| 1 | M | 37.2 | Very low | 63.7 | Low | 239 Ų | 239 | 120 Ų | 120 | 100% | 1.177 | 63% | 0.633 | S | S | * | * | | | | 0 | 104.3 | 0 | -87.8 | 174.5 | 165 | 0 | 0 | 107.4 | | |
| 2 | E | 44 | Very low | 65.7 | Low | 187 Ų | 187 | 120.9 Ų | 120.9 | 87% | 0.874 | 63% | 0.628 | S | S | * | * | | | trans | -70.4 | 128.2 | 172.7 | -70.9 | 174.5 | 116 | 0 | 0 | 109.1 | Q4 | E2-Q4 PolarHBondContact O-N 3.5Š|
| 3 | M | 45.4 | Very low | 67.5 | Low | 171 Ų | 171 | 123.2 Ų | 123.2 | 84% | 0.842 | 62% | 0.624 | S | S | * | * | | | trans | -82.2 | 70.5 | 173.2 | -68.8 | -163.3 | 178.7 | 0 | 0 | 109.6 | Q5 | M3-Q5 PolarHBondContact O-N 3.07Š|
| 4 | Q | 53.7 | Low | 69 | Low | 121 Ų | 121 | 116.6 Ų | 116.6 | 57% | 0.565 | 59% | 0.59 | S | S | * | * | | | trans | -73 | 73.1 | 167.6 | -142.3 | -177.7 | -8.4 | 0 | 0 | 108.4 | E2 N6 | E2-Q4 PolarHBondContact O-N 3.5Å; Q4-N6 VanDerWaalsContact C-N 3.29Å; Q4-N6 WeakPolarHBondContact CG-OD1 3.45Å; Q4-N6 PolarHBondContact O-N 3.16Å; Q4-N6 PolarHBondContact O-OD1 3.43Å |
| 5 | Q | 55.5 | Low | 69.8 | Low | 130 Ų | 130 | 116.9 Ų | 116.9 | 61% | 0.607 | 60% | 0.6 | S | S | * | * | | | trans | -72.2 | 91.9 | 169.9 | -74.1 | -164.7 | -1.4 | 0 | 0 | 108 | M3 C7 | M3-Q5 PolarHBondContact O-N 3.07Å; Q5-C7 PolarHBondContact O-N 3Å |
| 6 | N | 60.5 | Low | 70.9 | Confident | 115 Ų | 115 | 114 Ų | 114 | 62% | 0.615 | 58% | 0.583 | S | S | * | * | | | trans | -71.6 | 72.8 | 176.2 | -61.6 | -12 | 0 | 0 | 0 | 109.7 | Q4 S8 | Q4-N6 VanDerWaalsContact C-N 3.29Å; Q4-N6 WeakPolarHBondContact CG-OD1 3.45Å; Q4-N6 PolarHBondContact O-N 3.16Å; Q4-N6 PolarHBondContact O-OD1 3.43Å; N6-S8 PolarHBondContact O-N 3.12Å |
| 7 | C | 65.9 | Low | 71.3 | Confident | 43 Ų | 43 | 115 Ų | 115 | 29% | 0.291 | 60% | 0.599 | S | S | . | * | | | trans | -61.8 | 132 | 167.1 | -71.3 | 0 | 0 | 0 | 0 | 108.8 | Q5 I9 I26 Y28 | Q5-C7 PolarHBondContact O-N 3Å; C7-I9 PolarHBondContact O-N 3.39Å; C7-I26 WeakPolarHBondContact CB-O 3.43Å; C7-I26 PolarHBondContact SG-O 3.44Å; C7-Y28 WeakPolarHBondContact O-CB 3.21Å |
| 8 | S | 75.5 | Confident | 71.9 | Confident | 119 Ų | 119 | 117.3 Ų | 117.3 | 83% | 0.832 | 61% | 0.611 | S | S | * | * | S | Bend | trans | -75.6 | -4.1 | 176.1 | 51.9 | 0 | 0 | 0 | 0 | 113.8 | N6 | N6-S8 PolarHBondContact O-N 3.12Š|
| 9 | I | 85.4 | Confident | 72.7 | Confident | 108 Ų | 108 | 112.6 Ų | 112.6 | 55% | 0.554 | 59% | 0.593 | S | S | * | * | S | Bend | trans | -94.4 | 121 | -174.7 | -56.5 | 173.2 | 0 | 0 | 0 | 108.9 | C7 F27 Y28 | C7-I9 PolarHBondContact O-N 3.39Å; I9-F27 HydrophobicContact CB-CD1 4.26Å; I9-F27 HydrophobicContact CG2-CD1 4.14Å; I9-F27 HydrophobicContact CG2-CE1 4.39Å; I9-Y28 WeakPolarHBondContact O-CB 3.39Å; I9-Y28 PolarHBondContact O-N 3.38Å |
| 10 | S | 87.1 | Confident | 73.6 | Confident | 83 Ų | 83 | 107.5 Ų | 107.5 | 58% | 0.58 | 57% | 0.568 | S | S | * | * | B | Isolated β-bridge | trans | -61.4 | 145.4 | 176.6 | 52.6 | 0 | 0 | 0 | 0 | 112.4 | F12 | S10-F12 PolarHBondContact O-N 3.16Å |
| 11 | C | 90.9 | Very high | 74.3 | Confident | 4 Ų | 4 | 107.5 Ų | 107.5 | 3% | 0.027 | 57% | 0.572 | C | S | . | * | P | Polyproline II helix | trans | -74.5 | 116.1 | 177.2 | -169.6 | 0 | 0 | 0 | 0 | 110.7 | W13 E14 C20 C25 F27 Y28 H29 | C11-W13 PolarHBondContact O-N 3.19Å; C11-W13 VanDerWaalsContact O-N 3.08Å; C11-E14 HydrophobicContact CB-CB 4.38Å; C11-E14 VanDerWaalsContact O-CB 3.3Å; C11-E14 WeakPolarHBondContact O-CB 3.32Å; C11-E14 PolarHBondContact O-N 3.37Å; C11-C20 VanDerWaalsContact SG-SG 3.65Å; C11-C25 VanDerWaalsContact SG-SG 3.63Å; C11-F27 HydrophobicContact CB-CB 3.67Å; C11-Y28 WeakPolarHBondContact CB-O 3.25Å; C11-Y28 PolarHBondContact N-O 3.02Å; C11-H29 WeakPolarHBondContact CB-CE1 3.35Å; C11-H29 PolarHBondContact SG-CE1 3.38Å |
| 12 | F | 87.9 | Confident | 76.8 | Confident | 131 Ų | 131 | 102.1 Ų | 102.1 | 58% | 0.575 | 54% | 0.542 | S | S | * | . | G | 310 helix | trans | -50.9 | -32.8 | 173.3 | 177 | -97.6 | 0 | 0 | 0 | 113.8 | S10 E14 T15 Q16 | S10-F12 PolarHBondContact O-N 3.16Å; F12-E14 VanDerWaalsContact C-N 3.28Å; F12-E14 PolarHBondContact O-N 3.47Å; F12-T15 PolarHBondContact O-OG1 3.43Å; F12-T15 VanDerWaalsContact O-OG1 3.09Å; F12-Q16 HydrophobicContact CE1-CG 4.47Å |
| 13 | W | 89.1 | Confident | 78.7 | Confident | 151 Ų | 151 | 97.1 Ų | 97.1 | 57% | 0.572 | 52% | 0.52 | S | S | * | . | G | 310 helix | trans | -77.6 | -8.3 | -179.7 | -61.9 | 99.2 | 0 | 0 | 0 | 114.1 | C11 Q16 G19 C20 | C11-W13 PolarHBondContact O-N 3.19Å; C11-W13 VanDerWaalsContact O-N 3.08Å; W13-Q16 HydrophobicContact CE3-CB 4.28Å; W13-Q16 HydrophobicContact CE3-CG 3.79Å; W13-Q16 HydrophobicContact CZ3-CG 4.25Å; W13-Q16 PolarHBondContact O-N 3.35Å; W13-G19 CarbonylContact O-C 3.02Å; W13-G19 WeakPolarHBondContact O-CA 3.35Å; W13-C20 HydrophobicContact CB-CB 3.86Å; W13-C20 PolarHBondContact O-N 3.16Å |
| 14 | E | 87.4 | Confident | 80.6 | Confident | 31 Ų | 31 | 93.5 Ų | 93.5 | 15% | 0.145 | 51% | 0.512 | C | S | . | . | G | 310 helix | trans | -74 | -25.6 | 176.4 | -171.4 | 176.8 | 171.6 | 0 | 0 | 113.2 | C11 F12 Q16 H29 S30 K31 | C11-E14 HydrophobicContact CB-CB 4.38Å; C11-E14 VanDerWaalsContact O-CB 3.3Å; C11-E14 WeakPolarHBondContact O-CB 3.32Å; C11-E14 PolarHBondContact O-N 3.37Å; F12-E14 VanDerWaalsContact C-N 3.28Å; F12-E14 PolarHBondContact O-N 3.47Å; E14-Q16 VanDerWaalsContact C-N 3.33Å; E14-H29 VanDerWaalsContact OE2-CA 3.23Å; E14-H29 WeakPolarHBondContact OE2-CA 3.45Å; E14-H29 IonicContact OE2-ND1 3.28Å; E14-H29 PolarHBondContact OE2-ND1 3.25Å; E14-S30 WeakPolarHBondContact OE1-CA 3.33Å; E14-S30 WeakPolarHBondContact OE1-CB 3.35Å; E14-S30 PolarHBondContact OE1-N 2.83Å; E14-S30 PolarHBondContact OE1-OG 3.09Å; E14-S30 PolarHBondContact OE2-N 3.27Å; E14-S30 VanDerWaalsContact OE2-N 3.11Å; E14-K31 WeakPolarHBondContact OE1-CB 3.3Å; E14-K31 PolarHBondContact OE1-N 2.84Å |
| 15 | T | 82 | Confident | 82.2 | Confident | 120 Ų | 120 | 89 Ų | 89 | 74% | 0.736 | 49% | 0.493 | S | S | * | . | G | 310 helix | trans | -86.6 | -5.1 | 175.4 | 57.2 | 0 | 0 | 0 | 0 | 113.1 | F12 | F12-T15 PolarHBondContact O-OG1 3.43Å; F12-T15 VanDerWaalsContact O-OG1 3.09Å |
| 16 | Q | 86.6 | Confident | 83.7 | Confident | 71 Ų | 71 | 86.8 Ų | 86.8 | 33% | 0.332 | 49% | 0.485 | S | S | . | . | S | Bend | trans | -84.5 | 149.3 | 179.5 | -62.3 | -62.5 | -24.4 | 0 | 0 | 111 | F12 W13 E14 L18 G19 | F12-Q16 HydrophobicContact CE1-CG 4.47Å; W13-Q16 HydrophobicContact CE3-CB 4.28Å; W13-Q16 HydrophobicContact CE3-CG 3.79Å; W13-Q16 HydrophobicContact CZ3-CG 4.25Å; W13-Q16 PolarHBondContact O-N 3.35Å; E14-Q16 VanDerWaalsContact C-N 3.33Å; Q16-L18 PolarHBondContact O-N 3.38Å; Q16-L18 VanDerWaalsContact O-N 3.14Å; Q16-G19 PolarHBondContact O-N 3.48Å |
| 17 | P | 78.9 | Confident | 85 | Confident | 131 Ų | 131 | 85.6 Ų | 85.6 | 85% | 0.851 | 47% | 0.474 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -63.4 | -23.1 | -175.3 | 24.8 | -35 | 0 | 0 | 0 | 114.1 | | |
| 18 | L | 81.4 | Confident | 86 | Confident | 157 Ų | 157 | 87 Ų | 87 | 82% | 0.822 | 47% | 0.474 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -87.5 | -8.7 | 174.7 | -64.2 | 175.9 | 0 | 0 | 0 | 113.6 | Q16 | Q16-L18 PolarHBondContact O-N 3.38Å; Q16-L18 VanDerWaalsContact O-N 3.14Å |
| 19 | G | 86.8 | Confident | 86.6 | Confident | 27 Ų | 27 | 81.6 Ų | 81.6 | 28% | 0.278 | 44% | 0.435 | S | S | . | . | | | trans | 62.5 | -173.2 | -173.1 | 0 | 0 | 0 | 0 | 0 | 114.1 | W13 Q16 V21 | W13-G19 CarbonylContact O-C 3.02Å; W13-G19 WeakPolarHBondContact O-CA 3.35Å; Q16-G19 PolarHBondContact O-N 3.48Å; G19-V21 PolarHBondContact O-N 2.95Å |
| 20 | C | 90.4 | Very high | 86.6 | Confident | 11 Ų | 11 | 79.4 Ų | 79.4 | 7% | 0.074 | 43% | 0.43 | C | S | . | . | | | trans | -91.9 | 101.3 | 175.8 | -172.8 | 0 | 0 | 0 | 0 | 111.8 | C11 W13 K22 C25 H29 R33 I35 | C11-C20 VanDerWaalsContact SG-SG 3.65Å; W13-C20 HydrophobicContact CB-CB 3.86Å; W13-C20 PolarHBondContact O-N 3.16Å; C20-K22 VanDerWaalsContact C-N 3.27Å; C20-K22 PolarHBondContact O-N 3.1Å; C20-C25 VanDerWaalsContact SG-SG 3.69Å; C20-H29 WeakPolarHBondContact CB-CE1 3.39Å; C20-R33 PolarHBondContact O-NH1 2.6Å; C20-I35 WeakPolarHBondContact O-CD1 3.39Å |
| 21 | V | 89.6 | Confident | 86.5 | Confident | 108 Ų | 108 | 81.7 Ų | 81.7 | 66% | 0.655 | 43% | 0.429 | S | S | * | . | | | trans | -76.8 | -2 | 178.6 | -59.4 | 0 | 0 | 0 | 0 | 115 | G19 I23 I35 | G19-V21 PolarHBondContact O-N 2.95Å; V21-I23 PolarHBondContact O-N 2.75Å; V21-I35 WeakPolarHBondContact O-CG2 3.21Å |
| 22 | K | 87.9 | Confident | 86.3 | Confident | 126 Ų | 126 | 84.7 Ų | 84.7 | 55% | 0.548 | 45% | 0.449 | S | S | . | . | | | trans | -82.3 | 107 | 179.1 | -172.2 | 178.4 | -178.1 | -177.7 | 0 | 109.9 | C20 S24 C25 R33 | C20-K22 VanDerWaalsContact C-N 3.27Å; C20-K22 PolarHBondContact O-N 3.1Å; K22-S24 VanDerWaalsContact CE-O 3.26Å; K22-S24 WeakPolarHBondContact CE-O 3.33Å; K22-S24 PolarHBondContact O-N 3.3Å; K22-C25 HydrophobicContact CB-CB 4.39Å; K22-C25 WeakPolarHBondContact O-CB 3.41Å; K22-C25 PolarHBondContact O-N 2.98Å; K22-C25 VanDerWaalsContact O-N 3.12Å; K22-R33 PolarHBondContact O-NH1 3.31Å |
| 23 | I | 85.1 | Confident | 86.4 | Confident | 81 Ų | 81 | 80 Ų | 80 | 42% | 0.415 | 43% | 0.427 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -48.8 | -64.4 | -179.8 | -61.4 | 173.5 | 0 | 0 | 0 | 110.4 | V21 C25 R33 I35 L38 L40 | V21-I23 PolarHBondContact O-N 2.75Å; I23-C25 PolarHBondContact O-N 3Å; I23-R33 PolarHBondContact O-NH2 3.02Å; I23-R33 VanDerWaalsContact O-NH2 3.07Å; I23-I35 HydrophobicContact CD1-CG2 4.4Å; I23-I35 HydrophobicContact CG1-CB 4.27Å; I23-I35 HydrophobicContact CG1-CD1 4.21Å; I23-I35 HydrophobicContact CG1-CG2 3.81Å; I23-L38 HydrophobicContact CG2-CD2 4.14Å; I23-L40 HydrophobicContact CB-CD1 4.41Å; I23-L40 HydrophobicContact CG2-CD1 4.07Å; I23-L40 HydrophobicContact CG2-CD2 4.49Å |
| 24 | S | 84.3 | Confident | 86.2 | Confident | 96 Ų | 96 | 78.1 Ų | 78.1 | 67% | 0.671 | 43% | 0.428 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -81.1 | 60.5 | 172.3 | -42.8 | 0 | 0 | 0 | 0 | 111.9 | K22 | K22-S24 VanDerWaalsContact CE-O 3.26Å; K22-S24 WeakPolarHBondContact CE-O 3.33Å; K22-S24 PolarHBondContact O-N 3.3Å |
| 25 | C | 88.1 | Confident | 86.3 | Confident | 25 Ų | 25 | 77.2 Ų | 77.2 | 17% | 0.169 | 42% | 0.424 | C | S | . | . | | | trans | -71.6 | 129.7 | 167.1 | -167.2 | 0 | 0 | 0 | 0 | 109.1 | C11 C20 K22 I23 F27 H29 | C11-C25 VanDerWaalsContact SG-SG 3.63Å; C20-C25 VanDerWaalsContact SG-SG 3.69Å; K22-C25 HydrophobicContact CB-CB 4.39Å; K22-C25 WeakPolarHBondContact O-CB 3.41Å; K22-C25 PolarHBondContact O-N 2.98Å; K22-C25 VanDerWaalsContact O-N 3.12Å; I23-C25 PolarHBondContact O-N 3Å; C25-F27 VanDerWaalsContact C-N 3.34Å; C25-H29 VanDerWaalsContact CB-NE2 3.33Å; C25-H29 WeakPolarHBondContact CB-NE2 3.35Å; C25-H29 PolarHBondContact SG-NE2 3.38Å |
| 26 | I | 87.4 | Confident | 86.4 | Confident | 85 Ų | 85 | 79.2 Ų | 79.2 | 44% | 0.436 | 43% | 0.43 | S | S | . | . | | | trans | -82.7 | -14.7 | 175.8 | 61.5 | 172.9 | 0 | 0 | 0 | 112.4 | C7 | C7-I26 WeakPolarHBondContact CB-O 3.43Å; C7-I26 PolarHBondContact SG-O 3.44Å |
| 27 | F | 86.7 | Confident | 86.4 | Confident | 89 Ų | 89 | 78.6 Ų | 78.6 | 39% | 0.39 | 44% | 0.444 | S | S | . | . | S | Bend | trans | -86.4 | 153.7 | -178.9 | -62.2 | -77.1 | 0 | 0 | 0 | 111.1 | I9 C11 C25 H29 | I9-F27 HydrophobicContact CB-CD1 4.26Å; I9-F27 HydrophobicContact CG2-CD1 4.14Å; I9-F27 HydrophobicContact CG2-CE1 4.39Å; C11-F27 HydrophobicContact CB-CB 3.67Å; C25-F27 VanDerWaalsContact C-N 3.34Å; F27-H29 PolarHBondContact O-CD2 3.41Å |
| 28 | Y | 87.3 | Confident | 86.7 | Confident | 74 Ų | 74 | 76.6 Ų | 76.6 | 29% | 0.29 | 43% | 0.425 | S | S | . | . | B | Isolated β-bridge | trans | -63.7 | 140.1 | -179.4 | 172.2 | -82.8 | 0 | 0 | 0 | 112 | C7 I9 C11 S43 S44 | C7-Y28 WeakPolarHBondContact O-CB 3.21Å; I9-Y28 WeakPolarHBondContact O-CB 3.39Å; I9-Y28 PolarHBondContact O-N 3.38Å; C11-Y28 WeakPolarHBondContact CB-O 3.25Å; C11-Y28 PolarHBondContact N-O 3.02Å; Y28-S43 WeakPolarHBondContact CA-OG 3.11Å; Y28-S43 WeakPolarHBondContact CD2-OG 3.42Å; Y28-S44 VanDerWaalsContact CE2-OG 3.3Å; Y28-S44 WeakPolarHBondContact CE2-OG 3.26Å; Y28-S44 PolarHBondContact OH-OG 3.13Å |
| 29 | H | 88.7 | Confident | 87 | Confident | 4 Ų | 4 | 75.5 Ų | 75.5 | 2% | 0.019 | 41% | 0.414 | C | S | . | . | | | trans | -123.9 | 119 | 175.7 | -75.5 | -59 | 0 | 0 | 0 | 111.8 | C11 E14 C20 C25 F27 R33 P42 S43 | C11-H29 WeakPolarHBondContact CB-CE1 3.35Å; C11-H29 PolarHBondContact SG-CE1 3.38Å; E14-H29 VanDerWaalsContact OE2-CA 3.23Å; E14-H29 WeakPolarHBondContact OE2-CA 3.45Å; E14-H29 IonicContact OE2-ND1 3.28Å; E14-H29 PolarHBondContact OE2-ND1 3.25Å; C20-H29 WeakPolarHBondContact CB-CE1 3.39Å; C25-H29 VanDerWaalsContact CB-NE2 3.33Å; C25-H29 WeakPolarHBondContact CB-NE2 3.35Å; C25-H29 PolarHBondContact SG-NE2 3.38Å; F27-H29 PolarHBondContact O-CD2 3.41Å; H29-R33 VanDerWaalsContact CD2-CZ 3.43Å; H29-R33 PolarHBondContact CD2-NE 3.01Å; H29-R33 VanDerWaalsContact CD2-NE 3.3Å; H29-P42 CarbonylContact O-C 3.54Å; H29-P42 WeakPolarHBondContact O-CA 3.45Å; H29-P42 WeakPolarHBondContact O-CB 3.24Å; H29-S43 PolarHBondContact N-OG 3.41Å; H29-S43 PolarHBondContact O-N 3.24Å; H29-S43 PolarHBondContact O-OG 3.46Å |
| 30 | S | 84.9 | Confident | 87.1 | Confident | 63 Ų | 63 | 75.6 Ų | 75.6 | 44% | 0.441 | 41% | 0.408 | S | S | . | . | S | Bend | trans | -80.4 | -30 | 177.6 | 73.9 | 0 | 0 | 0 | 0 | 113 | E14 | E14-S30 WeakPolarHBondContact OE1-CA 3.33Å; E14-S30 WeakPolarHBondContact OE1-CB 3.35Å; E14-S30 PolarHBondContact OE1-N 2.83Å; E14-S30 PolarHBondContact OE1-OG 3.09Å; E14-S30 PolarHBondContact OE2-N 3.27Å; E14-S30 VanDerWaalsContact OE2-N 3.11Å |
| 31 | K | 85.4 | Confident | 86.8 | Confident | 131 Ų | 131 | 79.2 Ų | 79.2 | 57% | 0.57 | 43% | 0.431 | S | S | * | . | S | Bend | trans | -107 | 148.6 | -178.4 | -65.8 | 169.1 | -173.5 | 174.9 | 0 | 111 | E14 | E14-K31 WeakPolarHBondContact OE1-CB 3.3Å; E14-K31 PolarHBondContact OE1-N 2.84Å |
| 32 | P | 87 | Confident | 86.7 | Confident | 67 Ų | 67 | 76 Ų | 76 | 44% | 0.435 | 41% | 0.413 | S | S | . | . | | | trans | -63 | 153.8 | 168.1 | 28.4 | -33.9 | 0 | 0 | 0 | 110.4 | F39 L40 | P32-F39 HydrophobicContact CB-CD2 4.5Å; P32-F39 HydrophobicContact CB-CE1 4.22Å; P32-F39 HydrophobicContact CB-CE2 3.55Å; P32-F39 HydrophobicContact CB-CZ 3.38Å; P32-F39 HydrophobicContact CG-CE2 4.17Å; P32-F39 HydrophobicContact CG-CZ 4.11Å; P32-L40 CarbonylContact C-O 3.55Å; P32-L40 VanDerWaalsContact CA-O 3.28Å; P32-L40 WeakPolarHBondContact CA-O 3.48Å |
| 33 | R | 89.4 | Confident | 86.2 | Confident | 31 Ų | 31 | 71.8 Ų | 71.8 | 12% | 0.117 | 40% | 0.399 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.2 | 134.1 | -178.5 | -57.7 | -179.3 | -67 | 140.6 | -1.8 | 109.4 | C20 K22 I23 H29 I35 L40 | C20-R33 PolarHBondContact O-NH1 2.6Å; K22-R33 PolarHBondContact O-NH1 3.31Å; I23-R33 PolarHBondContact O-NH2 3.02Å; I23-R33 VanDerWaalsContact O-NH2 3.07Å; H29-R33 VanDerWaalsContact CD2-CZ 3.43Å; H29-R33 PolarHBondContact CD2-NE 3.01Å; H29-R33 VanDerWaalsContact CD2-NE 3.3Å; R33-I35 HydrophobicContact CB-CD1 4.38Å; R33-I35 HydrophobicContact CB-CG1 4.32Å; R33-L40 HydrophobicContact CB-CB 4.45Å; R33-L40 PolarHBondContact N-O 2.91Å; R33-L40 PolarHBondContact O-N 2.89Å |
| 34 | N | 85.8 | Confident | 85.2 | Confident | 113 Ų | 113 | 69.3 Ų | 69.3 | 60% | 0.604 | 39% | 0.389 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -103 | 121.4 | 166.8 | -169.4 | -50.7 | 0 | 0 | 0 | 108.1 | G37 L38 | N34-G37 VanDerWaalsContact OD1-CA 3.28Å; N34-G37 WeakPolarHBondContact OD1-CA 3.39Å; N34-G37 PolarHBondContact OD1-N 2.86Å; N34-G37 VanDerWaalsContact OD1-N 3.09Å; N34-L38 WeakPolarHBondContact CA-O 3.39Å |
| 35 | I | 88 | Confident | 83.7 | Confident | 12 Ų | 12 | 71 Ų | 71 | 6% | 0.062 | 39% | 0.391 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.3 | 111.8 | -178.6 | -53.2 | 174 | 0 | 0 | 0 | 107.4 | C20 V21 I23 R33 G37 L38 L40 | C20-I35 WeakPolarHBondContact O-CD1 3.39Å; V21-I35 WeakPolarHBondContact O-CG2 3.21Å; I23-I35 HydrophobicContact CD1-CG2 4.4Å; I23-I35 HydrophobicContact CG1-CB 4.27Å; I23-I35 HydrophobicContact CG1-CD1 4.21Å; I23-I35 HydrophobicContact CG1-CG2 3.81Å; R33-I35 HydrophobicContact CB-CD1 4.38Å; R33-I35 HydrophobicContact CB-CG1 4.32Å; I35-G37 PolarHBondContact O-N 2.89Å; I35-L38 PolarHBondContact N-O 3.33Å; I35-L38 VanDerWaalsContact O-CB 3.29Å; I35-L38 WeakPolarHBondContact O-CB 3.38Å; I35-L38 PolarHBondContact O-N 3.37Å; I35-L40 HydrophobicContact CD1-CD1 3.7Å; I35-L40 HydrophobicContact CG1-CD1 4.49Å |
| 36 | N | 85.2 | Confident | 81.6 | Confident | 161 Ų | 161 | 75.9 Ų | 75.9 | 86% | 0.861 | 41% | 0.414 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 53.1 | 37.4 | -177.3 | -54.9 | -15.4 | 0 | 0 | 0 | 113.3 | L38 | N36-L38 VanDerWaalsContact C-N 3.26Å; N36-L38 PolarHBondContact O-N 2.82Å |
| 37 | G | 85.6 | Confident | 79.1 | Confident | 59 Ų | 59 | 77.3 Ų | 77.3 | 61% | 0.608 | 43% | 0.427 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 84.5 | -14.3 | -176.4 | 0 | 0 | 0 | 0 | 0 | 114.7 | N34 I35 F39 | N34-G37 VanDerWaalsContact OD1-CA 3.28Å; N34-G37 WeakPolarHBondContact OD1-CA 3.39Å; N34-G37 PolarHBondContact OD1-N 2.86Å; N34-G37 VanDerWaalsContact OD1-N 3.09Å; I35-G37 PolarHBondContact O-N 2.89Å; G37-F39 PolarHBondContact O-N 3.21Å |
| 38 | L | 86.4 | Confident | 76.7 | Confident | 89 Ų | 89 | 80.4 Ų | 80.4 | 47% | 0.466 | 45% | 0.446 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -77.7 | 116.5 | 175 | -174.7 | 65 | 0 | 0 | 0 | 110.2 | I23 N34 I35 N36 L40 | I23-L38 HydrophobicContact CG2-CD2 4.14Å; N34-L38 WeakPolarHBondContact CA-O 3.39Å; I35-L38 PolarHBondContact N-O 3.33Å; I35-L38 VanDerWaalsContact O-CB 3.29Å; I35-L38 WeakPolarHBondContact O-CB 3.38Å; I35-L38 PolarHBondContact O-N 3.37Å; N36-L38 VanDerWaalsContact C-N 3.26Å; N36-L38 PolarHBondContact O-N 2.82Å; L38-L40 HydrophobicContact CD2-CD2 3.79Å; L38-L40 HydrophobicContact CD2-CG 4.46Å; L38-L40 HydrophobicContact CG-CD2 3.96Å; L38-L40 HydrophobicContact CG-CG 4.41Å |
| 39 | F | 88.2 | Confident | 74 | Confident | 133 Ų | 133 | 84 Ų | 84 | 58% | 0.583 | 47% | 0.466 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -81.1 | 117.8 | 171.3 | -175.8 | -92.9 | 0 | 0 | 0 | 110.2 | P32 G37 | P32-F39 HydrophobicContact CB-CD2 4.5Å; P32-F39 HydrophobicContact CB-CE1 4.22Å; P32-F39 HydrophobicContact CB-CE2 3.55Å; P32-F39 HydrophobicContact CB-CZ 3.38Å; P32-F39 HydrophobicContact CG-CE2 4.17Å; P32-F39 HydrophobicContact CG-CZ 4.11Å; G37-F39 PolarHBondContact O-N 3.21Å |
| 40 | L | 87.1 | Confident | 71.8 | Confident | 29 Ų | 29 | 93 Ų | 93 | 15% | 0.152 | 51% | 0.505 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.2 | 124.6 | 173.4 | -59.5 | 176.8 | 0 | 0 | 0 | 108.8 | I23 P32 R33 I35 L38 | I23-L40 HydrophobicContact CB-CD1 4.41Å; I23-L40 HydrophobicContact CG2-CD1 4.07Å; I23-L40 HydrophobicContact CG2-CD2 4.49Å; P32-L40 CarbonylContact C-O 3.55Å; P32-L40 VanDerWaalsContact CA-O 3.28Å; P32-L40 WeakPolarHBondContact CA-O 3.48Å; R33-L40 HydrophobicContact CB-CB 4.45Å; R33-L40 PolarHBondContact N-O 2.91Å; R33-L40 PolarHBondContact O-N 2.89Å; I35-L40 HydrophobicContact CD1-CD1 3.7Å; I35-L40 HydrophobicContact CG1-CD1 4.49Å; L38-L40 HydrophobicContact CD2-CD2 3.79Å; L38-L40 HydrophobicContact CD2-CG 4.46Å; L38-L40 HydrophobicContact CG-CD2 3.96Å; L38-L40 HydrophobicContact CG-CG 4.41Å |
| 41 | P | 84.7 | Confident | 69.2 | Low | 87 Ų | 87 | 97.6 Ų | 97.6 | 57% | 0.565 | 52% | 0.519 | S | S | * | . | | | trans | -66.3 | 165 | 176 | 29 | -34.9 | 0 | 0 | 0 | 111.6 | | |
| 42 | P | 86.9 | Confident | 66.7 | Low | 42 Ų | 42 | 96 Ų | 96 | 27% | 0.273 | 52% | 0.524 | S | S | . | . | | | trans | -51.5 | 148.6 | 165.1 | -23.5 | 34 | 0 | 0 | 0 | 111.2 | H29 S44 | H29-P42 CarbonylContact O-C 3.54Å; H29-P42 WeakPolarHBondContact O-CA 3.45Å; H29-P42 WeakPolarHBondContact O-CB 3.24Å; P42-S44 PolarHBondContact O-N 3.23Å |
| 43 | S | 78.3 | Confident | 64.1 | Low | 37 Ų | 37 | 101 Ų | 101 | 26% | 0.259 | 54% | 0.542 | S | S | . | . | S | Bend | trans | -71 | -11.5 | 177.9 | 63.2 | 0 | 0 | 0 | 0 | 113.3 | Y28 H29 | Y28-S43 WeakPolarHBondContact CA-OG 3.11Å; Y28-S43 WeakPolarHBondContact CD2-OG 3.42Å; H29-S43 PolarHBondContact N-OG 3.41Å; H29-S43 PolarHBondContact O-N 3.24Å; H29-S43 PolarHBondContact O-OG 3.46Å |
| 44 | S | 64.9 | Low | 61.4 | Low | 29 Ų | 29 | 108 Ų | 108 | 20% | 0.203 | 58% | 0.576 | C | S | . | * | | | trans | -119.7 | 108.9 | 173.8 | 56.2 | 0 | 0 | 0 | 0 | 112.4 | Y28 P42 I46 | Y28-S44 VanDerWaalsContact CE2-OG 3.3Å; Y28-S44 WeakPolarHBondContact CE2-OG 3.26Å; Y28-S44 PolarHBondContact OH-OG 3.13Å; P42-S44 PolarHBondContact O-N 3.23Å; S44-I46 PolarHBondContact O-N 2.8Å; S44-I46 VanDerWaalsContact O-N 3.09Å |
| 45 | N | 52.1 | Low | 58.6 | Low | 131 Ų | 131 | 106 Ų | 106 | 70% | 0.701 | 58% | 0.582 | S | S | * | * | | | trans | -75.4 | 54.7 | 148.8 | 47.5 | -76.5 | 0 | 0 | 0 | 110.8 | T47 | N45-T47 VanDerWaalsContact C-N 3.26Å; N45-T47 PolarHBondContact O-N 3.28Å; N45-T47 VanDerWaalsContact O-N 3.13Å |
| 46 | I | 43.3 | Very low | 55.9 | Low | 128 Ų | 128 | 113.5 Ų | 113.5 | 66% | 0.656 | 62% | 0.62 | S | S | * | * | | | trans | -80.3 | 85.2 | 161.7 | -65 | 165.9 | 0 | 0 | 0 | 106.5 | S44 L48 | S44-I46 PolarHBondContact O-N 2.8Å; S44-I46 VanDerWaalsContact O-N 3.09Å; I46-L48 PolarHBondContact O-N 2.89Å |
| 47 | T | 35.7 | Very low | 53.7 | Low | 115 Ų | 115 | 111.1 Ų | 111.1 | 71% | 0.706 | 61% | 0.614 | S | S | * | * | | | trans | -54.2 | 125.4 | 142.9 | 5.2 | 0 | 0 | 0 | 0 | 106.6 | N45 Q49 | N45-T47 VanDerWaalsContact C-N 3.26Å; N45-T47 PolarHBondContact O-N 3.28Å; N45-T47 VanDerWaalsContact O-N 3.13Å; T47-Q49 PolarHBondContact O-N 3.37Å |
| 48 | L | 36.6 | Very low | 51 | Low | 154 Ų | 154 | 116.4 Ų | 116.4 | 81% | 0.806 | 63% | 0.627 | S | S | * | * | | | trans | -70 | 73.2 | 173.5 | -172.4 | 78.1 | 0 | 0 | 0 | 109.4 | I46 K50 | I46-L48 PolarHBondContact O-N 2.89Å; L48-K50 VanDerWaalsContact C-N 3.28Å; L48-K50 PolarHBondContact O-N 3.36Å |
| 49 | Q | 31 | Very low | 48.5 | Very low | 150 Ų | 150 | 120.6 Ų | 120.6 | 70% | 0.701 | 65% | 0.645 | S | S | * | * | | | trans | -65.2 | 90.5 | 164.8 | -87.3 | -77.8 | 8.8 | 0 | 0 | 107.6 | T47 E51 | T47-Q49 PolarHBondContact O-N 3.37Å; Q49-E51 PolarHBondContact O-N 2.97Å; Q49-E51 VanDerWaalsContact O-N 3.1Å |
| 50 | K | 41 | Very low | 45.6 | Very low | 193 Ų | 193 | 120.5 Ų | 120.5 | 84% | 0.839 | 66% | 0.655 | S | S | * | * | | | trans | -83.9 | 67.4 | 176.5 | -171 | -169.8 | 172.2 | -175.8 | 0 | 109.8 | L48 | L48-K50 VanDerWaalsContact C-N 3.28Å; L48-K50 PolarHBondContact O-N 3.36Å |
| 51 | E | 30.6 | Very low | 43.2 | Very low | 159 Ų | 159 | 127 Ų | 127 | 74% | 0.743 | 69% | 0.685 | S | S | * | * | | | trans | -154.1 | 139.9 | 171.3 | -102.9 | -166.6 | 116.5 | 0 | 0 | 107.9 | Q49 | Q49-E51 PolarHBondContact O-N 2.97Å; Q49-E51 VanDerWaalsContact O-N 3.1Å |
| 52 | S | 33.2 | Very low | 40.7 | Very low | 96 Ų | 96 | 128.5 Ų | 128.5 | 67% | 0.671 | 70% | 0.697 | S | S | * | * | | | cis | -162.1 | 179.6 | -2.8 | -157.7 | 0 | 0 | 0 | 0 | 110.4 | | |
| 53 | Q | 33 | Very low | 38.1 | Very low | 173 Ų | 173 | 133.8 Ų | 133.8 | 81% | 0.808 | 72% | 0.718 | S | S | * | * | | | trans | 79.7 | 136.6 | 173.3 | -45.9 | -165.2 | -4.2 | 0 | 0 | 116.3 | | |
| 54 | E | 32.3 | Very low | 35.8 | Very low | 179 Ų | 179 | 138.9 Ų | 138.9 | 84% | 0.836 | 74% | 0.738 | S | S | * | * | | | cis | -152 | 154.6 | 10.4 | -150.1 | 173.5 | 164.4 | 0 | 0 | 112.1 | | |
| 55 | G | 25.8 | Very low | 34.6 | Very low | 70 Ų | 70 | 143 Ų | 143 | 72% | 0.722 | 76% | 0.764 | S | S | * | * | | | trans | 7.7 | 145.2 | 173.5 | 0 | 0 | 0 | 0 | 0 | 123 | | |
| 56 | I | 31.9 | Very low | 34.2 | Very low | 169 Ų | 169 | 144.2 Ų | 144.2 | 87% | 0.867 | 77% | 0.769 | S | S | * | * | | | cis | -158.9 | 158.5 | 34.6 | -87.5 | 174.2 | 0 | 0 | 0 | 107.8 | | |
| 57 | P | 38.7 | Very low | 33.9 | Very low | 112 Ų | 112 | 147.9 Ų | 147.9 | 73% | 0.727 | 78% | 0.781 | S | S | * | * | | | trans | -89.8 | 153.9 | -155.3 | 35.1 | -35.6 | 0 | 0 | 0 | 115.6 | | |
| 58 | L | 29 | Very low | 34 | Very low | 170 Ų | 170 | 147.7 Ų | 147.7 | 89% | 0.89 | 78% | 0.781 | S | S | * | * | | | trans | -112.8 | 117.3 | 148.4 | -120.7 | 86.1 | 0 | 0 | 0 | 110.4 | | |
| 59 | Q | 33.7 | Very low | 34.3 | Very low | 177 Ų | 177 | 147.7 Ų | 147.7 | 83% | 0.827 | 78% | 0.777 | S | S | * | * | | | trans | -77.4 | 114.2 | 169.7 | 173.6 | -174.8 | 0.9 | 0 | 0 | 109 | | |
| 60 | T | 27.5 | Very low | 34.6 | Very low | 131 Ų | 131 | 149.5 Ų | 149.5 | 80% | 0.804 | 79% | 0.786 | S | S | * | * | | | trans | -132.2 | 122.6 | 155.6 | -51.3 | 0 | 0 | 0 | 0 | 109.2 | | |
| 61 | Q | 36.3 | Very low | 34.5 | Very low | 166 Ų | 166 | 146 Ų | 146 | 78% | 0.776 | 78% | 0.776 | S | S | * | * | | | trans | -84.5 | 128.2 | -168.2 | 178.8 | -177.1 | 18.2 | 0 | 0 | 111.3 | | |
| 62 | S | 32.6 | Very low | 34.8 | Very low | 118 Ų | 118 | 146.6 Ų | 146.6 | 83% | 0.825 | 78% | 0.783 | S | S | * | * | | | trans | -158.7 | 123.8 | 157.3 | -169.4 | 0 | 0 | 0 | 0 | 112.3 | | |
| 63 | Q | 33.3 | Very low | 35.2 | Very low | 153 Ų | 153 | 147.3 Ų | 147.3 | 72% | 0.715 | 79% | 0.788 | S | S | * | * | | | trans | -127.5 | 145.7 | 172.3 | -74.8 | 172.6 | -102.6 | 0 | 0 | 106.1 | | |
| 64 | E | 29.7 | Very low | 35.8 | Very low | 143 Ų | 143 | 149.8 Ų | 149.8 | 67% | 0.668 | 79% | 0.79 | S | S | * | * | | | cis | -159.7 | -157.8 | 1 | -120.6 | 178.6 | 84.4 | 0 | 0 | 106.1 | | |
| 65 | P | 40.5 | Very low | 36.2 | Very low | 115 Ų | 115 | 146.6 Ų | 146.6 | 75% | 0.747 | 78% | 0.784 | S | S | * | * | | | cis | -129.4 | 179.4 | -7.8 | 20.6 | 5.3 | 0 | 0 | 0 | 115 | | |
| 66 | L | 43.8 | Very low | 36.9 | Very low | 157 Ų | 157 | 150 Ų | 150 | 82% | 0.822 | 78% | 0.784 | S | S | * | * | | | trans | -63.2 | 141 | 179.4 | -60.6 | 150 | 0 | 0 | 0 | 115.6 | | |
| 67 | K | 36.6 | Very low | 37.7 | Very low | 205 Ų | 205 | 150.2 Ų | 150.2 | 89% | 0.891 | 78% | 0.781 | S | S | * | * | | | trans | -177.6 | 167.2 | 137.7 | -105.3 | 168.5 | -171.3 | -178.5 | 0 | 112.8 | | |
| 68 | P | 36.6 | Very low | 38 | Very low | 111 Ų | 111 | 152.4 Ų | 152.4 | 72% | 0.721 | 78% | 0.782 | S | S | * | * | | | | -121.6 | 158.2 | -110.9 | 39.2 | -25.8 | 0 | 0 | 0 | 117.3 | E70 | P68-E70 PolarHBondContact O-N 2.89Š|
| 69 | Q | 43.2 | Very low | 38.8 | Very low | 154 Ų | 154 | 149.8 Ų | 149.8 | 72% | 0.72 | 78% | 0.775 | S | S | * | * | | | trans | 24.5 | 90.7 | 152.2 | -170.2 | -175.6 | -27 | 0 | 0 | 117.4 | N71 | Q69-N71 PolarHBondContact NE2-OD1 3.16Å; Q69-N71 PolarHBondContact O-N 2.84Å |
| 70 | E | 37.6 | Very low | 39.3 | Very low | 189 Ų | 189 | 149.3 Ų | 149.3 | 88% | 0.883 | 78% | 0.777 | S | S | * | * | | | trans | -73.2 | 112.8 | 160.6 | -68.6 | -171.3 | 157.1 | 0 | 0 | 109.9 | P68 I72 | P68-E70 PolarHBondContact O-N 2.89Å; E70-I72 PolarHBondContact O-N 3.23Å |
| 71 | N | 38.3 | Very low | 40 | Very low | 118 Ų | 118 | 148.9 Ų | 148.9 | 63% | 0.631 | 77% | 0.774 | S | S | * | * | | | trans | -72.5 | 117.6 | 174.9 | -66.6 | -72.4 | 0 | 0 | 0 | 109.3 | Q69 S73 | Q69-N71 PolarHBondContact NE2-OD1 3.16Å; Q69-N71 PolarHBondContact O-N 2.84Å; N71-S73 PolarHBondContact O-N 3.25Å |
| 72 | I | 37.5 | Very low | 40.1 | Very low | 172 Ų | 172 | 148.3 Ų | 148.3 | 88% | 0.882 | 78% | 0.776 | S | S | * | * | | | trans | -65.2 | 106.9 | 171.7 | -59.6 | 172.2 | 0 | 0 | 0 | 108 | E70 R74 | E70-I72 PolarHBondContact O-N 3.23Å; I72-R74 PolarHBondContact O-N 2.86Å |
| 73 | S | 41.4 | Very low | 40.5 | Very low | 111 Ų | 111 | 151.6 Ų | 151.6 | 78% | 0.776 | 78% | 0.775 | S | S | * | * | P | Polyproline II helix | trans | -55.9 | 127 | -178 | -58.1 | 0 | 0 | 0 | 0 | 111.9 | N71 | N71-S73 PolarHBondContact O-N 3.25Š|
| 74 | R | 45.3 | Very low | 40.9 | Very low | 226 Ų | 226 | 150.1 Ų | 150.1 | 85% | 0.853 | 78% | 0.776 | S | S | * | * | P | Polyproline II helix | trans | -71.4 | 140.3 | 167.6 | -65.7 | -177.4 | 178.2 | -136.7 | -0.4 | 109.2 | I72 I76 | I72-R74 PolarHBondContact O-N 2.86Å; R74-I76 PolarHBondContact O-N 3.31Å |
| 75 | P | 40.8 | Very low | 41.4 | Very low | 112 Ų | 112 | 150.6 Ų | 150.6 | 73% | 0.727 | 78% | 0.784 | S | S | * | * | P | Polyproline II helix | trans | -62 | 119.1 | 173.3 | -21.5 | 33 | 0 | 0 | 0 | 110.9 | H77 | P75-H77 PolarHBondContact O-N 3.39Š|
| 76 | I | 41.6 | Very low | 41.4 | Very low | 140 Ų | 140 | 154.5 Ų | 154.5 | 72% | 0.718 | 79% | 0.789 | S | S | * | * | | | trans | -82.7 | 98.2 | 171.7 | -58.5 | 174.4 | 0 | 0 | 0 | 107.4 | R74 | R74-I76 PolarHBondContact O-N 3.31Š|
| 77 | H | 47.4 | Very low | 41.5 | Very low | 174 Ų | 174 | 155.6 Ų | 155.6 | 81% | 0.806 | 79% | 0.79 | S | S | * | * | P | Polyproline II helix | trans | -79.2 | 117.6 | 164.7 | -82.1 | -84.2 | 0 | 0 | 0 | 109.1 | P75 | P75-H77 PolarHBondContact O-N 3.39Š|
| 78 | H | 45.8 | Very low | 41.9 | Very low | 158 Ų | 158 | 153.9 Ų | 153.9 | 73% | 0.731 | 79% | 0.786 | S | S | * | * | P | Polyproline II helix | trans | -74.5 | 131.1 | 171.2 | -65.5 | -104.5 | 0 | 0 | 0 | 109.4 | L80 | H78-L80 PolarHBondContact O-N 2.84Š|
| 79 | P | 45.8 | Very low | 42.3 | Very low | 116 Ų | 116 | 157.6 Ų | 157.6 | 75% | 0.753 | 79% | 0.793 | S | S | * | * | P | Polyproline II helix | trans | -72.5 | 123.4 | 175 | 28.7 | -32.5 | 0 | 0 | 0 | 110.3 | V81 | P79-V81 PolarHBondContact O-N 3.13Š|
| 80 | L | 43 | Very low | 42.6 | Very low | 166 Ų | 166 | 158.5 Ų | 158.5 | 87% | 0.869 | 80% | 0.797 | S | S | * | * | | | trans | -75.9 | 111.5 | 170.3 | -67.6 | 172.6 | 0 | 0 | 0 | 109 | H78 L82 | H78-L80 PolarHBondContact O-N 2.84Å; L80-L82 PolarHBondContact O-N 3.5Å |
| 81 | V | 42.3 | Very low | 43 | Very low | 123 Ų | 123 | 157.8 Ų | 157.8 | 75% | 0.745 | 79% | 0.794 | S | S | * | * | | | trans | -81.3 | 101.4 | 175.8 | -179.3 | 0 | 0 | 0 | 0 | 109.1 | P79 K83 | P79-V81 PolarHBondContact O-N 3.13Å; V81-K83 PolarHBondContact O-N 3.27Å |
| 82 | L | 40.3 | Very low | 43.1 | Very low | 154 Ų | 154 | 158.5 Ų | 158.5 | 81% | 0.806 | 80% | 0.802 | S | S | * | * | | | trans | -76.9 | 112.2 | 165.7 | -66 | 175.5 | 0 | 0 | 0 | 108.6 | L80 T84 | L80-L82 PolarHBondContact O-N 3.5Å; L82-T84 PolarHBondContact O-N 3.33Å |
| 83 | K | 40.6 | Very low | 43.4 | Very low | 187 Ų | 187 | 157 Ų | 157 | 81% | 0.813 | 80% | 0.796 | S | S | * | * | | | trans | -76.8 | 97.4 | 167.6 | -71.1 | -175.6 | 176.6 | -175.2 | 0 | 108.8 | V81 N85 | V81-K83 PolarHBondContact O-N 3.27Å; K83-N85 PolarHBondContact O-N 2.8Å |
| 84 | T | 41.6 | Very low | 43.8 | Very low | 121 Ų | 121 | 159.1 Ų | 159.1 | 74% | 0.742 | 79% | 0.794 | S | S | * | * | | | trans | -77.3 | 110.8 | 161.6 | 49.7 | 0 | 0 | 0 | 0 | 107.8 | L82 F86 | L82-T84 PolarHBondContact O-N 3.33Å; T84-F86 PolarHBondContact O-N 3.14Å |
| 85 | N | 39.3 | Very low | 43.5 | Very low | 154 Ų | 154 | 157.3 Ų | 157.3 | 82% | 0.824 | 80% | 0.795 | S | S | * | * | | | trans | -66 | 116 | 166.8 | -61.3 | -21.8 | 0 | 0 | 0 | 106.8 | K83 E87 | K83-N85 PolarHBondContact O-N 2.8Å; N85-E87 PolarHBondContact O-N 3.45Å |
| 86 | F | 41.5 | Very low | 43.5 | Very low | 196 Ų | 196 | 158.6 Ų | 158.6 | 86% | 0.86 | 80% | 0.796 | S | S | * | * | | | trans | -87.1 | 104.4 | 173.6 | -151.9 | -93 | 0 | 0 | 0 | 106.4 | T84 | T84-F86 PolarHBondContact O-N 3.14Š|
| 87 | E | 44.6 | Very low | 43.1 | Very low | 181 Ų | 181 | 158.8 Ų | 158.8 | 85% | 0.846 | 80% | 0.798 | S | S | * | * | | | trans | -83.1 | 117.7 | 170.2 | -163.8 | 147.6 | -149.2 | 0 | 0 | 106.8 | N85 E89 | N85-E87 PolarHBondContact O-N 3.45Å; E87-E89 PolarHBondContact O-N 2.84Å |
| 88 | E | 45.6 | Very low | 42.7 | Very low | 169 Ų | 169 | 154.8 Ų | 154.8 | 79% | 0.79 | 80% | 0.795 | S | S | * | * | | | trans | -82.2 | 95.1 | -172.2 | 178.7 | 175.8 | -149.6 | 0 | 0 | 109.1 | | |
| 89 | E | 44.2 | Very low | 42.9 | Very low | 189 Ų | 189 | 151.9 Ų | 151.9 | 88% | 0.883 | 79% | 0.793 | S | S | * | * | | | trans | -111.2 | 96.4 | 160.1 | -67.1 | -150.2 | 159.9 | 0 | 0 | 109.5 | E87 | E87-E89 PolarHBondContact O-N 2.84Š|
| 90 | E | 50 | Low | 42.8 | Very low | 172 Ų | 172 | 151.6 Ų | 151.6 | 80% | 0.804 | 79% | 0.793 | S | S | * | * | | | trans | -74.6 | 124.5 | 163.4 | 179 | 176.7 | -139 | 0 | 0 | 108.7 | | |
| 91 | E | 46.8 | Very low | 43 | Very low | 175 Ų | 175 | 150.9 Ų | 150.9 | 82% | 0.818 | 79% | 0.79 | S | S | * | * | | | | 170.8 | 165.5 | 129.7 | -96.8 | -163.7 | -169 | 0 | 0 | 113.4 | | |
| 92 | V | 38.9 | Very low | 43.4 | Very low | 133 Ų | 133 | 155.4 Ų | 155.4 | 81% | 0.806 | 79% | 0.793 | S | S | * | * | | | trans | 86.8 | 110.8 | 164.3 | -163.6 | 0 | 0 | 0 | 0 | 117.9 | | |
| 93 | D | 44.7 | Very low | 43.8 | Very low | 141 Ų | 141 | 154.1 Ų | 154.1 | 75% | 0.754 | 79% | 0.792 | S | S | * | * | | | trans | -66.4 | 168.5 | 172 | -163.9 | 7.1 | 0 | 0 | 0 | 113.6 | | |
| 94 | E | 49 | Very low | 45.3 | Very low | 154 Ų | 154 | 150 Ų | 150 | 72% | 0.72 | 78% | 0.775 | S | S | * | * | | | trans | 45.1 | 105.1 | 168.2 | -69.3 | -168.3 | 130.8 | 0 | 0 | 118.3 | | |
| 95 | Q | 40 | Very low | 46.8 | Very low | 188 Ų | 188 | 147.6 Ų | 147.6 | 88% | 0.879 | 76% | 0.759 | S | S | * | * | | | | -174.3 | 138.7 | 108.3 | -99.1 | 147.9 | 62.1 | 0 | 0 | 116.2 | | |
| 96 | N | 40.2 | Very low | 48.6 | Very low | 139 Ų | 139 | 144.8 Ų | 144.8 | 74% | 0.743 | 75% | 0.75 | S | S | * | * | | | trans | 74.5 | 60.6 | 142.1 | -153.8 | 4.5 | 0 | 0 | 0 | 119.5 | A98 | N96-A98 PolarHBondContact O-N 3.05Å; N96-A98 WeakPolarHBondContact OD1-CB 3.3Å |
| 97 | D | 34.3 | Very low | 50.5 | Low | 145 Ų | 145 | 141.3 Ų | 141.3 | 78% | 0.775 | 74% | 0.736 | S | S | * | * | | | trans | -77.5 | 67.8 | 163.3 | -166.9 | 6.3 | 0 | 0 | 0 | 112.2 | S99 | D97-S99 PolarHBondContact O-N 2.95Š|
| 98 | A | 38.9 | Very low | 52.2 | Low | 90 Ų | 90 | 136.4 Ų | 136.4 | 74% | 0.744 | 71% | 0.713 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77 | 56.8 | 177.9 | 0 | 0 | 0 | 0 | 0 | 113.2 | N96 | N96-A98 PolarHBondContact O-N 3.05Å; N96-A98 WeakPolarHBondContact OD1-CB 3.3Å |
| 99 | S | 49.8 | Very low | 54.1 | Low | 96 Ų | 96 | 130.8 Ų | 130.8 | 67% | 0.671 | 69% | 0.688 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -143.3 | 2.3 | 172.2 | -156.6 | 0 | 0 | 0 | 0 | 115.7 | D97 L101 | D97-S99 PolarHBondContact O-N 2.95Å; S99-L101 PolarHBondContact O-N 2.75Å |
| 100 | S | 44.3 | Very low | 56.3 | Low | 110 Ų | 110 | 128.5 Ų | 128.5 | 77% | 0.769 | 68% | 0.678 | S | S | * | * | | | trans | -95.5 | 61.9 | 177.9 | -177.3 | 0 | 0 | 0 | 0 | 113.9 | | |
| 101 | L | 46.5 | Very low | 58 | Low | 151 Ų | 151 | 126.2 Ų | 126.2 | 79% | 0.791 | 67% | 0.667 | S | S | * | * | | | trans | -124.6 | 43.3 | 171.3 | -136.1 | 167 | 0 | 0 | 0 | 112.5 | S99 | S99-L101 PolarHBondContact O-N 2.75Š|
| 102 | W | 50.2 | Low | 59.9 | Low | 218 Ų | 218 | 122.4 Ų | 122.4 | 83% | 0.826 | 65% | 0.648 | S | S | * | * | | | trans | -98.8 | 103.6 | 162.9 | -67.2 | 1.6 | 0 | 0 | 0 | 108.7 | K104 | W102-K104 VanDerWaalsContact C-N 3.31Å; W102-K104 PolarHBondContact O-N 3.21Å |
| 103 | T | 48.6 | Very low | 62.3 | Low | 128 Ų | 128 | 124.2 Ų | 124.2 | 79% | 0.785 | 64% | 0.64 | S | S | * | * | | | trans | -69.6 | 85.7 | 178.1 | -43.1 | 0 | 0 | 0 | 0 | 110 | T105 | T103-T105 PolarHBondContact O-N 3.49Š|
| 104 | K | 72.6 | Confident | 64.5 | Low | 101 Ų | 101 | 119.9 Ų | 119.9 | 44% | 0.439 | 62% | 0.623 | S | S | . | * | | | trans | -57.2 | 124.7 | 179.2 | -64.5 | -172.4 | 167 | 169.5 | 0 | 110.1 | W102 E108 I109 | W102-K104 VanDerWaalsContact C-N 3.31Å; W102-K104 PolarHBondContact O-N 3.21Å; K104-E108 WeakPolarHBondContact CA-OE2 3.48Å; K104-E108 WeakPolarHBondContact CB-OE2 3.39Å; K104-E108 VanDerWaalsContact CD-OE1 3.26Å; K104-E108 WeakPolarHBondContact CD-OE1 3.23Å; K104-E108 WeakPolarHBondContact CE-OE1 3.41Å; K104-E108 WeakPolarHBondContact CG-OE1 3.28Å; K104-E108 WeakPolarHBondContact CG-OE2 3.33Å; K104-I109 HydrophobicContact CB-CD1 4.29Å; K104-I109 HydrophobicContact CB-CG1 4.03Å |
| 105 | T | 73.8 | Confident | 66.4 | Low | 69 Ų | 69 | 117.1 Ų | 117.1 | 42% | 0.423 | 61% | 0.612 | S | S | . | * | | | trans | -70.3 | 156.2 | -178.4 | 76.2 | 0 | 0 | 0 | 0 | 110.1 | T103 E107 E108 I109 | T103-T105 PolarHBondContact O-N 3.49Å; T105-E107 WeakPolarHBondContact CB-OE2 3.39Å; T105-E107 PolarHBondContact O-N 3.35Å; T105-E107 PolarHBondContact OG1-OE2 3.45Å; T105-E108 PolarHBondContact O-N 2.95Å; T105-E108 VanDerWaalsContact O-N 3.13Å; T105-E108 PolarHBondContact OG1-N 3.08Å; T105-I109 WeakPolarHBondContact O-CG1 3.09Å; T105-I109 PolarHBondContact O-N 2.82Å |
| 106 | P | 77 | Confident | 68.8 | Low | 95 Ų | 95 | 116 Ų | 116 | 62% | 0.617 | 61% | 0.605 | S | S | * | * | H | α-helix | trans | -56.6 | -32.7 | 177.8 | 21.9 | -33.1 | 0 | 0 | 0 | 112.7 | I109 E110 | P106-I109 PolarHBondContact O-N 3.28Å; P106-E110 PolarHBondContact O-N 3.11Å |
| 107 | E | 80.6 | Confident | 70.9 | Confident | 124 Ų | 124 | 114.4 Ų | 114.4 | 58% | 0.579 | 59% | 0.593 | S | S | * | * | H | α-helix | trans | -65.2 | -45.2 | 175.7 | -53.7 | 80.7 | -173.7 | 0 | 0 | 111.7 | T105 I109 E110 E111 | T105-E107 WeakPolarHBondContact CB-OE2 3.39Å; T105-E107 PolarHBondContact O-N 3.35Å; T105-E107 PolarHBondContact OG1-OE2 3.45Å; E107-I109 PolarHBondContact O-N 3.29Å; E107-E110 PolarHBondContact O-N 3.28Å; E107-E110 VanDerWaalsContact O-N 3.14Å; E107-E111 WeakPolarHBondContact O-CB 3.36Å; E107-E111 PolarHBondContact O-N 2.6Å |
| 108 | E | 79.6 | Confident | 73.2 | Confident | 77 Ų | 77 | 113.7 Ų | 113.7 | 36% | 0.36 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -63.6 | -31.9 | 175.5 | -165.1 | -157.7 | 142.6 | 0 | 0 | 111.5 | K104 T105 K112 | K104-E108 WeakPolarHBondContact CA-OE2 3.48Å; K104-E108 WeakPolarHBondContact CB-OE2 3.39Å; K104-E108 VanDerWaalsContact CD-OE1 3.26Å; K104-E108 WeakPolarHBondContact CD-OE1 3.23Å; K104-E108 WeakPolarHBondContact CE-OE1 3.41Å; K104-E108 WeakPolarHBondContact CG-OE1 3.28Å; K104-E108 WeakPolarHBondContact CG-OE2 3.33Å; T105-E108 PolarHBondContact O-N 2.95Å; T105-E108 VanDerWaalsContact O-N 3.13Å; T105-E108 PolarHBondContact OG1-N 3.08Å; E108-K112 WeakPolarHBondContact O-CB 3.44Å; E108-K112 WeakPolarHBondContact O-CG 3.36Å; E108-K112 PolarHBondContact O-N 3.3Å; E108-K112 VanDerWaalsContact O-N 3.09Å |
| 109 | I | 86.3 | Confident | 75.3 | Confident | 51 Ų | 51 | 112 Ų | 112 | 26% | 0.262 | 57% | 0.568 | S | S | . | * | H | α-helix | trans | -72.4 | -32.4 | 176.1 | -64.2 | 170.4 | 0 | 0 | 0 | 111.9 | K104 T105 P106 E107 K112 R113 | K104-I109 HydrophobicContact CB-CD1 4.29Å; K104-I109 HydrophobicContact CB-CG1 4.03Å; T105-I109 WeakPolarHBondContact O-CG1 3.09Å; T105-I109 PolarHBondContact O-N 2.82Å; P106-I109 PolarHBondContact O-N 3.28Å; E107-I109 PolarHBondContact O-N 3.29Å; I109-K112 WeakPolarHBondContact O-CG 3.33Å; I109-R113 WeakPolarHBondContact O-CD 3.28Å; I109-R113 VanDerWaalsContact O-CG 3.24Å; I109-R113 WeakPolarHBondContact O-CG 3.2Å |
| 110 | E | 89.8 | Confident | 76.8 | Confident | 142 Ų | 142 | 116.8 Ų | 116.8 | 66% | 0.664 | 57% | 0.573 | S | S | * | * | H | α-helix | trans | -77.6 | -44.8 | 173.8 | -172.7 | 167.4 | -166.9 | 0 | 0 | 111.3 | P106 E107 K112 R113 A114 | P106-E110 PolarHBondContact O-N 3.11Å; E107-E110 PolarHBondContact O-N 3.28Å; E107-E110 VanDerWaalsContact O-N 3.14Å; E110-K112 PolarHBondContact O-N 2.83Å; E110-R113 CarbonylContact O-C 3.59Å; E110-R113 WeakPolarHBondContact O-CA 3.27Å; E110-R113 WeakPolarHBondContact O-CB 3.45Å; E110-R113 PolarHBondContact O-N 2.95Å; E110-A114 PolarHBondContact O-N 3.32Å |
| 111 | E | 85.6 | Confident | 78.5 | Confident | 123 Ų | 123 | 118.5 Ų | 118.5 | 58% | 0.575 | 57% | 0.567 | S | S | * | * | H | α-helix | trans | -58.4 | -48.6 | 177.9 | -176.4 | 176 | -170.4 | 0 | 0 | 111.7 | E107 R113 A114 I115 | E107-E111 WeakPolarHBondContact O-CB 3.36Å; E107-E111 PolarHBondContact O-N 2.6Å; E111-R113 PolarHBondContact O-N 3.07Å; E111-A114 PolarHBondContact O-N 2.9Å; E111-A114 VanDerWaalsContact O-N 3.16Å; E111-I115 HydrophobicContact CG-CD1 3.85Å; E111-I115 HydrophobicContact CG-CG1 4.44Å; E111-I115 WeakPolarHBondContact O-CG1 3.42Å; E111-I115 PolarHBondContact O-N 2.74Å |
| 112 | K | 87.7 | Confident | 79.8 | Confident | 96 Ų | 96 | 114.1 Ų | 114.1 | 42% | 0.417 | 55% | 0.549 | S | S | . | . | H | α-helix | trans | -63.3 | -27.6 | 176.7 | 78.4 | -168.5 | -176 | -166.5 | 0 | 113.1 | E108 I109 E110 K116 | E108-K112 WeakPolarHBondContact O-CB 3.44Å; E108-K112 WeakPolarHBondContact O-CG 3.36Å; E108-K112 PolarHBondContact O-N 3.3Å; E108-K112 VanDerWaalsContact O-N 3.09Å; I109-K112 WeakPolarHBondContact O-CG 3.33Å; E110-K112 PolarHBondContact O-N 2.83Å; K112-K116 VanDerWaalsContact O-CB 3.27Å; K112-K116 WeakPolarHBondContact O-CB 3.47Å; K112-K116 PolarHBondContact O-N 2.87Å; K112-K116 VanDerWaalsContact O-N 3.13Å |
| 113 | R | 89.4 | Confident | 80.7 | Confident | 171 Ų | 171 | 106.5 Ų | 106.5 | 65% | 0.645 | 54% | 0.538 | S | S | * | . | H | α-helix | trans | -75 | -44.4 | 174.1 | -74.9 | 172 | -178.2 | 179.1 | 3 | 110.6 | I109 E110 E111 K116 E117 | I109-R113 WeakPolarHBondContact O-CD 3.28Å; I109-R113 VanDerWaalsContact O-CG 3.24Å; I109-R113 WeakPolarHBondContact O-CG 3.2Å; E110-R113 CarbonylContact O-C 3.59Å; E110-R113 WeakPolarHBondContact O-CA 3.27Å; E110-R113 WeakPolarHBondContact O-CB 3.45Å; E110-R113 PolarHBondContact O-N 2.95Å; E111-R113 PolarHBondContact O-N 3.07Å; R113-K116 PolarHBondContact O-N 3.12Å; R113-E117 WeakPolarHBondContact O-CB 3.42Å; R113-E117 PolarHBondContact O-N 3.47Å |
| 114 | A | 90.4 | Very high | 81 | Confident | 49 Ų | 49 | 108.4 Ų | 108.4 | 41% | 0.405 | 54% | 0.538 | S | S | . | . | H | α-helix | trans | -60.4 | -46.4 | 175.8 | 0 | 0 | 0 | 0 | 0 | 111.5 | E110 E111 K116 E117 M118 | E110-A114 PolarHBondContact O-N 3.32Å; E111-A114 PolarHBondContact O-N 2.9Å; E111-A114 VanDerWaalsContact O-N 3.16Å; A114-K116 PolarHBondContact O-N 2.99Å; A114-E117 PolarHBondContact O-N 3.32Å; A114-M118 WeakPolarHBondContact O-CB 3.28Å; A114-M118 VanDerWaalsContact O-CG 3.25Å; A114-M118 WeakPolarHBondContact O-CG 3.29Å; A114-M118 PolarHBondContact O-N 3.3Å |
| 115 | I | 89.2 | Confident | 79.8 | Confident | 96 Ų | 96 | 111.3 Ų | 111.3 | 49% | 0.492 | 55% | 0.547 | S | S | . | . | H | α-helix | trans | -59.4 | -48.5 | 174.4 | -66.4 | 167.4 | 0 | 0 | 0 | 110.4 | E111 E117 M118 C119 | E111-I115 HydrophobicContact CG-CD1 3.85Å; E111-I115 HydrophobicContact CG-CG1 4.44Å; E111-I115 WeakPolarHBondContact O-CG1 3.42Å; E111-I115 PolarHBondContact O-N 2.74Å; I115-E117 VanDerWaalsContact C-N 3.33Å; I115-E117 PolarHBondContact O-N 2.8Å; I115-M118 PolarHBondContact O-N 3.31Å; I115-C119 PolarHBondContact O-N 3.16Å; I115-C119 PolarHBondContact O-SG 3.13Å |
| 116 | K | 89.5 | Confident | 78.4 | Confident | 164 Ų | 164 | 117 Ų | 117 | 71% | 0.713 | 56% | 0.562 | S | S | * | * | H | α-helix | trans | -60.7 | -40.2 | 178.4 | -174.5 | 175.1 | -178.2 | 177 | 0 | 112.6 | K112 R113 A114 Y120 | K112-K116 VanDerWaalsContact O-CB 3.27Å; K112-K116 WeakPolarHBondContact O-CB 3.47Å; K112-K116 PolarHBondContact O-N 2.87Å; K112-K116 VanDerWaalsContact O-N 3.13Å; R113-K116 PolarHBondContact O-N 3.12Å; A114-K116 PolarHBondContact O-N 2.99Å; K116-Y120 WeakPolarHBondContact O-CB 3.44Å; K116-Y120 PolarHBondContact O-N 3.09Å |
| 117 | E | 85.6 | Confident | 76.7 | Confident | 106 Ų | 106 | 122.6 Ų | 122.6 | 50% | 0.495 | 57% | 0.571 | S | S | . | * | H | α-helix | trans | -68.1 | -41.3 | 176.8 | -170.3 | -176.1 | 153.1 | 0 | 0 | 111.7 | R113 A114 I115 Y120 K121 | R113-E117 WeakPolarHBondContact O-CB 3.42Å; R113-E117 PolarHBondContact O-N 3.47Å; A114-E117 PolarHBondContact O-N 3.32Å; I115-E117 VanDerWaalsContact C-N 3.33Å; I115-E117 PolarHBondContact O-N 2.8Å; E117-Y120 PolarHBondContact O-N 3.05Å; E117-K121 HydrophobicContact CG-CD 4.15Å; E117-K121 WeakPolarHBondContact O-CB 3.47Å; E117-K121 WeakPolarHBondContact O-CG 3.41Å; E117-K121 PolarHBondContact O-N 3.28Å; E117-K121 VanDerWaalsContact OE1-CE 3.32Å; E117-K121 WeakPolarHBondContact OE1-CE 3.42Å; E117-K121 IonicContact OE1-NZ 2.6Å; E117-K121 PolarHBondContact OE1-NZ 2.99Å |
| 118 | M | 82.9 | Confident | 74.8 | Confident | 130 Ų | 130 | 123.6 Ų | 123.6 | 64% | 0.64 | 57% | 0.574 | S | S | * | * | H | α-helix | trans | -63 | -44.9 | 175 | -73.2 | -61.6 | -63.1 | 0 | 0 | 111.7 | A114 I115 K121 S122 | A114-M118 WeakPolarHBondContact O-CB 3.28Å; A114-M118 VanDerWaalsContact O-CG 3.25Å; A114-M118 WeakPolarHBondContact O-CG 3.29Å; A114-M118 PolarHBondContact O-N 3.3Å; I115-M118 PolarHBondContact O-N 3.31Å; M118-K121 PolarHBondContact O-N 3.27Å; M118-S122 WeakPolarHBondContact O-CB 3.22Å; M118-S122 PolarHBondContact O-N 3.09Å; M118-S122 PolarHBondContact O-OG 3.4Å |
| 119 | C | 83 | Confident | 72.8 | Confident | 54 Ų | 54 | 127.5 Ų | 127.5 | 37% | 0.365 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -66.2 | -35.4 | 175.7 | -65.6 | 0 | 0 | 0 | 0 | 113 | I115 S122 G123 | I115-C119 PolarHBondContact O-N 3.16Å; I115-C119 PolarHBondContact O-SG 3.13Å; C119-S122 PolarHBondContact O-OG 3.37Å; C119-G123 PolarHBondContact O-N 3.41Å |
| 120 | Y | 81.1 | Confident | 70.5 | Confident | 197 Ų | 197 | 130.7 Ų | 130.7 | 77% | 0.773 | 61% | 0.614 | S | S | * | * | H | α-helix | trans | -67.3 | -39.5 | 173.7 | -176.9 | -101.3 | 0 | 0 | 0 | 111.5 | K116 E117 | K116-Y120 WeakPolarHBondContact O-CB 3.44Å; K116-Y120 PolarHBondContact O-N 3.09Å; E117-Y120 PolarHBondContact O-N 3.05Å |
| 121 | K | 79.1 | Confident | 68.2 | Low | 146 Ų | 146 | 128.6 Ų | 128.6 | 64% | 0.635 | 61% | 0.612 | S | S | * | * | H | α-helix | trans | -76.4 | -29.5 | 177.8 | -75.4 | 176.9 | 172.3 | 174.1 | 0 | 114.1 | E117 M118 G123 | E117-K121 HydrophobicContact CG-CD 4.15Å; E117-K121 WeakPolarHBondContact O-CB 3.47Å; E117-K121 WeakPolarHBondContact O-CG 3.41Å; E117-K121 PolarHBondContact O-N 3.28Å; E117-K121 VanDerWaalsContact OE1-CE 3.32Å; E117-K121 WeakPolarHBondContact OE1-CE 3.42Å; E117-K121 IonicContact OE1-NZ 2.6Å; E117-K121 PolarHBondContact OE1-NZ 2.99Å; M118-K121 PolarHBondContact O-N 3.27Å; K121-G123 VanDerWaalsContact C-N 3.28Å |
| 122 | S | 74.4 | Confident | 66.1 | Low | 59 Ų | 59 | 128.1 Ų | 128.1 | 41% | 0.413 | 62% | 0.62 | S | S | . | * | H | α-helix | trans | -75.9 | -18.1 | 175.6 | 74.2 | 0 | 0 | 0 | 0 | 112.7 | M118 C119 E124 | M118-S122 WeakPolarHBondContact O-CB 3.22Å; M118-S122 PolarHBondContact O-N 3.09Å; M118-S122 PolarHBondContact O-OG 3.4Å; C119-S122 PolarHBondContact O-OG 3.37Å; S122-E124 WeakPolarHBondContact CB-OE2 3.26Å; S122-E124 PolarHBondContact O-N 3.32Å; S122-E124 PolarHBondContact OG-OE2 3.47Å |
| 123 | G | 67.6 | Low | 63.5 | Low | 58 Ų | 58 | 131 Ų | 131 | 60% | 0.598 | 64% | 0.64 | S | S | * | * | | | trans | 71.3 | 5.3 | -179.2 | 0 | 0 | 0 | 0 | 0 | 114 | C119 K121 Y125 | C119-G123 PolarHBondContact O-N 3.41Å; K121-G123 VanDerWaalsContact C-N 3.28Å; G123-Y125 PolarHBondContact O-N 3.45Å |
| 124 | E | 56.1 | Low | 61 | Low | 169 Ų | 169 | 129.7 Ų | 129.7 | 79% | 0.79 | 64% | 0.644 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.1 | -2.7 | -174.1 | -67.4 | 174 | 132.2 | 0 | 0 | 113.5 | S122 | S122-E124 WeakPolarHBondContact CB-OE2 3.26Å; S122-E124 PolarHBondContact O-N 3.32Å; S122-E124 PolarHBondContact OG-OE2 3.47Å |
| 125 | Y | 47.6 | Very low | 58.4 | Low | 162 Ų | 162 | 135.1 Ų | 135.1 | 64% | 0.635 | 67% | 0.666 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -119.7 | 35 | -176.4 | -154.1 | -98 | 0 | 0 | 0 | 115.2 | G123 | G123-Y125 PolarHBondContact O-N 3.45Š|
| 126 | Y | 43.2 | Very low | 55.9 | Low | 188 Ų | 188 | 136.2 Ų | 136.2 | 74% | 0.737 | 68% | 0.682 | S | S | * | * | | | trans | -146.8 | 81.2 | 157.6 | -87 | -76.2 | 0 | 0 | 0 | 112 | F128 | Y126-F128 AromaticContact CD1-CD2 3.76Å; Y126-F128 HydrophobicContact CD1-CD2 3.76Å; Y126-F128 HydrophobicContact CD1-CE2 4.17Å; Y126-F128 AromaticContact CE1-CD2 4Å; Y126-F128 HydrophobicContact CE1-CD2 4Å; Y126-F128 HydrophobicContact CE1-CE2 4.1Å |
| 127 | R | 42.4 | Very low | 53.1 | Low | 213 Ų | 213 | 134.6 Ų | 134.6 | 80% | 0.804 | 69% | 0.691 | S | S | * | * | | | trans | -123.2 | 67.9 | 150.4 | -171.6 | 179.7 | -78.3 | 165.8 | -2.8 | 109.6 | | |
| 128 | F | 39.3 | Very low | 50.7 | Low | 145 Ų | 145 | 139.1 Ų | 139.1 | 64% | 0.636 | 71% | 0.709 | S | S | * | * | | | trans | -78.4 | 121.6 | 153.7 | -68.8 | -87.4 | 0 | 0 | 0 | 106.9 | Y126 T130 | Y126-F128 AromaticContact CD1-CD2 3.76Å; Y126-F128 HydrophobicContact CD1-CD2 3.76Å; Y126-F128 HydrophobicContact CD1-CE2 4.17Å; Y126-F128 AromaticContact CE1-CD2 4Å; Y126-F128 HydrophobicContact CE1-CD2 4Å; Y126-F128 HydrophobicContact CE1-CE2 4.1Å; F128-T130 PolarHBondContact O-N 3.35Å |
| 129 | H | 37.7 | Very low | 48.3 | Very low | 158 Ų | 158 | 137.8 Ų | 137.8 | 73% | 0.731 | 71% | 0.712 | S | S | * | * | | | trans | -77.9 | 100 | 164.3 | -76.3 | -81.5 | 0 | 0 | 0 | 107.3 | P131 | H129-P131 WeakPolarHBondContact O-CD 3.45Š|
| 130 | T | 39.6 | Very low | 45.8 | Very low | 119 Ų | 119 | 143.6 Ų | 143.6 | 73% | 0.73 | 74% | 0.736 | S | S | * | * | P | Polyproline II helix | trans | -59.4 | 126.1 | 159.2 | 5 | 0 | 0 | 0 | 0 | 107.7 | F128 | F128-T130 PolarHBondContact O-N 3.35Š|
| 131 | P | 41.2 | Very low | 43.3 | Very low | 97 Ų | 97 | 138.6 Ų | 138.6 | 63% | 0.63 | 74% | 0.736 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 146.8 | 164.7 | -19.6 | 32.7 | 0 | 0 | 0 | 109.1 | H129 D133 | H129-P131 WeakPolarHBondContact O-CD 3.45Å; P131-D133 PolarHBondContact O-N 3.4Å; P131-D133 VanDerWaalsContact O-N 3.15Å |
| 132 | P | 39.9 | Very low | 41.1 | Very low | 113 Ų | 113 | 137.4 Ų | 137.4 | 73% | 0.734 | 74% | 0.743 | S | S | * | * | P | Polyproline II helix | trans | -64 | 116.4 | 170.9 | -19.6 | 32.4 | 0 | 0 | 0 | 109.7 | I134 | P132-I134 PolarHBondContact O-N 3.09Š|
| 133 | D | 34.2 | Very low | 38.9 | Very low | 156 Ų | 156 | 140.7 Ų | 140.7 | 83% | 0.834 | 76% | 0.761 | S | S | * | * | | | trans | -66.5 | 93.3 | 174.7 | -69.1 | -47.9 | 0 | 0 | 0 | 110.1 | P131 L135 | P131-D133 PolarHBondContact O-N 3.4Å; P131-D133 VanDerWaalsContact O-N 3.15Å; D133-L135 PolarHBondContact O-N 2.95Å |
| 134 | I | 37.6 | Very low | 37.2 | Very low | 145 Ų | 145 | 142.6 Ų | 142.6 | 74% | 0.744 | 77% | 0.771 | S | S | * | * | | | trans | -83.3 | 107.5 | 174.3 | -68.4 | 178.8 | 0 | 0 | 0 | 108.3 | P132 | P132-I134 PolarHBondContact O-N 3.09Š|
| 135 | L | 35.7 | Very low | 36.1 | Very low | 163 Ų | 163 | 142.9 Ų | 142.9 | 85% | 0.853 | 77% | 0.772 | S | S | * | * | S | Bend | trans | 79.7 | 89.1 | 164.5 | -56.3 | 165.6 | 0 | 0 | 0 | 118.3 | D133 | D133-L135 PolarHBondContact O-N 2.95Š|
| 136 | S | 36.3 | Very low | 35.8 | Very low | 119 Ų | 119 | 145 Ų | 145 | 83% | 0.832 | 79% | 0.785 | S | S | * | * | | | | -160.2 | 100.7 | 122.4 | -168.9 | 0 | 0 | 0 | 0 | 112.3 | | |
| 137 | S | 30.3 | Very low | 35.1 | Very low | 129 Ų | 129 | 145.4 Ų | 145.4 | 90% | 0.902 | 79% | 0.794 | S | S | * | * | | | trans | -162.9 | 84.1 | 160.5 | -84.6 | 0 | 0 | 0 | 0 | 109.8 | | |
| 138 | K | 35.7 | Very low | 34.5 | Very low | 202 Ų | 202 | 143 Ų | 143 | 88% | 0.878 | 80% | 0.796 | S | S | * | * | | | trans | -75.4 | 129.5 | 170.5 | 176.8 | 177.4 | 178.9 | 178.2 | 0 | 108.8 | | |
| 139 | S | 31.1 | Very low | 34 | Very low | 101 Ų | 101 | 145.3 Ų | 145.3 | 71% | 0.706 | 81% | 0.808 | S | S | * | * | | | trans | 63.1 | 105.5 | 160 | -177.4 | 0 | 0 | 0 | 0 | 117.5 | | |
| 140 | M | 30.6 | Very low | 33.7 | Very low | 176 Ų | 176 | 147 Ų | 147 | 87% | 0.867 | 81% | 0.814 | S | S | * | * | | | | -174.9 | 121.9 | 98 | -90 | -174 | 80.9 | 0 | 0 | 108.9 | | |
| 141 | A | 29.3 | Very low | 33.9 | Very low | 93 Ų | 93 | 146.6 Ų | 146.6 | 77% | 0.769 | 81% | 0.813 | S | S | * | * | | | trans | -84.1 | 138 | 174.4 | 0 | 0 | 0 | 0 | 0 | 110.2 | | |
| 142 | P | 32.5 | Very low | 33.2 | Very low | 120 Ų | 120 | 149.1 Ų | 149.1 | 78% | 0.779 | 82% | 0.82 | S | S | * | * | | | trans | -72.5 | 133.6 | 168.5 | 30 | -32.1 | 0 | 0 | 0 | 109.9 | A144 | P142-A144 PolarHBondContact O-N 3.37Å; P142-A144 VanDerWaalsContact O-N 3.16Å |
| 143 | T | 29.3 | Very low | 32.6 | Very low | 129 Ų | 129 | 150.7 Ų | 150.7 | 79% | 0.791 | 82% | 0.818 | S | S | * | * | | | trans | -58.1 | 113.8 | 178.1 | -44.9 | 0 | 0 | 0 | 0 | 110.7 | | |
| 144 | A | 32 | Very low | 32.4 | Very low | 98 Ų | 98 | 150.3 Ų | 150.3 | 81% | 0.81 | 82% | 0.816 | S | S | * | * | | | trans | -103.1 | 101.5 | 166 | 0 | 0 | 0 | 0 | 0 | 108.2 | P142 K146 | P142-A144 PolarHBondContact O-N 3.37Å; P142-A144 VanDerWaalsContact O-N 3.16Å; A144-K146 PolarHBondContact O-N 2.95Å |
| 145 | E | 33.3 | Very low | 32 | Very low | 174 Ų | 174 | 146.3 Ų | 146.3 | 81% | 0.813 | 81% | 0.811 | S | S | * | * | | | trans | -60.9 | 117.7 | 176.5 | -59.6 | 156.9 | -144.7 | 0 | 0 | 110.2 | | |
| 146 | K | 39.8 | Very low | 31.8 | Very low | 206 Ų | 206 | 144.1 Ų | 144.1 | 90% | 0.896 | 81% | 0.809 | S | S | * | * | | | trans | -148.9 | 138.6 | 143.6 | -77.9 | -140.5 | 171.7 | -161.1 | 0 | 110.6 | A144 | A144-K146 PolarHBondContact O-N 2.95Š|
| 147 | E | 30.1 | Very low | 31.6 | Very low | 198 Ų | 198 | 146 Ų | 146 | 93% | 0.925 | 81% | 0.805 | S | S | * | * | | | trans | -74.1 | 156.9 | -167.2 | -68.9 | 167.5 | 118.5 | 0 | 0 | 113.7 | | |
| 148 | L | 29.8 | Very low | 32.2 | Very low | 163 Ų | 163 | 146.4 Ų | 146.4 | 85% | 0.853 | 80% | 0.796 | S | S | * | * | | | trans | -64.9 | 134.3 | 167.8 | -169.6 | 92.1 | 0 | 0 | 0 | 110.2 | | |
| 149 | E | 28.8 | Very low | 32.3 | Very low | 192 Ų | 192 | 143.9 Ų | 143.9 | 90% | 0.897 | 79% | 0.787 | S | S | * | * | | | trans | -163.9 | 157.1 | 137.3 | -111.5 | 168.5 | -153.9 | 0 | 0 | 112.8 | | |
| 150 | K | 30 | Very low | 32.6 | Very low | 195 Ų | 195 | 147.1 Ų | 147.1 | 85% | 0.848 | 79% | 0.791 | S | S | * | * | | | trans | -144.5 | 175.6 | -169.2 | -103.3 | -172.1 | -177 | -175.8 | 0 | 106.7 | | |
| 151 | P | 43.6 | Very low | 32.7 | Very low | 110 Ų | 110 | 142.8 Ų | 142.8 | 71% | 0.714 | 79% | 0.791 | S | S | * | * | | | cis | -133.4 | -140.5 | -17.7 | 36 | -13.8 | 0 | 0 | 0 | 110.7 | | |
| 152 | L | 27.4 | Very low | 33.1 | Very low | 149 Ų | 149 | 145.4 Ų | 145.4 | 78% | 0.78 | 79% | 0.793 | S | S | * | * | | | trans | 83.5 | 133 | 159.7 | -140 | 57.8 | 0 | 0 | 0 | 114.7 | | |
| 153 | E | 27.6 | Very low | 33.1 | Very low | 147 Ų | 147 | 144.6 Ų | 144.6 | 69% | 0.687 | 79% | 0.789 | S | S | * | * | | | cis | -167.5 | 179.7 | -10.5 | -158.8 | 175.5 | 175.1 | 0 | 0 | 109.1 | | |
| 154 | N | 29 | Very low | 33.4 | Very low | 147 Ų | 147 | 145.6 Ų | 145.6 | 79% | 0.786 | 79% | 0.789 | S | S | * | * | | | trans | 74.7 | 131.6 | 167.9 | -51.9 | -29.3 | 0 | 0 | 0 | 116.9 | | |
| 155 | G | 29.5 | Very low | 33.7 | Very low | 62 Ų | 62 | 147.5 Ų | 147.5 | 64% | 0.639 | 79% | 0.791 | S | S | * | * | | | cis | 170.9 | 161.2 | -5.7 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 156 | S | 32.8 | Very low | 33.8 | Very low | 116 Ų | 116 | 145.4 Ų | 145.4 | 81% | 0.811 | 79% | 0.79 | S | S | * | * | | | trans | 54.4 | 150.4 | 165.6 | 44.8 | 0 | 0 | 0 | 0 | 118.8 | | |
| 157 | E | 31.7 | Very low | 34.2 | Very low | 159 Ų | 159 | 140.9 Ų | 140.9 | 74% | 0.743 | 78% | 0.782 | S | S | * | * | | | cis | -163.1 | 152 | -6.5 | -116.1 | -179.2 | 115.4 | 0 | 0 | 107.3 | | |
| 158 | L | 41.3 | Very low | 34.3 | Very low | 138 Ų | 138 | 138.3 Ų | 138.3 | 72% | 0.723 | 78% | 0.78 | S | S | * | * | | | trans | 45.2 | 146.4 | 148.6 | -48.3 | 175.6 | 0 | 0 | 0 | 120 | | |
| 159 | Q | 38 | Very low | 34.8 | Very low | 149 Ų | 149 | 139.2 Ų | 139.2 | 70% | 0.696 | 78% | 0.777 | S | S | * | * | | | cis | -156.2 | 152.7 | 18.3 | -160.2 | 168.5 | -16.4 | 0 | 0 | 112.5 | | |
| 160 | E | 38.3 | Very low | 35.1 | Very low | 169 Ų | 169 | 137.6 Ų | 137.6 | 79% | 0.79 | 77% | 0.773 | S | S | * | * | | | trans | -12.6 | 151.7 | 161.7 | -55.9 | 145.9 | 164 | 0 | 0 | 120.8 | | |
| 161 | G | 31.9 | Very low | 35.1 | Very low | 84 Ų | 84 | 132.8 Ų | 132.8 | 87% | 0.866 | 76% | 0.764 | S | S | * | * | | | trans | 167.9 | 39.7 | 164.9 | 0 | 0 | 0 | 0 | 0 | 118.7 | | |
| 162 | D | 37.4 | Very low | 34.5 | Very low | 149 Ų | 149 | 136.6 Ų | 136.6 | 80% | 0.797 | 77% | 0.772 | S | S | * | * | | | trans | -92.8 | 131.5 | 172.8 | -175.6 | 17.1 | 0 | 0 | 0 | 111.5 | | |
| 163 | S | 32.4 | Very low | 34.8 | Very low | 102 Ų | 102 | 139.5 Ų | 139.5 | 71% | 0.713 | 78% | 0.775 | S | S | * | * | | | trans | 179.9 | 106.2 | 146.4 | -84.1 | 0 | 0 | 0 | 0 | 113.9 | | |
| 164 | L | 36.8 | Very low | 35 | Very low | 150 Ų | 150 | 139.9 Ų | 139.9 | 79% | 0.785 | 78% | 0.777 | S | S | * | * | | | | 46.8 | 122.1 | 125.2 | -56 | 169.5 | 0 | 0 | 0 | 120.5 | | |
| 165 | T | 37.8 | Very low | 35.5 | Very low | 139 Ų | 139 | 144.7 Ų | 144.7 | 85% | 0.853 | 78% | 0.783 | S | S | * | * | | | | 172.1 | 150.3 | 108 | -68.2 | 0 | 0 | 0 | 0 | 111.4 | | |
| 166 | V | 35.9 | Very low | 35.7 | Very low | 130 Ų | 130 | 150 Ų | 150 | 79% | 0.788 | 79% | 0.792 | S | S | * | * | | | trans | -102 | -162.6 | -169.4 | -147.2 | 0 | 0 | 0 | 0 | 112 | | |
| 167 | P | 48.4 | Very low | 35.8 | Very low | 111 Ų | 111 | 148.3 Ų | 148.3 | 72% | 0.721 | 79% | 0.793 | S | S | * | * | | | | -109.1 | 175.4 | -124.6 | 42.2 | -26.7 | 0 | 0 | 0 | 115.4 | | |
| 168 | T | 32.1 | Very low | 35.8 | Very low | 144 Ų | 144 | 149 Ų | 149 | 88% | 0.883 | 80% | 0.796 | S | S | * | * | | | trans | -136 | 145.6 | 168.4 | -56.2 | 0 | 0 | 0 | 0 | 112.4 | | |
| 169 | K | 40.7 | Very low | 35.5 | Very low | 181 Ų | 181 | 147.5 Ų | 147.5 | 79% | 0.787 | 79% | 0.787 | S | S | * | * | | | trans | -111.7 | 174.7 | -174.2 | -66.8 | -165 | 176.3 | -171.4 | 0 | 113.3 | | |
| 170 | L | 34.5 | Very low | 35.3 | Very low | 159 Ų | 159 | 148 Ų | 148 | 83% | 0.832 | 79% | 0.788 | S | S | * | * | | | trans | 70.5 | 157.5 | 160.2 | -96.7 | 74.6 | 0 | 0 | 0 | 115.6 | | |
| 171 | S | 29.3 | Very low | 34.8 | Very low | 94 Ų | 94 | 146 Ų | 146 | 66% | 0.657 | 79% | 0.787 | S | S | * | * | | | cis | -157.3 | 175.6 | -7.8 | 50.3 | 0 | 0 | 0 | 0 | 111 | | |
| 172 | Q | 32.5 | Very low | 34.8 | Very low | 189 Ų | 189 | 147.3 Ų | 147.3 | 88% | 0.883 | 78% | 0.783 | S | S | * | * | | | trans | -69.1 | 151.1 | 176.7 | -62.9 | 154.5 | -36.8 | 0 | 0 | 114.3 | | |
| 173 | Y | 34 | Very low | 34.6 | Very low | 210 Ų | 210 | 145.5 Ų | 145.5 | 82% | 0.824 | 78% | 0.782 | S | S | * | * | | | trans | -158.3 | 118.9 | 141.5 | 48.4 | -90.1 | 0 | 0 | 0 | 106.1 | | |
| 174 | E | 30.6 | Very low | 34.4 | Very low | 156 Ų | 156 | 148.9 Ų | 148.9 | 73% | 0.729 | 79% | 0.786 | S | S | * | * | | | | 64.2 | 111.2 | 78.6 | -170.3 | 167.2 | -154.1 | 0 | 0 | 114.3 | | |
| 175 | R | 40.5 | Very low | 34.2 | Very low | 247 Ų | 247 | 145.2 Ų | 145.2 | 93% | 0.932 | 79% | 0.785 | S | S | * | * | | | trans | -151.4 | 113.3 | 151 | -141.2 | -178.9 | -159.2 | -146.8 | 4.2 | 110.7 | | |
| 176 | Q | 33.3 | Very low | 34.5 | Very low | 174 Ų | 174 | 147.1 Ų | 147.1 | 81% | 0.813 | 78% | 0.781 | S | S | * | * | | | trans | -77.9 | 161 | 166.5 | -62.1 | -177.3 | 10.2 | 0 | 0 | 110.7 | | |
| 177 | G | 34.3 | Very low | 34.7 | Very low | 81 Ų | 81 | 146.9 Ų | 146.9 | 84% | 0.835 | 78% | 0.782 | S | S | * | * | | | trans | -172.5 | 69.3 | -175.3 | 0 | 0 | 0 | 0 | 0 | 114.4 | | |
| 178 | E | 32.8 | Very low | 34 | Very low | 173 Ų | 173 | 149.6 Ų | 149.6 | 81% | 0.808 | 78% | 0.783 | S | S | * | * | | | trans | -74.2 | 158.6 | 176.3 | -121.3 | -151.7 | 138.3 | 0 | 0 | 111.7 | | |
| 179 | I | 33.1 | Very low | 34 | Very low | 106 Ų | 106 | 148 Ų | 148 | 54% | 0.544 | 77% | 0.773 | S | S | . | * | | | cis | -159.1 | 174.6 | 9.9 | -14.9 | 158.6 | 0 | 0 | 0 | 112 | | |
| 180 | K | 35.2 | Very low | 33.8 | Very low | 161 Ų | 161 | 146.1 Ų | 146.1 | 70% | 0.7 | 77% | 0.771 | S | S | * | * | | | trans | 88.7 | 99.7 | 137.8 | -83.3 | 160.2 | -165 | 169.9 | 0 | 123.5 | | |
| 181 | T | 28.3 | Very low | 33.8 | Very low | 126 Ų | 126 | 145.8 Ų | 145.8 | 77% | 0.773 | 77% | 0.769 | S | S | * | * | | | | 51.4 | 129.1 | 120.8 | 59.4 | 0 | 0 | 0 | 0 | 123.4 | | |
| 182 | S | 30.4 | Very low | 34.1 | Very low | 111 Ų | 111 | 145.6 Ų | 145.6 | 78% | 0.776 | 77% | 0.773 | S | S | * | * | | | | 175.6 | 163.5 | 107.3 | 54.6 | 0 | 0 | 0 | 0 | 114.4 | | |
| 183 | S | 33 | Very low | 34.1 | Very low | 112 Ų | 112 | 140.8 Ų | 140.8 | 78% | 0.783 | 77% | 0.766 | S | S | * | * | | | trans | 53.2 | 120.4 | 175 | 62 | 0 | 0 | 0 | 0 | 118.4 | | |
| 184 | H | 29.4 | Very low | 34.2 | Very low | 172 Ų | 172 | 140.9 Ų | 140.9 | 80% | 0.796 | 77% | 0.771 | S | S | * | * | | | cis | 70.8 | 95.5 | 44.8 | -166.8 | -76.8 | 0 | 0 | 0 | 115.2 | | |
| 185 | G | 31.3 | Very low | 34.5 | Very low | 74 Ų | 74 | 141.1 Ų | 141.1 | 76% | 0.763 | 77% | 0.772 | S | S | * | * | | | trans | -157.3 | 111.8 | 167.4 | 0 | 0 | 0 | 0 | 0 | 112.1 | | |
| 186 | K | 45.2 | Very low | 34.4 | Very low | 179 Ų | 179 | 136.3 Ų | 136.3 | 78% | 0.778 | 76% | 0.764 | S | S | * | * | | | trans | -95.1 | 147.4 | 169.5 | -60.8 | -176.4 | -179.4 | -176.7 | 0 | 110 | | |
| 187 | P | 39.3 | Very low | 34.4 | Very low | 125 Ų | 125 | 132 Ų | 132 | 81% | 0.812 | 77% | 0.766 | S | S | * | * | | | trans | -105.2 | 93.4 | 143.3 | 31.6 | -20.5 | 0 | 0 | 0 | 107.4 | | |
| 188 | K | 34.2 | Very low | 34.5 | Very low | 167 Ų | 167 | 132.3 Ų | 132.3 | 73% | 0.726 | 77% | 0.77 | S | S | * | * | | | | 54.1 | 102.6 | 86.1 | -162.3 | -179.4 | 178 | -159.4 | 0 | 113 | D190 | K188-D190 IonicContact NZ-OD1 3.91Š|
| 189 | T | 32.6 | Very low | 34.5 | Very low | 112 Ų | 112 | 127 Ų | 127 | 69% | 0.687 | 76% | 0.762 | S | S | * | * | | | trans | -58 | 139.8 | 160.8 | -29.6 | 0 | 0 | 0 | 0 | 110.6 | I191 | T189-I191 HydrophobicContact CG2-CG1 4.23Š|
| 190 | D | 35.3 | Very low | 34.9 | Very low | 140 Ų | 140 | 130.1 Ų | 130.1 | 75% | 0.749 | 78% | 0.78 | S | S | * | * | | | trans | -126.9 | 127.9 | 152.9 | -88.5 | -35.9 | 0 | 0 | 0 | 109.2 | K188 | K188-D190 IonicContact NZ-OD1 3.91Š|
| 191 | I | 35.2 | Very low | 35 | Very low | 153 Ų | 153 | 127.4 Ų | 127.4 | 79% | 0.785 | 78% | 0.78 | S | S | * | * | | | trans | -104.2 | 121.4 | 174.2 | -67 | 164.7 | 0 | 0 | 0 | 105.7 | T189 | T189-I191 HydrophobicContact CG2-CG1 4.23Š|
| 192 | A | 35.4 | Very low | 35.6 | Very low | 90 Ų | 90 | 132.8 Ų | 132.8 | 74% | 0.744 | 79% | 0.788 | S | S | * | * | | | trans | -114.2 | 118.3 | 167.7 | 0 | 0 | 0 | 0 | 0 | 108.5 | | |
| 193 | A | 32.8 | Very low | 36 | Very low | 87 Ų | 87 | 132.8 Ų | 132.8 | 72% | 0.719 | 78% | 0.783 | S | S | * | * | | | trans | -74.3 | 144.7 | 179 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 194 | F | 36 | Very low | 36.2 | Very low | 213 Ų | 213 | 133 Ų | 133 | 93% | 0.934 | 78% | 0.782 | S | S | * | * | | | trans | -122.1 | 126.8 | 150.3 | -84 | -81.9 | 0 | 0 | 0 | 108.3 | | |
| 195 | E | 36.4 | Very low | 36.5 | Very low | 161 Ų | 161 | 133.6 Ų | 133.6 | 75% | 0.752 | 79% | 0.785 | S | S | * | * | | | trans | -98.4 | 149.9 | -171.2 | -148.3 | -171.3 | 117.3 | 0 | 0 | 110.6 | | |
| 196 | N | 39.4 | Very low | 36.6 | Very low | 145 Ų | 145 | 141.1 Ų | 141.1 | 78% | 0.775 | 79% | 0.79 | S | S | * | * | | | trans | 72.2 | 115.9 | 161.9 | -57.2 | -44.8 | 0 | 0 | 0 | 119.8 | | |
| 197 | G | 33.8 | Very low | 36.4 | Very low | 83 Ų | 83 | 138 Ų | 138 | 86% | 0.856 | 79% | 0.786 | S | S | * | * | | | trans | 166.1 | 60.7 | 171.4 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 198 | G | 35.2 | Very low | 36.3 | Very low | 89 Ų | 89 | 139 Ų | 139 | 92% | 0.918 | 78% | 0.783 | S | S | * | * | | | trans | -66 | 147.4 | -171.5 | 0 | 0 | 0 | 0 | 0 | 115 | | |
| 199 | G | 32.9 | Very low | 36.3 | Very low | 62 Ų | 62 | 140 Ų | 140 | 64% | 0.639 | 79% | 0.788 | S | S | * | * | | | trans | -170.2 | 114.7 | 173.1 | 0 | 0 | 0 | 0 | 0 | 110.3 | C201 | G199-C201 PolarHBondContact O-N 3.24Š|
| 200 | D | 41.2 | Very low | 36.5 | Very low | 170 Ų | 170 | 141.7 Ų | 141.7 | 91% | 0.909 | 79% | 0.792 | S | S | * | * | | | trans | -69.9 | 112.2 | -163.9 | -52.8 | -38.4 | 0 | 0 | 0 | 112.7 | | |
| 201 | C | 36.9 | Very low | 36.5 | Very low | 105 Ų | 105 | 139 Ų | 139 | 71% | 0.709 | 80% | 0.796 | S | S | * | * | | | trans | -111.3 | 112.9 | 172.9 | 56.7 | 0 | 0 | 0 | 0 | 111.1 | G199 V203 | G199-C201 PolarHBondContact O-N 3.24Å; C201-V203 PolarHBondContact O-N 3.26Å; C201-V203 VanDerWaalsContact O-N 3.14Å |
| 202 | Y | 42.2 | Very low | 36.3 | Very low | 238 Ų | 238 | 138.2 Ų | 138.2 | 93% | 0.933 | 80% | 0.799 | S | S | * | * | | | trans | -65.6 | 110.8 | 170.7 | -91.7 | -93.7 | 0 | 0 | 0 | 110.1 | | |
| 203 | V | 37.6 | Very low | 36 | Very low | 112 Ų | 112 | 141.2 Ų | 141.2 | 68% | 0.679 | 80% | 0.802 | S | S | * | * | | | trans | -101.4 | 124.6 | 174.2 | 178.9 | 0 | 0 | 0 | 0 | 109.6 | C201 Q205 | C201-V203 PolarHBondContact O-N 3.26Å; C201-V203 VanDerWaalsContact O-N 3.14Å; V203-Q205 PolarHBondContact O-N 3.13Å; V203-Q205 VanDerWaalsContact O-N 3.1Å |
| 204 | P | 38.1 | Very low | 36.2 | Very low | 117 Ų | 117 | 145.6 Ų | 145.6 | 76% | 0.76 | 81% | 0.808 | S | S | * | * | | | trans | -67.3 | 108.3 | 170.1 | -18.6 | 32.2 | 0 | 0 | 0 | 110.1 | R206 | P204-R206 PolarHBondContact O-N 3.49Š|
| 205 | Q | 34.9 | Very low | 36.1 | Very low | 184 Ų | 184 | 140.4 Ų | 140.4 | 86% | 0.86 | 80% | 0.798 | S | S | * | * | | | trans | -73.9 | 118.3 | -175.1 | -152.3 | 163.8 | 20.3 | 0 | 0 | 110.3 | V203 V207 | V203-Q205 PolarHBondContact O-N 3.13Å; V203-Q205 VanDerWaalsContact O-N 3.1Å; Q205-V207 PolarHBondContact O-N 2.9Å |
| 206 | R | 34.9 | Very low | 35.8 | Very low | 232 Ų | 232 | 141.9 Ų | 141.9 | 88% | 0.875 | 81% | 0.805 | S | S | * | * | | | trans | -83 | 112.6 | 176.4 | -53.6 | 177.8 | -158.6 | -105.5 | 0.9 | 107.7 | P204 I208 | P204-R206 PolarHBondContact O-N 3.49Å; R206-I208 PolarHBondContact O-N 2.87Å |
| 207 | V | 40.4 | Very low | 35.4 | Very low | 114 Ų | 114 | 138.7 Ų | 138.7 | 69% | 0.691 | 80% | 0.799 | S | S | * | * | | | trans | -72.9 | 112.7 | 179.5 | -177.2 | 0 | 0 | 0 | 0 | 109.3 | Q205 F209 | Q205-V207 PolarHBondContact O-N 2.9Å; V207-F209 HydrophobicContact CG1-CD2 3.67Å; V207-F209 HydrophobicContact CG1-CE2 3.53Å; V207-F209 HydrophobicContact CG1-CG 4.43Å; V207-F209 HydrophobicContact CG1-CZ 4.17Å |
| 208 | I | 36.8 | Very low | 35.2 | Very low | 144 Ų | 144 | 142.8 Ų | 142.8 | 74% | 0.738 | 80% | 0.8 | S | S | * | * | | | trans | -97.7 | 109.8 | 165.4 | -60.3 | 174.2 | 0 | 0 | 0 | 106.3 | R206 L210 | R206-I208 PolarHBondContact O-N 2.87Å; I208-L210 PolarHBondContact O-N 3.14Å |
| 209 | F | 33.5 | Very low | 34.9 | Very low | 189 Ų | 189 | 144.1 Ų | 144.1 | 83% | 0.829 | 79% | 0.79 | S | S | * | * | | | trans | -77.1 | 103.2 | 167 | -82.8 | -83.2 | 0 | 0 | 0 | 108.8 | V207 | V207-F209 HydrophobicContact CG1-CD2 3.67Å; V207-F209 HydrophobicContact CG1-CE2 3.53Å; V207-F209 HydrophobicContact CG1-CG 4.43Å; V207-F209 HydrophobicContact CG1-CZ 4.17Å |
| 210 | L | 36.9 | Very low | 34.9 | Very low | 148 Ų | 148 | 148.9 Ų | 148.9 | 78% | 0.775 | 80% | 0.796 | S | S | * | * | | | trans | -77.9 | 118.6 | 157.9 | -78.4 | 165.2 | 0 | 0 | 0 | 107.4 | I208 V212 | I208-L210 PolarHBondContact O-N 3.14Å; L210-V212 PolarHBondContact O-N 3.19Å |
| 211 | G | 35.4 | Very low | 34.5 | Very low | 82 Ų | 82 | 148.4 Ų | 148.4 | 85% | 0.845 | 79% | 0.789 | S | S | * | * | | | trans | -65.4 | 127.8 | 169.3 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 212 | V | 31.7 | Very low | 34.6 | Very low | 137 Ų | 137 | 153.5 Ų | 153.5 | 83% | 0.83 | 80% | 0.799 | S | S | * | * | | | trans | -122 | 139.6 | 170.8 | 175.6 | 0 | 0 | 0 | 0 | 107.8 | L210 | L210-V212 PolarHBondContact O-N 3.19Š|
| 213 | D | 28.6 | Very low | 34.1 | Very low | 153 Ų | 153 | 149.9 Ų | 149.9 | 82% | 0.818 | 79% | 0.79 | S | S | * | * | | | trans | -69 | 157.4 | -163.8 | -154.4 | 2.9 | 0 | 0 | 0 | 114.2 | | |
| 214 | E | 37 | Very low | 33.9 | Very low | 179 Ų | 179 | 152.7 Ų | 152.7 | 84% | 0.836 | 80% | 0.8 | S | S | * | * | | | trans | -88.7 | 129.9 | 175.1 | -65.2 | -177.3 | 131.1 | 0 | 0 | 110.9 | | |
| 215 | S | 34.1 | Very low | 33.6 | Very low | 104 Ų | 104 | 152 Ų | 152 | 73% | 0.727 | 79% | 0.793 | S | S | * | * | | | trans | -176 | 132.6 | 143.1 | 21.8 | 0 | 0 | 0 | 0 | 113.5 | | |
| 216 | E | 30.7 | Very low | 33.4 | Very low | 193 Ų | 193 | 151.7 Ų | 151.7 | 90% | 0.902 | 80% | 0.796 | S | S | * | * | | | trans | 57.6 | 154 | 146.9 | -59 | -177.7 | 162.5 | 0 | 0 | 120.8 | | |
| 217 | A | 30.6 | Very low | 33.3 | Very low | 78 Ų | 78 | 145.3 Ų | 145.3 | 65% | 0.645 | 79% | 0.787 | S | S | * | * | | | cis | -173.3 | 136.4 | -33.2 | 0 | 0 | 0 | 0 | 0 | 107.7 | | |
| 218 | L | 29.9 | Very low | 32.9 | Very low | 168 Ų | 168 | 149 Ų | 149 | 88% | 0.88 | 79% | 0.793 | S | S | * | * | | | trans | 63.9 | 156.7 | 167.8 | -52.4 | 176.2 | 0 | 0 | 0 | 114.8 | | |
| 219 | T | 29.8 | Very low | 32.4 | Very low | 117 Ų | 117 | 148.1 Ų | 148.1 | 72% | 0.718 | 80% | 0.799 | S | S | * | * | | | cis | -149.5 | 151.2 | -10 | 22.9 | 0 | 0 | 0 | 0 | 104.6 | | |
| 220 | E | 31.6 | Very low | 32.4 | Very low | 163 Ų | 163 | 144.5 Ų | 144.5 | 76% | 0.762 | 80% | 0.797 | S | S | * | * | | | | 177.5 | 133.7 | 89.7 | -97.5 | -173.7 | 174 | 0 | 0 | 110.5 | | |
| 221 | E | 32.2 | Very low | 32.1 | Very low | 160 Ų | 160 | 145 Ų | 145 | 75% | 0.748 | 80% | 0.8 | S | S | * | * | | | trans | 14.1 | 124 | 144 | 50.6 | -171.4 | 117.4 | 0 | 0 | 122.4 | | |
| 222 | K | 39.8 | Very low | 32 | Very low | 211 Ų | 211 | 148.1 Ų | 148.1 | 92% | 0.917 | 80% | 0.803 | S | S | * | * | | | | -159 | 123.9 | 115.4 | -112.9 | 162.5 | -171 | 165.4 | 0 | 114.2 | | |
| 223 | E | 31.9 | Very low | 32.2 | Very low | 163 Ų | 163 | 150.1 Ų | 150.1 | 76% | 0.762 | 80% | 0.801 | S | S | * | * | | | trans | -98.3 | 136.9 | 179.3 | 178.5 | -175.8 | -160.6 | 0 | 0 | 110.4 | | |
| 224 | I | 33.6 | Very low | 32.3 | Very low | 171 Ų | 171 | 149.3 Ų | 149.3 | 88% | 0.877 | 80% | 0.796 | S | S | * | * | | | trans | -135.9 | 125.7 | 153.7 | -59.6 | -176.3 | 0 | 0 | 0 | 108.8 | | |
| 225 | T | 30.6 | Very low | 32 | Very low | 102 Ų | 102 | 148.6 Ų | 148.6 | 63% | 0.626 | 80% | 0.798 | S | S | * | * | | | trans | -87.2 | 154 | -176.1 | 29.7 | 0 | 0 | 0 | 0 | 113.2 | | |
| 226 | I | 32.5 | Very low | 32.2 | Very low | 178 Ų | 178 | 152.1 Ų | 152.1 | 91% | 0.913 | 80% | 0.801 | S | S | * | * | | | trans | -157.2 | 145.1 | 142.8 | -98.2 | 146.2 | 0 | 0 | 0 | 108.7 | | |
| 227 | S | 31.6 | Very low | 32.3 | Very low | 98 Ų | 98 | 150.5 Ų | 150.5 | 69% | 0.685 | 80% | 0.798 | S | S | * | * | | | trans | -117 | 152.2 | -160.7 | 55.8 | 0 | 0 | 0 | 0 | 114.6 | | |
| 228 | K | 32.2 | Very low | 32.5 | Very low | 191 Ų | 191 | 151.6 Ų | 151.6 | 83% | 0.83 | 80% | 0.801 | S | S | * | * | | | | 173.2 | 126.7 | 119.2 | -95.4 | 166.8 | 179.5 | 175.5 | 0 | 114.2 | | |
| 229 | C | 27.2 | Very low | 32.7 | Very low | 126 Ų | 126 | 149.3 Ų | 149.3 | 85% | 0.851 | 80% | 0.799 | S | S | * | * | | | trans | 25.7 | 150 | 140.3 | -48.7 | 0 | 0 | 0 | 0 | 121.3 | | |
| 230 | S | 33.8 | Very low | 32.9 | Very low | 113 Ų | 113 | 152.7 Ų | 152.7 | 79% | 0.79 | 81% | 0.806 | S | S | * | * | | | cis | -158.3 | 151.5 | 26.5 | 54.4 | 0 | 0 | 0 | 0 | 116 | | |
| 231 | N | 29.1 | Very low | 33.5 | Very low | 157 Ų | 157 | 150.3 Ų | 150.3 | 84% | 0.84 | 81% | 0.805 | S | S | * | * | | | trans | -20.8 | 144 | 165.6 | -70.3 | -45.3 | 0 | 0 | 0 | 121.3 | | |
| 232 | T | 33.1 | Very low | 33.6 | Very low | 148 Ų | 148 | 152.3 Ų | 152.3 | 91% | 0.908 | 81% | 0.811 | S | S | * | * | | | | -135.6 | 152 | 129.8 | -27.1 | 0 | 0 | 0 | 0 | 109.8 | | |
| 233 | K | 36.1 | Very low | 33.1 | Very low | 179 Ų | 179 | 154.3 Ų | 154.3 | 78% | 0.778 | 81% | 0.813 | S | S | * | * | | | trans | -78.6 | 145.5 | -162.1 | -81.3 | -178 | 158.4 | -179.8 | 0 | 117.2 | | |
| 234 | D | 31.9 | Very low | 33.1 | Very low | 136 Ų | 136 | 151.7 Ų | 151.7 | 73% | 0.727 | 81% | 0.813 | S | S | * | * | | | | 30.8 | 120.3 | 127.4 | -38 | -39.9 | 0 | 0 | 0 | 119.7 | | |
| 235 | N | 29.3 | Very low | 33.2 | Very low | 165 Ų | 165 | 151.8 Ų | 151.8 | 88% | 0.882 | 81% | 0.814 | S | S | * | * | | | | -149.8 | 151.1 | 108.7 | -146.7 | -14.1 | 0 | 0 | 0 | 112.4 | | |
| 236 | K | 39.2 | Very low | 33.1 | Very low | 178 Ų | 178 | 153.2 Ų | 153.2 | 77% | 0.774 | 82% | 0.823 | S | S | * | * | | | trans | -79.1 | 147.2 | 174.2 | -73.7 | -179.2 | 171.4 | -177 | 0 | 110.3 | | |
| 237 | D | 32.7 | Very low | 33.3 | Very low | 158 Ų | 158 | 150.8 Ų | 150.8 | 85% | 0.845 | 82% | 0.816 | S | S | * | * | | | | -165.2 | 154.2 | 97.2 | -110.3 | -24.6 | 0 | 0 | 0 | 114.6 | | |
| 238 | S | 35.1 | Very low | 33.4 | Very low | 102 Ų | 102 | 156.9 Ų | 156.9 | 71% | 0.713 | 82% | 0.824 | S | S | * | * | | | trans | -100.2 | 139.8 | -173 | 57.3 | 0 | 0 | 0 | 0 | 112.7 | | |
| 239 | S | 33.1 | Very low | 33.5 | Very low | 119 Ų | 119 | 155.6 Ų | 155.6 | 83% | 0.832 | 83% | 0.826 | S | S | * | * | | | | -178.3 | 122.4 | 130 | 36.3 | 0 | 0 | 0 | 0 | 113.4 | | |
| 240 | H | 34.3 | Very low | 34.1 | Very low | 189 Ų | 189 | 155.2 Ų | 155.2 | 88% | 0.875 | 82% | 0.819 | S | S | * | * | | | trans | -92 | 151 | 152.7 | -77 | -51.2 | 0 | 0 | 0 | 107.5 | | |
| 241 | P | 43.6 | Very low | 34.3 | Very low | 113 Ų | 113 | 155.3 Ų | 155.3 | 73% | 0.734 | 82% | 0.817 | S | S | * | * | | | | -150.9 | 148 | 78.1 | 37.2 | -16.9 | 0 | 0 | 0 | 118.5 | | |
| 242 | K | 34.7 | Very low | 34.7 | Very low | 201 Ų | 201 | 153 Ų | 153 | 87% | 0.874 | 81% | 0.809 | S | S | * | * | | | trans | 44.6 | 115.8 | 136.7 | -58.5 | 176.5 | 180 | 179.6 | 0 | 119.2 | | |
| 243 | R | 30.1 | Very low | 35.1 | Very low | 254 Ų | 254 | 151.9 Ų | 151.9 | 96% | 0.958 | 80% | 0.802 | S | S | * | * | | | trans | -149 | 114.9 | 130.1 | -116.5 | 172.6 | -174.6 | 172.6 | 1.9 | 111.8 | | |
| 244 | S | 31.6 | Very low | 35.2 | Very low | 108 Ų | 108 | 151 Ų | 151 | 76% | 0.755 | 80% | 0.8 | S | S | * | * | | | trans | -86.8 | 132.3 | 171.9 | 47.1 | 0 | 0 | 0 | 0 | 110.2 | | |
| 245 | L | 35.7 | Very low | 35.4 | Very low | 172 Ų | 172 | 150.8 Ų | 150.8 | 90% | 0.901 | 80% | 0.804 | S | S | * | * | | | trans | -132.5 | 116.6 | 161.6 | -78.2 | 178.2 | 0 | 0 | 0 | 110.3 | | |
| 246 | T | 29.4 | Very low | 36 | Very low | 132 Ų | 132 | 150.4 Ų | 150.4 | 81% | 0.81 | 80% | 0.801 | S | S | * | * | | | trans | -74.7 | 125.2 | 172.7 | -59.2 | 0 | 0 | 0 | 0 | 109.9 | | |
| 247 | T | 35.3 | Very low | 36 | Very low | 127 Ų | 127 | 149.7 Ų | 149.7 | 78% | 0.779 | 81% | 0.806 | S | S | * | * | | | trans | -128.8 | 117.7 | 156.7 | -52.5 | 0 | 0 | 0 | 0 | 109.5 | | |
| 248 | R | 33.7 | Very low | 36.4 | Very low | 226 Ų | 226 | 145.9 Ų | 145.9 | 85% | 0.853 | 80% | 0.796 | S | S | * | * | | | trans | -83.2 | 123.8 | -178.8 | -168.8 | -171.2 | -168 | -149.8 | 5.3 | 109 | | |
| 249 | L | 35.5 | Very low | 36.6 | Very low | 164 Ų | 164 | 147.2 Ų | 147.2 | 86% | 0.859 | 80% | 0.8 | S | S | * | * | | | trans | -134.8 | 138.3 | 165.8 | -79.1 | 177.2 | 0 | 0 | 0 | 111.1 | | |
| 250 | V | 38.3 | Very low | 37.1 | Very low | 118 Ų | 118 | 149.3 Ų | 149.3 | 72% | 0.715 | 80% | 0.797 | S | S | * | * | | | trans | -85.6 | 141.4 | -177.2 | 174.4 | 0 | 0 | 0 | 0 | 109.2 | T252 | V250-T252 PolarHBondContact O-N 3.28Š|
| 251 | P | 37.9 | Very low | 37.2 | Very low | 116 Ų | 116 | 147.7 Ų | 147.7 | 75% | 0.753 | 79% | 0.794 | S | S | * | * | | | trans | -79.4 | 106.8 | 177.8 | 30.5 | -32.4 | 0 | 0 | 0 | 111.3 | | |
| 252 | T | 38.6 | Very low | 37 | Very low | 109 Ų | 109 | 149.2 Ų | 149.2 | 67% | 0.669 | 80% | 0.795 | S | S | * | * | | | trans | -88.1 | 108.6 | 167.6 | -56.6 | 0 | 0 | 0 | 0 | 109.6 | V250 H254 | V250-T252 PolarHBondContact O-N 3.28Å; T252-H254 PolarHBondContact O-N 3.15Å |
| 253 | T | 41.8 | Very low | 37.2 | Very low | 124 Ų | 124 | 145 Ų | 145 | 76% | 0.761 | 79% | 0.791 | S | S | * | * | | | trans | -81.1 | 103.3 | 178.2 | 51.4 | 0 | 0 | 0 | 0 | 111.8 | | |
| 254 | H | 38 | Very low | 37.5 | Very low | 159 Ų | 159 | 140 Ų | 140 | 74% | 0.736 | 78% | 0.78 | S | S | * | * | | | trans | -119.6 | 96.8 | 162.1 | -72.6 | -63.1 | 0 | 0 | 0 | 110 | T252 L256 | T252-H254 PolarHBondContact O-N 3.15Å; H254-L256 PolarHBondContact O-N 3.36Å |
| 255 | V | 36.5 | Very low | 37.8 | Very low | 133 Ų | 133 | 144.4 Ų | 144.4 | 81% | 0.806 | 79% | 0.786 | S | S | * | * | | | trans | -83.2 | 99.7 | 170.4 | 179 | 0 | 0 | 0 | 0 | 108.1 | | |
| 256 | L | 41.7 | Very low | 37.6 | Very low | 157 Ų | 157 | 141.2 Ų | 141.2 | 82% | 0.822 | 78% | 0.777 | S | S | * | * | | | trans | -93.2 | 117.6 | 166.2 | -69.3 | 176.8 | 0 | 0 | 0 | 109 | H254 A258 | H254-L256 PolarHBondContact O-N 3.36Å; L256-A258 PolarHBondContact O-N 3.06Å |
| 257 | N | 38.6 | Very low | 38 | Very low | 162 Ų | 162 | 146 Ų | 146 | 87% | 0.866 | 78% | 0.78 | S | S | * | * | | | trans | -71.6 | 110.9 | 168.6 | -92.7 | -24.2 | 0 | 0 | 0 | 109.3 | | |
| 258 | A | 40.5 | Very low | 38.1 | Very low | 78 Ų | 78 | 148 Ų | 148 | 65% | 0.645 | 78% | 0.78 | S | S | * | * | | | trans | -127 | 102.1 | 168.1 | 0 | 0 | 0 | 0 | 0 | 109.5 | L256 E260 | L256-A258 PolarHBondContact O-N 3.06Å; A258-E260 VanDerWaalsContact C-N 3.35Å; A258-E260 HydrophobicContact CB-CG 4.45Å; A258-E260 PolarHBondContact O-N 3.31Å; A258-E260 VanDerWaalsContact O-N 3.17Å |
| 259 | T | 39.8 | Very low | 37.9 | Very low | 131 Ų | 131 | 144.8 Ų | 144.8 | 80% | 0.804 | 78% | 0.78 | S | S | * | * | | | trans | -83.3 | 83.1 | 169.9 | -51.1 | 0 | 0 | 0 | 0 | 108.3 | N261 | T259-N261 PolarHBondContact O-N 3.2Š|
| 260 | E | 42.6 | Very low | 38.4 | Very low | 163 Ų | 163 | 143.1 Ų | 143.1 | 76% | 0.762 | 78% | 0.779 | S | S | * | * | | | trans | -72.5 | 120.4 | 178.3 | -68 | -168.9 | 151.6 | 0 | 0 | 111.4 | A258 I262 | A258-E260 VanDerWaalsContact C-N 3.35Å; A258-E260 HydrophobicContact CB-CG 4.45Å; A258-E260 PolarHBondContact O-N 3.31Å; A258-E260 VanDerWaalsContact O-N 3.17Å; E260-I262 PolarHBondContact O-N 3.35Å; E260-I262 VanDerWaalsContact O-N 3.15Å |
| 261 | N | 38.2 | Very low | 38.3 | Very low | 154 Ų | 154 | 143 Ų | 143 | 82% | 0.824 | 78% | 0.783 | S | S | * | * | | | trans | -75.2 | 99.6 | 173.3 | -74 | -50.2 | 0 | 0 | 0 | 109.9 | T259 S263 | T259-N261 PolarHBondContact O-N 3.2Å; N261-S263 PolarHBondContact O-N 3.42Å |
| 262 | I | 37.7 | Very low | 38.2 | Very low | 145 Ų | 145 | 143.2 Ų | 143.2 | 74% | 0.744 | 79% | 0.788 | S | S | * | * | | | trans | -71.8 | 92.9 | 177.6 | -62.9 | 176 | 0 | 0 | 0 | 110.2 | E260 M264 | E260-I262 PolarHBondContact O-N 3.35Å; E260-I262 VanDerWaalsContact O-N 3.15Å; I262-M264 HydrophobicContact CG2-CG 3.67Å; I262-M264 HydrophobicContact CG2-SD 4.13Å; I262-M264 PolarHBondContact O-N 2.9Å |
| 263 | S | 38.9 | Very low | 37.9 | Very low | 113 Ų | 113 | 145.5 Ų | 145.5 | 79% | 0.79 | 79% | 0.793 | S | S | * | * | | | trans | -90.1 | 87.6 | 167.1 | 178.8 | 0 | 0 | 0 | 0 | 109.7 | N261 K265 | N261-S263 PolarHBondContact O-N 3.42Å; S263-K265 PolarHBondContact O-N 3.31Å |
| 264 | M | 37.4 | Very low | 37.6 | Very low | 149 Ų | 149 | 146.1 Ų | 146.1 | 73% | 0.734 | 79% | 0.791 | S | S | * | * | | | trans | -79.3 | 105 | 173.8 | -76.5 | -179.1 | 70.6 | 0 | 0 | 110.9 | I262 C266 | I262-M264 HydrophobicContact CG2-CG 3.67Å; I262-M264 HydrophobicContact CG2-SD 4.13Å; I262-M264 PolarHBondContact O-N 2.9Å; M264-C266 PolarHBondContact O-N 3.4Å; M264-C266 VanDerWaalsContact O-N 3.11Å |
| 265 | K | 37.3 | Very low | 37.6 | Very low | 201 Ų | 201 | 146 Ų | 146 | 87% | 0.874 | 80% | 0.796 | S | S | * | * | | | trans | -67.7 | 97.6 | 157 | -82.2 | -174.2 | 172.8 | -178.9 | 0 | 108.9 | S263 R267 | S263-K265 PolarHBondContact O-N 3.31Å; K265-R267 PolarHBondContact O-N 3.14Å |
| 266 | C | 32.6 | Very low | 37.7 | Very low | 104 Ų | 104 | 146.3 Ų | 146.3 | 70% | 0.703 | 80% | 0.798 | S | S | * | * | P | Polyproline II helix | trans | -72.4 | 122.9 | 162.8 | -63.8 | 0 | 0 | 0 | 0 | 108.6 | M264 | M264-C266 PolarHBondContact O-N 3.4Å; M264-C266 VanDerWaalsContact O-N 3.11Å |
| 267 | R | 37.1 | Very low | 37.7 | Very low | 234 Ų | 234 | 147 Ų | 147 | 88% | 0.883 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -73.6 | 142.3 | 165.7 | -82.5 | -175 | 167.9 | -88.9 | 3.7 | 109.4 | K265 | K265-R267 PolarHBondContact O-N 3.14Š|
| 268 | E | 36.9 | Very low | 37.9 | Very low | 169 Ų | 169 | 145.2 Ų | 145.2 | 79% | 0.79 | 79% | 0.794 | S | S | * | * | P | Polyproline II helix | trans | -67.5 | 134.9 | 164.5 | -62.1 | 82.2 | 175.8 | 0 | 0 | 111.2 | | |
| 269 | D | 30.5 | Very low | 37.8 | Very low | 157 Ų | 157 | 147.9 Ų | 147.9 | 84% | 0.84 | 80% | 0.802 | S | S | * | * | | | trans | -146.8 | 128.7 | 148.5 | -95.6 | -43 | 0 | 0 | 0 | 108.5 | | |
| 270 | P | 45.9 | Very low | 38.1 | Very low | 129 Ų | 129 | 151.3 Ų | 151.3 | 84% | 0.838 | 81% | 0.806 | S | S | * | * | | | trans | -102.5 | 95.6 | -168.2 | 36.3 | -32.2 | 0 | 0 | 0 | 113.4 | | |
| 271 | S | 35.9 | Very low | 38.3 | Very low | 116 Ų | 116 | 152.9 Ų | 152.9 | 81% | 0.811 | 81% | 0.81 | S | S | * | * | | | trans | -159.7 | 102.8 | 167 | -170.2 | 0 | 0 | 0 | 0 | 115.2 | | |
| 272 | S | 35.3 | Very low | 38.7 | Very low | 120 Ų | 120 | 150.8 Ų | 150.8 | 84% | 0.839 | 81% | 0.805 | S | S | * | * | | | | 163.8 | 129.3 | 125.7 | 52.9 | 0 | 0 | 0 | 0 | 109.5 | | |
| 273 | M | 33.7 | Very low | 39 | Very low | 158 Ų | 158 | 152.7 Ų | 152.7 | 78% | 0.778 | 81% | 0.81 | S | S | * | * | | | trans | -94 | 153.9 | -178.3 | -71.9 | -164.3 | 72.3 | 0 | 0 | 112.4 | | |
| 274 | N | 34.8 | Very low | 39.1 | Very low | 137 Ų | 137 | 156.5 Ų | 156.5 | 73% | 0.733 | 81% | 0.813 | S | S | * | * | | | trans | 68.7 | 127.3 | 163.9 | -43 | -46.6 | 0 | 0 | 0 | 113.5 | | |
| 275 | D | 38.3 | Very low | 39.8 | Very low | 155 Ų | 155 | 158.5 Ų | 158.5 | 83% | 0.829 | 82% | 0.818 | S | S | * | * | | | | -167.5 | 118.9 | 53.1 | -148.1 | -20.7 | 0 | 0 | 0 | 110.2 | | |
| 276 | V | 37.9 | Very low | 40 | Very low | 140 Ų | 140 | 152.7 Ų | 152.7 | 85% | 0.848 | 82% | 0.815 | S | S | * | * | | | trans | -148.6 | 124.9 | 171.8 | -173.2 | 0 | 0 | 0 | 0 | 110.4 | | |
| 277 | Q | 41.3 | Very low | 40.8 | Very low | 171 Ų | 171 | 154.4 Ų | 154.4 | 80% | 0.799 | 82% | 0.822 | S | S | * | * | | | trans | -65 | 142.5 | 175.7 | -69.8 | -168.5 | -7.4 | 0 | 0 | 112.7 | V279 | Q277-V279 PolarHBondContact O-N 3.35Å; Q277-V279 VanDerWaalsContact O-N 3.09Å |
| 278 | P | 42.5 | Very low | 41.5 | Very low | 126 Ų | 126 | 152.7 Ų | 152.7 | 82% | 0.818 | 82% | 0.821 | S | S | * | * | | | trans | -74.7 | 102.4 | 176.8 | 29.8 | -33.8 | 0 | 0 | 0 | 111.8 | K280 | P278-K280 PolarHBondContact O-N 3.27Š|
| 279 | V | 39.7 | Very low | 42.1 | Very low | 133 Ų | 133 | 154 Ų | 154 | 81% | 0.806 | 82% | 0.824 | S | S | * | * | P | Polyproline II helix | trans | -58.8 | 127.2 | 167.5 | 176.2 | 0 | 0 | 0 | 0 | 109.8 | Q277 K281 | Q277-V279 PolarHBondContact O-N 3.35Å; Q277-V279 VanDerWaalsContact O-N 3.09Å; V279-K281 PolarHBondContact O-N 3.22Å |
| 280 | K | 45.5 | Very low | 43 | Very low | 203 Ų | 203 | 157.5 Ų | 157.5 | 88% | 0.883 | 83% | 0.825 | S | S | * | * | P | Polyproline II helix | trans | -59.7 | 116.7 | -178.5 | -73.8 | 175.3 | 176.2 | 172.3 | 0 | 111.4 | P278 | P278-K280 PolarHBondContact O-N 3.27Š|
| 281 | K | 46.8 | Very low | 43.1 | Very low | 196 Ų | 196 | 160.8 Ų | 160.8 | 85% | 0.852 | 83% | 0.827 | S | S | * | * | P | Polyproline II helix | trans | -73 | 139.7 | 170.7 | -66.7 | 179.5 | 179.4 | 177 | 0 | 110.7 | V279 | V279-K281 PolarHBondContact O-N 3.22Š|
| 282 | P | 45.7 | Very low | 43.1 | Very low | 110 Ų | 110 | 167 Ų | 167 | 71% | 0.714 | 83% | 0.832 | S | S | * | * | P | Polyproline II helix | trans | -70.4 | 141.8 | 172.7 | 29.1 | -33.5 | 0 | 0 | 0 | 111.3 | F284 | P282-F284 PolarHBondContact O-N 3.11Å; P282-F284 VanDerWaalsContact O-N 3.11Å |
| 283 | H | 44.1 | Very low | 43.4 | Very low | 185 Ų | 185 | 168.2 Ų | 168.2 | 86% | 0.856 | 83% | 0.828 | S | S | * | * | | | trans | -79.4 | 93.5 | -168.6 | -145.2 | -53.8 | 0 | 0 | 0 | 111.8 | K285 | H283-K285 PolarHBondContact O-N 2.94Š|
| 284 | F | 41.6 | Very low | 43.3 | Very low | 194 Ų | 194 | 170.7 Ų | 170.7 | 85% | 0.851 | 83% | 0.83 | S | S | * | * | | | trans | -67.7 | 115.6 | 171.3 | -102.4 | -92.2 | 0 | 0 | 0 | 110.6 | P282 G286 | P282-F284 PolarHBondContact O-N 3.11Å; P282-F284 VanDerWaalsContact O-N 3.11Å; F284-G286 PolarHBondContact O-N 3.1Å |
| 285 | K | 53.5 | Low | 43.5 | Very low | 190 Ų | 190 | 171.5 Ų | 171.5 | 83% | 0.826 | 83% | 0.834 | S | S | * | * | | | trans | -73.4 | 120.3 | 171.5 | -70.3 | -172.8 | 177.9 | -177.9 | 0 | 109 | H283 V287 | H283-K285 PolarHBondContact O-N 2.94Å; K285-V287 PolarHBondContact O-N 2.98Å |
| 286 | G | 41.3 | Very low | 43.8 | Very low | 79 Ų | 79 | 171.8 Ų | 171.8 | 81% | 0.814 | 83% | 0.831 | S | S | * | * | | | trans | -63.2 | 124.3 | -175.9 | 0 | 0 | 0 | 0 | 0 | 113.1 | F284 K288 | F284-G286 PolarHBondContact O-N 3.1Å; G286-K288 PolarHBondContact O-N 3.34Å |
| 287 | V | 47.7 | Very low | 44 | Very low | 140 Ų | 140 | 170.9 Ų | 170.9 | 85% | 0.848 | 83% | 0.828 | S | S | * | * | | | trans | -73.1 | 114.3 | 171.3 | 178.6 | 0 | 0 | 0 | 0 | 109 | K285 K289 | K285-V287 PolarHBondContact O-N 2.98Å; V287-K289 PolarHBondContact O-N 3.41Å |
| 288 | K | 51.7 | Low | 43.8 | Very low | 199 Ų | 199 | 172.1 Ų | 172.1 | 87% | 0.865 | 83% | 0.83 | S | S | * | * | | | trans | -66.2 | 104.8 | 179.9 | -169.8 | 174.3 | -175.3 | 176.1 | 0 | 110.1 | G286 R290 | G286-K288 PolarHBondContact O-N 3.34Å; K288-R290 PolarHBondContact O-N 3.21Å; K288-R290 VanDerWaalsContact O-N 3.13Å |
| 289 | K | 49.9 | Very low | 43.5 | Very low | 197 Ų | 197 | 173.5 Ų | 173.5 | 86% | 0.857 | 83% | 0.831 | S | S | * | * | | | trans | -57.6 | 115.8 | 173.5 | -71.1 | -172.5 | 176.7 | -177 | 0 | 109.6 | V287 K291 | V287-K289 PolarHBondContact O-N 3.41Å; K289-K291 PolarHBondContact O-N 3.19Å |
| 290 | R | 51 | Low | 43.6 | Very low | 230 Ų | 230 | 177.1 Ų | 177.1 | 87% | 0.868 | 84% | 0.836 | S | S | * | * | P | Polyproline II helix | trans | -71.9 | 123.2 | 165.3 | -96.4 | -179.3 | -82.2 | -175 | -4.1 | 108 | K288 | K288-R290 PolarHBondContact O-N 3.21Å; K288-R290 VanDerWaalsContact O-N 3.13Å |
| 291 | K | 47.9 | Very low | 43.5 | Very low | 198 Ų | 198 | 173.2 Ų | 173.2 | 86% | 0.861 | 83% | 0.832 | S | S | * | * | P | Polyproline II helix | trans | -72.1 | 124.6 | 163.7 | -66.4 | -176.8 | 177.8 | -175.8 | 0 | 107 | K289 | K289-K291 PolarHBondContact O-N 3.19Š|
| 292 | W | 34.3 | Very low | 42.9 | Very low | 246 Ų | 246 | 171.5 Ų | 171.5 | 93% | 0.932 | 83% | 0.832 | S | S | * | * | P | Polyproline II helix | trans | -76.6 | 125.7 | 164.5 | -68.2 | 93.3 | 0 | 0 | 0 | 107.5 | | |
| 293 | I | 42.5 | Very low | 42.5 | Very low | 146 Ų | 146 | 172 Ų | 172 | 75% | 0.749 | 84% | 0.837 | S | S | * | * | P | Polyproline II helix | trans | -96.4 | 131.9 | 166.1 | -60 | 176.2 | 0 | 0 | 0 | 105.6 | | |
| 294 | Y | 30.5 | Very low | 41.9 | Very low | 210 Ų | 210 | 167 Ų | 167 | 82% | 0.824 | 84% | 0.836 | S | S | * | * | | | trans | -84.7 | 113.3 | 177.1 | -160.9 | -89.9 | 0 | 0 | 0 | 107.6 | | |
| 295 | D | 40.8 | Very low | 41.6 | Very low | 153 Ų | 153 | 165.6 Ų | 165.6 | 82% | 0.818 | 83% | 0.834 | S | S | * | * | | | trans | -81.9 | 115.7 | 171.8 | -95.7 | -37.3 | 0 | 0 | 0 | 109.1 | | |
| 296 | E | 42.8 | Very low | 40.7 | Very low | 162 Ų | 162 | 167 Ų | 167 | 76% | 0.757 | 83% | 0.834 | S | S | * | * | | | trans | -69.1 | 139 | 169.3 | -80.3 | -174.3 | 130.6 | 0 | 0 | 111.1 | K298 | E296-K298 PolarHBondContact O-N 3.22Š|
| 297 | P | 43.6 | Very low | 40.5 | Very low | 120 Ų | 120 | 175.3 Ų | 175.3 | 78% | 0.779 | 84% | 0.841 | S | S | * | * | | | trans | -72 | 99.6 | 175.2 | 29.6 | -33.3 | 0 | 0 | 0 | 110.5 | N299 | P297-N299 PolarHBondContact O-N 3.47Š|
| 298 | K | 37.6 | Very low | 39.9 | Very low | 198 Ų | 198 | 173.1 Ų | 173.1 | 86% | 0.861 | 84% | 0.838 | S | S | * | * | P | Polyproline II helix | trans | -67.8 | 123.6 | 173.3 | -83.1 | 179.3 | 175.7 | 171.5 | 0 | 111.5 | E296 | E296-K298 PolarHBondContact O-N 3.22Š|
| 299 | N | 36.1 | Very low | 39.2 | Very low | 154 Ų | 154 | 169.9 Ų | 169.9 | 82% | 0.824 | 83% | 0.834 | S | S | * | * | P | Polyproline II helix | trans | -62.3 | 141.4 | 168.2 | -71 | -72.5 | 0 | 0 | 0 | 111.3 | P297 | P297-N299 PolarHBondContact O-N 3.47Š|
| 300 | F | 40.6 | Very low | 38.5 | Very low | 209 Ų | 209 | 169.3 Ų | 169.3 | 92% | 0.917 | 84% | 0.835 | S | S | * | * | P | Polyproline II helix | trans | -73.1 | 144 | 174.1 | -66.1 | -89 | 0 | 0 | 0 | 111.9 | | |
| 301 | P | 43.6 | Very low | 37.8 | Very low | 122 Ų | 122 | 164.2 Ų | 164.2 | 79% | 0.792 | 83% | 0.829 | S | S | * | * | | | trans | -116.8 | 148.8 | 140.4 | 35.5 | -28.9 | 0 | 0 | 0 | 111.2 | | |
| 302 | D | 33.5 | Very low | 37.4 | Very low | 160 Ų | 160 | 160.8 Ų | 160.8 | 86% | 0.856 | 83% | 0.827 | S | S | * | * | | | trans | -90.4 | 165.4 | -170.1 | -134.5 | -29 | 0 | 0 | 0 | 114 | | |
| 303 | S | 38.5 | Very low | 37.6 | Very low | 119 Ų | 119 | 153.2 Ų | 153.2 | 83% | 0.832 | 81% | 0.812 | S | S | * | * | | | trans | 75.3 | 131.3 | 164.9 | 99.2 | 0 | 0 | 0 | 0 | 120.1 | | |
| 304 | G | 31.5 | Very low | 37.6 | Very low | 80 Ų | 80 | 152.4 Ų | 152.4 | 83% | 0.825 | 82% | 0.816 | S | S | * | * | | | trans | 170.1 | 114.3 | 168.7 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 305 | M | 35.5 | Very low | 38.1 | Very low | 166 Ų | 166 | 151.1 Ų | 151.1 | 82% | 0.818 | 82% | 0.818 | S | S | * | * | | | trans | -81.6 | 143.6 | -167.5 | -80.6 | 168.2 | 50 | 0 | 0 | 116.6 | | |
| 306 | R | 34.3 | Very low | 37.8 | Very low | 219 Ų | 219 | 151 Ų | 151 | 83% | 0.826 | 82% | 0.817 | S | S | * | * | | | trans | 56.3 | 123.1 | 144.1 | -68.5 | -178.2 | 175 | -141.1 | -0.7 | 119.9 | | |
| 307 | R | 36.7 | Very low | 37.6 | Very low | 253 Ų | 253 | 153 Ų | 153 | 96% | 0.955 | 82% | 0.823 | S | S | * | * | | | | -155.9 | 150.9 | 98.8 | -111.1 | -179.2 | -72.5 | -160.4 | 1.8 | 111.6 | | |
| 308 | A | 34.2 | Very low | 37.4 | Very low | 94 Ų | 94 | 154 Ų | 154 | 78% | 0.777 | 82% | 0.819 | S | S | * | * | | | trans | -112.7 | 134.3 | -176.1 | 0 | 0 | 0 | 0 | 0 | 110.9 | | |
| 309 | V | 37.1 | Very low | 37.1 | Very low | 131 Ų | 131 | 148.7 Ų | 148.7 | 79% | 0.794 | 81% | 0.807 | S | S | * | * | | | trans | -144.3 | 109.9 | 157.9 | -178.7 | 0 | 0 | 0 | 0 | 109 | | |
| 310 | Q | 36.2 | Very low | 37 | Very low | 185 Ų | 185 | 151.1 Ų | 151.1 | 86% | 0.864 | 81% | 0.806 | S | S | * | * | | | trans | 47.6 | 126.3 | 147.4 | -55.6 | 179.5 | 14.8 | 0 | 0 | 121.8 | | |
| 311 | T | 35.8 | Very low | 37.1 | Very low | 123 Ų | 123 | 148.7 Ų | 148.7 | 76% | 0.755 | 80% | 0.797 | S | S | * | * | | | trans | -70.3 | 162.8 | 163.6 | -14 | 0 | 0 | 0 | 0 | 111.6 | | |
| 312 | P | 40.4 | Very low | 36.8 | Very low | 126 Ų | 126 | 154.2 Ų | 154.2 | 82% | 0.818 | 80% | 0.802 | S | S | * | * | | | | -132.1 | 156.2 | 87 | 19.1 | 1 | 0 | 0 | 0 | 114.6 | | |
| 313 | S | 38.5 | Very low | 37 | Very low | 88 Ų | 88 | 152.5 Ų | 152.5 | 62% | 0.615 | 79% | 0.793 | S | S | * | * | | | trans | -78.4 | 163.2 | -178.2 | 54.2 | 0 | 0 | 0 | 0 | 113.1 | | |
| 314 | P | 42.4 | Very low | 37 | Very low | 129 Ų | 129 | 153.6 Ų | 153.6 | 84% | 0.838 | 79% | 0.79 | S | S | * | * | | | | -120.8 | 136.8 | 124.5 | 33.6 | -30.2 | 0 | 0 | 0 | 111.5 | | |
| 315 | Q | 39.9 | Very low | 37.9 | Very low | 183 Ų | 183 | 157.7 Ų | 157.7 | 86% | 0.855 | 79% | 0.785 | S | S | * | * | | | trans | -77.5 | 127.8 | 177.6 | -59.9 | 173.9 | -2.7 | 0 | 0 | 110 | | |
| 316 | N | 34.9 | Very low | 38.3 | Very low | 149 Ų | 149 | 155.9 Ų | 155.9 | 80% | 0.797 | 78% | 0.778 | S | S | * | * | | | trans | -143.8 | 90 | 156.4 | -163.6 | -12.3 | 0 | 0 | 0 | 110.2 | | |
| 317 | K | 37.8 | Very low | 38.7 | Very low | 204 Ų | 204 | 156.7 Ų | 156.7 | 89% | 0.887 | 78% | 0.781 | S | S | * | * | | | trans | -100.3 | 99.9 | 170.5 | -72.6 | -176.7 | 178 | -179.8 | 0 | 108.6 | | |
| 318 | M | 40.2 | Very low | 38.7 | Very low | 141 Ų | 141 | 151.8 Ų | 151.8 | 70% | 0.695 | 77% | 0.774 | S | S | * | * | | | trans | -97.6 | 85.5 | 158.9 | 68.6 | 106.6 | 78.4 | 0 | 0 | 109 | Y320 | M318-Y320 HydrophobicContact CB-CE2 4.43Å; M318-Y320 HydrophobicContact CE-CD2 3.95Å; M318-Y320 HydrophobicContact CE-CE2 3.75Å; M318-Y320 PolarHBondContact O-N 3.44Å; M318-Y320 HydrophobicContact SD-CD2 3.87Å; M318-Y320 HydrophobicContact SD-CE2 4.22Å |
| 319 | S | 32.1 | Very low | 39 | Very low | 87 Ų | 87 | 151.3 Ų | 151.3 | 61% | 0.608 | 77% | 0.77 | S | S | * | * | | | trans | -85 | 98.1 | 169.6 | 178.2 | 0 | 0 | 0 | 0 | 108.5 | H321 | S319-H321 PolarHBondContact O-N 3.2Å; S319-H321 PolarHBondContact OG-CD2 3.45Å |
| 320 | Y | 34.2 | Very low | 39.1 | Very low | 206 Ų | 206 | 154.1 Ų | 154.1 | 81% | 0.808 | 78% | 0.775 | S | S | * | * | | | trans | -84.4 | 95.1 | 167.7 | -85.7 | -79.9 | 0 | 0 | 0 | 110 | M318 R322 | M318-Y320 HydrophobicContact CB-CE2 4.43Å; M318-Y320 HydrophobicContact CE-CD2 3.95Å; M318-Y320 HydrophobicContact CE-CE2 3.75Å; M318-Y320 PolarHBondContact O-N 3.44Å; M318-Y320 HydrophobicContact SD-CD2 3.87Å; M318-Y320 HydrophobicContact SD-CE2 4.22Å; Y320-R322 PolarHBondContact O-N 3.27Å |
| 321 | H | 40.9 | Very low | 39.1 | Very low | 157 Ų | 157 | 153.7 Ų | 153.7 | 73% | 0.727 | 78% | 0.778 | S | S | * | * | | | trans | -60.1 | 127.6 | 173.1 | -92.1 | -96.5 | 0 | 0 | 0 | 111.6 | S319 N323 | S319-H321 PolarHBondContact O-N 3.2Å; S319-H321 PolarHBondContact OG-CD2 3.45Å; H321-N323 PolarHBondContact O-N 3.24Å; H321-N323 VanDerWaalsContact O-N 3.16Å |
| 322 | R | 37.3 | Very low | 39.1 | Very low | 238 Ų | 238 | 152.5 Ų | 152.5 | 90% | 0.898 | 78% | 0.781 | S | S | * | * | | | trans | -49.4 | 113.9 | 160.6 | -176.9 | -173.8 | -162.4 | -123.3 | 7.5 | 109.7 | Y320 | Y320-R322 PolarHBondContact O-N 3.27Š|
| 323 | N | 38.8 | Very low | 39 | Very low | 125 Ų | 125 | 151.8 Ų | 151.8 | 67% | 0.668 | 78% | 0.779 | S | S | * | * | | | trans | -125.7 | 93.3 | 174.6 | -130.3 | -26.7 | 0 | 0 | 0 | 110.2 | H321 K325 | H321-N323 PolarHBondContact O-N 3.24Å; H321-N323 VanDerWaalsContact O-N 3.16Å; N323-K325 PolarHBondContact O-N 3.17Å |
| 324 | N | 39.1 | Very low | 38.5 | Very low | 141 Ų | 141 | 157.8 Ų | 157.8 | 75% | 0.754 | 79% | 0.79 | S | S | * | * | | | trans | -71.1 | 114.5 | 168.1 | 174.9 | 13 | 0 | 0 | 0 | 108.3 | | |
| 325 | K | 50.8 | Low | 38.6 | Very low | 167 Ų | 167 | 158.7 Ų | 158.7 | 73% | 0.726 | 79% | 0.786 | S | S | * | * | | | trans | -129.6 | 94.7 | 168.5 | -70.2 | -166 | 176.5 | -172.6 | 0 | 110.4 | N323 R327 | N323-K325 PolarHBondContact O-N 3.17Å; K325-R327 PolarHBondContact O-N 3.35Å |
| 326 | N | 42.5 | Very low | 38.3 | Very low | 127 Ų | 127 | 157.6 Ų | 157.6 | 68% | 0.679 | 78% | 0.78 | S | S | * | * | | | trans | -35 | 125.6 | 148.1 | 166.1 | 2.6 | 0 | 0 | 0 | 109.7 | N328 | N326-N328 PolarHBondContact OD1-N 3.15Š|
| 327 | R | 42.8 | Very low | 38.4 | Very low | 236 Ų | 236 | 155.8 Ų | 155.8 | 89% | 0.891 | 77% | 0.774 | S | S | * | * | | | trans | -137.1 | 64.4 | 175.6 | -162.7 | -178.7 | -174.2 | -176 | 0.8 | 110.6 | K325 A329 | K325-R327 PolarHBondContact O-N 3.35Å; R327-A329 PolarHBondContact O-N 3.38Å |
| 328 | N | 37.8 | Very low | 38.1 | Very low | 151 Ų | 151 | 154 Ų | 154 | 81% | 0.807 | 77% | 0.769 | S | S | * | * | | | trans | -77.5 | 112.1 | 164.1 | -71 | -7.5 | 0 | 0 | 0 | 109.8 | N326 | N326-N328 PolarHBondContact OD1-N 3.15Š|
| 329 | A | 39.9 | Very low | 37.9 | Very low | 83 Ų | 83 | 156.7 Ų | 156.7 | 69% | 0.686 | 77% | 0.772 | S | S | * | * | | | trans | -163 | 97.6 | 158.4 | 0 | 0 | 0 | 0 | 0 | 109 | R327 | R327-A329 PolarHBondContact O-N 3.38Š|
| 330 | E | 38.3 | Very low | 38 | Very low | 190 Ų | 190 | 159.8 Ų | 159.8 | 89% | 0.888 | 78% | 0.781 | S | S | * | * | | | trans | 33.3 | 112.8 | 138.8 | -66.1 | 156.9 | -156.1 | 0 | 0 | 118.6 | | |
| 331 | N | 37.2 | Very low | 38 | Very low | 177 Ų | 177 | 155 Ų | 155 | 95% | 0.947 | 79% | 0.785 | S | S | * | * | | | trans | -143 | 133.9 | 144.8 | -119.3 | -41.7 | 0 | 0 | 0 | 110.2 | | |
| 332 | A | 35.1 | Very low | 37.8 | Very low | 97 Ų | 97 | 153.9 Ų | 153.9 | 80% | 0.802 | 79% | 0.788 | S | S | * | * | P | Polyproline II helix | trans | -83.7 | 144.7 | -161.2 | 0 | 0 | 0 | 0 | 0 | 113.7 | | |
| 333 | S | 37.8 | Very low | 37.8 | Very low | 112 Ų | 112 | 154.2 Ų | 154.2 | 78% | 0.783 | 79% | 0.79 | S | S | * | * | P | Polyproline II helix | trans | -80.3 | 119.7 | 162 | 43 | 0 | 0 | 0 | 0 | 110.3 | I335 | S333-I335 PolarHBondContact O-N 3.09Š|
| 334 | Y | 29.7 | Very low | 37.7 | Very low | 214 Ų | 214 | 154.1 Ų | 154.1 | 84% | 0.839 | 79% | 0.794 | S | S | * | * | P | Polyproline II helix | trans | -73.4 | 118.6 | 177.7 | 177.8 | -96.3 | 0 | 0 | 0 | 110.7 | | |
| 335 | I | 42.8 | Very low | 37.3 | Very low | 147 Ų | 147 | 153.9 Ų | 153.9 | 75% | 0.754 | 80% | 0.797 | S | S | * | * | | | trans | -122.3 | 144.2 | 172.1 | -66.3 | -69 | 0 | 0 | 0 | 109.7 | S333 | S333-I335 PolarHBondContact O-N 3.09Š|
| 336 | H | 35.5 | Very low | 36.8 | Very low | 160 Ų | 160 | 150 Ų | 150 | 74% | 0.741 | 80% | 0.797 | S | S | * | * | | | trans | -69 | 145.2 | -165.9 | -160.3 | -75.8 | 0 | 0 | 0 | 114.4 | | |
| 337 | V | 35.5 | Very low | 36.5 | Very low | 111 Ų | 111 | 151 Ų | 151 | 67% | 0.673 | 80% | 0.801 | S | S | * | * | | | trans | -77.3 | 138.3 | 176.1 | 171.2 | 0 | 0 | 0 | 0 | 111.9 | | |
| 338 | Q | 32.6 | Very low | 36 | Very low | 168 Ų | 168 | 147 Ų | 147 | 79% | 0.785 | 80% | 0.798 | S | S | * | * | | | trans | -154.6 | 92 | 144.4 | -163.4 | 156.8 | -5.6 | 0 | 0 | 114.8 | | |
| 339 | R | 36.3 | Very low | 35.8 | Very low | 196 Ų | 196 | 144.3 Ų | 144.3 | 74% | 0.74 | 80% | 0.796 | S | S | * | * | | | trans | 39.1 | 111.9 | 142.1 | -62 | -175.3 | 178.9 | 94.7 | 2 | 121.8 | | |
| 340 | D | 33.3 | Very low | 36.1 | Very low | 152 Ų | 152 | 146.2 Ų | 146.2 | 81% | 0.813 | 80% | 0.801 | S | S | * | * | | | | 48.2 | 114.7 | 117.5 | -49.3 | -43.1 | 0 | 0 | 0 | 121.8 | | |
| 341 | A | 34.9 | Very low | 37 | Very low | 106 Ų | 106 | 142 Ų | 142 | 88% | 0.876 | 79% | 0.791 | S | S | * | * | | | trans | -147.2 | 120.5 | 142.7 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 342 | V | 36.5 | Very low | 36.8 | Very low | 133 Ų | 133 | 142.4 Ų | 142.4 | 81% | 0.806 | 79% | 0.786 | S | S | * | * | | | trans | -71.7 | 137.9 | -174.5 | 170.2 | 0 | 0 | 0 | 0 | 113.5 | | |
| 343 | R | 36.8 | Very low | 36.7 | Very low | 245 Ų | 245 | 143 Ų | 143 | 93% | 0.925 | 78% | 0.784 | S | S | * | * | | | trans | -166.5 | 150.7 | 130.2 | -109.2 | 170.3 | -163.4 | 172.4 | 6.8 | 114.9 | | |
| 344 | T | 35.7 | Very low | 36.8 | Very low | 123 Ų | 123 | 148.1 Ų | 148.1 | 76% | 0.755 | 79% | 0.787 | S | S | * | * | | | trans | -109.9 | 174.1 | -171.8 | 33.5 | 0 | 0 | 0 | 0 | 113 | | |
| 345 | V | 30.9 | Very low | 37.6 | Very low | 136 Ų | 136 | 144.1 Ų | 144.1 | 82% | 0.824 | 79% | 0.787 | S | S | * | * | | | trans | 116.7 | 121.5 | 153 | -177.6 | 0 | 0 | 0 | 0 | 114.3 | | |
| 346 | A | 41.5 | Very low | 37.3 | Very low | 87 Ų | 87 | 145 Ų | 145 | 72% | 0.719 | 79% | 0.79 | S | S | * | * | | | trans | -92.2 | 175.6 | 174.3 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 347 | L | 36.2 | Very low | 37.2 | Very low | 148 Ų | 148 | 146.6 Ų | 146.6 | 78% | 0.775 | 80% | 0.797 | S | S | * | * | | | trans | 179.4 | 133.9 | 136.4 | -95.8 | 164.8 | 0 | 0 | 0 | 112.8 | | |
| 348 | N | 32.1 | Very low | 37.1 | Very low | 152 Ų | 152 | 144 Ų | 144 | 81% | 0.813 | 79% | 0.793 | S | S | * | * | | | trans | 78.6 | 139.8 | 149.5 | -56.5 | -25.2 | 0 | 0 | 0 | 123.7 | | |
| 349 | A | 33.9 | Very low | 37.1 | Very low | 93 Ų | 93 | 142 Ų | 142 | 77% | 0.769 | 80% | 0.798 | S | S | * | * | | | trans | -147.2 | -174 | 165.5 | 0 | 0 | 0 | 0 | 0 | 106.5 | | |
| 350 | P | 45 | Very low | 36.9 | Very low | 123 Ų | 123 | 142.9 Ų | 142.9 | 80% | 0.799 | 80% | 0.803 | S | S | * | * | | | cis | -130.8 | -127.7 | -1.3 | 35.5 | -8.9 | 0 | 0 | 0 | 113.1 | | |
| 351 | P | 58.1 | Low | 36.9 | Very low | 103 Ų | 103 | 142 Ų | 142 | 67% | 0.669 | 80% | 0.798 | S | S | * | * | | | trans | -122.9 | -153.5 | -134.1 | 39.1 | -15.2 | 0 | 0 | 0 | 115.5 | | |
| 352 | H | 31.8 | Very low | 37.1 | Very low | 184 Ų | 184 | 146.6 Ų | 146.6 | 85% | 0.852 | 80% | 0.798 | S | S | * | * | | | trans | 115.2 | 148.1 | 175.7 | -67 | -66.9 | 0 | 0 | 0 | 113.5 | | |
| 353 | S | 34 | Very low | 37 | Very low | 109 Ų | 109 | 146 Ų | 146 | 76% | 0.762 | 80% | 0.795 | S | S | * | * | | | cis | -165.5 | 170.1 | -6.7 | 43.1 | 0 | 0 | 0 | 0 | 112.1 | | |
| 354 | R | 40.2 | Very low | 36.7 | Very low | 221 Ų | 221 | 142.8 Ų | 142.8 | 83% | 0.834 | 79% | 0.79 | S | S | * | * | | | trans | -66.9 | 173 | 173.1 | -69.8 | -176.9 | 178.5 | 179.9 | -0.2 | 114.3 | | |
| 355 | P | 45.5 | Very low | 36.8 | Very low | 130 Ų | 130 | 141.1 Ų | 141.1 | 84% | 0.844 | 78% | 0.779 | S | S | * | * | | | | -138.6 | 178.3 | 118.7 | 37.4 | -24.4 | 0 | 0 | 0 | 115.8 | | |
| 356 | M | 37.6 | Very low | 36.9 | Very low | 166 Ų | 166 | 141.4 Ų | 141.4 | 82% | 0.818 | 78% | 0.776 | S | S | * | * | | | trans | -152.4 | 120.4 | -172 | 174.4 | -177.5 | 176.5 | 0 | 0 | 112.8 | | |
| 357 | H | 33.5 | Very low | 36.6 | Very low | 192 Ų | 192 | 146.3 Ų | 146.3 | 89% | 0.889 | 78% | 0.781 | S | S | * | * | | | trans | -179.1 | 164.5 | 161 | -125.3 | -97.8 | 0 | 0 | 0 | 110.6 | | |
| 358 | G | 31.9 | Very low | 36.7 | Very low | 57 Ų | 57 | 146.8 Ų | 146.8 | 59% | 0.588 | 78% | 0.779 | S | S | * | * | | | cis | 139.6 | 85.9 | -20.2 | 0 | 0 | 0 | 0 | 0 | 117.1 | | |
| 359 | S | 33.5 | Very low | 37.5 | Very low | 127 Ų | 127 | 145.1 Ų | 145.1 | 89% | 0.888 | 78% | 0.777 | S | S | * | * | | | trans | -169.4 | -173 | 163.8 | 62.1 | 0 | 0 | 0 | 0 | 114 | | |
| 360 | Y | 32.1 | Very low | 38 | Very low | 214 Ų | 214 | 148.9 Ų | 148.9 | 84% | 0.839 | 78% | 0.776 | S | S | * | * | | | trans | -121.3 | 159.4 | -139.8 | -97.4 | -94.5 | 0 | 0 | 0 | 119.3 | | |
| 361 | N | 33.2 | Very low | 37.9 | Very low | 133 Ų | 133 | 148.7 Ų | 148.7 | 71% | 0.711 | 77% | 0.774 | S | S | * | * | | | trans | 69.4 | 117.3 | 143.5 | -76.6 | -24.9 | 0 | 0 | 0 | 124.9 | | |
| 362 | K | 38.8 | Very low | 37.1 | Very low | 203 Ų | 203 | 151 Ų | 151 | 88% | 0.883 | 78% | 0.782 | S | S | * | * | | | | 178.4 | 110.4 | 113.6 | -96.2 | 179.6 | -177.5 | -177.6 | 0 | 109.4 | | |
| 363 | V | 34.1 | Very low | 37.2 | Very low | 121 Ų | 121 | 150.6 Ų | 150.6 | 73% | 0.733 | 79% | 0.785 | S | S | * | * | | | | 55.2 | 99.9 | 89.7 | -175.4 | 0 | 0 | 0 | 0 | 115.4 | | |
| 364 | H | 31.4 | Very low | 37.2 | Very low | 177 Ų | 177 | 150.1 Ų | 150.1 | 82% | 0.819 | 78% | 0.781 | S | S | * | * | | | | -149.7 | 154.9 | 120.9 | -147.2 | -87.7 | 0 | 0 | 0 | 111.5 | | |
| 365 | V | 37.9 | Very low | 37.7 | Very low | 88 Ų | 88 | 144.9 Ų | 144.9 | 53% | 0.533 | 78% | 0.776 | S | S | . | * | | | trans | -111.4 | 150.9 | -168.4 | 176.7 | 0 | 0 | 0 | 0 | 111 | K367 | V365-K367 HydrophobicContact CG1-CG 4.33Š|
| 366 | N | 31.9 | Very low | 36.8 | Very low | 142 Ų | 142 | 144.2 Ų | 144.2 | 76% | 0.759 | 77% | 0.765 | S | S | * | * | | | trans | 160.7 | 90.9 | 139.2 | -78.6 | -24.2 | 0 | 0 | 0 | 109.6 | | |
| 367 | K | 35.1 | Very low | 36.9 | Very low | 189 Ų | 189 | 143.9 Ų | 143.9 | 82% | 0.822 | 76% | 0.759 | S | S | * | * | | | | 68.4 | 98.9 | 88.5 | -74.7 | -166.8 | 175.1 | -175.2 | 0 | 115.4 | V365 | V365-K367 HydrophobicContact CG1-CG 4.33Š|
| 368 | E | 39.4 | Very low | 36.8 | Very low | 158 Ų | 158 | 146 Ų | 146 | 74% | 0.738 | 76% | 0.761 | S | S | * | * | | | trans | -63.5 | 159.3 | 150.5 | -140.1 | -177.4 | 176.9 | 0 | 0 | 109.6 | | |
| 369 | P | 47.9 | Very low | 36.8 | Very low | 117 Ų | 117 | 150.9 Ų | 150.9 | 76% | 0.76 | 77% | 0.77 | S | S | * | * | | | | -152.3 | 159.8 | 89.7 | 38.9 | -20.8 | 0 | 0 | 0 | 117.1 | | |
| 370 | K | 44.1 | Very low | 36.8 | Very low | 172 Ų | 172 | 150.3 Ų | 150.3 | 75% | 0.748 | 77% | 0.766 | S | S | * | * | | | trans | -69.3 | 153.4 | 159.5 | -69 | 166.9 | 178.1 | 162.3 | 0 | 111.9 | | |
| 371 | P | 44.8 | Very low | 36.9 | Very low | 119 Ų | 119 | 146.4 Ų | 146.4 | 77% | 0.773 | 77% | 0.765 | S | S | * | * | | | trans | -125.6 | 134.8 | 143.9 | 34.1 | -23.1 | 0 | 0 | 0 | 112.7 | | |
| 372 | N | 40.3 | Very low | 37 | Very low | 153 Ų | 153 | 145.2 Ų | 145.2 | 82% | 0.818 | 77% | 0.767 | S | S | * | * | | | trans | -84.9 | 145.1 | 157.1 | -59.8 | -67.6 | 0 | 0 | 0 | 108.2 | | |
| 373 | L | 34.4 | Very low | 36.8 | Very low | 175 Ų | 175 | 145.4 Ų | 145.4 | 92% | 0.916 | 76% | 0.763 | S | S | * | * | | | trans | -167 | 130.4 | 154.6 | -103.9 | 160.3 | 0 | 0 | 0 | 110.7 | | |
| 374 | S | 33.5 | Very low | 37.3 | Very low | 99 Ų | 99 | 146.9 Ų | 146.9 | 69% | 0.692 | 77% | 0.767 | S | S | * | * | | | trans | -99.3 | 178.6 | 153.4 | 67.3 | 0 | 0 | 0 | 0 | 107.4 | | |
| 375 | P | 50.2 | Low | 37.4 | Very low | 110 Ų | 110 | 145.7 Ų | 145.7 | 71% | 0.714 | 77% | 0.767 | S | S | * | * | | | cis | -139 | -175 | 14 | 41.1 | -20.4 | 0 | 0 | 0 | 115.6 | | |
| 376 | D | 27.8 | Very low | 37.6 | Very low | 116 Ų | 116 | 147 Ų | 147 | 62% | 0.62 | 78% | 0.78 | S | S | * | * | | | | 145.6 | 131.9 | 118.7 | -140.2 | 35.5 | 0 | 0 | 0 | 116.3 | | |
| 377 | K | 38.4 | Very low | 38 | Very low | 159 Ų | 159 | 144.8 Ų | 144.8 | 69% | 0.691 | 78% | 0.782 | S | S | * | * | | | trans | 4.6 | 134.6 | 161.2 | -57.7 | 169 | -157.7 | 91.1 | 0 | 120.9 | | |
| 378 | Y | 31.5 | Very low | 38.2 | Very low | 238 Ų | 238 | 145.1 Ų | 145.1 | 93% | 0.933 | 78% | 0.778 | S | S | * | * | | | | -149 | 155.4 | 115.6 | -129 | -94.9 | 0 | 0 | 0 | 111.7 | | |
| 379 | M | 32.9 | Very low | 38.3 | Very low | 159 Ų | 159 | 149 Ų | 149 | 78% | 0.783 | 79% | 0.786 | S | S | * | * | | | trans | -98.8 | 150.5 | -167.3 | -61.3 | -104.2 | 78.2 | 0 | 0 | 113.4 | | |
| 380 | S | 33.8 | Very low | 38.1 | Very low | 114 Ų | 114 | 153.7 Ų | 153.7 | 80% | 0.797 | 79% | 0.794 | S | S | * | * | | | | -173.7 | 108.1 | 127.2 | -82 | 0 | 0 | 0 | 0 | 114.2 | | |
| 381 | T | 32.9 | Very low | 37.8 | Very low | 133 Ų | 133 | 154.1 Ų | 154.1 | 82% | 0.816 | 79% | 0.791 | S | S | * | * | | | trans | 12.2 | 125.6 | 139.3 | -11.9 | 0 | 0 | 0 | 0 | 120.7 | | |
| 382 | S | 34.9 | Very low | 38.1 | Very low | 107 Ų | 107 | 156 Ų | 156 | 75% | 0.748 | 79% | 0.793 | S | S | * | * | | | | 176.4 | 133.4 | 109.8 | 43.5 | 0 | 0 | 0 | 0 | 115.3 | | |
| 383 | Y | 36.3 | Very low | 38.7 | Very low | 207 Ų | 207 | 153.8 Ų | 153.8 | 81% | 0.812 | 79% | 0.787 | S | S | * | * | | | trans | 37.2 | 102.5 | 151.9 | -75 | -91.8 | 0 | 0 | 0 | 121.6 | | |
| 384 | N | 43.2 | Very low | 39 | Very low | 152 Ų | 152 | 154 Ų | 154 | 81% | 0.813 | 78% | 0.781 | S | S | * | * | | | | 179.6 | 126.3 | 89.6 | -95.9 | -62.5 | 0 | 0 | 0 | 112.5 | | |
| 385 | D | 33.7 | Very low | 39.1 | Very low | 152 Ų | 152 | 154 Ų | 154 | 81% | 0.813 | 78% | 0.781 | S | S | * | * | | | trans | -78.5 | 144.2 | 169.7 | -81.3 | -59 | 0 | 0 | 0 | 112.1 | | |
| 386 | S | 41.7 | Very low | 38.7 | Very low | 116 Ų | 116 | 158.1 Ų | 158.1 | 81% | 0.811 | 79% | 0.788 | S | S | * | * | | | trans | -168.5 | 57.8 | 149.9 | -87.4 | 0 | 0 | 0 | 0 | 113.5 | W388 | S386-W388 PolarHBondContact O-N 2.94Å; S386-W388 VanDerWaalsContact O-N 3.12Å |
| 387 | A | 40.9 | Very low | 39.2 | Very low | 96 Ų | 96 | 158.7 Ų | 158.7 | 79% | 0.793 | 80% | 0.795 | S | S | * | * | | | trans | -82.5 | 74.6 | 171.5 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 388 | W | 39.3 | Very low | 39.3 | Very low | 195 Ų | 195 | 161.5 Ų | 161.5 | 74% | 0.739 | 80% | 0.803 | S | S | * | * | | | trans | -121.3 | 99.8 | 178.8 | -75.8 | 80.3 | 0 | 0 | 0 | 114.1 | S386 K390 | S386-W388 PolarHBondContact O-N 2.94Å; S386-W388 VanDerWaalsContact O-N 3.12Å; W388-K390 PolarHBondContact O-N 3.49Å |
| 389 | R | 41.3 | Very low | 39.9 | Very low | 240 Ų | 240 | 155.5 Ų | 155.5 | 91% | 0.906 | 80% | 0.796 | S | S | * | * | | | trans | -51.8 | 131.5 | 161.2 | -66.2 | 174.2 | 175.3 | -119.1 | 0.5 | 109.2 | R391 | R389-R391 PolarHBondContact O-N 3.43Š|
| 390 | K | 44.6 | Very low | 40.3 | Very low | 215 Ų | 215 | 157.9 Ų | 157.9 | 94% | 0.935 | 80% | 0.802 | S | S | * | * | | | trans | -59.8 | 110.1 | 177.5 | -73.7 | -175.3 | 176.6 | 179.8 | 0 | 110.6 | W388 | W388-K390 PolarHBondContact O-N 3.49Š|
| 391 | R | 37.9 | Very low | 41 | Very low | 182 Ų | 182 | 157.6 Ų | 157.6 | 69% | 0.687 | 80% | 0.8 | S | S | * | * | | | trans | -84.2 | 126.3 | 172.2 | -168.6 | -176.5 | -63.2 | -161.8 | -0.6 | 108.3 | R389 | R389-R391 PolarHBondContact O-N 3.43Š|
| 392 | I | 50.8 | Low | 41.3 | Very low | 157 Ų | 157 | 154.8 Ų | 154.8 | 81% | 0.805 | 80% | 0.797 | S | S | * | * | | | trans | -70.9 | 128 | 173.6 | -60 | 168 | 0 | 0 | 0 | 108.4 | F394 | I392-F394 PolarHBondContact O-N 3.29Š|
| 393 | P | 51.8 | Low | 41.8 | Very low | 108 Ų | 108 | 158.7 Ų | 158.7 | 70% | 0.701 | 80% | 0.801 | S | S | * | * | | | trans | -87.2 | 105.4 | 178.2 | 31.4 | -30.2 | 0 | 0 | 0 | 112.7 | | |
| 394 | F | 40.8 | Very low | 42.1 | Very low | 179 Ų | 179 | 156.4 Ų | 156.4 | 79% | 0.785 | 80% | 0.801 | S | S | * | * | | | trans | 59.4 | 125.3 | 141.9 | -60.6 | -74.6 | 0 | 0 | 0 | 123 | I392 | I392-F394 PolarHBondContact O-N 3.29Š|
| 395 | S | 36.7 | Very low | 41.9 | Very low | 100 Ų | 100 | 159.3 Ų | 159.3 | 70% | 0.699 | 80% | 0.802 | S | S | * | * | | | trans | -51.3 | 142.3 | 159.8 | 50.4 | 0 | 0 | 0 | 0 | 115.4 | | |
| 396 | K | 41.7 | Very low | 42.7 | Very low | 196 Ų | 196 | 157 Ų | 157 | 85% | 0.852 | 80% | 0.795 | S | S | * | * | | | trans | -102.6 | 112.2 | 147.3 | -81 | -176.9 | 176.2 | 177.1 | 0 | 109.6 | | |
| 397 | T | 38.8 | Very low | 42.8 | Very low | 128 Ų | 128 | 159.7 Ų | 159.7 | 79% | 0.785 | 80% | 0.795 | S | S | * | * | | | trans | -68.9 | 126.6 | 162.3 | 43.9 | 0 | 0 | 0 | 0 | 109.5 | | |
| 398 | Y | 40.5 | Very low | 43.3 | Very low | 218 Ų | 218 | 161 Ų | 161 | 86% | 0.855 | 80% | 0.796 | S | S | * | * | | | trans | -121.9 | 127.8 | 159.3 | -109 | -88.5 | 0 | 0 | 0 | 110 | | |
| 399 | S | 43.1 | Very low | 43.6 | Very low | 111 Ų | 111 | 162.5 Ų | 162.5 | 78% | 0.776 | 80% | 0.801 | S | S | * | * | | | trans | -70.9 | 128.6 | -167.3 | -53.2 | 0 | 0 | 0 | 0 | 112 | S401 | S399-S401 PolarHBondContact O-N 3.33Š|
| 400 | K | 41.4 | Very low | 43.8 | Very low | 209 Ų | 209 | 162.4 Ų | 162.4 | 91% | 0.909 | 80% | 0.801 | S | S | * | * | | | trans | -71.2 | 94.5 | 173 | -170.9 | 176.6 | -174.8 | 177.9 | 0 | 109.4 | G402 | K400-G402 PolarHBondContact O-N 3.11Å; K400-G402 VanDerWaalsContact O-N 3.07Å |
| 401 | S | 48.1 | Very low | 43.7 | Very low | 109 Ų | 109 | 160.2 Ų | 160.2 | 76% | 0.762 | 80% | 0.799 | S | S | * | * | | | trans | -70.1 | 101.7 | 173.8 | 46.1 | 0 | 0 | 0 | 0 | 110.1 | S399 K403 | S399-S401 PolarHBondContact O-N 3.33Å; S401-K403 PolarHBondContact O-N 3.48Å; S401-K403 VanDerWaalsContact O-N 3.16Å |
| 402 | G | 39.1 | Very low | 43.6 | Very low | 73 Ų | 73 | 155 Ų | 155 | 75% | 0.753 | 80% | 0.802 | S | S | * | * | | | trans | -66.7 | 111.1 | 172.7 | 0 | 0 | 0 | 0 | 0 | 110.5 | K400 | K400-G402 PolarHBondContact O-N 3.11Å; K400-G402 VanDerWaalsContact O-N 3.07Å |
| 403 | K | 46.8 | Very low | 43.1 | Very low | 189 Ų | 189 | 153 Ų | 153 | 82% | 0.822 | 80% | 0.803 | S | S | * | * | | | trans | -101.5 | 102 | 157.9 | -72.9 | -162.6 | 176.8 | -174.9 | 0 | 108.7 | S401 Y405 | S401-K403 PolarHBondContact O-N 3.48Å; S401-K403 VanDerWaalsContact O-N 3.16Å; K403-Y405 PolarHBondContact O-N 3.27Å |
| 404 | I | 42.2 | Very low | 42.4 | Very low | 160 Ų | 160 | 161.1 Ų | 161.1 | 82% | 0.821 | 83% | 0.827 | S | S | * | * | | | trans | -60.5 | 125.9 | 162.9 | -62.6 | 161.7 | 0 | 0 | 0 | 106.9 | | |
| 405 | Y | 39.3 | Very low | 42.5 | Very low | 212 Ų | 212 | 160.3 Ų | 160.3 | 83% | 0.831 | 83% | 0.829 | S | S | * | * | | | trans | -128.9 | 135.3 | 157.4 | -110.4 | -92.9 | 0 | 0 | 0 | 107.9 | K403 | K403-Y405 PolarHBondContact O-N 3.27Š|
| 406 | P | 50.2 | Low | 42.8 | Very low | 104 Ų | 104 | 163.4 Ų | 163.4 | 68% | 0.675 | 84% | 0.836 | S | S | * | * | | | trans | -80.2 | 148.7 | -164.6 | 29.6 | -33.5 | 0 | 0 | 0 | 113.4 | P408 | P406-P408 WeakPolarHBondContact O-CD 3.4Š|
| 407 | E | 43.5 | Very low | 42.9 | Very low | 172 Ų | 172 | 161.6 Ų | 161.6 | 80% | 0.804 | 84% | 0.835 | S | S | * | * | | | trans | -50 | 120.5 | 170.1 | -178 | 177.9 | -139.1 | 0 | 0 | 112.9 | R409 | E407-R409 PolarHBondContact O-N 3.32Å; E407-R409 VanDerWaalsContact O-N 3.16Å |
| 408 | P | 51.1 | Low | 43.1 | Very low | 125 Ų | 125 | 163.6 Ų | 163.6 | 81% | 0.812 | 84% | 0.838 | S | S | * | * | | | trans | -72 | 106.9 | 168.3 | -16.4 | 31.6 | 0 | 0 | 0 | 109.7 | P406 | P406-P408 WeakPolarHBondContact O-CD 3.4Š|
| 409 | R | 45.1 | Very low | 43.3 | Very low | 226 Ų | 226 | 160.2 Ų | 160.2 | 85% | 0.853 | 84% | 0.837 | S | S | * | * | | | trans | -52.6 | 138.1 | 176.8 | -76.5 | 178.2 | 162.5 | 165.9 | -5.8 | 111.9 | E407 N411 | E407-R409 PolarHBondContact O-N 3.32Å; E407-R409 VanDerWaalsContact O-N 3.16Å; R409-N411 PolarHBondContact O-N 3.28Å |
| 410 | R | 47 | Very low | 43.3 | Very low | 237 Ų | 237 | 163.5 Ų | 163.5 | 89% | 0.894 | 84% | 0.841 | S | S | * | * | | | trans | -59.8 | 133.3 | 156.6 | -77.2 | -178.2 | 171.2 | 179.8 | -2 | 109.6 | | |
| 411 | N | 41 | Very low | 43.4 | Very low | 169 Ų | 169 | 160.2 Ų | 160.2 | 90% | 0.904 | 84% | 0.836 | S | S | * | * | | | trans | 155.7 | 127.1 | 159 | -80.2 | -16.4 | 0 | 0 | 0 | 105.4 | R409 | R409-N411 PolarHBondContact O-N 3.28Š|
| 412 | G | 35.8 | Very low | 43.1 | Very low | 72 Ų | 72 | 164.2 Ų | 164.2 | 74% | 0.742 | 84% | 0.841 | S | S | * | * | | | cis | 166.3 | 153.5 | -4 | 0 | 0 | 0 | 0 | 0 | 108.3 | | |
| 413 | S | 41.3 | Very low | 43.4 | Very low | 117 Ų | 117 | 171.8 Ų | 171.8 | 82% | 0.818 | 85% | 0.849 | S | S | * | * | | | trans | 40.4 | 102.8 | 161.8 | -167.9 | 0 | 0 | 0 | 0 | 119.6 | | |
| 414 | K | 37.7 | Very low | 43.1 | Very low | 278 Ų | 278 | 170.2 Ų | 170.2 | 100% | 1.209 | 85% | 0.851 | S | S | * | * | | | | -167.4 | 0 | 109.3 | -103.9 | 173 | -178.2 | 179.4 | 0 | 111.5 | | |