| 1 | M | 49.5 | Very low | 60.5 | Low | 239 Ų | 239 | 137.2 Ų | 137.2 | 100% | 1.177 | 69% | 0.691 | S | S | * | * | | | | 0 | 113.6 | 0 | -71.6 | -174 | -138.6 | 0 | 0 | 108.4 | | |
| 2 | Q | 61.3 | Low | 60.9 | Low | 190 Ų | 190 | 135.3 Ų | 135.3 | 89% | 0.888 | 68% | 0.684 | S | S | * | * | | | trans | -86.8 | 115.5 | 174.5 | -61.7 | -173 | 92 | 0 | 0 | 107.4 | I4 | Q2-I4 PolarHBondContact O-N 3.31Å; Q2-I4 VanDerWaalsContact C-N 3.27Å |
| 3 | K | 63.6 | Low | 61.3 | Low | 198 Ų | 198 | 130.4 Ų | 130.4 | 86% | 0.861 | 66% | 0.661 | S | S | * | * | | | trans | -75.4 | 88.4 | 171.6 | -63.4 | -170.2 | -175 | -175.4 | 0 | 106.5 | L5 | K3-L5 PolarHBondContact O-N 3.17Å; K3-L5 VanDerWaalsContact O-N 3.16Å |
| 4 | I | 62 | Low | 61.9 | Low | 144 Ų | 144 | 128.2 Ų | 128.2 | 74% | 0.738 | 65% | 0.647 | S | S | * | * | | | trans | -55.9 | 123.5 | 172.5 | -63.2 | 173.5 | 0 | 0 | 0 | 106.2 | Q2 Q6 | Q2-I4 PolarHBondContact O-N 3.31Å; Q2-I4 VanDerWaalsContact C-N 3.27Å; I4-Q6 PolarHBondContact O-N 3.28Å |
| 5 | L | 62.1 | Low | 62.2 | Low | 102 Ų | 102 | 123.5 Ų | 123.5 | 53% | 0.534 | 63% | 0.627 | S | S | . | * | | | trans | -47.2 | 97.4 | -178.4 | -103.5 | 60.7 | 0 | 0 | 0 | 109.9 | K3 T7 D8 | K3-L5 PolarHBondContact O-N 3.17Å; K3-L5 VanDerWaalsContact O-N 3.16Å; L5-T7 PolarHBondContact O-N 2.97Å; L5-D8 PolarHBondContact O-N 3.43Å |
| 6 | Q | 60 | Low | 62.5 | Low | 159 Ų | 159 | 121.8 Ų | 121.8 | 74% | 0.743 | 62% | 0.619 | S | S | * | * | H | α-helix | trans | -60.3 | -10.1 | 167.4 | -63.4 | 178.1 | -82 | 0 | 0 | 111.2 | I4 I10 | I4-Q6 PolarHBondContact O-N 3.28Å; Q6-I10 WeakPolarHBondContact O-CD1 3.47Å; Q6-I10 WeakPolarHBondContact O-CG1 3.45Å; Q6-I10 PolarHBondContact O-N 3.44Å |
| 7 | T | 59.3 | Low | 62.9 | Low | 86 Ų | 86 | 123.4 Ų | 123.4 | 53% | 0.528 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -70.7 | -35.1 | -179.3 | -42.6 | 0 | 0 | 0 | 0 | 113.2 | L5 T11 | L5-T7 PolarHBondContact O-N 2.97Å; T7-T11 WeakPolarHBondContact O-CB 3.24Å; T7-T11 PolarHBondContact O-OG1 2.83Å; T7-T11 VanDerWaalsContact O-N 3.09Å; T7-T11 PolarHBondContact O-N 3.34Å |
| 8 | D | 59.3 | Low | 63.4 | Low | 101 Ų | 101 | 124.1 Ų | 124.1 | 54% | 0.54 | 62% | 0.615 | S | S | . | * | H | α-helix | trans | -73.5 | -43.3 | -175.7 | -63.8 | -35.6 | 0 | 0 | 0 | 111.1 | L5 I10 T11 D12 | L5-D8 PolarHBondContact O-N 3.43Å; D8-I10 VanDerWaalsContact C-N 3.34Å; D8-I10 PolarHBondContact O-N 3.15Å; D8-T11 PolarHBondContact O-N 3.24Å; D8-D12 PolarHBondContact O-N 2.98Å; D8-D12 VanDerWaalsContact O-N 3.15Å |
| 9 | D | 60.4 | Low | 63.8 | Low | 127 Ų | 127 | 128.4 Ų | 128.4 | 68% | 0.679 | 62% | 0.623 | S | S | * | * | H | α-helix | trans | -64.5 | -36.4 | 175.1 | -71.7 | -23.2 | 0 | 0 | 0 | 112.6 | N13 | D9-N13 WeakPolarHBondContact O-CB 3.33Å; D9-N13 PolarHBondContact O-N 3.32Å; D9-N13 VanDerWaalsContact O-CB 3.24Å |
| 10 | I | 65.2 | Low | 64.3 | Low | 89 Ų | 89 | 130.4 Ų | 130.4 | 46% | 0.456 | 63% | 0.629 | S | S | . | * | H | α-helix | trans | -68.2 | -38.4 | 176.9 | -69.9 | 168.1 | 0 | 0 | 0 | 110.5 | Q6 D8 Q14 | Q6-I10 WeakPolarHBondContact O-CD1 3.47Å; Q6-I10 WeakPolarHBondContact O-CG1 3.45Å; Q6-I10 PolarHBondContact O-N 3.44Å; D8-I10 VanDerWaalsContact C-N 3.34Å; D8-I10 PolarHBondContact O-N 3.15Å; I10-Q14 HydrophobicContact CG2-CG 4.34Å; I10-Q14 VanDerWaalsContact CG2-NE2 3.32Å; I10-Q14 WeakPolarHBondContact O-CB 3.45Å; I10-Q14 VanDerWaalsContact O-CG 3.23Å; I10-Q14 WeakPolarHBondContact O-CG 3.42Å; I10-Q14 PolarHBondContact O-N 3.46Å |
| 11 | T | 63.2 | Low | 65 | Low | 74 Ų | 74 | 132.3 Ų | 132.3 | 45% | 0.454 | 63% | 0.629 | S | S | . | * | H | α-helix | trans | -70.4 | -48.1 | -175.4 | -60.7 | 0 | 0 | 0 | 0 | 111.2 | T7 D8 N13 Q14 V15 | T7-T11 WeakPolarHBondContact O-CB 3.24Å; T7-T11 PolarHBondContact O-OG1 2.83Å; T7-T11 VanDerWaalsContact O-N 3.09Å; T7-T11 PolarHBondContact O-N 3.34Å; D8-T11 PolarHBondContact O-N 3.24Å; T11-N13 VanDerWaalsContact C-N 3.34Å; T11-N13 PolarHBondContact O-N 3.31Å; T11-Q14 PolarHBondContact O-N 3.37Å; T11-V15 WeakPolarHBondContact O-CG2 3.39Å; T11-V15 VanDerWaalsContact O-N 3.09Å; T11-V15 PolarHBondContact O-N 3.4Å |
| 12 | D | 65.2 | Low | 66.4 | Low | 115 Ų | 115 | 130.1 Ų | 130.1 | 62% | 0.615 | 61% | 0.613 | S | S | * | * | H | α-helix | trans | -60.6 | -44.6 | 177.9 | -175.1 | 66.6 | 0 | 0 | 0 | 111.7 | D8 Q14 V15 L16 | D8-D12 PolarHBondContact O-N 2.98Å; D8-D12 VanDerWaalsContact O-N 3.15Å; D12-Q14 PolarHBondContact O-N 3.16Å; D12-V15 PolarHBondContact O-N 3Å; D12-L16 WeakPolarHBondContact O-CB 3.42Å; D12-L16 PolarHBondContact O-N 3.12Å |
| 13 | N | 65.8 | Low | 67.4 | Low | 71 Ų | 71 | 132.3 Ų | 132.3 | 38% | 0.38 | 61% | 0.613 | S | S | . | * | H | α-helix | trans | -67 | -37.3 | -179 | -167.4 | -65.9 | 0 | 0 | 0 | 112.9 | D9 T11 R17 | D9-N13 WeakPolarHBondContact O-CB 3.33Å; D9-N13 PolarHBondContact O-N 3.32Å; D9-N13 VanDerWaalsContact O-CB 3.24Å; T11-N13 VanDerWaalsContact C-N 3.34Å; T11-N13 PolarHBondContact O-N 3.31Å; N13-R17 PolarHBondContact OD1-NH2 3.36Å; N13-R17 WeakPolarHBondContact O-CG 3.1Å; N13-R17 PolarHBondContact OD1-NE 3.09Å; N13-R17 WeakPolarHBondContact O-CB 3.49Å; N13-R17 PolarHBondContact O-N 3.01Å |
| 14 | Q | 69.3 | Low | 68.2 | Low | 100 Ų | 100 | 128.5 Ų | 128.5 | 47% | 0.467 | 61% | 0.607 | S | S | . | * | H | α-helix | trans | -67.4 | -40.3 | 175.2 | -77.3 | -175.3 | 20.2 | 0 | 0 | 112.4 | I10 T11 D12 R17 K18 | I10-Q14 HydrophobicContact CG2-CG 4.34Å; I10-Q14 VanDerWaalsContact CG2-NE2 3.32Å; I10-Q14 WeakPolarHBondContact O-CB 3.45Å; I10-Q14 VanDerWaalsContact O-CG 3.23Å; I10-Q14 WeakPolarHBondContact O-CG 3.42Å; I10-Q14 PolarHBondContact O-N 3.46Å; T11-Q14 PolarHBondContact O-N 3.37Å; D12-Q14 PolarHBondContact O-N 3.16Å; Q14-R17 PolarHBondContact O-N 3.46Å; Q14-K18 WeakPolarHBondContact O-CG 3.23Å; Q14-K18 PolarHBondContact O-N 3.43Å |
| 15 | V | 66.6 | Low | 69 | Low | 58 Ų | 58 | 129.8 Ų | 129.8 | 35% | 0.352 | 61% | 0.61 | S | S | . | * | H | α-helix | trans | -64.9 | -44.3 | 177.2 | 172.1 | 0 | 0 | 0 | 0 | 110.5 | T11 D12 K18 R19 | T11-V15 WeakPolarHBondContact O-CG2 3.39Å; T11-V15 VanDerWaalsContact O-N 3.09Å; T11-V15 PolarHBondContact O-N 3.4Å; D12-V15 PolarHBondContact O-N 3Å; V15-K18 PolarHBondContact O-N 2.76Å; V15-R19 WeakPolarHBondContact O-CG 3.17Å; V15-R19 PolarHBondContact O-N 3.09Å; V15-R19 VanDerWaalsContact O-N 3.12Å |
| 16 | L | 67.6 | Low | 69.7 | Low | 95 Ų | 95 | 131 Ų | 131 | 50% | 0.497 | 62% | 0.621 | S | S | . | * | H | α-helix | trans | -61.8 | -44.3 | 176.3 | -175.6 | 62.6 | 0 | 0 | 0 | 112.1 | D12 R19 K20 | D12-L16 WeakPolarHBondContact O-CB 3.42Å; D12-L16 PolarHBondContact O-N 3.12Å; L16-R19 PolarHBondContact O-N 3.36Å; L16-K20 PolarHBondContact O-N 2.98Å; L16-K20 VanDerWaalsContact O-N 3.17Å |
| 17 | R | 69.8 | Low | 70.7 | Confident | 150 Ų | 150 | 127.2 Ų | 127.2 | 57% | 0.566 | 62% | 0.617 | S | S | * | * | H | α-helix | trans | -65 | -38.7 | 177.4 | -83.2 | -168.7 | -84 | -167.9 | -6.9 | 112.9 | N13 Q14 R19 K20 R21 | N13-R17 PolarHBondContact OD1-NH2 3.36Å; N13-R17 WeakPolarHBondContact O-CG 3.1Å; N13-R17 PolarHBondContact OD1-NE 3.09Å; N13-R17 WeakPolarHBondContact O-CB 3.49Å; N13-R17 PolarHBondContact O-N 3.01Å; Q14-R17 PolarHBondContact O-N 3.46Å; R17-R19 VanDerWaalsContact C-N 3.35Å; R17-K20 PolarHBondContact O-N 2.76Å; R17-R21 WeakPolarHBondContact O-CG 3.41Å |
| 18 | K | 71.8 | Confident | 71.3 | Confident | 135 Ų | 135 | 130.1 Ų | 130.1 | 59% | 0.587 | 63% | 0.63 | S | S | * | * | H | α-helix | trans | -62 | -42 | 174.6 | -79.3 | 176.5 | 178.6 | -179.5 | 0 | 111.7 | Q14 V15 K20 R21 | Q14-K18 WeakPolarHBondContact O-CG 3.23Å; Q14-K18 PolarHBondContact O-N 3.43Å; V15-K18 PolarHBondContact O-N 2.76Å; K18-K20 VanDerWaalsContact C-N 3.34Å; K18-K20 PolarHBondContact O-N 2.74Å; K18-R21 VanDerWaalsContact CG-NH1 3.31Å |
| 19 | R | 69.8 | Low | 72 | Confident | 207 Ų | 207 | 130.2 Ų | 130.2 | 78% | 0.781 | 64% | 0.638 | S | S | * | * | H | α-helix | trans | -68.7 | -27.2 | 179.3 | -72.1 | 177.9 | 178.9 | 162.7 | 0.4 | 113.9 | V15 L16 R17 | V15-R19 WeakPolarHBondContact O-CG 3.17Å; V15-R19 PolarHBondContact O-N 3.09Å; V15-R19 VanDerWaalsContact O-N 3.12Å; L16-R19 PolarHBondContact O-N 3.36Å; R17-R19 VanDerWaalsContact C-N 3.35Å |
| 20 | K | 74.5 | Confident | 72.6 | Confident | 168 Ų | 168 | 132.2 Ų | 132.2 | 73% | 0.73 | 64% | 0.644 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -84.5 | -3.1 | -179.9 | -72.6 | -143.3 | 178.5 | -172.6 | 0 | 115.6 | L16 R17 K18 K22 | L16-K20 PolarHBondContact O-N 2.98Å; L16-K20 VanDerWaalsContact O-N 3.17Å; R17-K20 PolarHBondContact O-N 2.76Å; K18-K20 VanDerWaalsContact C-N 3.34Å; K18-K20 PolarHBondContact O-N 2.74Å; K20-K22 PolarHBondContact O-N 3.03Å |
| 21 | R | 79.8 | Confident | 72.8 | Confident | 170 Ų | 170 | 133.4 Ų | 133.4 | 64% | 0.642 | 65% | 0.651 | S | S | * | * | | | trans | -76.8 | 117.6 | 179.6 | -62 | -171.6 | -175.8 | 109.2 | 2.6 | 110.2 | R17 K18 | R17-R21 WeakPolarHBondContact O-CG 3.41Å; K18-R21 VanDerWaalsContact CG-NH1 3.31Å |
| 22 | K | 78.9 | Confident | 72.8 | Confident | 193 Ų | 193 | 133.9 Ų | 133.9 | 84% | 0.839 | 66% | 0.662 | S | S | * | * | | | trans | -70.7 | 130.4 | 163.4 | -70.8 | -70.8 | -173.4 | 176.4 | 0 | 107.9 | K20 T24 | K20-K22 PolarHBondContact O-N 3.03Å; K22-T24 PolarHBondContact O-N 3.23Å |
| 23 | R | 80.8 | Confident | 72.7 | Confident | 236 Ų | 236 | 134.2 Ų | 134.2 | 89% | 0.891 | 66% | 0.664 | S | S | * | * | | | trans | -69.5 | 111.7 | 171.2 | -177.4 | 177.7 | 179.7 | 178.3 | -1.4 | 107.2 | | |
| 24 | T | 80 | Confident | 72.5 | Confident | 119 Ų | 119 | 135.3 Ų | 135.3 | 73% | 0.73 | 68% | 0.677 | S | S | * | * | | | trans | -82.6 | 118.5 | 168.4 | -52.7 | 0 | 0 | 0 | 0 | 107.5 | K22 T26 | K22-T24 PolarHBondContact O-N 3.23Å; T24-T26 PolarHBondContact O-N 3.18Å |
| 25 | E | 80.7 | Confident | 72 | Confident | 171 Ų | 171 | 134.4 Ų | 134.4 | 80% | 0.799 | 69% | 0.687 | S | S | * | * | | | trans | -78.5 | 106 | 169.7 | -169.1 | 169.4 | 119.9 | 0 | 0 | 107.9 | A27 | E25-A27 PolarHBondContact O-N 3.32Š|
| 26 | T | 74.9 | Confident | 71.6 | Confident | 126 Ų | 126 | 138.1 Ų | 138.1 | 77% | 0.773 | 70% | 0.704 | S | S | * | * | | | trans | -78.1 | 98.6 | 172.6 | -46.4 | 0 | 0 | 0 | 0 | 107.4 | T24 N28 | T24-T26 PolarHBondContact O-N 3.18Å; T26-N28 PolarHBondContact O-N 2.77Å |
| 27 | A | 81.6 | Confident | 71.1 | Confident | 80 Ų | 80 | 142.1 Ų | 142.1 | 66% | 0.661 | 72% | 0.72 | S | S | * | * | | | trans | -65 | 116.5 | 163.8 | 0 | 0 | 0 | 0 | 0 | 107 | E25 S29 | E25-A27 PolarHBondContact O-N 3.32Å; A27-S29 PolarHBondContact O-N 3.22Å |
| 28 | N | 71.6 | Confident | 70.6 | Confident | 148 Ų | 148 | 144.4 Ų | 144.4 | 79% | 0.791 | 74% | 0.735 | S | S | * | * | | | trans | -68.1 | 80.9 | 171.5 | -173.5 | 36 | 0 | 0 | 0 | 107.7 | T26 E30 | T26-N28 PolarHBondContact O-N 2.77Å; N28-E30 PolarHBondContact O-N 3.03Å; N28-E30 VanDerWaalsContact O-N 3.17Å |
| 29 | S | 73.7 | Confident | 70.1 | Confident | 102 Ų | 102 | 142 Ų | 142 | 71% | 0.713 | 74% | 0.739 | S | S | * | * | | | trans | -69.6 | 109.3 | 169.8 | -176.6 | 0 | 0 | 0 | 0 | 106.1 | A27 N31 | A27-S29 PolarHBondContact O-N 3.22Å; S29-N31 PolarHBondContact O-N 3.17Å |
| 30 | E | 75.1 | Confident | 69.7 | Low | 169 Ų | 169 | 140.7 Ų | 140.7 | 79% | 0.79 | 74% | 0.742 | S | S | * | * | | | trans | -52.7 | 117.7 | 168.3 | -67.7 | 179.6 | 134.1 | 0 | 0 | 107.5 | N28 A32 | N28-E30 PolarHBondContact O-N 3.03Å; N28-E30 VanDerWaalsContact O-N 3.17Å; E30-A32 PolarHBondContact O-N 2.97Å |
| 31 | N | 67.6 | Low | 68.7 | Low | 114 Ų | 114 | 139.9 Ų | 139.9 | 61% | 0.61 | 75% | 0.751 | S | S | * | * | | | trans | -61 | 105.3 | -178.6 | 173.2 | 16.1 | 0 | 0 | 0 | 108.6 | S29 N33 | S29-N31 PolarHBondContact O-N 3.17Å; N31-N33 PolarHBondContact O-N 3.2Å; N31-N33 PolarHBondContact OD1-ND2 2.9Å; N31-N33 VanDerWaalsContact OD1-N 3.17Å; N31-N33 PolarHBondContact OD1-N 3.17Å; N31-N33 WeakPolarHBondContact OD1-CB 3.26Å; N31-N33 VanDerWaalsContact OD1-CB 3.26Å |
| 32 | A | 63.4 | Low | 67.4 | Low | 84 Ų | 84 | 141 Ų | 141 | 69% | 0.694 | 79% | 0.785 | S | S | * | * | G | 310 helix | trans | -67 | 8.5 | 179.9 | 0 | 0 | 0 | 0 | 0 | 114.3 | E30 S34 | E30-A32 PolarHBondContact O-N 2.97Å; A32-S34 PolarHBondContact O-N 2.92Å |
| 33 | N | 63.3 | Low | 66.8 | Low | 122 Ų | 122 | 138.4 Ų | 138.4 | 65% | 0.652 | 78% | 0.782 | S | S | * | * | G | 310 helix | trans | -72.8 | 6.8 | 170.8 | -77.4 | -55.3 | 0 | 0 | 0 | 114.3 | N31 A35 | N31-N33 PolarHBondContact O-N 3.2Å; N31-N33 PolarHBondContact OD1-ND2 2.9Å; N31-N33 VanDerWaalsContact OD1-N 3.17Å; N31-N33 PolarHBondContact OD1-N 3.17Å; N31-N33 WeakPolarHBondContact OD1-CB 3.26Å; N31-N33 VanDerWaalsContact OD1-CB 3.26Å; N33-A35 PolarHBondContact O-N 3.45Å |
| 34 | S | 61.6 | Low | 66 | Low | 94 Ų | 94 | 133.2 Ų | 133.2 | 66% | 0.657 | 78% | 0.776 | S | S | * | * | G | 310 helix | trans | -79.5 | -1.8 | 170.8 | 64.7 | 0 | 0 | 0 | 0 | 113.9 | A32 | A32-S34 PolarHBondContact O-N 2.92Š|
| 35 | A | 59.3 | Low | 65.3 | Low | 82 Ų | 82 | 134 Ų | 134 | 68% | 0.678 | 78% | 0.779 | S | S | * | * | G | 310 helix | trans | -88.8 | -6.7 | -178 | 0 | 0 | 0 | 0 | 0 | 114.7 | N33 | N33-A35 PolarHBondContact O-N 3.45Š|
| 36 | L | 58.6 | Low | 64.4 | Low | 136 Ų | 136 | 131.8 Ų | 131.8 | 71% | 0.712 | 78% | 0.778 | S | S | * | * | S | Bend | trans | -104.9 | -4.3 | -177 | -124.1 | 161.7 | 0 | 0 | 0 | 114 | K38 | L36-K38 VanDerWaalsContact C-N 3.32Š|
| 37 | E | 57 | Low | 63.7 | Low | 178 Ų | 178 | 132.2 Ų | 132.2 | 83% | 0.832 | 78% | 0.778 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -84.6 | -4.9 | 176.3 | -157.5 | -178.7 | 151.3 | 0 | 0 | 113.2 | | |
| 38 | K | 59.3 | Low | 62.5 | Low | 199 Ų | 199 | 135.7 Ų | 135.7 | 87% | 0.865 | 79% | 0.786 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -104.8 | 9.8 | 176.9 | -63.5 | -167.1 | -172.9 | -67.8 | 0 | 114.2 | L36 | L36-K38 VanDerWaalsContact C-N 3.32Š|
| 39 | A | 61 | Low | 61.9 | Low | 83 Ų | 83 | 134.8 Ų | 134.8 | 69% | 0.686 | 79% | 0.785 | S | S | * | * | S | Bend | trans | -121.1 | 21.2 | 179.7 | 0 | 0 | 0 | 0 | 0 | 113.3 | | |
| 40 | Q | 60.3 | Low | 60.9 | Low | 180 Ų | 180 | 137.3 Ų | 137.3 | 84% | 0.841 | 79% | 0.791 | S | S | * | * | | | trans | -125.9 | 55 | 171.2 | -161.3 | 166.4 | 36.8 | 0 | 0 | 111 | | |
| 41 | V | 54.7 | Low | 59.8 | Low | 152 Ų | 152 | 134.7 Ų | 134.7 | 92% | 0.921 | 79% | 0.791 | S | S | * | * | | | trans | -139.4 | 88.5 | 153.8 | -169.9 | 0 | 0 | 0 | 0 | 106.3 | | |
| 42 | S | 51.3 | Low | 59.1 | Low | 192 Ų | 192 | 136.5 Ų | 136.5 | 100% | 1.343 | 81% | 0.807 | S | S | * | * | | | trans | -143.2 | 0 | 159.5 | -166.7 | 0 | 0 | 0 | 0 | 109.5 | | |