| 1 | M | 54 | Low | 57.9 | Low | 193 Ų | 193 | 132.7 Ų | 132.7 | 95% | 0.951 | 65% | 0.654 | S | S | * | * | | | | 0 | 2.1 | 0 | -72.8 | 69.5 | -171 | 0 | 0 | 114.4 | W3 F4 | M1-W3 VanDerWaalsContact C-N 3.35Å; M1-W3 PolarHBondContact O-N 3.38Å; M1-F4 PolarHBondContact O-N 3.26Å |
| 2 | R | 65.9 | Low | 57.9 | Low | 226 Ų | 226 | 135.6 Ų | 135.6 | 85% | 0.853 | 66% | 0.661 | S | S | * | * | H | α-helix | trans | -71.7 | -18.8 | -172 | -70.7 | 179.3 | 161.6 | -139.9 | -4.8 | 116.4 | F4 | R2-F4 VanDerWaalsContact C-N 3.34Å |
| 3 | W | 58.1 | Low | 58.4 | Low | 204 Ų | 204 | 129.8 Ų | 129.8 | 77% | 0.773 | 65% | 0.649 | S | S | * | * | H | α-helix | trans | -77.2 | -23.7 | 179.9 | 65.5 | -99.1 | 0 | 0 | 0 | 112.4 | M1 | M1-W3 VanDerWaalsContact C-N 3.35Å; M1-W3 PolarHBondContact O-N 3.38Å |
| 4 | F | 54.4 | Low | 59.3 | Low | 111 Ų | 111 | 123.8 Ų | 123.8 | 49% | 0.487 | 64% | 0.636 | S | S | . | * | H | α-helix | trans | -75.1 | -41.6 | -179.1 | -169 | -100 | 0 | 0 | 0 | 111.6 | M1 R2 S6 S7 Y8 | M1-F4 PolarHBondContact O-N 3.26Å; R2-F4 VanDerWaalsContact C-N 3.34Å; F4-S6 VanDerWaalsContact C-N 3.25Å; F4-S6 PolarHBondContact O-N 3.09Å; F4-S7 PolarHBondContact O-N 2.82Å; F4-Y8 HydrophobicContact CD1-CE2 4.24Å; F4-Y8 HydrophobicContact CD2-CE2 4.34Å; F4-Y8 AromaticContact CE1-CE2 3.85Å; F4-Y8 HydrophobicContact CE1-CE2 3.85Å; F4-Y8 AromaticContact CE2-CE2 3.97Å; F4-Y8 HydrophobicContact CE2-CE2 3.97Å; F4-Y8 HydrophobicContact CG-CE2 4.47Å; F4-Y8 AromaticContact CZ-CE2 3.7Å; F4-Y8 HydrophobicContact CZ-CE2 3.7Å; F4-Y8 AromaticContact CZ-CZ 3.98Å; F4-Y8 VanDerWaalsContact O-CD2 3.25Å; F4-Y8 WeakPolarHBondContact O-CD2 3.28Å |
| 5 | E | 53 | Low | 60.3 | Low | 149 Ų | 149 | 121.8 Ų | 121.8 | 70% | 0.696 | 63% | 0.631 | S | S | * | * | H | α-helix | trans | -69.1 | -20.1 | 177.2 | -76.8 | 167.5 | 111.6 | 0 | 0 | 113.7 | S7 | E5-S7 VanDerWaalsContact C-N 3.31Å; E5-S7 PolarHBondContact O-N 3.06Å |
| 6 | S | 55.5 | Low | 61.3 | Low | 90 Ų | 90 | 118.1 Ų | 118.1 | 63% | 0.629 | 62% | 0.624 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.3 | -16.6 | -180 | -168.1 | 0 | 0 | 0 | 0 | 113.6 | F4 P9 | F4-S6 VanDerWaalsContact C-N 3.25Å; F4-S6 PolarHBondContact O-N 3.09Å; S6-P9 VanDerWaalsContact O-CD 3.26Å; S6-P9 WeakPolarHBondContact O-CD 3.33Å |
| 7 | S | 60 | Low | 62.1 | Low | 80 Ų | 80 | 120.1 Ų | 120.1 | 56% | 0.559 | 63% | 0.629 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -97.2 | -6.1 | -168.6 | -160.8 | 0 | 0 | 0 | 0 | 114.9 | F4 E5 P9 | F4-S7 PolarHBondContact O-N 2.82Å; E5-S7 VanDerWaalsContact C-N 3.31Å; E5-S7 PolarHBondContact O-N 3.06Å; S7-P9 VanDerWaalsContact C-CD 3.48Å |
| 8 | Y | 59.5 | Low | 62.9 | Low | 118 Ų | 118 | 119.3 Ų | 119.3 | 46% | 0.463 | 63% | 0.625 | S | S | . | * | S | Bend | trans | -105.4 | -3.1 | -176.4 | -67.4 | -86 | 0 | 0 | 0 | 117.9 | F4 S10 L11 | F4-Y8 HydrophobicContact CD1-CE2 4.24Å; F4-Y8 HydrophobicContact CD2-CE2 4.34Å; F4-Y8 AromaticContact CE1-CE2 3.85Å; F4-Y8 HydrophobicContact CE1-CE2 3.85Å; F4-Y8 AromaticContact CE2-CE2 3.97Å; F4-Y8 HydrophobicContact CE2-CE2 3.97Å; F4-Y8 HydrophobicContact CG-CE2 4.47Å; F4-Y8 AromaticContact CZ-CE2 3.7Å; F4-Y8 HydrophobicContact CZ-CE2 3.7Å; F4-Y8 AromaticContact CZ-CZ 3.98Å; F4-Y8 VanDerWaalsContact O-CD2 3.25Å; F4-Y8 WeakPolarHBondContact O-CD2 3.28Å; Y8-S10 PolarHBondContact O-N 3.46Å; Y8-L11 HydrophobicContact CD1-CD1 3.85Å; Y8-L11 HydrophobicContact CE1-CD1 4.23Å |
| 9 | P | 57.9 | Low | 63.7 | Low | 90 Ų | 90 | 116.2 Ų | 116.2 | 58% | 0.584 | 62% | 0.618 | S | S | * | * | H | α-helix | trans | -72.5 | -26.9 | -176.1 | 26.6 | -30.5 | 0 | 0 | 0 | 113.4 | S6 S7 | S6-P9 VanDerWaalsContact O-CD 3.26Å; S6-P9 WeakPolarHBondContact O-CD 3.33Å; S7-P9 VanDerWaalsContact C-CD 3.48Å |
| 10 | S | 61.1 | Low | 64.5 | Low | 91 Ų | 91 | 115.9 Ų | 115.9 | 64% | 0.636 | 62% | 0.617 | S | S | * | * | H | α-helix | trans | -77.7 | -26.2 | 180 | 55.2 | 0 | 0 | 0 | 0 | 113.8 | Y8 | Y8-S10 PolarHBondContact O-N 3.46Å |
| 11 | L | 57.3 | Low | 65.1 | Low | 108 Ų | 108 | 113 Ų | 113 | 57% | 0.565 | 61% | 0.609 | S | S | * | * | H | α-helix | trans | -72.1 | -32.4 | 178.3 | -69.4 | 170.3 | 0 | 0 | 0 | 111.7 | Y8 V15 | Y8-L11 HydrophobicContact CD1-CD1 3.85Å; Y8-L11 HydrophobicContact CE1-CD1 4.23Å; L11-V15 WeakPolarHBondContact O-CG2 3.17Å; L11-V15 PolarHBondContact O-N 2.61Å |
| 12 | F | 58.3 | Low | 65.9 | Low | 167 Ų | 167 | 109 Ų | 109 | 73% | 0.732 | 59% | 0.591 | S | S | * | * | H | α-helix | trans | -70.9 | -38.4 | 179.7 | -112.8 | -92.3 | 0 | 0 | 0 | 113 | G14 V15 A16 | F12-G14 PolarHBondContact O-N 3.13Å; F12-V15 PolarHBondContact O-N 3.02Å; F12-A16 PolarHBondContact O-N 2.78Å |
| 13 | A | 64.6 | Low | 66.2 | Low | 61 Ų | 61 | 104 Ų | 104 | 50% | 0.504 | 58% | 0.581 | S | S | . | * | H | α-helix | trans | -62.3 | -42.5 | 177.3 | 0 | 0 | 0 | 0 | 0 | 111.8 | V15 A16 E17 | A13-V15 PolarHBondContact O-N 3.2Å; A13-A16 PolarHBondContact O-N 3.12Å; A13-E17 VanDerWaalsContact O-CG 3.29Å; A13-E17 WeakPolarHBondContact O-CG 3.31Å; A13-E17 PolarHBondContact O-N 3.07Å |
| 14 | G | 70.4 | Confident | 66.4 | Low | 45 Ų | 45 | 98.4 Ų | 98.4 | 46% | 0.464 | 57% | 0.573 | S | S | . | * | H | α-helix | trans | -68.7 | -32.5 | 178.7 | 0 | 0 | 0 | 0 | 0 | 114.1 | F12 L18 | F12-G14 PolarHBondContact O-N 3.13Å; G14-L18 WeakPolarHBondContact O-CB 3.32Å; G14-L18 PolarHBondContact O-N 2.76Å |
| 15 | V | 73.7 | Confident | 66.7 | Low | 94 Ų | 94 | 101.3 Ų | 101.3 | 57% | 0.57 | 59% | 0.586 | S | S | * | * | H | α-helix | trans | -69.3 | -39.6 | 177 | 172.3 | 0 | 0 | 0 | 0 | 111.3 | L11 F12 A13 L18 A19 | L11-V15 WeakPolarHBondContact O-CG2 3.17Å; L11-V15 PolarHBondContact O-N 2.61Å; F12-V15 PolarHBondContact O-N 3.02Å; A13-V15 PolarHBondContact O-N 3.2Å; V15-L18 PolarHBondContact O-N 3.46Å; V15-A19 WeakPolarHBondContact O-CB 3.18Å; V15-A19 PolarHBondContact O-N 2.91Å |
| 16 | A | 76.5 | Confident | 66.9 | Low | 63 Ų | 63 | 97.7 Ų | 97.7 | 52% | 0.521 | 58% | 0.577 | S | S | . | * | H | α-helix | trans | -62.7 | -47.5 | 176.4 | 0 | 0 | 0 | 0 | 0 | 111.5 | F12 A13 L18 A19 D20 | F12-A16 PolarHBondContact O-N 2.78Å; A13-A16 PolarHBondContact O-N 3.12Å; A16-L18 VanDerWaalsContact C-N 3.29Å; A16-L18 PolarHBondContact O-N 3.42Å; A16-A19 PolarHBondContact O-N 3.22Å; A16-D20 PolarHBondContact O-N 3.21Å |
| 17 | E | 75.1 | Confident | 67 | Low | 151 Ų | 151 | 96 Ų | 96 | 71% | 0.706 | 57% | 0.565 | S | S | * | * | H | α-helix | trans | -60.7 | -38.4 | 176.1 | -64.9 | -91.2 | 106.8 | 0 | 0 | 111.6 | A13 A21 | A13-E17 VanDerWaalsContact O-CG 3.29Å; A13-E17 WeakPolarHBondContact O-CG 3.31Å; A13-E17 PolarHBondContact O-N 3.07Å; E17-A21 WeakPolarHBondContact O-CB 3.33Å; E17-A21 PolarHBondContact O-N 3.15Å |
| 18 | L | 77.1 | Confident | 66.7 | Low | 107 Ų | 107 | 97.7 Ų | 97.7 | 56% | 0.56 | 57% | 0.572 | S | S | * | * | H | α-helix | trans | -67.9 | -40.6 | 176.6 | -177.8 | 64.1 | 0 | 0 | 0 | 112.3 | G14 V15 A16 A21 L22 | G14-L18 WeakPolarHBondContact O-CB 3.32Å; G14-L18 PolarHBondContact O-N 2.76Å; V15-L18 PolarHBondContact O-N 3.46Å; A16-L18 VanDerWaalsContact C-N 3.29Å; A16-L18 PolarHBondContact O-N 3.42Å; L18-A21 PolarHBondContact O-N 3.01Å; L18-L22 HydrophobicContact CD1-CD1 4.49Å; L18-L22 HydrophobicContact CD1-CG 4.44Å; L18-L22 HydrophobicContact CG-CD1 4.2Å; L18-L22 WeakPolarHBondContact O-CB 3.19Å; L18-L22 VanDerWaalsContact O-CG 3.31Å; L18-L22 WeakPolarHBondContact O-CG 3.39Å; L18-L22 PolarHBondContact O-N 3.27Å |
| 19 | A | 78.7 | Confident | 66.6 | Low | 60 Ų | 60 | 102 Ų | 102 | 50% | 0.496 | 59% | 0.587 | S | S | . | * | H | α-helix | trans | -63.5 | -42.9 | 177.7 | 0 | 0 | 0 | 0 | 0 | 111.4 | V15 A16 L22 D23 | V15-A19 WeakPolarHBondContact O-CB 3.18Å; V15-A19 PolarHBondContact O-N 2.91Å; A16-A19 PolarHBondContact O-N 3.22Å; A19-L22 PolarHBondContact O-N 3.32Å; A19-D23 PolarHBondContact O-N 2.94Å |
| 20 | D | 78.8 | Confident | 66.5 | Low | 109 Ų | 109 | 105.1 Ų | 105.1 | 58% | 0.583 | 59% | 0.591 | S | S | * | * | H | α-helix | trans | -65 | -43.9 | 176.7 | -166.5 | 83.2 | 0 | 0 | 0 | 112.1 | A16 L22 D23 S24 | A16-D20 PolarHBondContact O-N 3.21Å; D20-L22 VanDerWaalsContact C-N 3.33Å; D20-L22 PolarHBondContact O-N 3.02Å; D20-D23 PolarHBondContact O-N 3.22Å; D20-S24 PolarHBondContact O-N 3.02Å; D20-S24 VanDerWaalsContact O-N 3.08Å; D20-S24 PolarHBondContact O-OG 3.38Å |
| 21 | A | 76.9 | Confident | 66.4 | Low | 55 Ų | 55 | 107.2 Ų | 107.2 | 46% | 0.455 | 60% | 0.596 | S | S | . | * | H | α-helix | trans | -64.6 | -34.3 | 175.5 | 0 | 0 | 0 | 0 | 0 | 113 | E17 L18 K25 | E17-A21 WeakPolarHBondContact O-CB 3.33Å; E17-A21 PolarHBondContact O-N 3.15Å; L18-A21 PolarHBondContact O-N 3.01Å; A21-K25 WeakPolarHBondContact O-CB 3.32Å; A21-K25 PolarHBondContact O-N 3.35Å; A21-K25 VanDerWaalsContact O-N 3.15Å |
| 22 | L | 70.8 | Confident | 66.4 | Low | 110 Ų | 110 | 106.3 Ų | 106.3 | 58% | 0.576 | 59% | 0.594 | S | S | * | * | H | α-helix | trans | -71.1 | -39.8 | 175.7 | -79.3 | 173.6 | 0 | 0 | 0 | 112.1 | L18 A19 D20 K25 S26 | L18-L22 HydrophobicContact CD1-CD1 4.49Å; L18-L22 HydrophobicContact CD1-CG 4.44Å; L18-L22 HydrophobicContact CG-CD1 4.2Å; L18-L22 WeakPolarHBondContact O-CB 3.19Å; L18-L22 VanDerWaalsContact O-CG 3.31Å; L18-L22 WeakPolarHBondContact O-CG 3.39Å; L18-L22 PolarHBondContact O-N 3.27Å; A19-L22 PolarHBondContact O-N 3.32Å; D20-L22 VanDerWaalsContact C-N 3.33Å; D20-L22 PolarHBondContact O-N 3.02Å; L22-K25 PolarHBondContact O-N 3.3Å; L22-S26 WeakPolarHBondContact O-CB 3.36Å; L22-S26 PolarHBondContact O-N 3.4Å |
| 23 | D | 71.5 | Confident | 66.4 | Low | 121 Ų | 121 | 104 Ų | 104 | 65% | 0.647 | 60% | 0.596 | S | S | * | * | H | α-helix | trans | -59.1 | -49.6 | 174.8 | -170.2 | 69.5 | 0 | 0 | 0 | 110.4 | A19 D20 K25 S26 | A19-D23 PolarHBondContact O-N 2.94Å; D20-D23 PolarHBondContact O-N 3.22Å; D23-K25 VanDerWaalsContact C-N 3.3Å; D23-K25 PolarHBondContact O-N 3.34Å; D23-S26 PolarHBondContact O-N 3.48Å; D23-S26 PolarHBondContact O-OG 3.02Å |
| 24 | S | 63.9 | Low | 66.2 | Low | 86 Ų | 86 | 106.9 Ų | 106.9 | 60% | 0.601 | 61% | 0.607 | S | S | * | * | H | α-helix | trans | -61.8 | -30.3 | 177.7 | -73 | 0 | 0 | 0 | 0 | 114.2 | D20 | D20-S24 PolarHBondContact O-N 3.02Å; D20-S24 VanDerWaalsContact O-N 3.08Å; D20-S24 PolarHBondContact O-OG 3.38Å |
| 25 | K | 59.8 | Low | 65.8 | Low | 173 Ų | 173 | 115.7 Ų | 115.7 | 75% | 0.752 | 63% | 0.626 | S | S | * | * | H | α-helix | trans | -98.2 | -15.2 | -176.3 | -155.2 | 165.8 | -180 | 170.6 | 0 | 114.1 | A21 L22 D23 S27 | A21-K25 WeakPolarHBondContact O-CB 3.32Å; A21-K25 PolarHBondContact O-N 3.35Å; A21-K25 VanDerWaalsContact O-N 3.15Å; L22-K25 PolarHBondContact O-N 3.3Å; D23-K25 VanDerWaalsContact C-N 3.3Å; D23-K25 PolarHBondContact O-N 3.34Å; K25-S27 PolarHBondContact O-N 2.95Å |
| 26 | S | 57.5 | Low | 65.2 | Low | 72 Ų | 72 | 116.8 Ų | 116.8 | 50% | 0.503 | 64% | 0.636 | S | S | . | * | G | 310 helix | trans | -67.7 | -14.1 | 175.9 | 77.4 | 0 | 0 | 0 | 0 | 113.1 | L22 D23 V28 | L22-S26 WeakPolarHBondContact O-CB 3.36Å; L22-S26 PolarHBondContact O-N 3.4Å; D23-S26 PolarHBondContact O-N 3.48Å; D23-S26 PolarHBondContact O-OG 3.02Å; S26-V28 PolarHBondContact O-N 3.06Å |
| 27 | S | 57.2 | Low | 64.3 | Low | 56 Ų | 56 | 124.8 Ų | 124.8 | 39% | 0.392 | 65% | 0.652 | S | S | . | * | G | 310 helix | trans | -66.8 | -17.9 | -178.4 | -171.5 | 0 | 0 | 0 | 0 | 115.2 | K25 R29 K30 | K25-S27 PolarHBondContact O-N 2.95Å; S27-R29 VanDerWaalsContact C-N 3.34Å; S27-R29 PolarHBondContact O-N 3.43Å; S27-K30 WeakPolarHBondContact O-CG 3.48Å; S27-K30 WeakPolarHBondContact OG-CE 3.34Å |
| 28 | V | 53.6 | Low | 63.4 | Low | 115 Ų | 115 | 122.4 Ų | 122.4 | 70% | 0.697 | 65% | 0.65 | S | S | * | * | G | 310 helix | trans | -83.1 | -8.7 | -174.1 | 113.6 | 0 | 0 | 0 | 0 | 113.8 | S26 | S26-V28 PolarHBondContact O-N 3.06Š|
| 29 | R | 58 | Low | 62.4 | Low | 207 Ų | 207 | 123.7 Ų | 123.7 | 78% | 0.781 | 67% | 0.665 | S | S | * | * | G | 310 helix | trans | -105.1 | -1.1 | -178 | -73.9 | -175.5 | 169.2 | 171.7 | -2.9 | 115 | S27 D31 | S27-R29 VanDerWaalsContact C-N 3.34Å; S27-R29 PolarHBondContact O-N 3.43Å; R29-D31 VanDerWaalsContact C-N 3.32Å |
| 30 | K | 56.5 | Low | 61 | Low | 156 Ų | 156 | 123.9 Ų | 123.9 | 68% | 0.678 | 67% | 0.672 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81 | -13.3 | 170 | 30.2 | 179.7 | 161.7 | 172.1 | 0 | 113.2 | S27 | S27-K30 WeakPolarHBondContact O-CG 3.48Å; S27-K30 WeakPolarHBondContact OG-CE 3.34Å |
| 31 | D | 58 | Low | 59.8 | Low | 136 Ų | 136 | 126.7 Ų | 126.7 | 73% | 0.727 | 69% | 0.688 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.3 | -0.1 | 171.7 | -66.2 | -70 | 0 | 0 | 0 | 113.8 | R29 P33 | R29-D31 VanDerWaalsContact C-N 3.32Å; D31-P33 WeakPolarHBondContact O-CD 3.29Å |
| 32 | V | 58.5 | Low | 58.5 | Low | 88 Ų | 88 | 128.1 Ų | 128.1 | 53% | 0.533 | 71% | 0.707 | S | S | . | * | S | Bend | trans | -81.2 | 113.4 | 167.3 | 179.3 | 0 | 0 | 0 | 0 | 106.5 | V34 | V32-V34 VanDerWaalsContact C-N 3.31Å; V32-V34 PolarHBondContact O-N 3.08Å |
| 33 | P | 58.2 | Low | 57.4 | Low | 120 Ų | 120 | 126.1 Ų | 126.1 | 78% | 0.779 | 71% | 0.714 | S | S | * | * | | | trans | -62.3 | 97.3 | 174.7 | 22.8 | -30.1 | 0 | 0 | 0 | 108.8 | D31 R35 | D31-P33 WeakPolarHBondContact O-CD 3.29Å; P33-R35 PolarHBondContact O-N 3.31Å; P33-R35 VanDerWaalsContact O-N 3.07Å |
| 34 | V | 59.6 | Low | 56.8 | Low | 121 Ų | 121 | 127.1 Ų | 127.1 | 73% | 0.733 | 73% | 0.728 | S | S | * | * | | | trans | -66.2 | 107.5 | 166.7 | 179.3 | 0 | 0 | 0 | 0 | 105.1 | V32 P36 | V32-V34 VanDerWaalsContact C-N 3.31Å; V32-V34 PolarHBondContact O-N 3.08Å; V34-P36 WeakPolarHBondContact O-CD 3.25Å; V34-P36 VanDerWaalsContact O-N 3.09Å |
| 35 | R | 61.3 | Low | 56.4 | Low | 229 Ų | 229 | 126.6 Ų | 126.6 | 86% | 0.864 | 74% | 0.736 | S | S | * | * | P | Polyproline II helix | trans | -50.5 | 121.2 | 165.8 | -89 | -175.1 | 174.6 | -128.4 | 0.3 | 106.9 | P33 R37 | P33-R35 PolarHBondContact O-N 3.31Å; P33-R35 VanDerWaalsContact O-N 3.07Å; R35-R37 PolarHBondContact O-N 3.37Å; R35-R37 VanDerWaalsContact O-N 3.12Å |
| 36 | P | 60.8 | Low | 56.2 | Low | 118 Ų | 118 | 127 Ų | 127 | 77% | 0.766 | 74% | 0.741 | S | S | * | * | P | Polyproline II helix | trans | -49.3 | 125.7 | 175.2 | -26.3 | 33.4 | 0 | 0 | 0 | 108.6 | V34 P38 | V34-P36 WeakPolarHBondContact O-CD 3.25Å; V34-P36 VanDerWaalsContact O-N 3.09Å; P36-P38 VanDerWaalsContact O-CD 3.28Å; P36-P38 WeakPolarHBondContact O-CD 3.26Å; P36-P38 VanDerWaalsContact O-N 3.1Å |
| 37 | R | 58 | Low | 56.2 | Low | 230 Ų | 230 | 128.9 Ų | 128.9 | 87% | 0.868 | 75% | 0.749 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 118.9 | 173.8 | -177.1 | 178.7 | 178.1 | 121 | -1.9 | 106.3 | R35 | R35-R37 PolarHBondContact O-N 3.37Å; R35-R37 VanDerWaalsContact O-N 3.12Å |
| 38 | P | 56.2 | Low | 56.1 | Low | 101 Ų | 101 | 132.5 Ų | 132.5 | 66% | 0.656 | 77% | 0.769 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 138.8 | 174.9 | -17.3 | 28.8 | 0 | 0 | 0 | 108.1 | P36 G40 | P36-P38 VanDerWaalsContact O-CD 3.28Å; P36-P38 WeakPolarHBondContact O-CD 3.26Å; P36-P38 VanDerWaalsContact O-N 3.1Å; P38-G40 VanDerWaalsContact C-N 3.29Å; P38-G40 PolarHBondContact O-N 3.49Å |
| 39 | P | 55.6 | Low | 56.3 | Low | 135 Ų | 135 | 133.5 Ų | 133.5 | 88% | 0.877 | 77% | 0.77 | S | S | * | * | | | trans | -61.1 | 98.1 | 171.4 | 24.6 | -30.8 | 0 | 0 | 0 | 107.9 | N41 | P39-N41 PolarHBondContact O-N 3.48Š|
| 40 | G | 50.1 | Low | 56.4 | Low | 63 Ų | 63 | 128.5 Ų | 128.5 | 65% | 0.649 | 77% | 0.773 | S | S | * | * | | | trans | -70.6 | 110.9 | -179 | 0 | 0 | 0 | 0 | 0 | 109.7 | P38 | P38-G40 VanDerWaalsContact C-N 3.29Å; P38-G40 PolarHBondContact O-N 3.49Å |
| 41 | N | 53.3 | Low | 56.6 | Low | 169 Ų | 169 | 124.9 Ų | 124.9 | 90% | 0.904 | 77% | 0.768 | S | S | * | * | S | Bend | trans | 57.2 | 83.2 | 154.7 | -68.3 | 25.4 | 0 | 0 | 0 | 116.4 | P39 | P39-N41 PolarHBondContact O-N 3.48Š|
| 42 | G | 49.2 | Very low | 56.7 | Low | 84 Ų | 84 | 125.3 Ų | 125.3 | 87% | 0.866 | 77% | 0.77 | S | S | * | * | | | trans | -170.9 | 67.4 | 164.9 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 43 | G | 49.5 | Very low | 56.8 | Low | 69 Ų | 69 | 127.5 Ų | 127.5 | 71% | 0.711 | 79% | 0.788 | S | S | * | * | S | Bend | trans | 114.7 | 124.4 | 154.2 | 0 | 0 | 0 | 0 | 0 | 117.2 | | |
| 44 | C | 57.9 | Low | 56.8 | Low | 141 Ų | 141 | 124.9 Ų | 124.9 | 95% | 0.953 | 78% | 0.782 | S | S | * | * | | | trans | 54.9 | 120.9 | 161.1 | 60.5 | 0 | 0 | 0 | 0 | 121.5 | | |
| 45 | G | 54.5 | Low | 56.8 | Low | 75 Ų | 75 | 123.9 Ų | 123.9 | 77% | 0.773 | 78% | 0.781 | S | S | * | * | | | trans | 102.3 | 74.7 | 152.2 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 46 | E | 55.8 | Low | 56.6 | Low | 181 Ų | 181 | 120.7 Ų | 120.7 | 85% | 0.846 | 78% | 0.781 | S | S | * | * | | | | 60.4 | 100.6 | 67.2 | -157.9 | 174.5 | 103.7 | 0 | 0 | 113.5 | | |
| 47 | V | 59.2 | Low | 56.6 | Low | 113 Ų | 113 | 120.9 Ų | 120.9 | 69% | 0.685 | 78% | 0.78 | S | S | * | * | | | trans | 83.1 | 114 | 136.2 | 173.4 | 0 | 0 | 0 | 0 | 119.2 | | |
| 48 | V | 53.9 | Low | 56.9 | Low | 132 Ų | 132 | 121.3 Ų | 121.3 | 80% | 0.8 | 78% | 0.782 | S | S | * | * | | | trans | 62.2 | 99.6 | 142.9 | -55.2 | 0 | 0 | 0 | 0 | 119.5 | | |
| 49 | N | 58.8 | Low | 56.9 | Low | 135 Ų | 135 | 120.5 Ų | 120.5 | 72% | 0.722 | 79% | 0.792 | S | S | * | * | | | | -164.2 | 75.7 | 128.7 | -158.3 | 7.3 | 0 | 0 | 0 | 111.5 | S51 | N49-S51 PolarHBondContact ND2-OG 3.24Å; N49-S51 PolarHBondContact O-N 3.32Å; N49-S51 PolarHBondContact OD1-N 3.45Å; N49-S51 VanDerWaalsContact OD1-N 3.13Å; N49-S51 PolarHBondContact OD1-OG 3.21Å |
| 50 | A | 59.2 | Low | 56.9 | Low | 103 Ų | 103 | 122.9 Ų | 122.9 | 85% | 0.851 | 79% | 0.788 | S | S | * | * | | | trans | -75.6 | 79.2 | 151 | 0 | 0 | 0 | 0 | 0 | 106 | D52 | A50-D52 PolarHBondContact O-N 3.41Å; A50-D52 VanDerWaalsContact O-N 3.09Å |
| 51 | S | 60.5 | Low | 57.3 | Low | 80 Ų | 80 | 126.4 Ų | 126.4 | 56% | 0.559 | 79% | 0.793 | S | S | * | * | | | trans | -66.5 | 108.8 | 163.7 | -77 | 0 | 0 | 0 | 0 | 105.6 | N49 C53 | N49-S51 PolarHBondContact ND2-OG 3.24Å; N49-S51 PolarHBondContact O-N 3.32Å; N49-S51 PolarHBondContact OD1-N 3.45Å; N49-S51 VanDerWaalsContact OD1-N 3.13Å; N49-S51 PolarHBondContact OD1-OG 3.21Å; S51-C53 VanDerWaalsContact C-N 3.31Å; S51-C53 PolarHBondContact O-N 3.42Å |
| 52 | D | 61.1 | Low | 57.2 | Low | 144 Ų | 144 | 122.6 Ų | 122.6 | 77% | 0.77 | 78% | 0.779 | S | S | * | * | | | trans | -48.9 | 96.8 | 168.3 | -102 | -38.8 | 0 | 0 | 0 | 109.1 | A50 G54 | A50-D52 PolarHBondContact O-N 3.41Å; A50-D52 VanDerWaalsContact O-N 3.09Å; D52-G54 PolarHBondContact O-N 3.46Å |
| 53 | C | 60.7 | Low | 57.5 | Low | 135 Ų | 135 | 127.5 Ų | 127.5 | 91% | 0.912 | 78% | 0.779 | S | S | * | * | | | trans | -97.4 | 79.7 | 172.6 | -170 | 0 | 0 | 0 | 0 | 106.8 | S51 | S51-C53 VanDerWaalsContact C-N 3.31Å; S51-C53 PolarHBondContact O-N 3.42Å |
| 54 | G | 57.6 | Low | 57.7 | Low | 64 Ų | 64 | 132.6 Ų | 132.6 | 66% | 0.66 | 78% | 0.784 | S | S | * | * | S | Bend | trans | 141.7 | 14.3 | 158 | 0 | 0 | 0 | 0 | 0 | 120.7 | D52 | D52-G54 PolarHBondContact O-N 3.46Š|
| 55 | S | 60.3 | Low | 57.3 | Low | 101 Ų | 101 | 130.5 Ų | 130.5 | 71% | 0.706 | 77% | 0.771 | S | S | * | * | | | trans | -99.2 | 0.6 | -177.6 | -61.3 | 0 | 0 | 0 | 0 | 115.7 | T57 | S55-T57 PolarHBondContact O-N 3.42Š|
| 56 | D | 56.1 | Low | 57.5 | Low | 162 Ų | 162 | 136.3 Ų | 136.3 | 87% | 0.866 | 80% | 0.795 | S | S | * | * | | | trans | -90.6 | 63.8 | 173.8 | -66 | -55.9 | 0 | 0 | 0 | 112.5 | | |
| 57 | T | 61.1 | Low | 57.6 | Low | 122 Ų | 122 | 134.1 Ų | 134.1 | 75% | 0.748 | 79% | 0.793 | S | S | * | * | | | trans | -138.1 | 99 | 156.3 | 51.9 | 0 | 0 | 0 | 0 | 112.8 | S55 | S55-T57 PolarHBondContact O-N 3.42Š|
| 58 | R | 64.8 | Low | 57.5 | Low | 238 Ų | 238 | 135.2 Ų | 135.2 | 90% | 0.898 | 80% | 0.798 | S | S | * | * | | | trans | 52.5 | 93.6 | 145.6 | -72.4 | 179.6 | -173 | 158.1 | 4 | 117.1 | F60 | R58-F60 PolarHBondContact O-N 3.3Š|
| 59 | G | 56.4 | Low | 57.7 | Low | 84 Ų | 84 | 135.3 Ų | 135.3 | 87% | 0.866 | 80% | 0.798 | S | S | * | * | | | | 55.7 | 67.6 | 105.6 | 0 | 0 | 0 | 0 | 0 | 115.4 | | |
| 60 | F | 55.5 | Low | 57.7 | Low | 185 Ų | 185 | 135.4 Ų | 135.4 | 81% | 0.811 | 80% | 0.803 | S | S | * | * | | | trans | -113 | 89.3 | 151.6 | 55.8 | -84.6 | 0 | 0 | 0 | 106.6 | R58 | R58-F60 PolarHBondContact O-N 3.3Š|
| 61 | D | 58.2 | Low | 57.6 | Low | 138 Ų | 138 | 137.4 Ų | 137.4 | 74% | 0.738 | 80% | 0.8 | S | S | * | * | | | trans | -155.3 | 95.8 | 153 | -126.9 | -53.7 | 0 | 0 | 0 | 111.1 | | |
| 62 | S | 50.1 | Low | 57.4 | Low | 89 Ų | 89 | 141.2 Ų | 141.2 | 62% | 0.622 | 82% | 0.816 | S | S | * | * | | | | 47.9 | 83.2 | 127 | -40.5 | 0 | 0 | 0 | 0 | 119.3 | | |
| 63 | H | 57.3 | Low | 57.1 | Low | 187 Ų | 187 | 141 Ų | 141 | 87% | 0.866 | 82% | 0.819 | S | S | * | * | | | trans | -143.9 | 101.5 | 137.6 | -74.5 | -69 | 0 | 0 | 0 | 108.3 | | |
| 64 | H | 53.3 | Low | 56.8 | Low | 175 Ų | 175 | 141.5 Ų | 141.5 | 81% | 0.81 | 81% | 0.812 | S | S | * | * | | | | 74.6 | 91 | 98.5 | -150.1 | -84.2 | 0 | 0 | 0 | 110.9 | | |
| 65 | S | 48.5 | Very low | 56.8 | Low | 98 Ų | 98 | 147.9 Ų | 147.9 | 69% | 0.685 | 82% | 0.824 | S | S | * | * | | | | 69.5 | 135.2 | 91.9 | -165 | 0 | 0 | 0 | 0 | 112.4 | | |
| 66 | P | 59.4 | Low | 56.4 | Low | 196 Ų | 196 | 152.2 Ų | 152.2 | 100% | 1.273 | 84% | 0.835 | S | S | * | * | | | cis | -114.4 | 0 | 8.7 | 32.5 | -14.6 | 0 | 0 | 0 | 115.8 | | |