | trans | -127.7 | -12.7 | -174.8 | -60.1 | 168.6 | 0 | 0 | 0 | 113.7 | I43 A61 L62 R67 K68 I75 I77 | I43-L65 HydrophobicContact CD1-CD1 4.49Å; A61-L65 HydrophobicContact CB-CD1 4.45Å; A61-L65 VanDerWaalsContact O-CB 3.25Å; A61-L65 WeakPolarHBondContact O-CB 3.42Å; A61-L65 PolarHBondContact O-N 3.25Å; L62-L65 PolarHBondContact O-N 3.07Å; L65-R67 PolarHBondContact O-N 2.75Å; L65-K68 PolarHBondContact O-N 3.44Å; L65-I75 HydrophobicContact CB-CD1 4.31Å; L65-I75 WeakPolarHBondContact O-CD1 3.43Å; L65-I75 WeakPolarHBondContact O-CG1 3.31Å; L65-I77 HydrophobicContact CB-CD1 3.36Å |
| 66 | D | 74.1 | Confident | 71.9 | Confident | 29 Ų | 29 | 90.5 Ų | 90.5 | 16% | 0.155 | 44% | 0.44 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -65.7 | 132.2 | 175.6 | -170 | 47.3 | 0 | 0 | 0 | 111.1 | L62 K68 E76 I77 | L62-D66 HydrophobicContact CD1-CB 4.31Å; L62-D66 WeakPolarHBondContact O-CB 3.25Å; L62-D66 PolarHBondContact O-N 3.17Å; D66-K68 PolarHBondContact O-N 2.84Å; D66-K68 VanDerWaalsContact O-N 3.11Å; D66-E76 WeakPolarHBondContact OD1-CA 3.31Å; D66-I77 HydrophobicContact CB-CB 4.27Å; D66-I77 HydrophobicContact CB-CG1 4.4Å; D66-I77 PolarHBondContact OD1-N 3.41Å |
| 67 | R | 70.1 | Confident | 72 | Confident | 171 Ų | 171 | 82.6 Ų | 82.6 | 65% | 0.645 | 41% | 0.411 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 61.7 | 10.5 | -178 | -60.4 | 178.2 | -70.6 | -105.5 | 2.3 | 115.8 | L65 Q74 I75 | L65-R67 PolarHBondContact O-N 2.75Å; R67-Q74 WeakPolarHBondContact O-CG 3.49Å; R67-Q74 PolarHBondContact O-NE2 3.04Å; R67-I75 WeakPolarHBondContact CA-O 3.34Å; R67-I75 PolarHBondContact N-O 2.69Å |
| 68 | K | 78 | Confident | 72.2 | Confident | 113 Ų | 113 | 83.5 Ų | 83.5 | 49% | 0.491 | 41% | 0.412 | S | S | . | . | | | trans | -76.5 | 151 | 171.2 | -69.9 | -162.5 | -179.3 | 164.2 | 0 | 111.3 | S64 L65 D66 V70 I75 | S64-K68 WeakPolarHBondContact O-CD 3.41Å; S64-K68 WeakPolarHBondContact O-CE 3.41Å; S64-K68 PolarHBondContact O-NZ 3.16Å; L65-K68 PolarHBondContact O-N 3.44Å; D66-K68 PolarHBondContact O-N 2.84Å; D66-K68 VanDerWaalsContact O-N 3.11Å; K68-V70 PolarHBondContact O-N 3.39Å; K68-I75 WeakPolarHBondContact O-CG1 2.74Å; K68-I75 PolarHBondContact O-N 3.41Å; K68-I75 VanDerWaalsContact O-N 3.09Å |
| 69 | W | 73.1 | Confident | 72 | Confident | 192 Ų | 192 | 88 Ų | 88 | 73% | 0.727 | 43% | 0.432 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -80 | 111.8 | 175.2 | -69.6 | 83.8 | 0 | 0 | 0 | 109.1 | | |
| 70 | V | 65.4 | Low | 71.7 | Confident | 58 Ų | 58 | 85.6 Ų | 85.6 | 35% | 0.352 | 43% | 0.426 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.3 | 130.8 | 176.4 | -178.9 | 0 | 0 | 0 | 0 | 107.9 | K68 G72 R73 I75 | K68-V70 PolarHBondContact O-N 3.39Å; V70-G72 PolarHBondContact O-N 2.85Å; V70-G72 VanDerWaalsContact O-N 3.08Å; V70-R73 PolarHBondContact N-O 2.83Å; V70-R73 CarbonylContact O-C 3.59Å; V70-R73 PolarHBondContact O-N 3.23Å; V70-I75 HydrophobicContact CB-CD1 4.17Å; V70-I75 HydrophobicContact CB-CG1 4.25Å; V70-I75 HydrophobicContact CB-CG2 4Å; V70-I75 HydrophobicContact CG2-CD1 3.53Å; V70-I75 HydrophobicContact CG2-CG1 3.83Å |
| 71 | C | 57.8 | Low | 70.3 | Confident | 112 Ų | 112 | 91.2 Ų | 91.2 | 76% | 0.757 | 45% | 0.449 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 47.7 | 35.5 | -176.3 | 66.2 | 0 | 0 | 0 | 0 | 115.3 | R73 | C71-R73 VanDerWaalsContact C-N 3.28Å; C71-R73 PolarHBondContact O-N 3.41Å |
| 72 | G | 72.6 | Confident | 69.8 | Low | 69 Ų | 69 | 93.3 Ų | 93.3 | 71% | 0.711 | 47% | 0.472 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 76.2 | 10.1 | 179.4 | 0 | 0 | 0 | 0 | 0 | 114.9 | V70 | V70-G72 PolarHBondContact O-N 2.85Å; V70-G72 VanDerWaalsContact O-N 3.08Å |
| 73 | R | 70.1 | Confident | 69.2 | Low | 178 Ų | 178 | 99.7 Ų | 99.7 | 67% | 0.672 | 51% | 0.507 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -128.5 | 135 | 175.3 | -168.3 | 171.9 | -179.1 | 153.8 | 2.2 | 109.1 | V70 C71 I75 | V70-R73 PolarHBondContact N-O 2.83Å; V70-R73 CarbonylContact O-C 3.59Å; V70-R73 PolarHBondContact O-N 3.23Å; C71-R73 VanDerWaalsContact C-N 3.28Å; C71-R73 PolarHBondContact O-N 3.41Å; R73-I75 PolarHBondContact O-N 3.22Å |
| 74 | Q | 73.6 | Confident | 68.7 | Low | 106 Ų | 106 | 101.8 Ų | 101.8 | 50% | 0.495 | 51% | 0.508 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -67.2 | 127.8 | 172.8 | -166.8 | 172.4 | 33.9 | 0 | 0 | 109.1 | R67 | R67-Q74 WeakPolarHBondContact O-CG 3.49Å; R67-Q74 PolarHBondContact O-NE2 3.04Å |
| 75 | I | 76.1 | Confident | 68 | Low | 12 Ų | 12 | 105.9 Ų | 105.9 | 6% | 0.062 | 52% | 0.521 | C | S | . | . | | | trans | -97.7 | 138.2 | 176.6 | 58 | 162.2 | 0 | 0 | 0 | 109.6 | I43 V45 L65 R67 K68 V70 R73 | I43-I75 HydrophobicContact CG2-CB 4.44Å; I43-I75 HydrophobicContact CG2-CD1 4.29Å; V45-I75 HydrophobicContact CG2-CG2 3.73Å; L65-I75 HydrophobicContact CB-CD1 4.31Å; L65-I75 WeakPolarHBondContact O-CD1 3.43Å; L65-I75 WeakPolarHBondContact O-CG1 3.31Å; R67-I75 WeakPolarHBondContact CA-O 3.34Å; R67-I75 PolarHBondContact N-O 2.69Å; K68-I75 WeakPolarHBondContact O-CG1 2.74Å; K68-I75 PolarHBondContact O-N 3.41Å; K68-I75 VanDerWaalsContact O-N 3.09Å; V70-I75 HydrophobicContact CB-CD1 4.17Å; V70-I75 HydrophobicContact CB-CG1 4.25Å; V70-I75 HydrophobicContact CB-CG2 4Å; V70-I75 HydrophobicContact CG2-CD1 3.53Å; V70-I75 HydrophobicContact CG2-CG1 3.83Å; R73-I75 PolarHBondContact O-N 3.22Å |
| 76 | E | 74.1 | Confident | 67.3 | Low | 122 Ų | 122 | 106 Ų | 106 | 57% | 0.57 | 52% | 0.524 | S | S | * | . | | | trans | -114.2 | 133.9 | 171 | -173.4 | -166.9 | 148.3 | 0 | 0 | 107.2 | D66 Q78 | D66-E76 WeakPolarHBondContact OD1-CA 3.31Å; E76-Q78 PolarHBondContact OE1-NE2 2.99Å |
| 77 | I | 75.6 | Confident | 66.7 | Low | 9 Ų | 9 | 109.5 Ų | 109.5 | 5% | 0.046 | 55% | 0.549 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.7 | 117 | -175.7 | -62 | -167.2 | 0 | 0 | 0 | 108.6 | I41 I43 A61 L62 L65 D66 | I41-I77 HydrophobicContact CB-CG2 4.33Å; I41-I77 HydrophobicContact CD1-CG2 4.28Å; I41-I77 HydrophobicContact CG1-CG2 4.34Å; I41-I77 HydrophobicContact CG2-CG2 3.19Å; I43-I77 HydrophobicContact CD1-CD1 3.51Å; I43-I77 HydrophobicContact CD1-CG1 4Å; I43-I77 HydrophobicContact CG1-CD1 3.89Å; I43-I77 HydrophobicContact CG1-CG1 3.86Å; I43-I77 HydrophobicContact CG1-CG2 4.19Å; I43-I77 HydrophobicContact CG2-CG1 4.45Å; A61-I77 WeakPolarHBondContact O-CD1 3.2Å; L62-I77 HydrophobicContact CD1-CB 3.8Å; L62-I77 HydrophobicContact CD1-CG2 3.64Å; L62-I77 WeakPolarHBondContact CD1-O 3.43Å; L65-I77 HydrophobicContact CB-CD1 3.36Å; D66-I77 HydrophobicContact CB-CB 4.27Å; D66-I77 HydrophobicContact CB-CG1 4.4Å; D66-I77 PolarHBondContact OD1-N 3.41Å |
| 78 | Q | 76.6 | Confident | 66.2 | Low | 109 Ų | 109 | 107.9 Ų | 107.9 | 51% | 0.509 | 55% | 0.553 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -113.8 | 141.9 | 178.4 | -66.6 | 179.8 | 0.3 | 0 | 0 | 110.2 | K42 E76 | K42-Q78 CarbonylContact C-O 3.56Å; K42-Q78 WeakPolarHBondContact CA-O 3.09Å; K42-Q78 WeakPolarHBondContact CB-O 3.5Å; K42-Q78 PolarHBondContact N-O 3.5Å; K42-Q78 PolarHBondContact O-N 3.05Å; E76-Q78 PolarHBondContact OE1-NE2 2.99Å |
| 79 | F | 63.3 | Low | 65.4 | Low | 95 Ų | 95 | 107.1 Ų | 107.1 | 42% | 0.417 | 55% | 0.551 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -70.3 | 133.6 | 169.5 | -66.1 | -64.4 | 0 | 0 | 0 | 110.1 | V39 I41 L62 Q81 | V39-F79 HydrophobicContact CB-CE1 4.47Å; V39-F79 HydrophobicContact CG1-CD1 3.19Å; V39-F79 HydrophobicContact CG1-CE1 3.04Å; V39-F79 HydrophobicContact CG1-CG 4.11Å; V39-F79 HydrophobicContact CG1-CZ 3.85Å; I41-F79 HydrophobicContact CD1-CD1 4.42Å; I41-F79 HydrophobicContact CD1-CE1 3.72Å; I41-F79 HydrophobicContact CD1-CZ 4.47Å; I41-F79 HydrophobicContact CG1-CD1 3.52Å; I41-F79 HydrophobicContact CG1-CE1 3.29Å; I41-F79 HydrophobicContact CG1-CZ 4.37Å; L62-F79 HydrophobicContact CB-CZ 4.49Å; L62-F79 HydrophobicContact CD2-CE2 3.75Å; L62-F79 HydrophobicContact CD2-CZ 3.69Å; L62-F79 HydrophobicContact CG-CZ 4.49Å; F79-Q81 PolarHBondContact O-N 3.46Å |
| 80 | A | 62.3 | Low | 64.8 | Low | 32 Ų | 32 | 104.7 Ų | 104.7 | 26% | 0.264 | 55% | 0.55 | S | S | . | . | | | trans | -84.2 | 105 | 168 | 0 | 0 | 0 | 0 | 0 | 108.8 | K40 K42 G82 | K40-A80 PolarHBondContact O-N 2.69Å; K42-A80 HydrophobicContact CB-CB 3.84Å; K42-A80 HydrophobicContact CD-CB 3.85Å; K42-A80 HydrophobicContact CG-CB 4.48Å; A80-G82 PolarHBondContact O-N 2.79Å |
| 81 | Q | 48.3 | Very low | 64.6 | Low | 207 Ų | 207 | 108.8 Ų | 108.8 | 97% | 0.967 | 56% | 0.563 | S | S | * | * | | | trans | -81.1 | 98.5 | 170.1 | -161.3 | 172.4 | 2.6 | 0 | 0 | 108.8 | F79 | F79-Q81 PolarHBondContact O-N 3.46Š|
| 82 | G | 58.6 | Low | 64.6 | Low | 54 Ų | 54 | 106.2 Ų | 106.2 | 56% | 0.557 | 55% | 0.546 | S | S | * | . | S | Bend | trans | 148.3 | 130.6 | 173.6 | 0 | 0 | 0 | 0 | 0 | 113.9 | A80 R84 | A80-G82 PolarHBondContact O-N 2.79Å; G82-R84 PolarHBondContact O-N 3.09Å |
| 83 | D | 61.3 | Low | 63.8 | Low | 169 Ų | 169 | 110.3 Ų | 110.3 | 90% | 0.904 | 54% | 0.544 | S | S | * | . | | | trans | -64.1 | 105 | 171.8 | -102 | -35.6 | 0 | 0 | 0 | 110.3 | | |
| 84 | R | 63.9 | Low | 63.2 | Low | 186 Ų | 186 | 109.8 Ų | 109.8 | 70% | 0.702 | 55% | 0.55 | S | S | * | . | | | trans | -78.8 | 128.7 | 155.8 | -69.8 | 179.2 | 82.4 | 106 | -4.9 | 106.9 | G82 T86 | G82-R84 PolarHBondContact O-N 3.09Å; R84-T86 PolarHBondContact O-N 3.37Å |
| 85 | K | 60.6 | Low | 62.4 | Low | 131 Ų | 131 | 115.4 Ų | 115.4 | 57% | 0.57 | 57% | 0.566 | S | S | * | * | | | trans | -18.9 | 121.9 | 168.1 | -70.2 | -171.9 | -179.3 | -172.5 | 0 | 112.7 | Q89 | K85-Q89 VanDerWaalsContact CA-OE1 3.24Å; K85-Q89 HydrophobicContact CB-CB 3.7Å; K85-Q89 HydrophobicContact CD-CB 4.35Å; K85-Q89 HydrophobicContact CG-CB 4.2Å |
| 86 | T | 58.5 | Low | 61.3 | Low | 71 Ų | 71 | 124.5 Ų | 124.5 | 44% | 0.436 | 60% | 0.6 | S | S | . | * | | | trans | -51.1 | 151.7 | 175.5 | 58.8 | 0 | 0 | 0 | 0 | 109.9 | R84 N88 Q89 M90 | R84-T86 PolarHBondContact O-N 3.37Å; T86-N88 PolarHBondContact O-N 2.91Å; T86-Q89 WeakPolarHBondContact O-CA 3.35Å; T86-Q89 VanDerWaalsContact O-CB 3.31Å; T86-Q89 WeakPolarHBondContact O-CB 3.26Å; T86-Q89 PolarHBondContact O-N 3.06Å; T86-Q89 WeakPolarHBondContact OG1-CG 3.31Å; T86-M90 PolarHBondContact O-N 2.97Å |
| 87 | P | 61.4 | Low | 60.1 | Low | 104 Ų | 104 | 122.7 Ų | 122.7 | 68% | 0.675 | 60% | 0.601 | S | S | * | * | H | α-helix | trans | -52.5 | -31.2 | -178.2 | 14.5 | -28 | 0 | 0 | 0 | 113.4 | Q89 M90 | P87-Q89 VanDerWaalsContact C-N 3.34Å; P87-Q89 PolarHBondContact O-N 3.01Å; P87-M90 PolarHBondContact O-N 3.01Å |
| 88 | N | 58.6 | Low | 59.2 | Low | 136 Ų | 136 | 129 Ų | 129 | 73% | 0.727 | 64% | 0.642 | S | S | * | * | H | α-helix | trans | -64.1 | -33.6 | 171.1 | -84 | -11.7 | 0 | 0 | 0 | 113.8 | T86 M90 K91 | T86-N88 PolarHBondContact O-N 2.91Å; N88-M90 VanDerWaalsContact C-N 3.34Å; N88-K91 PolarHBondContact O-N 3Å |
| 89 | Q | 62.6 | Low | 58.1 | Low | 98 Ų | 98 | 127 Ų | 127 | 46% | 0.458 | 65% | 0.651 | S | S | . | * | H | α-helix | trans | -78.6 | -12.1 | 175.7 | -68.3 | 177.9 | 2.4 | 0 | 0 | 113.7 | K85 T86 P87 S92 | K85-Q89 VanDerWaalsContact CA-OE1 3.24Å; K85-Q89 HydrophobicContact CB-CB 3.7Å; K85-Q89 HydrophobicContact CD-CB 4.35Å; K85-Q89 HydrophobicContact CG-CB 4.2Å; T86-Q89 WeakPolarHBondContact O-CA 3.35Å; T86-Q89 VanDerWaalsContact O-CB 3.31Å; T86-Q89 WeakPolarHBondContact O-CB 3.26Å; T86-Q89 PolarHBondContact O-N 3.06Å; T86-Q89 WeakPolarHBondContact OG1-CG 3.31Å; P87-Q89 VanDerWaalsContact C-N 3.34Å; P87-Q89 PolarHBondContact O-N 3.01Å; Q89-S92 PolarHBondContact O-OG 3.1Å |
| 90 | M | 60.6 | Low | 57.5 | Low | 140 Ų | 140 | 133.8 Ų | 133.8 | 69% | 0.69 | 67% | 0.674 | S | S | * | * | H | α-helix | trans | -78.6 | -28 | 168 | -71.5 | -178.7 | 56.8 | 0 | 0 | 112.2 | T86 P87 N88 | T86-M90 PolarHBondContact O-N 2.97Å; P87-M90 PolarHBondContact O-N 3.01Å; N88-M90 VanDerWaalsContact C-N 3.34Å |
| 91 | K | 60.1 | Low | 57.1 | Low | 144 Ų | 144 | 138 Ų | 138 | 63% | 0.626 | 70% | 0.702 | S | S | * | * | H | α-helix | trans | -79 | -18.9 | -175.4 | -159.9 | 150.2 | 176.2 | 174.8 | 0 | 114.1 | N88 | N88-K91 PolarHBondContact O-N 3Å |
| 92 | S | 57.8 | Low | 57.2 | Low | 59 Ų | 59 | 133 Ų | 133 | 41% | 0.413 | 69% | 0.69 | S | S | . | * | H | α-helix | trans | -83.6 | -19.6 | -177.8 | 51.3 | 0 | 0 | 0 | 0 | 114.2 | Q89 R96 | Q89-S92 PolarHBondContact O-OG 3.1Å; S92-R96 PolarHBondContact O-N 3.47Å |
| 93 | K | 57 | Low | 56.8 | Low | 155 Ų | 155 | 141.6 Ų | 141.6 | 67% | 0.674 | 71% | 0.705 | S | S | * | * | H | α-helix | trans | -73 | -29.3 | 174.1 | -165.8 | 93.6 | -178 | -175.9 | 0 | 111.7 | R95 R96 | K93-R95 VanDerWaalsContact C-N 3.32Å; K93-R96 CarbonylContact O-C 3.54Å; K93-R96 PolarHBondContact O-N 3.22Å |
| 94 | E | 57.6 | Low | 55.9 | Low | 167 Ų | 167 | 142.8 Ų | 142.8 | 78% | 0.78 | 70% | 0.698 | S | S | * | * | H | α-helix | trans | -72.3 | -26.8 | 177.3 | -150.6 | 176.6 | -148.8 | 0 | 0 | 112.3 | | |
| 95 | R | 54.9 | Low | 55.3 | Low | 224 Ų | 224 | 140.9 Ų | 140.9 | 85% | 0.845 | 70% | 0.702 | S | S | * | * | H | α-helix | trans | -92.7 | -13.3 | 176.7 | -70.9 | -174.8 | 168.8 | -111.1 | -1 | 114.5 | K93 | K93-R95 VanDerWaalsContact C-N 3.32Å |
| 96 | R | 54.3 | Low | 54.8 | Low | 202 Ų | 202 | 140.6 Ų | 140.6 | 76% | 0.762 | 71% | 0.707 | S | S | * | * | | | trans | -125.3 | 63.7 | 178.7 | -64.5 | -177 | -172.1 | 177.3 | 2 | 110 | S92 K93 P98 | S92-R96 PolarHBondContact O-N 3.47Å; K93-R96 CarbonylContact O-C 3.54Å; K93-R96 PolarHBondContact O-N 3.22Å; R96-P98 WeakPolarHBondContact O-CD 3.33Å |
| 97 | S | 47.7 | Very low | 54.2 | Low | 85 Ų | 85 | 145.6 Ų | 145.6 | 59% | 0.594 | 72% | 0.719 | S | S | * | * | | | trans | -73.9 | 115.5 | 154.7 | -66 | 0 | 0 | 0 | 0 | 107.8 | G99 | S97-G99 PolarHBondContact O-N 2.9Š|
| 98 | P | 56.8 | Low | 53.8 | Low | 142 Ų | 142 | 148.4 Ų | 148.4 | 92% | 0.922 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.4 | 40.5 | 176.4 | 32.8 | -35.5 | 0 | 0 | 0 | 112.3 | R96 | R96-P98 WeakPolarHBondContact O-CD 3.33Š|
| 99 | G | 53.8 | Low | 53.5 | Low | 67 Ų | 67 | 152.3 Ų | 152.3 | 69% | 0.691 | 73% | 0.733 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -150.3 | 20.1 | -166.6 | 0 | 0 | 0 | 0 | 0 | 116 | S97 | S97-G99 PolarHBondContact O-N 2.9Š|
| 100 | R | 50.1 | Low | 53 | Low | 236 Ų | 236 | 153.8 Ų | 153.8 | 89% | 0.891 | 74% | 0.744 | S | S | * | * | S | Bend | trans | -142.2 | 27.8 | 176.9 | -138 | 178.9 | -169.2 | -89.5 | 3.5 | 114.9 | | |
| 101 | S | 53.8 | Low | 52.6 | Low | 122 Ų | 122 | 150.5 Ų | 150.5 | 85% | 0.853 | 75% | 0.745 | S | S | * | * | S | Bend | trans | -126.4 | 41.9 | 174.3 | -171.6 | 0 | 0 | 0 | 0 | 111.6 | | |
| 102 | S | 51.6 | Low | 52.3 | Low | 102 Ų | 102 | 155.4 Ų | 155.4 | 71% | 0.713 | 76% | 0.76 | S | S | * | * | | | trans | -153.3 | 72.6 | 169.7 | -173.8 | 0 | 0 | 0 | 0 | 108.2 | | |
| 103 | R | 49.1 | Very low | 52 | Low | 234 Ų | 234 | 163.9 Ų | 163.9 | 88% | 0.883 | 78% | 0.783 | S | S | * | * | S | Bend | trans | -135.7 | 9.1 | 168.1 | -141 | -178.1 | -145.4 | -158.4 | 4.1 | 112.1 | | |
| 104 | Y | 43.8 | Very low | 51.8 | Low | 194 Ų | 194 | 167.9 Ų | 167.9 | 76% | 0.761 | 79% | 0.794 | S | S | * | * | S | Bend | trans | -141.4 | 16.2 | -174 | -111 | -81.8 | 0 | 0 | 0 | 112.8 | Y107 | Y104-Y107 HydrophobicContact CD1-CD2 4.05Å; Y104-Y107 HydrophobicContact CD1-CE2 4.11Å; Y104-Y107 HydrophobicContact CE1-CD2 4.17Å; Y104-Y107 AromaticContact CE1-CE2 3.92Å; Y104-Y107 HydrophobicContact CE1-CE2 3.92Å |
| 105 | D | 51 | Low | 51 | Low | 146 Ų | 146 | 170.9 Ų | 170.9 | 78% | 0.781 | 80% | 0.798 | S | S | * | * | S | Bend | trans | -103.9 | 22 | 178.7 | -129.7 | -70.7 | 0 | 0 | 0 | 111.8 | | |
| 106 | D | 48.7 | Very low | 50.8 | Low | 125 Ų | 125 | 165.6 Ų | 165.6 | 67% | 0.668 | 80% | 0.796 | S | S | * | * | S | Bend | trans | -115.6 | 11.1 | -175.7 | -152.3 | -106.9 | 0 | 0 | 0 | 112.7 | | |
| 107 | Y | 46.1 | Very low | 50.2 | Low | 176 Ų | 176 | 166.8 Ų | 166.8 | 69% | 0.69 | 80% | 0.8 | S | S | * | * | S | Bend | trans | -99.3 | -9.9 | -178.5 | -74.1 | -72.2 | 0 | 0 | 0 | 114.6 | Y104 | Y104-Y107 HydrophobicContact CD1-CD2 4.05Å; Y104-Y107 HydrophobicContact CD1-CE2 4.11Å; Y104-Y107 HydrophobicContact CE1-CD2 4.17Å; Y104-Y107 AromaticContact CE1-CE2 3.92Å; Y104-Y107 HydrophobicContact CE1-CE2 3.92Å |
| 108 | D | 53.2 | Low | 50.4 | Low | 163 Ų | 163 | 168.6 Ų | 168.6 | 87% | 0.872 | 81% | 0.813 | S | S | * | * | S | Bend | trans | -102.8 | -2.9 | -176.6 | -83.4 | -77.3 | 0 | 0 | 0 | 114.6 | | |
| 109 | R | 52.8 | Low | 49.7 | Very low | 218 Ų | 218 | 173.8 Ų | 173.8 | 82% | 0.823 | 81% | 0.814 | S | S | * | * | S | Bend | trans | -90.2 | -22.8 | -173.4 | -147.9 | -169.5 | -162.8 | -143.4 | 5.9 | 115.5 | | |
| 110 | D | 52.3 | Low | 49 | Very low | 129 Ų | 129 | 175.7 Ų | 175.7 | 69% | 0.69 | 82% | 0.817 | S | S | * | * | S | Bend | trans | -124.1 | 20.9 | -164.2 | -69 | -64.6 | 0 | 0 | 0 | 115.6 | | |
| 111 | G | 52.4 | Low | 48.9 | Very low | 70 Ų | 70 | 175.1 Ų | 175.1 | 72% | 0.722 | 82% | 0.816 | S | S | * | * | S | Bend | trans | -79.1 | -14.4 | 179.5 | 0 | 0 | 0 | 0 | 0 | 116 | | |
| 112 | W | 53 | Low | 48.4 | Very low | 248 Ų | 248 | 178 Ų | 178 | 94% | 0.939 | 82% | 0.816 | S | S | * | * | S | Bend | trans | -111.6 | 12.5 | -162.5 | -73.4 | 23.2 | 0 | 0 | 0 | 115.2 | | |
| 113 | R | 52.1 | Low | 47.9 | Very low | 236 Ų | 236 | 185.1 Ų | 185.1 | 89% | 0.891 | 83% | 0.828 | S | S | * | * | S | Bend | trans | -113.3 | 85.5 | 174 | -81.3 | -175.4 | 179.3 | -120.3 | 1.2 | 112.7 | | |
| 114 | R | 53 | Low | 47.8 | Very low | 240 Ų | 240 | 184.7 Ų | 184.7 | 91% | 0.906 | 83% | 0.828 | S | S | * | * | | | trans | 38.4 | 97.7 | 132.6 | -61.7 | -175.4 | -170.9 | -116 | 3.2 | 116.1 | | |
| 115 | R | 41.3 | Very low | 47.9 | Very low | 229 Ų | 229 | 187 Ų | 187 | 86% | 0.864 | 84% | 0.835 | S | S | * | * | | | trans | -146.4 | 85.7 | 150.3 | -147.3 | 158.5 | -166.6 | 165.3 | 2.2 | 112.3 | R117 | R115-R117 PolarHBondContact O-N 3.22Š|
| 116 | S | 50.8 | Low | 47.7 | Very low | 114 Ų | 114 | 185.6 Ų | 185.6 | 80% | 0.797 | 84% | 0.836 | S | S | * | * | | | trans | -55.2 | 120.2 | 160.5 | -50.9 | 0 | 0 | 0 | 0 | 109.5 | | |
| 117 | R | 41.3 | Very low | 47.2 | Very low | 227 Ų | 227 | 191.4 Ų | 191.4 | 86% | 0.857 | 85% | 0.849 | S | S | * | * | | | trans | -168.2 | 117.3 | 153.5 | -112.8 | 170.2 | 178.6 | 93.6 | -5 | 110.9 | R115 | R115-R117 PolarHBondContact O-N 3.22Š|
| 118 | S | 51.1 | Low | 47.3 | Very low | 122 Ų | 122 | 188.5 Ų | 188.5 | 85% | 0.853 | 85% | 0.854 | S | S | * | * | | | trans | -50.2 | 146.6 | -175.5 | -32.7 | 0 | 0 | 0 | 0 | 115.2 | | |
| 119 | R | 41.8 | Very low | 46.7 | Very low | 251 Ų | 251 | 187.1 Ų | 187.1 | 95% | 0.947 | 85% | 0.854 | S | S | * | * | | | trans | -145.9 | 122.2 | 154.8 | -111.2 | 175.6 | -177.6 | 128.8 | 0.3 | 111.6 | | |
| 120 | S | 39.6 | Very low | 46.3 | Very low | 108 Ų | 108 | 182 Ų | 182 | 76% | 0.755 | 85% | 0.852 | S | S | * | * | | | trans | -72.1 | 151.4 | -168.5 | 54.8 | 0 | 0 | 0 | 0 | 114.6 | | |
| 121 | Y | 47.4 | Very low | 45.9 | Very low | 223 Ų | 223 | 185.3 Ų | 185.3 | 88% | 0.875 | 86% | 0.856 | S | S | * | * | | | trans | -5.3 | 115.4 | 140.8 | -166.5 | -98.8 | 0 | 0 | 0 | 116.1 | | |
| 122 | E | 44 | Very low | 45.5 | Very low | 183 Ų | 183 | 187 Ų | 187 | 86% | 0.855 | 85% | 0.849 | S | S | * | * | | | trans | -179.7 | 44.7 | 154.8 | -104.7 | 164.7 | -156.7 | 0 | 0 | 114.3 | | |
| 123 | R | 42 | Very low | 45.3 | Very low | 252 Ų | 252 | 187 Ų | 187 | 95% | 0.951 | 85% | 0.848 | S | S | * | * | | | trans | -100.9 | 68.3 | 171.7 | -169.1 | 178.7 | -77.9 | -124.9 | -0.8 | 111.3 | | |
| 124 | Y | 45.3 | Very low | 44.9 | Very low | 225 Ų | 225 | 186.2 Ų | 186.2 | 88% | 0.882 | 85% | 0.846 | S | S | * | * | | | trans | -137.8 | 82.6 | 167 | -155.9 | -94 | 0 | 0 | 0 | 111.8 | | |
| 125 | R | 47 | Very low | 44.6 | Very low | 243 Ų | 243 | 186.7 Ų | 186.7 | 92% | 0.917 | 85% | 0.847 | S | S | * | * | | | trans | -157.5 | 91 | 164.8 | -115.7 | 177.3 | -171.7 | 174.1 | 3.5 | 111.3 | | |
| 126 | S | 45.7 | Very low | 45.1 | Very low | 116 Ų | 116 | 187.3 Ų | 187.3 | 81% | 0.811 | 85% | 0.85 | S | S | * | * | | | trans | -157.5 | 80.3 | 162.8 | -43.5 | 0 | 0 | 0 | 0 | 107.3 | | |
| 127 | R | 38.2 | Very low | 44.3 | Very low | 246 Ų | 246 | 193.3 Ų | 193.3 | 93% | 0.928 | 86% | 0.855 | S | S | * | * | | | | 40.7 | 92.4 | 90.6 | -153.6 | 121.5 | -179 | -176.1 | -0 | 113.1 | | |
| 128 | S | 48.7 | Very low | 44.5 | Very low | 115 Ų | 115 | 188.1 Ų | 188.1 | 80% | 0.804 | 85% | 0.853 | S | S | * | * | | | trans | -66.7 | 147.4 | 176 | -46.2 | 0 | 0 | 0 | 0 | 113.4 | | |
| 129 | P | 41.5 | Very low | 44 | Very low | 134 Ų | 134 | 191.1 Ų | 191.1 | 87% | 0.87 | 85% | 0.854 | S | S | * | * | | | trans | -117.5 | 121.1 | 137.8 | -11.7 | 31.4 | 0 | 0 | 0 | 114 | | |
| 130 | S | 43.3 | Very low | 43.9 | Very low | 110 Ų | 110 | 184.4 Ų | 184.4 | 77% | 0.769 | 85% | 0.845 | S | S | * | * | | | trans | -86.3 | 137.8 | 164.3 | 170.7 | 0 | 0 | 0 | 0 | 109 | | |
| 131 | Y | 44.4 | Very low | 44.2 | Very low | 199 Ų | 199 | 184 Ų | 184 | 78% | 0.78 | 84% | 0.84 | S | S | * | * | | | | 179.6 | 151.1 | 121.7 | -148.7 | -116.6 | 0 | 0 | 0 | 111.3 | | |
| 132 | D | 43.7 | Very low | 44.2 | Very low | 107 Ų | 107 | 184.4 Ų | 184.4 | 57% | 0.572 | 84% | 0.84 | S | S | * | * | | | trans | 81.3 | 66.6 | 167.3 | -91.2 | -55.9 | 0 | 0 | 0 | 121.6 | R134 | D132-R134 PolarHBondContact O-N 3.01Å; D132-R134 IonicContact OD1-NE 3.17Å |
| 133 | R | 48.9 | Very low | 43.8 | Very low | 247 Ų | 247 | 184 Ų | 184 | 93% | 0.932 | 84% | 0.838 | S | S | * | * | | | trans | -67.9 | 89.6 | 147.3 | -61.5 | 174.5 | -173.5 | 156.9 | -0.2 | 111.5 | | |
| 134 | R | 44.2 | Very low | 43.9 | Very low | 220 Ų | 220 | 177.3 Ų | 177.3 | 83% | 0.83 | 83% | 0.83 | S | S | * | * | | | trans | -134 | 68.4 | 161.7 | -68.7 | -164.2 | -169.8 | -140.6 | 3.3 | 113.8 | D132 R136 | D132-R134 PolarHBondContact O-N 3.01Å; D132-R134 IonicContact OD1-NE 3.17Å; R134-R136 PolarHBondContact O-N 3.05Å |
| 135 | R | 47.2 | Very low | 43.9 | Very low | 249 Ų | 249 | 178.7 Ų | 178.7 | 94% | 0.94 | 83% | 0.834 | S | S | * | * | | | trans | -86.9 | 82 | 163.4 | -169.8 | -176 | -165.5 | -150.6 | 4.2 | 109.7 | | |
| 136 | R | 50.2 | Low | 43.6 | Very low | 242 Ų | 242 | 170.3 Ų | 170.3 | 91% | 0.913 | 82% | 0.823 | S | S | * | * | | | trans | -142.7 | 78.7 | 168.2 | -79.4 | -155.6 | -174.3 | -110.9 | 5.6 | 112.3 | R134 | R134-R136 PolarHBondContact O-N 3.05Š|
| 137 | R | 34.8 | Very low | 43.6 | Very low | 240 Ų | 240 | 174.4 Ų | 174.4 | 91% | 0.906 | 82% | 0.82 | S | S | * | * | | | trans | -162.7 | 109.7 | 141.4 | -135.5 | 167.5 | -175.6 | 161.5 | 1.3 | 109.5 | | |
| 138 | S | 45.1 | Very low | 43.7 | Very low | 118 Ų | 118 | 171.6 Ų | 171.6 | 83% | 0.825 | 82% | 0.82 | S | S | * | * | | | trans | -111.6 | 113.5 | 173.4 | 45.1 | 0 | 0 | 0 | 0 | 107.7 | | |
| 139 | E | 41.1 | Very low | 43.4 | Very low | 185 Ų | 185 | 174.1 Ų | 174.1 | 86% | 0.864 | 81% | 0.813 | S | S | * | * | | | trans | -136.2 | 121.3 | 152.7 | -102.6 | 169.1 | 126.1 | 0 | 0 | 106.3 | | |
| 140 | S | 38.9 | Very low | 43.7 | Very low | 110 Ų | 110 | 171.1 Ų | 171.1 | 77% | 0.769 | 81% | 0.807 | S | S | * | * | | | trans | -85.6 | -168.3 | -175.5 | 48.3 | 0 | 0 | 0 | 0 | 110.3 | | |
| 141 | P | 46.9 | Very low | 43.8 | Very low | 100 Ų | 100 | 177.9 Ų | 177.9 | 65% | 0.649 | 82% | 0.816 | S | S | * | * | | | cis | -134.6 | 157 | -11.5 | 12.3 | 14.2 | 0 | 0 | 0 | 115.3 | | |
| 142 | R | 46.3 | Very low | 43.8 | Very low | 232 Ų | 232 | 171.9 Ų | 171.9 | 88% | 0.875 | 81% | 0.814 | S | S | * | * | | | trans | 48.6 | 114.1 | 141.1 | -61.1 | 172.9 | -179.5 | -104.7 | 0.3 | 119.9 | | |
| 143 | E | 36.9 | Very low | 43.4 | Very low | 174 Ų | 174 | 176.3 Ų | 176.3 | 81% | 0.813 | 82% | 0.823 | S | S | * | * | | | | -169.1 | 102.9 | 125.8 | -159.2 | 86.5 | -177.7 | 0 | 0 | 109.4 | | |
| 144 | S | 44.6 | Very low | 43.4 | Very low | 111 Ų | 111 | 170.2 Ų | 170.2 | 78% | 0.776 | 82% | 0.819 | S | S | * | * | | | trans | 47.8 | 67.6 | 146.9 | -56.5 | 0 | 0 | 0 | 0 | 121.9 | | |
| 145 | R | 44.7 | Very low | 43.2 | Very low | 254 Ų | 254 | 168.3 Ų | 168.3 | 96% | 0.958 | 81% | 0.811 | S | S | * | * | | | trans | -110.8 | 45.2 | 149.8 | -79.7 | -173.3 | -171.2 | 148.4 | 4.6 | 112.4 | R147 | R145-R147 PolarHBondContact O-N 3.34Å; R145-R147 VanDerWaalsContact O-N 3.15Å |
| 146 | G | 41.5 | Very low | 42.8 | Very low | 67 Ų | 67 | 162.2 Ų | 162.2 | 69% | 0.691 | 81% | 0.807 | S | S | * | * | | | trans | -67.7 | 107.9 | 175.4 | 0 | 0 | 0 | 0 | 0 | 112 | | |
| 147 | R | 45.7 | Very low | 42.5 | Very low | 202 Ų | 202 | 162.2 Ų | 162.2 | 76% | 0.762 | 81% | 0.807 | S | S | * | * | | | trans | 46.6 | 100.3 | 140 | -57.5 | -179.2 | -167.3 | -139 | 14 | 116.9 | R145 Y149 | R145-R147 PolarHBondContact O-N 3.34Å; R145-R147 VanDerWaalsContact O-N 3.15Å; R147-Y149 HydrophobicContact CB-CE1 4.18Å; R147-Y149 VanDerWaalsContact CD-OH 3.31Å; R147-Y149 WeakPolarHBondContact CD-OH 3.36Å; R147-Y149 HydrophobicContact CG-CE1 4.09Å; R147-Y149 PolarHBondContact NH1-OH 3.25Å |
| 148 | M | 38.6 | Very low | 43 | Very low | 188 Ų | 188 | 159.7 Ų | 159.7 | 93% | 0.926 | 81% | 0.805 | S | S | * | * | | | trans | -119.2 | 84.9 | 152.6 | -166.2 | 179 | -169.5 | 0 | 0 | 110 | | |
| 149 | Y | 43.1 | Very low | 43.1 | Very low | 167 Ų | 167 | 160.3 Ų | 160.3 | 66% | 0.655 | 80% | 0.799 | S | S | * | * | | | trans | -113.7 | 106.9 | 152.1 | 33.7 | -95.6 | 0 | 0 | 0 | 107.9 | R147 | R147-Y149 HydrophobicContact CB-CE1 4.18Å; R147-Y149 VanDerWaalsContact CD-OH 3.31Å; R147-Y149 WeakPolarHBondContact CD-OH 3.36Å; R147-Y149 HydrophobicContact CG-CE1 4.09Å; R147-Y149 PolarHBondContact NH1-OH 3.25Å |
| 150 | G | 47.8 | Very low | 43.4 | Very low | 72 Ų | 72 | 159.5 Ų | 159.5 | 74% | 0.742 | 80% | 0.801 | S | S | * | * | | | trans | 60.4 | 97.4 | 152.7 | 0 | 0 | 0 | 0 | 0 | 119.4 | | |
| 151 | R | 45 | Very low | 43.6 | Very low | 252 Ų | 252 | 166 Ų | 166 | 95% | 0.951 | 81% | 0.808 | S | S | * | * | | | trans | -163.5 | 117.1 | 141.2 | -141.1 | 163.4 | -179.1 | -113.1 | -0 | 112.7 | | |
| 152 | G | 44.2 | Very low | 43.7 | Very low | 73 Ų | 73 | 170.9 Ų | 170.9 | 75% | 0.753 | 82% | 0.815 | S | S | * | * | | | trans | 84.5 | 95.8 | 154.7 | 0 | 0 | 0 | 0 | 0 | 118.3 | | |
| 153 | R | 36.2 | Very low | 43.3 | Very low | 199 Ų | 199 | 171.7 Ų | 171.7 | 75% | 0.751 | 82% | 0.818 | S | S | * | * | | | trans | -138.9 | 73.3 | 153.3 | -155.6 | 176 | -162.5 | -175.8 | 6.1 | 111.2 | R155 | R153-R155 HydrophobicContact CG-CG 4.2Å; R153-R155 PolarHBondContact O-N 3.35Å |
| 154 | S | 49 | Very low | 43.5 | Very low | 120 Ų | 120 | 171.7 Ų | 171.7 | 84% | 0.839 | 82% | 0.818 | S | S | * | * | | | trans | -65 | 103.9 | 157.9 | -18.2 | 0 | 0 | 0 | 0 | 107.7 | | |
| 155 | R | 40.2 | Very low | 43.2 | Very low | 180 Ų | 180 | 177.2 Ų | 177.2 | 68% | 0.679 | 82% | 0.822 | S | S | * | * | | | trans | -142.7 | 95 | 163.9 | -69.1 | -169.2 | -174.5 | 170.6 | 0.5 | 109.2 | R153 R157 | R153-R155 HydrophobicContact CG-CG 4.2Å; R153-R155 PolarHBondContact O-N 3.35Å; R155-R157 PolarHBondContact O-N 3.13Å |
| 156 | S | 38.2 | Very low | 43.3 | Very low | 120 Ų | 120 | 170.9 Ų | 170.9 | 84% | 0.839 | 81% | 0.814 | S | S | * | * | | | trans | -39.1 | 119.4 | 160 | -40.7 | 0 | 0 | 0 | 0 | 109.7 | | |
| 157 | R | 43.8 | Very low | 43.2 | Very low | 243 Ų | 243 | 179.3 Ų | 179.3 | 92% | 0.917 | 83% | 0.825 | S | S | * | * | | | trans | -118.9 | 62.4 | 167.4 | -86.7 | -169.1 | 175.2 | -151 | -0.9 | 108.1 | R155 | R155-R157 PolarHBondContact O-N 3.13Š|
| 158 | E | 45.5 | Very low | 43.1 | Very low | 186 Ų | 186 | 179.2 Ų | 179.2 | 87% | 0.869 | 83% | 0.83 | S | S | * | * | | | trans | -131.2 | 134.9 | 163.9 | -69.5 | -177.4 | 153 | 0 | 0 | 106.3 | | |
| 159 | D | 47.5 | Very low | 43.1 | Very low | 132 Ų | 132 | 177.1 Ų | 177.1 | 71% | 0.706 | 82% | 0.818 | S | S | * | * | S | Bend | trans | 92.5 | 54.9 | 172.7 | -134.2 | -103.4 | 0 | 0 | 0 | 120.6 | | |
| 160 | D | 48.1 | Very low | 42.8 | Very low | 167 Ų | 167 | 174.3 Ų | 174.3 | 89% | 0.893 | 82% | 0.823 | S | S | * | * | | | trans | -138.6 | 31.8 | 160.9 | -92.2 | -49.7 | 0 | 0 | 0 | 112.8 | | |
| 161 | R | 43.2 | Very low | 42.4 | Very low | 247 Ų | 247 | 181.4 Ų | 181.4 | 93% | 0.932 | 83% | 0.827 | S | S | * | * | S | Bend | trans | -111.4 | 12.8 | 172.9 | -64.9 | -166.2 | -152.4 | 156.9 | 8.5 | 114.1 | | |
| 162 | Y | 47.2 | Very low | 42 | Very low | 202 Ų | 202 | 180.7 Ų | 180.7 | 79% | 0.792 | 83% | 0.825 | S | S | * | * | | | trans | -119.9 | 11.2 | -173.7 | -104.5 | -79.3 | 0 | 0 | 0 | 116.5 | | |
| 163 | R | 38.8 | Very low | 41.4 | Very low | 249 Ų | 249 | 189 Ų | 189 | 94% | 0.94 | 83% | 0.833 | S | S | * | * | S | Bend | trans | -109.3 | 101.9 | 169.7 | -75.5 | -171.8 | -178.9 | -167.3 | 1.9 | 112.2 | | |
| 164 | Q | 40.4 | Very low | 41.4 | Very low | 174 Ų | 174 | 184.7 Ų | 184.7 | 81% | 0.813 | 83% | 0.833 | S | S | * | * | | | trans | -47.6 | 135.8 | 175.5 | -67.9 | -76.1 | 12.6 | 0 | 0 | 113.3 | P166 | Q164-P166 WeakPolarHBondContact O-CD 3.32Š|
| 165 | R | 39.6 | Very low | 40.6 | Very low | 227 Ų | 227 | 191 Ų | 191 | 86% | 0.857 | 84% | 0.838 | S | S | * | * | | | trans | -42.8 | 115.7 | 160.2 | 177.4 | -178.4 | 174.9 | -140.7 | 3.7 | 112.4 | R167 | R165-R167 PolarHBondContact O-N 3.14Š|
| 166 | P | 45 | Very low | 40.5 | Very low | 122 Ų | 122 | 187.6 Ų | 187.6 | 79% | 0.792 | 84% | 0.843 | S | S | * | * | | | trans | -77.7 | 121.2 | 166.2 | 28.2 | -27.8 | 0 | 0 | 0 | 110.8 | Q164 | Q164-P166 WeakPolarHBondContact O-CD 3.32Š|
| 167 | R | 40.3 | Very low | 40.3 | Very low | 243 Ų | 243 | 193.9 Ų | 193.9 | 92% | 0.917 | 85% | 0.848 | S | S | * | * | | | trans | -11.3 | 136.7 | 153.4 | -156.5 | 170.6 | -176.9 | -163.9 | 0.5 | 116.4 | R165 | R165-R167 PolarHBondContact O-N 3.14Š|
| 168 | K | 43.3 | Very low | 40 | Very low | 201 Ų | 201 | 188 Ų | 188 | 87% | 0.874 | 84% | 0.844 | S | S | * | * | | | trans | -50.7 | 131.8 | 176.8 | -74.2 | -172.2 | 172.4 | -169.5 | 0 | 113.1 | S170 | K168-S170 PolarHBondContact O-N 3Š|
| 169 | E | 39.5 | Very low | 39.4 | Very low | 144 Ų | 144 | 184 Ų | 184 | 67% | 0.673 | 84% | 0.843 | S | S | * | * | | | trans | -31.4 | 114.1 | 161.2 | -178.3 | 64.8 | -153.5 | 0 | 0 | 114.9 | R171 | E169-R171 HydrophobicContact CG-CG 3.91Å; E169-R171 PolarHBondContact O-N 3.46Å |
| 170 | S | 36.2 | Very low | 38.8 | Very low | 107 Ų | 107 | 183.3 Ų | 183.3 | 75% | 0.748 | 85% | 0.848 | S | S | * | * | | | trans | -83.4 | 89.1 | 162.2 | 47.6 | 0 | 0 | 0 | 0 | 109.8 | K168 R172 | K168-S170 PolarHBondContact O-N 3Å; S170-R172 PolarHBondContact O-N 3.24Å |
| 171 | R | 39.3 | Very low | 38.6 | Very low | 221 Ų | 221 | 181 Ų | 181 | 83% | 0.834 | 84% | 0.842 | S | S | * | * | | | trans | -74.1 | 108 | 165.7 | -89.2 | 175 | -171.4 | 155.3 | 0.8 | 110.1 | E169 | E169-R171 HydrophobicContact CG-CG 3.91Å; E169-R171 PolarHBondContact O-N 3.46Å |
| 172 | R | 36.6 | Very low | 38.7 | Very low | 238 Ų | 238 | 180 Ų | 180 | 90% | 0.898 | 84% | 0.839 | S | S | * | * | | | trans | -44.1 | 131.9 | 173.6 | -59.7 | -179.7 | 171.6 | -129.7 | -1.1 | 112.8 | S170 | S170-R172 PolarHBondContact O-N 3.24Š|
| 173 | R | 30.8 | Very low | 38.3 | Very low | 248 Ų | 248 | 179.1 Ų | 179.1 | 94% | 0.936 | 84% | 0.842 | S | S | * | * | | | trans | -126.3 | 105.7 | 148.2 | -161.6 | 165.3 | -166.5 | -167.7 | 2.6 | 108 | | |
| 174 | S | 36 | Very low | 38.6 | Very low | 107 Ų | 107 | 170.9 Ų | 170.9 | 75% | 0.748 | 83% | 0.827 | S | S | * | * | | | trans | -64.1 | 132.6 | -176.8 | -39.9 | 0 | 0 | 0 | 0 | 111.4 | | |
| 175 | R | 34 | Very low | 38.5 | Very low | 252 Ų | 252 | 170.9 Ų | 170.9 | 95% | 0.951 | 83% | 0.829 | S | S | * | * | | | trans | -147.2 | 106.4 | 147.4 | -140.3 | 154.6 | -170.8 | 147.6 | 0.3 | 109.6 | | |
| 176 | S | 36.2 | Very low | 38.9 | Very low | 110 Ų | 110 | 166.9 Ų | 166.9 | 77% | 0.769 | 83% | 0.825 | S | S | * | * | | | trans | -60.4 | 136.5 | 174.4 | 29.1 | 0 | 0 | 0 | 0 | 111.6 | | |
| 177 | R | 35 | Very low | 39.3 | Very low | 252 Ų | 252 | 166.5 Ų | 166.5 | 95% | 0.951 | 82% | 0.822 | S | S | * | * | | | trans | -161.8 | 102.3 | 144.9 | -106.6 | 166.5 | -174.2 | -175.7 | -0.4 | 109.3 | | |
| 178 | S | 38.1 | Very low | 39 | Very low | 120 Ų | 120 | 160 Ų | 160 | 84% | 0.839 | 82% | 0.82 | S | S | * | * | | | trans | -64.8 | 139.3 | 167.1 | 43.2 | 0 | 0 | 0 | 0 | 111.8 | | |
| 179 | A | 32.3 | Very low | 38.6 | Very low | 102 Ų | 102 | 155.3 Ų | 155.3 | 84% | 0.843 | 82% | 0.819 | S | S | * | * | | | | 164.4 | 119 | 129.4 | 0 | 0 | 0 | 0 | 0 | 110.8 | | |
| 180 | S | 35.7 | Very low | 38.5 | Very low | 116 Ų | 116 | 153.1 Ų | 153.1 | 81% | 0.811 | 83% | 0.825 | S | S | * | * | | | trans | -78.1 | 167.8 | 153.7 | -126.5 | 0 | 0 | 0 | 0 | 108.4 | | |
| 181 | P | 44.1 | Very low | 38.7 | Very low | 118 Ų | 118 | 153.6 Ų | 153.6 | 77% | 0.766 | 83% | 0.829 | S | S | * | * | | | cis | -146.4 | 175.8 | 45.7 | 36.2 | -12.6 | 0 | 0 | 0 | 117 | | |
| 182 | R | 44.5 | Very low | 38.9 | Very low | 228 Ų | 228 | 152 Ų | 152 | 86% | 0.86 | 83% | 0.83 | S | S | * | * | | | trans | -8.3 | 143.2 | 159.9 | -71.8 | 168.8 | 161.3 | -125.7 | -1.6 | 118.5 | | |
| 183 | E | 39.1 | Very low | 38.7 | Very low | 183 Ų | 183 | 150.3 Ų | 150.3 | 86% | 0.855 | 83% | 0.826 | S | S | * | * | | | | -163.1 | 146 | 123.2 | -92.5 | -46.7 | 130.2 | 0 | 0 | 109.4 | | |
| 184 | A | 44.1 | Very low | 39.2 | Very low | 76 Ų | 76 | 145.4 Ų | 145.4 | 63% | 0.628 | 82% | 0.823 | S | S | * | * | | | trans | -91.8 | 178.9 | 176.1 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 185 | M | 39.7 | Very low | 39.5 | Very low | 173 Ų | 173 | 149.2 Ų | 149.2 | 85% | 0.852 | 83% | 0.829 | S | S | * | * | | | trans | 89.3 | 133.4 | 172.6 | -43.2 | -151.9 | 166.8 | 0 | 0 | 114.9 | | |
| 186 | N | 47.1 | Very low | 39.9 | Very low | 144 Ų | 144 | 145.2 Ų | 145.2 | 77% | 0.77 | 82% | 0.821 | S | S | * | * | | | cis | -163.1 | 164.2 | -6.4 | -112.3 | -33 | 0 | 0 | 0 | 106.8 | | |
| 187 | P | 53.6 | Low | 41.2 | Very low | 113 Ų | 113 | 144.7 Ų | 144.7 | 73% | 0.734 | 82% | 0.815 | S | S | * | * | | | trans | -86.6 | 162.1 | -177 | 35.5 | -32.3 | 0 | 0 | 0 | 113.1 | | |
| 188 | A | 34.4 | Very low | 42.8 | Very low | 106 Ų | 106 | 138.4 Ų | 138.4 | 88% | 0.876 | 81% | 0.807 | S | S | * | * | | | trans | 81.1 | 102.4 | 168 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 189 | A | 34.6 | Very low | 44 | Very low | 104 Ų | 104 | 138 Ų | 138 | 86% | 0.86 | 80% | 0.801 | S | S | * | * | | | trans | -175.8 | 151.1 | 137.9 | 0 | 0 | 0 | 0 | 0 | 109.7 | | |
| 190 | A | 38.1 | Very low | 45.3 | Very low | 97 Ų | 97 | 138.3 Ų | 138.3 | 80% | 0.802 | 80% | 0.795 | S | S | * | * | | | trans | 87.4 | 65.7 | 171.9 | 0 | 0 | 0 | 0 | 0 | 117.4 | | |
| 191 | S | 40.4 | Very low | 46.5 | Very low | 118 Ų | 118 | 139.1 Ų | 139.1 | 83% | 0.825 | 80% | 0.797 | S | S | * | * | | | trans | -44.6 | 131.8 | 132.8 | 52.1 | 0 | 0 | 0 | 0 | 112.6 | | |
| 192 | H | 42.5 | Very low | 46.5 | Very low | 186 Ų | 186 | 143.4 Ų | 143.4 | 86% | 0.861 | 80% | 0.798 | S | S | * | * | | | trans | -171.6 | 143.9 | 132.1 | -151.6 | 37.3 | 0 | 0 | 0 | 112.1 | | |
| 193 | Y | 32.6 | Very low | 46.3 | Very low | 204 Ų | 204 | 140.6 Ų | 140.6 | 80% | 0.8 | 79% | 0.794 | S | S | * | * | | | trans | -55.8 | 144.2 | 175.8 | -97.9 | -117.7 | 0 | 0 | 0 | 113.6 | | |
| 194 | T | 40.2 | Very low | 46.5 | Very low | 144 Ų | 144 | 136.4 Ų | 136.4 | 88% | 0.883 | 79% | 0.791 | S | S | * | * | | | | -174.5 | 138.7 | 122.5 | 28.1 | 0 | 0 | 0 | 0 | 111.4 | | |
| 195 | E | 42.6 | Very low | 46.9 | Very low | 188 Ų | 188 | 138.9 Ų | 138.9 | 88% | 0.879 | 80% | 0.801 | S | S | * | * | | | trans | -68 | 132.3 | 175.3 | -175.5 | -170.3 | -154.8 | 0 | 0 | 112.1 | | |
| 196 | E | 42.8 | Very low | 46.8 | Very low | 168 Ų | 168 | 135.7 Ų | 135.7 | 79% | 0.785 | 80% | 0.796 | S | S | * | * | | | trans | -173.3 | 122.7 | 154 | -117.3 | -93.6 | 133.9 | 0 | 0 | 110.1 | | |
| 197 | P | 63.3 | Low | 46.5 | Very low | 98 Ų | 98 | 135.7 Ų | 135.7 | 64% | 0.636 | 79% | 0.791 | S | S | * | * | P | Polyproline II helix | trans | -79.1 | 140 | 174.4 | 30.5 | -31.5 | 0 | 0 | 0 | 111.6 | | |
| 198 | P | 68.4 | Low | 45.8 | Very low | 121 Ų | 121 | 135.2 Ų | 135.2 | 79% | 0.786 | 79% | 0.79 | S | S | * | * | P | Polyproline II helix | trans | -65.9 | 141.9 | -179.7 | 26.7 | -33.8 | 0 | 0 | 0 | 112.1 | | |
| 199 | P | 63.8 | Low | 46.4 | Very low | 110 Ų | 110 | 137 Ų | 137 | 71% | 0.714 | 78% | 0.778 | S | S | * | * | P | Polyproline II helix | trans | -68.9 | 148.2 | -174.6 | 27.1 | -34.7 | 0 | 0 | 0 | 112.8 | | |
| 200 | P | 59.8 | Low | 46.6 | Very low | 110 Ų | 110 | 137.3 Ų | 137.3 | 71% | 0.714 | 77% | 0.774 | S | S | * | * | P | Polyproline II helix | trans | -72.2 | 134.1 | -178.8 | 28.8 | -33.5 | 0 | 0 | 0 | 111.2 | R202 | P200-R202 PolarHBondContact O-N 2.71Š|
| 201 | P | 61.1 | Low | 46.9 | Very low | 132 Ų | 132 | 142.5 Ų | 142.5 | 86% | 0.857 | 77% | 0.773 | S | S | * | * | P | Polyproline II helix | trans | -68.8 | 122.6 | 167.1 | 26.3 | -29.7 | 0 | 0 | 0 | 109.6 | | |
| 202 | R | 44.3 | Very low | 46.9 | Very low | 209 Ų | 209 | 141.9 Ų | 141.9 | 79% | 0.789 | 77% | 0.768 | S | S | * | * | P | Polyproline II helix | trans | -77.2 | 151.5 | 179.7 | -57.2 | 172.9 | 177.1 | -112.2 | -2.1 | 111.2 | P200 | P200-R202 PolarHBondContact O-N 2.71Š|
| 203 | H | 40.6 | Very low | 46.9 | Very low | 168 Ų | 168 | 140.5 Ų | 140.5 | 78% | 0.778 | 76% | 0.764 | S | S | * | * | | | trans | 82 | 107.8 | 157.8 | -57.1 | -60.8 | 0 | 0 | 0 | 119.8 | | |
| 204 | A | 42.1 | Very low | 47.3 | Very low | 95 Ų | 95 | 136 Ų | 136 | 79% | 0.785 | 76% | 0.763 | S | S | * | * | | | trans | -67.6 | 142 | 154.6 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 205 | P | 52.1 | Low | 47.4 | Very low | 128 Ų | 128 | 139.9 Ų | 139.9 | 83% | 0.831 | 76% | 0.761 | S | S | * | * | | | trans | -89.1 | 110.2 | 154.9 | -10.9 | 28.4 | 0 | 0 | 0 | 110.1 | H207 | P205-H207 PolarHBondContact O-N 3.26Š|
| 206 | S | 39.5 | Very low | 47.3 | Very low | 107 Ų | 107 | 136 Ų | 136 | 75% | 0.748 | 76% | 0.755 | S | S | * | * | | | trans | -54.9 | 118.1 | 163 | 50.7 | 0 | 0 | 0 | 0 | 110.9 | | |
| 207 | H | 40 | Very low | 47.4 | Very low | 143 Ų | 143 | 138.8 Ų | 138.8 | 66% | 0.662 | 76% | 0.758 | S | S | * | * | | | trans | -122.7 | 87.3 | 160.7 | -156.2 | 51.7 | 0 | 0 | 0 | 112 | P205 K209 | P205-H207 PolarHBondContact O-N 3.26Å; H207-K209 PolarHBondContact CE1-NZ 3.05Å; H207-K209 WeakPolarHBondContact NE2-CD 3.31Å; H207-K209 PolarHBondContact NE2-NZ 3.39Å; H207-K209 PolarHBondContact O-N 3.37Å |
| 208 | S | 39.1 | Very low | 46.3 | Very low | 103 Ų | 103 | 139.6 Ų | 139.6 | 72% | 0.72 | 77% | 0.766 | S | S | * | * | | | trans | -62.7 | 109.2 | 158.7 | -21.5 | 0 | 0 | 0 | 0 | 108.5 | | |
| 209 | K | 45.7 | Very low | 45.1 | Very low | 145 Ų | 145 | 143.6 Ų | 143.6 | 63% | 0.63 | 77% | 0.766 | S | S | * | * | | | trans | -131.2 | 85.6 | 155.7 | -129.3 | 115.7 | -175.1 | -169.4 | 0 | 109.4 | H207 R211 | H207-K209 PolarHBondContact CE1-NZ 3.05Å; H207-K209 WeakPolarHBondContact NE2-CD 3.31Å; H207-K209 PolarHBondContact NE2-NZ 3.39Å; H207-K209 PolarHBondContact O-N 3.37Å; K209-R211 PolarHBondContact O-N 3.29Å |
| 210 | S | 39.8 | Very low | 44 | Very low | 110 Ų | 110 | 143.7 Ų | 143.7 | 77% | 0.769 | 77% | 0.769 | S | S | * | * | | | trans | -46.1 | 112.1 | 152.6 | 36.2 | 0 | 0 | 0 | 0 | 110.2 | | |
| 211 | R | 45 | Very low | 43.4 | Very low | 206 Ų | 206 | 147.6 Ų | 147.6 | 78% | 0.777 | 77% | 0.769 | S | S | * | * | | | trans | -130.4 | 82.5 | 156.6 | -81.1 | -173.2 | 174.1 | 158.7 | -2.9 | 108.9 | K209 M213 | K209-R211 PolarHBondContact O-N 3.29Å; R211-M213 HydrophobicContact CB-SD 4.27Å; R211-M213 PolarHBondContact O-N 3.26Å |
| 212 | S | 40.6 | Very low | 42.6 | Very low | 104 Ų | 104 | 146.3 Ų | 146.3 | 73% | 0.727 | 76% | 0.764 | S | S | * | * | | | trans | -56.4 | 104.2 | 157.6 | 44.7 | 0 | 0 | 0 | 0 | 110 | | |
| 213 | M | 42.1 | Very low | 42.7 | Very low | 158 Ų | 158 | 148.2 Ų | 148.2 | 78% | 0.778 | 77% | 0.771 | S | S | * | * | | | trans | -112.1 | 82.8 | 158.5 | -93.2 | 78.7 | 179.3 | 0 | 0 | 108.6 | R211 R215 | R211-M213 HydrophobicContact CB-SD 4.27Å; R211-M213 PolarHBondContact O-N 3.26Å; M213-R215 PolarHBondContact O-N 3.21Å; M213-R215 VanDerWaalsContact O-N 3.13Å |
| 214 | S | 39.5 | Very low | 43.2 | Very low | 110 Ų | 110 | 144.3 Ų | 144.3 | 77% | 0.769 | 77% | 0.767 | S | S | * | * | | | trans | -60.2 | 106.6 | 162.4 | -47.2 | 0 | 0 | 0 | 0 | 108.4 | | |
| 215 | R | 43.8 | Very low | 43.2 | Very low | 224 Ų | 224 | 143.2 Ų | 143.2 | 85% | 0.845 | 77% | 0.766 | S | S | * | * | | | trans | -126.3 | 75.2 | 167.3 | -133.3 | 173 | -176.8 | 174.3 | 1.7 | 109.5 | M213 R217 | M213-R215 PolarHBondContact O-N 3.21Å; M213-R215 VanDerWaalsContact O-N 3.13Å; R215-R217 PolarHBondContact O-N 3.5Å |
| 216 | S | 40.1 | Very low | 42.9 | Very low | 107 Ų | 107 | 149 Ų | 149 | 75% | 0.748 | 77% | 0.771 | S | S | * | * | | | trans | -48.5 | 114.4 | 165.4 | -46 | 0 | 0 | 0 | 0 | 109.8 | | |
| 217 | R | 43.9 | Very low | 43.5 | Very low | 227 Ų | 227 | 153.8 Ų | 153.8 | 86% | 0.857 | 78% | 0.778 | S | S | * | * | | | trans | -136.4 | 73.9 | 164 | -117.9 | 175.5 | 178.3 | 157.4 | -0.7 | 109.1 | R215 R219 | R215-R217 PolarHBondContact O-N 3.5Å; R217-R219 PolarHBondContact O-N 3.19Å |
| 218 | S | 41.3 | Very low | 44.1 | Very low | 114 Ų | 114 | 152.9 Ų | 152.9 | 80% | 0.797 | 79% | 0.788 | S | S | * | * | | | trans | -54.2 | 114.5 | 163.3 | -48.8 | 0 | 0 | 0 | 0 | 109.2 | | |
| 219 | R | 43.7 | Very low | 44.7 | Very low | 206 Ų | 206 | 151.7 Ų | 151.7 | 78% | 0.777 | 79% | 0.792 | S | S | * | * | | | trans | -149.2 | 72.7 | 159.2 | -137.2 | 169.2 | -175.3 | 152.1 | 1.9 | 110.1 | R217 R221 | R217-R219 PolarHBondContact O-N 3.19Å; R219-R221 PolarHBondContact O-N 2.9Å |
| 220 | S | 40.9 | Very low | 44.9 | Very low | 112 Ų | 112 | 148.5 Ų | 148.5 | 78% | 0.783 | 80% | 0.8 | S | S | * | * | | | trans | -51.4 | 115.1 | 160.2 | -47 | 0 | 0 | 0 | 0 | 108.9 | | |
| 221 | R | 46.3 | Very low | 45 | Very low | 191 Ų | 191 | 158.7 Ų | 158.7 | 72% | 0.721 | 82% | 0.822 | S | S | * | * | | | trans | -123.7 | 80.2 | 163.4 | -89.6 | -178.1 | 160.7 | 148.4 | -6.3 | 107.7 | R219 W223 | R219-R221 PolarHBondContact O-N 2.9Å; R221-W223 PolarHBondContact O-N 3.15Å |
| 222 | S | 44.2 | Very low | 45 | Very low | 106 Ų | 106 | 156.4 Ų | 156.4 | 74% | 0.741 | 82% | 0.824 | S | S | * | * | | | trans | -57.9 | 109.8 | 159.1 | 34.2 | 0 | 0 | 0 | 0 | 108.6 | A224 | S222-A224 PolarHBondContact O-N 3.44Š|
| 223 | W | 46.3 | Very low | 45.3 | Very low | 249 Ų | 249 | 159.1 Ų | 159.1 | 94% | 0.943 | 83% | 0.829 | S | S | * | * | | | trans | -79.7 | 80.1 | 157.2 | -77.8 | 72.7 | 0 | 0 | 0 | 106.4 | R221 | R221-W223 PolarHBondContact O-N 3.15Š|
| 224 | A | 51.6 | Low | 45.5 | Very low | 85 Ų | 85 | 159.2 Ų | 159.2 | 70% | 0.702 | 83% | 0.832 | S | S | * | * | | | trans | -58.4 | 138.9 | 168.4 | 0 | 0 | 0 | 0 | 0 | 109.1 | S222 | S222-A224 PolarHBondContact O-N 3.44Š|
| 225 | G | 42.4 | Very low | 45.8 | Very low | 73 Ų | 73 | 162.1 Ų | 162.1 | 75% | 0.753 | 84% | 0.835 | S | S | * | * | | | trans | -58.6 | 140.3 | -172.7 | 0 | 0 | 0 | 0 | 0 | 113.8 | K227 | G225-K227 VanDerWaalsContact C-N 3.34Å; G225-K227 PolarHBondContact O-N 3.27Å |
| 226 | R | 45.9 | Very low | 45.9 | Very low | 250 Ų | 250 | 158.2 Ų | 158.2 | 94% | 0.943 | 84% | 0.835 | S | S | * | * | | | trans | -80.4 | 88.7 | 155 | -70.8 | -176.4 | 176.8 | -89.6 | 0 | 107.5 | S228 | R226-S228 PolarHBondContact O-N 2.87Š|
| 227 | K | 51.2 | Low | 46.3 | Very low | 207 Ų | 207 | 161.6 Ų | 161.6 | 90% | 0.9 | 84% | 0.841 | S | S | * | * | | | trans | -76 | 106.1 | 151.9 | -78 | -177.6 | 173.4 | -174.9 | 0 | 105.9 | G225 G229 | G225-K227 VanDerWaalsContact C-N 3.34Å; G225-K227 PolarHBondContact O-N 3.27Å; K227-G229 PolarHBondContact O-N 3.28Å |
| 228 | S | 52.4 | Low | 46.5 | Very low | 124 Ų | 124 | 156.9 Ų | 156.9 | 87% | 0.867 | 84% | 0.839 | S | S | * | * | | | trans | -72 | 100.5 | 162.6 | 49.8 | 0 | 0 | 0 | 0 | 107.6 | R226 | R226-S228 PolarHBondContact O-N 2.87Š|
| 229 | G | 51.1 | Low | 46.9 | Very low | 77 Ų | 77 | 160.2 Ų | 160.2 | 79% | 0.794 | 84% | 0.843 | S | S | * | * | | | trans | -105 | 133.7 | 160.5 | 0 | 0 | 0 | 0 | 0 | 108.2 | K227 | K227-G229 PolarHBondContact O-N 3.28Š|
| 230 | G | 51.1 | Low | 47.2 | Very low | 78 Ų | 78 | 156.4 Ų | 156.4 | 80% | 0.804 | 85% | 0.848 | S | S | * | * | | | trans | 166.2 | 85.5 | 172.7 | 0 | 0 | 0 | 0 | 0 | 113.2 | | |
| 231 | R | 42.6 | Very low | 47.7 | Very low | 325 Ų | 325 | 160.5 Ų | 160.5 | 100% | 1.226 | 85% | 0.854 | S | S | * | * | | | trans | 46.6 | 0 | 153.8 | -84.5 | 176 | 171 | -107.5 | 0.8 | 119.9 | | |