| 1 | M | 60.9 | Low | 87.1 | Confident | 193 Ų | 193 | 106.7 Ų | 106.7 | 95% | 0.951 | 59% | 0.587 | S | S | * | * | | | | 0 | 2.6 | 0 | -57.8 | -59.3 | 174.5 | 0 | 0 | 113.8 | T4 | M1-T4 PolarHBondContact O-OG1 3.4Š|
| 2 | C | 75.3 | Confident | 87.3 | Confident | 104 Ų | 104 | 101.2 Ų | 101.2 | 70% | 0.703 | 57% | 0.565 | S | S | * | * | H | α-helix | trans | -92.8 | -31.6 | 177.9 | -51 | 0 | 0 | 0 | 0 | 112.1 | T4 L5 F6 | C2-T4 VanDerWaalsContact C-N 3.33Å; C2-T4 PolarHBondContact O-N 3.25Å; C2-L5 PolarHBondContact O-N 2.81Å; C2-F6 PolarHBondContact O-N 2.94Å; C2-F6 WeakPolarHBondContact O-CB 3.27Å |
| 3 | T | 88.7 | Confident | 87.4 | Confident | 105 Ų | 105 | 102.5 Ų | 102.5 | 64% | 0.644 | 57% | 0.567 | S | S | * | * | H | α-helix | trans | -62 | -39.1 | 176.3 | 46.6 | 0 | 0 | 0 | 0 | 112.1 | F6 L7 | T3-F6 PolarHBondContact O-N 3.39Å; T3-L7 WeakPolarHBondContact O-CB 3.48Å; T3-L7 VanDerWaalsContact O-CG 3.23Å; T3-L7 WeakPolarHBondContact O-CG 3.36Å; T3-L7 PolarHBondContact O-N 3.24Å |
| 4 | T | 90.9 | Very high | 87.4 | Confident | 73 Ų | 73 | 102.8 Ų | 102.8 | 45% | 0.448 | 57% | 0.566 | S | S | . | * | H | α-helix | trans | -62.5 | -46.7 | 173.6 | 27.4 | 0 | 0 | 0 | 0 | 111.8 | M1 C2 F6 L7 L8 | M1-T4 PolarHBondContact O-OG1 3.4Å; C2-T4 VanDerWaalsContact C-N 3.33Å; C2-T4 PolarHBondContact O-N 3.25Å; T4-F6 PolarHBondContact O-N 2.91Å; T4-L7 PolarHBondContact O-N 2.93Å; T4-L8 WeakPolarHBondContact O-CB 3.08Å; T4-L8 PolarHBondContact O-N 3.05Å; T4-L8 WeakPolarHBondContact O-CG 3.21Å |
| 5 | L | 91.5 | Very high | 87.2 | Confident | 112 Ų | 112 | 106.9 Ų | 106.9 | 59% | 0.586 | 57% | 0.57 | S | S | * | * | H | α-helix | trans | -65.5 | -38.3 | 177.2 | -64.7 | 177.4 | 0 | 0 | 0 | 112.4 | C2 L8 S9 | C2-L5 PolarHBondContact O-N 2.81Å; L5-L8 PolarHBondContact O-N 2.9Å; L5-S9 VanDerWaalsContact O-CB 3.31Å; L5-S9 WeakPolarHBondContact O-CB 3.41Å; L5-S9 PolarHBondContact O-N 3.08Å; L5-S9 PolarHBondContact O-OG 2.98Å |
| 6 | F | 89.9 | Confident | 86.6 | Confident | 146 Ų | 146 | 112.2 Ų | 112.2 | 64% | 0.64 | 58% | 0.579 | S | S | * | * | H | α-helix | trans | -65 | -44.7 | 175.6 | -177.7 | -101 | 0 | 0 | 0 | 112.2 | C2 T3 T4 S9 T10 | C2-F6 PolarHBondContact O-N 2.94Å; C2-F6 WeakPolarHBondContact O-CB 3.27Å; T3-F6 PolarHBondContact O-N 3.39Å; T4-F6 PolarHBondContact O-N 2.91Å; F6-S9 PolarHBondContact O-N 2.79Å; F6-T10 PolarHBondContact O-OG1 3.37Å; F6-T10 WeakPolarHBondContact O-CB 3.43Å; F6-T10 PolarHBondContact O-N 2.98Å |
| 7 | L | 94.6 | Very high | 85.7 | Confident | 114 Ų | 114 | 116.3 Ų | 116.3 | 60% | 0.597 | 59% | 0.586 | S | S | * | * | H | α-helix | trans | -62.9 | -45.4 | 175.2 | -76.5 | 168.4 | 0 | 0 | 0 | 111.5 | T3 T4 S9 T10 L11 | T3-L7 WeakPolarHBondContact O-CB 3.48Å; T3-L7 VanDerWaalsContact O-CG 3.23Å; T3-L7 WeakPolarHBondContact O-CG 3.36Å; T3-L7 PolarHBondContact O-N 3.24Å; T4-L7 PolarHBondContact O-N 2.93Å; L7-S9 PolarHBondContact O-N 3.4Å; L7-T10 PolarHBondContact O-N 3.29Å; L7-L11 WeakPolarHBondContact O-CB 3.5Å; L7-L11 PolarHBondContact O-N 3.02Å |
| 8 | L | 93.9 | Very high | 85 | Confident | 110 Ų | 110 | 117.8 Ų | 117.8 | 58% | 0.576 | 58% | 0.583 | S | S | * | * | H | α-helix | trans | -62.5 | -41.8 | 176.8 | -72.1 | 172.1 | 0 | 0 | 0 | 111.8 | T4 L5 L11 A12 | T4-L8 WeakPolarHBondContact O-CB 3.08Å; T4-L8 PolarHBondContact O-N 3.05Å; T4-L8 WeakPolarHBondContact O-CG 3.21Å; L5-L8 PolarHBondContact O-N 2.9Å; L8-L11 PolarHBondContact O-N 2.85Å; L8-A12 VanDerWaalsContact O-CB 3.28Å; L8-A12 WeakPolarHBondContact O-CB 3.23Å; L8-A12 PolarHBondContact O-N 2.73Å |
| 9 | S | 87.5 | Confident | 84.2 | Confident | 66 Ų | 66 | 118.2 Ų | 118.2 | 46% | 0.462 | 58% | 0.581 | S | S | . | * | H | α-helix | trans | -64 | -43.4 | 177.3 | -59.6 | 0 | 0 | 0 | 0 | 111.6 | L5 F6 L7 A12 M13 | L5-S9 VanDerWaalsContact O-CB 3.31Å; L5-S9 WeakPolarHBondContact O-CB 3.41Å; L5-S9 PolarHBondContact O-N 3.08Å; L5-S9 PolarHBondContact O-OG 2.98Å; F6-S9 PolarHBondContact O-N 2.79Å; L7-S9 PolarHBondContact O-N 3.4Å; S9-A12 PolarHBondContact O-N 2.74Å; S9-M13 WeakPolarHBondContact O-CG 3.31Å; S9-M13 PolarHBondContact O-N 3.43Å |
| 10 | T | 91.4 | Very high | 83 | Confident | 61 Ų | 61 | 115.4 Ų | 115.4 | 37% | 0.374 | 58% | 0.578 | S | S | . | * | H | α-helix | trans | -63.9 | -44.2 | 176.7 | -54.7 | 0 | 0 | 0 | 0 | 111.4 | F6 L7 M13 L14 | F6-T10 PolarHBondContact O-OG1 3.37Å; F6-T10 WeakPolarHBondContact O-CB 3.43Å; F6-T10 PolarHBondContact O-N 2.98Å; L7-T10 PolarHBondContact O-N 3.29Å; T10-M13 PolarHBondContact O-N 2.91Å; T10-L14 WeakPolarHBondContact O-CB 3.3Å; T10-L14 PolarHBondContact O-N 3.38Å |
| 11 | L | 93.1 | Very high | 81.8 | Confident | 90 Ų | 90 | 115.2 Ų | 115.2 | 47% | 0.471 | 58% | 0.579 | S | S | . | * | H | α-helix | trans | -65.4 | -41.2 | 178.6 | -168.3 | 64.3 | 0 | 0 | 0 | 111.6 | L7 L8 L14 W15 | L7-L11 WeakPolarHBondContact O-CB 3.5Å; L7-L11 PolarHBondContact O-N 3.02Å; L8-L11 PolarHBondContact O-N 2.85Å; L11-L14 PolarHBondContact O-N 2.94Å; L11-W15 WeakPolarHBondContact O-CB 3.25Å; L11-W15 PolarHBondContact O-N 3.47Å |
| 12 | A | 90.2 | Very high | 81.6 | Confident | 40 Ų | 40 | 113.8 Ų | 113.8 | 33% | 0.331 | 56% | 0.563 | S | S | . | * | H | α-helix | trans | -63.6 | -41.5 | 175.5 | 0 | 0 | 0 | 0 | 0 | 112.5 | L8 S9 W15 R16 | L8-A12 VanDerWaalsContact O-CB 3.28Å; L8-A12 WeakPolarHBondContact O-CB 3.23Å; L8-A12 PolarHBondContact O-N 2.73Å; S9-A12 PolarHBondContact O-N 2.74Å; A12-W15 PolarHBondContact O-N 3.18Å; A12-R16 WeakPolarHBondContact O-CG 3.2Å; A12-R16 PolarHBondContact O-N 3.43Å |
| 13 | M | 88.3 | Confident | 80.6 | Confident | 119 Ų | 119 | 114.2 Ų | 114.2 | 59% | 0.586 | 56% | 0.562 | S | S | * | * | H | α-helix | trans | -62.6 | -42.9 | 173.7 | -76.8 | -172.7 | -72.3 | 0 | 0 | 111.6 | S9 T10 R16 R17 | S9-M13 WeakPolarHBondContact O-CG 3.31Å; S9-M13 PolarHBondContact O-N 3.43Å; T10-M13 PolarHBondContact O-N 2.91Å; M13-R16 PolarHBondContact O-N 3.33Å; M13-R17 PolarHBondContact O-N 3.19Å; M13-R17 WeakPolarHBondContact O-CB 3.25Å |
| 14 | L | 87.2 | Confident | 78.8 | Confident | 106 Ų | 106 | 117 Ų | 117 | 56% | 0.555 | 57% | 0.568 | S | S | * | * | H | α-helix | trans | -66.5 | -40.4 | 179.8 | -161.7 | 69.3 | 0 | 0 | 0 | 111.5 | T10 L11 R17 R18 | T10-L14 WeakPolarHBondContact O-CB 3.3Å; T10-L14 PolarHBondContact O-N 3.38Å; L11-L14 PolarHBondContact O-N 2.94Å; L14-R17 PolarHBondContact O-N 2.93Å; L14-R18 VanDerWaalsContact O-CB 3.3Å; L14-R18 WeakPolarHBondContact O-CB 3.28Å; L14-R18 PolarHBondContact O-N 3.49Å |
| 15 | W | 85 | Confident | 77.4 | Confident | 165 Ų | 165 | 117.9 Ų | 117.9 | 63% | 0.625 | 58% | 0.575 | S | S | * | * | H | α-helix | trans | -61.1 | -50.8 | 172.5 | -83.9 | 15.6 | 0 | 0 | 0 | 111.6 | L11 A12 R17 R18 F19 | L11-W15 WeakPolarHBondContact O-CB 3.25Å; L11-W15 PolarHBondContact O-N 3.47Å; A12-W15 PolarHBondContact O-N 3.18Å; W15-R17 VanDerWaalsContact C-N 3.3Å; W15-R17 PolarHBondContact O-N 3.44Å; W15-R18 PolarHBondContact O-N 2.89Å; W15-F19 VanDerWaalsContact O-CD2 3.25Å; W15-F19 PolarHBondContact O-N 2.81Å; W15-F19 WeakPolarHBondContact O-CD2 3.36Å; W15-F19 WeakPolarHBondContact O-CB 3.39Å; W15-F19 HydrophobicContact CB-CD2 4.36Å |
| 16 | R | 77.1 | Confident | 75.5 | Confident | 191 Ų | 191 | 120.7 Ų | 120.7 | 72% | 0.721 | 59% | 0.585 | S | S | * | * | H | α-helix | trans | -57 | -43.8 | 177.1 | -73.8 | 177.9 | -174.2 | 168.1 | 2.1 | 111.7 | A12 M13 A20 | A12-R16 WeakPolarHBondContact O-CG 3.2Å; A12-R16 PolarHBondContact O-N 3.43Å; M13-R16 PolarHBondContact O-N 3.33Å; R16-A20 WeakPolarHBondContact O-CB 3.49Å; R16-A20 PolarHBondContact O-N 2.9Å |
| 17 | R | 71.8 | Confident | 73.8 | Confident | 182 Ų | 182 | 117.7 Ų | 117.7 | 69% | 0.687 | 58% | 0.58 | S | S | * | * | H | α-helix | trans | -65.8 | -42.9 | 177.2 | -168.3 | 175.1 | -174.5 | -169.2 | 2.4 | 112.2 | M13 L14 W15 N21 | M13-R17 PolarHBondContact O-N 3.19Å; M13-R17 WeakPolarHBondContact O-CB 3.25Å; L14-R17 PolarHBondContact O-N 2.93Å; W15-R17 VanDerWaalsContact C-N 3.3Å; W15-R17 PolarHBondContact O-N 3.44Å; R17-N21 VanDerWaalsContact O-CB 3.23Å; R17-N21 WeakPolarHBondContact O-CB 3.23Å; R17-N21 PolarHBondContact O-N 3.49Å |
| 18 | R | 72.3 | Confident | 71.6 | Confident | 143 Ų | 143 | 116.8 Ų | 116.8 | 54% | 0.54 | 58% | 0.584 | S | S | . | * | H | α-helix | trans | -67 | -39.3 | 178.2 | -108.6 | -74.1 | -135.6 | -169.3 | 1.5 | 112.7 | L14 W15 R22 | L14-R18 VanDerWaalsContact O-CB 3.3Å; L14-R18 WeakPolarHBondContact O-CB 3.28Å; L14-R18 PolarHBondContact O-N 3.49Å; W15-R18 PolarHBondContact O-N 2.89Å; R18-R22 PolarHBondContact O-N 3.49Å; R18-R22 WeakPolarHBondContact O-CG 3.43Å; R18-R22 VanDerWaalsContact O-CB 3.25Å; R18-R22 VanDerWaalsContact NH1-NE 3.19Å; R18-R22 WeakPolarHBondContact O-CB 3.45Å |
| 19 | F | 69.8 | Low | 69.5 | Low | 125 Ų | 125 | 119.2 Ų | 119.2 | 55% | 0.548 | 60% | 0.597 | S | S | . | * | H | α-helix | trans | -78 | -41.3 | 178.5 | -81.9 | -78.7 | 0 | 0 | 0 | 111.1 | W15 R22 V23 | W15-F19 VanDerWaalsContact O-CD2 3.25Å; W15-F19 PolarHBondContact O-N 2.81Å; W15-F19 WeakPolarHBondContact O-CD2 3.36Å; W15-F19 WeakPolarHBondContact O-CB 3.39Å; W15-F19 HydrophobicContact CB-CD2 4.36Å; F19-R22 CarbonylContact O-C 3.48Å; F19-R22 WeakPolarHBondContact O-CA 3.32Å; F19-R22 PolarHBondContact O-N 3.45Å; F19-V23 VanDerWaalsContact O-CB 3.27Å; F19-V23 WeakPolarHBondContact O-CB 3.5Å; F19-V23 WeakPolarHBondContact O-CG2 3.19Å; F19-V23 PolarHBondContact O-N 3.26Å |
| 20 | A | 61.4 | Low | 67.9 | Low | 62 Ų | 62 | 121.4 Ų | 121.4 | 51% | 0.512 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -62.4 | -43.3 | 172.9 | 0 | 0 | 0 | 0 | 0 | 112 | R16 R22 V23 Q24 | R16-A20 WeakPolarHBondContact O-CB 3.49Å; R16-A20 PolarHBondContact O-N 2.9Å; A20-R22 PolarHBondContact O-N 2.8Å; A20-V23 PolarHBondContact O-N 3.35Å; A20-Q24 PolarHBondContact O-N 2.94Å |
| 21 | N | 56.5 | Low | 65.9 | Low | 113 Ų | 113 | 125.7 Ų | 125.7 | 60% | 0.604 | 63% | 0.628 | S | S | * | * | H | α-helix | trans | -64.1 | -21.1 | 171.3 | -97.7 | 16.6 | 0 | 0 | 0 | 113.7 | R17 | R17-N21 VanDerWaalsContact O-CB 3.23Å; R17-N21 WeakPolarHBondContact O-CB 3.23Å; R17-N21 PolarHBondContact O-N 3.49Å |
| 22 | R | 57.2 | Low | 63.9 | Low | 162 Ų | 162 | 125.9 Ų | 125.9 | 61% | 0.611 | 65% | 0.652 | S | S | * | * | H | α-helix | trans | -97.1 | -23.5 | 179.4 | -81.2 | -171.8 | 165.5 | -178.4 | -4.6 | 113.7 | R18 F19 A20 | R18-R22 PolarHBondContact O-N 3.49Å; R18-R22 WeakPolarHBondContact O-CG 3.43Å; R18-R22 VanDerWaalsContact O-CB 3.25Å; R18-R22 VanDerWaalsContact NH1-NE 3.19Å; R18-R22 WeakPolarHBondContact O-CB 3.45Å; F19-R22 CarbonylContact O-C 3.48Å; F19-R22 WeakPolarHBondContact O-CA 3.32Å; F19-R22 PolarHBondContact O-N 3.45Å; A20-R22 PolarHBondContact O-N 2.8Å |
| 23 | V | 54.1 | Low | 61.9 | Low | 114 Ų | 114 | 127.8 Ų | 127.8 | 69% | 0.691 | 67% | 0.668 | S | S | * | * | H | α-helix | trans | -97 | -20 | -179 | 175.6 | 0 | 0 | 0 | 0 | 111.1 | F19 A20 | F19-V23 VanDerWaalsContact O-CB 3.27Å; F19-V23 WeakPolarHBondContact O-CB 3.5Å; F19-V23 WeakPolarHBondContact O-CG2 3.19Å; F19-V23 PolarHBondContact O-N 3.26Å; A20-V23 PolarHBondContact O-N 3.35Å |
| 24 | Q | 50.5 | Low | 59.8 | Low | 162 Ų | 162 | 126.8 Ų | 126.8 | 76% | 0.757 | 68% | 0.678 | S | S | * | * | | | trans | -131.2 | 84.7 | 166.9 | -77.9 | -101.3 | 33.6 | 0 | 0 | 110.7 | A20 | A20-Q24 PolarHBondContact O-N 2.94Š|
| 25 | P | 61.8 | Low | 58.1 | Low | 93 Ų | 93 | 133.3 Ų | 133.3 | 60% | 0.604 | 70% | 0.696 | S | S | * | * | | | trans | -112.7 | 103.9 | 153.9 | 30.5 | -15.6 | 0 | 0 | 0 | 109.6 | | |
| 26 | E | 51.7 | Low | 56.3 | Low | 170 Ų | 170 | 129.5 Ų | 129.5 | 79% | 0.794 | 71% | 0.707 | S | S | * | * | | | trans | -159.9 | 153.9 | 152 | -108.6 | -91.4 | 114.7 | 0 | 0 | 107.4 | | |
| 27 | P | 54.4 | Low | 54.7 | Low | 83 Ų | 83 | 124.9 Ų | 124.9 | 54% | 0.539 | 70% | 0.704 | S | S | . | * | | | | -121.7 | 110.5 | -107.2 | 35.9 | -19 | 0 | 0 | 0 | 108.9 | D29 | P27-D29 VanDerWaalsContact C-N 3.3Å; P27-D29 PolarHBondContact O-N 2.88Å; P27-D29 VanDerWaalsContact O-N 3.08Å |
| 28 | S | 49 | Very low | 53.6 | Low | 96 Ų | 96 | 121.5 Ų | 121.5 | 67% | 0.671 | 71% | 0.708 | S | S | * | * | | | trans | -85.3 | 83.8 | 170.9 | 179.7 | 0 | 0 | 0 | 0 | 108.1 | V30 | S28-V30 PolarHBondContact O-N 2.89Å; S28-V30 WeakPolarHBondContact OG-CG2 3.32Å; S28-V30 PolarHBondContact OG-O 3.41Å |
| 29 | D | 50 | Low | 52.4 | Low | 161 Ų | 161 | 121.1 Ų | 121.1 | 86% | 0.861 | 72% | 0.722 | S | S | * | * | | | trans | -62.6 | 50.2 | 156.2 | -101.2 | -76 | 0 | 0 | 0 | 110.5 | P27 | P27-D29 VanDerWaalsContact C-N 3.3Å; P27-D29 PolarHBondContact O-N 2.88Å; P27-D29 VanDerWaalsContact O-N 3.08Å |
| 30 | V | 53.9 | Low | 51.2 | Low | 112 Ų | 112 | 123.1 Ų | 123.1 | 68% | 0.679 | 74% | 0.738 | S | S | * | * | S | Bend | trans | -149.9 | 117.8 | 171.4 | -116 | 0 | 0 | 0 | 0 | 107.8 | S28 | S28-V30 PolarHBondContact O-N 2.89Å; S28-V30 WeakPolarHBondContact OG-CG2 3.32Å; S28-V30 PolarHBondContact OG-O 3.41Å |
| 31 | D | 48.6 | Very low | 50.5 | Low | 150 Ų | 150 | 124.7 Ų | 124.7 | 80% | 0.802 | 75% | 0.751 | S | S | * | * | | | trans | 75.9 | 70 | 178 | -84.2 | -16.5 | 0 | 0 | 0 | 119.5 | A33 | D31-A33 PolarHBondContact O-N 3.39Š|
| 32 | G | 50.9 | Low | 49.7 | Very low | 95 Ų | 95 | 125.7 Ų | 125.7 | 98% | 0.979 | 76% | 0.756 | S | S | * | * | | | trans | -65.5 | 56.4 | 148.5 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 33 | A | 47.7 | Very low | 49.6 | Very low | 80 Ų | 80 | 124 Ų | 124 | 66% | 0.661 | 77% | 0.767 | S | S | * | * | | | trans | -147.5 | 46.9 | 178.8 | 0 | 0 | 0 | 0 | 0 | 115 | D31 | D31-A33 PolarHBondContact O-N 3.39Š|
| 34 | A | 45.8 | Very low | 49.8 | Very low | 97 Ų | 97 | 126.8 Ų | 126.8 | 80% | 0.802 | 77% | 0.772 | S | S | * | * | | | trans | -158.1 | 51.2 | 156.3 | 0 | 0 | 0 | 0 | 0 | 111.7 | G36 | A34-G36 PolarHBondContact O-N 3.4Š|
| 35 | R | 50.4 | Low | 49.5 | Very low | 244 Ų | 244 | 124.3 Ų | 124.3 | 92% | 0.921 | 77% | 0.773 | S | S | * | * | S | Bend | trans | -62.7 | 127.7 | 158.8 | 172.2 | 157.5 | 145.4 | -179.3 | -9.4 | 107.4 | S37 | R35-S37 PolarHBondContact O-N 3.21Š|
| 36 | G | 47.3 | Very low | 49.3 | Very low | 84 Ų | 84 | 126 Ų | 126 | 87% | 0.866 | 79% | 0.786 | S | S | * | * | S | Bend | trans | -41.2 | 105 | -177.6 | 0 | 0 | 0 | 0 | 0 | 114.4 | A34 | A34-G36 PolarHBondContact O-N 3.4Š|
| 37 | S | 43.7 | Very low | 48.9 | Very low | 94 Ų | 94 | 121 Ų | 121 | 66% | 0.657 | 78% | 0.781 | S | S | * | * | | | trans | -153.9 | 93.6 | 161.7 | -168.3 | 0 | 0 | 0 | 0 | 108.9 | R35 V39 | R35-S37 PolarHBondContact O-N 3.21Å; S37-V39 PolarHBondContact O-N 2.89Å |
| 38 | S | 49 | Very low | 48.9 | Very low | 111 Ų | 111 | 127.5 Ų | 127.5 | 78% | 0.776 | 80% | 0.795 | S | S | * | * | S | Bend | trans | 45 | 49.7 | 136.4 | 72.1 | 0 | 0 | 0 | 0 | 119.3 | | |
| 39 | V | 45.9 | Very low | 48.5 | Very low | 136 Ų | 136 | 131.5 Ų | 131.5 | 82% | 0.824 | 80% | 0.803 | S | S | * | * | | | trans | -149.6 | 82.8 | 160.7 | 175.2 | 0 | 0 | 0 | 0 | 108 | S37 | S37-V39 PolarHBondContact O-N 2.89Š|
| 40 | D | 45.4 | Very low | 48.6 | Very low | 166 Ų | 166 | 131.9 Ų | 131.9 | 89% | 0.888 | 80% | 0.797 | S | S | * | * | | | trans | -139.2 | 74.7 | 155.9 | -160.6 | -92.1 | 0 | 0 | 0 | 106.6 | | |
| 41 | A | 47.5 | Very low | 48.1 | Very low | 95 Ų | 95 | 134.5 Ų | 134.5 | 79% | 0.785 | 80% | 0.802 | S | S | * | * | | | trans | -148.1 | 78.6 | 162.4 | 0 | 0 | 0 | 0 | 0 | 105.6 | | |
| 42 | D | 39.5 | Very low | 48.1 | Very low | 134 Ų | 134 | 133.3 Ų | 133.3 | 72% | 0.717 | 80% | 0.802 | S | S | * | * | | | | 164.6 | 117.7 | 123.2 | -162.6 | -150.7 | 0 | 0 | 0 | 110.8 | Q44 | D42-Q44 PolarHBondContact O-N 2.89Š|
| 43 | P | 53.7 | Low | 48.1 | Very low | 127 Ų | 127 | 136.1 Ų | 136.1 | 83% | 0.825 | 79% | 0.794 | S | S | * | * | | | trans | -94 | 79.7 | 177 | 36.1 | -28.3 | 0 | 0 | 0 | 110 | | |
| 44 | Q | 58.8 | Low | 47.9 | Very low | 172 Ų | 172 | 145.5 Ų | 145.5 | 80% | 0.804 | 82% | 0.82 | S | S | * | * | | | trans | -155.7 | 103.5 | 171.1 | -148.8 | 174.5 | -109.4 | 0 | 0 | 115.1 | D42 | D42-Q44 PolarHBondContact O-N 2.89Š|
| 45 | S | 45.1 | Very low | 48 | Very low | 110 Ų | 110 | 147.9 Ų | 147.9 | 77% | 0.769 | 82% | 0.821 | S | S | * | * | | | trans | 158.5 | 84.6 | 157.1 | 162.3 | 0 | 0 | 0 | 0 | 107.2 | | |
| 46 | S | 57.7 | Low | 47.9 | Very low | 128 Ų | 128 | 142.8 Ų | 142.8 | 90% | 0.895 | 82% | 0.815 | S | S | * | * | | | | 37.1 | 77.7 | 57.2 | -161.3 | 0 | 0 | 0 | 0 | 113.9 | | |
| 47 | G | 43.2 | Very low | 47.9 | Very low | 66 Ų | 66 | 146.1 Ų | 146.1 | 68% | 0.68 | 81% | 0.813 | S | S | * | * | | | trans | -165.7 | 104.5 | 171.4 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 48 | R | 53.2 | Low | 48.2 | Very low | 219 Ų | 219 | 149.2 Ų | 149.2 | 83% | 0.826 | 82% | 0.822 | S | S | * | * | | | trans | -68.8 | 135.6 | 174.1 | -79 | 166.2 | 158.8 | 160.7 | -5.4 | 111.9 | | |
| 49 | E | 41.7 | Very low | 48.1 | Very low | 181 Ų | 181 | 151.6 Ų | 151.6 | 85% | 0.846 | 83% | 0.825 | S | S | * | * | | | trans | -166.1 | 99.7 | 148.7 | 51.8 | -162.6 | 128.3 | 0 | 0 | 106.1 | | |
| 50 | K | 52.2 | Low | 48.3 | Very low | 168 Ų | 168 | 152.6 Ų | 152.6 | 73% | 0.73 | 83% | 0.825 | S | S | * | * | | | | 43.3 | 105.5 | 68.8 | -47.5 | -163.1 | -171.9 | -139.3 | 0 | 112.3 | | |
| 51 | E | 42.7 | Very low | 48.5 | Very low | 167 Ų | 167 | 151.6 Ų | 151.6 | 78% | 0.78 | 82% | 0.82 | S | S | * | * | | | trans | -38.2 | 158.8 | 167.1 | -78.8 | 172.5 | 69.7 | 0 | 0 | 114.2 | | |
| 52 | P | 49.5 | Very low | 48.6 | Very low | 125 Ų | 125 | 156 Ų | 156 | 81% | 0.812 | 82% | 0.823 | S | S | * | * | | | | -138.4 | 134.5 | 101.4 | 32.8 | -17.9 | 0 | 0 | 0 | 114.7 | | |
| 53 | L | 49.5 | Very low | 49.3 | Very low | 155 Ų | 155 | 157.8 Ų | 157.8 | 81% | 0.812 | 83% | 0.832 | S | S | * | * | | | trans | -23 | 125.1 | 150.8 | -146.8 | 92.3 | 0 | 0 | 0 | 114.6 | | |
| 54 | K | 44.8 | Very low | 48.9 | Very low | 276 Ų | 276 | 160.6 Ų | 160.6 | 100% | 1.2 | 83% | 0.832 | S | S | * | * | | | trans | -154.9 | 0 | 150.3 | -136.5 | 173.4 | -173.6 | 173.5 | 0 | 112 | | |