| 1 | M | 51.9 | Low | 54 | Low | 249 Ų | 249 | 151.9 Ų | 151.9 | 100% | 1.227 | 82% | 0.822 | S | S | * | * | | | | 0 | 111.1 | 0 | -70.8 | 173.4 | 170.2 | 0 | 0 | 107 | | |
| 2 | A | 55.9 | Low | 54.3 | Low | 93 Ų | 93 | 150.3 Ų | 150.3 | 77% | 0.769 | 81% | 0.808 | S | S | * | * | | | trans | -75.3 | 141.4 | -180 | 0 | 0 | 0 | 0 | 0 | 109.9 | L4 | A2-L4 PolarHBondContact O-N 3.2Š|
| 3 | P | 56.7 | Low | 55.4 | Low | 116 Ų | 116 | 144.2 Ų | 144.2 | 75% | 0.753 | 78% | 0.784 | S | S | * | * | | | trans | -71.9 | 116.4 | 178.1 | 29 | -29.8 | 0 | 0 | 0 | 108.9 | I5 | P3-I5 PolarHBondContact O-N 3.4Å; P3-I5 VanDerWaalsContact O-N 3.13Å |
| 4 | L | 55.4 | Low | 56.6 | Low | 156 Ų | 156 | 141.4 Ų | 141.4 | 82% | 0.817 | 78% | 0.777 | S | S | * | * | | | trans | -65 | 107 | 163.6 | -86.5 | 151.6 | 0 | 0 | 0 | 107.2 | A2 N6 | A2-L4 PolarHBondContact O-N 3.2Å; L4-N6 PolarHBondContact O-N 3.5Å |
| 5 | I | 61.4 | Low | 57.7 | Low | 148 Ų | 148 | 140.8 Ų | 140.8 | 76% | 0.759 | 77% | 0.771 | S | S | * | * | | | trans | -74 | 87.5 | 167.7 | -46.3 | 166.9 | 0 | 0 | 0 | 104.8 | P3 L7 | P3-I5 PolarHBondContact O-N 3.4Å; P3-I5 VanDerWaalsContact O-N 3.13Å; I5-L7 PolarHBondContact O-N 2.61Å |
| 6 | N | 52.2 | Low | 59 | Low | 104 Ų | 104 | 136.2 Ų | 136.2 | 56% | 0.556 | 75% | 0.748 | S | S | * | * | | | trans | -62.3 | 108 | 169.9 | -78.1 | -18 | 0 | 0 | 0 | 107.2 | L4 E8 | L4-N6 PolarHBondContact O-N 3.5Å; N6-E8 HydrophobicContact CB-CB 4.23Å; N6-E8 HydrophobicContact CB-CG 4.34Å; N6-E8 WeakPolarHBondContact CB-OE2 3.24Å; N6-E8 PolarHBondContact ND2-OE2 3.47Å; N6-E8 PolarHBondContact O-N 3.29Å |
| 7 | L | 55.7 | Low | 60.1 | Low | 172 Ų | 172 | 132.2 Ų | 132.2 | 90% | 0.901 | 73% | 0.729 | S | S | * | * | | | trans | -68.5 | 61.8 | 153.3 | -78.4 | 104.5 | 0 | 0 | 0 | 108.2 | I5 G9 | I5-L7 PolarHBondContact O-N 2.61Å; L7-G9 PolarHBondContact O-N 3.5Å |
| 8 | E | 47.7 | Very low | 61.4 | Low | 166 Ų | 166 | 129.6 Ų | 129.6 | 78% | 0.776 | 72% | 0.717 | S | S | * | * | | | trans | -78.5 | 91.4 | 164 | -104.5 | 168.1 | 102 | 0 | 0 | 106.6 | N6 | N6-E8 HydrophobicContact CB-CB 4.23Å; N6-E8 HydrophobicContact CB-CG 4.34Å; N6-E8 WeakPolarHBondContact CB-OE2 3.24Å; N6-E8 PolarHBondContact ND2-OE2 3.47Å; N6-E8 PolarHBondContact O-N 3.29Å |
| 9 | G | 48.9 | Very low | 62.7 | Low | 66 Ų | 66 | 126.6 Ų | 126.6 | 68% | 0.68 | 70% | 0.703 | S | S | * | * | S | Bend | trans | -168.5 | 67.9 | -178.3 | 0 | 0 | 0 | 0 | 0 | 111.2 | L7 | L7-G9 PolarHBondContact O-N 3.5Š|
| 10 | E | 52.8 | Low | 63.8 | Low | 188 Ų | 188 | 125.1 Ų | 125.1 | 88% | 0.879 | 69% | 0.693 | S | S | * | * | | | trans | 78.9 | 127.1 | 165.1 | -141.3 | 164.2 | 101.5 | 0 | 0 | 116.8 | M12 | E10-M12 VanDerWaalsContact C-N 3.27Å; E10-M12 PolarHBondContact O-N 3.34Å |
| 11 | K | 55.4 | Low | 64.9 | Low | 213 Ų | 213 | 122.4 Ų | 122.4 | 93% | 0.926 | 68% | 0.682 | S | S | * | * | | | trans | -65.6 | 73.3 | -175.9 | -61.4 | 169.4 | -179.8 | 171.6 | 0 | 111.5 | S13 | K11-S13 PolarHBondContact O-N 3.46Š|
| 12 | M | 57.2 | Low | 66.6 | Low | 133 Ų | 133 | 115.9 Ų | 115.9 | 66% | 0.655 | 65% | 0.65 | S | S | * | * | | | trans | -67.7 | 117.1 | 160.8 | -78.5 | -168 | -178.4 | 0 | 0 | 107.5 | E10 | E10-M12 VanDerWaalsContact C-N 3.27Å; E10-M12 PolarHBondContact O-N 3.34Å |
| 13 | S | 69.1 | Low | 68.2 | Low | 71 Ų | 71 | 115 Ų | 115 | 50% | 0.497 | 64% | 0.635 | S | S | . | * | | | trans | -53.5 | 135.3 | 174.3 | -75.1 | 0 | 0 | 0 | 0 | 108.3 | K11 L15 V16 T17 | K11-S13 PolarHBondContact O-N 3.46Å; S13-L15 PolarHBondContact O-N 3.42Å; S13-V16 WeakPolarHBondContact O-CA 3.39Å; S13-V16 WeakPolarHBondContact O-CB 3.31Å; S13-V16 PolarHBondContact O-N 3.32Å; S13-T17 PolarHBondContact O-N 3.39Å |
| 14 | P | 71.5 | Confident | 69.8 | Low | 105 Ų | 105 | 113.5 Ų | 113.5 | 68% | 0.682 | 62% | 0.623 | S | S | * | * | H | α-helix | trans | -53.6 | -27.9 | 179.1 | 20 | -32.1 | 0 | 0 | 0 | 111.8 | V16 T17 V18 | P14-V16 PolarHBondContact O-N 2.83Å; P14-T17 PolarHBondContact O-N 2.98Å; P14-V18 WeakPolarHBondContact O-CB 3.21Å; P14-V18 VanDerWaalsContact O-CG2 3.23Å; P14-V18 WeakPolarHBondContact O-CG2 3.2Å; P14-V18 PolarHBondContact O-N 3.34Å |
| 15 | L | 74 | Confident | 71.5 | Confident | 132 Ų | 132 | 110 Ų | 110 | 69% | 0.691 | 61% | 0.605 | S | S | * | * | H | α-helix | trans | -57.2 | -42.7 | 171.2 | -156.8 | 97.8 | 0 | 0 | 0 | 113.4 | S13 T19 | S13-L15 PolarHBondContact O-N 3.42Å; L15-T19 VanDerWaalsContact O-CB 3.29Å; L15-T19 WeakPolarHBondContact O-CB 3.2Å; L15-T19 PolarHBondContact O-N 3.39Å; L15-T19 PolarHBondContact O-OG1 3.01Å |
| 16 | V | 77.9 | Confident | 72.9 | Confident | 67 Ų | 67 | 106.7 Ų | 106.7 | 41% | 0.406 | 59% | 0.591 | S | S | . | * | H | α-helix | trans | -67.9 | -45.3 | -179.5 | 178.7 | 0 | 0 | 0 | 0 | 110 | S13 P14 V18 T19 L20 | S13-V16 WeakPolarHBondContact O-CA 3.39Å; S13-V16 WeakPolarHBondContact O-CB 3.31Å; S13-V16 PolarHBondContact O-N 3.32Å; P14-V16 PolarHBondContact O-N 2.83Å; V16-V18 PolarHBondContact O-N 2.75Å; V16-T19 PolarHBondContact O-N 2.85Å; V16-L20 HydrophobicContact CG1-CD1 4.11Å; V16-L20 HydrophobicContact CG1-CG 4.47Å; V16-L20 WeakPolarHBondContact O-CB 3.43Å; V16-L20 WeakPolarHBondContact O-CG 3.17Å; V16-L20 PolarHBondContact O-N 3.46Å |
| 17 | T | 78.5 | Confident | 74.8 | Confident | 69 Ų | 69 | 104.1 Ų | 104.1 | 42% | 0.423 | 59% | 0.585 | S | S | . | * | H | α-helix | trans | -61.1 | -46.9 | 176.5 | -50.8 | 0 | 0 | 0 | 0 | 111.3 | S13 P14 T19 L20 C21 | S13-T17 PolarHBondContact O-N 3.39Å; P14-T17 PolarHBondContact O-N 2.98Å; T17-T19 VanDerWaalsContact C-N 3.34Å; T17-T19 PolarHBondContact O-N 2.78Å; T17-L20 PolarHBondContact O-N 3.42Å; T17-C21 WeakPolarHBondContact O-CB 3.2Å; T17-C21 PolarHBondContact O-N 2.83Å; T17-C21 PolarHBondContact O-SG 3.41Å; T17-C21 VanDerWaalsContact O-SG 3.33Å |
| 18 | V | 83.1 | Confident | 76.4 | Confident | 85 Ų | 85 | 100.7 Ų | 100.7 | 52% | 0.515 | 57% | 0.566 | S | S | . | * | H | α-helix | trans | -62.4 | -42.3 | 177.8 | 172.1 | 0 | 0 | 0 | 0 | 111.1 | P14 V16 C21 M22 | P14-V18 WeakPolarHBondContact O-CB 3.21Å; P14-V18 VanDerWaalsContact O-CG2 3.23Å; P14-V18 WeakPolarHBondContact O-CG2 3.2Å; P14-V18 PolarHBondContact O-N 3.34Å; V16-V18 PolarHBondContact O-N 2.75Å; V18-C21 PolarHBondContact O-N 2.89Å; V18-M22 HydrophobicContact CG1-CG 4.41Å; V18-M22 WeakPolarHBondContact O-CB 3.32Å; V18-M22 VanDerWaalsContact O-CG 3.32Å; V18-M22 WeakPolarHBondContact O-CG 3.19Å; V18-M22 PolarHBondContact O-N 3.27Å |
| 19 | T | 85.8 | Confident | 78.5 | Confident | 73 Ų | 73 | 97.6 Ų | 97.6 | 45% | 0.448 | 55% | 0.554 | S | S | . | * | H | α-helix | trans | -63.9 | -45.4 | 178.3 | -55.6 | 0 | 0 | 0 | 0 | 111 | L15 V16 T17 C21 M22 T23 | L15-T19 VanDerWaalsContact O-CB 3.29Å; L15-T19 WeakPolarHBondContact O-CB 3.2Å; L15-T19 PolarHBondContact O-N 3.39Å; L15-T19 PolarHBondContact O-OG1 3.01Å; V16-T19 PolarHBondContact O-N 2.85Å; T17-T19 VanDerWaalsContact C-N 3.34Å; T17-T19 PolarHBondContact O-N 2.78Å; T19-C21 PolarHBondContact O-N 2.82Å; T19-M22 PolarHBondContact O-N 3.36Å; T19-T23 HydrophobicContact CG2-CG2 4.43Å; T19-T23 VanDerWaalsContact O-CG2 3.32Å; T19-T23 WeakPolarHBondContact O-CG2 3.32Å; T19-T23 PolarHBondContact O-N 3.44Å; T19-T23 PolarHBondContact O-OG1 2.85Å |
| 20 | L | 85.3 | Confident | 80.4 | Confident | 96 Ų | 96 | 99 Ų | 99 | 50% | 0.503 | 55% | 0.545 | S | S | . | . | H | α-helix | trans | -60.1 | -46.5 | 175.3 | -73.2 | 174.2 | 0 | 0 | 0 | 111.1 | V16 T17 M22 T23 V24 | V16-L20 HydrophobicContact CG1-CD1 4.11Å; V16-L20 HydrophobicContact CG1-CG 4.47Å; V16-L20 WeakPolarHBondContact O-CB 3.43Å; V16-L20 WeakPolarHBondContact O-CG 3.17Å; V16-L20 PolarHBondContact O-N 3.46Å; T17-L20 PolarHBondContact O-N 3.42Å; L20-M22 VanDerWaalsContact C-N 3.35Å; L20-M22 PolarHBondContact O-N 2.95Å; L20-T23 WeakPolarHBondContact CA-OG1 3.32Å; L20-T23 PolarHBondContact O-N 3.32Å; L20-T23 PolarHBondContact O-OG1 3.43Å; L20-V24 VanDerWaalsContact O-CG2 3.29Å; L20-V24 WeakPolarHBondContact O-CG2 3.44Å; L20-V24 PolarHBondContact O-N 3.19Å |
| 21 | C | 86.2 | Confident | 82 | Confident | 68 Ų | 68 | 94 Ų | 94 | 46% | 0.459 | 53% | 0.527 | S | S | . | . | H | α-helix | trans | -57.6 | -45.9 | 175.4 | -72.6 | 0 | 0 | 0 | 0 | 112.2 | T17 V18 T19 V24 I25 | T17-C21 WeakPolarHBondContact O-CB 3.2Å; T17-C21 PolarHBondContact O-N 2.83Å; T17-C21 PolarHBondContact O-SG 3.41Å; T17-C21 VanDerWaalsContact O-SG 3.33Å; V18-C21 PolarHBondContact O-N 2.89Å; T19-C21 PolarHBondContact O-N 2.82Å; C21-V24 PolarHBondContact O-N 2.92Å; C21-I25 WeakPolarHBondContact O-CD1 3.33Å; C21-I25 VanDerWaalsContact O-CG1 3.27Å; C21-I25 WeakPolarHBondContact O-CG1 3.31Å; C21-I25 PolarHBondContact O-N 3.34Å |
| 22 | M | 87.1 | Confident | 83.5 | Confident | 112 Ų | 112 | 88.1 Ų | 88.1 | 55% | 0.552 | 51% | 0.509 | S | S | * | . | H | α-helix | trans | -65.2 | -42.4 | 179.4 | -71.7 | -65.2 | 160.3 | 0 | 0 | 112.2 | V18 T19 L20 V24 I25 V26 | V18-M22 HydrophobicContact CG1-CG 4.41Å; V18-M22 WeakPolarHBondContact O-CB 3.32Å; V18-M22 VanDerWaalsContact O-CG 3.32Å; V18-M22 WeakPolarHBondContact O-CG 3.19Å; V18-M22 PolarHBondContact O-N 3.27Å; T19-M22 PolarHBondContact O-N 3.36Å; L20-M22 VanDerWaalsContact C-N 3.35Å; L20-M22 PolarHBondContact O-N 2.95Å; M22-V24 VanDerWaalsContact C-N 3.33Å; M22-V24 PolarHBondContact O-N 3.45Å; M22-I25 PolarHBondContact O-N 2.9Å; M22-I25 HydrophobicContact SD-CD1 4.5Å; M22-V26 VanDerWaalsContact O-CG2 3.32Å; M22-V26 WeakPolarHBondContact O-CG2 3.32Å; M22-V26 PolarHBondContact O-N 3.24Å |
| 23 | T | 89.7 | Confident | 84.8 | Confident | 76 Ų | 76 | 88.4 Ų | 88.4 | 47% | 0.466 | 51% | 0.507 | S | S | . | . | H | α-helix | trans | -62.4 | -39.8 | 176.7 | 57.5 | 0 | 0 | 0 | 0 | 112.3 | T19 L20 V26 A27 | T19-T23 HydrophobicContact CG2-CG2 4.43Å; T19-T23 VanDerWaalsContact O-CG2 3.32Å; T19-T23 WeakPolarHBondContact O-CG2 3.32Å; T19-T23 PolarHBondContact O-N 3.44Å; T19-T23 PolarHBondContact O-OG1 2.85Å; L20-T23 WeakPolarHBondContact CA-OG1 3.32Å; L20-T23 PolarHBondContact O-N 3.32Å; L20-T23 PolarHBondContact O-OG1 3.43Å; T23-V26 PolarHBondContact O-N 2.74Å; T23-A27 WeakPolarHBondContact O-CB 3.49Å; T23-A27 PolarHBondContact O-N 2.89Å |
| 24 | V | 91.3 | Very high | 85.3 | Confident | 83 Ų | 83 | 88.5 Ų | 88.5 | 50% | 0.503 | 51% | 0.507 | S | S | . | . | H | α-helix | trans | -63.4 | -45.6 | 175.3 | 172.9 | 0 | 0 | 0 | 0 | 110.9 | L20 C21 M22 V26 A27 I28 | L20-V24 VanDerWaalsContact O-CG2 3.29Å; L20-V24 WeakPolarHBondContact O-CG2 3.44Å; L20-V24 PolarHBondContact O-N 3.19Å; C21-V24 PolarHBondContact O-N 2.92Å; M22-V24 VanDerWaalsContact C-N 3.33Å; M22-V24 PolarHBondContact O-N 3.45Å; V24-V26 PolarHBondContact O-N 3.05Å; V24-A27 PolarHBondContact O-N 3.32Å; V24-I28 HydrophobicContact CG1-CD1 3.91Å; V24-I28 VanDerWaalsContact O-CG1 3.29Å; V24-I28 WeakPolarHBondContact O-CG1 3.49Å; V24-I28 PolarHBondContact O-N 3.28Å |
| 25 | I | 91.1 | Very high | 85.5 | Confident | 82 Ų | 82 | 86.3 Ų | 86.3 | 42% | 0.421 | 49% | 0.493 | S | S | . | . | H | α-helix | trans | -61 | -46.8 | 178 | -67.5 | 163.8 | 0 | 0 | 0 | 110.7 | C21 M22 A27 I28 I29 | C21-I25 WeakPolarHBondContact O-CD1 3.33Å; C21-I25 VanDerWaalsContact O-CG1 3.27Å; C21-I25 WeakPolarHBondContact O-CG1 3.31Å; C21-I25 PolarHBondContact O-N 3.34Å; M22-I25 PolarHBondContact O-N 2.9Å; M22-I25 HydrophobicContact SD-CD1 4.5Å; I25-A27 VanDerWaalsContact C-N 3.34Å; I25-A27 PolarHBondContact O-N 3.47Å; I25-I28 PolarHBondContact O-N 3.13Å; I25-I29 HydrophobicContact CG2-CD1 3.8Å; I25-I29 HydrophobicContact CG2-CG1 4.46Å; I25-I29 VanDerWaalsContact O-CG1 3.32Å; I25-I29 WeakPolarHBondContact O-CG1 3.27Å; I25-I29 PolarHBondContact O-N 2.94Å |
| 26 | V | 91.2 | Very high | 85.1 | Confident | 79 Ų | 79 | 83.2 Ų | 83.2 | 48% | 0.479 | 49% | 0.486 | S | S | . | . | H | α-helix | trans | -61.3 | -42.7 | 177.7 | 172 | 0 | 0 | 0 | 0 | 111.2 | M22 T23 V24 I28 I29 I30 | M22-V26 VanDerWaalsContact O-CG2 3.32Å; M22-V26 WeakPolarHBondContact O-CG2 3.32Å; M22-V26 PolarHBondContact O-N 3.24Å; T23-V26 PolarHBondContact O-N 2.74Å; V24-V26 PolarHBondContact O-N 3.05Å; V26-I28 VanDerWaalsContact C-N 3.34Å; V26-I28 PolarHBondContact O-N 2.83Å; V26-I29 PolarHBondContact O-N 3.44Å; V26-I30 HydrophobicContact CG1-CD1 3.73Å; V26-I30 HydrophobicContact CG1-CG1 4.34Å; V26-I30 VanDerWaalsContact O-CG1 3.32Å; V26-I30 WeakPolarHBondContact O-CG1 3.29Å; V26-I30 PolarHBondContact O-N 3.24Å |
| 27 | A | 90.7 | Very high | 84.4 | Confident | 51 Ų | 51 | 88.4 Ų | 88.4 | 42% | 0.421 | 50% | 0.504 | S | S | . | . | H | α-helix | trans | -61.8 | -40.8 | 176.8 | 0 | 0 | 0 | 0 | 0 | 112.3 | T23 V24 I25 T31 | T23-A27 WeakPolarHBondContact O-CB 3.49Å; T23-A27 PolarHBondContact O-N 2.89Å; V24-A27 PolarHBondContact O-N 3.32Å; I25-A27 VanDerWaalsContact C-N 3.34Å; I25-A27 PolarHBondContact O-N 3.47Å; A27-T31 VanDerWaalsContact O-CB 3.31Å; A27-T31 WeakPolarHBondContact O-CB 3.29Å; A27-T31 PolarHBondContact O-N 2.92Å; A27-T31 PolarHBondContact O-OG1 3.49Å |
| 28 | I | 90.9 | Very high | 83.4 | Confident | 99 Ų | 99 | 93.9 Ų | 93.9 | 51% | 0.508 | 52% | 0.522 | S | S | . | . | H | α-helix | trans | -63.2 | -47.4 | 174.9 | -66.9 | 164.8 | 0 | 0 | 0 | 110.2 | V24 I25 V26 I30 T31 V32 | V24-I28 HydrophobicContact CG1-CD1 3.91Å; V24-I28 VanDerWaalsContact O-CG1 3.29Å; V24-I28 WeakPolarHBondContact O-CG1 3.49Å; V24-I28 PolarHBondContact O-N 3.28Å; I25-I28 PolarHBondContact O-N 3.13Å; V26-I28 VanDerWaalsContact C-N 3.34Å; V26-I28 PolarHBondContact O-N 2.83Å; I28-I30 PolarHBondContact O-N 2.98Å; I28-T31 PolarHBondContact O-N 3.29Å; I28-V32 HydrophobicContact CG2-CG2 4.31Å; I28-V32 WeakPolarHBondContact O-CG2 3.36Å; I28-V32 PolarHBondContact O-N 3.02Å |
| 29 | I | 90.9 | Very high | 82.1 | Confident | 101 Ų | 101 | 97.8 Ų | 97.8 | 52% | 0.518 | 53% | 0.532 | S | S | . | . | H | α-helix | trans | -60 | -48 | 179.5 | -67.5 | 166.8 | 0 | 0 | 0 | 110.7 | I25 V26 T31 V32 F33 | I25-I29 HydrophobicContact CG2-CD1 3.8Å; I25-I29 HydrophobicContact CG2-CG1 4.46Å; I25-I29 VanDerWaalsContact O-CG1 3.32Å; I25-I29 WeakPolarHBondContact O-CG1 3.27Å; I25-I29 PolarHBondContact O-N 2.94Å; V26-I29 PolarHBondContact O-N 3.44Å; I29-T31 VanDerWaalsContact C-N 3.31Å; I29-T31 PolarHBondContact O-N 3.44Å; I29-V32 PolarHBondContact O-N 3.38Å; I29-F33 VanDerWaalsContact O-CB 3.31Å; I29-F33 WeakPolarHBondContact O-CB 3.46Å; I29-F33 PolarHBondContact O-N 2.72Å |
| 30 | I | 88.5 | Confident | 80.4 | Confident | 96 Ų | 96 | 98.1 Ų | 98.1 | 49% | 0.492 | 55% | 0.55 | S | S | . | . | H | α-helix | trans | -60.8 | -42.9 | 176.9 | -67.4 | 168.9 | 0 | 0 | 0 | 110.3 | V26 I28 F33 C34 | V26-I30 HydrophobicContact CG1-CD1 3.73Å; V26-I30 HydrophobicContact CG1-CG1 4.34Å; V26-I30 VanDerWaalsContact O-CG1 3.32Å; V26-I30 WeakPolarHBondContact O-CG1 3.29Å; V26-I30 PolarHBondContact O-N 3.24Å; I28-I30 PolarHBondContact O-N 2.98Å; I30-F33 PolarHBondContact O-N 3.39Å; I30-C34 WeakPolarHBondContact O-CB 3.32Å; I30-C34 PolarHBondContact O-N 2.9Å; I30-C34 PolarHBondContact O-SG 3.38Å; I30-C34 VanDerWaalsContact O-SG 3.34Å |
| 31 | T | 87.4 | Confident | 78.8 | Confident | 82 Ų | 82 | 96.1 Ų | 96.1 | 50% | 0.503 | 55% | 0.552 | S | S | . | * | H | α-helix | trans | -62.7 | -45.5 | 179 | -59.4 | 0 | 0 | 0 | 0 | 111.2 | A27 I28 I29 C35 | A27-T31 VanDerWaalsContact O-CB 3.31Å; A27-T31 WeakPolarHBondContact O-CB 3.29Å; A27-T31 PolarHBondContact O-N 2.92Å; A27-T31 PolarHBondContact O-OG1 3.49Å; I28-T31 PolarHBondContact O-N 3.29Å; I29-T31 VanDerWaalsContact C-N 3.31Å; I29-T31 PolarHBondContact O-N 3.44Å; T31-C35 WeakPolarHBondContact O-CB 3.45Å; T31-C35 PolarHBondContact O-N 3.26Å; T31-C35 PolarHBondContact O-SG 3.3Å |
| 32 | V | 86.7 | Confident | 77.1 | Confident | 91 Ų | 91 | 101.2 Ų | 101.2 | 55% | 0.552 | 57% | 0.566 | S | S | * | * | H | α-helix | trans | -63.6 | -43.9 | 176.3 | 172.8 | 0 | 0 | 0 | 0 | 110.5 | I28 I29 C35 A36 | I28-V32 HydrophobicContact CG2-CG2 4.31Å; I28-V32 WeakPolarHBondContact O-CG2 3.36Å; I28-V32 PolarHBondContact O-N 3.02Å; I29-V32 PolarHBondContact O-N 3.38Å; V32-C35 PolarHBondContact O-N 2.66Å; V32-A36 WeakPolarHBondContact O-CB 3.46Å; V32-A36 PolarHBondContact O-N 3.45Å |
| 33 | F | 83.7 | Confident | 75.6 | Confident | 139 Ų | 139 | 100.9 Ų | 100.9 | 61% | 0.61 | 58% | 0.581 | S | S | * | * | H | α-helix | trans | -68.1 | -41.9 | -179.7 | -157.4 | -96 | 0 | 0 | 0 | 112.1 | I29 I30 A36 K37 | I29-F33 VanDerWaalsContact O-CB 3.31Å; I29-F33 WeakPolarHBondContact O-CB 3.46Å; I29-F33 PolarHBondContact O-N 2.72Å; I30-F33 PolarHBondContact O-N 3.39Å; F33-A36 PolarHBondContact O-N 3.24Å; F33-K37 WeakPolarHBondContact O-CB 3.41Å; F33-K37 PolarHBondContact O-N 2.88Å |
| 34 | C | 80.5 | Confident | 73.8 | Confident | 73 Ų | 73 | 105 Ų | 105 | 49% | 0.493 | 59% | 0.593 | S | S | . | * | H | α-helix | trans | -65.3 | -40.5 | 173.9 | -77.6 | 0 | 0 | 0 | 0 | 111.8 | I30 K38 | I30-C34 WeakPolarHBondContact O-CB 3.32Å; I30-C34 PolarHBondContact O-N 2.9Å; I30-C34 PolarHBondContact O-SG 3.38Å; I30-C34 VanDerWaalsContact O-SG 3.34Å; C34-K38 WeakPolarHBondContact O-CB 3.23Å; C34-K38 PolarHBondContact O-N 3.04Å |
| 35 | C | 74.5 | Confident | 71.9 | Confident | 59 Ų | 59 | 108.8 Ų | 108.8 | 40% | 0.399 | 61% | 0.611 | S | S | . | * | H | α-helix | trans | -68.7 | -41.1 | 174.9 | -72 | 0 | 0 | 0 | 0 | 111.6 | T31 V32 K38 K39 | T31-C35 WeakPolarHBondContact O-CB 3.45Å; T31-C35 PolarHBondContact O-N 3.26Å; T31-C35 PolarHBondContact O-SG 3.3Å; V32-C35 PolarHBondContact O-N 2.66Å; C35-K38 PolarHBondContact O-N 3.35Å; C35-K39 WeakPolarHBondContact O-CB 3.49Å; C35-K39 WeakPolarHBondContact O-CG 3.29Å; C35-K39 PolarHBondContact O-N 2.89Å |
| 36 | A | 65.7 | Low | 70 | Confident | 66 Ų | 66 | 112.6 Ų | 112.6 | 55% | 0.545 | 62% | 0.624 | S | S | . | * | H | α-helix | trans | -64.6 | -43.3 | 176.5 | 0 | 0 | 0 | 0 | 0 | 110.9 | V32 F33 K38 K39 | V32-A36 WeakPolarHBondContact O-CB 3.46Å; V32-A36 PolarHBondContact O-N 3.45Å; F33-A36 PolarHBondContact O-N 3.24Å; A36-K38 VanDerWaalsContact C-N 3.31Å; A36-K38 PolarHBondContact O-N 3.49Å; A36-K39 PolarHBondContact O-N 2.8Å |
| 37 | K | 63.7 | Low | 67.7 | Low | 177 Ų | 177 | 118.9 Ų | 118.9 | 77% | 0.77 | 65% | 0.645 | S | S | * | * | H | α-helix | trans | -69.9 | -25.5 | 177.6 | -160.1 | 172 | 179.8 | 170.7 | 0 | 112.8 | F33 | F33-K37 WeakPolarHBondContact O-CB 3.41Å; F33-K37 PolarHBondContact O-N 2.88Å |
| 38 | K | 58.3 | Low | 65.8 | Low | 183 Ų | 183 | 122.9 Ų | 122.9 | 80% | 0.796 | 66% | 0.655 | S | S | * | * | H | α-helix | trans | -90 | -13.9 | 171.9 | -91.5 | -172.1 | 170.7 | -179.2 | 0 | 115.2 | C34 C35 A36 G40 G41 | C34-K38 WeakPolarHBondContact O-CB 3.23Å; C34-K38 PolarHBondContact O-N 3.04Å; C35-K38 PolarHBondContact O-N 3.35Å; A36-K38 VanDerWaalsContact C-N 3.31Å; A36-K38 PolarHBondContact O-N 3.49Å; K38-G40 PolarHBondContact O-N 3.43Å; K38-G41 PolarHBondContact O-N 2.96Å |
| 39 | K | 54.7 | Low | 63.3 | Low | 168 Ų | 168 | 122.1 Ų | 122.1 | 73% | 0.73 | 67% | 0.671 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.4 | 12.3 | -176 | -80.7 | -176.4 | 177.7 | -172.9 | 0 | 115.7 | C35 A36 G41 | C35-K39 WeakPolarHBondContact O-CB 3.49Å; C35-K39 WeakPolarHBondContact O-CG 3.29Å; C35-K39 PolarHBondContact O-N 2.89Å; A36-K39 PolarHBondContact O-N 2.8Å; K39-G41 PolarHBondContact O-N 3.26Å |
| 40 | G | 51.3 | Low | 61.1 | Low | 80 Ų | 80 | 127 Ų | 127 | 83% | 0.825 | 69% | 0.689 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67 | -9.7 | 155.7 | 0 | 0 | 0 | 0 | 0 | 113.6 | K38 | K38-G40 PolarHBondContact O-N 3.43Š|
| 41 | G | 50.3 | Low | 58.6 | Low | 54 Ų | 54 | 126.4 Ų | 126.4 | 56% | 0.557 | 71% | 0.706 | S | S | * | * | S | Bend | trans | -100.1 | 94.8 | 175.1 | 0 | 0 | 0 | 0 | 0 | 112.3 | K38 K39 A43 | K38-G41 PolarHBondContact O-N 2.96Å; K39-G41 PolarHBondContact O-N 3.26Å; G41-A43 PolarHBondContact O-N 3.34Å |
| 42 | K | 51.9 | Low | 56.2 | Low | 174 Ų | 174 | 126.2 Ų | 126.2 | 76% | 0.757 | 72% | 0.72 | S | S | * | * | | | trans | 29.1 | 86.6 | 152.7 | -61.8 | -178.8 | -177.3 | 176 | 0 | 115.3 | K44 | K42-K44 HydrophobicContact CB-CG 4.39Å; K42-K44 PolarHBondContact O-N 3.5Å |
| 43 | A | 54.9 | Low | 54.4 | Low | 105 Ų | 105 | 127 Ų | 127 | 87% | 0.868 | 73% | 0.73 | S | S | * | * | | | trans | -66.2 | 78.9 | 146.8 | 0 | 0 | 0 | 0 | 0 | 107.3 | G41 D45 | G41-A43 PolarHBondContact O-N 3.34Å; A43-D45 PolarHBondContact O-N 3.33Å |
| 44 | K | 52.6 | Low | 52.5 | Low | 164 Ų | 164 | 125.9 Ų | 125.9 | 71% | 0.713 | 75% | 0.746 | S | S | * | * | | | trans | -71.2 | 114.4 | 160.9 | -88.3 | -173 | 173.5 | -172.8 | 0 | 105.9 | K42 K46 | K42-K44 HydrophobicContact CB-CG 4.39Å; K42-K44 PolarHBondContact O-N 3.5Å; K44-K46 PolarHBondContact O-N 2.91Å |
| 45 | D | 50.1 | Low | 51 | Low | 162 Ų | 162 | 131.6 Ų | 131.6 | 87% | 0.866 | 76% | 0.762 | S | S | * | * | | | trans | -34.7 | 110 | 148.3 | -78.2 | -87.6 | 0 | 0 | 0 | 110.3 | A43 | A43-D45 PolarHBondContact O-N 3.33Š|
| 46 | K | 50.6 | Low | 49.4 | Very low | 162 Ų | 162 | 138.4 Ų | 138.4 | 70% | 0.704 | 79% | 0.785 | S | S | * | * | | | trans | -124.1 | 91.2 | 157.5 | -99.2 | -166.8 | 165.6 | -150.5 | 0 | 107.3 | K44 E48 | K44-K46 PolarHBondContact O-N 2.91Å; K46-E48 VanDerWaalsContact C-N 3.28Å; K46-E48 WeakPolarHBondContact CD-OE2 3.49Å; K46-E48 WeakPolarHBondContact CE-OE2 3.35Å; K46-E48 IonicContact NZ-OE2 2.74Å; K46-E48 PolarHBondContact NZ-OE2 3.46Å; K46-E48 PolarHBondContact O-N 2.76Å |
| 47 | K | 44.3 | Very low | 48.6 | Very low | 210 Ų | 210 | 140.9 Ų | 140.9 | 91% | 0.913 | 80% | 0.798 | S | S | * | * | | | trans | -57.9 | 94.8 | 148.5 | -174.7 | -175.7 | -174 | -178.5 | 0 | 107.5 | | |
| 48 | E | 49.8 | Very low | 47.6 | Very low | 136 Ų | 136 | 140 Ų | 140 | 64% | 0.636 | 80% | 0.802 | S | S | * | * | | | trans | -134.2 | 97.3 | 162 | -75 | -165.9 | 103.6 | 0 | 0 | 108.2 | K46 K50 | K46-E48 VanDerWaalsContact C-N 3.28Å; K46-E48 WeakPolarHBondContact CD-OE2 3.49Å; K46-E48 WeakPolarHBondContact CE-OE2 3.35Å; K46-E48 IonicContact NZ-OE2 2.74Å; K46-E48 PolarHBondContact NZ-OE2 3.46Å; K46-E48 PolarHBondContact O-N 2.76Å; E48-K50 PolarHBondContact O-N 2.96Å |
| 49 | G | 39.6 | Very low | 47.2 | Very low | 82 Ų | 82 | 139.9 Ų | 139.9 | 85% | 0.845 | 80% | 0.802 | S | S | * | * | | | trans | -58.6 | 127.3 | 159.2 | 0 | 0 | 0 | 0 | 0 | 108.7 | | |
| 50 | K | 43.5 | Very low | 46.9 | Very low | 205 Ų | 205 | 137.8 Ų | 137.8 | 89% | 0.891 | 80% | 0.795 | S | S | * | * | | | trans | -129.4 | 102.5 | 165.1 | -130.7 | 179 | -176.8 | -177.3 | 0 | 107.1 | E48 | E48-K50 PolarHBondContact O-N 2.96Š|
| 51 | G | 36.8 | Very low | 46.3 | Very low | 83 Ų | 83 | 143 Ų | 143 | 86% | 0.856 | 79% | 0.794 | S | S | * | * | | | trans | -58.9 | 155.6 | 164.6 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 52 | G | 37.5 | Very low | 46.3 | Very low | 77 Ų | 77 | 144.3 Ų | 144.3 | 79% | 0.794 | 81% | 0.808 | S | S | * | * | | | trans | 148.9 | 110.1 | 176.8 | 0 | 0 | 0 | 0 | 0 | 108 | | |
| 53 | S | 47.3 | Very low | 46.1 | Very low | 109 Ų | 109 | 145.6 Ų | 145.6 | 76% | 0.762 | 81% | 0.813 | S | S | * | * | | | cis | -159.5 | 123.7 | 13.8 | 42.1 | 0 | 0 | 0 | 0 | 107.8 | K55 | S53-K55 PolarHBondContact O-N 3.44Š|
| 54 | A | 45.1 | Very low | 45.6 | Very low | 114 Ų | 114 | 145.5 Ų | 145.5 | 94% | 0.942 | 81% | 0.812 | S | S | * | * | | | trans | -65.9 | 108.2 | 163.3 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |
| 55 | K | 48.4 | Very low | 45.6 | Very low | 194 Ų | 194 | 143.6 Ų | 143.6 | 84% | 0.843 | 82% | 0.815 | S | S | * | * | | | trans | -128.3 | 107.1 | 168.6 | -140.6 | 177 | -175.5 | -178.9 | 0 | 109 | S53 | S53-K55 PolarHBondContact O-N 3.44Š|
| 56 | K | 40.7 | Very low | 45.3 | Very low | 202 Ų | 202 | 142.9 Ų | 142.9 | 88% | 0.878 | 81% | 0.811 | S | S | * | * | | | trans | -45.6 | 135.3 | 173.4 | -64 | 177.5 | 174.6 | -177 | 0 | 111.4 | | |
| 57 | S | 48.1 | Very low | 45.4 | Very low | 117 Ų | 117 | 144.3 Ų | 144.3 | 82% | 0.818 | 82% | 0.817 | S | S | * | * | | | trans | -156.6 | 94.7 | 139.7 | 36.3 | 0 | 0 | 0 | 0 | 109.4 | K59 | S57-K59 PolarHBondContact O-N 3.13Š|
| 58 | D | 43.4 | Very low | 45.3 | Very low | 160 Ų | 160 | 138.2 Ų | 138.2 | 86% | 0.856 | 81% | 0.806 | S | S | * | * | | | trans | -53.6 | 121.7 | 150.4 | -90 | -88.1 | 0 | 0 | 0 | 108.9 | | |
| 59 | K | 49.5 | Very low | 45.7 | Very low | 180 Ų | 180 | 137.8 Ų | 137.8 | 78% | 0.783 | 82% | 0.815 | S | S | * | * | | | trans | -172.1 | 113.3 | 139.3 | -112.2 | 175.4 | 172.1 | 175.3 | 0 | 112.3 | S57 | S57-K59 PolarHBondContact O-N 3.13Š|
| 60 | E | 48.7 | Very low | 46.1 | Very low | 124 Ų | 124 | 137.2 Ų | 137.2 | 58% | 0.579 | 81% | 0.809 | S | S | * | * | | | trans | 78.1 | 115.5 | 134.9 | -76.8 | -177.9 | 99 | 0 | 0 | 121.2 | | |
| 61 | K | 39.9 | Very low | 46 | Very low | 189 Ų | 189 | 132.8 Ų | 132.8 | 82% | 0.822 | 81% | 0.811 | S | S | * | * | | | | 79.1 | 100 | 128.2 | -71.1 | 171.8 | 174.9 | 158.4 | 0 | 118.3 | | |
| 62 | G | 49.1 | Very low | 46.7 | Very low | 81 Ų | 81 | 133.6 Ų | 133.6 | 84% | 0.835 | 81% | 0.809 | S | S | * | * | | | trans | -173.9 | 113.5 | 155 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 63 | K | 48 | Very low | 47.2 | Very low | 202 Ų | 202 | 139.9 Ų | 139.9 | 88% | 0.878 | 82% | 0.815 | S | S | * | * | | | trans | -58.7 | 133.8 | -166 | -67.3 | 174.3 | 174.2 | -175.9 | 0 | 113.9 | T65 | K63-T65 PolarHBondContact O-N 3.2Š|
| 64 | A | 44.1 | Very low | 46.8 | Very low | 102 Ų | 102 | 138 Ų | 138 | 84% | 0.843 | 81% | 0.812 | S | S | * | * | | | trans | -62.8 | 122 | 159.6 | 0 | 0 | 0 | 0 | 0 | 109.9 | | |
| 65 | T | 53 | Low | 47.2 | Very low | 125 Ų | 125 | 142 Ų | 142 | 77% | 0.767 | 81% | 0.808 | S | S | * | * | | | trans | -122.6 | 88.9 | 156 | 52.4 | 0 | 0 | 0 | 0 | 107.7 | K63 K67 | K63-T65 PolarHBondContact O-N 3.2Å; T65-K67 PolarHBondContact O-N 2.77Å |
| 66 | D | 43.6 | Very low | 47.2 | Very low | 147 Ų | 147 | 140.2 Ų | 140.2 | 79% | 0.786 | 81% | 0.808 | S | S | * | * | | | trans | -60.8 | 121.2 | 160.8 | -175.1 | 74.7 | 0 | 0 | 0 | 108.3 | | |
| 67 | K | 52.8 | Low | 47.6 | Very low | 192 Ų | 192 | 138 Ų | 138 | 84% | 0.835 | 80% | 0.804 | S | S | * | * | | | trans | -132.6 | 92.6 | 165.2 | -81.3 | -164.1 | 177.9 | -178.8 | 0 | 107.7 | T65 | T65-K67 PolarHBondContact O-N 2.77Š|
| 68 | A | 43.3 | Very low | 47.8 | Very low | 81 Ų | 81 | 139.8 Ų | 139.8 | 67% | 0.669 | 81% | 0.805 | S | S | * | * | P | Polyproline II helix | trans | -57.9 | 135.7 | 163.8 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 69 | P | 56.3 | Low | 48.1 | Very low | 127 Ų | 127 | 137.2 Ų | 137.2 | 83% | 0.825 | 80% | 0.795 | S | S | * | * | P | Polyproline II helix | trans | -92.1 | 118 | 150.7 | 28.3 | -17.6 | 0 | 0 | 0 | 108.5 | | |
| 70 | G | 48.6 | Very low | 48.2 | Very low | 71 Ų | 71 | 134.4 Ų | 134.4 | 73% | 0.732 | 80% | 0.795 | S | S | * | * | P | Polyproline II helix | trans | -65.4 | 156.2 | -173.1 | 0 | 0 | 0 | 0 | 0 | 115.1 | A72 | G70-A72 PolarHBondContact O-N 3.18Š|
| 71 | A | 41.3 | Very low | 48.2 | Very low | 112 Ų | 112 | 133.2 Ų | 133.2 | 93% | 0.926 | 80% | 0.8 | S | S | * | * | P | Polyproline II helix | trans | -61.6 | 120.3 | 168.2 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 72 | A | 52.9 | Low | 48.8 | Very low | 99 Ų | 99 | 129.8 Ų | 129.8 | 82% | 0.818 | 80% | 0.8 | S | S | * | * | | | trans | -137.5 | 129.2 | 163.5 | 0 | 0 | 0 | 0 | 0 | 109.9 | G70 | G70-A72 PolarHBondContact O-N 3.18Š|
| 73 | K | 47.3 | Very low | 48.6 | Very low | 210 Ų | 210 | 134.2 Ų | 134.2 | 91% | 0.913 | 80% | 0.799 | S | S | * | * | | | trans | -71.5 | 145.3 | -166.3 | -63.5 | 170.8 | 172.8 | 176.7 | 0 | 112.7 | | |
| 74 | G | 38.5 | Very low | 48.6 | Very low | 68 Ų | 68 | 134.9 Ų | 134.9 | 70% | 0.701 | 80% | 0.802 | S | S | * | * | | | trans | 69.8 | 116.1 | 132.8 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 75 | K | 53.3 | Low | 49.1 | Very low | 198 Ų | 198 | 134.5 Ų | 134.5 | 86% | 0.861 | 80% | 0.799 | S | S | * | * | | | | -170.4 | 124.4 | 115.3 | -98.2 | 169.5 | -171.5 | -164.3 | 0 | 109.8 | | |
| 76 | D | 48.1 | Very low | 49.2 | Very low | 158 Ų | 158 | 138.3 Ų | 138.3 | 85% | 0.845 | 81% | 0.805 | S | S | * | * | | | trans | -12.8 | 120.3 | 165.9 | -60.7 | -97.2 | 0 | 0 | 0 | 116.7 | | |
| 77 | I | 50.6 | Low | 49.5 | Very low | 154 Ų | 154 | 141.7 Ų | 141.7 | 79% | 0.79 | 81% | 0.812 | S | S | * | * | | | trans | -123.3 | 102 | 150.8 | -60.6 | 179.3 | 0 | 0 | 0 | 106.7 | T79 | I77-T79 PolarHBondContact O-N 2.84Å; I77-T79 PolarHBondContact O-OG1 3.22Å |
| 78 | D | 52 | Low | 49.8 | Very low | 156 Ų | 156 | 136 Ų | 136 | 83% | 0.834 | 81% | 0.809 | S | S | * | * | | | trans | -48.1 | 114.8 | 169.1 | -151.6 | -69.7 | 0 | 0 | 0 | 109.5 | | |
| 79 | T | 50.1 | Low | 50 | Low | 105 Ų | 105 | 139.4 Ų | 139.4 | 64% | 0.644 | 82% | 0.816 | S | S | * | * | | | trans | -104.5 | 120.4 | -179.2 | -50 | 0 | 0 | 0 | 0 | 107.6 | I77 S81 | I77-T79 PolarHBondContact O-N 2.84Å; I77-T79 PolarHBondContact O-OG1 3.22Å; T79-S81 PolarHBondContact O-N 2.96Å |
| 80 | P | 51.8 | Low | 50.1 | Low | 121 Ų | 121 | 141.8 Ų | 141.8 | 79% | 0.786 | 82% | 0.816 | S | S | * | * | | | trans | -75.4 | 76.7 | 167.1 | 31.2 | -31.6 | 0 | 0 | 0 | 108.7 | S82 | P80-S82 PolarHBondContact O-N 3.02Š|
| 81 | S | 47.9 | Very low | 50.2 | Low | 100 Ų | 100 | 148 Ų | 148 | 70% | 0.699 | 82% | 0.823 | S | S | * | * | | | trans | -88.2 | 97.6 | 170.8 | -171.6 | 0 | 0 | 0 | 0 | 108.8 | T79 E83 | T79-S81 PolarHBondContact O-N 2.96Å; S81-E83 PolarHBondContact O-N 3.24Å |
| 82 | S | 51.3 | Low | 51.1 | Low | 116 Ų | 116 | 148.1 Ų | 148.1 | 81% | 0.811 | 82% | 0.817 | S | S | * | * | | | trans | -95.3 | 67.1 | 174.2 | 34.6 | 0 | 0 | 0 | 0 | 109.5 | P80 | P80-S82 PolarHBondContact O-N 3.02Š|
| 83 | E | 46.1 | Very low | 51.2 | Low | 174 Ų | 174 | 147.7 Ų | 147.7 | 81% | 0.813 | 81% | 0.813 | S | S | * | * | | | trans | -157 | 68.9 | 172.3 | -150.4 | 171.1 | 102 | 0 | 0 | 113.7 | S81 | S81-E83 PolarHBondContact O-N 3.24Š|
| 84 | K | 48 | Very low | 51.5 | Low | 216 Ų | 216 | 143.1 Ų | 143.1 | 94% | 0.939 | 81% | 0.807 | S | S | * | * | | | trans | -153.9 | 88.6 | 153 | -73.7 | -158.5 | -179.3 | 174.2 | 0 | 111.4 | | |
| 85 | A | 54.4 | Low | 52 | Low | 95 Ų | 95 | 147.2 Ų | 147.2 | 79% | 0.785 | 82% | 0.818 | S | S | * | * | | | trans | -137.7 | 97.3 | 158.4 | 0 | 0 | 0 | 0 | 0 | 107.5 | | |
| 86 | K | 54.9 | Low | 51.8 | Low | 205 Ų | 205 | 143.1 Ų | 143.1 | 89% | 0.891 | 81% | 0.814 | S | S | * | * | | | | 76.6 | 109.6 | 93.7 | -152.3 | 178.2 | -170.4 | -176.8 | 0 | 111.5 | | |
| 87 | K | 51.1 | Low | 52.2 | Low | 217 Ų | 217 | 140.6 Ų | 140.6 | 94% | 0.943 | 81% | 0.809 | S | S | * | * | | | trans | -10.7 | 119.4 | 165.5 | -68.1 | 177.2 | 174.9 | -179.6 | 0 | 114.7 | | |
| 88 | G | 57.3 | Low | 52.1 | Low | 73 Ų | 73 | 144.9 Ų | 144.9 | 75% | 0.753 | 82% | 0.816 | S | S | * | * | | | trans | -153.3 | 114.5 | 167.6 | 0 | 0 | 0 | 0 | 0 | 109.2 | E90 | G88-E90 PolarHBondContact O-N 3.37Š|
| 89 | D | 47.6 | Very low | 52 | Low | 153 Ų | 153 | 143.5 Ų | 143.5 | 82% | 0.818 | 81% | 0.812 | S | S | * | * | | | trans | -76 | 109.4 | -179 | -148.2 | -80.8 | 0 | 0 | 0 | 108.4 | | |
| 90 | E | 59.8 | Low | 52.1 | Low | 177 Ų | 177 | 143.6 Ų | 143.6 | 83% | 0.827 | 82% | 0.818 | S | S | * | * | | | trans | -136 | 89.8 | 170.2 | -70.1 | -164 | 116.6 | 0 | 0 | 110.8 | G88 S92 | G88-E90 PolarHBondContact O-N 3.37Å; E90-S92 PolarHBondContact O-N 2.84Å |
| 91 | K | 49.6 | Very low | 51.8 | Low | 202 Ų | 202 | 146.2 Ų | 146.2 | 88% | 0.878 | 83% | 0.825 | S | S | * | * | | | trans | -57.4 | 108.6 | 149.7 | -75.9 | 174.4 | 177.4 | 171.1 | 0 | 107.9 | | |
| 92 | S | 61.2 | Low | 52 | Low | 114 Ų | 114 | 144.9 Ų | 144.9 | 80% | 0.797 | 83% | 0.827 | S | S | * | * | | | trans | -122 | 125.2 | 162.2 | -86 | 0 | 0 | 0 | 0 | 110.1 | E90 | E90-S92 PolarHBondContact O-N 2.84Š|
| 93 | A | 54.2 | Low | 51.9 | Low | 89 Ų | 89 | 148.3 Ų | 148.3 | 74% | 0.736 | 83% | 0.83 | S | S | * | * | | | trans | -85.9 | 149.7 | -170 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 94 | S | 53.4 | Low | 52.2 | Low | 114 Ų | 114 | 145.5 Ų | 145.5 | 80% | 0.797 | 83% | 0.83 | S | S | * | * | | | trans | 63.4 | 113.5 | 142.4 | -51.7 | 0 | 0 | 0 | 0 | 118.9 | | |
| 95 | V | 49.9 | Very low | 52.5 | Low | 155 Ų | 155 | 145.6 Ų | 145.6 | 94% | 0.939 | 83% | 0.831 | S | S | * | * | | | trans | -133.2 | 115.6 | 135.1 | -122.8 | 0 | 0 | 0 | 0 | 109.5 | | |
| 96 | S | 49.5 | Very low | 52.7 | Low | 111 Ų | 111 | 148.3 Ų | 148.3 | 78% | 0.776 | 83% | 0.832 | S | S | * | * | | | trans | -76.7 | 133.4 | 173.6 | 175.7 | 0 | 0 | 0 | 0 | 109.8 | | |
| 97 | S | 55.1 | Low | 52.7 | Low | 106 Ų | 106 | 143.4 Ų | 143.4 | 74% | 0.741 | 83% | 0.829 | S | S | * | * | | | trans | -156.4 | 123.7 | 143.5 | 48.1 | 0 | 0 | 0 | 0 | 110 | | |
| 98 | R | 49.1 | Very low | 52.7 | Low | 244 Ų | 244 | 136.2 Ų | 136.2 | 92% | 0.921 | 82% | 0.817 | S | S | * | * | | | trans | -65.7 | 128.4 | 173.5 | -66.7 | 174.1 | 175.2 | -176.4 | -3.4 | 108.5 | | |
| 99 | V | 50.6 | Low | 52.5 | Low | 126 Ų | 126 | 142.1 Ų | 142.1 | 76% | 0.764 | 82% | 0.822 | S | S | * | * | | | trans | -127.9 | 104.1 | 163.6 | -167.6 | 0 | 0 | 0 | 0 | 108 | | |
| 100 | S | 50.5 | Low | 53 | Low | 108 Ų | 108 | 141.6 Ų | 141.6 | 76% | 0.755 | 82% | 0.819 | S | S | * | * | | | trans | 61.7 | 101 | 151.7 | -54.9 | 0 | 0 | 0 | 0 | 120 | | |
| 101 | D | 47.2 | Very low | 52.7 | Low | 175 Ų | 175 | 140.6 Ų | 140.6 | 94% | 0.936 | 82% | 0.82 | S | S | * | * | | | trans | -39 | 130.5 | 136.4 | -90.2 | -90.9 | 0 | 0 | 0 | 111.5 | | |
| 102 | G | 50.8 | Low | 53.1 | Low | 73 Ų | 73 | 134.9 Ų | 134.9 | 75% | 0.753 | 81% | 0.805 | S | S | * | * | | | trans | -166 | 62.4 | -177 | 0 | 0 | 0 | 0 | 0 | 109.9 | S104 | G102-S104 PolarHBondContact O-N 3.45Š|
| 103 | E | 49.8 | Very low | 53.1 | Low | 187 Ų | 187 | 138.5 Ų | 138.5 | 87% | 0.874 | 81% | 0.809 | S | S | * | * | | | trans | -41.2 | 120.8 | 163.8 | 178.6 | 174.6 | 87.7 | 0 | 0 | 112 | | |
| 104 | S | 52.1 | Low | 52.8 | Low | 116 Ų | 116 | 144.1 Ų | 144.1 | 81% | 0.811 | 82% | 0.817 | S | S | * | * | | | trans | -168.1 | 82 | 156.1 | -77.7 | 0 | 0 | 0 | 0 | 109.4 | G102 | G102-S104 PolarHBondContact O-N 3.45Š|
| 105 | K | 54.8 | Low | 53.2 | Low | 218 Ų | 218 | 144.4 Ų | 144.4 | 95% | 0.948 | 82% | 0.819 | S | S | * | * | | | trans | -86.8 | 95.2 | 149.7 | -87.3 | -177.7 | 175.5 | 174.3 | 0 | 106 | | |
| 106 | D | 57.3 | Low | 53.4 | Low | 151 Ų | 151 | 144 Ų | 144 | 81% | 0.807 | 81% | 0.812 | S | S | * | * | | | trans | -98.2 | 117.5 | 164.6 | -162.3 | -102.1 | 0 | 0 | 0 | 109.2 | | |
| 107 | A | 55.1 | Low | 53.4 | Low | 102 Ų | 102 | 144.7 Ų | 144.7 | 84% | 0.843 | 82% | 0.817 | S | S | * | * | | | trans | -102.6 | 89 | 178.3 | 0 | 0 | 0 | 0 | 0 | 108 | | |
| 108 | G | 52.7 | Low | 53.2 | Low | 66 Ų | 66 | 144 Ų | 144 | 68% | 0.68 | 82% | 0.817 | S | S | * | * | | | trans | -108.8 | 92.7 | 172.4 | 0 | 0 | 0 | 0 | 0 | 111.5 | D110 | G108-D110 PolarHBondContact O-N 3.4Š|
| 109 | K | 51.7 | Low | 53.2 | Low | 198 Ų | 198 | 142.4 Ų | 142.4 | 86% | 0.861 | 82% | 0.817 | S | S | * | * | | | trans | -77.1 | 108 | 154.4 | -90.7 | -179.7 | 173.8 | -179 | 0 | 106.5 | | |
| 110 | D | 59.7 | Low | 53.3 | Low | 142 Ų | 142 | 146.7 Ų | 146.7 | 76% | 0.759 | 83% | 0.825 | S | S | * | * | | | trans | -97.9 | 103 | 164.9 | -143 | -73.6 | 0 | 0 | 0 | 108 | G108 S112 | G108-D110 PolarHBondContact O-N 3.4Å; D110-S112 VanDerWaalsContact OD1-CB 3.24Å; D110-S112 WeakPolarHBondContact OD1-CB 3.39Å; D110-S112 PolarHBondContact OD1-OG 3.47Å |
| 111 | D | 52.4 | Low | 53.2 | Low | 156 Ų | 156 | 145.3 Ų | 145.3 | 83% | 0.834 | 83% | 0.828 | S | S | * | * | | | trans | -108.2 | 81.2 | 176.8 | -142.1 | -47.8 | 0 | 0 | 0 | 105.3 | | |
| 112 | S | 59.3 | Low | 53.2 | Low | 82 Ų | 82 | 147.2 Ų | 147.2 | 57% | 0.573 | 83% | 0.828 | S | S | * | * | | | trans | -128.8 | 105.6 | -172 | -62 | 0 | 0 | 0 | 0 | 112.3 | D110 | D110-S112 VanDerWaalsContact OD1-CB 3.24Å; D110-S112 WeakPolarHBondContact OD1-CB 3.39Å; D110-S112 PolarHBondContact OD1-OG 3.47Å |
| 113 | Q | 59.7 | Low | 53 | Low | 189 Ų | 189 | 147.9 Ų | 147.9 | 88% | 0.883 | 83% | 0.826 | S | S | * | * | | | trans | 71.2 | 102.6 | 147.6 | -61.9 | -171.6 | -52.7 | 0 | 0 | 120.1 | | |
| 114 | K | 47.6 | Very low | 53.4 | Low | 207 Ų | 207 | 144.5 Ų | 144.5 | 90% | 0.9 | 82% | 0.821 | S | S | * | * | | | trans | -47.8 | 133.5 | 143.1 | -71.7 | 171.1 | 176.6 | 170.2 | 0 | 111.1 | | |
| 115 | S | 63 | Low | 53.2 | Low | 121 Ų | 121 | 148.3 Ų | 148.3 | 85% | 0.846 | 83% | 0.826 | S | S | * | * | | | trans | -136.6 | 106.5 | 148.5 | 44.6 | 0 | 0 | 0 | 0 | 109.1 | | |
| 116 | D | 54.6 | Low | 52.7 | Low | 146 Ų | 146 | 141.7 Ų | 141.7 | 78% | 0.781 | 82% | 0.819 | S | S | * | * | | | trans | -59.5 | 135.2 | 167 | -125 | -75.3 | 0 | 0 | 0 | 110.3 | | |
| 117 | S | 48.7 | Very low | 52.1 | Low | 126 Ų | 126 | 138.5 Ų | 138.5 | 88% | 0.881 | 82% | 0.822 | S | S | * | * | | | trans | -170.9 | 109.6 | 144.6 | -83.9 | 0 | 0 | 0 | 0 | 111.6 | | |
| 118 | A | 50.3 | Low | 51.6 | Low | 91 Ų | 91 | 137.3 Ų | 137.3 | 75% | 0.752 | 82% | 0.82 | S | S | * | * | | | trans | -64.7 | 152.4 | 174.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 119 | K | 48.9 | Very low | 51.4 | Low | 210 Ų | 210 | 143.6 Ų | 143.6 | 91% | 0.913 | 83% | 0.831 | S | S | * | * | | | | -163.9 | 114.2 | 126.1 | -108.7 | 171 | -173.9 | 177.7 | 0 | 112.5 | | |
| 120 | K | 52.8 | Low | 51.3 | Low | 216 Ų | 216 | 138.9 Ų | 138.9 | 94% | 0.939 | 83% | 0.829 | S | S | * | * | | | trans | -11.8 | 133.6 | 157.2 | -70.3 | 173.7 | 171.4 | 176.9 | 0 | 117.5 | | |
| 121 | G | 49.5 | Very low | 51 | Low | 79 Ų | 79 | 141.9 Ų | 141.9 | 81% | 0.814 | 84% | 0.835 | S | S | * | * | | | trans | -159 | 117.7 | 152.8 | 0 | 0 | 0 | 0 | 0 | 110 | | |
| 122 | K | 46.4 | Very low | 50.9 | Low | 215 Ų | 215 | 138.6 Ų | 138.6 | 94% | 0.935 | 83% | 0.83 | S | S | * | * | | | trans | -60 | 141.8 | -169.9 | -79.3 | 173.8 | 161 | -167.9 | 0 | 115 | | |
| 123 | A | 47.7 | Very low | 50.5 | Low | 87 Ų | 87 | 139.3 Ų | 139.3 | 72% | 0.719 | 84% | 0.841 | S | S | * | * | | | trans | -105.1 | -176.7 | 138.3 | 0 | 0 | 0 | 0 | 0 | 107.7 | | |
| 124 | P | 56.5 | Low | 50.1 | Low | 116 Ų | 116 | 134.9 Ų | 134.9 | 75% | 0.753 | 84% | 0.837 | S | S | * | * | | | cis | -128 | -173.3 | -20.9 | 29.6 | -7.4 | 0 | 0 | 0 | 110.9 | | |
| 125 | E | 48.2 | Very low | 50.3 | Low | 197 Ų | 197 | 130 Ų | 130 | 92% | 0.921 | 84% | 0.835 | S | S | * | * | | | trans | 166.7 | 143.5 | 137 | -92.4 | -170.2 | 139.3 | 0 | 0 | 113.7 | | |
| 126 | G | 44.2 | Very low | 49.7 | Very low | 78 Ų | 78 | 133.5 Ų | 133.5 | 80% | 0.804 | 84% | 0.838 | S | S | * | * | | | trans | 89.6 | 108.4 | 163.9 | 0 | 0 | 0 | 0 | 0 | 114.9 | | |
| 127 | G | 45.6 | Very low | 49.6 | Very low | 84 Ų | 84 | 139.2 Ų | 139.2 | 87% | 0.866 | 86% | 0.86 | S | S | * | * | | | | 78.2 | 95.9 | 57.2 | 0 | 0 | 0 | 0 | 0 | 107.6 | | |
| 128 | G | 43.8 | Very low | 49.6 | Very low | 77 Ų | 77 | 139.9 Ų | 139.9 | 79% | 0.794 | 86% | 0.858 | S | S | * | * | | | | 93.6 | 81 | 59.8 | 0 | 0 | 0 | 0 | 0 | 108.7 | | |
| 129 | E | 48.3 | Very low | 49.6 | Very low | 199 Ų | 199 | 142.4 Ų | 142.4 | 93% | 0.93 | 86% | 0.864 | S | S | * | * | | | trans | -155.5 | 121.2 | 157.5 | -127.7 | 174.8 | 99.3 | 0 | 0 | 110.8 | | |
| 130 | A | 49.4 | Very low | 49.6 | Very low | 98 Ų | 98 | 138.7 Ų | 138.7 | 81% | 0.81 | 86% | 0.861 | S | S | * | * | | | trans | -82.8 | 135.5 | 170 | 0 | 0 | 0 | 0 | 0 | 109 | | |
| 131 | K | 54.6 | Low | 49.4 | Very low | 206 Ų | 206 | 134.1 Ų | 134.1 | 90% | 0.896 | 86% | 0.857 | S | S | * | * | | | trans | -153.1 | 109.1 | 147 | -160.5 | 173 | 177.7 | -175.6 | 0 | 110.5 | | |
| 132 | A | 49.6 | Very low | 49.4 | Very low | 87 Ų | 87 | 137.6 Ų | 137.6 | 72% | 0.719 | 86% | 0.859 | S | S | * | * | | | trans | -72.6 | 168.9 | 164.9 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 133 | A | 50.3 | Low | 49.6 | Very low | 97 Ų | 97 | 132.4 Ų | 132.4 | 80% | 0.802 | 85% | 0.854 | S | S | * | * | | | trans | 80.9 | 111.7 | 162.7 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 134 | A | 51.5 | Low | 49.8 | Very low | 96 Ų | 96 | 135.6 Ų | 135.6 | 79% | 0.793 | 86% | 0.864 | S | S | * | * | | | | 153 | 148.6 | 83.8 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 135 | A | 52.7 | Low | 49.3 | Very low | 104 Ų | 104 | 137.2 Ų | 137.2 | 86% | 0.86 | 87% | 0.873 | S | S | * | * | | | trans | 86.5 | 123 | 149.2 | 0 | 0 | 0 | 0 | 0 | 119 | | |
| 136 | E | 49.4 | Very low | 49.3 | Very low | 195 Ų | 195 | 132.2 Ų | 132.2 | 91% | 0.911 | 87% | 0.869 | S | S | * | * | | | trans | -51.5 | 149.4 | 168.4 | -62.6 | 172.1 | 100.3 | 0 | 0 | 114.1 | | |
| 137 | E | 52.7 | Low | 49.8 | Very low | 265 Ų | 265 | 137.1 Ų | 137.1 | 100% | 1.238 | 87% | 0.874 | S | S | * | * | | | | -134.3 | 0 | 119.2 | -159.7 | -174.5 | 120.9 | 0 | 0 | 108.1 | | |