| 1 | M | 51.1 | Low | 61.1 | Low | 224 Ų | 224 | 117.2 Ų | 117.2 | 100% | 1.103 | 66% | 0.655 | S | S | * | * | | | | 0 | 102 | 0 | -79.6 | -76.3 | 152.6 | 0 | 0 | 105.8 | | |
| 2 | A | 55.3 | Low | 62.1 | Low | 90 Ų | 90 | 113.4 Ų | 113.4 | 74% | 0.744 | 64% | 0.642 | S | S | * | * | | | trans | -127.4 | 47 | -173 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 3 | S | 55.5 | Low | 63.2 | Low | 91 Ų | 91 | 113.2 Ų | 113.2 | 64% | 0.636 | 63% | 0.626 | S | S | * | * | | | trans | -98 | 0.5 | 176.3 | -69 | 0 | 0 | 0 | 0 | 112.4 | S5 | S3-S5 PolarHBondContact O-N 2.95Š|
| 4 | D | 58.1 | Low | 63.9 | Low | 128 Ų | 128 | 108.4 Ų | 108.4 | 68% | 0.684 | 60% | 0.602 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77 | -5.6 | 178.9 | -55.1 | -72.2 | 0 | 0 | 0 | 113.4 | E8 | D4-E8 WeakPolarHBondContact O-CB 3.39Å; D4-E8 WeakPolarHBondContact O-CG 3.22Å |
| 5 | S | 63 | Low | 64.5 | Low | 79 Ų | 79 | 110.5 Ų | 110.5 | 55% | 0.552 | 61% | 0.606 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99.1 | -30.6 | -166.3 | -161.8 | 0 | 0 | 0 | 0 | 114.9 | S3 S9 | S3-S5 PolarHBondContact O-N 2.95Å; S5-S9 WeakPolarHBondContact O-CB 3.35Å; S5-S9 PolarHBondContact O-N 2.95Å; S5-S9 PolarHBondContact O-OG 3.31Å |
| 6 | I | 65.8 | Low | 65.1 | Low | 93 Ų | 93 | 108.6 Ų | 108.6 | 48% | 0.477 | 60% | 0.602 | S | S | . | * | H | α-helix | trans | -85.2 | -41.9 | -171.2 | -58.7 | 173 | 0 | 0 | 0 | 111.5 | F10 Y13 | I6-F10 PolarHBondContact O-N 3.48Å; I6-F10 VanDerWaalsContact O-N 3.16Å; I6-Y13 HydrophobicContact CG2-CD1 4.13Å; I6-Y13 HydrophobicContact CG2-CE1 4.11Å |
| 7 | F | 59.4 | Low | 65.7 | Low | 121 Ų | 121 | 109.2 Ų | 109.2 | 53% | 0.531 | 60% | 0.597 | S | S | . | * | H | α-helix | trans | -77 | -30.8 | -177.8 | -64.3 | -66.4 | 0 | 0 | 0 | 113.2 | F10 Y13 P14 | F7-F10 CarbonylContact O-C 3.48Å; F7-Y13 HydrophobicContact CD1-CD1 4.14Å; F7-Y13 AromaticContact CE1-CD1 3.85Å; F7-Y13 HydrophobicContact CE1-CD1 3.85Å; F7-Y13 HydrophobicContact CE1-CE1 4.29Å; F7-P14 HydrophobicContact CD1-CG 3.66Å; F7-P14 HydrophobicContact CE1-CG 4.03Å |
| 8 | E | 60.3 | Low | 66.2 | Low | 167 Ų | 167 | 109.2 Ų | 109.2 | 78% | 0.78 | 59% | 0.594 | S | S | * | * | H | α-helix | trans | -73.9 | -39.4 | 172.5 | -77.2 | -105.1 | 111.4 | 0 | 0 | 112 | D4 F10 | D4-E8 WeakPolarHBondContact O-CB 3.39Å; D4-E8 WeakPolarHBondContact O-CG 3.22Å; E8-F10 VanDerWaalsContact C-N 3.29Å; E8-F10 PolarHBondContact O-N 3Å |
| 9 | S | 69.1 | Low | 66.5 | Low | 70 Ų | 70 | 113.1 Ų | 113.1 | 49% | 0.49 | 60% | 0.599 | S | S | . | * | H | α-helix | trans | -71.8 | -25.2 | 179.2 | -60.2 | 0 | 0 | 0 | 0 | 113 | S5 | S5-S9 WeakPolarHBondContact O-CB 3.35Å; S5-S9 PolarHBondContact O-N 2.95Å; S5-S9 PolarHBondContact O-OG 3.31Å |
| 10 | F | 67.5 | Low | 66.7 | Low | 125 Ų | 125 | 114.4 Ų | 114.4 | 55% | 0.548 | 60% | 0.601 | S | S | . | * | | | trans | -135.1 | 81.9 | -177.4 | -58.5 | -76.7 | 0 | 0 | 0 | 110.1 | I6 F7 E8 S12 Y13 | I6-F10 PolarHBondContact O-N 3.48Å; I6-F10 VanDerWaalsContact O-N 3.16Å; F7-F10 CarbonylContact O-C 3.48Å; E8-F10 VanDerWaalsContact C-N 3.29Å; E8-F10 PolarHBondContact O-N 3Å; F10-S12 PolarHBondContact O-N 3.18Å; F10-S12 VanDerWaalsContact O-N 3.07Å; F10-Y13 WeakPolarHBondContact O-CB 3.42Å; F10-Y13 PolarHBondContact O-N 2.91Å |
| 11 | P | 67.3 | Low | 66.8 | Low | 101 Ų | 101 | 111.4 Ų | 111.4 | 66% | 0.656 | 59% | 0.589 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -60.9 | -24.2 | -177.1 | 22.8 | -33.6 | 0 | 0 | 0 | 112.9 | | |
| 12 | S | 73.2 | Confident | 67.5 | Low | 72 Ų | 72 | 106.7 Ų | 106.7 | 50% | 0.503 | 57% | 0.567 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -84.9 | -11.9 | 176.3 | -50.3 | 0 | 0 | 0 | 0 | 113.8 | F10 Q15 C16 | F10-S12 PolarHBondContact O-N 3.18Å; F10-S12 VanDerWaalsContact O-N 3.07Å; S12-Q15 PolarHBondContact O-N 3.42Å; S12-Q15 VanDerWaalsContact O-N 3.15Å; S12-C16 WeakPolarHBondContact O-CB 3.14Å; S12-C16 PolarHBondContact O-N 3.39Å; S12-C16 PolarHBondContact O-SG 2.73Å |
| 13 | Y | 75.4 | Confident | 68 | Low | 111 Ų | 111 | 107.6 Ų | 107.6 | 44% | 0.435 | 56% | 0.559 | S | S | . | * | H | α-helix | trans | -58.6 | -45.3 | -174.9 | -175.4 | -101.9 | 0 | 0 | 0 | 113.8 | I6 F7 F10 Q15 C16 F17 | I6-Y13 HydrophobicContact CG2-CD1 4.13Å; I6-Y13 HydrophobicContact CG2-CE1 4.11Å; F7-Y13 HydrophobicContact CD1-CD1 4.14Å; F7-Y13 AromaticContact CE1-CD1 3.85Å; F7-Y13 HydrophobicContact CE1-CD1 3.85Å; F7-Y13 HydrophobicContact CE1-CE1 4.29Å; F10-Y13 WeakPolarHBondContact O-CB 3.42Å; F10-Y13 PolarHBondContact O-N 2.91Å; Y13-Q15 VanDerWaalsContact C-N 3.27Å; Y13-Q15 PolarHBondContact O-N 2.91Å; Y13-C16 PolarHBondContact O-N 2.89Å; Y13-F17 VanDerWaalsContact O-CB 3.26Å; Y13-F17 WeakPolarHBondContact O-CB 3.02Å; Y13-F17 PolarHBondContact O-N 3.43Å |
| 14 | P | 73.3 | Confident | 68.3 | Low | 45 Ų | 45 | 106.5 Ų | 106.5 | 29% | 0.292 | 56% | 0.562 | S | S | . | * | H | α-helix | trans | -59.2 | -38.7 | 175.9 | -18.9 | 27.9 | 0 | 0 | 0 | 112.9 | F7 M18 | F7-P14 HydrophobicContact CD1-CG 3.66Å; F7-P14 HydrophobicContact CE1-CG 4.03Å; P14-M18 WeakPolarHBondContact O-CB 3.19Å; P14-M18 WeakPolarHBondContact O-CG 3.47Å; P14-M18 PolarHBondContact O-N 3.45Å |
| 15 | Q | 73.9 | Confident | 68.3 | Low | 141 Ų | 141 | 107.4 Ų | 107.4 | 66% | 0.659 | 56% | 0.564 | S | S | * | * | H | α-helix | trans | -75.9 | -42 | -176.4 | -61 | -168 | 1.9 | 0 | 0 | 111.6 | S12 Y13 R19 | S12-Q15 PolarHBondContact O-N 3.42Å; S12-Q15 VanDerWaalsContact O-N 3.15Å; Y13-Q15 VanDerWaalsContact C-N 3.27Å; Y13-Q15 PolarHBondContact O-N 2.91Å; Q15-R19 VanDerWaalsContact O-CB 3.22Å; Q15-R19 WeakPolarHBondContact O-CB 3.25Å; Q15-R19 PolarHBondContact O-N 3.31Å |
| 16 | C | 73.1 | Confident | 68 | Low | 79 Ų | 79 | 109.4 Ų | 109.4 | 53% | 0.534 | 57% | 0.568 | S | S | . | * | H | α-helix | trans | -62 | -45 | 174.4 | -67.1 | 0 | 0 | 0 | 0 | 110.9 | S12 Y13 R19 E20 | S12-C16 WeakPolarHBondContact O-CB 3.14Å; S12-C16 PolarHBondContact O-N 3.39Å; S12-C16 PolarHBondContact O-SG 2.73Å; Y13-C16 PolarHBondContact O-N 2.89Å; C16-R19 PolarHBondContact O-N 3.42Å; C16-E20 WeakPolarHBondContact O-CB 3.49Å; C16-E20 PolarHBondContact O-N 2.98Å |
| 17 | F | 76.1 | Confident | 67.4 | Low | 119 Ų | 119 | 109.8 Ų | 109.8 | 52% | 0.522 | 58% | 0.577 | S | S | . | * | H | α-helix | trans | -63.5 | -49.5 | 178.2 | -179.3 | -102 | 0 | 0 | 0 | 111.9 | Y13 R19 E20 C21 | Y13-F17 VanDerWaalsContact O-CB 3.26Å; Y13-F17 WeakPolarHBondContact O-CB 3.02Å; Y13-F17 PolarHBondContact O-N 3.43Å; F17-R19 VanDerWaalsContact C-N 3.32Å; F17-R19 PolarHBondContact O-N 2.73Å; F17-E20 PolarHBondContact O-N 2.89Å; F17-C21 WeakPolarHBondContact CE1-SG 3.49Å; F17-C21 WeakPolarHBondContact CZ-SG 3.49Å; F17-C21 PolarHBondContact O-N 2.99Å; F17-C21 PolarHBondContact O-SG 2.9Å |
| 18 | M | 74.4 | Confident | 67.3 | Low | 109 Ų | 109 | 108.8 Ų | 108.8 | 54% | 0.537 | 59% | 0.585 | S | S | . | * | H | α-helix | trans | -62.4 | -39.7 | 177.7 | -76.2 | -167 | -71.6 | 0 | 0 | 112.3 | P14 E20 C21 I22 | P14-M18 WeakPolarHBondContact O-CB 3.19Å; P14-M18 WeakPolarHBondContact O-CG 3.47Å; P14-M18 PolarHBondContact O-N 3.45Å; M18-E20 VanDerWaalsContact C-N 3.33Å; M18-E20 PolarHBondContact O-N 3.07Å; M18-C21 PolarHBondContact O-N 3.19Å; M18-I22 WeakPolarHBondContact O-CB 3.38Å; M18-I22 WeakPolarHBondContact O-CD1 3.46Å; M18-I22 WeakPolarHBondContact O-CG1 3.49Å; M18-I22 PolarHBondContact O-N 3.15Å |
| 19 | R | 71.8 | Confident | 67.1 | Low | 183 Ų | 183 | 112.1 Ų | 112.1 | 69% | 0.691 | 59% | 0.591 | S | S | * | * | H | α-helix | trans | -61.5 | -42.7 | 175.4 | -179.7 | -179.1 | -92.4 | -169.7 | -5 | 110.9 | Q15 C16 F17 I22 L23 | Q15-R19 VanDerWaalsContact O-CB 3.22Å; Q15-R19 WeakPolarHBondContact O-CB 3.25Å; Q15-R19 PolarHBondContact O-N 3.31Å; C16-R19 PolarHBondContact O-N 3.42Å; F17-R19 VanDerWaalsContact C-N 3.32Å; F17-R19 PolarHBondContact O-N 2.73Å; R19-I22 PolarHBondContact O-N 2.92Å; R19-L23 HydrophobicContact CG-CD1 3.62Å; R19-L23 HydrophobicContact CG-CG 4.3Å; R19-L23 VanDerWaalsContact O-CB 3.25Å; R19-L23 WeakPolarHBondContact O-CB 3.17Å; R19-L23 WeakPolarHBondContact O-CG 3.31Å; R19-L23 PolarHBondContact O-N 3.44Å |
| 20 | E | 70.3 | Confident | 66.6 | Low | 140 Ų | 140 | 114.9 Ų | 114.9 | 65% | 0.654 | 60% | 0.6 | S | S | * | * | H | α-helix | trans | -70.4 | -34.9 | 176.1 | -168 | 152.1 | 113.1 | 0 | 0 | 112.7 | C16 F17 M18 G24 | C16-E20 WeakPolarHBondContact O-CB 3.49Å; C16-E20 PolarHBondContact O-N 2.98Å; F17-E20 PolarHBondContact O-N 2.89Å; M18-E20 VanDerWaalsContact C-N 3.33Å; M18-E20 PolarHBondContact O-N 3.07Å; E20-G24 VanDerWaalsContact O-CA 3.31Å; E20-G24 WeakPolarHBondContact O-CA 3.26Å; E20-G24 PolarHBondContact O-N 3.27Å |
| 21 | C | 68.5 | Low | 66.2 | Low | 51 Ų | 51 | 114.3 Ų | 114.3 | 35% | 0.345 | 61% | 0.606 | S | S | . | * | H | α-helix | trans | -63.5 | -42.4 | 172.1 | -68.6 | 0 | 0 | 0 | 0 | 112 | F17 M18 M25 | F17-C21 WeakPolarHBondContact CE1-SG 3.49Å; F17-C21 WeakPolarHBondContact CZ-SG 3.49Å; F17-C21 PolarHBondContact O-N 2.99Å; F17-C21 PolarHBondContact O-SG 2.9Å; M18-C21 PolarHBondContact O-N 3.19Å; C21-M25 WeakPolarHBondContact O-CB 3.48Å; C21-M25 PolarHBondContact O-N 3.26Å |
| 22 | I | 67 | Low | 65.9 | Low | 126 Ų | 126 | 118.1 Ų | 118.1 | 65% | 0.646 | 62% | 0.615 | S | S | * | * | H | α-helix | trans | -72.6 | -39.9 | -179.6 | -64.8 | 162.1 | 0 | 0 | 0 | 110.7 | M18 R19 | M18-I22 WeakPolarHBondContact O-CB 3.38Å; M18-I22 WeakPolarHBondContact O-CD1 3.46Å; M18-I22 WeakPolarHBondContact O-CG1 3.49Å; M18-I22 PolarHBondContact O-N 3.15Å; R19-I22 PolarHBondContact O-N 2.92Å |
| 23 | L | 64.9 | Low | 64.8 | Low | 108 Ų | 108 | 120.3 Ų | 120.3 | 57% | 0.565 | 62% | 0.621 | S | S | * | * | H | α-helix | trans | -76.6 | -36.3 | 179.2 | -68.2 | 173.3 | 0 | 0 | 0 | 112.9 | R19 M25 N26 | R19-L23 HydrophobicContact CG-CD1 3.62Å; R19-L23 HydrophobicContact CG-CG 4.3Å; R19-L23 VanDerWaalsContact O-CB 3.25Å; R19-L23 WeakPolarHBondContact O-CB 3.17Å; R19-L23 WeakPolarHBondContact O-CG 3.31Å; R19-L23 PolarHBondContact O-N 3.44Å; L23-M25 VanDerWaalsContact C-N 3.33Å; L23-N26 PolarHBondContact O-N 3.13Å; L23-N26 PolarHBondContact O-ND2 3.28Å |
| 24 | G | 61.6 | Low | 63.7 | Low | 68 Ų | 68 | 120.4 Ų | 120.4 | 70% | 0.701 | 65% | 0.645 | S | S | * | * | H | α-helix | trans | -76.5 | -20.6 | 176.1 | 0 | 0 | 0 | 0 | 0 | 113.1 | E20 N26 | E20-G24 VanDerWaalsContact O-CA 3.31Å; E20-G24 WeakPolarHBondContact O-CA 3.26Å; E20-G24 PolarHBondContact O-N 3.27Å; G24-N26 PolarHBondContact O-N 2.82Å |
| 25 | M | 58.4 | Low | 63.1 | Low | 147 Ų | 147 | 122.7 Ų | 122.7 | 72% | 0.724 | 66% | 0.662 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -94.3 | 43.3 | 168 | -161.5 | 143.1 | 58.7 | 0 | 0 | 110.7 | C21 L23 | C21-M25 WeakPolarHBondContact O-CB 3.48Å; C21-M25 PolarHBondContact O-N 3.26Å; L23-M25 VanDerWaalsContact C-N 3.33Å |
| 26 | N | 56.2 | Low | 62.4 | Low | 121 Ų | 121 | 121.4 Ų | 121.4 | 65% | 0.647 | 66% | 0.664 | S | S | * | * | | | trans | -57.7 | 126.2 | 157.3 | -101.5 | -84.9 | 0 | 0 | 0 | 107.1 | L23 G24 S28 | L23-N26 PolarHBondContact O-N 3.13Å; L23-N26 PolarHBondContact O-ND2 3.28Å; G24-N26 PolarHBondContact O-N 2.82Å; N26-S28 PolarHBondContact O-N 3.18Å |
| 27 | P | 54.3 | Low | 61.5 | Low | 102 Ų | 102 | 123.2 Ų | 123.2 | 66% | 0.662 | 68% | 0.678 | S | S | * | * | | | trans | -59.8 | 127.6 | 174.4 | 26.3 | -31.7 | 0 | 0 | 0 | 106.5 | R29 | P27-R29 PolarHBondContact O-N 2.64Š|
| 28 | S | 56.8 | Low | 60.9 | Low | 100 Ų | 100 | 128.8 Ų | 128.8 | 70% | 0.699 | 70% | 0.695 | S | S | * | * | | | trans | -36.2 | 97.5 | 179.8 | -162.6 | 0 | 0 | 0 | 0 | 111.1 | N26 D30 | N26-S28 PolarHBondContact O-N 3.18Å; S28-D30 PolarHBondContact OG-OD2 3.43Å |
| 29 | R | 55 | Low | 60.6 | Low | 236 Ų | 236 | 133.9 Ų | 133.9 | 89% | 0.891 | 71% | 0.709 | S | S | * | * | | | trans | -103.6 | 84.7 | 153.9 | -68.4 | -168.2 | 71.7 | 174.2 | 1.2 | 103 | P27 | P27-R29 PolarHBondContact O-N 2.64Š|
| 30 | D | 59.4 | Low | 59.9 | Low | 128 Ų | 128 | 133 Ų | 133 | 68% | 0.684 | 71% | 0.71 | S | S | * | * | | | trans | -29.5 | 144.9 | 158.1 | -82.1 | -100.1 | 0 | 0 | 0 | 111.1 | S28 | S28-D30 PolarHBondContact OG-OD2 3.43Š|
| 31 | V | 58.3 | Low | 59.2 | Low | 113 Ų | 113 | 131 Ų | 131 | 69% | 0.685 | 71% | 0.708 | S | S | * | * | S | Bend | trans | 102.5 | 93.7 | 168.8 | -171.7 | 0 | 0 | 0 | 0 | 114.5 | | |
| 32 | H | 62 | Low | 58.8 | Low | 182 Ų | 182 | 132.5 Ų | 132.5 | 84% | 0.843 | 72% | 0.717 | S | S | * | * | | | trans | 81.5 | 91.9 | 151.9 | -56.3 | -22.7 | 0 | 0 | 0 | 118.4 | | |
| 33 | D | 49.2 | Very low | 58.2 | Low | 117 Ų | 117 | 131.8 Ų | 131.8 | 63% | 0.626 | 72% | 0.72 | S | S | * | * | | | | -172.2 | 102.2 | 109.6 | -173.6 | -103.1 | 0 | 0 | 0 | 109.3 | S35 | D33-S35 PolarHBondContact O-N 3.16Å; D33-S35 WeakPolarHBondContact OD1-CA 3.15Å; D33-S35 WeakPolarHBondContact OD1-CB 3.48Å; D33-S35 PolarHBondContact OD1-N 3.35Å; D33-S35 VanDerWaalsContact OD1-N 3.13Å |
| 34 | A | 53.7 | Low | 57.6 | Low | 114 Ų | 114 | 131.4 Ų | 131.4 | 94% | 0.942 | 73% | 0.727 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -83.5 | 36.6 | 177 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 35 | S | 60.8 | Low | 57.4 | Low | 93 Ų | 93 | 134.4 Ų | 134.4 | 65% | 0.65 | 73% | 0.731 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -133.5 | 2.9 | -168.3 | -143.9 | 0 | 0 | 0 | 0 | 117.7 | D33 | D33-S35 PolarHBondContact O-N 3.16Å; D33-S35 WeakPolarHBondContact OD1-CA 3.15Å; D33-S35 WeakPolarHBondContact OD1-CB 3.48Å; D33-S35 PolarHBondContact OD1-N 3.35Å; D33-S35 VanDerWaalsContact OD1-N 3.13Å |
| 36 | T | 57.8 | Low | 57 | Low | 114 Ų | 114 | 130.9 Ų | 130.9 | 70% | 0.699 | 73% | 0.725 | S | S | * | * | | | trans | -143.9 | 25.6 | 177.2 | 59.3 | 0 | 0 | 0 | 0 | 116.6 | R38 | T36-R38 PolarHBondContact O-N 2.73Š|
| 37 | S | 54.9 | Low | 57 | Low | 117 Ų | 117 | 132.5 Ų | 132.5 | 82% | 0.818 | 73% | 0.734 | S | S | * | * | | | trans | -70.2 | 80 | 161.6 | -169.5 | 0 | 0 | 0 | 0 | 108.7 | R39 | S37-R39 PolarHBondContact O-N 2.76Š|
| 38 | R | 63.8 | Low | 56.9 | Low | 235 Ų | 235 | 132 Ų | 132 | 89% | 0.887 | 73% | 0.732 | S | S | * | * | | | trans | -70.2 | 80.9 | 168.5 | -138.6 | -174.2 | -73.2 | 157.7 | -4.8 | 104.8 | T36 F40 | T36-R38 PolarHBondContact O-N 2.73Å; R38-F40 VanDerWaalsContact C-N 3.31Å; R38-F40 PolarHBondContact O-N 2.78Å |
| 39 | R | 67.4 | Low | 56.7 | Low | 217 Ų | 217 | 132.8 Ų | 132.8 | 82% | 0.819 | 74% | 0.735 | S | S | * | * | | | trans | -50.8 | 98.5 | -178.2 | -156.8 | 178.4 | -162.9 | 177.7 | 4.1 | 106.6 | S37 T41 | S37-R39 PolarHBondContact O-N 2.76Å; R39-T41 PolarHBondContact O-N 3.45Å; R39-T41 PolarHBondContact O-OG1 2.8Å |
| 40 | F | 57.1 | Low | 56.9 | Low | 163 Ų | 163 | 127.5 Ų | 127.5 | 72% | 0.715 | 73% | 0.729 | S | S | * | * | | | trans | -69.9 | 90.4 | 171.8 | -169.9 | -93.3 | 0 | 0 | 0 | 104.5 | R38 P42 | R38-F40 VanDerWaalsContact C-N 3.31Å; R38-F40 PolarHBondContact O-N 2.78Å; F40-P42 WeakPolarHBondContact O-CD 3.07Å |
| 41 | T | 57.1 | Low | 56.8 | Low | 100 Ų | 100 | 127 Ų | 127 | 61% | 0.613 | 73% | 0.733 | S | S | * | * | | | trans | -71.5 | 107.1 | 167.6 | -33.3 | 0 | 0 | 0 | 0 | 102.7 | R39 | R39-T41 PolarHBondContact O-N 3.45Å; R39-T41 PolarHBondContact O-OG1 2.8Å |
| 42 | P | 58.1 | Low | 56.5 | Low | 82 Ų | 82 | 132.5 Ų | 132.5 | 53% | 0.532 | 74% | 0.741 | S | S | . | * | | | trans | -51.8 | 143.6 | 168.1 | 25.7 | -33.3 | 0 | 0 | 0 | 106.3 | F40 S44 | F40-P42 WeakPolarHBondContact O-CD 3.07Å; P42-S44 PolarHBondContact O-N 2.81Å |
| 43 | P | 54.9 | Low | 56.2 | Low | 110 Ų | 110 | 129.7 Ų | 129.7 | 71% | 0.714 | 74% | 0.739 | S | S | * | * | | | trans | -48.5 | 117.9 | 178 | 21.2 | -31.5 | 0 | 0 | 0 | 106.3 | T45 | P43-T45 VanDerWaalsContact C-N 3.33Å; P43-T45 PolarHBondContact O-N 2.86Å |
| 44 | S | 53.1 | Low | 56.2 | Low | 101 Ų | 101 | 132.2 Ų | 132.2 | 71% | 0.706 | 78% | 0.776 | S | S | * | * | | | trans | -53.1 | 112.9 | 173.4 | -83.8 | 0 | 0 | 0 | 0 | 103.9 | P42 A46 | P42-S44 PolarHBondContact O-N 2.81Å; S44-A46 PolarHBondContact O-N 2.76Å |
| 45 | T | 56.7 | Low | 56.3 | Low | 130 Ų | 130 | 133.1 Ų | 133.1 | 80% | 0.798 | 77% | 0.768 | S | S | * | * | | | trans | -67.3 | 71.6 | 158.5 | -33.7 | 0 | 0 | 0 | 0 | 104.2 | P43 L47 | P43-T45 VanDerWaalsContact C-N 3.33Å; P43-T45 PolarHBondContact O-N 2.86Å; T45-L47 PolarHBondContact O-N 2.67Å |
| 46 | A | 49.8 | Very low | 56.1 | Low | 73 Ų | 73 | 135.2 Ų | 135.2 | 60% | 0.603 | 77% | 0.774 | S | S | * | * | | | trans | -65.9 | 83.6 | 165.6 | 0 | 0 | 0 | 0 | 0 | 103.4 | S44 S48 | S44-A46 PolarHBondContact O-N 2.76Å; A46-S48 PolarHBondContact O-N 2.79Å |
| 47 | L | 56.9 | Low | 56 | Low | 156 Ų | 156 | 136.4 Ų | 136.4 | 82% | 0.817 | 78% | 0.778 | S | S | * | * | | | trans | -60 | 78.5 | 143.3 | -68.7 | 170.2 | 0 | 0 | 0 | 104.3 | T45 P49 | T45-L47 PolarHBondContact O-N 2.67Å; L47-P49 WeakPolarHBondContact O-CD 3.32Å |
| 48 | S | 51.6 | Low | 56.1 | Low | 91 Ų | 91 | 137.5 Ų | 137.5 | 64% | 0.636 | 78% | 0.776 | S | S | * | * | | | trans | -47.8 | 119.3 | 161.5 | -99.1 | 0 | 0 | 0 | 0 | 104.5 | A46 V50 | A46-S48 PolarHBondContact O-N 2.79Å; S48-V50 VanDerWaalsContact C-N 3.3Å; S48-V50 PolarHBondContact O-N 2.83Å |
| 49 | P | 53.6 | Low | 55.6 | Low | 117 Ų | 117 | 131.4 Ų | 131.4 | 76% | 0.76 | 77% | 0.769 | S | S | * | * | | | trans | -61.3 | 107 | 168.1 | 25.3 | -28.7 | 0 | 0 | 0 | 104.5 | L47 P51 | L47-P49 WeakPolarHBondContact O-CD 3.32Å; P49-P51 WeakPolarHBondContact O-CD 3.21Å |
| 50 | V | 59.2 | Low | 54.8 | Low | 125 Ų | 125 | 125.7 Ų | 125.7 | 76% | 0.758 | 77% | 0.765 | S | S | * | * | | | trans | -53.9 | 117 | 171 | 178 | 0 | 0 | 0 | 0 | 105 | S48 R52 | S48-V50 VanDerWaalsContact C-N 3.3Å; S48-V50 PolarHBondContact O-N 2.83Å; V50-R52 PolarHBondContact O-N 2.9Å |
| 51 | P | 57.5 | Low | 54.7 | Low | 118 Ų | 118 | 123.1 Ų | 123.1 | 77% | 0.766 | 77% | 0.769 | S | S | * | * | | | trans | -63.8 | 107.9 | 173.3 | -11.3 | 25.6 | 0 | 0 | 0 | 105.4 | P49 P53 | P49-P51 WeakPolarHBondContact O-CD 3.21Å; P51-P53 WeakPolarHBondContact O-CD 3.34Å |
| 52 | R | 50.8 | Low | 54.5 | Low | 227 Ų | 227 | 124.8 Ų | 124.8 | 86% | 0.857 | 78% | 0.781 | S | S | * | * | | | trans | -72.4 | 120.7 | 172.5 | -168.6 | -175.2 | -71.1 | -151 | 0.3 | 106.1 | V50 A54 | V50-R52 PolarHBondContact O-N 2.9Å; R52-A54 PolarHBondContact O-N 3.4Å |
| 53 | P | 56.4 | Low | 54.2 | Low | 123 Ų | 123 | 128.4 Ų | 128.4 | 80% | 0.799 | 80% | 0.802 | S | S | * | * | | | trans | -75.7 | 119.9 | 169.3 | 30.2 | -28 | 0 | 0 | 0 | 108.1 | P51 | P51-P53 WeakPolarHBondContact O-CD 3.34Š|
| 54 | A | 49.6 | Very low | 54.1 | Low | 170 Ų | 170 | 130.1 Ų | 130.1 | 100% | 1.405 | 81% | 0.809 | S | S | * | * | | | trans | -162.1 | 0 | 153 | 0 | 0 | 0 | 0 | 0 | 108.3 | R52 | R52-A54 PolarHBondContact O-N 3.4Š|