| 1 | M | 46.4 | Very low | 61 | Low | 248 Ų | 248 | 166.6 Ų | 166.6 | 100% | 1.222 | 84% | 0.841 | S | S | * | * | | | | 0 | 109.4 | 0 | -65.8 | 176.2 | 179.7 | 0 | 0 | 106.6 | | |
| 2 | M | 60.5 | Low | 60.8 | Low | 198 Ų | 198 | 168.7 Ų | 168.7 | 98% | 0.975 | 84% | 0.84 | S | S | * | * | | | trans | -97.8 | 115.1 | -173.3 | -65.2 | 178.7 | -175.3 | 0 | 0 | 109 | | |
| 3 | R | 61.9 | Low | 60.4 | Low | 237 Ų | 237 | 167.6 Ų | 167.6 | 89% | 0.894 | 83% | 0.834 | S | S | * | * | | | trans | -98 | 106.4 | 173.5 | -174 | 169.3 | 177.8 | 150.3 | -2.5 | 106.8 | E5 | R3-E5 PolarHBondContact O-N 3.2Š|
| 4 | A | 63.3 | Low | 60.1 | Low | 93 Ų | 93 | 165.4 Ų | 165.4 | 77% | 0.769 | 83% | 0.826 | S | S | * | * | | | trans | -70.5 | 108 | 172.4 | 0 | 0 | 0 | 0 | 0 | 107.7 | Q6 | A4-Q6 PolarHBondContact O-N 3.2Š|
| 5 | E | 64.7 | Low | 59.8 | Low | 176 Ų | 176 | 162 Ų | 162 | 82% | 0.822 | 82% | 0.824 | S | S | * | * | | | trans | -62.1 | 113.8 | 168.4 | -74.5 | 169.3 | 166.6 | 0 | 0 | 107.3 | R3 D7 | R3-E5 PolarHBondContact O-N 3.2Å; E5-D7 PolarHBondContact O-N 3.17Å; E5-D7 VanDerWaalsContact O-N 3.08Å |
| 6 | Q | 63 | Low | 59.5 | Low | 189 Ų | 189 | 160.2 Ų | 160.2 | 88% | 0.883 | 82% | 0.823 | S | S | * | * | | | trans | -70.4 | 100 | 171 | -78.5 | 171.5 | -39.6 | 0 | 0 | 106.9 | A4 N8 | A4-Q6 PolarHBondContact O-N 3.2Å; Q6-N8 PolarHBondContact O-N 2.74Å |
| 7 | D | 62.5 | Low | 59.2 | Low | 153 Ų | 153 | 154.4 Ų | 154.4 | 82% | 0.818 | 81% | 0.813 | S | S | * | * | | | trans | -56.9 | 103.6 | 167.6 | -90.2 | -24 | 0 | 0 | 0 | 108.5 | E5 L9 | E5-D7 PolarHBondContact O-N 3.17Å; E5-D7 VanDerWaalsContact O-N 3.08Å; D7-L9 PolarHBondContact O-N 2.69Å |
| 8 | N | 60 | Low | 58.9 | Low | 116 Ų | 116 | 153.3 Ų | 153.3 | 62% | 0.62 | 81% | 0.808 | S | S | * | * | | | trans | -76.2 | 91.5 | -179.9 | -159.4 | 8.5 | 0 | 0 | 0 | 108.3 | Q6 D10 | Q6-N8 PolarHBondContact O-N 2.74Å; N8-D10 PolarHBondContact O-N 3.27Å; N8-D10 VanDerWaalsContact O-N 3.14Å |
| 9 | L | 65.9 | Low | 58.7 | Low | 138 Ų | 138 | 153.1 Ų | 153.1 | 72% | 0.723 | 81% | 0.807 | S | S | * | * | G | 310 helix | trans | -65.8 | -12.8 | -173.5 | -164.3 | 68.9 | 0 | 0 | 0 | 113.2 | D7 D11 | D7-L9 PolarHBondContact O-N 2.69Å; L9-D11 VanDerWaalsContact C-N 3.31Å; L9-D11 PolarHBondContact O-N 3.08Å |
| 10 | D | 61.4 | Low | 58.5 | Low | 132 Ų | 132 | 154.4 Ų | 154.4 | 71% | 0.706 | 81% | 0.806 | S | S | * | * | G | 310 helix | trans | -72.1 | -21.1 | -174.7 | -65.4 | -28.8 | 0 | 0 | 0 | 113.6 | N8 K12 | N8-D10 PolarHBondContact O-N 3.27Å; N8-D10 VanDerWaalsContact O-N 3.14Å; D10-K12 VanDerWaalsContact C-N 3.3Å; D10-K12 PolarHBondContact O-N 3.03Å |
| 11 | D | 61.1 | Low | 58.2 | Low | 153 Ų | 153 | 156.6 Ų | 156.6 | 82% | 0.818 | 80% | 0.803 | S | S | * | * | G | 310 helix | trans | -78.4 | -7.2 | -175 | -102.4 | 1.5 | 0 | 0 | 0 | 114.5 | L9 | L9-D11 VanDerWaalsContact C-N 3.31Å; L9-D11 PolarHBondContact O-N 3.08Å |
| 12 | K | 58.7 | Low | 58.8 | Low | 191 Ų | 191 | 150.5 Ų | 150.5 | 83% | 0.83 | 78% | 0.78 | S | S | * | * | G | 310 helix | trans | -102.7 | -8 | -178 | -79.7 | -167.8 | 178.7 | -171.8 | 0 | 115.3 | D10 | D10-K12 VanDerWaalsContact C-N 3.3Å; D10-K12 PolarHBondContact O-N 3.03Å |
| 13 | M | 56.1 | Low | 58.6 | Low | 155 Ų | 155 | 146.9 Ų | 146.9 | 76% | 0.764 | 76% | 0.764 | S | S | * | * | S | Bend | trans | -96.1 | 111.3 | -176.9 | -66 | -164.4 | 66.9 | 0 | 0 | 110.4 | | |
| 14 | L | 55.6 | Low | 58.2 | Low | 137 Ų | 137 | 141.5 Ų | 141.5 | 72% | 0.717 | 75% | 0.752 | S | S | * | * | | | trans | 90.1 | 75 | 168 | -46.4 | 169.5 | 0 | 0 | 0 | 114.8 | T16 | L14-T16 VanDerWaalsContact C-N 3.26Å; L14-T16 PolarHBondContact O-N 2.97Å; L14-T16 PolarHBondContact O-OG1 2.75Å; L14-T16 VanDerWaalsContact O-OG1 3.13Å |
| 15 | S | 55.6 | Low | 57.9 | Low | 114 Ų | 114 | 142.7 Ų | 142.7 | 80% | 0.797 | 75% | 0.75 | S | S | * | * | | | trans | -63.2 | 95.4 | 150.2 | 55.4 | 0 | 0 | 0 | 0 | 108.1 | G17 | S15-G17 PolarHBondContact O-N 3.16Š|
| 16 | T | 55.5 | Low | 57.5 | Low | 133 Ų | 133 | 139.8 Ų | 139.8 | 82% | 0.816 | 74% | 0.739 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.5 | 24.2 | -175.5 | -36.7 | 0 | 0 | 0 | 0 | 114.1 | L14 | L14-T16 VanDerWaalsContact C-N 3.26Å; L14-T16 PolarHBondContact O-N 2.97Å; L14-T16 PolarHBondContact O-OG1 2.75Å; L14-T16 VanDerWaalsContact O-OG1 3.13Å |
| 17 | G | 54.5 | Low | 57.1 | Low | 62 Ų | 62 | 139 Ų | 139 | 64% | 0.639 | 73% | 0.733 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -92.3 | -30.2 | -174 | 0 | 0 | 0 | 0 | 0 | 115.4 | S15 | S15-G17 PolarHBondContact O-N 3.16Š|
| 18 | N | 54 | Low | 56.5 | Low | 135 Ų | 135 | 139.9 Ų | 139.9 | 72% | 0.722 | 73% | 0.732 | S | S | * | * | S | Bend | trans | -110.9 | 3.3 | -164.8 | -96.2 | 4.5 | 0 | 0 | 0 | 116.6 | K20 | N18-K20 VanDerWaalsContact C-N 3.25Å; N18-K20 PolarHBondContact O-N 2.94Å |
| 19 | N | 54.2 | Low | 56 | Low | 148 Ų | 148 | 141.6 Ų | 141.6 | 79% | 0.791 | 74% | 0.741 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.6 | 5.2 | -177.4 | -75.7 | -4 | 0 | 0 | 0 | 114.8 | | |
| 20 | K | 54.1 | Low | 55.2 | Low | 180 Ų | 180 | 144 Ų | 144 | 78% | 0.783 | 75% | 0.749 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -97.2 | 14.5 | -174.1 | -138.5 | -173.2 | -178 | -173 | 0 | 115.9 | N18 | N18-K20 VanDerWaalsContact C-N 3.25Å; N18-K20 PolarHBondContact O-N 2.94Å |
| 21 | R | 52.8 | Low | 54.6 | Low | 201 Ų | 201 | 142.8 Ų | 142.8 | 76% | 0.758 | 75% | 0.746 | S | S | * | * | S | Bend | trans | -133 | 12.4 | -173.5 | -57 | -164.3 | -147.8 | -166.3 | 6.3 | 117.5 | | |
| 22 | V | 60.4 | Low | 54.2 | Low | 120 Ų | 120 | 144.4 Ų | 144.4 | 73% | 0.727 | 75% | 0.754 | S | S | * | * | S | Bend | trans | -86 | -22.8 | 175 | 174.5 | 0 | 0 | 0 | 0 | 112 | | |
| 23 | L | 55.5 | Low | 54 | Low | 122 Ų | 122 | 139.3 Ų | 139.3 | 64% | 0.639 | 74% | 0.742 | S | S | * | * | S | Bend | trans | -100.4 | -25.4 | -175 | -62.5 | 177.7 | 0 | 0 | 0 | 114.9 | V25 I26 | L23-V25 PolarHBondContact O-N 3.38Å; L23-I26 HydrophobicContact CD2-CD1 4.25Å; L23-I26 PolarHBondContact O-N 3.14Å |
| 24 | D | 54.2 | Low | 53.8 | Low | 123 Ų | 123 | 139 Ų | 139 | 66% | 0.658 | 74% | 0.744 | S | S | * | * | G | 310 helix | trans | -70.1 | -21.8 | 179.4 | -80.9 | -4.7 | 0 | 0 | 0 | 112.7 | I26 | D24-I26 PolarHBondContact O-N 3.43Š|
| 25 | V | 55.5 | Low | 53.6 | Low | 119 Ų | 119 | 141.1 Ų | 141.1 | 72% | 0.721 | 75% | 0.75 | S | S | * | * | G | 310 helix | trans | -73.3 | -10.6 | 178.3 | 164.6 | 0 | 0 | 0 | 0 | 113 | L23 | L23-V25 PolarHBondContact O-N 3.38Š|
| 26 | I | 57.7 | Low | 53.6 | Low | 114 Ų | 114 | 138.7 Ų | 138.7 | 59% | 0.585 | 73% | 0.733 | S | S | * | * | G | 310 helix | trans | -85.7 | -17.7 | -177.9 | -58.5 | 175.3 | 0 | 0 | 0 | 112 | L23 D24 | L23-I26 HydrophobicContact CD2-CD1 4.25Å; L23-I26 PolarHBondContact O-N 3.14Å; D24-I26 PolarHBondContact O-N 3.43Å |
| 27 | F | 54.8 | Low | 53.8 | Low | 174 Ų | 174 | 137.7 Ų | 137.7 | 76% | 0.763 | 73% | 0.731 | S | S | * | * | S | Bend | trans | -103.6 | 0.8 | -169.1 | -71.3 | -72 | 0 | 0 | 0 | 116.1 | | |
| 28 | E | 49.9 | Very low | 54.1 | Low | 170 Ų | 170 | 142.2 Ų | 142.2 | 79% | 0.794 | 73% | 0.729 | S | S | * | * | S | Bend | trans | -115.3 | 113.8 | 174.4 | -60.1 | -164.1 | 179.5 | 0 | 0 | 108.8 | | |
| 29 | D | 47.7 | Very low | 54.8 | Low | 152 Ų | 152 | 140.7 Ų | 140.7 | 81% | 0.813 | 73% | 0.727 | S | S | * | * | | | trans | 97.8 | 28.6 | 173.3 | -58 | -21.5 | 0 | 0 | 0 | 119.9 | T31 | D29-T31 PolarHBondContact O-N 2.92Š|
| 30 | E | 49.1 | Very low | 55.5 | Low | 188 Ų | 188 | 141 Ų | 141 | 88% | 0.879 | 72% | 0.723 | S | S | * | * | | | trans | -91.5 | 84.2 | 148.2 | -81.3 | -164.1 | 165.6 | 0 | 0 | 110.1 | L32 | E30-L32 PolarHBondContact O-N 3.37Š|
| 31 | T | 50.2 | Low | 55.8 | Low | 107 Ų | 107 | 136.7 Ų | 136.7 | 66% | 0.656 | 71% | 0.706 | S | S | * | * | | | trans | -43.5 | 126.6 | 160.6 | 49.6 | 0 | 0 | 0 | 0 | 110.2 | D29 S33 | D29-T31 PolarHBondContact O-N 2.92Å; T31-S33 PolarHBondContact O-N 3.31Å; T31-S33 PolarHBondContact O-OG 3.36Å |
| 32 | L | 53.1 | Low | 56.5 | Low | 187 Ų | 187 | 136.6 Ų | 136.6 | 98% | 0.979 | 71% | 0.706 | S | S | * | * | | | trans | -61.5 | 50.8 | 170.5 | -71.4 | 156.5 | 0 | 0 | 0 | 112.6 | E30 | E30-L32 PolarHBondContact O-N 3.37Š|
| 33 | S | 52.8 | Low | 57.1 | Low | 84 Ų | 84 | 136.9 Ų | 136.9 | 59% | 0.587 | 70% | 0.699 | S | S | * | * | | | trans | -87 | 114.3 | 173.8 | 51.1 | 0 | 0 | 0 | 0 | 108.8 | T31 | T31-S33 PolarHBondContact O-N 3.31Å; T31-S33 PolarHBondContact O-OG 3.36Å |
| 34 | D | 51.9 | Low | 58 | Low | 148 Ų | 148 | 133.2 Ų | 133.2 | 79% | 0.791 | 69% | 0.687 | S | S | * | * | | | trans | 71.6 | 74.3 | 165.4 | -57.6 | -23.6 | 0 | 0 | 0 | 115 | S36 | D34-S36 VanDerWaalsContact C-N 3.34Å; D34-S36 PolarHBondContact O-N 3.01Å |
| 35 | E | 53 | Low | 58.8 | Low | 182 Ų | 182 | 130.4 Ų | 130.4 | 85% | 0.85 | 68% | 0.68 | S | S | * | * | | | trans | -33.8 | 104 | 140.4 | -175.5 | 167 | -167.2 | 0 | 0 | 108.9 | S37 | E35-S37 PolarHBondContact O-N 3.41Å; E35-S37 PolarHBondContact O-OG 3.25Å |
| 36 | S | 55.5 | Low | 59.7 | Low | 63 Ų | 63 | 130.5 Ų | 130.5 | 44% | 0.441 | 67% | 0.673 | S | S | . | * | | | trans | -47.3 | 99.8 | -177.9 | 167.6 | 0 | 0 | 0 | 0 | 109.2 | D34 R38 E41 | D34-S36 VanDerWaalsContact C-N 3.34Å; D34-S36 PolarHBondContact O-N 3.01Å; S36-R38 PolarHBondContact O-N 2.93Å; S36-R38 VanDerWaalsContact O-N 3.15Å; S36-E41 WeakPolarHBondContact CB-OE2 3.38Å; S36-E41 WeakPolarHBondContact OG-CB 3.4Å; S36-E41 PolarHBondContact OG-OE2 3.35Å |
| 37 | S | 59.8 | Low | 60.5 | Low | 112 Ų | 112 | 130 Ų | 130 | 78% | 0.783 | 67% | 0.671 | S | S | * | * | | | trans | -80.8 | 13.6 | -177.6 | -60.3 | 0 | 0 | 0 | 0 | 111.3 | E35 P39 | E35-S37 PolarHBondContact O-N 3.41Å; E35-S37 PolarHBondContact O-OG 3.25Å; S37-P39 WeakPolarHBondContact O-CD 3.38Å |
| 38 | R | 60.7 | Low | 61.1 | Low | 158 Ų | 158 | 125.7 Ų | 125.7 | 60% | 0.596 | 65% | 0.654 | S | S | * | * | | | trans | -107.1 | 105.4 | -176.2 | -68.1 | -176.7 | 178.2 | 170.4 | -0.7 | 108.7 | S36 E40 E41 R42 | S36-R38 PolarHBondContact O-N 2.93Å; S36-R38 VanDerWaalsContact O-N 3.15Å; R38-E40 PolarHBondContact O-N 3.09Å; R38-E40 VanDerWaalsContact O-N 3.09Å; R38-E41 HydrophobicContact CB-CB 4.31Å; R38-E41 HydrophobicContact CB-CG 3.92Å; R38-E41 VanDerWaalsContact CD-OE1 3.28Å; R38-E41 WeakPolarHBondContact CD-OE1 3.32Å; R38-E41 IonicContact NH1-OE1 3.47Å; R38-E41 PolarHBondContact NH1-OE1 2.7Å; R38-E41 PolarHBondContact O-N 3.47Å; R38-R42 PolarHBondContact O-N 3.4Å |
| 39 | P | 68.2 | Low | 62.1 | Low | 103 Ų | 103 | 119.1 Ų | 119.1 | 67% | 0.669 | 63% | 0.633 | S | S | * | * | H | α-helix | trans | -55.9 | -29 | 177.1 | 21.7 | -32.3 | 0 | 0 | 0 | 112.4 | S37 E41 R42 E43 | S37-P39 WeakPolarHBondContact O-CD 3.38Å; P39-E41 VanDerWaalsContact C-N 3.33Å; P39-E41 PolarHBondContact O-N 2.62Å; P39-R42 PolarHBondContact O-N 3.38Å; P39-E43 PolarHBondContact O-N 2.92Å |
| 40 | E | 68.1 | Low | 63.3 | Low | 153 Ų | 153 | 116.7 Ų | 116.7 | 72% | 0.715 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -59.4 | -38 | 174.6 | -60.3 | 177.8 | -171.7 | 0 | 0 | 113 | R38 E43 A44 | R38-E40 PolarHBondContact O-N 3.09Å; R38-E40 VanDerWaalsContact O-N 3.09Å; E40-E43 PolarHBondContact O-N 3.29Å; E40-A44 PolarHBondContact O-N 2.96Å |
| 41 | E | 60.6 | Low | 64.1 | Low | 90 Ų | 90 | 108.8 Ų | 108.8 | 42% | 0.421 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -73.1 | -36.4 | 179.5 | -69 | 177.1 | -172.8 | 0 | 0 | 111.3 | S36 R38 P39 A44 A45 | S36-E41 WeakPolarHBondContact CB-OE2 3.38Å; S36-E41 WeakPolarHBondContact OG-CB 3.4Å; S36-E41 PolarHBondContact OG-OE2 3.35Å; R38-E41 HydrophobicContact CB-CB 4.31Å; R38-E41 HydrophobicContact CB-CG 3.92Å; R38-E41 VanDerWaalsContact CD-OE1 3.28Å; R38-E41 WeakPolarHBondContact CD-OE1 3.32Å; R38-E41 IonicContact NH1-OE1 3.47Å; R38-E41 PolarHBondContact NH1-OE1 2.7Å; R38-E41 PolarHBondContact O-N 3.47Å; P39-E41 VanDerWaalsContact C-N 3.33Å; P39-E41 PolarHBondContact O-N 2.62Å; E41-A44 PolarHBondContact O-N 3.19Å; E41-A45 WeakPolarHBondContact O-CB 3.48Å; E41-A45 PolarHBondContact O-N 3.3Å |
| 42 | R | 66.7 | Low | 64.7 | Low | 200 Ų | 200 | 107.8 Ų | 107.8 | 76% | 0.755 | 57% | 0.573 | S | S | * | * | H | α-helix | trans | -64.9 | -40.6 | 173.7 | -173.2 | 177.1 | 177 | 147.4 | 0.7 | 111.6 | R38 P39 Q46 | R38-R42 PolarHBondContact O-N 3.4Å; P39-R42 PolarHBondContact O-N 3.38Å; R42-Q46 WeakPolarHBondContact O-CB 3.23Å; R42-Q46 PolarHBondContact O-N 3.07Å |
| 43 | E | 73.3 | Confident | 65.3 | Low | 125 Ų | 125 | 104.1 Ų | 104.1 | 58% | 0.584 | 56% | 0.563 | S | S | * | * | H | α-helix | trans | -64.3 | -45.6 | 176.3 | -171.7 | 172.8 | -171.7 | 0 | 0 | 111 | P39 E40 A45 Q46 I47 | P39-E43 PolarHBondContact O-N 2.92Å; E40-E43 PolarHBondContact O-N 3.29Å; E43-A45 PolarHBondContact O-N 3.46Å; E43-Q46 PolarHBondContact O-N 3.08Å; E43-I47 HydrophobicContact CG-CD1 4.04Å; E43-I47 VanDerWaalsContact O-CG1 3.29Å; E43-I47 WeakPolarHBondContact O-CG1 3.48Å; E43-I47 PolarHBondContact O-N 3.31Å |
| 44 | A | 74.5 | Confident | 66.1 | Low | 46 Ų | 46 | 103.5 Ų | 103.5 | 38% | 0.38 | 56% | 0.563 | S | S | . | * | H | α-helix | trans | -60.4 | -46.4 | 176.7 | 0 | 0 | 0 | 0 | 0 | 112.4 | E40 E41 Q46 I47 I48 | E40-A44 PolarHBondContact O-N 2.96Å; E41-A44 PolarHBondContact O-N 3.19Å; A44-Q46 VanDerWaalsContact C-N 3.29Å; A44-Q46 PolarHBondContact O-N 2.85Å; A44-I47 PolarHBondContact O-N 3.34Å; A44-I48 WeakPolarHBondContact O-CB 3.29Å; A44-I48 VanDerWaalsContact O-CG1 3.23Å; A44-I48 WeakPolarHBondContact O-CG1 3.18Å; A44-I48 PolarHBondContact O-N 2.99Å |
| 45 | A | 71.9 | Confident | 66.4 | Low | 63 Ų | 63 | 99.7 Ų | 99.7 | 52% | 0.521 | 56% | 0.558 | S | S | . | * | H | α-helix | trans | -61.5 | -38.1 | 177.5 | 0 | 0 | 0 | 0 | 0 | 112.1 | E41 E43 I48 G49 | E41-A45 WeakPolarHBondContact O-CB 3.48Å; E41-A45 PolarHBondContact O-N 3.3Å; E43-A45 PolarHBondContact O-N 3.46Å; A45-I48 PolarHBondContact O-N 3.38Å; A45-G49 PolarHBondContact O-N 2.94Å |
| 46 | Q | 73.3 | Confident | 66.4 | Low | 122 Ų | 122 | 96.2 Ų | 96.2 | 57% | 0.57 | 55% | 0.545 | S | S | * | . | H | α-helix | trans | -67.9 | -41.7 | 176.4 | -170.9 | 171.3 | 19.7 | 0 | 0 | 112.1 | R42 E43 A44 G49 N50 | R42-Q46 WeakPolarHBondContact O-CB 3.23Å; R42-Q46 PolarHBondContact O-N 3.07Å; E43-Q46 PolarHBondContact O-N 3.08Å; A44-Q46 VanDerWaalsContact C-N 3.29Å; A44-Q46 PolarHBondContact O-N 2.85Å; Q46-G49 PolarHBondContact O-N 3.13Å; Q46-N50 WeakPolarHBondContact O-CB 3.41Å; Q46-N50 PolarHBondContact O-N 3.26Å; Q46-N50 PolarHBondContact O-ND2 2.91Å |
| 47 | I | 74.7 | Confident | 66.4 | Low | 104 Ų | 104 | 99 Ų | 99 | 53% | 0.533 | 55% | 0.547 | S | S | . | . | H | α-helix | trans | -60.5 | -47.7 | 174.8 | -67.9 | 165 | 0 | 0 | 0 | 110.1 | E43 A44 N50 A51 | E43-I47 HydrophobicContact CG-CD1 4.04Å; E43-I47 VanDerWaalsContact O-CG1 3.29Å; E43-I47 WeakPolarHBondContact O-CG1 3.48Å; E43-I47 PolarHBondContact O-N 3.31Å; A44-I47 PolarHBondContact O-N 3.34Å; I47-N50 PolarHBondContact O-N 2.93Å; I47-A51 PolarHBondContact O-N 2.88Å |
| 48 | I | 68 | Low | 66 | Low | 82 Ų | 82 | 95.6 Ų | 95.6 | 42% | 0.421 | 52% | 0.521 | S | S | . | . | H | α-helix | trans | -62.9 | -46.8 | -180 | -67.8 | 166.7 | 0 | 0 | 0 | 110.7 | A44 A45 N50 A51 F52 | A44-I48 WeakPolarHBondContact O-CB 3.29Å; A44-I48 VanDerWaalsContact O-CG1 3.23Å; A44-I48 WeakPolarHBondContact O-CG1 3.18Å; A44-I48 PolarHBondContact O-N 2.99Å; A45-I48 PolarHBondContact O-N 3.38Å; I48-N50 VanDerWaalsContact C-N 3.31Å; I48-N50 PolarHBondContact O-N 3.38Å; I48-A51 PolarHBondContact O-N 2.74Å; I48-F52 HydrophobicContact CG2-CD2 3.71Å; I48-F52 HydrophobicContact CG2-CE2 3.39Å; I48-F52 WeakPolarHBondContact O-CD2 3.44Å; I48-F52 PolarHBondContact O-N 3.38Å; I48-F52 VanDerWaalsContact O-N 3.08Å |
| 49 | G | 71.3 | Confident | 65.7 | Low | 33 Ų | 33 | 93.3 Ų | 93.3 | 34% | 0.34 | 53% | 0.527 | S | S | . | . | H | α-helix | trans | -60.6 | -38.9 | 177.8 | 0 | 0 | 0 | 0 | 0 | 113.1 | A45 Q46 S53 | A45-G49 PolarHBondContact O-N 2.94Å; Q46-G49 PolarHBondContact O-N 3.13Å; G49-S53 WeakPolarHBondContact O-CB 3.44Å; G49-S53 PolarHBondContact O-N 3.24Å; G49-S53 VanDerWaalsContact O-N 3.07Å; G49-S53 PolarHBondContact O-OG 3.48Å |
| 50 | N | 72 | Confident | 65 | Low | 101 Ų | 101 | 91.8 Ų | 91.8 | 54% | 0.54 | 53% | 0.53 | S | S | . | . | H | α-helix | trans | -68.7 | -39 | 175.8 | -72.4 | -15.4 | 0 | 0 | 0 | 112 | Q46 I47 I48 S53 A54 | Q46-N50 WeakPolarHBondContact O-CB 3.41Å; Q46-N50 PolarHBondContact O-N 3.26Å; Q46-N50 PolarHBondContact O-ND2 2.91Å; I47-N50 PolarHBondContact O-N 2.93Å; I48-N50 VanDerWaalsContact C-N 3.31Å; I48-N50 PolarHBondContact O-N 3.38Å; N50-S53 PolarHBondContact O-N 3.48Å; N50-A54 WeakPolarHBondContact O-CB 3.28Å; N50-A54 PolarHBondContact O-N 3.47Å |
| 51 | A | 66.7 | Low | 64.5 | Low | 22 Ų | 22 | 88.5 Ų | 88.5 | 18% | 0.182 | 52% | 0.52 | C | S | . | . | H | α-helix | trans | -60.9 | -46.3 | 176.6 | 0 | 0 | 0 | 0 | 0 | 111.4 | I47 I48 S53 A54 G55 L56 V58 | I47-A51 PolarHBondContact O-N 2.88Å; I48-A51 PolarHBondContact O-N 2.74Å; A51-S53 PolarHBondContact O-N 3.05Å; A51-A54 PolarHBondContact O-N 2.97Å; A51-G55 PolarHBondContact O-N 3.04Å; A51-L56 HydrophobicContact CB-CB 4.36Å; A51-L56 WeakPolarHBondContact O-CB 3.4Å; A51-L56 PolarHBondContact O-N 3.02Å; A51-V58 HydrophobicContact CB-CG2 4.04Å |
| 52 | F | 62.2 | Low | 63.8 | Low | 86 Ų | 86 | 89.6 Ų | 89.6 | 38% | 0.377 | 52% | 0.524 | S | S | . | . | H | α-helix | trans | -62.5 | -41.3 | 175.6 | -75.9 | -63.3 | 0 | 0 | 0 | 112.7 | I48 A54 G55 V58 V61 F62 | I48-F52 HydrophobicContact CG2-CD2 3.71Å; I48-F52 HydrophobicContact CG2-CE2 3.39Å; I48-F52 WeakPolarHBondContact O-CD2 3.44Å; I48-F52 PolarHBondContact O-N 3.38Å; I48-F52 VanDerWaalsContact O-N 3.08Å; F52-A54 VanDerWaalsContact C-N 3.28Å; F52-A54 PolarHBondContact O-N 3.43Å; F52-G55 PolarHBondContact O-N 3.25Å; F52-V58 HydrophobicContact CE1-CG2 4.42Å; F52-V58 HydrophobicContact CE2-CG2 4.38Å; F52-V58 HydrophobicContact CZ-CB 4.34Å; F52-V58 HydrophobicContact CZ-CG2 4.15Å; F52-V61 HydrophobicContact CZ-CB 4.26Å; F52-V61 HydrophobicContact CZ-CG1 4.04Å; F52-V61 HydrophobicContact CZ-CG2 4.06Å; F52-F62 HydrophobicContact CE1-CE2 4.21Å |
| 53 | S | 66.3 | Low | 62.9 | Low | 109 Ų | 109 | 85.2 Ų | 85.2 | 76% | 0.762 | 52% | 0.523 | S | S | * | . | H | α-helix | trans | -66.3 | -31.1 | 178.1 | -57.4 | 0 | 0 | 0 | 0 | 112.6 | G49 N50 A51 G55 | G49-S53 WeakPolarHBondContact O-CB 3.44Å; G49-S53 PolarHBondContact O-N 3.24Å; G49-S53 VanDerWaalsContact O-N 3.07Å; G49-S53 PolarHBondContact O-OG 3.48Å; N50-S53 PolarHBondContact O-N 3.48Å; A51-S53 PolarHBondContact O-N 3.05Å; S53-G55 PolarHBondContact O-N 3.09Å |
| 54 | A | 68.6 | Low | 61.9 | Low | 71 Ų | 71 | 85.8 Ų | 85.8 | 59% | 0.587 | 53% | 0.531 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -77.3 | 0.4 | 172.9 | 0 | 0 | 0 | 0 | 0 | 113.4 | N50 A51 F52 L56 | N50-A54 WeakPolarHBondContact O-CB 3.28Å; N50-A54 PolarHBondContact O-N 3.47Å; A51-A54 PolarHBondContact O-N 2.97Å; F52-A54 VanDerWaalsContact C-N 3.28Å; F52-A54 PolarHBondContact O-N 3.43Å; A54-L56 HydrophobicContact CB-CD1 4.12Å; A54-L56 HydrophobicContact CB-CG 4.07Å; A54-L56 PolarHBondContact O-N 3.3Å |
| 55 | G | 59.1 | Low | 60.6 | Low | 68 Ų | 68 | 86.7 Ų | 86.7 | 70% | 0.701 | 55% | 0.545 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 70.1 | 16.5 | -175.5 | 0 | 0 | 0 | 0 | 0 | 113.5 | A51 F52 S53 Y57 | A51-G55 PolarHBondContact O-N 3.04Å; F52-G55 PolarHBondContact O-N 3.25Å; S53-G55 PolarHBondContact O-N 3.09Å; G55-Y57 PolarHBondContact O-N 3.42Å |
| 56 | L | 53.7 | Low | 59.3 | Low | 109 Ų | 109 | 92 Ų | 92 | 57% | 0.571 | 56% | 0.559 | S | S | * | * | | | trans | -80.3 | 116.4 | 176.8 | -63.1 | 171.8 | 0 | 0 | 0 | 108.9 | A51 A54 V58 | A51-L56 HydrophobicContact CB-CB 4.36Å; A51-L56 WeakPolarHBondContact O-CB 3.4Å; A51-L56 PolarHBondContact O-N 3.02Å; A54-L56 HydrophobicContact CB-CD1 4.12Å; A54-L56 HydrophobicContact CB-CG 4.07Å; A54-L56 PolarHBondContact O-N 3.3Å; L56-V58 PolarHBondContact O-N 3.46Å |
| 57 | Y | 55.6 | Low | 58.1 | Low | 123 Ų | 123 | 93.3 Ų | 93.3 | 48% | 0.482 | 57% | 0.57 | S | S | . | * | | | trans | -63.4 | 118.2 | 169.9 | 179.2 | -98.8 | 0 | 0 | 0 | 109.3 | G55 P59 F62 | G55-Y57 PolarHBondContact O-N 3.42Å; Y57-P59 VanDerWaalsContact O-CD 3.32Å; Y57-P59 WeakPolarHBondContact O-CD 3.46Å; Y57-F62 AromaticContact CD2-CD2 3.69Å; Y57-F62 HydrophobicContact CD2-CD2 3.69Å; Y57-F62 HydrophobicContact CD2-CE2 4.03Å; Y57-F62 HydrophobicContact CE2-CB 3.9Å; Y57-F62 AromaticContact CE2-CD2 3.21Å; Y57-F62 HydrophobicContact CE2-CD2 3.21Å; Y57-F62 HydrophobicContact CE2-CE2 4.01Å; Y57-F62 AromaticContact CE2-CG 3.85Å; Y57-F62 HydrophobicContact CE2-CG 3.85Å; Y57-F62 PolarHBondContact OH-O 3.31Å |
| 58 | V | 51 | Low | 56.7 | Low | 40 Ų | 40 | 94.1 Ų | 94.1 | 24% | 0.242 | 58% | 0.58 | C | S | . | * | | | trans | -85.7 | 111.4 | 172.9 | -178.3 | 0 | 0 | 0 | 0 | 108.1 | A51 F52 L56 G60 V61 | A51-V58 HydrophobicContact CB-CG2 4.04Å; F52-V58 HydrophobicContact CE1-CG2 4.42Å; F52-V58 HydrophobicContact CE2-CG2 4.38Å; F52-V58 HydrophobicContact CZ-CB 4.34Å; F52-V58 HydrophobicContact CZ-CG2 4.15Å; L56-V58 PolarHBondContact O-N 3.46Å; V58-G60 PolarHBondContact O-N 2.97Å; V58-V61 HydrophobicContact CB-CG2 4.1Å; V58-V61 HydrophobicContact CG1-CG2 4.02Å; V58-V61 PolarHBondContact O-N 3.5Å |
| 59 | P | 54.4 | Low | 55.7 | Low | 109 Ų | 109 | 96.4 Ų | 96.4 | 71% | 0.708 | 60% | 0.598 | S | S | * | * | B | Isolated β-bridge | trans | -59.4 | 128.1 | 176.8 | -19.4 | 32.2 | 0 | 0 | 0 | 110.2 | Y57 | Y57-P59 VanDerWaalsContact O-CD 3.32Å; Y57-P59 WeakPolarHBondContact O-CD 3.46Å |
| 60 | G | 53.4 | Low | 54.3 | Low | 71 Ų | 71 | 102.7 Ų | 102.7 | 73% | 0.732 | 62% | 0.618 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 104 | -10.7 | 178.4 | 0 | 0 | 0 | 0 | 0 | 116.1 | V58 | V58-G60 PolarHBondContact O-N 2.97Š|
| 61 | V | 56.4 | Low | 52.8 | Low | 85 Ų | 85 | 107.9 Ų | 107.9 | 52% | 0.515 | 64% | 0.636 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -84 | -37.7 | 171.7 | 179.1 | 0 | 0 | 0 | 0 | 111.2 | F52 V58 | F52-V61 HydrophobicContact CZ-CB 4.26Å; F52-V61 HydrophobicContact CZ-CG1 4.04Å; F52-V61 HydrophobicContact CZ-CG2 4.06Å; V58-V61 HydrophobicContact CB-CG2 4.1Å; V58-V61 HydrophobicContact CG1-CG2 4.02Å; V58-V61 PolarHBondContact O-N 3.5Å |
| 62 | F | 47.1 | Very low | 51.6 | Low | 113 Ų | 113 | 111.7 Ų | 111.7 | 50% | 0.496 | 66% | 0.661 | S | S | . | * | B | Isolated β-bridge | trans | -95.2 | 103.7 | 167.3 | -52.8 | -82.6 | 0 | 0 | 0 | 105.5 | F52 Y57 D64 | F52-F62 HydrophobicContact CE1-CE2 4.21Å; Y57-F62 AromaticContact CD2-CD2 3.69Å; Y57-F62 HydrophobicContact CD2-CD2 3.69Å; Y57-F62 HydrophobicContact CD2-CE2 4.03Å; Y57-F62 HydrophobicContact CE2-CB 3.9Å; Y57-F62 AromaticContact CE2-CD2 3.21Å; Y57-F62 HydrophobicContact CE2-CD2 3.21Å; Y57-F62 HydrophobicContact CE2-CE2 4.01Å; Y57-F62 AromaticContact CE2-CG 3.85Å; Y57-F62 HydrophobicContact CE2-CG 3.85Å; Y57-F62 PolarHBondContact OH-O 3.31Å; F62-D64 PolarHBondContact O-N 3.33Å; F62-D64 VanDerWaalsContact O-N 3.09Å |
| 63 | S | 48.2 | Very low | 50.5 | Low | 107 Ų | 107 | 115.8 Ų | 115.8 | 75% | 0.748 | 68% | 0.681 | S | S | * | * | | | trans | -54.2 | 117.3 | 160.1 | -173.1 | 0 | 0 | 0 | 0 | 105.2 | G65 | S63-G65 PolarHBondContact O-N 3.34Š|
| 64 | D | 50.4 | Low | 49.6 | Very low | 137 Ų | 137 | 122.6 Ų | 122.6 | 73% | 0.733 | 69% | 0.69 | S | S | * | * | | | trans | -58.1 | 93.2 | 168.2 | -72.8 | -36.7 | 0 | 0 | 0 | 104.9 | F62 E66 | F62-D64 PolarHBondContact O-N 3.33Å; F62-D64 VanDerWaalsContact O-N 3.09Å; D64-E66 PolarHBondContact O-N 3.47Å |
| 65 | G | 49.2 | Very low | 48.4 | Very low | 66 Ų | 66 | 127.9 Ų | 127.9 | 68% | 0.68 | 70% | 0.7 | S | S | * | * | | | trans | -49.1 | 114.8 | -171.2 | 0 | 0 | 0 | 0 | 0 | 107 | S63 D67 | S63-G65 PolarHBondContact O-N 3.34Å; G65-D67 PolarHBondContact O-N 3.15Å |
| 66 | E | 44.1 | Very low | 47.7 | Very low | 173 Ų | 173 | 134 Ų | 134 | 81% | 0.808 | 70% | 0.704 | S | S | * | * | | | trans | -15.3 | 120.4 | 176.4 | -151 | 176.8 | 178.4 | 0 | 0 | 111.9 | D64 T68 | D64-E66 PolarHBondContact O-N 3.47Å; E66-T68 PolarHBondContact O-N 2.55Å |
| 67 | D | 46.7 | Very low | 47.2 | Very low | 151 Ų | 151 | 136.5 Ų | 136.5 | 81% | 0.807 | 72% | 0.716 | S | S | * | * | | | trans | -51.5 | 67 | -174.5 | -144.7 | -2.3 | 0 | 0 | 0 | 112.2 | G65 T69 | G65-D67 PolarHBondContact O-N 3.15Å; D67-T69 VanDerWaalsContact C-N 3.32Å; D67-T69 PolarHBondContact O-N 2.76Å; D67-T69 PolarHBondContact O-OG1 2.87Å |
| 68 | T | 46.5 | Very low | 46.5 | Very low | 121 Ų | 121 | 135.4 Ų | 135.4 | 74% | 0.742 | 73% | 0.726 | S | S | * | * | | | trans | -74.4 | 96.2 | 173.8 | 48 | 0 | 0 | 0 | 0 | 105.9 | E66 E70 | E66-T68 PolarHBondContact O-N 2.55Å; T68-E70 PolarHBondContact O-N 3.35Å |
| 69 | T | 46.4 | Very low | 46.1 | Very low | 130 Ų | 130 | 144.7 Ų | 144.7 | 80% | 0.798 | 76% | 0.757 | S | S | * | * | | | trans | -68 | 42.2 | -179.2 | -30.6 | 0 | 0 | 0 | 0 | 112 | D67 | D67-T69 VanDerWaalsContact C-N 3.32Å; D67-T69 PolarHBondContact O-N 2.76Å; D67-T69 PolarHBondContact O-OG1 2.87Å |
| 70 | E | 43.2 | Very low | 45.4 | Very low | 165 Ų | 165 | 146.6 Ų | 146.6 | 77% | 0.771 | 76% | 0.76 | S | S | * | * | S | Bend | trans | -129.9 | 83 | -178.5 | -70.9 | -164.5 | 160.8 | 0 | 0 | 110.6 | T68 S72 | T68-E70 PolarHBondContact O-N 3.35Å; E70-S72 VanDerWaalsContact C-N 3.26Å; E70-S72 PolarHBondContact O-N 3.4Å |
| 71 | K | 39.8 | Very low | 45.1 | Very low | 210 Ų | 210 | 149.4 Ų | 149.4 | 91% | 0.913 | 76% | 0.763 | S | S | * | * | | | trans | 34.4 | 44.8 | 139.1 | -67.9 | -177.7 | 174.6 | 176.6 | 0 | 117.8 | E73 | K71-E73 PolarHBondContact O-N 3.02Š|
| 72 | S | 41.2 | Very low | 44.3 | Very low | 102 Ų | 102 | 152.8 Ų | 152.8 | 71% | 0.713 | 78% | 0.778 | S | S | * | * | | | trans | -87.8 | 101.4 | 170.8 | -159.8 | 0 | 0 | 0 | 0 | 108.3 | E70 R74 | E70-S72 VanDerWaalsContact C-N 3.26Å; E70-S72 PolarHBondContact O-N 3.4Å; S72-R74 PolarHBondContact O-N 3.39Å |
| 73 | E | 40 | Very low | 43.9 | Very low | 171 Ų | 171 | 152.1 Ų | 152.1 | 80% | 0.799 | 79% | 0.787 | S | S | * | * | | | trans | -42.5 | 121.6 | 173.3 | -65.5 | 179.1 | 159 | 0 | 0 | 110 | K71 K75 | K71-E73 PolarHBondContact O-N 3.02Å; E73-K75 VanDerWaalsContact C-N 3.25Å; E73-K75 PolarHBondContact O-N 2.71Å |
| 74 | R | 46 | Very low | 43.4 | Very low | 252 Ų | 252 | 155.4 Ų | 155.4 | 95% | 0.951 | 80% | 0.795 | S | S | * | * | | | trans | -55.7 | 83.4 | 178.7 | -63.1 | 173.5 | -167.5 | 164.7 | 2.7 | 110.5 | S72 | S72-R74 PolarHBondContact O-N 3.39Š|
| 75 | K | 43 | Very low | 42.5 | Very low | 182 Ų | 182 | 154 Ų | 154 | 79% | 0.791 | 80% | 0.796 | S | S | * | * | | | trans | -117.1 | 20.2 | 174.4 | -137.8 | -179.9 | -171.9 | 177.2 | 0 | 113.4 | E73 | E73-K75 VanDerWaalsContact C-N 3.25Å; E73-K75 PolarHBondContact O-N 2.71Å |
| 76 | Y | 44.8 | Very low | 41.7 | Very low | 197 Ų | 197 | 157.4 Ų | 157.4 | 77% | 0.773 | 80% | 0.803 | S | S | * | * | | | trans | -123.6 | 96.9 | 167.4 | -57.9 | -89.8 | 0 | 0 | 0 | 103.2 | | |
| 77 | I | 43.6 | Very low | 41.4 | Very low | 161 Ų | 161 | 160.8 Ų | 160.8 | 83% | 0.826 | 83% | 0.825 | S | S | * | * | | | | -156.7 | 78.2 | 96 | -55.6 | 114.5 | 0 | 0 | 0 | 108.8 | | |
| 78 | S | 40.1 | Very low | 41.1 | Very low | 100 Ų | 100 | 161.3 Ų | 161.3 | 70% | 0.699 | 83% | 0.826 | S | S | * | * | S | Bend | trans | -119.6 | 16 | 163 | 79.7 | 0 | 0 | 0 | 0 | 112.8 | | |
| 79 | R | 43.3 | Very low | 40.8 | Very low | 235 Ų | 235 | 163.4 Ų | 163.4 | 89% | 0.887 | 83% | 0.83 | S | S | * | * | S | Bend | trans | -102.3 | -1.2 | 179.1 | -85.3 | -169.8 | 170.2 | -176.6 | -1.8 | 115.4 | | |
| 80 | L | 41.1 | Very low | 40.5 | Very low | 150 Ų | 150 | 165.3 Ų | 165.3 | 79% | 0.785 | 83% | 0.832 | S | S | * | * | S | Bend | trans | -94.4 | -7.1 | 176.7 | -137.9 | 110.2 | 0 | 0 | 0 | 114.6 | | |
| 81 | T | 45.5 | Very low | 40.3 | Very low | 129 Ų | 129 | 165.3 Ų | 165.3 | 79% | 0.791 | 84% | 0.835 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -91 | 9.3 | 177.5 | 47.8 | 0 | 0 | 0 | 0 | 114.6 | | |
| 82 | L | 39.4 | Very low | 40.4 | Very low | 156 Ų | 156 | 162.5 Ų | 162.5 | 82% | 0.817 | 83% | 0.83 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99 | 5.7 | -178.2 | -141.8 | 90.2 | 0 | 0 | 0 | 115.5 | | |
| 83 | S | 38.7 | Very low | 40.3 | Very low | 99 Ų | 99 | 166.5 Ų | 166.5 | 69% | 0.692 | 84% | 0.838 | S | S | * | * | S | Bend | trans | -136.1 | 54.8 | 179.7 | 63.3 | 0 | 0 | 0 | 0 | 112.6 | | |
| 84 | L | 37.7 | Very low | 40.4 | Very low | 177 Ų | 177 | 166.2 Ų | 166.2 | 93% | 0.927 | 84% | 0.841 | S | S | * | * | | | trans | -135.8 | 52.1 | 159.6 | -137.4 | 97.1 | 0 | 0 | 0 | 110 | | |
| 85 | S | 32.8 | Very low | 39.9 | Very low | 107 Ų | 107 | 159.6 Ų | 159.6 | 75% | 0.748 | 83% | 0.833 | S | S | * | * | | | trans | -138.2 | 63.2 | 166 | 40.7 | 0 | 0 | 0 | 0 | 108.6 | | |
| 86 | V | 32.7 | Very low | 39.7 | Very low | 137 Ų | 137 | 157.8 Ų | 157.8 | 83% | 0.83 | 84% | 0.836 | S | S | * | * | | | trans | -141 | 89 | 155.5 | -177.9 | 0 | 0 | 0 | 0 | 105.8 | | |
| 87 | I | 36.5 | Very low | 39.2 | Very low | 245 Ų | 245 | 154.2 Ų | 154.2 | 100% | 1.256 | 84% | 0.842 | S | S | * | * | | | trans | 177.7 | 0 | 140.7 | -82.8 | 151.7 | 0 | 0 | 0 | 106.2 | | |