| 1 | M | 47.5 | Very low | 50.2 | Low | 245 Ų | 245 | 166.7 Ų | 166.7 | 100% | 1.207 | 82% | 0.818 | S | S | * | * | | | | 0 | 126.6 | 0 | -174.9 | 171.5 | -80.6 | 0 | 0 | 106.2 | | |
| 2 | E | 44.8 | Very low | 50.5 | Low | 166 Ų | 166 | 159 Ų | 159 | 78% | 0.776 | 79% | 0.79 | S | S | * | * | | | trans | -128.2 | 110.4 | -156.3 | -175.9 | 177 | 174.6 | 0 | 0 | 109.7 | | |
| 3 | E | 52.8 | Low | 51.1 | Low | 158 Ų | 158 | 160.5 Ų | 160.5 | 74% | 0.738 | 79% | 0.794 | S | S | * | * | | | trans | -94.5 | 108 | -177.4 | -73.9 | -149.9 | 138.4 | 0 | 0 | 112.3 | K5 | E3-K5 PolarHBondContact O-N 3.36Å; E3-K5 IonicContact OE2-NZ 3.77Å |
| 4 | M | 49.6 | Very low | 51.4 | Low | 163 Ų | 163 | 155.2 Ų | 155.2 | 80% | 0.803 | 78% | 0.78 | S | S | * | * | | | trans | -76.6 | 78.7 | 177.4 | -58.9 | 171.3 | -175.9 | 0 | 0 | 111.2 | K6 | M4-K6 PolarHBondContact O-N 3.49Å; M4-K6 VanDerWaalsContact O-N 3.12Å |
| 5 | K | 56.8 | Low | 51.8 | Low | 179 Ų | 179 | 149 Ų | 149 | 78% | 0.778 | 76% | 0.757 | S | S | * | * | | | trans | -70.2 | 108.3 | 178 | -81.9 | -177.8 | 177.2 | 171.5 | 0 | 111.5 | E3 | E3-K5 PolarHBondContact O-N 3.36Å; E3-K5 IonicContact OE2-NZ 3.77Å |
| 6 | K | 59.5 | Low | 52.8 | Low | 196 Ų | 196 | 150.3 Ų | 150.3 | 85% | 0.852 | 76% | 0.759 | S | S | * | * | | | trans | -63.2 | 147.2 | -170.8 | -68.9 | 175.6 | 179.5 | 173.2 | 0 | 113.7 | M4 G8 | M4-K6 PolarHBondContact O-N 3.49Å; M4-K6 VanDerWaalsContact O-N 3.12Å; K6-G8 VanDerWaalsContact C-N 3.28Å; K6-G8 PolarHBondContact O-N 3.22Å |
| 7 | N | 46.5 | Very low | 54.7 | Low | 168 Ų | 168 | 150.8 Ų | 150.8 | 90% | 0.898 | 76% | 0.755 | S | S | * | * | | | trans | -63.3 | 69.3 | -177.1 | -45.9 | 31 | 0 | 0 | 0 | 113.2 | | |
| 8 | G | 41.5 | Very low | 56.4 | Low | 54 Ų | 54 | 145.2 Ų | 145.2 | 56% | 0.557 | 73% | 0.731 | S | S | * | * | | | trans | -69.5 | 135.2 | 163.1 | 0 | 0 | 0 | 0 | 0 | 110.3 | K6 W10 | K6-G8 VanDerWaalsContact C-N 3.28Å; K6-G8 PolarHBondContact O-N 3.22Å; G8-W10 PolarHBondContact O-N 3.01Å; G8-W10 VanDerWaalsContact O-N 3.11Å |
| 9 | V | 54.2 | Low | 58.2 | Low | 137 Ų | 137 | 141.9 Ų | 141.9 | 83% | 0.83 | 72% | 0.719 | S | S | * | * | | | trans | -67.7 | 109.9 | 170.5 | 175.6 | 0 | 0 | 0 | 0 | 107.9 | I11 | V9-I11 HydrophobicContact CG1-CG1 4.47Å; V9-I11 PolarHBondContact O-N 3.4Å |
| 10 | W | 44.3 | Very low | 59.8 | Low | 244 Ų | 244 | 139.9 Ų | 139.9 | 92% | 0.924 | 71% | 0.705 | S | S | * | * | | | trans | -67.6 | 94.8 | 170.6 | -84.7 | 57.9 | 0 | 0 | 0 | 109.2 | G8 P12 | G8-W10 PolarHBondContact O-N 3.01Å; G8-W10 VanDerWaalsContact O-N 3.11Å; W10-P12 WeakPolarHBondContact O-CD 3.25Å |
| 11 | I | 55 | Low | 61.3 | Low | 124 Ų | 124 | 137 Ų | 137 | 64% | 0.636 | 69% | 0.694 | S | S | * | * | | | trans | -74.8 | 118 | 155.9 | -57.3 | 178.3 | 0 | 0 | 0 | 105.4 | V9 E13 | V9-I11 HydrophobicContact CG1-CG1 4.47Å; V9-I11 PolarHBondContact O-N 3.4Å; I11-E13 PolarHBondContact O-N 3.08Å |
| 12 | P | 54 | Low | 63.4 | Low | 74 Ų | 74 | 129.4 Ų | 129.4 | 48% | 0.481 | 66% | 0.656 | S | S | . | * | | | trans | -68.3 | 130.9 | -179.5 | 28.6 | -34.2 | 0 | 0 | 0 | 109.9 | W10 S14 S15 | W10-P12 WeakPolarHBondContact O-CD 3.25Å; P12-S14 PolarHBondContact O-N 3.05Å; P12-S15 WeakPolarHBondContact O-CB 3.26Å; P12-S15 PolarHBondContact O-N 3.09Å; P12-S15 PolarHBondContact O-OG 3.06Å |
| 13 | E | 57.7 | Low | 65.8 | Low | 179 Ų | 179 | 130.1 Ų | 130.1 | 84% | 0.836 | 65% | 0.652 | S | S | * | * | G | 310 helix | trans | -60.6 | -15.8 | -175.5 | -62 | -174 | 134.5 | 0 | 0 | 113.9 | I11 S15 Q16 | I11-E13 PolarHBondContact O-N 3.08Å; E13-S15 PolarHBondContact O-N 3.07Å; E13-Q16 PolarHBondContact O-N 3.42Å |
| 14 | S | 55.8 | Low | 67.5 | Low | 86 Ų | 86 | 126.9 Ų | 126.9 | 60% | 0.601 | 64% | 0.64 | S | S | * | * | G | 310 helix | trans | -56.1 | -27.1 | 169.6 | 53.2 | 0 | 0 | 0 | 0 | 113.2 | P12 Q16 K17 | P12-S14 PolarHBondContact O-N 3.05Å; S14-Q16 PolarHBondContact O-N 2.74Å; S14-K17 PolarHBondContact O-N 3.41Å |
| 15 | S | 57.5 | Low | 69.3 | Low | 62 Ų | 62 | 124 Ų | 124 | 43% | 0.434 | 64% | 0.642 | S | S | . | * | G | 310 helix | trans | -66.3 | -10.3 | -177.2 | 77.3 | 0 | 0 | 0 | 0 | 114.8 | P12 E13 | P12-S15 WeakPolarHBondContact O-CB 3.26Å; P12-S15 PolarHBondContact O-N 3.09Å; P12-S15 PolarHBondContact O-OG 3.06Å; E13-S15 PolarHBondContact O-N 3.07Å |
| 16 | Q | 67.7 | Low | 71 | Confident | 169 Ų | 169 | 118.2 Ų | 118.2 | 79% | 0.79 | 63% | 0.633 | S | S | * | * | G | 310 helix | trans | -84.6 | -10.1 | 178.4 | -70 | -167 | -17.3 | 0 | 0 | 114.3 | E13 S14 | E13-Q16 PolarHBondContact O-N 3.42Å; S14-Q16 PolarHBondContact O-N 2.74Å |
| 17 | K | 84.4 | Confident | 72.4 | Confident | 159 Ų | 159 | 111.7 Ų | 111.7 | 69% | 0.691 | 61% | 0.612 | S | S | * | * | S | Bend | trans | -126.4 | 142 | -178.1 | -66.6 | 177.4 | -177 | 172.2 | 0 | 110.4 | S14 V19 | S14-K17 PolarHBondContact O-N 3.41Å; K17-V19 PolarHBondContact O-N 2.93Å |
| 18 | P | 86.7 | Confident | 74.7 | Confident | 50 Ų | 50 | 107.1 Ų | 107.1 | 33% | 0.325 | 59% | 0.59 | S | S | . | * | | | trans | -66.4 | 129 | 172.5 | 28.9 | -33.8 | 0 | 0 | 0 | 109.8 | F30 T31 Y32 | P18-F30 HydrophobicContact CB-CB 4.09Å; P18-F30 HydrophobicContact CB-CD1 3.86Å; P18-F30 HydrophobicContact CB-CG 4.44Å; P18-F30 HydrophobicContact CG-CD1 3.84Å; P18-F30 HydrophobicContact CG-CE1 4.43Å; P18-T31 CarbonylContact C-O 3.58Å; P18-T31 WeakPolarHBondContact CA-O 3.36Å; P18-Y32 HydrophobicContact CB-CE1 4.21Å |
| 19 | V | 89 | Confident | 77.2 | Confident | 83 Ų | 83 | 107.8 Ų | 107.8 | 50% | 0.503 | 58% | 0.58 | S | S | . | * | S | Bend | trans | -67.7 | -37.9 | 175.3 | -178.1 | 0 | 0 | 0 | 0 | 110.5 | K17 T31 E34 | K17-V19 PolarHBondContact O-N 2.93Å; V19-T31 PolarHBondContact N-O 3.31Å; V19-E34 HydrophobicContact CG1-CB 4.43Å |
| 20 | K | 91.3 | Very high | 79.2 | Confident | 101 Ų | 101 | 106.3 Ų | 106.3 | 44% | 0.439 | 56% | 0.563 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -133.1 | 143.8 | 173.6 | -164.6 | -169.5 | 179.2 | -163.3 | 0 | 109.9 | E22 T31 | K20-E22 WeakPolarHBondContact CE-OE2 3.5Å; K20-E22 IonicContact NZ-OE1 2.73Å; K20-E22 PolarHBondContact NZ-OE1 2.84Å; K20-E22 IonicContact NZ-OE2 3.89Å; K20-E22 PolarHBondContact NZ-OE2 3.01Å; K20-T31 PolarHBondContact N-O 2.8Å; K20-T31 PolarHBondContact O-N 3.06Å |
| 21 | T | 91.4 | Very high | 81.5 | Confident | 79 Ų | 79 | 96 Ų | 96 | 49% | 0.485 | 53% | 0.527 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.6 | 133.3 | 166.5 | -56.6 | 0 | 0 | 0 | 0 | 108.3 | V28 I29 F30 | T21-V28 HydrophobicContact CG2-CG1 3.54Å; T21-I29 WeakPolarHBondContact CA-O 2.97Å; T21-F30 HydrophobicContact CG2-CD1 3.81Å; T21-F30 HydrophobicContact CG2-CE1 3.5Å; T21-F30 HydrophobicContact CG2-CZ 4.3Å; T21-F30 WeakPolarHBondContact OG1-CD1 3.13Å |
| 22 | E | 91.7 | Very high | 83.4 | Confident | 86 Ų | 86 | 96.6 Ų | 96.6 | 40% | 0.402 | 52% | 0.522 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -142.3 | 144.2 | -172.7 | -178.2 | 161.2 | -138.4 | 0 | 0 | 111.1 | K20 V28 I29 | K20-E22 WeakPolarHBondContact CE-OE2 3.5Å; K20-E22 IonicContact NZ-OE1 2.73Å; K20-E22 PolarHBondContact NZ-OE1 2.84Å; K20-E22 IonicContact NZ-OE2 3.89Å; K20-E22 PolarHBondContact NZ-OE2 3.01Å; E22-V28 CarbonylContact O-C 3.48Å; E22-V28 WeakPolarHBondContact O-CA 3.28Å; E22-I29 PolarHBondContact N-O 2.99Å; E22-I29 PolarHBondContact O-N 2.97Å |
| 23 | W | 94.9 | Very high | 85.2 | Confident | 181 Ų | 181 | 96.2 Ų | 96.2 | 69% | 0.686 | 51% | 0.513 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -101.9 | 124.8 | 176.2 | 175 | -102.7 | 0 | 0 | 0 | 110.1 | G26 S27 V28 | W23-G26 WeakPolarHBondContact CH2-O 3.44Å; W23-G26 VanDerWaalsContact CZ2-CA 3.48Å; W23-S27 WeakPolarHBondContact CA-O 3.39Å; W23-V28 HydrophobicContact CE3-CG2 3.77Å; W23-V28 HydrophobicContact CZ3-CG2 3.99Å |
| 24 | N | 88.5 | Confident | 86.9 | Confident | 91 Ų | 91 | 96.1 Ų | 96.1 | 49% | 0.487 | 51% | 0.512 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -141.7 | 125.3 | -178.9 | -173.8 | 9.6 | 0 | 0 | 0 | 111 | G26 S27 I29 | N24-G26 PolarHBondContact O-N 3.35Å; N24-S27 PolarHBondContact N-O 2.95Å; N24-S27 WeakPolarHBondContact O-CA 3.32Å; N24-S27 PolarHBondContact O-N 3.49Å; N24-S27 PolarHBondContact O-OG 2.73Å; N24-I29 HydrophobicContact CB-CD1 3.78Å; N24-I29 HydrophobicContact CB-CG1 4.47Å |
| 25 | A | 86.9 | Confident | 88.6 | Confident | 102 Ų | 102 | 94.9 Ų | 94.9 | 84% | 0.843 | 51% | 0.513 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 48.1 | 33.4 | 170.1 | 0 | 0 | 0 | 0 | 0 | 116.6 | | |
| 26 | G | 93.5 | Very high | 90.4 | Very high | 57 Ų | 57 | 97.5 Ų | 97.5 | 59% | 0.588 | 52% | 0.522 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 95.1 | 5.1 | -177.5 | 0 | 0 | 0 | 0 | 0 | 115.2 | W23 N24 | W23-G26 WeakPolarHBondContact CH2-O 3.44Å; W23-G26 VanDerWaalsContact CZ2-CA 3.48Å; N24-G26 PolarHBondContact O-N 3.35Å |
| 27 | S | 88.5 | Confident | 91.6 | Very high | 59 Ų | 59 | 95.1 Ų | 95.1 | 41% | 0.413 | 51% | 0.514 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.8 | 155.5 | -178.4 | 71.4 | 0 | 0 | 0 | 0 | 112.5 | W23 N24 | W23-S27 WeakPolarHBondContact CA-O 3.39Å; N24-S27 PolarHBondContact N-O 2.95Å; N24-S27 WeakPolarHBondContact O-CA 3.32Å; N24-S27 PolarHBondContact O-N 3.49Å; N24-S27 PolarHBondContact O-OG 2.73Å |
| 28 | V | 94.7 | Very high | 92.2 | Very high | 73 Ų | 73 | 93.4 Ų | 93.4 | 44% | 0.442 | 51% | 0.512 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -102.3 | 124.7 | 169.5 | -175.8 | 0 | 0 | 0 | 0 | 108.7 | T21 E22 W23 F30 | T21-V28 HydrophobicContact CG2-CG1 3.54Å; E22-V28 CarbonylContact O-C 3.48Å; E22-V28 WeakPolarHBondContact O-CA 3.28Å; W23-V28 HydrophobicContact CE3-CG2 3.77Å; W23-V28 HydrophobicContact CZ3-CG2 3.99Å; V28-F30 HydrophobicContact CB-CE2 4.17Å; V28-F30 HydrophobicContact CB-CZ 4.35Å; V28-F30 HydrophobicContact CG1-CD1 4.44Å; V28-F30 HydrophobicContact CG1-CD2 4.23Å; V28-F30 HydrophobicContact CG1-CE1 3.91Å; V28-F30 HydrophobicContact CG1-CE2 3.66Å; V28-F30 HydrophobicContact CG1-CZ 3.49Å; V28-F30 VanDerWaalsContact CG1-CZ 3.49Å |
| 29 | I | 94.4 | Very high | 92.6 | Very high | 67 Ų | 67 | 94.5 Ų | 94.5 | 34% | 0.344 | 52% | 0.521 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -100.9 | 130.4 | 175.7 | -59.2 | 176.5 | 0 | 0 | 0 | 108.4 | T21 E22 N24 | T21-I29 WeakPolarHBondContact CA-O 2.97Å; E22-I29 PolarHBondContact N-O 2.99Å; E22-I29 PolarHBondContact O-N 2.97Å; N24-I29 HydrophobicContact CB-CD1 3.78Å; N24-I29 HydrophobicContact CB-CG1 4.47Å |
| 30 | F | 94.7 | Very high | 92.9 | Very high | 107 Ų | 107 | 93.6 Ų | 93.6 | 47% | 0.469 | 51% | 0.512 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.3 | 117.3 | 176.8 | -65.5 | -74.7 | 0 | 0 | 0 | 109.9 | P18 T21 V28 Y32 | P18-F30 HydrophobicContact CB-CB 4.09Å; P18-F30 HydrophobicContact CB-CD1 3.86Å; P18-F30 HydrophobicContact CB-CG 4.44Å; P18-F30 HydrophobicContact CG-CD1 3.84Å; P18-F30 HydrophobicContact CG-CE1 4.43Å; T21-F30 HydrophobicContact CG2-CD1 3.81Å; T21-F30 HydrophobicContact CG2-CE1 3.5Å; T21-F30 HydrophobicContact CG2-CZ 4.3Å; T21-F30 WeakPolarHBondContact OG1-CD1 3.13Å; V28-F30 HydrophobicContact CB-CE2 4.17Å; V28-F30 HydrophobicContact CB-CZ 4.35Å; V28-F30 HydrophobicContact CG1-CD1 4.44Å; V28-F30 HydrophobicContact CG1-CD2 4.23Å; V28-F30 HydrophobicContact CG1-CE1 3.91Å; V28-F30 HydrophobicContact CG1-CE2 3.66Å; V28-F30 HydrophobicContact CG1-CZ 3.49Å; V28-F30 VanDerWaalsContact CG1-CZ 3.49Å; F30-Y32 HydrophobicContact CB-CE2 3.7Å |
| 31 | T | 93.8 | Very high | 93.1 | Very high | 27 Ų | 27 | 91.8 Ų | 91.8 | 17% | 0.166 | 51% | 0.509 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -99.6 | 127.2 | 179.1 | -48.7 | 0 | 0 | 0 | 0 | 109.8 | P18 V19 K20 F33 | P18-T31 CarbonylContact C-O 3.58Å; P18-T31 WeakPolarHBondContact CA-O 3.36Å; V19-T31 PolarHBondContact N-O 3.31Å; K20-T31 PolarHBondContact N-O 2.8Å; K20-T31 PolarHBondContact O-N 3.06Å; T31-F33 HydrophobicContact CG2-CD1 3.8Å; T31-F33 HydrophobicContact CG2-CD2 4.21Å; T31-F33 HydrophobicContact CG2-CE1 3.64Å; T31-F33 HydrophobicContact CG2-CE2 4.06Å; T31-F33 HydrophobicContact CG2-CG 4.09Å; T31-F33 HydrophobicContact CG2-CZ 3.77Å |
| 32 | Y | 94.5 | Very high | 93.3 | Very high | 136 Ų | 136 | 93 Ų | 93 | 53% | 0.533 | 51% | 0.513 | S | S | . | . | | | trans | -108.7 | 6 | -177.1 | -65.6 | -90.6 | 0 | 0 | 0 | 114 | P18 F30 | P18-Y32 HydrophobicContact CB-CE1 4.21Å; F30-Y32 HydrophobicContact CB-CE2 3.7Å |
| 33 | F | 92.5 | Very high | 93.5 | Very high | 67 Ų | 67 | 93.6 Ų | 93.6 | 29% | 0.294 | 52% | 0.516 | S | S | . | . | S | Bend | trans | -118.2 | 162.7 | 173.3 | 62.7 | -93.8 | 0 | 0 | 0 | 110.5 | T31 I37 M40 | T31-F33 HydrophobicContact CG2-CD1 3.8Å; T31-F33 HydrophobicContact CG2-CD2 4.21Å; T31-F33 HydrophobicContact CG2-CE1 3.64Å; T31-F33 HydrophobicContact CG2-CE2 4.06Å; T31-F33 HydrophobicContact CG2-CG 4.09Å; T31-F33 HydrophobicContact CG2-CZ 3.77Å; F33-I37 HydrophobicContact CZ-CG1 4.2Å; F33-M40 HydrophobicContact CB-CG 4.46Å; F33-M40 HydrophobicContact CB-SD 3.8Å; F33-M40 HydrophobicContact CD1-CG 4.01Å; F33-M40 HydrophobicContact CD1-SD 4.29Å; F33-M40 HydrophobicContact CD2-CB 4.02Å; F33-M40 HydrophobicContact CD2-CG 4.16Å; F33-M40 HydrophobicContact CE1-CG 4.27Å; F33-M40 HydrophobicContact CE2-CB 4.08Å; F33-M40 HydrophobicContact CE2-CG 4.41Å; F33-M40 HydrophobicContact CG-CB 4.34Å; F33-M40 HydrophobicContact CG-CG 3.96Å; F33-M40 HydrophobicContact CG-SD 3.97Å; F33-M40 HydrophobicContact CZ-CB 4.43Å; F33-M40 HydrophobicContact CZ-CG 4.46Å |
| 34 | E | 92.3 | Very high | 93.5 | Very high | 177 Ų | 177 | 90.1 Ų | 90.1 | 83% | 0.827 | 51% | 0.507 | S | S | * | . | | | trans | -109.3 | 150.2 | 174.7 | -172.5 | 172.2 | -171.7 | 0 | 0 | 109.7 | V19 | V19-E34 HydrophobicContact CG1-CB 4.43Š|
| 35 | G | 91.9 | Very high | 93.8 | Very high | 60 Ų | 60 | 91.8 Ų | 91.8 | 62% | 0.619 | 51% | 0.51 | S | S | * | . | S | Bend | trans | 85.9 | -169.4 | -176.3 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 36 | D | 94.6 | Very high | 94.2 | Very high | 116 Ų | 116 | 90.8 Ų | 90.8 | 62% | 0.62 | 50% | 0.497 | S | S | * | . | | | trans | -75.2 | 144.1 | -171.6 | -63.9 | -55 | 0 | 0 | 0 | 113.8 | N38 S39 M40 | D36-N38 VanDerWaalsContact C-N 3.25Å; D36-N38 PolarHBondContact O-N 3.2Å; D36-S39 PolarHBondContact O-N 3.1Å; D36-S39 VanDerWaalsContact O-N 3.12Å; D36-M40 PolarHBondContact O-N 3.17Å; D36-M40 VanDerWaalsContact O-N 3.12Å |
| 37 | I | 94 | Very high | 94.3 | Very high | 120 Ų | 120 | 94.4 Ų | 94.4 | 62% | 0.615 | 49% | 0.492 | S | S | * | . | H | α-helix | trans | -54 | -44.1 | 175 | -54.5 | 175.7 | 0 | 0 | 0 | 110.8 | F33 S39 M40 V41 | F33-I37 HydrophobicContact CZ-CG1 4.2Å; I37-S39 PolarHBondContact O-N 2.89Å; I37-M40 PolarHBondContact O-N 2.96Å; I37-V41 HydrophobicContact CG2-CG2 4.43Å; I37-V41 WeakPolarHBondContact O-CG2 3.38Å; I37-V41 PolarHBondContact O-N 2.88Å |
| 38 | N | 95.9 | Very high | 94.6 | Very high | 122 Ų | 122 | 94.5 Ų | 94.5 | 65% | 0.652 | 50% | 0.497 | S | S | * | . | H | α-helix | trans | -60.3 | -44.2 | 179.9 | -63.5 | -19.8 | 0 | 0 | 0 | 111.6 | D36 M40 V41 D42 | D36-N38 VanDerWaalsContact C-N 3.25Å; D36-N38 PolarHBondContact O-N 3.2Å; N38-M40 PolarHBondContact O-N 3.25Å; N38-V41 PolarHBondContact O-N 3.47Å; N38-D42 WeakPolarHBondContact O-CB 3.31Å; N38-D42 PolarHBondContact O-N 2.95Å |
| 39 | S | 95.2 | Very high | 94.5 | Very high | 73 Ų | 73 | 96.1 Ų | 96.1 | 51% | 0.51 | 50% | 0.503 | S | S | . | . | H | α-helix | trans | -64.7 | -40.4 | 179.3 | -56.3 | 0 | 0 | 0 | 0 | 112.2 | D36 I37 D42 E43 | D36-S39 PolarHBondContact O-N 3.1Å; D36-S39 VanDerWaalsContact O-N 3.12Å; I37-S39 PolarHBondContact O-N 2.89Å; S39-D42 PolarHBondContact O-N 2.93Å; S39-E43 PolarHBondContact O-N 2.95Å |
| 40 | M | 95.1 | Very high | 94.2 | Very high | 64 Ų | 64 | 101.6 Ų | 101.6 | 32% | 0.315 | 52% | 0.519 | S | S | . | . | H | α-helix | trans | -66.6 | -37.8 | 175.3 | 179.4 | 78.1 | -73.8 | 0 | 0 | 111.9 | F33 D36 I37 N38 E43 H44 | F33-M40 HydrophobicContact CB-CG 4.46Å; F33-M40 HydrophobicContact CB-SD 3.8Å; F33-M40 HydrophobicContact CD1-CG 4.01Å; F33-M40 HydrophobicContact CD1-SD 4.29Å; F33-M40 HydrophobicContact CD2-CB 4.02Å; F33-M40 HydrophobicContact CD2-CG 4.16Å; F33-M40 HydrophobicContact CE1-CG 4.27Å; F33-M40 HydrophobicContact CE2-CB 4.08Å; F33-M40 HydrophobicContact CE2-CG 4.41Å; F33-M40 HydrophobicContact CG-CB 4.34Å; F33-M40 HydrophobicContact CG-CG 3.96Å; F33-M40 HydrophobicContact CG-SD 3.97Å; F33-M40 HydrophobicContact CZ-CB 4.43Å; F33-M40 HydrophobicContact CZ-CG 4.46Å; D36-M40 PolarHBondContact O-N 3.17Å; D36-M40 VanDerWaalsContact O-N 3.12Å; I37-M40 PolarHBondContact O-N 2.96Å; N38-M40 PolarHBondContact O-N 3.25Å; M40-E43 HydrophobicContact CE-CB 4.2Å; M40-E43 VanDerWaalsContact CE-OE2 3.31Å; M40-E43 WeakPolarHBondContact CE-OE2 3.46Å; M40-H44 WeakPolarHBondContact O-CB 3.42Å; M40-H44 PolarHBondContact O-N 2.65Å; M40-H44 VanDerWaalsContact O-N 3.12Å |
| 41 | V | 96.1 | Very high | 93.3 | Very high | 64 Ų | 64 | 102 Ų | 102 | 39% | 0.388 | 53% | 0.526 | S | S | . | . | H | α-helix | trans | -66 | -48.6 | 173.6 | 170 | 0 | 0 | 0 | 0 | 110.8 | I37 N38 E43 H44 F45 | I37-V41 HydrophobicContact CG2-CG2 4.43Å; I37-V41 WeakPolarHBondContact O-CG2 3.38Å; I37-V41 PolarHBondContact O-N 2.88Å; N38-V41 PolarHBondContact O-N 3.47Å; V41-E43 VanDerWaalsContact C-N 3.34Å; V41-E43 PolarHBondContact O-N 3.01Å; V41-H44 WeakPolarHBondContact O-CB 3.2Å; V41-H44 PolarHBondContact O-N 3.23Å; V41-H44 VanDerWaalsContact O-N 3.11Å; V41-F45 HydrophobicContact CG1-CD2 3.81Å; V41-F45 HydrophobicContact CG1-CE2 3.9Å; V41-F45 WeakPolarHBondContact O-CD2 3.38Å; V41-F45 PolarHBondContact O-N 2.62Å |
| 42 | D | 96 | Very high | 92.6 | Very high | 105 Ų | 105 | 106.7 Ų | 106.7 | 56% | 0.561 | 55% | 0.55 | S | S | * | . | H | α-helix | trans | -64.6 | -35.2 | -179.4 | -77.9 | -18.4 | 0 | 0 | 0 | 112.3 | N38 S39 S46 | N38-D42 WeakPolarHBondContact O-CB 3.31Å; N38-D42 PolarHBondContact O-N 2.95Å; S39-D42 PolarHBondContact O-N 2.93Å; D42-S46 WeakPolarHBondContact O-CB 3.43Å; D42-S46 PolarHBondContact O-N 3.05Å; D42-S46 PolarHBondContact O-OG 3.05Å |
| 43 | E | 95.1 | Very high | 91.7 | Very high | 98 Ų | 98 | 109 Ų | 109 | 46% | 0.458 | 56% | 0.562 | S | S | . | * | H | α-helix | trans | -62.9 | -46.7 | 170.3 | -165.6 | -138.7 | 122.4 | 0 | 0 | 111.1 | S39 M40 V41 F45 S46 R47 | S39-E43 PolarHBondContact O-N 2.95Å; M40-E43 HydrophobicContact CE-CB 4.2Å; M40-E43 VanDerWaalsContact CE-OE2 3.31Å; M40-E43 WeakPolarHBondContact CE-OE2 3.46Å; V41-E43 VanDerWaalsContact C-N 3.34Å; V41-E43 PolarHBondContact O-N 3.01Å; E43-F45 PolarHBondContact O-N 3Å; E43-S46 PolarHBondContact O-N 2.93Å; E43-R47 WeakPolarHBondContact O-CB 3.47Å; E43-R47 PolarHBondContact O-N 2.89Å; E43-R47 IonicContact OE1-NH1 2.96Å; E43-R47 PolarHBondContact OE1-NH1 3.04Å |
| 44 | H | 95.5 | Very high | 90.3 | Very high | 107 Ų | 107 | 116.5 Ų | 116.5 | 50% | 0.495 | 59% | 0.589 | S | S | . | * | H | α-helix | trans | -58 | -50.1 | 178.7 | -178 | 111.4 | 0 | 0 | 0 | 111.6 | M40 V41 R47 A48 | M40-H44 WeakPolarHBondContact O-CB 3.42Å; M40-H44 PolarHBondContact O-N 2.65Å; M40-H44 VanDerWaalsContact O-N 3.12Å; V41-H44 WeakPolarHBondContact O-CB 3.2Å; V41-H44 PolarHBondContact O-N 3.23Å; V41-H44 VanDerWaalsContact O-N 3.11Å; H44-R47 PolarHBondContact O-N 2.83Å; H44-A48 WeakPolarHBondContact O-CB 3.41Å; H44-A48 PolarHBondContact O-N 2.95Å |
| 45 | F | 95.9 | Very high | 88.7 | Confident | 127 Ų | 127 | 113.9 Ų | 113.9 | 56% | 0.557 | 59% | 0.587 | S | S | * | * | H | α-helix | trans | -64.7 | -43.4 | 178.9 | -86.9 | -102.9 | 0 | 0 | 0 | 111.5 | V41 E43 R47 A48 L49 | V41-F45 HydrophobicContact CG1-CD2 3.81Å; V41-F45 HydrophobicContact CG1-CE2 3.9Å; V41-F45 WeakPolarHBondContact O-CD2 3.38Å; V41-F45 PolarHBondContact O-N 2.62Å; E43-F45 PolarHBondContact O-N 3Å; F45-R47 VanDerWaalsContact C-N 3.33Å; F45-R47 PolarHBondContact O-N 3.26Å; F45-A48 PolarHBondContact O-N 3.27Å; F45-L49 WeakPolarHBondContact O-CB 3.39Å; F45-L49 WeakPolarHBondContact O-CG 3.43Å; F45-L49 PolarHBondContact O-N 2.96Å |
| 46 | S | 94.9 | Very high | 86.6 | Confident | 80 Ų | 80 | 118.9 Ų | 118.9 | 56% | 0.559 | 59% | 0.594 | S | S | * | * | H | α-helix | trans | -59.9 | -42.8 | 175.3 | -63.1 | 0 | 0 | 0 | 0 | 111.8 | D42 E43 L49 R50 | D42-S46 WeakPolarHBondContact O-CB 3.43Å; D42-S46 PolarHBondContact O-N 3.05Å; D42-S46 PolarHBondContact O-OG 3.05Å; E43-S46 PolarHBondContact O-N 2.93Å; S46-L49 PolarHBondContact O-N 3.2Å; S46-R50 VanDerWaalsContact O-CB 3.3Å; S46-R50 WeakPolarHBondContact O-CB 3.45Å; S46-R50 PolarHBondContact O-N 2.75Å |
| 47 | R | 94.8 | Very high | 84.2 | Confident | 133 Ų | 133 | 122.5 Ų | 122.5 | 50% | 0.502 | 60% | 0.604 | S | S | . | * | H | α-helix | trans | -67.1 | -38.6 | 179 | -169.4 | 174.6 | 77.6 | -166.4 | 10.2 | 112.5 | E43 H44 F45 | E43-R47 WeakPolarHBondContact O-CB 3.47Å; E43-R47 PolarHBondContact O-N 2.89Å; E43-R47 IonicContact OE1-NH1 2.96Å; E43-R47 PolarHBondContact OE1-NH1 3.04Å; H44-R47 PolarHBondContact O-N 2.83Å; F45-R47 VanDerWaalsContact C-N 3.33Å; F45-R47 PolarHBondContact O-N 3.26Å |
| 48 | A | 94.4 | Very high | 81.2 | Confident | 62 Ų | 62 | 123.2 Ų | 123.2 | 51% | 0.512 | 62% | 0.618 | S | S | . | * | H | α-helix | trans | -66.4 | -46.1 | 174.5 | 0 | 0 | 0 | 0 | 0 | 111.7 | H44 F45 | H44-A48 WeakPolarHBondContact O-CB 3.41Å; H44-A48 PolarHBondContact O-N 2.95Å; F45-A48 PolarHBondContact O-N 3.27Å |
| 49 | L | 93.2 | Very high | 78.4 | Confident | 107 Ų | 107 | 121.9 Ų | 121.9 | 56% | 0.56 | 62% | 0.618 | S | S | * | * | H | α-helix | trans | -75.9 | -26.6 | -177.2 | -66 | 175.1 | 0 | 0 | 0 | 113.7 | F45 S46 N51 L52 | F45-L49 WeakPolarHBondContact O-CB 3.39Å; F45-L49 WeakPolarHBondContact O-CG 3.43Å; F45-L49 PolarHBondContact O-N 2.96Å; S46-L49 PolarHBondContact O-N 3.2Å; L49-N51 PolarHBondContact O-N 3.27Å; L49-N51 VanDerWaalsContact O-N 3.13Å; L49-L52 HydrophobicContact CD2-CD2 3.85Å; L49-L52 VanDerWaalsContact O-CB 3.31Å; L49-L52 WeakPolarHBondContact O-CB 3.29Å; L49-L52 PolarHBondContact O-N 2.74Å |
| 50 | R | 87.2 | Confident | 75.6 | Confident | 182 Ų | 182 | 124.4 Ų | 124.4 | 69% | 0.687 | 64% | 0.636 | S | S | * | * | H | α-helix | trans | -52.8 | -35.3 | 177 | -174 | -173.6 | 70.8 | -159 | 1.9 | 113.2 | S46 | S46-R50 VanDerWaalsContact O-CB 3.3Å; S46-R50 WeakPolarHBondContact O-CB 3.45Å; S46-R50 PolarHBondContact O-N 2.75Å |
| 51 | N | 77.1 | Confident | 73.1 | Confident | 115 Ų | 115 | 126.8 Ų | 126.8 | 62% | 0.615 | 66% | 0.659 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -94.7 | -1 | -178.8 | -70.4 | 12.7 | 0 | 0 | 0 | 113.1 | L49 K53 | L49-N51 PolarHBondContact O-N 3.27Å; L49-N51 VanDerWaalsContact O-N 3.13Å; N51-K53 PolarHBondContact O-N 3.47Å |
| 52 | L | 78.7 | Confident | 70.3 | Confident | 126 Ų | 126 | 128.9 Ų | 128.9 | 66% | 0.66 | 68% | 0.676 | S | S | * | * | | | trans | -75.3 | 71.6 | 176.4 | -171.8 | 63 | 0 | 0 | 0 | 110.3 | L49 R54 | L49-L52 HydrophobicContact CD2-CD2 3.85Å; L49-L52 VanDerWaalsContact O-CB 3.31Å; L49-L52 WeakPolarHBondContact O-CB 3.29Å; L49-L52 PolarHBondContact O-N 2.74Å; L52-R54 PolarHBondContact O-N 3.44Å |
| 53 | K | 75.5 | Confident | 67.6 | Low | 184 Ų | 184 | 131.3 Ų | 131.3 | 80% | 0.8 | 68% | 0.684 | S | S | * | * | P | Polyproline II helix | trans | -51.9 | 129.1 | 160.2 | -69.7 | -175.5 | 177.5 | -177.5 | 0 | 107.2 | N51 | N51-K53 PolarHBondContact O-N 3.47Š|
| 54 | R | 62.3 | Low | 65.2 | Low | 224 Ų | 224 | 132.6 Ų | 132.6 | 85% | 0.845 | 70% | 0.704 | S | S | * | * | P | Polyproline II helix | trans | -48.8 | 135.3 | 162.9 | -65 | 177.3 | -176.5 | 159.4 | 1.6 | 106.7 | L52 H56 | L52-R54 PolarHBondContact O-N 3.44Å; R54-H56 PolarHBondContact O-N 3Å |
| 55 | P | 59 | Low | 63.3 | Low | 122 Ų | 122 | 132.1 Ų | 132.1 | 79% | 0.792 | 71% | 0.705 | S | S | * | * | P | Polyproline II helix | trans | -55.3 | 118 | 168.9 | 24.4 | -32.1 | 0 | 0 | 0 | 106.3 | K57 | P55-K57 PolarHBondContact O-N 2.89Å; P55-K57 VanDerWaalsContact O-N 3.17Å |
| 56 | H | 49.1 | Very low | 61 | Low | 166 Ų | 166 | 131.9 Ų | 131.9 | 77% | 0.769 | 71% | 0.71 | S | S | * | * | P | Polyproline II helix | trans | -52.1 | 129.1 | 161.8 | -92.3 | -116.2 | 0 | 0 | 0 | 105.1 | R54 C58 | R54-H56 PolarHBondContact O-N 3Å; H56-C58 PolarHBondContact O-N 2.66Å |
| 57 | K | 42.9 | Very low | 59.1 | Low | 192 Ų | 192 | 135.8 Ų | 135.8 | 84% | 0.835 | 72% | 0.723 | S | S | * | * | P | Polyproline II helix | trans | -46.1 | 137.4 | 165.8 | -75.9 | -176.8 | 174.5 | -178.8 | 0 | 106.3 | P55 S59 | P55-K57 PolarHBondContact O-N 2.89Å; P55-K57 VanDerWaalsContact O-N 3.17Å; K57-S59 PolarHBondContact O-N 2.73Å |
| 58 | C | 32.3 | Very low | 56.7 | Low | 135 Ų | 135 | 135.4 Ų | 135.4 | 91% | 0.912 | 74% | 0.736 | S | S | * | * | | | trans | -68 | 72.8 | 171.1 | -65.5 | 0 | 0 | 0 | 0 | 109 | H56 S60 | H56-C58 PolarHBondContact O-N 2.66Å; C58-S60 VanDerWaalsContact C-N 3.26Å; C58-S60 PolarHBondContact O-N 3Å |
| 59 | S | 35.7 | Very low | 55 | Low | 93 Ų | 93 | 140.1 Ų | 140.1 | 65% | 0.65 | 75% | 0.752 | S | S | * | * | | | trans | -63.4 | 94.7 | 164.9 | 49.8 | 0 | 0 | 0 | 0 | 106 | K57 S61 | K57-S59 PolarHBondContact O-N 2.73Å; S59-S61 PolarHBondContact O-N 2.89Å |
| 60 | S | 37.1 | Very low | 53 | Low | 127 Ų | 127 | 144.2 Ų | 144.2 | 89% | 0.888 | 77% | 0.765 | S | S | * | * | | | trans | -40 | 97.7 | 170.8 | 172 | 0 | 0 | 0 | 0 | 110.3 | C58 | C58-S60 VanDerWaalsContact C-N 3.26Å; C58-S60 PolarHBondContact O-N 3Å |
| 61 | S | 43 | Very low | 51.4 | Low | 113 Ų | 113 | 143.3 Ų | 143.3 | 79% | 0.79 | 77% | 0.774 | S | S | * | * | | | trans | -131.9 | 105.3 | 175.4 | -171.5 | 0 | 0 | 0 | 0 | 106.5 | S59 H63 | S59-S61 PolarHBondContact O-N 2.89Å; S61-H63 PolarHBondContact O-N 3.24Å |
| 62 | S | 35.7 | Very low | 49.8 | Very low | 108 Ų | 108 | 141 Ų | 141 | 76% | 0.755 | 78% | 0.778 | S | S | * | * | | | trans | -79 | 109 | -171.1 | 49.6 | 0 | 0 | 0 | 0 | 111.1 | | |
| 63 | H | 40.8 | Very low | 48.4 | Very low | 157 Ų | 157 | 141.9 Ų | 141.9 | 73% | 0.727 | 79% | 0.788 | S | S | * | * | | | trans | -142.2 | 86.5 | 151 | -127.4 | -68.2 | 0 | 0 | 0 | 109.1 | S61 D65 | S61-H63 PolarHBondContact O-N 3.24Å; H63-D65 IonicContact CE1-OD1 2.69Å; H63-D65 PolarHBondContact CE1-OD1 3.49Å; H63-D65 VanDerWaalsContact CE1-OD1 3.28Å; H63-D65 IonicContact CG-OD1 2.6Å; H63-D65 VanDerWaalsContact ND1-CG 3.33Å; H63-D65 IonicContact ND1-OD1 3.92Å; H63-D65 PolarHBondContact ND1-OD1 3.26Å; H63-D65 IonicContact ND1-OD2 3.28Å; H63-D65 PolarHBondContact O-N 3.11Å |
| 64 | S | 44.1 | Very low | 47.2 | Very low | 125 Ų | 125 | 140.4 Ų | 140.4 | 87% | 0.874 | 79% | 0.789 | S | S | * | * | | | trans | -80.3 | 65.8 | 179 | 55.2 | 0 | 0 | 0 | 0 | 110.5 | N66 | S64-N66 PolarHBondContact O-N 3.47Š|
| 65 | D | 55.5 | Low | 46.7 | Very low | 97 Ų | 97 | 139 Ų | 139 | 52% | 0.519 | 79% | 0.789 | S | S | . | * | | | trans | -83.5 | 114.8 | -171.8 | -99.5 | 32.6 | 0 | 0 | 0 | 113.2 | H63 | H63-D65 IonicContact CE1-OD1 2.69Å; H63-D65 PolarHBondContact CE1-OD1 3.49Å; H63-D65 VanDerWaalsContact CE1-OD1 3.28Å; H63-D65 IonicContact CG-OD1 2.6Å; H63-D65 VanDerWaalsContact ND1-CG 3.33Å; H63-D65 IonicContact ND1-OD1 3.92Å; H63-D65 PolarHBondContact ND1-OD1 3.26Å; H63-D65 IonicContact ND1-OD2 3.28Å; H63-D65 PolarHBondContact O-N 3.11Å |
| 66 | N | 47.9 | Very low | 46.1 | Very low | 122 Ų | 122 | 138.5 Ų | 138.5 | 65% | 0.652 | 78% | 0.783 | S | S | * | * | | | trans | 69.4 | 44 | 138.2 | -49.8 | -38 | 0 | 0 | 0 | 118.1 | S64 | S64-N66 PolarHBondContact O-N 3.47Š|
| 67 | L | 55.6 | Low | 45.8 | Very low | 161 Ų | 161 | 139.7 Ų | 139.7 | 84% | 0.843 | 78% | 0.781 | S | S | * | * | | | trans | -116.5 | 74.6 | 156.6 | -71 | 179.6 | 0 | 0 | 0 | 111.4 | L69 | L67-L69 VanDerWaalsContact C-N 3.29Å; L67-L69 PolarHBondContact O-N 3.41Å |
| 68 | T | 43 | Very low | 46 | Very low | 126 Ų | 126 | 137.1 Ų | 137.1 | 77% | 0.773 | 78% | 0.782 | S | S | * | * | | | trans | -73 | 71.3 | -176.6 | -47.4 | 0 | 0 | 0 | 0 | 112.7 | K70 | T68-K70 PolarHBondContact O-N 3.24Š|
| 69 | L | 59.4 | Low | 46.4 | Very low | 160 Ų | 160 | 135.9 Ų | 135.9 | 84% | 0.838 | 77% | 0.766 | S | S | * | * | | | trans | -75.1 | 86.4 | 173.5 | -69.2 | 179.6 | 0 | 0 | 0 | 111.2 | L67 N71 | L67-L69 VanDerWaalsContact C-N 3.29Å; L67-L69 PolarHBondContact O-N 3.41Å; L69-N71 PolarHBondContact O-N 2.8Å |
| 70 | K | 50.7 | Low | 47.5 | Very low | 193 Ų | 193 | 138.2 Ų | 138.2 | 84% | 0.839 | 78% | 0.777 | S | S | * | * | | | trans | -73 | 75.7 | -176.6 | -175.9 | -175.4 | 168.1 | -175.5 | 0 | 113 | T68 | T68-K70 PolarHBondContact O-N 3.24Š|
| 71 | N | 53.9 | Low | 47.9 | Very low | 163 Ų | 163 | 137.4 Ų | 137.4 | 87% | 0.872 | 77% | 0.771 | S | S | * | * | | | trans | -144.5 | 143.3 | 166.4 | -74.7 | -39.1 | 0 | 0 | 0 | 108.4 | L69 | L69-N71 PolarHBondContact O-N 2.8Š|
| 72 | G | 42.9 | Very low | 48 | Very low | 68 Ų | 68 | 139.6 Ų | 139.6 | 70% | 0.701 | 77% | 0.768 | S | S | * | * | | | cis | 169.6 | 100.5 | -7.7 | 0 | 0 | 0 | 0 | 0 | 112.7 | | |
| 73 | V | 50.9 | Low | 48.9 | Very low | 144 Ų | 144 | 140.4 Ų | 140.4 | 87% | 0.873 | 77% | 0.769 | S | S | * | * | | | trans | 64.6 | 94.2 | 163.8 | -169.9 | 0 | 0 | 0 | 0 | 119.5 | | |
| 74 | N | 48.9 | Very low | 49.2 | Very low | 152 Ų | 152 | 138.3 Ų | 138.3 | 81% | 0.813 | 76% | 0.763 | S | S | * | * | | | trans | 169.3 | 133.6 | 138.2 | 49.6 | 21 | 0 | 0 | 0 | 108.6 | | |
| 75 | K | 52 | Low | 49.6 | Very low | 195 Ų | 195 | 143.3 Ų | 143.3 | 85% | 0.848 | 76% | 0.763 | S | S | * | * | | | cis | 66.4 | 116.4 | 22.6 | -111.7 | -173.3 | 177.4 | 179 | 0 | 113.1 | | |
| 76 | T | 46.1 | Very low | 49.2 | Very low | 111 Ų | 111 | 147 Ų | 147 | 68% | 0.681 | 78% | 0.777 | S | S | * | * | | | cis | -153.9 | 161.3 | 21.3 | -41.6 | 0 | 0 | 0 | 0 | 112.3 | | |
| 77 | R | 44 | Very low | 49.6 | Very low | 191 Ų | 191 | 152.7 Ų | 152.7 | 72% | 0.721 | 79% | 0.789 | S | S | * | * | | | trans | -18.8 | 143.9 | 168.3 | -58.6 | 157.5 | 70.2 | 151.6 | 8.5 | 117.7 | D79 | R77-D79 IonicContact CZ-OD1 2.66Å; R77-D79 IonicContact CZ-OD2 2.65Å; R77-D79 IonicContact NE-OD1 3Å; R77-D79 PolarHBondContact NE-OD1 2.97Å; R77-D79 IonicContact NE-OD2 3.2Å; R77-D79 PolarHBondContact NE-OD2 3.22Å; R77-D79 VanDerWaalsContact NH2-CG 3.28Å; R77-D79 IonicContact NH2-OD1 3.96Å; R77-D79 PolarHBondContact NH2-OD1 3.08Å; R77-D79 IonicContact NH2-OD2 2.71Å; R77-D79 PolarHBondContact NH2-OD2 2.82Å |
| 78 | T | 46.5 | Very low | 49.2 | Very low | 139 Ų | 139 | 153 Ų | 153 | 85% | 0.853 | 78% | 0.784 | S | S | * | * | | | trans | -119.9 | 109.7 | 145.6 | -34.7 | 0 | 0 | 0 | 0 | 107.9 | | |
| 79 | D | 40.5 | Very low | 49.7 | Very low | 109 Ų | 109 | 153.7 Ų | 153.7 | 58% | 0.583 | 79% | 0.787 | S | S | * | * | | | trans | -85.1 | 136.5 | 175.2 | -62.8 | -95.4 | 0 | 0 | 0 | 110.2 | R77 | R77-D79 IonicContact CZ-OD1 2.66Å; R77-D79 IonicContact CZ-OD2 2.65Å; R77-D79 IonicContact NE-OD1 3Å; R77-D79 PolarHBondContact NE-OD1 2.97Å; R77-D79 IonicContact NE-OD2 3.2Å; R77-D79 PolarHBondContact NE-OD2 3.22Å; R77-D79 VanDerWaalsContact NH2-CG 3.28Å; R77-D79 IonicContact NH2-OD1 3.96Å; R77-D79 PolarHBondContact NH2-OD1 3.08Å; R77-D79 IonicContact NH2-OD2 2.71Å; R77-D79 PolarHBondContact NH2-OD2 2.82Å |
| 80 | T | 58.1 | Low | 49.2 | Very low | 142 Ų | 142 | 152.6 Ų | 152.6 | 87% | 0.871 | 78% | 0.778 | S | S | * | * | | | trans | -123.5 | 122.4 | 169.3 | -41.6 | 0 | 0 | 0 | 0 | 108.8 | | |
| 81 | S | 45.9 | Very low | 49.2 | Very low | 109 Ų | 109 | 148.5 Ų | 148.5 | 76% | 0.762 | 77% | 0.774 | S | S | * | * | | | trans | -104.9 | 156.6 | -164.7 | 55.7 | 0 | 0 | 0 | 0 | 114.4 | | |
| 82 | H | 45.1 | Very low | 49.1 | Very low | 160 Ų | 160 | 145.3 Ų | 145.3 | 74% | 0.741 | 76% | 0.764 | S | S | * | * | | | trans | 62.6 | 106.2 | 146.6 | 176.2 | -75.6 | 0 | 0 | 0 | 117.7 | | |
| 83 | T | 54.3 | Low | 49.1 | Very low | 124 Ų | 124 | 150.3 Ų | 150.3 | 76% | 0.761 | 77% | 0.769 | S | S | * | * | | | | -138 | 139.9 | 103.1 | 43.2 | 0 | 0 | 0 | 0 | 109.9 | | |
| 84 | D | 47 | Very low | 48.7 | Very low | 114 Ų | 114 | 149.1 Ų | 149.1 | 61% | 0.61 | 76% | 0.763 | S | S | * | * | | | trans | -85.7 | 149.8 | 177.2 | -166.7 | -6.5 | 0 | 0 | 0 | 111.3 | | |
| 85 | R | 52.9 | Low | 48.6 | Very low | 229 Ų | 229 | 150.4 Ų | 150.4 | 86% | 0.864 | 76% | 0.764 | S | S | * | * | | | trans | -176.6 | 84.3 | 158.3 | -107.7 | 173.3 | -163.5 | 87.8 | -3.1 | 111.4 | | |
| 86 | E | 48.4 | Very low | 48.5 | Very low | 175 Ų | 175 | 148.4 Ų | 148.4 | 82% | 0.818 | 76% | 0.763 | S | S | * | * | | | trans | -57.5 | 134.9 | 161.9 | -58.2 | -175.1 | 110.5 | 0 | 0 | 111.7 | | |
| 87 | R | 55 | Low | 48.4 | Very low | 241 Ų | 241 | 149.5 Ų | 149.5 | 91% | 0.909 | 77% | 0.774 | S | S | * | * | | | trans | -150.4 | 106 | 143.8 | -96.3 | -150.6 | -71.3 | -101.6 | 3.6 | 111.4 | V89 | R87-V89 PolarHBondContact O-N 3.39Š|
| 88 | K | 48.3 | Very low | 48.8 | Very low | 168 Ų | 168 | 143.8 Ų | 143.8 | 73% | 0.73 | 78% | 0.775 | S | S | * | * | | | trans | -62.7 | 122.8 | 171.4 | -178.9 | -179.4 | -169.7 | -108.6 | 0 | 111.2 | E90 | K88-E90 WeakPolarHBondContact CE-OE2 3.26Å; K88-E90 IonicContact NZ-OE2 3.68Å; K88-E90 PolarHBondContact NZ-OE2 3.27Å |
| 89 | V | 53.7 | Low | 48.5 | Very low | 140 Ų | 140 | 145.3 Ų | 145.3 | 85% | 0.848 | 77% | 0.773 | S | S | * | * | | | trans | -131.8 | 131.1 | 150.8 | -179.2 | 0 | 0 | 0 | 0 | 107.3 | R87 | R87-V89 PolarHBondContact O-N 3.39Š|
| 90 | E | 48 | Very low | 49.2 | Very low | 137 Ų | 137 | 145.7 Ų | 145.7 | 64% | 0.64 | 77% | 0.774 | S | S | * | * | | | trans | -123.1 | 120.6 | -169.1 | 173.5 | -178.9 | -175.2 | 0 | 0 | 107.5 | K88 | K88-E90 WeakPolarHBondContact CE-OE2 3.26Å; K88-E90 IonicContact NZ-OE2 3.68Å; K88-E90 PolarHBondContact NZ-OE2 3.27Å |
| 91 | S | 49.9 | Very low | 49.1 | Very low | 107 Ų | 107 | 147.3 Ų | 147.3 | 75% | 0.748 | 77% | 0.769 | S | S | * | * | | | trans | -158.6 | 89.7 | 174.1 | -75.4 | 0 | 0 | 0 | 0 | 110.9 | | |
| 92 | S | 52 | Low | 49 | Very low | 97 Ų | 97 | 149.8 Ų | 149.8 | 68% | 0.678 | 77% | 0.774 | S | S | * | * | | | trans | 30.6 | 129.4 | 135.6 | -46.1 | 0 | 0 | 0 | 0 | 121.2 | | |
| 93 | Q | 43 | Very low | 49.7 | Very low | 172 Ų | 172 | 148 Ų | 148 | 80% | 0.804 | 77% | 0.774 | S | S | * | * | | | | 30.7 | 132.7 | 120 | -53.6 | 172.5 | -81.2 | 0 | 0 | 117.6 | | |
| 94 | T | 42.3 | Very low | 49.4 | Very low | 120 Ų | 120 | 148 Ų | 148 | 74% | 0.736 | 78% | 0.776 | S | S | * | * | | | | -150.3 | 176.5 | 60.7 | 28 | 0 | 0 | 0 | 0 | 115.4 | | |
| 95 | E | 47.9 | Very low | 50.2 | Low | 178 Ų | 178 | 149 Ų | 149 | 83% | 0.832 | 79% | 0.786 | S | S | * | * | | | trans | -86.6 | 137.1 | -177.1 | -59.5 | 151 | 96.3 | 0 | 0 | 113.2 | | |
| 96 | N | 49 | Very low | 49.7 | Very low | 154 Ų | 154 | 146.9 Ų | 146.9 | 82% | 0.824 | 79% | 0.786 | S | S | * | * | | | trans | -140.5 | 78.5 | 168 | -68.7 | 103.4 | 0 | 0 | 0 | 110.3 | G98 | N96-G98 PolarHBondContact O-N 3.07Š|
| 97 | S | 43.8 | Very low | 49.9 | Very low | 133 Ų | 133 | 147.5 Ų | 147.5 | 93% | 0.93 | 79% | 0.789 | S | S | * | * | | | trans | -67.5 | 129.9 | 165.9 | -170.7 | 0 | 0 | 0 | 0 | 109.4 | | |
| 98 | G | 53 | Low | 49.3 | Very low | 72 Ų | 72 | 145.2 Ų | 145.2 | 74% | 0.742 | 79% | 0.785 | S | S | * | * | | | trans | -152.1 | 68.8 | -167.4 | 0 | 0 | 0 | 0 | 0 | 112.1 | N96 | N96-G98 PolarHBondContact O-N 3.07Š|
| 99 | E | 41.2 | Very low | 49.1 | Very low | 170 Ų | 170 | 139.9 Ų | 139.9 | 79% | 0.794 | 78% | 0.779 | S | S | * | * | | | trans | -54.2 | 142.5 | 166.3 | -174.5 | -172.4 | 113.5 | 0 | 0 | 110.9 | | |
| 100 | L | 54.6 | Low | 48.6 | Very low | 118 Ų | 118 | 139.1 Ų | 139.1 | 62% | 0.618 | 77% | 0.774 | S | S | * | * | | | | 161.5 | 115.5 | 128 | -82.4 | 167.1 | 0 | 0 | 0 | 114.1 | | |
| 101 | K | 55.1 | Low | 48.6 | Very low | 176 Ų | 176 | 139.6 Ų | 139.6 | 77% | 0.765 | 78% | 0.781 | S | S | * | * | | | trans | 65.3 | 116.8 | 140.4 | -63.6 | 169.3 | -178.7 | 153.2 | 0 | 120.6 | | |
| 102 | D | 44.5 | Very low | 48.4 | Very low | 161 Ų | 161 | 143.9 Ų | 143.9 | 86% | 0.861 | 79% | 0.786 | S | S | * | * | | | trans | -57 | 145.2 | 160.6 | -56.5 | -101.9 | 0 | 0 | 0 | 113.8 | | |
| 103 | V | 60.5 | Low | 48 | Very low | 122 Ų | 122 | 144.9 Ų | 144.9 | 74% | 0.739 | 79% | 0.793 | S | S | * | * | | | trans | -138.2 | 121.9 | 159.4 | 180 | 0 | 0 | 0 | 0 | 108.2 | | |
| 104 | P | 48 | Very low | 48.7 | Very low | 125 Ų | 125 | 144.4 Ų | 144.4 | 81% | 0.812 | 79% | 0.793 | S | S | * | * | P | Polyproline II helix | trans | -78.7 | 122.8 | 176.9 | 30.9 | -32.4 | 0 | 0 | 0 | 110.8 | | |
| 105 | V | 62.8 | Low | 49.6 | Very low | 134 Ų | 134 | 143.9 Ų | 143.9 | 81% | 0.812 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -92.9 | 127.9 | 169 | 168.7 | 0 | 0 | 0 | 0 | 109.3 | | |
| 106 | E | 43.8 | Very low | 50 | Low | 185 Ų | 185 | 141 Ų | 141 | 86% | 0.864 | 79% | 0.788 | S | S | * | * | P | Polyproline II helix | trans | -68.2 | 133.4 | 169.5 | -74.2 | -136 | 129.4 | 0 | 0 | 111.6 | | |
| 107 | E | 51.5 | Low | 50 | Low | 187 Ų | 187 | 139.3 Ų | 139.3 | 87% | 0.874 | 78% | 0.779 | S | S | * | * | | | trans | -121.7 | 126.7 | 165.3 | -162.8 | -175.9 | 150.6 | 0 | 0 | 111.5 | G109 | E107-G109 PolarHBondContact O-N 3.38Š|
| 108 | K | 42.1 | Very low | 50 | Low | 193 Ų | 193 | 141.5 Ų | 141.5 | 84% | 0.839 | 78% | 0.775 | S | S | * | * | | | trans | -76.8 | 79.8 | -176.6 | -74.4 | -177.9 | 173.1 | 177 | 0 | 113.2 | T110 | K108-T110 PolarHBondContact O-N 3.46Š|
| 109 | G | 45.1 | Very low | 50.2 | Low | 57 Ų | 57 | 147.9 Ų | 147.9 | 59% | 0.588 | 78% | 0.777 | S | S | * | * | | | trans | -74.3 | 105 | 169.5 | 0 | 0 | 0 | 0 | 0 | 113.3 | E107 N111 | E107-G109 PolarHBondContact O-N 3.38Å; G109-N111 PolarHBondContact O-N 2.82Å |
| 110 | T | 42.1 | Very low | 50.2 | Low | 123 Ų | 123 | 147 Ų | 147 | 76% | 0.755 | 77% | 0.772 | S | S | * | * | | | trans | -80.5 | 73.2 | -172.5 | -56.9 | 0 | 0 | 0 | 0 | 113.3 | K108 | K108-T110 PolarHBondContact O-N 3.46Š|
| 111 | N | 48.1 | Very low | 49.8 | Very low | 148 Ų | 148 | 149.8 Ų | 149.8 | 79% | 0.791 | 79% | 0.787 | S | S | * | * | | | trans | -99.7 | 89.6 | -176.5 | -65.2 | -20.2 | 0 | 0 | 0 | 112 | G109 S113 | G109-N111 PolarHBondContact O-N 2.82Å; N111-S113 PolarHBondContact O-N 3.26Å |
| 112 | K | 45.9 | Very low | 49.2 | Very low | 197 Ų | 197 | 144.9 Ų | 144.9 | 86% | 0.857 | 78% | 0.775 | S | S | * | * | | | trans | -69.4 | 86.9 | 174.8 | -69.7 | -175.3 | 179.2 | -180 | 0 | 111.3 | M114 | K112-M114 PolarHBondContact O-N 2.97Å; K112-M114 VanDerWaalsContact O-N 3.14Å |
| 113 | S | 44.7 | Very low | 49 | Very low | 118 Ų | 118 | 142.2 Ų | 142.2 | 83% | 0.825 | 77% | 0.768 | S | S | * | * | | | trans | -64.6 | 111.8 | 172.7 | -169.5 | 0 | 0 | 0 | 0 | 110.3 | N111 | N111-S113 PolarHBondContact O-N 3.26Š|
| 114 | M | 57.7 | Low | 48 | Very low | 161 Ų | 161 | 147.6 Ų | 147.6 | 79% | 0.793 | 78% | 0.776 | S | S | * | * | P | Polyproline II helix | trans | -65 | 145.6 | 164.2 | -66.3 | -176.9 | 70.2 | 0 | 0 | 109.4 | K112 | K112-M114 PolarHBondContact O-N 2.97Å; K112-M114 VanDerWaalsContact O-N 3.14Å |
| 115 | P | 60.6 | Low | 47.8 | Very low | 109 Ų | 109 | 147.5 Ų | 147.5 | 71% | 0.708 | 77% | 0.773 | S | S | * | * | P | Polyproline II helix | trans | -67.8 | 148.4 | 173.6 | 29.3 | -34.4 | 0 | 0 | 0 | 110.3 | N117 | P115-N117 PolarHBondContact O-N 3.5Š|
| 116 | P | 55.9 | Low | 47.7 | Very low | 118 Ų | 118 | 147.1 Ų | 147.1 | 77% | 0.766 | 77% | 0.765 | S | S | * | * | P | Polyproline II helix | trans | -60.6 | 133.9 | 170.1 | 27.1 | -33.3 | 0 | 0 | 0 | 109.5 | Q118 | P116-Q118 PolarHBondContact O-N 3.32Š|
| 117 | N | 49.2 | Very low | 47.8 | Very low | 118 Ų | 118 | 142.5 Ų | 142.5 | 63% | 0.631 | 76% | 0.758 | S | S | * | * | P | Polyproline II helix | trans | -55.4 | 118.4 | -177.2 | 46.8 | -9 | 0 | 0 | 0 | 112.8 | P115 R119 | P115-N117 PolarHBondContact O-N 3.5Å; N117-R119 PolarHBondContact O-N 3.44Å |
| 118 | Q | 44.8 | Very low | 47.6 | Very low | 180 Ų | 180 | 141.7 Ų | 141.7 | 84% | 0.841 | 76% | 0.755 | S | S | * | * | | | trans | -61 | 97.6 | 162.7 | -72.5 | -177.4 | -11.3 | 0 | 0 | 108.9 | P116 H120 | P116-Q118 PolarHBondContact O-N 3.32Å; Q118-H120 VanDerWaalsContact C-N 3.32Å; Q118-H120 PolarHBondContact O-N 3.12Å |
| 119 | R | 55.6 | Low | 48.5 | Very low | 205 Ų | 205 | 138.3 Ų | 138.3 | 77% | 0.774 | 75% | 0.752 | S | S | * | * | | | trans | -75.8 | 89.6 | 171.8 | -75.9 | -172.4 | 171.1 | -168.8 | -3.7 | 108.7 | N117 L121 | N117-R119 PolarHBondContact O-N 3.44Å; R119-L121 PolarHBondContact O-N 2.94Å |
| 120 | H | 42.7 | Very low | 48.6 | Very low | 152 Ų | 152 | 140 Ų | 140 | 70% | 0.704 | 76% | 0.76 | S | S | * | * | | | trans | -65 | 94 | 179.8 | -150.4 | -97.9 | 0 | 0 | 0 | 110 | Q118 S122 | Q118-H120 VanDerWaalsContact C-N 3.32Å; Q118-H120 PolarHBondContact O-N 3.12Å; H120-S122 WeakPolarHBondContact ND1-CB 3.47Å; H120-S122 PolarHBondContact ND1-OG 2.88Å; H120-S122 PolarHBondContact O-N 3.12Å; H120-S122 PolarHBondContact O-OG 3.28Å |
| 121 | L | 44.9 | Very low | 48.4 | Very low | 177 Ų | 177 | 139 Ų | 139 | 93% | 0.927 | 77% | 0.765 | S | S | * | * | | | trans | -75.9 | 52.4 | 174.4 | -76.7 | 171.6 | 0 | 0 | 0 | 111.2 | R119 S123 | R119-L121 PolarHBondContact O-N 2.94Å; L121-S123 PolarHBondContact O-N 2.99Å |
| 122 | S | 42.6 | Very low | 48 | Very low | 73 Ų | 73 | 137.4 Ų | 137.4 | 51% | 0.51 | 77% | 0.765 | S | S | . | * | | | trans | -74.6 | 122.1 | 174.1 | 36.4 | 0 | 0 | 0 | 0 | 111.1 | H120 | H120-S122 WeakPolarHBondContact ND1-CB 3.47Å; H120-S122 PolarHBondContact ND1-OG 2.88Å; H120-S122 PolarHBondContact O-N 3.12Å; H120-S122 PolarHBondContact O-OG 3.28Å |
| 123 | S | 40.2 | Very low | 47.7 | Very low | 104 Ų | 104 | 133.1 Ų | 133.1 | 73% | 0.727 | 76% | 0.757 | S | S | * | * | | | trans | 74 | 66.9 | 154.6 | -46 | 0 | 0 | 0 | 0 | 117.9 | L121 | L121-S123 PolarHBondContact O-N 2.99Š|
| 124 | W | 39.6 | Very low | 47.2 | Very low | 236 Ų | 236 | 135.7 Ų | 135.7 | 89% | 0.894 | 76% | 0.757 | S | S | * | * | | | trans | -92.5 | 74.8 | 145.8 | -166.8 | -82.8 | 0 | 0 | 0 | 109.9 | I126 | W124-I126 PolarHBondContact O-N 3.28Š|
| 125 | T | 45 | Very low | 46.4 | Very low | 122 Ų | 122 | 136.5 Ų | 136.5 | 75% | 0.748 | 76% | 0.764 | S | S | * | * | | | trans | -75.7 | 107.5 | 172.7 | -54.9 | 0 | 0 | 0 | 0 | 108.7 | A127 | T125-A127 PolarHBondContact O-N 2.97Š|
| 126 | I | 60 | Low | 45.4 | Very low | 127 Ų | 127 | 134.3 Ų | 134.3 | 65% | 0.651 | 76% | 0.762 | S | S | * | * | | | trans | -60.5 | 120.9 | 171.3 | -62.6 | 176.4 | 0 | 0 | 0 | 108.1 | W124 Q128 | W124-I126 PolarHBondContact O-N 3.28Å; I126-Q128 PolarHBondContact O-N 3.2Å; I126-Q128 VanDerWaalsContact O-N 3.1Å |
| 127 | A | 45 | Very low | 44.8 | Very low | 87 Ų | 87 | 133.8 Ų | 133.8 | 72% | 0.719 | 77% | 0.767 | S | S | * | * | | | trans | -63.4 | 112.6 | -179.4 | 0 | 0 | 0 | 0 | 0 | 110.3 | T125 P129 | T125-A127 PolarHBondContact O-N 2.97Å; A127-P129 VanDerWaalsContact O-CD 3.32Å; A127-P129 WeakPolarHBondContact O-CD 3.38Å |
| 128 | Q | 48.7 | Very low | 44.4 | Very low | 171 Ų | 171 | 139.5 Ų | 139.5 | 80% | 0.799 | 78% | 0.78 | S | S | * | * | P | Polyproline II helix | trans | -63.4 | 121 | 170.5 | -68.8 | -77.3 | -73 | 0 | 0 | 109 | I126 A130 | I126-Q128 PolarHBondContact O-N 3.2Å; I126-Q128 VanDerWaalsContact O-N 3.1Å; Q128-A130 PolarHBondContact O-N 2.98Å |
| 129 | P | 59.3 | Low | 44.3 | Very low | 122 Ų | 122 | 136.6 Ų | 136.6 | 79% | 0.792 | 78% | 0.78 | S | S | * | * | P | Polyproline II helix | trans | -63 | 127.2 | 167.5 | -18.8 | 33.1 | 0 | 0 | 0 | 108.9 | A127 A131 | A127-P129 VanDerWaalsContact O-CD 3.32Å; A127-P129 WeakPolarHBondContact O-CD 3.38Å; P129-A131 PolarHBondContact O-N 3.28Å |
| 130 | A | 47.5 | Very low | 44 | Very low | 91 Ų | 91 | 132 Ų | 132 | 75% | 0.752 | 78% | 0.779 | S | S | * | * | P | Polyproline II helix | trans | -65.1 | 135.5 | -172.7 | 0 | 0 | 0 | 0 | 0 | 112 | Q128 S132 | Q128-A130 PolarHBondContact O-N 2.98Å; A130-S132 PolarHBondContact O-N 3.44Å |
| 131 | A | 38.2 | Very low | 44.2 | Very low | 104 Ų | 104 | 129.5 Ų | 129.5 | 86% | 0.86 | 78% | 0.778 | S | S | * | * | P | Polyproline II helix | trans | -68.4 | 124.6 | 163.4 | 0 | 0 | 0 | 0 | 0 | 109.2 | P129 | P129-A131 PolarHBondContact O-N 3.28Š|
| 132 | S | 39.1 | Very low | 44.4 | Very low | 113 Ų | 113 | 127.8 Ų | 127.8 | 79% | 0.79 | 77% | 0.769 | S | S | * | * | | | trans | -145.9 | 152.6 | 168.6 | -91.4 | 0 | 0 | 0 | 0 | 109.7 | A130 | A130-S132 PolarHBondContact O-N 3.44Š|
| 133 | P | 40.5 | Very low | 44.7 | Very low | 107 Ų | 107 | 130.8 Ų | 130.8 | 70% | 0.695 | 78% | 0.78 | S | S | * | * | | | trans | -114 | 177 | -141.1 | 41.7 | -35 | 0 | 0 | 0 | 114.9 | | |
| 134 | E | 35 | Very low | 44.9 | Very low | 173 Ų | 173 | 132.7 Ų | 132.7 | 81% | 0.808 | 78% | 0.777 | S | S | * | * | | | trans | 57.7 | 95.4 | 141.9 | -164.8 | 171.8 | -179.4 | 0 | 0 | 118.3 | | |
| 135 | N | 40 | Very low | 45.4 | Very low | 177 Ų | 177 | 130.8 Ų | 130.8 | 95% | 0.947 | 77% | 0.771 | S | S | * | * | | | trans | -119.5 | 60.6 | 158.5 | -100.5 | -50 | 0 | 0 | 0 | 110.4 | A137 | N135-A137 PolarHBondContact O-N 2.96Š|
| 136 | G | 38.9 | Very low | 45.1 | Very low | 64 Ų | 64 | 128.7 Ų | 128.7 | 66% | 0.66 | 77% | 0.774 | S | S | * | * | | | trans | -86.6 | 98.2 | 171.9 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 137 | A | 44.7 | Very low | 44.5 | Very low | 106 Ų | 106 | 131.2 Ų | 131.2 | 88% | 0.876 | 79% | 0.788 | S | S | * | * | | | trans | -65.6 | 134.5 | -177.8 | 0 | 0 | 0 | 0 | 0 | 112.4 | N135 | N135-A137 PolarHBondContact O-N 2.96Š|
| 138 | R | 39.8 | Very low | 44.7 | Very low | 238 Ų | 238 | 136.3 Ų | 136.3 | 90% | 0.898 | 79% | 0.794 | S | S | * | * | | | trans | -94.1 | 171.3 | -178.5 | -102.3 | 179.3 | 168.8 | 178.5 | -3.2 | 112.8 | | |
| 139 | S | 44 | Very low | 44.6 | Very low | 120 Ų | 120 | 132.3 Ų | 132.3 | 84% | 0.839 | 79% | 0.79 | S | S | * | * | | | trans | 80.9 | 144.7 | -179.9 | 78.6 | 0 | 0 | 0 | 0 | 114.8 | | |
| 140 | S | 48.2 | Very low | 44.2 | Very low | 109 Ų | 109 | 134.9 Ų | 134.9 | 76% | 0.762 | 79% | 0.793 | S | S | * | * | | | cis | -130.7 | 179.9 | 10.8 | 57.3 | 0 | 0 | 0 | 0 | 114.6 | | |
| 141 | S | 46 | Very low | 44.2 | Very low | 99 Ų | 99 | 136.3 Ų | 136.3 | 69% | 0.692 | 79% | 0.788 | S | S | * | * | | | trans | -45 | 162.8 | 173.6 | 52.2 | 0 | 0 | 0 | 0 | 115.6 | | |
| 142 | L | 50.1 | Low | 44.4 | Very low | 141 Ų | 141 | 139.4 Ų | 139.4 | 74% | 0.738 | 79% | 0.785 | S | S | * | * | | | cis | -160.7 | 150.5 | 39.6 | -163.8 | 117.4 | 0 | 0 | 0 | 113.7 | | |
| 143 | D | 48.6 | Very low | 44.6 | Very low | 136 Ų | 136 | 142.4 Ų | 142.4 | 73% | 0.727 | 79% | 0.786 | S | S | * | * | | | trans | 2.1 | 149.1 | 147.3 | -47 | -22.7 | 0 | 0 | 0 | 119.1 | | |
| 144 | E | 45.2 | Very low | 44.5 | Very low | 143 Ų | 143 | 142.9 Ų | 142.9 | 67% | 0.668 | 79% | 0.792 | S | S | * | * | | | cis | -164.8 | -170.4 | -4.4 | 174.9 | 175 | -152.4 | 0 | 0 | 107.1 | | |
| 145 | Y | 49.1 | Very low | 45.3 | Very low | 197 Ų | 197 | 142.7 Ų | 142.7 | 77% | 0.773 | 80% | 0.796 | S | S | * | * | | | trans | 72.7 | 87.6 | 168.1 | -55.7 | -80.1 | 0 | 0 | 0 | 117 | | |
| 146 | G | 40.1 | Very low | 45.3 | Very low | 78 Ų | 78 | 139.2 Ų | 139.2 | 80% | 0.804 | 79% | 0.785 | S | S | * | * | | | trans | -84.1 | 155 | 165.6 | 0 | 0 | 0 | 0 | 0 | 113.4 | | |
| 147 | L | 46.8 | Very low | 45.7 | Very low | 180 Ų | 180 | 144.6 Ų | 144.6 | 94% | 0.942 | 80% | 0.795 | S | S | * | * | | | trans | -128.3 | 158.4 | 165.4 | -144.5 | 79.5 | 0 | 0 | 0 | 111 | | |
| 148 | K | 48.9 | Very low | 45.7 | Very low | 194 Ų | 194 | 144.7 Ų | 144.7 | 84% | 0.843 | 79% | 0.787 | S | S | * | * | | | trans | -91.3 | 131.2 | -173.7 | -74 | -80.9 | -170.2 | 173.8 | 0 | 112.5 | | |
| 149 | A | 47 | Very low | 45.9 | Very low | 87 Ų | 87 | 142 Ų | 142 | 72% | 0.719 | 78% | 0.782 | S | S | * | * | | | trans | 53.3 | 176.3 | 132.6 | 0 | 0 | 0 | 0 | 0 | 120.8 | | |
| 150 | M | 50 | Low | 45.6 | Very low | 176 Ų | 176 | 142.9 Ų | 142.9 | 87% | 0.867 | 78% | 0.782 | S | S | * | * | | | trans | 75.3 | 140.5 | 177 | -54.6 | -163.6 | 78.9 | 0 | 0 | 115.9 | | |
| 151 | D | 47.8 | Very low | 45.5 | Very low | 120 Ų | 120 | 143.1 Ų | 143.1 | 64% | 0.642 | 78% | 0.781 | S | S | * | * | | | cis | -153.8 | 170.1 | -25.3 | -162.1 | 14.2 | 0 | 0 | 0 | 110.7 | | |
| 152 | Q | 43.3 | Very low | 45.3 | Very low | 169 Ų | 169 | 144.4 Ų | 144.4 | 79% | 0.79 | 79% | 0.79 | S | S | * | * | | | trans | -61.8 | 142.1 | -178.6 | -57.5 | 176.5 | -11.7 | 0 | 0 | 113.6 | | |
| 153 | H | 42.1 | Very low | 45 | Very low | 177 Ų | 177 | 142.4 Ų | 142.4 | 82% | 0.819 | 79% | 0.794 | S | S | * | * | | | trans | -157 | 96.5 | 147.4 | 28.8 | -75.8 | 0 | 0 | 0 | 110.4 | | |
| 154 | S | 39.3 | Very low | 44.7 | Very low | 117 Ų | 117 | 143 Ų | 143 | 82% | 0.818 | 80% | 0.797 | S | S | * | * | | | trans | -82.6 | 116.5 | -179.6 | -59.3 | 0 | 0 | 0 | 0 | 111.9 | | |
| 155 | L | 52 | Low | 44.4 | Very low | 169 Ų | 169 | 142.5 Ų | 142.5 | 89% | 0.885 | 81% | 0.806 | S | S | * | * | | | trans | -140.7 | 136.6 | 161.3 | -64.8 | 173 | 0 | 0 | 0 | 107.4 | | |
| 156 | S | 39.6 | Very low | 44.2 | Very low | 104 Ų | 104 | 140 Ų | 140 | 73% | 0.727 | 81% | 0.805 | S | S | * | * | | | cis | 180 | 102.2 | -10.8 | 176.6 | 0 | 0 | 0 | 0 | 103.1 | | |
| 157 | M | 48.1 | Very low | 44.5 | Very low | 176 Ų | 176 | 143 Ų | 143 | 87% | 0.867 | 80% | 0.798 | S | S | * | * | | | trans | -77.8 | 146.7 | 170 | -71.4 | -63.3 | -66.3 | 0 | 0 | 108.6 | | |
| 158 | P | 43.7 | Very low | 44.5 | Very low | 109 Ų | 109 | 138.9 Ų | 138.9 | 71% | 0.708 | 78% | 0.782 | S | S | * | * | | | | -149.8 | 176.2 | 104.8 | 38.6 | -23.2 | 0 | 0 | 0 | 116 | | |
| 159 | K | 43.1 | Very low | 45 | Very low | 180 Ų | 180 | 141.1 Ų | 141.1 | 78% | 0.783 | 79% | 0.785 | S | S | * | * | | | trans | 96.5 | 70 | 141.1 | -149.4 | 153.8 | -171 | 167.5 | 0 | 119.2 | | |
| 160 | T | 38.8 | Very low | 45.1 | Very low | 139 Ų | 139 | 143.8 Ų | 143.8 | 85% | 0.853 | 78% | 0.783 | S | S | * | * | | | trans | -64.6 | 146.7 | 141.7 | 35.3 | 0 | 0 | 0 | 0 | 111.3 | | |
| 161 | P | 45.7 | Very low | 44.7 | Very low | 114 Ų | 114 | 144.5 Ų | 144.5 | 74% | 0.74 | 78% | 0.781 | S | S | * | * | | | trans | -136.4 | 133.2 | 138.9 | 34.9 | -22.3 | 0 | 0 | 0 | 113.5 | | |
| 162 | S | 41.4 | Very low | 44.5 | Very low | 126 Ų | 126 | 143.9 Ų | 143.9 | 88% | 0.881 | 79% | 0.786 | S | S | * | * | | | trans | 10 | 117 | 154.3 | -171.5 | 0 | 0 | 0 | 0 | 119.6 | | |
| 163 | A | 44.2 | Very low | 44.1 | Very low | 100 Ų | 100 | 141.8 Ų | 141.8 | 83% | 0.826 | 79% | 0.79 | S | S | * | * | | | trans | -135.9 | 131.5 | 152.7 | 0 | 0 | 0 | 0 | 0 | 110.6 | | |
| 164 | L | 43.2 | Very low | 44.3 | Very low | 148 Ų | 148 | 141.2 Ų | 141.2 | 78% | 0.775 | 79% | 0.793 | S | S | * | * | | | trans | -32.9 | 137.5 | -174.3 | -66 | 154.3 | 0 | 0 | 0 | 118.1 | L166 | L164-L166 PolarHBondContact O-N 3.34Š|
| 165 | P | 38.9 | Very low | 44.3 | Very low | 132 Ų | 132 | 140 Ų | 140 | 86% | 0.857 | 79% | 0.789 | S | S | * | * | | | trans | -84.8 | 105.8 | 169.2 | 33.2 | -30.2 | 0 | 0 | 0 | 110.9 | | |
| 166 | L | 44.4 | Very low | 43.6 | Very low | 145 Ų | 145 | 143.4 Ų | 143.4 | 76% | 0.759 | 79% | 0.79 | S | S | * | * | | | trans | -152.9 | 68.2 | -172.1 | -131.1 | 170.4 | 0 | 0 | 0 | 115.6 | L164 | L164-L166 PolarHBondContact O-N 3.34Š|
| 167 | E | 45.3 | Very low | 43.8 | Very low | 141 Ų | 141 | 143.2 Ų | 143.2 | 66% | 0.659 | 79% | 0.787 | S | S | * | * | | | trans | -173.2 | 150.2 | 132 | -97.3 | -112.3 | 99.8 | 0 | 0 | 110 | H170 | E167-H170 IonicContact OE2-CD2 3.8Å; E167-H170 IonicContact OE2-CE1 3.59Å; E167-H170 IonicContact OE2-NE2 2.74Å; E167-H170 PolarHBondContact OE2-NE2 2.81Å |
| 168 | P | 48.3 | Very low | 43.3 | Very low | 93 Ų | 93 | 137.4 Ų | 137.4 | 60% | 0.604 | 77% | 0.772 | S | S | * | * | | | trans | -77.6 | 166.9 | 178 | 33.9 | -34.6 | 0 | 0 | 0 | 112.2 | H170 | P168-H170 PolarHBondContact O-CD2 3.11Å; P168-H170 PolarHBondContact O-N 3.12Å |
| 169 | W | 59.7 | Low | 42.9 | Very low | 241 Ų | 241 | 142.8 Ų | 142.8 | 91% | 0.913 | 79% | 0.785 | S | S | * | * | | | trans | -61.9 | 109.3 | 175.3 | -71.4 | 83.6 | 0 | 0 | 0 | 111.4 | F171 | W169-F171 PolarHBondContact O-N 3.34Š|
| 170 | H | 47.3 | Very low | 42.8 | Very low | 143 Ų | 143 | 140.9 Ų | 140.9 | 66% | 0.662 | 78% | 0.782 | S | S | * | * | | | trans | -66 | 92.7 | 175.1 | -82.4 | -100.6 | 0 | 0 | 0 | 111.1 | E167 P168 S172 | E167-H170 IonicContact OE2-CD2 3.8Å; E167-H170 IonicContact OE2-CE1 3.59Å; E167-H170 IonicContact OE2-NE2 2.74Å; E167-H170 PolarHBondContact OE2-NE2 2.81Å; P168-H170 PolarHBondContact O-CD2 3.11Å; P168-H170 PolarHBondContact O-N 3.12Å; H170-S172 PolarHBondContact O-N 3.47Å |
| 171 | F | 41.5 | Very low | 42.9 | Very low | 192 Ų | 192 | 138 Ų | 138 | 84% | 0.842 | 77% | 0.771 | S | S | * | * | | | trans | -70.8 | 96.8 | 166.1 | -94.4 | -89.8 | 0 | 0 | 0 | 109.8 | W169 S173 | W169-F171 PolarHBondContact O-N 3.34Å; F171-S173 PolarHBondContact O-N 2.89Å; F171-S173 VanDerWaalsContact O-N 3.09Å |
| 172 | S | 44.1 | Very low | 43 | Very low | 106 Ų | 106 | 138.8 Ų | 138.8 | 74% | 0.741 | 78% | 0.777 | S | S | * | * | | | trans | -52.7 | 114 | 175.5 | -63.9 | 0 | 0 | 0 | 0 | 111.4 | H170 L174 | H170-S172 PolarHBondContact O-N 3.47Å; S172-L174 PolarHBondContact O-N 2.92Å; S172-L174 VanDerWaalsContact O-N 3.08Å |
| 173 | S | 36.4 | Very low | 42.9 | Very low | 125 Ų | 125 | 137 Ų | 137 | 87% | 0.874 | 77% | 0.77 | S | S | * | * | | | trans | -67.4 | 104.5 | 179.8 | -69 | 0 | 0 | 0 | 0 | 111.6 | F171 | F171-S173 PolarHBondContact O-N 2.89Å; F171-S173 VanDerWaalsContact O-N 3.09Å |
| 174 | L | 44.4 | Very low | 42.6 | Very low | 166 Ų | 166 | 141.8 Ų | 141.8 | 87% | 0.869 | 77% | 0.768 | S | S | * | * | P | Polyproline II helix | trans | -86.9 | 136.1 | 160 | -96.5 | 70.7 | 0 | 0 | 0 | 110.3 | S172 | S172-L174 PolarHBondContact O-N 2.92Å; S172-L174 VanDerWaalsContact O-N 3.08Å |
| 175 | A | 39.7 | Very low | 42.3 | Very low | 91 Ų | 91 | 144.2 Ų | 144.2 | 75% | 0.752 | 77% | 0.772 | S | S | * | * | P | Polyproline II helix | trans | -47.7 | 147.6 | -166.4 | 0 | 0 | 0 | 0 | 0 | 116.8 | P177 | A175-P177 VanDerWaalsContact O-CD 3.25Å; A175-P177 WeakPolarHBondContact O-CD 3.48Å |
| 176 | R | 38.2 | Very low | 42.4 | Very low | 240 Ų | 240 | 143 Ų | 143 | 91% | 0.906 | 76% | 0.764 | S | S | * | * | P | Polyproline II helix | trans | -47.1 | 121.6 | 170.2 | -67.5 | 163.7 | 62.8 | -153.9 | 4.1 | 112.6 | | |
| 177 | P | 43.5 | Very low | 42.3 | Very low | 101 Ų | 101 | 142.1 Ų | 142.1 | 66% | 0.656 | 77% | 0.765 | S | S | * | * | P | Polyproline II helix | trans | -81.5 | 128.3 | 144.4 | -3.1 | 23.6 | 0 | 0 | 0 | 108.1 | A175 I180 | A175-P177 VanDerWaalsContact O-CD 3.25Å; A175-P177 WeakPolarHBondContact O-CD 3.48Å; P177-I180 HydrophobicContact CB-CD1 3.91Å; P177-I180 HydrophobicContact CB-CG1 4.35Å |
| 178 | G | 36.5 | Very low | 41.9 | Very low | 53 Ų | 53 | 144.6 Ų | 144.6 | 55% | 0.546 | 77% | 0.774 | S | S | . | * | P | Polyproline II helix | trans | -77.1 | 144.4 | 167 | 0 | 0 | 0 | 0 | 0 | 110.8 | I180 | G178-I180 PolarHBondContact O-N 3.4Š|
| 179 | F | 35.3 | Very low | 41.7 | Very low | 223 Ų | 223 | 146.1 Ų | 146.1 | 98% | 0.978 | 78% | 0.784 | S | S | * | * | | | trans | 33.5 | 68.4 | 162.5 | -71.7 | -86.9 | 0 | 0 | 0 | 116.6 | | |
| 180 | I | 43 | Very low | 40.8 | Very low | 140 Ų | 140 | 142.1 Ų | 142.1 | 72% | 0.718 | 78% | 0.78 | S | S | * | * | | | trans | -84.9 | 114 | 162.7 | -61.4 | -178.5 | 0 | 0 | 0 | 107.8 | P177 G178 | P177-I180 HydrophobicContact CB-CD1 3.91Å; P177-I180 HydrophobicContact CB-CG1 4.35Å; G178-I180 PolarHBondContact O-N 3.4Å |
| 181 | A | 40.3 | Very low | 40.6 | Very low | 77 Ų | 77 | 145 Ų | 145 | 64% | 0.636 | 79% | 0.786 | S | S | * | * | | | trans | -66.2 | 159.4 | 175.6 | 0 | 0 | 0 | 0 | 0 | 111.4 | A183 | A181-A183 PolarHBondContact O-N 2.95Š|
| 182 | P | 46.9 | Very low | 40.4 | Very low | 132 Ų | 132 | 144.4 Ų | 144.4 | 86% | 0.857 | 79% | 0.785 | S | S | * | * | | | trans | -57.8 | 111.6 | -176 | -25.3 | 35.3 | 0 | 0 | 0 | 112.7 | | |
| 183 | A | 40 | Very low | 40.4 | Very low | 89 Ų | 89 | 147.3 Ų | 147.3 | 74% | 0.736 | 79% | 0.791 | S | S | * | * | | | trans | -71.8 | 142.6 | 172.5 | 0 | 0 | 0 | 0 | 0 | 110.6 | A181 | A181-A183 PolarHBondContact O-N 2.95Š|
| 184 | Y | 37.3 | Very low | 40.5 | Very low | 199 Ų | 199 | 147.6 Ų | 147.6 | 78% | 0.78 | 79% | 0.788 | S | S | * | * | | | trans | -63.6 | 141.7 | -176 | -97 | -115.8 | 0 | 0 | 0 | 113.7 | P186 | Y184-P186 HydrophobicContact CD1-CB 4.39Å; Y184-P186 HydrophobicContact CD1-CG 4.42Å |
| 185 | F | 38.2 | Very low | 40.7 | Very low | 199 Ų | 199 | 145.1 Ų | 145.1 | 87% | 0.873 | 78% | 0.782 | S | S | * | * | | | trans | -132.9 | 110.3 | 139.3 | -79.3 | -73.5 | 0 | 0 | 0 | 109.3 | | |
| 186 | P | 40.7 | Very low | 40.9 | Very low | 106 Ų | 106 | 147.8 Ų | 147.8 | 69% | 0.688 | 78% | 0.778 | S | S | * | * | | | trans | -88.3 | 108.4 | 178.4 | 32.6 | -29.2 | 0 | 0 | 0 | 110.5 | Y184 | Y184-P186 HydrophobicContact CD1-CB 4.39Å; Y184-P186 HydrophobicContact CD1-CG 4.42Å |
| 187 | V | 40.9 | Very low | 41.2 | Very low | 128 Ų | 128 | 141.8 Ų | 141.8 | 78% | 0.776 | 77% | 0.769 | S | S | * | * | | | trans | -127.2 | 145.2 | 170.4 | -176 | 0 | 0 | 0 | 0 | 109.2 | | |
| 188 | F | 38.6 | Very low | 41.2 | Very low | 192 Ų | 192 | 145.2 Ų | 145.2 | 84% | 0.842 | 77% | 0.769 | S | S | * | * | | | trans | -58 | 143.3 | -158.6 | -62 | -93.7 | 0 | 0 | 0 | 115.8 | D190 | F188-D190 PolarHBondContact O-N 2.71Š|
| 189 | P | 43.7 | Very low | 41.4 | Very low | 125 Ų | 125 | 152 Ų | 152 | 81% | 0.812 | 78% | 0.779 | S | S | * | * | | | trans | -83.6 | 78 | 178.4 | 35.1 | -35.3 | 0 | 0 | 0 | 111.3 | | |
| 190 | D | 41.2 | Very low | 42 | Very low | 158 Ų | 158 | 147 Ų | 147 | 85% | 0.845 | 77% | 0.766 | S | S | * | * | | | trans | -81.8 | 136.7 | 168.8 | -131.6 | -22.5 | 0 | 0 | 0 | 111.8 | F188 | F188-D190 PolarHBondContact O-N 2.71Š|
| 191 | R | 42.5 | Very low | 42 | Very low | 204 Ų | 204 | 148 Ų | 148 | 77% | 0.77 | 77% | 0.765 | S | S | * | * | S | Bend | trans | -76.7 | 147.3 | -149.2 | -55.6 | 170.3 | 173.4 | -175.9 | -3.8 | 114.4 | | |
| 192 | H | 37.1 | Very low | 42.2 | Very low | 179 Ų | 179 | 149.2 Ų | 149.2 | 83% | 0.829 | 77% | 0.767 | S | S | * | * | S | Bend | trans | 74.9 | 31.8 | 155.8 | -58.2 | -61.7 | 0 | 0 | 0 | 120.3 | | |
| 193 | L | 44 | Very low | 41.8 | Very low | 167 Ų | 167 | 149.9 Ų | 149.9 | 87% | 0.874 | 76% | 0.763 | S | S | * | * | | | trans | -126.9 | 110.8 | 156.9 | -69.8 | 174.6 | 0 | 0 | 0 | 111 | | |
| 194 | T | 39.2 | Very low | 42 | Very low | 131 Ų | 131 | 156.6 Ų | 156.6 | 80% | 0.804 | 77% | 0.77 | S | S | * | * | | | trans | -78.1 | 123.6 | 172.6 | 41.4 | 0 | 0 | 0 | 0 | 110.3 | E196 | T194-E196 PolarHBondContact O-N 3.26Š|
| 195 | P | 47 | Very low | 42.1 | Very low | 114 Ų | 114 | 155.8 Ų | 155.8 | 74% | 0.74 | 77% | 0.773 | S | S | * | * | | | trans | -68.7 | 119.7 | 173.8 | -18.1 | 31.9 | 0 | 0 | 0 | 111 | V197 | P195-V197 HydrophobicContact CB-CG2 4.23Å; P195-V197 PolarHBondContact O-N 3.38Å |
| 196 | E | 45.3 | Very low | 42.4 | Very low | 146 Ų | 146 | 153.8 Ų | 153.8 | 68% | 0.682 | 77% | 0.77 | S | S | * | * | | | trans | -74.4 | 87.6 | 170.5 | -66.2 | -163.6 | 150.3 | 0 | 0 | 110.2 | T194 Y198 | T194-E196 PolarHBondContact O-N 3.26Å; E196-Y198 VanDerWaalsContact C-N 3.34Å; E196-Y198 HydrophobicContact CB-CD2 4.04Å; E196-Y198 HydrophobicContact CB-CE2 3.56Å; E196-Y198 HydrophobicContact CG-CE2 4.41Å; E196-Y198 WeakPolarHBondContact O-CD2 3.37Å; E196-Y198 PolarHBondContact O-N 2.94Å; E196-Y198 WeakPolarHBondContact OE2-CE2 3.33Å; E196-Y198 PolarHBondContact OE2-OH 3.32Å |
| 197 | V | 45 | Very low | 42.1 | Very low | 115 Ų | 115 | 153.4 Ų | 153.4 | 70% | 0.697 | 77% | 0.766 | S | S | * | * | | | trans | -80.1 | 81.1 | 178.3 | -174 | 0 | 0 | 0 | 0 | 110.2 | P195 R199 | P195-V197 HydrophobicContact CB-CG2 4.23Å; P195-V197 PolarHBondContact O-N 3.38Å; V197-R199 PolarHBondContact O-N 3.44Å |
| 198 | Y | 42.7 | Very low | 42.4 | Very low | 172 Ų | 172 | 153.1 Ų | 153.1 | 68% | 0.675 | 77% | 0.767 | S | S | * | * | | | trans | -64.2 | 97.3 | 172.9 | -71.4 | -83.4 | 0 | 0 | 0 | 111.4 | E196 V200 | E196-Y198 VanDerWaalsContact C-N 3.34Å; E196-Y198 HydrophobicContact CB-CD2 4.04Å; E196-Y198 HydrophobicContact CB-CE2 3.56Å; E196-Y198 HydrophobicContact CG-CE2 4.41Å; E196-Y198 WeakPolarHBondContact O-CD2 3.37Å; E196-Y198 PolarHBondContact O-N 2.94Å; E196-Y198 WeakPolarHBondContact OE2-CE2 3.33Å; E196-Y198 PolarHBondContact OE2-OH 3.32Å; Y198-V200 VanDerWaalsContact C-N 3.31Å; Y198-V200 PolarHBondContact O-N 2.88Å |
| 199 | R | 41.3 | Very low | 42.4 | Very low | 197 Ų | 197 | 149.3 Ų | 149.3 | 74% | 0.743 | 75% | 0.751 | S | S | * | * | | | trans | -74.2 | 86.4 | 163.4 | -72.8 | -172.1 | 177.8 | -85.6 | -0.3 | 109.4 | V197 F201 | V197-R199 PolarHBondContact O-N 3.44Å; R199-F201 VanDerWaalsContact C-N 3.35Å; R199-F201 HydrophobicContact CB-CD2 4.35Å; R199-F201 HydrophobicContact CB-CE2 4.01Å; R199-F201 WeakPolarHBondContact O-CD2 3.46Å; R199-F201 PolarHBondContact O-N 3.42Å |
| 200 | V | 47.9 | Very low | 42.1 | Very low | 118 Ų | 118 | 149 Ų | 149 | 72% | 0.715 | 75% | 0.747 | S | S | * | * | | | trans | -68.1 | 94.6 | 169.6 | -176.8 | 0 | 0 | 0 | 0 | 108.6 | Y198 | Y198-V200 VanDerWaalsContact C-N 3.31Å; Y198-V200 PolarHBondContact O-N 2.88Å |
| 201 | F | 41.7 | Very low | 42 | Very low | 159 Ų | 159 | 150 Ų | 150 | 70% | 0.697 | 74% | 0.74 | S | S | * | * | | | trans | -75 | 128.5 | 159.8 | -69.4 | -87 | 0 | 0 | 0 | 108.1 | R199 | R199-F201 VanDerWaalsContact C-N 3.35Å; R199-F201 HydrophobicContact CB-CD2 4.35Å; R199-F201 HydrophobicContact CB-CE2 4.01Å; R199-F201 WeakPolarHBondContact O-CD2 3.46Å; R199-F201 PolarHBondContact O-N 3.42Å |
| 202 | P | 44.9 | Very low | 42 | Very low | 103 Ų | 103 | 147.3 Ų | 147.3 | 67% | 0.669 | 74% | 0.736 | S | S | * | * | S | Bend | trans | -62 | 154.2 | 159.5 | 29.4 | -33 | 0 | 0 | 0 | 109.3 | | |
| 203 | D | 38.6 | Very low | 42.1 | Very low | 146 Ų | 146 | 145 Ų | 145 | 78% | 0.781 | 73% | 0.734 | S | S | * | * | S | Bend | trans | 63.2 | 54.7 | 167.2 | -50.3 | -29.9 | 0 | 0 | 0 | 118 | | |
| 204 | R | 44.7 | Very low | 42 | Very low | 231 Ų | 231 | 145.1 Ų | 145.1 | 87% | 0.872 | 73% | 0.728 | S | S | * | * | S | Bend | trans | -160.4 | 157 | 139.9 | -97.9 | 128.5 | -151.3 | -113.6 | 2 | 112.9 | L206 | R204-L206 PolarHBondContact O-N 2.96Š|
| 205 | H | 40.1 | Very low | 42.2 | Very low | 182 Ų | 182 | 143.9 Ų | 143.9 | 84% | 0.843 | 72% | 0.722 | S | S | * | * | | | trans | -59.9 | 116.1 | -175.6 | -60.4 | -87.1 | 0 | 0 | 0 | 112.1 | T207 | H205-T207 VanDerWaalsContact C-N 3.35Å; H205-T207 PolarHBondContact O-N 3.14Å |
| 206 | L | 42.8 | Very low | 41.8 | Very low | 156 Ų | 156 | 146.2 Ų | 146.2 | 82% | 0.817 | 73% | 0.729 | S | S | * | * | | | trans | -76.5 | 80.9 | 176.6 | -72.1 | 167.4 | 0 | 0 | 0 | 111.4 | R204 | R204-L206 PolarHBondContact O-N 2.96Š|
| 207 | T | 35.2 | Very low | 41.7 | Very low | 99 Ų | 99 | 149 Ų | 149 | 61% | 0.607 | 73% | 0.733 | S | S | * | * | | | trans | -65.1 | 130.2 | 148.6 | 40 | 0 | 0 | 0 | 0 | 108.4 | H205 E209 | H205-T207 VanDerWaalsContact C-N 3.35Å; H205-T207 PolarHBondContact O-N 3.14Å; T207-E209 PolarHBondContact O-N 3.11Å |
| 208 | P | 46.7 | Very low | 41.3 | Very low | 121 Ų | 121 | 152.9 Ų | 152.9 | 79% | 0.786 | 74% | 0.743 | S | S | * | * | | | trans | -74.7 | 77.1 | 179.2 | 30.6 | -34.8 | 0 | 0 | 0 | 110.6 | V210 | P208-V210 PolarHBondContact O-N 2.82Š|
| 209 | E | 39.9 | Very low | 41.6 | Very low | 112 Ų | 112 | 151.5 Ų | 151.5 | 52% | 0.523 | 75% | 0.746 | S | S | . | * | | | trans | -74.3 | 103.4 | 170.9 | -66.7 | -163.9 | 146 | 0 | 0 | 109.2 | T207 Y211 | T207-E209 PolarHBondContact O-N 3.11Å; E209-Y211 VanDerWaalsContact C-N 3.33Å; E209-Y211 HydrophobicContact CB-CD2 3.93Å; E209-Y211 HydrophobicContact CB-CE2 3.46Å; E209-Y211 VanDerWaalsContact CB-CE2 3.46Å; E209-Y211 HydrophobicContact CG-CE2 4.42Å; E209-Y211 VanDerWaalsContact O-CD2 3.26Å; E209-Y211 WeakPolarHBondContact O-CD2 3.48Å; E209-Y211 PolarHBondContact O-N 2.94Å; E209-Y211 VanDerWaalsContact OE2-CE2 3.29Å; E209-Y211 WeakPolarHBondContact OE2-CE2 3.47Å; E209-Y211 VanDerWaalsContact OE2-CZ 3.3Å; E209-Y211 PolarHBondContact OE2-OH 3.13Å |
| 210 | V | 36.6 | Very low | 41.5 | Very low | 119 Ų | 119 | 148.2 Ų | 148.2 | 72% | 0.721 | 75% | 0.749 | S | S | * | * | | | trans | -74.6 | 87.1 | 176.1 | -178.4 | 0 | 0 | 0 | 0 | 109.1 | P208 H212 | P208-V210 PolarHBondContact O-N 2.82Å; V210-H212 PolarHBondContact O-N 3.17Å |
| 211 | Y | 39.8 | Very low | 41.6 | Very low | 178 Ų | 178 | 147.9 Ų | 147.9 | 70% | 0.698 | 75% | 0.749 | S | S | * | * | | | trans | -69.5 | 97.7 | 174.1 | -78.2 | -87.9 | 0 | 0 | 0 | 110.7 | E209 V213 | E209-Y211 VanDerWaalsContact C-N 3.33Å; E209-Y211 HydrophobicContact CB-CD2 3.93Å; E209-Y211 HydrophobicContact CB-CE2 3.46Å; E209-Y211 VanDerWaalsContact CB-CE2 3.46Å; E209-Y211 HydrophobicContact CG-CE2 4.42Å; E209-Y211 VanDerWaalsContact O-CD2 3.26Å; E209-Y211 WeakPolarHBondContact O-CD2 3.48Å; E209-Y211 PolarHBondContact O-N 2.94Å; E209-Y211 VanDerWaalsContact OE2-CE2 3.29Å; E209-Y211 WeakPolarHBondContact OE2-CE2 3.47Å; E209-Y211 VanDerWaalsContact OE2-CZ 3.3Å; E209-Y211 PolarHBondContact OE2-OH 3.13Å; Y211-V213 PolarHBondContact O-N 3.25Å |
| 212 | H | 41.3 | Very low | 41.5 | Very low | 148 Ų | 148 | 147.9 Ų | 147.9 | 69% | 0.685 | 75% | 0.751 | S | S | * | * | | | trans | -66 | 94.6 | 165.9 | -81.8 | -64.6 | 0 | 0 | 0 | 110.2 | V210 F214 | V210-H212 PolarHBondContact O-N 3.17Å; H212-F214 VanDerWaalsContact C-N 3.35Å; H212-F214 HydrophobicContact CB-CD2 4.32Å; H212-F214 HydrophobicContact CB-CE2 3.99Å; H212-F214 WeakPolarHBondContact O-CD2 3.4Å; H212-F214 PolarHBondContact O-N 2.91Å |
| 213 | V | 39.6 | Very low | 41.5 | Very low | 131 Ų | 131 | 148.7 Ų | 148.7 | 79% | 0.794 | 75% | 0.754 | S | S | * | * | | | trans | -71.3 | 91.4 | 170 | -177.8 | 0 | 0 | 0 | 0 | 108.7 | Y211 | Y211-V213 PolarHBondContact O-N 3.25Š|
| 214 | F | 41 | Very low | 41.6 | Very low | 170 Ų | 170 | 149.1 Ų | 149.1 | 75% | 0.746 | 75% | 0.746 | S | S | * | * | | | trans | -67.8 | 125.6 | 166.1 | -73 | -88.4 | 0 | 0 | 0 | 109.3 | H212 | H212-F214 VanDerWaalsContact C-N 3.35Å; H212-F214 HydrophobicContact CB-CD2 4.32Å; H212-F214 HydrophobicContact CB-CE2 3.99Å; H212-F214 WeakPolarHBondContact O-CD2 3.4Å; H212-F214 PolarHBondContact O-N 2.91Å |
| 215 | P | 43.9 | Very low | 42.1 | Very low | 104 Ų | 104 | 144.7 Ų | 144.7 | 68% | 0.675 | 75% | 0.747 | S | S | * | * | S | Bend | trans | -63.7 | 153.4 | 162.8 | 28.6 | -32.9 | 0 | 0 | 0 | 110.1 | | |
| 216 | D | 39.6 | Very low | 42.9 | Very low | 164 Ų | 164 | 140.5 Ų | 140.5 | 88% | 0.877 | 73% | 0.731 | S | S | * | * | S | Bend | trans | 64.2 | 40.4 | 164.8 | -51.3 | -22.9 | 0 | 0 | 0 | 117.9 | | |
| 217 | R | 42.1 | Very low | 43.4 | Very low | 203 Ų | 203 | 136.5 Ų | 136.5 | 77% | 0.766 | 73% | 0.727 | S | S | * | * | | | trans | -134.5 | 118.6 | 152.3 | -64.8 | -167.6 | -178.3 | -141.7 | -1.6 | 112.6 | L219 | R217-L219 VanDerWaalsContact C-N 3.32Å; R217-L219 HydrophobicContact CB-CD1 4.43Å; R217-L219 HydrophobicContact CB-CG 4.08Å; R217-L219 PolarHBondContact O-N 2.96Å |
| 218 | H | 37.3 | Very low | 44.4 | Very low | 198 Ų | 198 | 140.1 Ų | 140.1 | 92% | 0.917 | 73% | 0.729 | S | S | * | * | | | trans | -69.9 | 88.3 | 165.3 | -75.1 | -87.6 | 0 | 0 | 0 | 109.7 | | |
| 219 | L | 48.7 | Very low | 44.5 | Very low | 142 Ų | 142 | 140.6 Ų | 140.6 | 74% | 0.743 | 73% | 0.734 | S | S | * | * | | | trans | -105.7 | 96.1 | 169.7 | -63.4 | 179 | 0 | 0 | 0 | 108.7 | R217 | R217-L219 VanDerWaalsContact C-N 3.32Å; R217-L219 HydrophobicContact CB-CD1 4.43Å; R217-L219 HydrophobicContact CB-CG 4.08Å; R217-L219 PolarHBondContact O-N 2.96Å |
| 220 | T | 40.4 | Very low | 45.2 | Very low | 129 Ų | 129 | 138 Ų | 138 | 79% | 0.791 | 74% | 0.737 | S | S | * | * | | | trans | -54.9 | 127.9 | 161.8 | 30 | 0 | 0 | 0 | 0 | 108.9 | E222 | T220-E222 PolarHBondContact O-N 2.8Š|
| 221 | P | 50 | Low | 46.3 | Very low | 110 Ų | 110 | 137.1 Ų | 137.1 | 71% | 0.714 | 73% | 0.734 | S | S | * | * | | | trans | -58.1 | 121.5 | 168.4 | -21.4 | 32.9 | 0 | 0 | 0 | 108.8 | V223 | P221-V223 HydrophobicContact CB-CG2 4.4Å; P221-V223 PolarHBondContact O-N 2.66Å |
| 222 | E | 39.2 | Very low | 47.1 | Very low | 159 Ų | 159 | 134.9 Ų | 134.9 | 74% | 0.743 | 73% | 0.733 | S | S | * | * | | | trans | -75.1 | 84.8 | 174.7 | -168.3 | 174.5 | -119.3 | 0 | 0 | 108.6 | T220 Y224 | T220-E222 PolarHBondContact O-N 2.8Å; E222-Y224 VanDerWaalsContact C-N 3.35Å; E222-Y224 HydrophobicContact CG-CD2 4.42Å; E222-Y224 HydrophobicContact CG-CE2 4.27Å; E222-Y224 PolarHBondContact O-N 2.92Å; E222-Y224 WeakPolarHBondContact OE2-CE2 3.49Å |
| 223 | V | 45.2 | Very low | 47.9 | Very low | 121 Ų | 121 | 134.4 Ų | 134.4 | 73% | 0.733 | 73% | 0.732 | S | S | * | * | | | trans | -70.8 | 93.6 | 176.2 | -178.8 | 0 | 0 | 0 | 0 | 108.2 | P221 | P221-V223 HydrophobicContact CB-CG2 4.4Å; P221-V223 PolarHBondContact O-N 2.66Å |
| 224 | Y | 40.4 | Very low | 48.6 | Very low | 155 Ų | 155 | 135.2 Ų | 135.2 | 61% | 0.608 | 73% | 0.726 | S | S | * | * | | | trans | -52.9 | 135.1 | 163.5 | -86.6 | -107.2 | 0 | 0 | 0 | 108.8 | E222 D226 G227 | E222-Y224 VanDerWaalsContact C-N 3.35Å; E222-Y224 HydrophobicContact CG-CD2 4.42Å; E222-Y224 HydrophobicContact CG-CE2 4.27Å; E222-Y224 PolarHBondContact O-N 2.92Å; E222-Y224 WeakPolarHBondContact OE2-CE2 3.49Å; Y224-D226 PolarHBondContact O-N 3.27Å; Y224-G227 PolarHBondContact O-N 2.94Å |
| 225 | P | 53.7 | Low | 49.3 | Very low | 138 Ų | 138 | 132.2 Ų | 132.2 | 90% | 0.896 | 72% | 0.718 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67.6 | 6.6 | -176.2 | 28.6 | -36.4 | 0 | 0 | 0 | 114.4 | | |
| 226 | D | 56.8 | Low | 50 | Low | 94 Ų | 94 | 132.2 Ų | 132.2 | 50% | 0.503 | 72% | 0.715 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -108.3 | 6.7 | -175.7 | -158.8 | -0.2 | 0 | 0 | 0 | 112.1 | Y224 R228 | Y224-D226 PolarHBondContact O-N 3.27Å; D226-R228 PolarHBondContact O-N 3.31Å; D226-R228 IonicContact OD1-CZ 2.76Å; D226-R228 IonicContact OD1-NH1 3.37Å; D226-R228 PolarHBondContact OD1-NH1 2.93Å; D226-R228 IonicContact OD1-NH2 3.19Å; D226-R228 IonicContact OD2-CZ 3.34Å; D226-R228 IonicContact OD2-NH1 3.46Å; D226-R228 PolarHBondContact OD2-NH1 2.76Å; D226-R228 IonicContact OD2-NH2 3.28Å; D226-R228 PolarHBondContact OD2-NH2 3.37Å |
| 227 | G | 54.7 | Low | 50.9 | Low | 71 Ų | 71 | 129.9 Ų | 129.9 | 73% | 0.732 | 70% | 0.699 | S | S | * | * | | | trans | 66.2 | 0.2 | 166.2 | 0 | 0 | 0 | 0 | 0 | 117.6 | Y224 | Y224-G227 PolarHBondContact O-N 2.94Š|
| 228 | R | 55.5 | Low | 51.5 | Low | 176 Ų | 176 | 126.6 Ų | 126.6 | 66% | 0.664 | 69% | 0.692 | S | S | * | * | | | trans | -96.5 | 115.8 | 179.9 | -65.1 | -169.3 | -59.6 | -73.6 | -2.3 | 111.4 | D226 G230 | D226-R228 PolarHBondContact O-N 3.31Å; D226-R228 IonicContact OD1-CZ 2.76Å; D226-R228 IonicContact OD1-NH1 3.37Å; D226-R228 PolarHBondContact OD1-NH1 2.93Å; D226-R228 IonicContact OD1-NH2 3.19Å; D226-R228 IonicContact OD2-CZ 3.34Å; D226-R228 IonicContact OD2-NH1 3.46Å; D226-R228 PolarHBondContact OD2-NH1 2.76Å; D226-R228 IonicContact OD2-NH2 3.28Å; D226-R228 PolarHBondContact OD2-NH2 3.37Å; R228-G230 PolarHBondContact O-N 2.98Å |
| 229 | C | 49.1 | Very low | 52.2 | Low | 130 Ų | 130 | 123.1 Ų | 123.1 | 88% | 0.878 | 68% | 0.681 | S | S | * | * | P | Polyproline II helix | trans | -62.6 | 118.2 | 165.8 | -61 | 0 | 0 | 0 | 0 | 109.6 | | |
| 230 | G | 54.9 | Low | 52.4 | Low | 58 Ų | 58 | 124.9 Ų | 124.9 | 60% | 0.598 | 68% | 0.678 | S | S | * | * | P | Polyproline II helix | trans | -68.3 | 142.7 | 176 | 0 | 0 | 0 | 0 | 0 | 111.8 | R228 L232 | R228-G230 PolarHBondContact O-N 2.98Å; G230-L232 PolarHBondContact O-N 2.86Å |
| 231 | P | 58.6 | Low | 53 | Low | 101 Ų | 101 | 127.3 Ų | 127.3 | 66% | 0.656 | 67% | 0.674 | S | S | * | * | P | Polyproline II helix | trans | -59.2 | 136.4 | 176 | -24 | 34.1 | 0 | 0 | 0 | 112.2 | Q233 | P231-Q233 HydrophobicContact CB-CG 4.19Å; P231-Q233 PolarHBondContact O-N 3.19Å |
| 232 | L | 58.2 | Low | 53.3 | Low | 130 Ų | 130 | 129.8 Ų | 129.8 | 68% | 0.681 | 68% | 0.675 | S | S | * | * | G | 310 helix | trans | -66.7 | 14.2 | -178.1 | -62.6 | 174.8 | 0 | 0 | 0 | 115.1 | G230 H234 L235 | G230-L232 PolarHBondContact O-N 2.86Å; L232-H234 VanDerWaalsContact C-N 3.25Å; L232-H234 PolarHBondContact O-N 2.71Å; L232-L235 WeakPolarHBondContact O-CB 3.2Å; L232-L235 PolarHBondContact O-N 3Å; L232-L235 VanDerWaalsContact O-N 3.11Å |
| 233 | Q | 57.5 | Low | 53.6 | Low | 139 Ų | 139 | 128.6 Ų | 128.6 | 65% | 0.65 | 67% | 0.674 | S | S | * | * | G | 310 helix | trans | -63.8 | -26.3 | -174.7 | -66.3 | -172.3 | -8 | 0 | 0 | 113.6 | P231 | P231-Q233 HydrophobicContact CB-CG 4.19Å; P231-Q233 PolarHBondContact O-N 3.19Å |
| 234 | H | 54.3 | Low | 53.8 | Low | 148 Ų | 148 | 129.4 Ų | 129.4 | 69% | 0.685 | 67% | 0.67 | S | S | * | * | G | 310 helix | trans | -67.5 | -35.4 | 174.2 | -63.1 | 154.2 | 0 | 0 | 0 | 112.8 | L232 V236 Q237 Q238 | L232-H234 VanDerWaalsContact C-N 3.25Å; L232-H234 PolarHBondContact O-N 2.71Å; H234-V236 PolarHBondContact O-N 3.12Å; H234-Q237 PolarHBondContact O-N 2.97Å; H234-Q238 PolarHBondContact O-N 2.83Å |
| 235 | L | 54.6 | Low | 54.2 | Low | 107 Ų | 107 | 126.4 Ų | 126.4 | 56% | 0.56 | 67% | 0.669 | S | S | * | * | H | α-helix | trans | -64.9 | -44.1 | -175.9 | -170 | 58.4 | 0 | 0 | 0 | 111.5 | L232 Q237 Q238 | L232-L235 WeakPolarHBondContact O-CB 3.2Å; L232-L235 PolarHBondContact O-N 3Å; L232-L235 VanDerWaalsContact O-N 3.11Å; L235-Q237 PolarHBondContact O-N 3.44Å; L235-Q238 PolarHBondContact O-N 3.28Å |
| 236 | V | 58.2 | Low | 54.2 | Low | 103 Ų | 103 | 123.9 Ų | 123.9 | 62% | 0.624 | 65% | 0.648 | S | S | * | * | H | α-helix | trans | -68.9 | -4.4 | -178.9 | -172.1 | 0 | 0 | 0 | 0 | 113.4 | H234 R240 | H234-V236 PolarHBondContact O-N 3.12Å; V236-R240 PolarHBondContact O-NH2 2.69Å; V236-R240 VanDerWaalsContact O-NH2 3.08Å |
| 237 | Q | 59.4 | Low | 53.7 | Low | 115 Ų | 115 | 125.6 Ų | 125.6 | 54% | 0.537 | 65% | 0.653 | S | S | . | * | H | α-helix | trans | -108.3 | -24.1 | 178.6 | -63.4 | -177.4 | 14 | 0 | 0 | 113.2 | H234 L235 | H234-Q237 PolarHBondContact O-N 2.97Å; L235-Q237 PolarHBondContact O-N 3.44Å |
| 238 | Q | 55.7 | Low | 53.2 | Low | 134 Ų | 134 | 124.8 Ų | 124.8 | 63% | 0.626 | 63% | 0.634 | S | S | * | * | H | α-helix | trans | -73.8 | -40.2 | -176.4 | -74.4 | -173.8 | -17.7 | 0 | 0 | 113.9 | H234 L235 R240 Y241 | H234-Q238 PolarHBondContact O-N 2.83Å; L235-Q238 PolarHBondContact O-N 3.28Å; Q238-R240 PolarHBondContact O-N 2.98Å; Q238-Y241 PolarHBondContact O-N 3.35Å |
| 239 | D | 50.7 | Low | 52.8 | Low | 126 Ų | 126 | 121.3 Ų | 121.3 | 67% | 0.674 | 64% | 0.643 | S | S | * | * | G | 310 helix | trans | -59.6 | -23.4 | -176.8 | -78.1 | -32 | 0 | 0 | 0 | 114.5 | | |
| 240 | R | 54.1 | Low | 53.1 | Low | 179 Ų | 179 | 119 Ų | 119 | 68% | 0.675 | 63% | 0.634 | S | S | * | * | G | 310 helix | trans | -84 | -4.2 | -175.5 | -77.5 | -176.3 | -77.9 | 153.8 | -4.3 | 115.1 | V236 Q238 | V236-R240 PolarHBondContact O-NH2 2.69Å; V236-R240 VanDerWaalsContact O-NH2 3.08Å; Q238-R240 PolarHBondContact O-N 2.98Å |
| 241 | Y | 52 | Low | 53 | Low | 180 Ų | 180 | 126.1 Ų | 126.1 | 71% | 0.706 | 64% | 0.643 | S | S | * | * | G | 310 helix | trans | -121.3 | 11.6 | -174 | -80 | -75.8 | 0 | 0 | 0 | 115.5 | Q238 | Q238-Y241 PolarHBondContact O-N 3.35Š|
| 242 | Q | 56.6 | Low | 52.6 | Low | 161 Ų | 161 | 127.5 Ų | 127.5 | 75% | 0.752 | 64% | 0.64 | S | S | * | * | S | Bend | trans | -119.2 | 7.4 | -175.1 | -68.1 | -63.8 | -59.5 | 0 | 0 | 115.1 | | |
| 243 | N | 45.1 | Very low | 52 | Low | 135 Ų | 135 | 128.8 Ų | 128.8 | 72% | 0.722 | 65% | 0.648 | S | S | * | * | | | trans | -129.6 | 77 | -172.3 | -70.9 | -73.2 | 0 | 0 | 0 | 113.1 | | |
| 244 | H | 49.2 | Very low | 51.1 | Low | 137 Ų | 137 | 128.2 Ų | 128.2 | 63% | 0.634 | 66% | 0.658 | S | S | * | * | | | trans | -153.4 | 112.6 | 159.2 | 20.7 | -84.3 | 0 | 0 | 0 | 109.6 | | |
| 245 | P | 49.5 | Very low | 50.8 | Low | 93 Ų | 93 | 126.9 Ų | 126.9 | 60% | 0.604 | 67% | 0.665 | S | S | * | * | | | trans | -80.6 | 165.4 | 179.9 | -9.7 | 27 | 0 | 0 | 0 | 113.6 | Y272 | P245-Y272 HydrophobicContact CB-CD1 4.41Å; P245-Y272 HydrophobicContact CB-CD2 3.52Å; P245-Y272 HydrophobicContact CB-CE1 4.31Å; P245-Y272 HydrophobicContact CB-CE2 3.42Å; P245-Y272 VanDerWaalsContact CB-CE2 3.42Å; P245-Y272 HydrophobicContact CB-CG 4.06Å; P245-Y272 HydrophobicContact CG-CE2 4.05Å |
| 246 | L | 53.3 | Low | 50.5 | Low | 84 Ų | 84 | 127.8 Ų | 127.8 | 44% | 0.44 | 68% | 0.677 | S | S | . | * | | | trans | -120 | -175.1 | -176.6 | -75.8 | 36.8 | 0 | 0 | 0 | 109.4 | P270 P271 Y272 | L246-P270 HydrophobicContact CD2-CB 3.59Å; L246-P270 HydrophobicContact CG-CB 4.47Å; L246-P271 HydrophobicContact CB-CB 3.84Å; L246-Y272 WeakPolarHBondContact O-CB 3.15Å; L246-Y272 WeakPolarHBondContact O-CD2 3.31Å |
| 247 | E | 46.4 | Very low | 50.3 | Low | 131 Ų | 131 | 127.1 Ų | 127.1 | 61% | 0.612 | 68% | 0.683 | S | S | * | * | | | trans | -143.1 | 136.7 | 173.8 | -80.8 | -60.2 | 157.1 | 0 | 0 | 113.4 | P271 P273 | E247-P271 VanDerWaalsContact O-CB 3.28Å; E247-P271 WeakPolarHBondContact O-CB 3.32Å; E247-P271 WeakPolarHBondContact O-CG 3.42Å; E247-P273 VanDerWaalsContact OE1-CB 3.31Å; E247-P273 WeakPolarHBondContact OE1-CB 3.31Å; E247-P273 WeakPolarHBondContact OE2-CB 3.3Å; E247-P273 WeakPolarHBondContact OE2-CG 3.18Å |
| 248 | P | 44.2 | Very low | 50.1 | Low | 53 Ų | 53 | 131.1 Ų | 131.1 | 34% | 0.344 | 70% | 0.698 | S | S | . | * | | | trans | -120 | 115.5 | 178.3 | 31 | -13.7 | 0 | 0 | 0 | 114.7 | P271 Y272 P273 | P248-P271 HydrophobicContact CB-CB 3.6Å; P248-P271 HydrophobicContact CB-CG 3.67Å; P248-P271 HydrophobicContact CG-CB 3.78Å; P248-P271 HydrophobicContact CG-CG 4.41Å; P248-Y272 VanDerWaalsContact CG-O 3.26Å; P248-Y272 WeakPolarHBondContact CG-O 3.5Å; P248-P273 HydrophobicContact CG-CG 4.28Å |
| 249 | A | 47.4 | Very low | 49.9 | Very low | 103 Ų | 103 | 132.3 Ų | 132.3 | 85% | 0.851 | 71% | 0.707 | S | S | * | * | | | trans | -163.9 | 156.1 | 146 | 0 | 0 | 0 | 0 | 0 | 109.9 | | |
| 250 | A | 54.3 | Low | 50.1 | Low | 82 Ų | 82 | 130.7 Ų | 130.7 | 68% | 0.678 | 71% | 0.712 | S | S | * | * | | | cis | -178.8 | 137.3 | -34.8 | 0 | 0 | 0 | 0 | 0 | 105.7 | | |
| 251 | R | 54.5 | Low | 49.8 | Very low | 208 Ų | 208 | 126.1 Ų | 126.1 | 79% | 0.785 | 72% | 0.72 | S | S | * | * | | | trans | 68.4 | 152.9 | 175.8 | -45 | 176.8 | 69.7 | -166.3 | -8 | 113.3 | | |
| 252 | E | 48.6 | Very low | 49.5 | Very low | 129 Ų | 129 | 122.7 Ų | 122.7 | 60% | 0.603 | 72% | 0.722 | S | S | * | * | | | cis | -160 | -178.9 | -13.3 | -122.4 | 152 | -137.9 | 0 | 0 | 110.2 | | |
| 253 | N | 47.6 | Very low | 49.3 | Very low | 158 Ų | 158 | 121.8 Ų | 121.8 | 85% | 0.845 | 73% | 0.728 | S | S | * | * | | | trans | 79.9 | 107.3 | 170.5 | -56 | -44 | 0 | 0 | 0 | 118 | | |
| 254 | C | 38.1 | Very low | 49.4 | Very low | 126 Ų | 126 | 118.6 Ų | 118.6 | 85% | 0.851 | 73% | 0.727 | S | S | * | * | | | trans | -94.8 | 151.9 | 169.7 | -51.3 | 0 | 0 | 0 | 0 | 111.3 | | |
| 255 | S | 46.5 | Very low | 49.5 | Very low | 121 Ų | 121 | 117.6 Ų | 117.6 | 85% | 0.846 | 74% | 0.735 | S | S | * | * | | | trans | -137.2 | 104.6 | 156.7 | 54.7 | 0 | 0 | 0 | 0 | 110.3 | | |
| 256 | P | 49.8 | Very low | 49.4 | Very low | 125 Ų | 125 | 119.8 Ų | 119.8 | 81% | 0.812 | 74% | 0.741 | S | S | * | * | | | trans | -96.4 | 134.5 | -174.9 | 34.5 | -31.7 | 0 | 0 | 0 | 112.6 | | |
| 257 | A | 52.9 | Low | 49.2 | Very low | 89 Ų | 89 | 122.5 Ų | 122.5 | 74% | 0.736 | 75% | 0.753 | S | S | * | * | | | trans | -150.8 | 115.8 | 165.9 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 258 | K | 56.2 | Low | 49.3 | Very low | 200 Ų | 200 | 122.6 Ų | 122.6 | 87% | 0.87 | 76% | 0.758 | S | S | * | * | | | trans | 60 | 127.3 | 136.7 | -65.1 | -173.2 | -179.6 | -176.3 | 0 | 117.2 | | |
| 259 | I | 50.7 | Low | 49.6 | Very low | 158 Ų | 158 | 127.2 Ų | 127.2 | 81% | 0.81 | 78% | 0.779 | S | S | * | * | | | cis | -150.9 | 143.4 | 22.9 | -62.7 | -175.1 | 0 | 0 | 0 | 112 | | |
| 260 | A | 54.8 | Low | 49.2 | Very low | 93 Ų | 93 | 126.5 Ų | 126.5 | 77% | 0.769 | 77% | 0.766 | S | S | * | * | | | trans | 35.2 | 123.4 | 155.6 | 0 | 0 | 0 | 0 | 0 | 124.3 | | |
| 261 | G | 49.2 | Very low | 48.9 | Very low | 82 Ų | 82 | 125.6 Ų | 125.6 | 85% | 0.845 | 75% | 0.753 | S | S | * | * | | | trans | 90.1 | 143.1 | 137.2 | 0 | 0 | 0 | 0 | 0 | 118.2 | | |
| 262 | S | 44.2 | Very low | 48.3 | Very low | 108 Ų | 108 | 122.7 Ų | 122.7 | 76% | 0.755 | 74% | 0.743 | S | S | * | * | | | cis | -161 | 133.6 | -15.3 | -170.9 | 0 | 0 | 0 | 0 | 111.7 | | |
| 263 | T | 54.3 | Low | 48.3 | Very low | 142 Ų | 142 | 119.1 Ų | 119.1 | 87% | 0.871 | 73% | 0.731 | S | S | * | * | | | trans | 64.7 | 117.4 | 156.9 | -48.2 | 0 | 0 | 0 | 0 | 120.3 | | |
| 264 | G | 46 | Very low | 48.3 | Very low | 69 Ų | 69 | 117 Ų | 117 | 71% | 0.711 | 72% | 0.724 | S | S | * | * | | | trans | 105.6 | 97.7 | 169.3 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 265 | S | 50.6 | Low | 48.7 | Very low | 115 Ų | 115 | 120.2 Ų | 120.2 | 80% | 0.804 | 73% | 0.726 | S | S | * | * | | | | 61.2 | 123.6 | 69.3 | -151 | 0 | 0 | 0 | 0 | 112.4 | | |
| 266 | L | 48 | Very low | 48.8 | Very low | 139 Ų | 139 | 124 Ų | 124 | 73% | 0.728 | 72% | 0.723 | S | S | * | * | | | cis | -155.6 | 131.4 | 26.4 | -175.3 | 73.6 | 0 | 0 | 0 | 112.8 | | |
| 267 | M | 50.2 | Low | 49.3 | Very low | 141 Ų | 141 | 127.7 Ų | 127.7 | 70% | 0.695 | 73% | 0.726 | S | S | * | * | | | trans | 40 | 120.8 | 152.8 | -49.6 | -47.2 | 168.7 | 0 | 0 | 121.3 | | |
| 268 | N | 47 | Very low | 50 | Low | 133 Ų | 133 | 131 Ų | 131 | 71% | 0.711 | 72% | 0.724 | S | S | * | * | | | | 67.3 | 149.8 | 86.4 | -57.6 | -23.7 | 0 | 0 | 0 | 115.9 | | |
| 269 | L | 50.2 | Low | 50.6 | Low | 150 Ų | 150 | 130.5 Ų | 130.5 | 79% | 0.785 | 72% | 0.722 | S | S | * | * | | | cis | -165.8 | 169.9 | -17.6 | -100.4 | 175 | 0 | 0 | 0 | 106.4 | | |
| 270 | P | 40.1 | Very low | 51 | Low | 88 Ų | 88 | 129.5 Ų | 129.5 | 57% | 0.571 | 72% | 0.717 | S | S | * | * | | | trans | -79.3 | -71.6 | -164.4 | -2.3 | 15 | 0 | 0 | 0 | 122.4 | L246 | L246-P270 HydrophobicContact CD2-CB 3.59Å; L246-P270 HydrophobicContact CG-CB 4.47Å |
| 271 | P | 48.3 | Very low | 50.9 | Low | 64 Ų | 64 | 130.5 Ų | 130.5 | 42% | 0.416 | 72% | 0.717 | S | S | . | * | | | | -99 | -164.6 | -123.9 | -2.9 | 22.2 | 0 | 0 | 0 | 121.8 | L246 E247 P248 | L246-P271 HydrophobicContact CB-CB 3.84Å; E247-P271 VanDerWaalsContact O-CB 3.28Å; E247-P271 WeakPolarHBondContact O-CB 3.32Å; E247-P271 WeakPolarHBondContact O-CG 3.42Å; P248-P271 HydrophobicContact CB-CB 3.6Å; P248-P271 HydrophobicContact CB-CG 3.67Å; P248-P271 HydrophobicContact CG-CB 3.78Å; P248-P271 HydrophobicContact CG-CG 4.41Å |
| 272 | Y | 40.7 | Very low | 50.9 | Low | 146 Ų | 146 | 131.7 Ų | 131.7 | 57% | 0.573 | 72% | 0.719 | S | S | * | * | | | trans | -95.4 | -133.4 | -161.6 | -156.8 | 34.6 | 0 | 0 | 0 | 113.4 | P245 L246 P248 | P245-Y272 HydrophobicContact CB-CD1 4.41Å; P245-Y272 HydrophobicContact CB-CD2 3.52Å; P245-Y272 HydrophobicContact CB-CE1 4.31Å; P245-Y272 HydrophobicContact CB-CE2 3.42Å; P245-Y272 VanDerWaalsContact CB-CE2 3.42Å; P245-Y272 HydrophobicContact CB-CG 4.06Å; P245-Y272 HydrophobicContact CG-CE2 4.05Å; L246-Y272 WeakPolarHBondContact O-CB 3.15Å; L246-Y272 WeakPolarHBondContact O-CD2 3.31Å; P248-Y272 VanDerWaalsContact CG-O 3.26Å; P248-Y272 WeakPolarHBondContact CG-O 3.5Å |
| 273 | P | 48.7 | Very low | 51.2 | Low | 54 Ų | 54 | 138 Ų | 138 | 35% | 0.351 | 73% | 0.726 | S | S | . | * | | | cis | -139.9 | -168.9 | -7.7 | 45 | -23.4 | 0 | 0 | 0 | 118.6 | E247 P248 | E247-P273 VanDerWaalsContact OE1-CB 3.31Å; E247-P273 WeakPolarHBondContact OE1-CB 3.31Å; E247-P273 WeakPolarHBondContact OE2-CB 3.3Å; E247-P273 WeakPolarHBondContact OE2-CG 3.18Å; P248-P273 HydrophobicContact CG-CG 4.28Å |
| 274 | V | 47.7 | Very low | 50.5 | Low | 114 Ų | 114 | 135.1 Ų | 135.1 | 69% | 0.691 | 72% | 0.724 | S | S | * | * | | | trans | 62.9 | 152.4 | 164.2 | -68.2 | 0 | 0 | 0 | 0 | 123.1 | | |
| 275 | H | 45.8 | Very low | 50.6 | Low | 193 Ų | 193 | 136.3 Ų | 136.3 | 89% | 0.894 | 73% | 0.728 | S | S | * | * | | | trans | -50.9 | 142.4 | -175.7 | -65.1 | -91.4 | 0 | 0 | 0 | 117.1 | | |
| 276 | Y | 49.1 | Very low | 50.3 | Low | 201 Ų | 201 | 135.4 Ų | 135.4 | 79% | 0.788 | 73% | 0.727 | S | S | * | * | | | trans | -129.2 | 128 | 151.7 | 64.3 | -94.8 | 0 | 0 | 0 | 112 | K278 | Y276-K278 HydrophobicContact CD2-CB 4.03Å; Y276-K278 HydrophobicContact CE2-CB 4.23Å; Y276-K278 PolarHBondContact O-N 2.6Å |
| 277 | K | 59.9 | Low | 50.1 | Low | 203 Ų | 203 | 135 Ų | 135 | 88% | 0.883 | 74% | 0.736 | S | S | * | * | | | trans | -97 | 77.3 | 179.4 | -169.7 | 173.8 | -175.9 | 171.9 | 0 | 110.5 | K279 | K277-K279 PolarHBondContact O-N 3.48Š|
| 278 | K | 67.8 | Low | 50.3 | Low | 159 Ų | 159 | 132.5 Ų | 132.5 | 69% | 0.691 | 74% | 0.737 | S | S | * | * | | | trans | -69.1 | 100.5 | -174.6 | -166.2 | 172.6 | -175.4 | 176 | 0 | 112 | Y276 I280 | Y276-K278 HydrophobicContact CD2-CB 4.03Å; Y276-K278 HydrophobicContact CE2-CB 4.23Å; Y276-K278 PolarHBondContact O-N 2.6Å; K278-I280 HydrophobicContact CD-CG1 4.38Å; K278-I280 HydrophobicContact CG-CG1 4.09Å |
| 279 | K | 70.1 | Confident | 50.4 | Low | 188 Ų | 188 | 131.5 Ų | 131.5 | 82% | 0.817 | 74% | 0.741 | S | S | * | * | | | trans | -73.1 | 133.3 | 157.7 | -70.5 | -175.1 | 177.4 | -177.7 | 0 | 108.5 | K277 | K277-K279 PolarHBondContact O-N 3.48Š|
| 280 | I | 58.4 | Low | 50.7 | Low | 137 Ų | 137 | 131 Ų | 131 | 70% | 0.703 | 74% | 0.739 | S | S | * | * | | | trans | -111.5 | 111.8 | 169.3 | -59 | 178.9 | 0 | 0 | 0 | 107.3 | K278 | K278-I280 HydrophobicContact CD-CG1 4.38Å; K278-I280 HydrophobicContact CG-CG1 4.09Å |
| 281 | C | 52.2 | Low | 51.4 | Low | 115 Ų | 115 | 133.7 Ų | 133.7 | 78% | 0.777 | 75% | 0.748 | S | S | * | * | | | trans | -95.5 | 123.1 | 167.3 | -67 | 0 | 0 | 0 | 0 | 108.1 | R283 | C281-R283 PolarHBondContact O-N 3.5Š|
| 282 | A | 50 | Low | 51.6 | Low | 106 Ų | 106 | 138.6 Ų | 138.6 | 88% | 0.876 | 77% | 0.771 | S | S | * | * | | | trans | -69 | 121.9 | 172.6 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 283 | R | 49 | Very low | 52.2 | Low | 241 Ų | 241 | 139.1 Ų | 139.1 | 91% | 0.909 | 78% | 0.778 | S | S | * | * | | | trans | -116.5 | 94.3 | 175.8 | -172.1 | -177 | -174.7 | -146.4 | 0.6 | 109.1 | C281 | C281-R283 PolarHBondContact O-N 3.5Š|
| 284 | G | 41.1 | Very low | 52.4 | Low | 81 Ų | 81 | 146.7 Ų | 146.7 | 84% | 0.835 | 80% | 0.8 | S | S | * | * | | | trans | -83.8 | 120.3 | 175.9 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 285 | A | 46.8 | Very low | 52.7 | Low | 95 Ų | 95 | 145.6 Ų | 145.6 | 79% | 0.785 | 80% | 0.797 | S | S | * | * | | | trans | -177.9 | 143.3 | 163.1 | 0 | 0 | 0 | 0 | 0 | 107.6 | | |
| 286 | A | 45.9 | Very low | 53 | Low | 96 Ų | 96 | 142 Ų | 142 | 79% | 0.793 | 79% | 0.791 | S | S | * | * | | | cis | -152.7 | 158.2 | -18.6 | 0 | 0 | 0 | 0 | 0 | 107.4 | | |
| 287 | S | 43.6 | Very low | 53.1 | Low | 131 Ų | 131 | 137.8 Ų | 137.8 | 92% | 0.916 | 79% | 0.791 | S | S | * | * | | | trans | -73 | 150.3 | 175.3 | 38.3 | 0 | 0 | 0 | 0 | 111.8 | | |
| 288 | A | 54.6 | Low | 52.9 | Low | 87 Ų | 87 | 133 Ų | 133 | 72% | 0.719 | 78% | 0.781 | S | S | * | * | | | trans | -144.9 | 126.7 | -178 | 0 | 0 | 0 | 0 | 0 | 112.7 | | |
| 289 | S | 47.8 | Very low | 52.4 | Low | 113 Ų | 113 | 134.1 Ų | 134.1 | 79% | 0.79 | 79% | 0.786 | S | S | * | * | | | trans | 72.4 | 148.6 | 149.7 | 108.8 | 0 | 0 | 0 | 0 | 115.8 | | |
| 290 | L | 56.9 | Low | 51.7 | Low | 140 Ų | 140 | 136.1 Ų | 136.1 | 73% | 0.733 | 79% | 0.788 | S | S | * | * | | | cis | -143.9 | 155.3 | 0.6 | -101.3 | 151.8 | 0 | 0 | 0 | 109.7 | | |
| 291 | D | 55 | Low | 51.8 | Low | 144 Ų | 144 | 140.9 Ų | 140.9 | 77% | 0.77 | 80% | 0.797 | S | S | * | * | | | trans | 16.4 | 131 | 147.4 | -48.9 | -10.1 | 0 | 0 | 0 | 121.2 | | |
| 292 | D | 52.3 | Low | 52.1 | Low | 166 Ų | 166 | 145.4 Ų | 145.4 | 89% | 0.888 | 80% | 0.798 | S | S | * | * | | | | -141.7 | 156.2 | 100.9 | -161.7 | 9.8 | 0 | 0 | 0 | 109.7 | | |
| 293 | E | 52.9 | Low | 52.7 | Low | 158 Ų | 158 | 146.6 Ų | 146.6 | 74% | 0.738 | 79% | 0.789 | S | S | * | * | | | trans | -113.4 | 172.1 | -173.5 | -145.5 | -79.8 | 102.2 | 0 | 0 | 110.8 | | |
| 294 | R | 52.5 | Low | 53.4 | Low | 213 Ų | 213 | 139 Ų | 139 | 80% | 0.804 | 78% | 0.779 | S | S | * | * | | | trans | 132.2 | 104 | 141.8 | -164 | 168.1 | -169.6 | 153.8 | 4.5 | 116.1 | | |
| 295 | S | 54.2 | Low | 54.4 | Low | 90 Ų | 90 | 145.6 Ų | 145.6 | 63% | 0.629 | 78% | 0.78 | S | S | * | * | | | trans | 71.4 | 102.2 | 144.1 | -59.5 | 0 | 0 | 0 | 0 | 120.4 | | |
| 296 | P | 52.2 | Low | 54.9 | Low | 119 Ų | 119 | 150.4 Ų | 150.4 | 77% | 0.773 | 78% | 0.779 | S | S | * | * | | | trans | -91.5 | 177.9 | 156.5 | 37.4 | -33.7 | 0 | 0 | 0 | 112.5 | | |
| 297 | S | 52.4 | Low | 55.7 | Low | 111 Ų | 111 | 159.2 Ų | 159.2 | 78% | 0.776 | 79% | 0.793 | S | S | * | * | | | trans | 100.8 | 158.6 | 163.3 | -53.8 | 0 | 0 | 0 | 0 | 117.8 | | |
| 298 | P | 54.6 | Low | 56.3 | Low | 103 Ų | 103 | 160.6 Ų | 160.6 | 67% | 0.669 | 79% | 0.787 | S | S | * | * | | | cis | -145.8 | -169.1 | -42.3 | 42.2 | -25.6 | 0 | 0 | 0 | 114.8 | | |
| 299 | K | 57.3 | Low | 56.4 | Low | 183 Ų | 183 | 164.5 Ų | 164.5 | 80% | 0.796 | 79% | 0.791 | S | S | * | * | | | trans | 72.6 | 103.1 | 151.5 | -75.3 | 171.9 | -176.1 | 171.9 | 0 | 119.6 | | |
| 300 | R | 55.3 | Low | 56.8 | Low | 229 Ų | 229 | 167.3 Ų | 167.3 | 86% | 0.864 | 79% | 0.791 | S | S | * | * | | | | 40.6 | 112.9 | 114.1 | -63.6 | 171 | 64.8 | 114 | -4.5 | 117.7 | | |
| 301 | R | 62.3 | Low | 56.8 | Low | 237 Ų | 237 | 168.9 Ų | 168.9 | 89% | 0.894 | 79% | 0.794 | S | S | * | * | | | trans | -144.8 | 142.9 | 133.8 | -131.4 | 171.8 | 171.2 | 154.5 | -2.7 | 111 | | |
| 302 | R | 57 | Low | 57 | Low | 211 Ų | 211 | 170.5 Ų | 170.5 | 80% | 0.796 | 80% | 0.796 | S | S | * | * | | | trans | -92.2 | 172.3 | 158.7 | -62.2 | 175.1 | -174 | 164 | -1.9 | 107 | | |
| 303 | D | 63.7 | Low | 57.3 | Low | 130 Ų | 130 | 170.8 Ų | 170.8 | 70% | 0.695 | 79% | 0.79 | S | S | * | * | | | | 148.3 | 117.9 | 128.5 | -68.1 | -23.8 | 0 | 0 | 0 | 112 | | |
| 304 | A | 63.9 | Low | 57.6 | Low | 83 Ų | 83 | 171.7 Ų | 171.7 | 69% | 0.686 | 79% | 0.793 | S | S | * | * | | | trans | 59.3 | 165.8 | 173.6 | 0 | 0 | 0 | 0 | 0 | 116 | | |
| 305 | Y | 60.7 | Low | 58 | Low | 218 Ų | 218 | 168.5 Ų | 168.5 | 86% | 0.855 | 79% | 0.793 | S | S | * | * | | | cis | -143.6 | 155.9 | 16 | -77.7 | -90 | 0 | 0 | 0 | 109.4 | | |
| 306 | Y | 58.6 | Low | 58.3 | Low | 196 Ų | 196 | 175.1 Ų | 175.1 | 77% | 0.769 | 81% | 0.806 | S | S | * | * | | | cis | -152.5 | -52.6 | -11.7 | -177.1 | -107.7 | 0 | 0 | 0 | 113.1 | | |
| 307 | Y | 61.4 | Low | 58.8 | Low | 281 Ų | 281 | 180.2 Ų | 180.2 | 100% | 1.102 | 81% | 0.809 | S | S | * | * | | | trans | -148.5 | 0 | 179.6 | -109.2 | -94.5 | 0 | 0 | 0 | 109.6 | | |