| 1 | M | 55.3 | Low | 64.6 | Low | 223 Ų | 223 | 115.6 Ų | 115.6 | 100% | 1.099 | 61% | 0.614 | S | S | * | * | | | | 0 | 100.5 | 0 | -143.4 | 80.5 | 144.6 | 0 | 0 | 105.8 | | |
| 2 | D | 55.3 | Low | 66.2 | Low | 77 Ų | 77 | 110.7 Ų | 110.7 | 41% | 0.412 | 60% | 0.602 | S | S | . | * | | | trans | -78.2 | 144.7 | -178.1 | 141.9 | -97 | 0 | 0 | 0 | 109.3 | V4 E5 | D2-V4 VanDerWaalsContact CG-N 3.32Å; D2-V4 PolarHBondContact O-N 3.3Å; D2-V4 WeakPolarHBondContact OD1-CA 3.34Å; D2-V4 VanDerWaalsContact OD1-CB 3.26Å; D2-V4 WeakPolarHBondContact OD1-CB 3.16Å; D2-V4 PolarHBondContact OD1-N 3.41Å; D2-V4 WeakPolarHBondContact OD2-CB 3.4Å; D2-V4 WeakPolarHBondContact OD2-CG2 3.22Å; D2-V4 PolarHBondContact OD2-N 3.42Å; D2-E5 WeakPolarHBondContact OD1-CG 3.42Å; D2-E5 PolarHBondContact OD1-N 3.48Å |
| 3 | V | 61 | Low | 67.7 | Low | 113 Ų | 113 | 113.4 Ų | 113.4 | 69% | 0.685 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -72.2 | -22.6 | -176.4 | 179.2 | 0 | 0 | 0 | 0 | 111.1 | V6 A7 | V3-V6 PolarHBondContact O-N 2.77Å; V3-A7 PolarHBondContact O-N 2.9Å |
| 4 | V | 59.5 | Low | 69 | Low | 107 Ų | 107 | 111.6 Ų | 111.6 | 65% | 0.648 | 59% | 0.594 | S | S | * | * | H | α-helix | trans | -70.5 | -39.4 | 179.5 | 179.6 | 0 | 0 | 0 | 0 | 111.5 | D2 V6 A7 G8 | D2-V4 VanDerWaalsContact CG-N 3.32Å; D2-V4 PolarHBondContact O-N 3.3Å; D2-V4 WeakPolarHBondContact OD1-CA 3.34Å; D2-V4 VanDerWaalsContact OD1-CB 3.26Å; D2-V4 WeakPolarHBondContact OD1-CB 3.16Å; D2-V4 PolarHBondContact OD1-N 3.41Å; D2-V4 WeakPolarHBondContact OD2-CB 3.4Å; D2-V4 WeakPolarHBondContact OD2-CG2 3.22Å; D2-V4 PolarHBondContact OD2-N 3.42Å; V4-V6 VanDerWaalsContact C-N 3.33Å; V4-V6 PolarHBondContact O-N 2.96Å; V4-A7 PolarHBondContact O-N 3.2Å; V4-G8 PolarHBondContact O-N 3.25Å |
| 5 | E | 60 | Low | 70.4 | Confident | 129 Ų | 129 | 114.3 Ų | 114.3 | 60% | 0.603 | 59% | 0.593 | S | S | * | * | H | α-helix | trans | -62 | -37.8 | 172.8 | -73.3 | 175.1 | 155.8 | 0 | 0 | 112.6 | D2 S9 | D2-E5 WeakPolarHBondContact OD1-CG 3.42Å; D2-E5 PolarHBondContact OD1-N 3.48Å; E5-S9 WeakPolarHBondContact O-CB 3.29Å; E5-S9 PolarHBondContact O-N 3.32Å; E5-S9 VanDerWaalsContact O-N 3.11Å; E5-S9 PolarHBondContact O-OG 3.01Å |
| 6 | V | 60.1 | Low | 71.5 | Confident | 96 Ų | 96 | 112.3 Ų | 112.3 | 58% | 0.582 | 58% | 0.579 | S | S | * | * | H | α-helix | trans | -68.2 | -40.6 | 175.5 | 137.9 | 0 | 0 | 0 | 0 | 111.8 | V3 V4 S9 W10 | V3-V6 PolarHBondContact O-N 2.77Å; V4-V6 VanDerWaalsContact C-N 3.33Å; V4-V6 PolarHBondContact O-N 2.96Å; V6-S9 PolarHBondContact O-N 3.24Å; V6-W10 PolarHBondContact O-N 3.22Å |
| 7 | A | 61.1 | Low | 72.4 | Confident | 50 Ų | 50 | 110 Ų | 110 | 41% | 0.413 | 57% | 0.569 | S | S | . | * | H | α-helix | trans | -68.4 | -39.3 | 178.5 | 0 | 0 | 0 | 0 | 0 | 111.9 | V3 V4 S9 W10 W11 | V3-A7 PolarHBondContact O-N 2.9Å; V4-A7 PolarHBondContact O-N 3.2Å; A7-S9 VanDerWaalsContact C-N 3.3Å; A7-S9 PolarHBondContact O-N 3.43Å; A7-W10 PolarHBondContact O-N 3.41Å; A7-W11 PolarHBondContact O-N 3.45Å |
| 8 | G | 68.8 | Low | 73.2 | Confident | 42 Ų | 42 | 108.4 Ų | 108.4 | 43% | 0.433 | 56% | 0.56 | S | S | . | * | H | α-helix | trans | -63.7 | -35.1 | 173.2 | 0 | 0 | 0 | 0 | 0 | 112.8 | V4 A12 | V4-G8 PolarHBondContact O-N 3.25Å; G8-A12 WeakPolarHBondContact O-CB 3.36Å; G8-A12 PolarHBondContact O-N 2.76Å |
| 9 | S | 72.1 | Confident | 73.9 | Confident | 73 Ų | 73 | 106.8 Ų | 106.8 | 51% | 0.51 | 55% | 0.552 | S | S | . | * | H | α-helix | trans | -69 | -32.9 | 178.6 | -59.5 | 0 | 0 | 0 | 0 | 113.2 | E5 V6 A7 A12 Q13 | E5-S9 WeakPolarHBondContact O-CB 3.29Å; E5-S9 PolarHBondContact O-N 3.32Å; E5-S9 VanDerWaalsContact O-N 3.11Å; E5-S9 PolarHBondContact O-OG 3.01Å; V6-S9 PolarHBondContact O-N 3.24Å; A7-S9 VanDerWaalsContact C-N 3.3Å; A7-S9 PolarHBondContact O-N 3.43Å; S9-A12 CarbonylContact O-C 3.5Å; S9-Q13 WeakPolarHBondContact O-CB 3.34Å; S9-Q13 PolarHBondContact O-N 3.2Å |
| 10 | W | 77.8 | Confident | 74.5 | Confident | 184 Ų | 184 | 106.5 Ų | 106.5 | 70% | 0.697 | 55% | 0.549 | S | S | * | . | H | α-helix | trans | -68.6 | -46.7 | 176.5 | -177.3 | -93.7 | 0 | 0 | 0 | 111.9 | V6 A7 A12 Q13 E14 | V6-W10 PolarHBondContact O-N 3.22Å; A7-W10 PolarHBondContact O-N 3.41Å; W10-A12 VanDerWaalsContact C-N 3.31Å; W10-A12 PolarHBondContact O-N 3.28Å; W10-Q13 PolarHBondContact O-N 3.05Å; W10-Q13 VanDerWaalsContact O-N 3.11Å; W10-E14 PolarHBondContact O-N 2.98Å; W10-E14 VanDerWaalsContact O-N 3.08Å |
| 11 | W | 79.4 | Confident | 74.9 | Confident | 178 Ų | 178 | 107.8 Ų | 107.8 | 67% | 0.674 | 55% | 0.55 | S | S | * | * | H | α-helix | trans | -64 | -36.2 | 175.4 | -81.9 | 105.2 | 0 | 0 | 0 | 112.7 | A7 Q13 R15 | A7-W11 PolarHBondContact O-N 3.45Å; W11-Q13 PolarHBondContact O-N 2.97Å; W11-R15 VanDerWaalsContact O-CB 3.29Å; W11-R15 WeakPolarHBondContact O-CB 3.3Å; W11-R15 PolarHBondContact O-N 2.87Å; W11-R15 VanDerWaalsContact O-N 3.14Å |
| 12 | A | 83.6 | Confident | 75.8 | Confident | 56 Ų | 56 | 103.6 Ų | 103.6 | 46% | 0.463 | 52% | 0.523 | S | S | . | . | H | α-helix | trans | -82 | 15.9 | 173.8 | 0 | 0 | 0 | 0 | 0 | 113.9 | G8 S9 W10 E16 | G8-A12 WeakPolarHBondContact O-CB 3.36Å; G8-A12 PolarHBondContact O-N 2.76Å; S9-A12 CarbonylContact O-C 3.5Å; W10-A12 VanDerWaalsContact C-N 3.31Å; W10-A12 PolarHBondContact O-N 3.28Å; A12-E16 VanDerWaalsContact CA-OE2 3.27Å; A12-E16 WeakPolarHBondContact CA-OE2 3.26Å |
| 13 | Q | 85.5 | Confident | 77 | Confident | 146 Ų | 146 | 107.5 Ų | 107.5 | 68% | 0.682 | 54% | 0.539 | S | S | * | . | H | α-helix | trans | -121.4 | -37.3 | 167.3 | -168.4 | 138.4 | 24 | 0 | 0 | 111.2 | S9 W10 W11 E16 D17 | S9-Q13 WeakPolarHBondContact O-CB 3.34Å; S9-Q13 PolarHBondContact O-N 3.2Å; W10-Q13 PolarHBondContact O-N 3.05Å; W10-Q13 VanDerWaalsContact O-N 3.11Å; W11-Q13 PolarHBondContact O-N 2.97Å; Q13-E16 PolarHBondContact N-OE2 3.35Å; Q13-E16 PolarHBondContact O-N 3.09Å; Q13-D17 PolarHBondContact O-N 3.06Å |
| 14 | E | 86.1 | Confident | 77.6 | Confident | 89 Ų | 89 | 111.2 Ų | 111.2 | 42% | 0.416 | 55% | 0.546 | S | S | . | . | H | α-helix | trans | -62.7 | -42.1 | 171.4 | -176.2 | 173.2 | -173.8 | 0 | 0 | 111.9 | W10 E16 D17 I18 | W10-E14 PolarHBondContact O-N 2.98Å; W10-E14 VanDerWaalsContact O-N 3.08Å; E14-E16 VanDerWaalsContact C-N 3.29Å; E14-E16 PolarHBondContact O-N 3.05Å; E14-D17 PolarHBondContact O-N 2.84Å; E14-I18 HydrophobicContact CG-CD1 4.02Å; E14-I18 WeakPolarHBondContact O-CD1 3.32Å; E14-I18 WeakPolarHBondContact O-CG1 3.41Å; E14-I18 PolarHBondContact O-N 2.96Å |
| 15 | R | 90.3 | Very high | 78.1 | Confident | 152 Ų | 152 | 108.2 Ų | 108.2 | 57% | 0.574 | 54% | 0.537 | S | S | * | . | H | α-helix | trans | -62.1 | -38 | 178.4 | 177 | -179.4 | -179.3 | -79.7 | -4.6 | 112.1 | W11 I18 I19 | W11-R15 VanDerWaalsContact O-CB 3.29Å; W11-R15 WeakPolarHBondContact O-CB 3.3Å; W11-R15 PolarHBondContact O-N 2.87Å; W11-R15 VanDerWaalsContact O-N 3.14Å; R15-I18 PolarHBondContact O-N 3.37Å; R15-I19 HydrophobicContact CG-CD1 4.08Å; R15-I19 WeakPolarHBondContact O-CD1 3.2Å; R15-I19 VanDerWaalsContact O-CG1 3.25Å; R15-I19 WeakPolarHBondContact O-CG1 3.42Å; R15-I19 PolarHBondContact O-N 3.08Å |
| 16 | E | 87.8 | Confident | 78.2 | Confident | 81 Ų | 81 | 108.5 Ų | 108.5 | 38% | 0.379 | 54% | 0.538 | S | S | . | . | H | α-helix | trans | -75.8 | -38.5 | -176.5 | -73.7 | 60 | -147.1 | 0 | 0 | 110 | A12 Q13 E14 I19 M20 | A12-E16 VanDerWaalsContact CA-OE2 3.27Å; A12-E16 WeakPolarHBondContact CA-OE2 3.26Å; Q13-E16 PolarHBondContact N-OE2 3.35Å; Q13-E16 PolarHBondContact O-N 3.09Å; E14-E16 VanDerWaalsContact C-N 3.29Å; E14-E16 PolarHBondContact O-N 3.05Å; E16-I19 PolarHBondContact O-N 3.44Å; E16-M20 WeakPolarHBondContact O-CB 3.25Å; E16-M20 PolarHBondContact O-N 3.01Å |
| 17 | D | 87.8 | Confident | 78.2 | Confident | 74 Ų | 74 | 115.6 Ų | 115.6 | 40% | 0.396 | 55% | 0.554 | S | S | . | * | H | α-helix | trans | -62 | -46.4 | 171.1 | -172.1 | 59.6 | 0 | 0 | 0 | 110.6 | Q13 E14 I19 M20 K21 | Q13-D17 PolarHBondContact O-N 3.06Å; E14-D17 PolarHBondContact O-N 2.84Å; D17-I19 PolarHBondContact O-N 3.18Å; D17-M20 PolarHBondContact O-N 3.4Å; D17-M20 WeakPolarHBondContact OD1-CE 3.5Å; D17-K21 VanDerWaalsContact O-CG 3.29Å; D17-K21 WeakPolarHBondContact O-CG 3.29Å; D17-K21 PolarHBondContact O-N 3.48Å; D17-K21 VanDerWaalsContact OD1-CE 3.22Å; D17-K21 WeakPolarHBondContact OD1-CE 3.47Å; D17-K21 IonicContact OD1-NZ 3.9Å |
| 18 | I | 85.3 | Confident | 78.2 | Confident | 81 Ų | 81 | 117.9 Ų | 117.9 | 42% | 0.415 | 57% | 0.573 | S | S | . | * | H | α-helix | trans | -56.1 | -51.3 | 176.7 | -68.8 | 164.5 | 0 | 0 | 0 | 110.6 | E14 R15 M20 K21 Y22 | E14-I18 HydrophobicContact CG-CD1 4.02Å; E14-I18 WeakPolarHBondContact O-CD1 3.32Å; E14-I18 WeakPolarHBondContact O-CG1 3.41Å; E14-I18 PolarHBondContact O-N 2.96Å; R15-I18 PolarHBondContact O-N 3.37Å; I18-M20 VanDerWaalsContact C-N 3.32Å; I18-M20 PolarHBondContact O-N 3Å; I18-K21 PolarHBondContact O-N 3.36Å; I18-Y22 HydrophobicContact CG2-CD2 3.67Å; I18-Y22 HydrophobicContact CG2-CE2 3.79Å; I18-Y22 VanDerWaalsContact O-CD2 3.26Å; I18-Y22 WeakPolarHBondContact O-CD2 3.48Å; I18-Y22 PolarHBondContact O-N 3.45Å |
| 19 | I | 86.8 | Confident | 77.8 | Confident | 78 Ų | 78 | 119.2 Ų | 119.2 | 40% | 0.4 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -57.2 | -46.5 | 178.9 | -69.3 | 163.4 | 0 | 0 | 0 | 110.9 | R15 E16 D17 K21 Y22 E23 | R15-I19 HydrophobicContact CG-CD1 4.08Å; R15-I19 WeakPolarHBondContact O-CD1 3.2Å; R15-I19 VanDerWaalsContact O-CG1 3.25Å; R15-I19 WeakPolarHBondContact O-CG1 3.42Å; R15-I19 PolarHBondContact O-N 3.08Å; E16-I19 PolarHBondContact O-N 3.44Å; D17-I19 PolarHBondContact O-N 3.18Å; I19-K21 PolarHBondContact O-N 3.06Å; I19-Y22 PolarHBondContact O-N 3.11Å; I19-E23 WeakPolarHBondContact O-CB 3.2Å; I19-E23 PolarHBondContact O-N 3.11Å |
| 20 | M | 85.8 | Confident | 77.4 | Confident | 101 Ų | 101 | 122.4 Ų | 122.4 | 50% | 0.498 | 60% | 0.597 | S | S | . | * | H | α-helix | trans | -63.2 | -38.9 | -180 | -178.9 | 179.9 | 51.5 | 0 | 0 | 112.3 | E16 D17 I18 K24 | E16-M20 WeakPolarHBondContact O-CB 3.25Å; E16-M20 PolarHBondContact O-N 3.01Å; D17-M20 PolarHBondContact O-N 3.4Å; D17-M20 WeakPolarHBondContact OD1-CE 3.5Å; I18-M20 VanDerWaalsContact C-N 3.32Å; I18-M20 PolarHBondContact O-N 3Å; M20-K24 WeakPolarHBondContact O-CB 3.47Å; M20-K24 PolarHBondContact O-N 3.46Å |
| 21 | K | 82.9 | Confident | 77.1 | Confident | 134 Ų | 134 | 118.7 Ų | 118.7 | 58% | 0.583 | 60% | 0.597 | S | S | * | * | H | α-helix | trans | -66.3 | -42.2 | 176.1 | -63.3 | -59.1 | 172.9 | 178.7 | 0 | 111.7 | D17 I18 I19 | D17-K21 VanDerWaalsContact O-CG 3.29Å; D17-K21 WeakPolarHBondContact O-CG 3.29Å; D17-K21 PolarHBondContact O-N 3.48Å; D17-K21 VanDerWaalsContact OD1-CE 3.22Å; D17-K21 WeakPolarHBondContact OD1-CE 3.47Å; D17-K21 IonicContact OD1-NZ 3.9Å; I18-K21 PolarHBondContact O-N 3.36Å; I19-K21 PolarHBondContact O-N 3.06Å |
| 22 | Y | 75.8 | Confident | 76.7 | Confident | 134 Ų | 134 | 117.2 Ų | 117.2 | 53% | 0.525 | 60% | 0.597 | S | S | . | * | H | α-helix | trans | -69.1 | -43.9 | 178.7 | -85.2 | -76.7 | 0 | 0 | 0 | 111.7 | I18 I19 K24 G25 H26 | I18-Y22 HydrophobicContact CG2-CD2 3.67Å; I18-Y22 HydrophobicContact CG2-CE2 3.79Å; I18-Y22 VanDerWaalsContact O-CD2 3.26Å; I18-Y22 WeakPolarHBondContact O-CD2 3.48Å; I18-Y22 PolarHBondContact O-N 3.45Å; I19-Y22 PolarHBondContact O-N 3.11Å; Y22-K24 PolarHBondContact O-N 3.42Å; Y22-G25 PolarHBondContact O-N 3.14Å; Y22-H26 AromaticContact CD1-CD2 3.96Å; Y22-H26 AromaticContact CD1-CE1 3.32Å; Y22-H26 WeakPolarHBondContact CD1-CE1 3.49Å; Y22-H26 AromaticContact CD1-CG 3.96Å; Y22-H26 AromaticContact CD1-ND1 3.55Å; Y22-H26 AromaticContact CD1-NE2 3.58Å; Y22-H26 AromaticContact CE1-CE1 3.41Å; Y22-H26 VanDerWaalsContact CE1-CE1 3.41Å; Y22-H26 WeakPolarHBondContact CE1-CE1 3.27Å; Y22-H26 AromaticContact CE1-NE2 3.53Å; Y22-H26 VanDerWaalsContact O-CB 3.3Å; Y22-H26 WeakPolarHBondContact O-CB 3.42Å; Y22-H26 PolarHBondContact O-N 2.76Å |
| 23 | E | 78.9 | Confident | 76.3 | Confident | 160 Ų | 160 | 121.4 Ų | 121.4 | 75% | 0.748 | 61% | 0.612 | S | S | * | * | H | α-helix | trans | -62.4 | -41.6 | 177.3 | -175.5 | 173.2 | -159.9 | 0 | 0 | 112.2 | I19 G25 | I19-E23 WeakPolarHBondContact O-CB 3.2Å; I19-E23 PolarHBondContact O-N 3.11Å; E23-G25 VanDerWaalsContact C-N 3.26Å; E23-G25 PolarHBondContact O-N 3.34Å |
| 24 | K | 75 | Confident | 75.9 | Confident | 190 Ų | 190 | 122.1 Ų | 122.1 | 83% | 0.826 | 61% | 0.613 | S | S | * | * | H | α-helix | trans | -71.4 | -13.4 | -175.9 | -168.7 | 170.3 | -179.3 | 178.7 | 0 | 114.3 | M20 Y22 | M20-K24 WeakPolarHBondContact O-CB 3.47Å; M20-K24 PolarHBondContact O-N 3.46Å; Y22-K24 PolarHBondContact O-N 3.42Å |
| 25 | G | 69.7 | Low | 75.3 | Confident | 44 Ų | 44 | 119.7 Ų | 119.7 | 45% | 0.454 | 61% | 0.612 | S | S | . | * | H | α-helix | trans | -134.1 | -20.9 | -170.9 | 0 | 0 | 0 | 0 | 0 | 117.3 | Y22 E23 R27 A28 | Y22-G25 PolarHBondContact O-N 3.14Å; E23-G25 VanDerWaalsContact C-N 3.26Å; E23-G25 PolarHBondContact O-N 3.34Å; G25-R27 VanDerWaalsContact C-N 3.35Å; G25-R27 PolarHBondContact O-N 3.32Å; G25-A28 PolarHBondContact O-N 3.24Å |
| 26 | H | 62.6 | Low | 74.7 | Confident | 135 Ų | 135 | 118.6 Ų | 118.6 | 63% | 0.625 | 62% | 0.624 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.2 | -14 | -167.4 | -106.2 | -162.6 | 0 | 0 | 0 | 116.3 | Y22 | Y22-H26 AromaticContact CD1-CD2 3.96Å; Y22-H26 AromaticContact CD1-CE1 3.32Å; Y22-H26 WeakPolarHBondContact CD1-CE1 3.49Å; Y22-H26 AromaticContact CD1-CG 3.96Å; Y22-H26 AromaticContact CD1-ND1 3.55Å; Y22-H26 AromaticContact CD1-NE2 3.58Å; Y22-H26 AromaticContact CE1-CE1 3.41Å; Y22-H26 VanDerWaalsContact CE1-CE1 3.41Å; Y22-H26 WeakPolarHBondContact CE1-CE1 3.27Å; Y22-H26 AromaticContact CE1-NE2 3.53Å; Y22-H26 VanDerWaalsContact O-CB 3.3Å; Y22-H26 WeakPolarHBondContact O-CB 3.42Å; Y22-H26 PolarHBondContact O-N 2.76Å |
| 27 | R | 59.9 | Low | 74.1 | Confident | 246 Ų | 246 | 124 Ų | 124 | 93% | 0.928 | 65% | 0.646 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -93.6 | -3.9 | 177.4 | -73.1 | -167.7 | 170.7 | -160.3 | -1.3 | 114.3 | G25 G29 | G25-R27 VanDerWaalsContact C-N 3.35Å; G25-R27 PolarHBondContact O-N 3.32Å; R27-G29 PolarHBondContact O-N 3.25Å |
| 28 | A | 60.1 | Low | 73.3 | Confident | 97 Ų | 97 | 126.2 Ų | 126.2 | 80% | 0.802 | 67% | 0.665 | S | S | * | * | S | Bend | trans | -86.5 | -3.5 | -167.4 | 0 | 0 | 0 | 0 | 0 | 115.4 | G25 | G25-A28 PolarHBondContact O-N 3.24Š|
| 29 | G | 61.1 | Low | 72.4 | Confident | 70 Ų | 70 | 131.5 Ų | 131.5 | 72% | 0.722 | 69% | 0.686 | S | S | * | * | S | Bend | trans | -148.5 | 3.4 | -172.9 | 0 | 0 | 0 | 0 | 0 | 116.8 | R27 P31 | R27-G29 PolarHBondContact O-N 3.25Å; G29-P31 WeakPolarHBondContact O-CD 3.37Å |
| 30 | L | 64.4 | Low | 71 | Confident | 141 Ų | 141 | 136.4 Ų | 136.4 | 74% | 0.738 | 70% | 0.699 | S | S | * | * | | | trans | -85.4 | 117.5 | 172.3 | -162.7 | 70.6 | 0 | 0 | 0 | 107.8 | E32 | L30-E32 PolarHBondContact O-N 2.98Š|
| 31 | P | 70.1 | Confident | 69.9 | Low | 106 Ų | 106 | 134.7 Ų | 134.7 | 69% | 0.688 | 70% | 0.697 | S | S | * | * | | | trans | -54.5 | 135.7 | 170.2 | 22.6 | -30.6 | 0 | 0 | 0 | 107.6 | G29 D33 | G29-P31 WeakPolarHBondContact O-CD 3.37Å; P31-D33 PolarHBondContact O-N 3.27Å |
| 32 | E | 71.4 | Confident | 68.9 | Low | 147 Ų | 147 | 137 Ų | 137 | 69% | 0.687 | 70% | 0.703 | S | S | * | * | | | trans | -45.7 | 119 | 174.4 | -80.9 | 160.6 | 151.9 | 0 | 0 | 108.4 | L30 K34 | L30-E32 PolarHBondContact O-N 2.98Å; E32-K34 VanDerWaalsContact C-N 3.31Å; E32-K34 HydrophobicContact CB-CD 4.33Å; E32-K34 WeakPolarHBondContact O-CG 3.37Å; E32-K34 PolarHBondContact O-N 3.41Å; E32-K34 IonicContact OE2-NZ 2.77Å; E32-K34 PolarHBondContact OE2-NZ 2.82Å |
| 33 | D | 75.3 | Confident | 68.1 | Low | 144 Ų | 144 | 136.2 Ų | 136.2 | 77% | 0.77 | 71% | 0.708 | S | S | * | * | | | trans | -56.2 | 99.9 | 177.6 | 178.7 | 11.7 | 0 | 0 | 0 | 107.6 | P31 G35 | P31-D33 PolarHBondContact O-N 3.27Å; D33-G35 PolarHBondContact O-N 3.47Å; D33-G35 VanDerWaalsContact O-N 3.09Å; D33-G35 PolarHBondContact OD1-N 2.93Å |
| 34 | K | 77.1 | Confident | 67.3 | Low | 161 Ų | 161 | 135.9 Ų | 135.9 | 70% | 0.7 | 71% | 0.711 | S | S | * | * | | | trans | -78.3 | 18.2 | 179.8 | -62.9 | -53.3 | 177.5 | -168.9 | 0 | 111.4 | E32 | E32-K34 VanDerWaalsContact C-N 3.31Å; E32-K34 HydrophobicContact CB-CD 4.33Å; E32-K34 WeakPolarHBondContact O-CG 3.37Å; E32-K34 PolarHBondContact O-N 3.41Å; E32-K34 IonicContact OE2-NZ 2.77Å; E32-K34 PolarHBondContact OE2-NZ 2.82Å |
| 35 | G | 74.2 | Confident | 66.7 | Low | 38 Ų | 38 | 132.3 Ų | 132.3 | 39% | 0.392 | 70% | 0.701 | S | S | . | * | | | trans | 60.5 | 174.8 | 179.8 | 0 | 0 | 0 | 0 | 0 | 112.5 | D33 K37 | D33-G35 PolarHBondContact O-N 3.47Å; D33-G35 VanDerWaalsContact O-N 3.09Å; D33-G35 PolarHBondContact OD1-N 2.93Å; G35-K37 PolarHBondContact O-N 3.11Å |
| 36 | P | 76.9 | Confident | 66.4 | Low | 129 Ų | 129 | 132.8 Ų | 132.8 | 84% | 0.838 | 70% | 0.695 | S | S | * | * | S | Bend | trans | -59.5 | 126.7 | 172.4 | -18.2 | 30.2 | 0 | 0 | 0 | 109.7 | | |
| 37 | K | 75.9 | Confident | 66.5 | Low | 193 Ų | 193 | 130.2 Ų | 130.2 | 84% | 0.839 | 69% | 0.686 | S | S | * | * | | | trans | -59.1 | 127.2 | 174.4 | -159.8 | 157.7 | -173 | 166.1 | 0 | 108.2 | G35 F39 | G35-K37 PolarHBondContact O-N 3.11Å; K37-F39 PolarHBondContact O-N 3.36Å |
| 38 | P | 69.6 | Low | 66.9 | Low | 122 Ų | 122 | 126.1 Ų | 126.1 | 79% | 0.792 | 68% | 0.677 | S | S | * | * | | | trans | -55.2 | 115.1 | -179.7 | -24.5 | 32.2 | 0 | 0 | 0 | 109.6 | R40 | P38-R40 PolarHBondContact O-N 3.44Š|
| 39 | F | 67.4 | Low | 67.6 | Low | 192 Ų | 192 | 127.2 Ų | 127.2 | 84% | 0.842 | 67% | 0.669 | S | S | * | * | | | trans | -67.1 | 117.6 | 175.9 | -173 | -98.8 | 0 | 0 | 0 | 107.5 | K37 S41 | K37-F39 PolarHBondContact O-N 3.36Å; F39-S41 VanDerWaalsContact C-N 3.29Å; F39-S41 PolarHBondContact O-N 3.29Å |
| 40 | R | 56.9 | Low | 67.9 | Low | 181 Ų | 181 | 126.4 Ų | 126.4 | 68% | 0.683 | 66% | 0.66 | S | S | * | * | | | trans | -71.7 | 89.1 | 177.3 | -164.9 | 177.9 | -154.9 | -123.3 | 2.2 | 108.3 | P38 Y42 | P38-R40 PolarHBondContact O-N 3.44Å; R40-Y42 HydrophobicContact CG-CE2 4.5Å; R40-Y42 PolarHBondContact NH1-OH 3.41Å; R40-Y42 PolarHBondContact O-N 3.45Å |
| 41 | S | 62.3 | Low | 68.2 | Low | 64 Ų | 64 | 124.8 Ų | 124.8 | 45% | 0.448 | 65% | 0.651 | S | S | . | * | | | trans | -70.4 | 117.3 | 173.1 | -175.5 | 0 | 0 | 0 | 0 | 109.4 | F39 N43 | F39-S41 VanDerWaalsContact C-N 3.29Å; F39-S41 PolarHBondContact O-N 3.29Å; S41-N43 PolarHBondContact O-N 3.05Å |
| 42 | Y | 62.1 | Low | 68.4 | Low | 183 Ų | 183 | 124.3 Ų | 124.3 | 72% | 0.718 | 65% | 0.646 | S | S | * | * | S | Bend | trans | -83.8 | 70.8 | 165 | -67.1 | -89.8 | 0 | 0 | 0 | 108.7 | R40 | R40-Y42 HydrophobicContact CG-CE2 4.5Å; R40-Y42 PolarHBondContact NH1-OH 3.41Å; R40-Y42 PolarHBondContact O-N 3.45Å |
| 43 | N | 59.7 | Low | 67.8 | Low | 117 Ų | 117 | 124.8 Ų | 124.8 | 63% | 0.626 | 65% | 0.649 | S | S | * | * | | | trans | -169.3 | 110.6 | 158.2 | -119.3 | -26.8 | 0 | 0 | 0 | 109.4 | S41 N45 | S41-N43 PolarHBondContact O-N 3.05Å; N43-N45 PolarHBondContact O-N 3.11Å; N43-N45 VanDerWaalsContact O-N 3.11Å |
| 44 | N | 62.2 | Low | 67.1 | Low | 153 Ų | 153 | 123 Ų | 123 | 82% | 0.818 | 65% | 0.648 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -82.1 | 18.9 | -167 | -69.3 | 2.9 | 0 | 0 | 0 | 114.9 | | |
| 45 | N | 61.6 | Low | 66.2 | Low | 116 Ų | 116 | 118.7 Ų | 118.7 | 62% | 0.62 | 65% | 0.649 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -120.1 | 20.2 | 180 | -73.3 | -18.9 | 0 | 0 | 0 | 113 | N43 V52 Q53 | N43-N45 PolarHBondContact O-N 3.11Å; N43-N45 VanDerWaalsContact O-N 3.11Å; N45-V52 WeakPolarHBondContact O-CA 3.4Å; N45-Q53 PolarHBondContact O-N 2.85Å |
| 46 | V | 64.4 | Low | 64.7 | Low | 54 Ų | 54 | 124.4 Ų | 124.4 | 33% | 0.327 | 67% | 0.665 | S | S | . | * | B | Isolated β-bridge | trans | -107.4 | 119.5 | 179.5 | -170.8 | 0 | 0 | 0 | 0 | 108 | G50 I51 V52 | V46-G50 WeakPolarHBondContact CG1-O 3.26Å; V46-I51 WeakPolarHBondContact CA-O 3.44Å; V46-V52 HydrophobicContact CG2-CG2 3.81Å |
| 47 | D | 65.3 | Low | 63.1 | Low | 80 Ų | 80 | 123.4 Ų | 123.4 | 43% | 0.428 | 66% | 0.659 | S | S | . | * | | | trans | -64.8 | 167.4 | 175.1 | -168.1 | 19.6 | 0 | 0 | 0 | 111.2 | L49 G50 I51 | D47-L49 PolarHBondContact O-N 2.98Å; D47-G50 PolarHBondContact O-N 3.07Å; D47-I51 PolarHBondContact N-O 3.35Å; D47-I51 VanDerWaalsContact N-O 3.11Å |
| 48 | H | 68.2 | Low | 61.5 | Low | 160 Ų | 160 | 119.3 Ų | 119.3 | 74% | 0.741 | 65% | 0.652 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -54.4 | -16.4 | 175 | 64.2 | -75.4 | 0 | 0 | 0 | 113.9 | | |
| 49 | L | 74.7 | Confident | 60.5 | Low | 120 Ų | 120 | 123 Ų | 123 | 63% | 0.628 | 66% | 0.656 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -91.4 | 1.5 | 174.4 | -59.2 | 178.2 | 0 | 0 | 0 | 114.5 | D47 I51 | D47-L49 PolarHBondContact O-N 2.98Å; L49-I51 HydrophobicContact CB-CD1 4.39Å; L49-I51 HydrophobicContact CB-CG1 4.31Å |
| 50 | G | 66.4 | Low | 59.3 | Low | 53 Ų | 53 | 123.1 Ų | 123.1 | 55% | 0.546 | 66% | 0.659 | S | S | . | * | S | Bend | trans | 82.9 | 9.5 | 179.6 | 0 | 0 | 0 | 0 | 0 | 114.9 | V46 D47 | V46-G50 WeakPolarHBondContact CG1-O 3.26Å; D47-G50 PolarHBondContact O-N 3.07Å |
| 51 | I | 71.1 | Confident | 58.8 | Low | 107 Ų | 107 | 117.4 Ų | 117.4 | 55% | 0.549 | 66% | 0.656 | S | S | . | * | | | trans | -92.8 | 123.5 | -175 | -54.9 | 179.5 | 0 | 0 | 0 | 110.5 | V46 D47 L49 | V46-I51 WeakPolarHBondContact CA-O 3.44Å; D47-I51 PolarHBondContact N-O 3.35Å; D47-I51 VanDerWaalsContact N-O 3.11Å; L49-I51 HydrophobicContact CB-CD1 4.39Å; L49-I51 HydrophobicContact CB-CG1 4.31Å |
| 52 | V | 74.7 | Confident | 58.1 | Low | 96 Ų | 96 | 122.9 Ų | 122.9 | 58% | 0.582 | 68% | 0.675 | S | S | * | * | B | Isolated β-bridge | trans | -78.7 | 117.2 | 171 | 173.4 | 0 | 0 | 0 | 0 | 109 | N45 V46 S54 | N45-V52 WeakPolarHBondContact O-CA 3.4Å; V46-V52 HydrophobicContact CG2-CG2 3.81Å; V52-S54 PolarHBondContact O-N 3.18Å; V52-S54 VanDerWaalsContact O-N 3.07Å |
| 53 | Q | 58.4 | Low | 57.4 | Low | 158 Ų | 158 | 121.3 Ų | 121.3 | 74% | 0.738 | 68% | 0.679 | S | S | * | * | | | trans | -83.6 | 86.3 | 179.9 | -148.5 | 155.3 | 11.6 | 0 | 0 | 110.3 | N45 G55 | N45-Q53 PolarHBondContact O-N 2.85Å; Q53-G55 PolarHBondContact O-N 3.03Å |
| 54 | S | 60 | Low | 56.6 | Low | 107 Ų | 107 | 121.6 Ų | 121.6 | 75% | 0.748 | 69% | 0.69 | S | S | * | * | | | trans | -80.5 | 102.9 | 169.3 | 62.3 | 0 | 0 | 0 | 0 | 109.7 | V52 | V52-S54 PolarHBondContact O-N 3.18Å; V52-S54 VanDerWaalsContact O-N 3.07Å |
| 55 | G | 57.7 | Low | 55.8 | Low | 70 Ų | 70 | 119.3 Ų | 119.3 | 72% | 0.722 | 69% | 0.686 | S | S | * | * | | | trans | 65.9 | 100.3 | 160.7 | 0 | 0 | 0 | 0 | 0 | 116.3 | Q53 | Q53-G55 PolarHBondContact O-N 3.03Š|
| 56 | Q | 42.8 | Very low | 55.4 | Low | 157 Ų | 157 | 121.9 Ų | 121.9 | 73% | 0.734 | 70% | 0.699 | S | S | * | * | P | Polyproline II helix | trans | -61.1 | 128.8 | 169 | -175.2 | -176.4 | -77.1 | 0 | 0 | 111.5 | | |
| 57 | P | 44 | Very low | 54.8 | Low | 108 Ų | 108 | 124.8 Ų | 124.8 | 70% | 0.701 | 72% | 0.717 | S | S | * | * | P | Polyproline II helix | trans | -78.4 | 142.7 | 158.9 | 31.9 | -28.1 | 0 | 0 | 0 | 108.8 | | |
| 58 | P | 43 | Very low | 54.1 | Low | 107 Ų | 107 | 126.2 Ų | 126.2 | 70% | 0.695 | 73% | 0.73 | S | S | * | * | P | Polyproline II helix | trans | -65.6 | 142.7 | -175.6 | 30.4 | -33.1 | 0 | 0 | 0 | 109.5 | Q60 | P58-Q60 PolarHBondContact O-N 3.07Š|
| 59 | F | 47.6 | Very low | 53.8 | Low | 201 Ų | 201 | 126.5 Ų | 126.5 | 88% | 0.882 | 74% | 0.737 | S | S | * | * | | | trans | -32.4 | 111 | 172.6 | -90.7 | -101.6 | 0 | 0 | 0 | 113.2 | | |
| 60 | Q | 42.1 | Very low | 52.9 | Low | 193 Ų | 193 | 129.5 Ų | 129.5 | 90% | 0.902 | 75% | 0.747 | S | S | * | * | | | trans | -107.8 | 104.5 | 149.4 | -72.2 | 176.1 | -74.5 | 0 | 0 | 104.1 | P58 | P58-Q60 PolarHBondContact O-N 3.07Š|
| 61 | G | 47.3 | Very low | 52.7 | Low | 61 Ų | 61 | 133.2 Ų | 133.2 | 63% | 0.629 | 76% | 0.759 | S | S | * | * | | | | 79.7 | 76.1 | 64 | 0 | 0 | 0 | 0 | 0 | 109 | | |
| 62 | Q | 46.8 | Very low | 52 | Low | 180 Ų | 180 | 136.4 Ų | 136.4 | 84% | 0.841 | 77% | 0.772 | S | S | * | * | S | Bend | trans | 60.1 | 122 | 149.9 | -52.8 | -179.1 | 8.4 | 0 | 0 | 119.2 | | |
| 63 | N | 47.4 | Very low | 51.2 | Low | 150 Ų | 150 | 137.4 Ų | 137.4 | 80% | 0.802 | 78% | 0.78 | S | S | * | * | | | trans | 45.8 | 104 | 144.9 | -56 | -13.1 | 0 | 0 | 0 | 117.9 | | |
| 64 | S | 43.4 | Very low | 51.3 | Low | 122 Ų | 122 | 138.3 Ų | 138.3 | 85% | 0.853 | 79% | 0.785 | S | S | * | * | | | trans | -154 | 110.2 | 146.3 | -78.6 | 0 | 0 | 0 | 0 | 111.1 | | |
| 65 | S | 45 | Very low | 51.1 | Low | 106 Ų | 106 | 139 Ų | 139 | 74% | 0.741 | 78% | 0.784 | S | S | * | * | | | trans | 55.6 | 109.1 | 146.4 | -165.3 | 0 | 0 | 0 | 0 | 118.5 | T67 | S65-T67 PolarHBondContact O-N 3.49Š|
| 66 | L | 53.8 | Low | 51.3 | Low | 170 Ų | 170 | 141.7 Ų | 141.7 | 89% | 0.89 | 79% | 0.786 | S | S | * | * | | | trans | -50.6 | 106.3 | 159.2 | -64.9 | 168 | 0 | 0 | 0 | 111.2 | | |
| 67 | T | 50.6 | Low | 52.2 | Low | 115 Ų | 115 | 144.5 Ų | 144.5 | 71% | 0.706 | 79% | 0.79 | S | S | * | * | | | trans | -141 | 99.4 | 147.2 | 41.4 | 0 | 0 | 0 | 0 | 108.7 | S65 L69 | S65-T67 PolarHBondContact O-N 3.49Å; T67-L69 PolarHBondContact O-N 3.28Å |
| 68 | P | 50.8 | Low | 52.7 | Low | 109 Ų | 109 | 145.1 Ų | 145.1 | 71% | 0.708 | 79% | 0.794 | S | S | * | * | | | trans | -62.6 | 121.8 | 158.3 | -8.4 | 24 | 0 | 0 | 0 | 106.4 | Q70 | P68-Q70 PolarHBondContact O-N 3.13Š|
| 69 | L | 62.2 | Low | 53.4 | Low | 167 Ų | 167 | 149.1 Ų | 149.1 | 87% | 0.874 | 80% | 0.803 | S | S | * | * | | | trans | -55.7 | 106.6 | 165 | -72.3 | 167.2 | 0 | 0 | 0 | 106.6 | T67 V71 | T67-L69 PolarHBondContact O-N 3.28Å; L69-V71 PolarHBondContact O-N 3.18Å |
| 70 | Q | 56.1 | Low | 53.9 | Low | 182 Ų | 182 | 146 Ų | 146 | 85% | 0.85 | 80% | 0.801 | S | S | * | * | | | trans | -67.5 | 100.7 | 176.5 | -67.7 | -163.6 | 8.8 | 0 | 0 | 107.9 | P68 Q72 | P68-Q70 PolarHBondContact O-N 3.13Å; Q70-Q72 PolarHBondContact O-N 2.79Å |
| 71 | V | 62.8 | Low | 54.3 | Low | 132 Ų | 132 | 148.4 Ų | 148.4 | 80% | 0.8 | 80% | 0.802 | S | S | * | * | | | trans | -72.3 | 109.8 | 162.7 | 179.9 | 0 | 0 | 0 | 0 | 105.7 | L69 P73 | L69-V71 PolarHBondContact O-N 3.18Å; V71-P73 WeakPolarHBondContact O-CD 3.43Å |
| 72 | Q | 56.4 | Low | 54.6 | Low | 174 Ų | 174 | 147.3 Ų | 147.3 | 81% | 0.813 | 79% | 0.79 | S | S | * | * | | | trans | -64 | 122.7 | 172.1 | -66.8 | -155.3 | 84.7 | 0 | 0 | 108.2 | Q70 E74 | Q70-Q72 PolarHBondContact O-N 2.79Å; Q72-E74 PolarHBondContact O-N 3.05Å; Q72-E74 VanDerWaalsContact O-N 3.1Å |
| 73 | P | 57.1 | Low | 54.6 | Low | 116 Ų | 116 | 144.6 Ų | 144.6 | 75% | 0.753 | 79% | 0.788 | S | S | * | * | | | trans | -66.6 | 113.9 | 171.2 | 25.5 | -29.6 | 0 | 0 | 0 | 107.8 | V71 V75 | V71-P73 WeakPolarHBondContact O-CD 3.43Å; P73-V75 PolarHBondContact O-N 3.06Å; P73-V75 VanDerWaalsContact O-N 3.08Å |
| 74 | E | 59.8 | Low | 55 | Low | 178 Ų | 178 | 142 Ų | 142 | 83% | 0.832 | 78% | 0.782 | S | S | * | * | | | trans | -61.1 | 111.9 | 168.9 | -168.1 | 165.8 | 152.4 | 0 | 0 | 107.6 | Q72 V76 | Q72-E74 PolarHBondContact O-N 3.05Å; Q72-E74 VanDerWaalsContact O-N 3.1Å; E74-V76 VanDerWaalsContact C-N 3.32Å; E74-V76 PolarHBondContact O-N 3.06Å |
| 75 | V | 56.8 | Low | 55.4 | Low | 122 Ų | 122 | 147.8 Ų | 147.8 | 74% | 0.739 | 79% | 0.785 | S | S | * | * | | | trans | -67.3 | 95.8 | 176.7 | 172.9 | 0 | 0 | 0 | 0 | 107.4 | P73 R77 | P73-V75 PolarHBondContact O-N 3.06Å; P73-V75 VanDerWaalsContact O-N 3.08Å; V75-R77 PolarHBondContact O-N 2.88Å |
| 76 | V | 60.9 | Low | 55.9 | Low | 125 Ų | 125 | 150.1 Ų | 150.1 | 76% | 0.758 | 78% | 0.784 | S | S | * | * | | | trans | -65 | 107.2 | 165.2 | -179.9 | 0 | 0 | 0 | 0 | 106.6 | E74 P78 | E74-V76 VanDerWaalsContact C-N 3.32Å; E74-V76 PolarHBondContact O-N 3.06Å; V76-P78 WeakPolarHBondContact O-CD 3.36Å |
| 77 | R | 63.2 | Low | 55.5 | Low | 216 Ų | 216 | 148.4 Ų | 148.4 | 82% | 0.815 | 78% | 0.783 | S | S | * | * | | | trans | -66.2 | 122.4 | 172.1 | -66.8 | -179.8 | 178 | -105.4 | -0.6 | 107.2 | V75 E79 | V75-R77 PolarHBondContact O-N 2.88Å; R77-E79 PolarHBondContact O-N 3.08Å |
| 78 | P | 53.5 | Low | 55.2 | Low | 121 Ų | 121 | 149.1 Ų | 149.1 | 79% | 0.786 | 79% | 0.787 | S | S | * | * | | | trans | -63.8 | 115.6 | 171.6 | 24.4 | -29.5 | 0 | 0 | 0 | 107.5 | V76 V80 | V76-P78 WeakPolarHBondContact O-CD 3.36Å; P78-V80 PolarHBondContact O-N 3.1Å |
| 79 | E | 58.4 | Low | 55.1 | Low | 192 Ų | 192 | 147.4 Ų | 147.4 | 90% | 0.897 | 79% | 0.789 | S | S | * | * | | | trans | -54.4 | 115.4 | 164.1 | -90.7 | -171.3 | 148 | 0 | 0 | 107.1 | R77 W81 | R77-E79 PolarHBondContact O-N 3.08Å; E79-W81 PolarHBondContact O-N 2.95Å; E79-W81 VanDerWaalsContact O-N 3.13Å |
| 80 | V | 58.5 | Low | 54.3 | Low | 136 Ų | 136 | 147.3 Ų | 147.3 | 82% | 0.824 | 79% | 0.786 | S | S | * | * | | | trans | -60.9 | 117.5 | 170.1 | 69.4 | 0 | 0 | 0 | 0 | 106.4 | P78 G82 | P78-V80 PolarHBondContact O-N 3.1Å; V80-G82 PolarHBondContact O-N 3.24Å |
| 81 | W | 48.9 | Very low | 54 | Low | 243 Ų | 243 | 147.7 Ų | 147.7 | 92% | 0.92 | 79% | 0.788 | S | S | * | * | | | trans | -68.4 | 85.1 | 171.7 | -177.8 | -92.4 | 0 | 0 | 0 | 108.2 | E79 | E79-W81 PolarHBondContact O-N 2.95Å; E79-W81 VanDerWaalsContact O-N 3.13Å |
| 82 | G | 54.6 | Low | 53.2 | Low | 38 Ų | 38 | 147.8 Ų | 147.8 | 39% | 0.392 | 79% | 0.789 | S | S | . | * | | | trans | -80.5 | 154.5 | 165.6 | 0 | 0 | 0 | 0 | 0 | 110 | V80 S84 | V80-G82 PolarHBondContact O-N 3.24Å; G82-S84 PolarHBondContact O-N 3.04Å |
| 83 | P | 46.2 | Very low | 52.9 | Low | 123 Ų | 123 | 143 Ų | 143 | 80% | 0.799 | 79% | 0.787 | S | S | * | * | | | trans | -63.6 | 129 | -177.5 | 27.2 | -31.9 | 0 | 0 | 0 | 109.9 | R85 | P83-R85 PolarHBondContact O-N 3.18Š|
| 84 | S | 55.3 | Low | 52.6 | Low | 96 Ų | 96 | 146.5 Ų | 146.5 | 67% | 0.671 | 80% | 0.798 | S | S | * | * | | | trans | -45.9 | 119.5 | 172.7 | -168.9 | 0 | 0 | 0 | 0 | 110.4 | G82 E86 | G82-S84 PolarHBondContact O-N 3.04Å; S84-E86 PolarHBondContact OG-OE1 3.27Å |
| 85 | R | 52.8 | Low | 51.6 | Low | 242 Ų | 242 | 141.8 Ų | 141.8 | 91% | 0.913 | 80% | 0.797 | S | S | * | * | | | trans | -132.5 | 100.9 | 165.1 | -122.1 | -179.1 | 173.6 | 169.6 | -1.5 | 108.6 | P83 | P83-R85 PolarHBondContact O-N 3.18Š|
| 86 | E | 54.5 | Low | 50.8 | Low | 156 Ų | 156 | 145.8 Ų | 145.8 | 73% | 0.729 | 81% | 0.808 | S | S | * | * | | | trans | -36.9 | 138.7 | 168.5 | -32.6 | -76.4 | 121.7 | 0 | 0 | 112.1 | S84 V88 | S84-E86 PolarHBondContact OG-OE1 3.27Å; E86-V88 PolarHBondContact O-N 2.9Å |
| 87 | P | 46.9 | Very low | 50.1 | Low | 134 Ų | 134 | 144 Ų | 144 | 87% | 0.87 | 81% | 0.806 | S | S | * | * | | | trans | -80.7 | 97.3 | 167.8 | 31.3 | -29.1 | 0 | 0 | 0 | 109.3 | | |
| 88 | V | 42.8 | Very low | 49.2 | Very low | 130 Ų | 130 | 139.8 Ų | 139.8 | 79% | 0.788 | 81% | 0.807 | S | S | * | * | | | trans | -92 | 122.3 | 156.3 | 100.7 | 0 | 0 | 0 | 0 | 107.7 | E86 | E86-V88 PolarHBondContact O-N 2.9Š|
| 89 | G | 50 | Low | 49 | Very low | 73 Ų | 73 | 137.5 Ų | 137.5 | 75% | 0.753 | 81% | 0.805 | S | S | * | * | | | trans | -62 | 136.5 | -176.9 | 0 | 0 | 0 | 0 | 0 | 112.7 | | |
| 90 | M | 44.9 | Very low | 48.2 | Very low | 165 Ų | 165 | 140.1 Ų | 140.1 | 81% | 0.813 | 81% | 0.807 | S | S | * | * | | | trans | -154.9 | 109.2 | 140 | 44.6 | -174 | 163.4 | 0 | 0 | 107.9 | T92 | M90-T92 PolarHBondContact O-N 3.37Š|
| 91 | E | 49.3 | Very low | 47.6 | Very low | 189 Ų | 189 | 139.2 Ų | 139.2 | 88% | 0.883 | 81% | 0.806 | S | S | * | * | | | trans | -51.6 | 117.8 | 164.9 | 58 | -143.8 | 84.2 | 0 | 0 | 111.7 | | |
| 92 | T | 45.3 | Very low | 47.5 | Very low | 135 Ų | 135 | 132.1 Ų | 132.1 | 83% | 0.828 | 80% | 0.799 | S | S | * | * | | | trans | -135.3 | 125.6 | 152.3 | 42 | 0 | 0 | 0 | 0 | 108.2 | M90 | M90-T92 PolarHBondContact O-N 3.37Š|
| 93 | G | 50 | Low | 46.7 | Very low | 74 Ų | 74 | 136.1 Ų | 136.1 | 76% | 0.763 | 82% | 0.816 | S | S | * | * | | | trans | -51 | 147.4 | -162.5 | 0 | 0 | 0 | 0 | 0 | 115.3 | | |
| 94 | L | 51.1 | Low | 46.5 | Very low | 189 Ų | 189 | 137.5 Ų | 137.5 | 99% | 0.99 | 82% | 0.816 | S | S | * | * | | | | 173.2 | 113.4 | 122.5 | -86.7 | 171.9 | 0 | 0 | 0 | 105.9 | | |
| 95 | G | 39.1 | Very low | 45.6 | Very low | 79 Ų | 79 | 138.3 Ų | 138.3 | 81% | 0.814 | 82% | 0.821 | S | S | * | * | | | trans | 141.9 | 74.4 | 176.6 | 0 | 0 | 0 | 0 | 0 | 112.7 | A97 | G95-A97 PolarHBondContact O-N 3.27Š|
| 96 | Q | 39.5 | Very low | 45 | Very low | 206 Ų | 206 | 131.3 Ų | 131.3 | 96% | 0.963 | 82% | 0.815 | S | S | * | * | | | trans | -69.8 | 111.9 | 170.4 | -168.5 | -173.8 | 108.5 | 0 | 0 | 109.4 | | |
| 97 | A | 46.1 | Very low | 44.4 | Very low | 87 Ų | 87 | 129.1 Ų | 129.1 | 72% | 0.719 | 82% | 0.817 | S | S | * | * | | | trans | -164.9 | 125.8 | 142 | 0 | 0 | 0 | 0 | 0 | 108 | G95 | G95-A97 PolarHBondContact O-N 3.27Š|
| 98 | P | 45.2 | Very low | 44.1 | Very low | 128 Ų | 128 | 131.4 Ų | 131.4 | 83% | 0.831 | 82% | 0.817 | S | S | * | * | | | | -145.4 | 137.6 | 113.8 | 31.6 | -14.4 | 0 | 0 | 0 | 112.5 | | |
| 99 | G | 49.3 | Very low | 44.2 | Very low | 72 Ų | 72 | 133.7 Ų | 133.7 | 74% | 0.742 | 82% | 0.818 | S | S | * | * | | | trans | -61.9 | 152.4 | 174.3 | 0 | 0 | 0 | 0 | 0 | 112.8 | | |
| 100 | R | 41 | Very low | 43.9 | Very low | 248 Ų | 248 | 138.2 Ų | 138.2 | 94% | 0.936 | 82% | 0.817 | S | S | * | * | | | trans | -170.5 | 110.2 | 145.2 | -106.6 | 167.1 | 154.8 | -150.4 | -10.9 | 111.4 | | |
| 101 | S | 45.7 | Very low | 43.9 | Very low | 116 Ų | 116 | 140.4 Ų | 140.4 | 81% | 0.811 | 82% | 0.816 | S | S | * | * | | | trans | 25.2 | 119.2 | 146.8 | -162.2 | 0 | 0 | 0 | 0 | 120.3 | | |
| 102 | A | 47.5 | Very low | 43.8 | Very low | 94 Ų | 94 | 136.8 Ų | 136.8 | 78% | 0.777 | 81% | 0.812 | S | S | * | * | | | trans | -152.8 | 101.8 | 142.5 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 103 | V | 38.3 | Very low | 43.6 | Very low | 122 Ų | 122 | 134 Ų | 134 | 74% | 0.739 | 81% | 0.81 | S | S | * | * | | | trans | 20 | 130.9 | 136.1 | -78.3 | 0 | 0 | 0 | 0 | 122.3 | | |
| 104 | L | 40.8 | Very low | 43.1 | Very low | 152 Ų | 152 | 135.6 Ų | 135.6 | 80% | 0.796 | 82% | 0.816 | S | S | * | * | | | trans | 88.3 | 102.1 | 137.9 | -64.9 | 165.4 | 0 | 0 | 0 | 121.2 | | |
| 105 | S | 38 | Very low | 43 | Very low | 113 Ų | 113 | 135.1 Ų | 135.1 | 79% | 0.79 | 84% | 0.839 | S | S | * | * | | | | 70 | 144 | 117.1 | -71.8 | 0 | 0 | 0 | 0 | 123.7 | | |
| 106 | A | 38.8 | Very low | 43.2 | Very low | 95 Ų | 95 | 138 Ų | 138 | 79% | 0.785 | 84% | 0.841 | S | S | * | * | | | trans | 84.7 | 108.5 | 162.3 | 0 | 0 | 0 | 0 | 0 | 115.4 | | |
| 107 | S | 42 | Very low | 43.4 | Very low | 111 Ų | 111 | 134.4 Ų | 134.4 | 78% | 0.776 | 83% | 0.834 | S | S | * | * | | | | 91.4 | 147.1 | 62.5 | -169.7 | 0 | 0 | 0 | 0 | 112.1 | | |
| 108 | E | 42.2 | Very low | 43.2 | Very low | 182 Ų | 182 | 137 Ų | 137 | 85% | 0.85 | 84% | 0.841 | S | S | * | * | | | trans | 90.7 | 107.3 | 175.3 | -52.9 | -173.6 | 101.8 | 0 | 0 | 114.7 | | |
| 109 | H | 44.3 | Very low | 43.1 | Very low | 177 Ų | 177 | 137.5 Ų | 137.5 | 82% | 0.819 | 84% | 0.841 | S | S | * | * | | | | 73.6 | 132.3 | 55.3 | -141.3 | 87.7 | 0 | 0 | 0 | 114.1 | | |
| 110 | K | 43.3 | Very low | 42.7 | Very low | 168 Ų | 168 | 141.6 Ų | 141.6 | 73% | 0.73 | 85% | 0.847 | S | S | * | * | | | trans | 101.7 | 111.9 | 175.9 | -60.3 | -93.7 | -177.1 | 169.4 | 0 | 113.8 | | |
| 111 | R | 44.8 | Very low | 42.8 | Very low | 211 Ų | 211 | 134.5 Ų | 134.5 | 80% | 0.796 | 84% | 0.842 | S | S | * | * | | | | 94 | 115.2 | 64.2 | 179.1 | -174.5 | -93.1 | -149.7 | -2.2 | 111.3 | | |
| 112 | S | 46.6 | Very low | 42.6 | Very low | 114 Ų | 114 | 135.9 Ų | 135.9 | 80% | 0.797 | 84% | 0.844 | S | S | * | * | | | trans | 38.4 | 139.6 | 151.5 | 79.2 | 0 | 0 | 0 | 0 | 121.4 | | |
| 113 | G | 41 | Very low | 42.2 | Very low | 76 Ų | 76 | 139.1 Ų | 139.1 | 78% | 0.784 | 85% | 0.849 | S | S | * | * | | | trans | 168.7 | 114.4 | 150.4 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 114 | A | 40.8 | Very low | 42.6 | Very low | 107 Ų | 107 | 140.5 Ų | 140.5 | 88% | 0.884 | 86% | 0.858 | S | S | * | * | | | trans | -67.6 | 157.3 | 169.9 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 115 | A | 48 | Very low | 42.7 | Very low | 180 Ų | 180 | 139.5 Ų | 139.5 | 100% | 1.488 | 86% | 0.864 | S | S | * | * | | | trans | -159 | 0 | 136.9 | 0 | 0 | 0 | 0 | 0 | 108.4 | | |