| Site | Residue | pLDDT | pLDDT confidence | pLDDT10 | pLDDT10 confidence | SASA | SASA [Ų] | SASA10 | SASA10 [Ų] | RSA | RSA unformatted | RSA10 | RSA10 unformatted | Surface | Surface10 (not used) | Disorder (not used) | Disorder | Sec. str. | Secondary structure | Isomer | Phi (φ) | Psi (ψ) | Omega (ω) | Chi 1 (χ1) | Chi 2 (χ2) | Chi 3 (χ3) | Chi 4 (χ4) | Chi 5 (χ5) | Tau (τ) | Contacts (colored by PAE) | Contact details |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | M | 55.1 | Low | 81.9 | Confident | 173 Ų | 173 | 101.2 Ų | 101.2 | 85% | 0.852 | 53% | 0.526 | S | S | * | . | 0 | 119.5 | 0 | -76.5 | -177.4 | 173.7 | 0 | 0 | 107 | N22 | M1-N22 PolarHBondContact N-OD1 2.74Š| |||
| 2 | D | 75.5 | Confident | 82.3 | Confident | 122 Ų | 122 | 96 Ų | 96 | 65% | 0.652 | 52% | 0.515 | S | S | * | . | trans | -116.2 | 120.2 | 174.9 | -60.2 | -75 | 0 | 0 | 0 | 106.5 | F19 E20 Q21 | D2-F19 WeakPolarHBondContact CA-O 3.38Å; D2-E20 WeakPolarHBondContact OD1-CA 3.34Å; D2-Q21 PolarHBondContact OD1-N 3.38Å | ||
| 3 | G | 83.2 | Confident | 82.7 | Confident | 26 Ų | 26 | 92.7 Ų | 92.7 | 27% | 0.268 | 49% | 0.492 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | 143.8 | 178.1 | -173.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | G5 Q18 F19 | G3-G5 PolarHBondContact O-N 2.73Å; G3-Q18 VanDerWaalsContact C-NE2 3.31Å; G3-F19 PolarHBondContact N-O 2.77Å; G3-F19 PolarHBondContact O-N 3.32Å |
| 4 | L | 85.6 | Confident | 83.3 | Confident | 144 Ų | 144 | 89.1 Ų | 89.1 | 75% | 0.754 | 47% | 0.472 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -68.3 | 112.2 | 170.2 | -76.6 | 162.6 | 0 | 0 | 0 | 109.2 | ||
| 5 | G | 87.7 | Confident | 83.6 | Confident | 21 Ų | 21 | 83.5 Ų | 83.5 | 22% | 0.216 | 44% | 0.443 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.3 | 148.7 | 173.8 | 0 | 0 | 0 | 0 | 0 | 110.6 | G3 K16 A17 | G3-G5 PolarHBondContact O-N 2.73Å; G5-K16 WeakPolarHBondContact O-CA 3.45Å; G5-A17 PolarHBondContact N-O 3.22Å; G5-A17 PolarHBondContact O-N 3.14Å; G5-A17 VanDerWaalsContact O-N 3.09Å |
| 6 | I | 89.6 | Confident | 84 | Confident | 85 Ų | 85 | 82.9 Ų | 82.9 | 44% | 0.436 | 44% | 0.435 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.2 | 123.9 | 174.9 | -51.9 | -178.4 | 0 | 0 | 0 | 107.9 | Y8 I14 L15 K16 | I6-Y8 HydrophobicContact CB-CE2 4.16Å; I6-Y8 HydrophobicContact CG2-CD2 4.27Å; I6-Y8 HydrophobicContact CG2-CE1 4.23Å; I6-Y8 HydrophobicContact CG2-CE2 3.62Å; I6-I14 HydrophobicContact CG2-CG2 3.42Å; I6-I14 VanDerWaalsContact CG2-CG2 3.42Å; I6-L15 CarbonylContact C-O 3.5Å; I6-L15 VanDerWaalsContact CA-O 3.27Å; I6-L15 WeakPolarHBondContact CA-O 3.47Å; I6-K16 HydrophobicContact CD1-CD 4.5Å; I6-K16 HydrophobicContact CD1-CG 4.5Å; I6-K16 HydrophobicContact CG1-CG 4.12Å; I6-K16 HydrophobicContact CG2-CG 4.2Å |
| 7 | Y | 84.9 | Confident | 84.2 | Confident | 111 Ų | 111 | 78.1 Ų | 78.1 | 44% | 0.435 | 41% | 0.41 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -109 | 132.4 | 175.3 | -167.8 | -89.5 | 0 | 0 | 0 | 109.7 | W9 I14 L15 | Y7-W9 AromaticContact CD1-CD1 4Å; Y7-W9 AromaticContact CD1-CD2 3.69Å; Y7-W9 HydrophobicContact CD1-CD2 3.69Å; Y7-W9 AromaticContact CD1-CE2 3.53Å; Y7-W9 HydrophobicContact CD1-CE3 4.29Å; Y7-W9 AromaticContact CD1-CG 3.96Å; Y7-W9 HydrophobicContact CD1-CG 3.96Å; Y7-W9 HydrophobicContact CD1-CZ2 4.05Å; Y7-W9 AromaticContact CD1-NE1 3.68Å; Y7-W9 AromaticContact CE1-CD1 3.48Å; Y7-W9 VanDerWaalsContact CE1-CD1 3.48Å; Y7-W9 AromaticContact CE1-CD2 4Å; Y7-W9 HydrophobicContact CE1-CD2 4Å; Y7-W9 AromaticContact CE1-CE2 3.76Å; Y7-W9 AromaticContact CE1-CG 3.8Å; Y7-W9 HydrophobicContact CE1-CG 3.8Å; Y7-W9 AromaticContact CE1-NE1 3.38Å; Y7-I14 CarbonylContact O-C 3.56Å; Y7-I14 WeakPolarHBondContact O-CA 3.4Å; Y7-L15 PolarHBondContact N-O 2.82Å; Y7-L15 PolarHBondContact O-N 3.39Å |
| 8 | Y | 86.5 | Confident | 84.3 | Confident | 156 Ų | 156 | 77.3 Ų | 77.3 | 61% | 0.612 | 40% | 0.404 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -110.2 | 116.5 | 179 | -61.1 | -94.1 | 0 | 0 | 0 | 108.4 | I6 I14 | I6-Y8 HydrophobicContact CB-CE2 4.16Å; I6-Y8 HydrophobicContact CG2-CD2 4.27Å; I6-Y8 HydrophobicContact CG2-CE1 4.23Å; I6-Y8 HydrophobicContact CG2-CE2 3.62Å; Y8-I14 HydrophobicContact CD1-CD1 4.14Å; Y8-I14 HydrophobicContact CD1-CG1 3.9Å; Y8-I14 HydrophobicContact CD1-CG2 4.14Å; Y8-I14 HydrophobicContact CE1-CD1 4Å; Y8-I14 HydrophobicContact CE1-CG1 4.2Å; Y8-I14 HydrophobicContact CE1-CG2 4.04Å |
| 9 | W | 83.8 | Confident | 84.2 | Confident | 45 Ų | 45 | 75.6 Ų | 75.6 | 17% | 0.17 | 39% | 0.393 | C | S | . | . | trans | -84.1 | 148 | 174.1 | -72.6 | -83.7 | 0 | 0 | 0 | 111.1 | Y7 N11 G12 Y13 L15 I32 F66 | Y7-W9 AromaticContact CD1-CD1 4Å; Y7-W9 AromaticContact CD1-CD2 3.69Å; Y7-W9 HydrophobicContact CD1-CD2 3.69Å; Y7-W9 AromaticContact CD1-CE2 3.53Å; Y7-W9 HydrophobicContact CD1-CE3 4.29Å; Y7-W9 AromaticContact CD1-CG 3.96Å; Y7-W9 HydrophobicContact CD1-CG 3.96Å; Y7-W9 HydrophobicContact CD1-CZ2 4.05Å; Y7-W9 AromaticContact CD1-NE1 3.68Å; Y7-W9 AromaticContact CE1-CD1 3.48Å; Y7-W9 VanDerWaalsContact CE1-CD1 3.48Å; Y7-W9 AromaticContact CE1-CD2 4Å; Y7-W9 HydrophobicContact CE1-CD2 4Å; Y7-W9 AromaticContact CE1-CE2 3.76Å; Y7-W9 AromaticContact CE1-CG 3.8Å; Y7-W9 HydrophobicContact CE1-CG 3.8Å; Y7-W9 AromaticContact CE1-NE1 3.38Å; W9-N11 WeakPolarHBondContact CB-OD1 3.22Å; W9-N11 PolarHBondContact O-N 3.21Å; W9-G12 PolarHBondContact O-N 2.93Å; W9-Y13 VanDerWaalsContact CE3-CB 3.44Å; W9-Y13 PolarHBondContact N-O 3.09Å; W9-L15 HydrophobicContact CE3-CB 4.2Å; W9-L15 HydrophobicContact CH2-CB 3.05Å; W9-L15 HydrophobicContact CH2-CD1 4.41Å; W9-L15 HydrophobicContact CH2-CD2 3.64Å; W9-L15 HydrophobicContact CH2-CG 3.87Å; W9-L15 HydrophobicContact CZ2-CB 4Å; W9-L15 HydrophobicContact CZ2-CD2 3.96Å; W9-L15 HydrophobicContact CZ3-CB 3.15Å; W9-L15 HydrophobicContact CZ3-CG 4.39Å; W9-L15 VanDerWaalsContact CZ3-N 3.32Å; W9-I32 HydrophobicContact CH2-CD1 4.11Å; W9-I32 HydrophobicContact CZ3-CD1 4.39Å; W9-I32 HydrophobicContact CZ3-CG2 4.36Å; W9-F66 HydrophobicContact CD2-CZ 4.17Å; W9-F66 AromaticContact CE2-CZ 3.45Å; W9-F66 VanDerWaalsContact CE2-CZ 3.45Å; W9-F66 HydrophobicContact CE3-CZ 4.49Å; W9-F66 HydrophobicContact CH2-CD1 4.43Å; W9-F66 AromaticContact CH2-CE1 3.62Å; W9-F66 HydrophobicContact CH2-CE1 3.62Å; W9-F66 AromaticContact CH2-CE2 3.9Å; W9-F66 HydrophobicContact CH2-CE2 3.9Å; W9-F66 AromaticContact CH2-CZ 3.32Å; W9-F66 HydrophobicContact CH2-CZ 3.32Å; W9-F66 HydrophobicContact CZ2-CD1 4.4Å; W9-F66 AromaticContact CZ2-CE1 3.27Å; W9-F66 HydrophobicContact CZ2-CE1 3.27Å; W9-F66 HydrophobicContact CZ2-CE2 4.07Å; W9-F66 AromaticContact CZ2-CZ 3.07Å; W9-F66 HydrophobicContact CZ2-CZ 3.07Å; W9-F66 HydrophobicContact CZ3-CE2 4.33Å; W9-F66 HydrophobicContact CZ3-CZ 4.08Å; W9-F66 AromaticContact NE1-CZ 3.91Å | ||
| 10 | P | 83.8 | Confident | 84 | Confident | 137 Ų | 137 | 76.4 Ų | 76.4 | 89% | 0.89 | 39% | 0.394 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -65 | -18.7 | 178.4 | 25.7 | -34.2 | 0 | 0 | 0 | 113.5 | G12 | P10-G12 PolarHBondContact O-N 2.76Š|
| 11 | N | 85.1 | Confident | 83.8 | Confident | 93 Ų | 93 | 79.7 Ų | 79.7 | 50% | 0.497 | 41% | 0.408 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -79.6 | 1.6 | 173.4 | 65.8 | -2.6 | 0 | 0 | 0 | 113.4 | W9 Y13 | W9-N11 WeakPolarHBondContact CB-OD1 3.22Å; W9-N11 PolarHBondContact O-N 3.21Å; N11-Y13 HydrophobicContact CB-CD2 4.26Å; N11-Y13 VanDerWaalsContact ND2-CD2 3.29Å; N11-Y13 WeakPolarHBondContact ND2-CD2 3.27Å; N11-Y13 WeakPolarHBondContact OD1-CB 3.43Å; N11-Y13 WeakPolarHBondContact OD1-CD2 3.27Å; N11-Y13 PolarHBondContact OD1-N 2.93Å; N11-Y13 VanDerWaalsContact OD1-N 3.15Å |
| 12 | G | 87 | Confident | 84.5 | Confident | 39 Ų | 39 | 77.2 Ų | 77.2 | 40% | 0.402 | 40% | 0.398 | S | S | . | . | S | Bend | trans | 92.2 | 0.9 | 178.7 | 0 | 0 | 0 | 0 | 0 | 114.9 | W9 P10 | W9-G12 PolarHBondContact O-N 2.93Å; P10-G12 PolarHBondContact O-N 2.76Å |
| 13 | Y | 87.9 | Confident | 84.4 | Confident | 53 Ų | 53 | 76.8 Ų | 76.8 | 21% | 0.208 | 40% | 0.396 | C | S | . | . | trans | -76.4 | 151.5 | 173.9 | -72.9 | -108.9 | 0 | 0 | 0 | 110.5 | W9 N11 I32 I33 D34 M64 | W9-Y13 VanDerWaalsContact CE3-CB 3.44Å; W9-Y13 PolarHBondContact N-O 3.09Å; N11-Y13 HydrophobicContact CB-CD2 4.26Å; N11-Y13 VanDerWaalsContact ND2-CD2 3.29Å; N11-Y13 WeakPolarHBondContact ND2-CD2 3.27Å; N11-Y13 WeakPolarHBondContact OD1-CB 3.43Å; N11-Y13 WeakPolarHBondContact OD1-CD2 3.27Å; N11-Y13 PolarHBondContact OD1-N 2.93Å; N11-Y13 VanDerWaalsContact OD1-N 3.15Å; Y13-I32 HydrophobicContact CD1-CG2 3.81Å; Y13-I33 CarbonylContact C-O 3.44Å; Y13-I33 VanDerWaalsContact CA-O 3.25Å; Y13-I33 WeakPolarHBondContact CA-O 3.15Å; Y13-D34 HydrophobicContact CD1-CB 3.89Å; Y13-D34 HydrophobicContact CE1-CB 3.38Å; Y13-M64 HydrophobicContact CD1-CE 4.41Å; Y13-M64 HydrophobicContact CE1-CE 3.43Å; Y13-M64 VanDerWaalsContact CE1-CE 3.43Å; Y13-M64 HydrophobicContact CE1-SD 4.12Å | ||
| 14 | I | 91 | Very high | 84.2 | Confident | 42 Ų | 42 | 76.5 Ų | 76.5 | 22% | 0.215 | 39% | 0.388 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -129.6 | 123.2 | 176.5 | -51.1 | 174.9 | 0 | 0 | 0 | 108.8 | I6 Y7 Y8 I32 I33 | I6-I14 HydrophobicContact CG2-CG2 3.42Å; I6-I14 VanDerWaalsContact CG2-CG2 3.42Å; Y7-I14 CarbonylContact O-C 3.56Å; Y7-I14 WeakPolarHBondContact O-CA 3.4Å; Y8-I14 HydrophobicContact CD1-CD1 4.14Å; Y8-I14 HydrophobicContact CD1-CG1 3.9Å; Y8-I14 HydrophobicContact CD1-CG2 4.14Å; Y8-I14 HydrophobicContact CE1-CD1 4Å; Y8-I14 HydrophobicContact CE1-CG1 4.2Å; Y8-I14 HydrophobicContact CE1-CG2 4.04Å; I14-I32 CarbonylContact O-C 3.43Å; I14-I32 VanDerWaalsContact O-CA 3.24Å; I14-I32 WeakPolarHBondContact O-CA 3.24Å; I14-I33 HydrophobicContact CB-CB 4.15Å; I14-I33 HydrophobicContact CB-CD1 4.49Å; I14-I33 PolarHBondContact N-O 2.9Å; I14-I33 PolarHBondContact O-N 3Å |
| 15 | L | 86.7 | Confident | 84 | Confident | 6 Ų | 6 | 73 Ų | 73 | 3% | 0.031 | 37% | 0.368 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.7 | 130.3 | 172.2 | 164.7 | 76.4 | 0 | 0 | 0 | 110.9 | I6 Y7 W9 A17 I24 I30 E31 I32 L68 | I6-L15 CarbonylContact C-O 3.5Å; I6-L15 VanDerWaalsContact CA-O 3.27Å; I6-L15 WeakPolarHBondContact CA-O 3.47Å; Y7-L15 PolarHBondContact N-O 2.82Å; Y7-L15 PolarHBondContact O-N 3.39Å; W9-L15 HydrophobicContact CE3-CB 4.2Å; W9-L15 HydrophobicContact CH2-CB 3.05Å; W9-L15 HydrophobicContact CH2-CD1 4.41Å; W9-L15 HydrophobicContact CH2-CD2 3.64Å; W9-L15 HydrophobicContact CH2-CG 3.87Å; W9-L15 HydrophobicContact CZ2-CB 4Å; W9-L15 HydrophobicContact CZ2-CD2 3.96Å; W9-L15 HydrophobicContact CZ3-CB 3.15Å; W9-L15 HydrophobicContact CZ3-CG 4.39Å; W9-L15 VanDerWaalsContact CZ3-N 3.32Å; L15-A17 HydrophobicContact CD1-CB 4.25Å; L15-A17 HydrophobicContact CG-CB 4.27Å; L15-I24 HydrophobicContact CD2-CD1 4.05Å; L15-I30 HydrophobicContact CD1-CB 3.97Å; L15-I30 HydrophobicContact CD1-CG2 4.36Å; L15-E31 CarbonylContact C-O 3.57Å; L15-E31 WeakPolarHBondContact CA-O 3.5Å; L15-I32 HydrophobicContact CB-CG1 4.31Å; L15-I32 HydrophobicContact CD1-CD1 4.2Å; L15-I32 HydrophobicContact CD1-CG1 3.68Å; L15-L68 HydrophobicContact CD2-CD2 4.35Å |
| 16 | K | 90.5 | Very high | 83.5 | Confident | 73 Ų | 73 | 76 Ų | 76 | 32% | 0.317 | 38% | 0.379 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.2 | 119.5 | 171 | -54.2 | -175.6 | 179.5 | 176.8 | 0 | 107.4 | G5 I6 I30 E31 | G5-K16 WeakPolarHBondContact O-CA 3.45Å; I6-K16 HydrophobicContact CD1-CD 4.5Å; I6-K16 HydrophobicContact CD1-CG 4.5Å; I6-K16 HydrophobicContact CG1-CG 4.12Å; I6-K16 HydrophobicContact CG2-CG 4.2Å; K16-I30 WeakPolarHBondContact O-CA 3.32Å; K16-E31 HydrophobicContact CB-CB 4.29Å; K16-E31 PolarHBondContact N-O 3.01Å; K16-E31 PolarHBondContact O-N 2.78Å |
| 17 | A | 88.1 | Confident | 83.1 | Confident | 1 Ų | 1 | 76.1 Ų | 76.1 | 1% | 0.008 | 38% | 0.38 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -143.7 | 154.4 | -177.2 | 0 | 0 | 0 | 0 | 0 | 110.3 | G5 L15 F19 I24 I30 | G5-A17 PolarHBondContact N-O 3.22Å; G5-A17 PolarHBondContact O-N 3.14Å; G5-A17 VanDerWaalsContact O-N 3.09Å; L15-A17 HydrophobicContact CD1-CB 4.25Å; L15-A17 HydrophobicContact CG-CB 4.27Å; A17-F19 HydrophobicContact CB-CD2 4.46Å; A17-F19 HydrophobicContact CB-CE2 3.91Å; A17-F19 HydrophobicContact CB-CZ 4.27Å; A17-F19 VanDerWaalsContact O-CD2 3.27Å; A17-F19 WeakPolarHBondContact O-CD2 3.44Å; A17-F19 WeakPolarHBondContact O-CE2 3.33Å; A17-I24 HydrophobicContact CB-CD1 4.06Å; A17-I24 HydrophobicContact CB-CG1 4.03Å; A17-I24 HydrophobicContact CB-CG2 4.02Å; A17-I30 HydrophobicContact CB-CB 4.49Å; A17-I30 HydrophobicContact CB-CG2 3.61Å |
| 18 | Q | 86.1 | Confident | 83.1 | Confident | 64 Ų | 64 | 71.2 Ų | 71.2 | 30% | 0.299 | 36% | 0.363 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.9 | 117.7 | 167.5 | -175.3 | 66.5 | 31.6 | 0 | 0 | 108.5 | G3 I24 Q25 | G3-Q18 VanDerWaalsContact C-NE2 3.31Å; Q18-I24 WeakPolarHBondContact O-CA 2.97Å; Q18-Q25 PolarHBondContact O-N 2.85Å |
| 19 | F | 82 | Confident | 83 | Confident | 45 Ų | 45 | 68.9 Ų | 68.9 | 20% | 0.197 | 36% | 0.36 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.1 | 137.5 | 172.7 | -64.3 | -98.5 | 0 | 0 | 0 | 109.3 | D2 G3 A17 N23 I24 | D2-F19 WeakPolarHBondContact CA-O 3.38Å; G3-F19 PolarHBondContact N-O 2.77Å; G3-F19 PolarHBondContact O-N 3.32Å; A17-F19 HydrophobicContact CB-CD2 4.46Å; A17-F19 HydrophobicContact CB-CE2 3.91Å; A17-F19 HydrophobicContact CB-CZ 4.27Å; A17-F19 VanDerWaalsContact O-CD2 3.27Å; A17-F19 WeakPolarHBondContact O-CD2 3.44Å; A17-F19 WeakPolarHBondContact O-CE2 3.33Å; F19-N23 CarbonylContact C-O 3.51Å; F19-N23 WeakPolarHBondContact CA-O 3.25Å; F19-I24 HydrophobicContact CD1-CG1 4.15Å; F19-I24 HydrophobicContact CE1-CG1 3.78Å; F19-I24 HydrophobicContact CZ-CG1 4.16Å |
| 20 | E | 79.8 | Confident | 83.2 | Confident | 91 Ų | 91 | 66.9 Ų | 66.9 | 43% | 0.425 | 35% | 0.353 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -134 | 119.7 | 173.6 | -178.5 | 172.3 | -138.4 | 0 | 0 | 106.5 | D2 N22 N23 Q25 | D2-E20 WeakPolarHBondContact OD1-CA 3.34Å; E20-N22 VanDerWaalsContact C-N 3.33Å; E20-N22 PolarHBondContact O-N 2.95Å; E20-N23 PolarHBondContact N-O 2.85Å; E20-N23 PolarHBondContact O-N 2.83Å; E20-Q25 HydrophobicContact CB-CB 4.09Å; E20-Q25 PolarHBondContact OE2-NE2 2.89Å |
| 21 | Q | 79 | Confident | 83.5 | Confident | 147 Ų | 147 | 62.8 Ų | 62.8 | 69% | 0.687 | 32% | 0.322 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 54.3 | 44.7 | -178.3 | -56.3 | -178.7 | 6.2 | 0 | 0 | 113.7 | D2 N23 | D2-Q21 PolarHBondContact OD1-N 3.38Å; Q21-N23 PolarHBondContact O-N 2.97Å; Q21-N23 VanDerWaalsContact O-N 3.14Å; Q21-N23 PolarHBondContact O-ND2 3.31Å |
| 22 | N | 70.2 | Confident | 83.6 | Confident | 120 Ų | 120 | 58.4 Ų | 58.4 | 64% | 0.642 | 30% | 0.298 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 64.4 | 5.8 | -176.6 | -54.5 | -49.3 | 0 | 0 | 0 | 115.4 | M1 E20 | M1-N22 PolarHBondContact N-OD1 2.74Å; E20-N22 VanDerWaalsContact C-N 3.33Å; E20-N22 PolarHBondContact O-N 2.95Å |
| 23 | N | 74.7 | Confident | 83.7 | Confident | 114 Ų | 114 | 57.7 Ų | 57.7 | 61% | 0.61 | 29% | 0.285 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -112.9 | 155.4 | 173.7 | -70.7 | -77.6 | 0 | 0 | 0 | 109.7 | F19 E20 Q21 Q25 | F19-N23 CarbonylContact C-O 3.51Å; F19-N23 WeakPolarHBondContact CA-O 3.25Å; E20-N23 PolarHBondContact N-O 2.85Å; E20-N23 PolarHBondContact O-N 2.83Å; Q21-N23 PolarHBondContact O-N 2.97Å; Q21-N23 VanDerWaalsContact O-N 3.14Å; Q21-N23 PolarHBondContact O-ND2 3.31Å; N23-Q25 PolarHBondContact O-N 2.83Å |
| 24 | I | 79 | Confident | 83.7 | Confident | 20 Ų | 20 | 55.8 Ų | 55.8 | 10% | 0.103 | 28% | 0.279 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -69.1 | 129.4 | 169.2 | -59.8 | 173.4 | 0 | 0 | 0 | 107.8 | L15 A17 Q18 F19 N26 I30 F44 L68 | L15-I24 HydrophobicContact CD2-CD1 4.05Å; A17-I24 HydrophobicContact CB-CD1 4.06Å; A17-I24 HydrophobicContact CB-CG1 4.03Å; A17-I24 HydrophobicContact CB-CG2 4.02Å; Q18-I24 WeakPolarHBondContact O-CA 2.97Å; F19-I24 HydrophobicContact CD1-CG1 4.15Å; F19-I24 HydrophobicContact CE1-CG1 3.78Å; F19-I24 HydrophobicContact CZ-CG1 4.16Å; I24-N26 PolarHBondContact O-N 3.22Å; I24-I30 HydrophobicContact CG2-CG2 3.9Å; I24-F44 HydrophobicContact CB-CD1 3.92Å; I24-F44 HydrophobicContact CB-CD2 4.24Å; I24-F44 HydrophobicContact CB-CE1 3.9Å; I24-F44 HydrophobicContact CB-CE2 4.26Å; I24-F44 HydrophobicContact CB-CG 4.1Å; I24-F44 HydrophobicContact CB-CZ 4.08Å; I24-F44 HydrophobicContact CD1-CD2 4.3Å; I24-F44 HydrophobicContact CD1-CE2 4.3Å; I24-F44 HydrophobicContact CG2-CB 3.79Å; I24-F44 HydrophobicContact CG2-CD1 3.55Å; I24-F44 HydrophobicContact CG2-CD2 3.92Å; I24-F44 HydrophobicContact CG2-CE1 4.08Å; I24-F44 HydrophobicContact CG2-CE2 4.43Å; I24-F44 HydrophobicContact CG2-CG 3.46Å; I24-F44 VanDerWaalsContact CG2-CG 3.46Å; I24-F44 WeakPolarHBondContact O-CE1 3.27Å; I24-L68 HydrophobicContact CD1-CD1 4.05Å; I24-L68 HydrophobicContact CD1-CD2 4.37Å |
| 25 | Q | 79.6 | Confident | 83.4 | Confident | 71 Ų | 71 | 57.9 Ų | 57.9 | 33% | 0.332 | 30% | 0.297 | S | S | . | . | P | Polyproline II helix | trans | -60 | 129.2 | -179.7 | 173.4 | 173.5 | 68 | 0 | 0 | 110.2 | Q18 E20 N23 N27 S28 F44 | Q18-Q25 PolarHBondContact O-N 2.85Å; E20-Q25 HydrophobicContact CB-CB 4.09Å; E20-Q25 PolarHBondContact OE2-NE2 2.89Å; N23-Q25 PolarHBondContact O-N 2.83Å; Q25-N27 PolarHBondContact O-N 3.02Å; Q25-S28 WeakPolarHBondContact O-CB 3.13Å; Q25-S28 PolarHBondContact O-N 3.15Å; Q25-S28 PolarHBondContact O-OG 3.42Å; Q25-F44 WeakPolarHBondContact O-CD1 3.17Å |
| 26 | N | 79.2 | Confident | 83.4 | Confident | 83 Ų | 83 | 63.2 Ų | 63.2 | 44% | 0.444 | 33% | 0.325 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -60.3 | 137 | 179.2 | -169.8 | 19.1 | 0 | 0 | 0 | 110.6 | I24 S28 Q46 | I24-N26 PolarHBondContact O-N 3.22Å; N26-S28 PolarHBondContact O-N 2.99Å; N26-Q46 HydrophobicContact CB-CG 4.2Å; N26-Q46 PolarHBondContact ND2-OE1 2.95Å |
| 27 | N | 81 | Confident | 83.2 | Confident | 87 Ų | 87 | 62 Ų | 62 | 47% | 0.465 | 33% | 0.334 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 61.5 | 17.3 | -177 | -165.5 | 36.6 | 0 | 0 | 0 | 114.3 | Q25 R43 F44 | Q25-N27 PolarHBondContact O-N 3.02Å; N27-R43 VanDerWaalsContact CG-NH1 3.3Å; N27-R43 PolarHBondContact ND2-NH1 2.78Å; N27-R43 PolarHBondContact O-NH1 3.14Å; N27-R43 WeakPolarHBondContact OD1-CD 3.31Å; N27-R43 PolarHBondContact OD1-NH1 2.98Å; N27-F44 WeakPolarHBondContact CA-O 3.29Å; N27-F44 PolarHBondContact N-O 2.92Å |
| 28 | S | 83.6 | Confident | 83.1 | Confident | 9 Ų | 9 | 66 Ų | 66 | 6% | 0.063 | 35% | 0.351 | C | S | . | . | trans | -75.5 | 158.1 | 171.4 | 76.7 | 0 | 0 | 0 | 0 | 111.4 | Q25 N26 R43 F44 | Q25-S28 WeakPolarHBondContact O-CB 3.13Å; Q25-S28 PolarHBondContact O-N 3.15Å; Q25-S28 PolarHBondContact O-OG 3.42Å; N26-S28 PolarHBondContact O-N 2.99Å; S28-R43 CarbonylContact O-C 3.47Å; S28-R43 WeakPolarHBondContact O-CA 3.31Å; S28-F44 PolarHBondContact O-N 3.18Å | ||
| 29 | L | 85.3 | Confident | 83.3 | Confident | 107 Ų | 107 | 66.5 Ų | 66.5 | 56% | 0.56 | 35% | 0.353 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -71.2 | 134.2 | 169.2 | -164.3 | 81.4 | 0 | 0 | 0 | 109.1 | E31 G42 | L29-E31 HydrophobicContact CD2-CG 4.36Å; L29-G42 WeakPolarHBondContact CA-O 3.45Å |
| 30 | I | 87.3 | Confident | 83.6 | Confident | 2 Ų | 2 | 65 Ų | 65 | 1% | 0.01 | 35% | 0.346 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.3 | 138 | 168.9 | 56.2 | 172.6 | 0 | 0 | 0 | 109.1 | L15 K16 A17 I24 T41 G42 F44 Q50 L52 | L15-I30 HydrophobicContact CD1-CB 3.97Å; L15-I30 HydrophobicContact CD1-CG2 4.36Å; K16-I30 WeakPolarHBondContact O-CA 3.32Å; A17-I30 HydrophobicContact CB-CB 4.49Å; A17-I30 HydrophobicContact CB-CG2 3.61Å; I24-I30 HydrophobicContact CG2-CG2 3.9Å; I30-T41 VanDerWaalsContact O-CA 3.31Å; I30-T41 WeakPolarHBondContact O-CA 3.34Å; I30-G42 WeakPolarHBondContact CG1-O 3.5Å; I30-G42 PolarHBondContact N-O 3.17Å; I30-G42 PolarHBondContact O-N 3.07Å; I30-F44 HydrophobicContact CD1-CB 4.19Å; I30-F44 HydrophobicContact CD1-CD2 4.39Å; I30-F44 HydrophobicContact CG1-CB 4.41Å; I30-F44 HydrophobicContact CG2-CB 3.83Å; I30-Q50 HydrophobicContact CD1-CB 4.13Å; I30-Q50 HydrophobicContact CD1-CG 3.89Å; I30-L52 HydrophobicContact CD1-CD2 3.64Å; I30-L52 HydrophobicContact CG1-CD2 3.68Å |
| 31 | E | 89.6 | Confident | 84 | Confident | 52 Ų | 52 | 62.1 Ų | 62.1 | 24% | 0.243 | 34% | 0.335 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.9 | 120.8 | 174.5 | -53.8 | -171.1 | 90.9 | 0 | 0 | 108.7 | L15 K16 L29 W40 T41 K55 | L15-E31 CarbonylContact C-O 3.57Å; L15-E31 WeakPolarHBondContact CA-O 3.5Å; K16-E31 HydrophobicContact CB-CB 4.29Å; K16-E31 PolarHBondContact N-O 3.01Å; K16-E31 PolarHBondContact O-N 2.78Å; L29-E31 HydrophobicContact CD2-CG 4.36Å; E31-W40 CarbonylContact C-O 3.55Å; E31-W40 VanDerWaalsContact CA-O 3.24Å; E31-W40 WeakPolarHBondContact CA-O 3.44Å; E31-T41 HydrophobicContact CB-CG2 4.18Å; E31-T41 HydrophobicContact CG-CG2 3.7Å; E31-K55 IonicContact OE1-NZ 2.9Å; E31-K55 PolarHBondContact OE1-NZ 3.21Å |
| 32 | I | 87.7 | Confident | 84.3 | Confident | 1 Ų | 1 | 55.6 Ų | 55.6 | 1% | 0.005 | 31% | 0.307 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.4 | 132.3 | 170.8 | -61.7 | -168.7 | 0 | 0 | 0 | 108.2 | W9 Y13 I14 L15 Q39 W40 L52 M64 F66 | W9-I32 HydrophobicContact CH2-CD1 4.11Å; W9-I32 HydrophobicContact CZ3-CD1 4.39Å; W9-I32 HydrophobicContact CZ3-CG2 4.36Å; Y13-I32 HydrophobicContact CD1-CG2 3.81Å; I14-I32 CarbonylContact O-C 3.43Å; I14-I32 VanDerWaalsContact O-CA 3.24Å; I14-I32 WeakPolarHBondContact O-CA 3.24Å; L15-I32 HydrophobicContact CB-CG1 4.31Å; L15-I32 HydrophobicContact CD1-CD1 4.2Å; L15-I32 HydrophobicContact CD1-CG1 3.68Å; I32-Q39 CarbonylContact O-C 3.5Å; I32-W40 HydrophobicContact CB-CB 4.2Å; I32-W40 PolarHBondContact N-O 3.22Å; I32-W40 WeakPolarHBondContact O-CB 3.24Å; I32-W40 PolarHBondContact O-N 2.9Å; I32-L52 HydrophobicContact CB-CD1 3.92Å; I32-L52 HydrophobicContact CD1-CD1 3.34Å; I32-L52 HydrophobicContact CG1-CD1 3.57Å; I32-M64 HydrophobicContact CG2-SD 4.25Å; I32-F66 HydrophobicContact CD1-CB 4.07Å; I32-F66 HydrophobicContact CD1-CD1 4.22Å; I32-F66 HydrophobicContact CD1-CD2 3.61Å; I32-F66 HydrophobicContact CD1-CE2 4.14Å; I32-F66 HydrophobicContact CD1-CG 3.67Å |
| 33 | I | 90 | Very high | 85 | Confident | 23 Ų | 23 | 56.7 Ų | 56.7 | 12% | 0.118 | 30% | 0.302 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -106 | 123.5 | 170.3 | -49.8 | 172.8 | 0 | 0 | 0 | 105.7 | Y13 I14 K38 Q39 | Y13-I33 CarbonylContact C-O 3.44Å; Y13-I33 VanDerWaalsContact CA-O 3.25Å; Y13-I33 WeakPolarHBondContact CA-O 3.15Å; I14-I33 HydrophobicContact CB-CB 4.15Å; I14-I33 HydrophobicContact CB-CD1 4.49Å; I14-I33 PolarHBondContact N-O 2.9Å; I14-I33 PolarHBondContact O-N 3Å; I33-K38 CarbonylContact C-O 3.54Å; I33-K38 VanDerWaalsContact CA-O 3.25Å; I33-K38 WeakPolarHBondContact CA-O 3.25Å; I33-Q39 HydrophobicContact CG1-CG 4.28Å |
| 34 | D | 86.9 | Confident | 85.3 | Confident | 14 Ų | 14 | 52.5 Ų | 52.5 | 8% | 0.075 | 28% | 0.278 | C | S | . | . | trans | -77.5 | 172.7 | 175 | 69.4 | 18.9 | 0 | 0 | 0 | 111.8 | Y13 D36 G37 K38 W40 | Y13-D34 HydrophobicContact CD1-CB 3.89Å; Y13-D34 HydrophobicContact CE1-CB 3.38Å; D34-D36 PolarHBondContact O-N 2.84Å; D34-D36 VanDerWaalsContact OD1-CA 3.3Å; D34-D36 WeakPolarHBondContact OD1-CA 3.47Å; D34-D36 VanDerWaalsContact OD1-CB 3.27Å; D34-D36 WeakPolarHBondContact OD1-CB 3.24Å; D34-D36 PolarHBondContact OD1-N 2.79Å; D34-G37 PolarHBondContact O-N 3.29Å; D34-G37 PolarHBondContact OD1-N 2.71Å; D34-K38 PolarHBondContact N-O 2.85Å; D34-K38 PolarHBondContact OD1-N 2.74Å; D34-K38 VanDerWaalsContact OD2-CB 3.31Å; D34-K38 WeakPolarHBondContact OD2-CB 3.38Å; D34-K38 WeakPolarHBondContact OD2-CD 3.36Å; D34-W40 PolarHBondContact OD2-NE1 3.16Å; D34-W40 VanDerWaalsContact OD2-NE1 3.13Å | ||
| 35 | S | 85.2 | Confident | 85.1 | Confident | 85 Ų | 85 | 57.6 Ų | 57.6 | 59% | 0.594 | 30% | 0.3 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -65.2 | -15.2 | 178.2 | 60.5 | 0 | 0 | 0 | 0 | 113.8 | G37 | S35-G37 VanDerWaalsContact C-N 3.33Š|
| 36 | D | 86.8 | Confident | 84.5 | Confident | 119 Ų | 119 | 61.5 Ų | 61.5 | 64% | 0.636 | 32% | 0.318 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -86.7 | -8.3 | 175 | -159.9 | -127.8 | 0 | 0 | 0 | 111.4 | D34 K38 | D34-D36 PolarHBondContact O-N 2.84Å; D34-D36 VanDerWaalsContact OD1-CA 3.3Å; D34-D36 WeakPolarHBondContact OD1-CA 3.47Å; D34-D36 VanDerWaalsContact OD1-CB 3.27Å; D34-D36 WeakPolarHBondContact OD1-CB 3.24Å; D34-D36 PolarHBondContact OD1-N 2.79Å; D36-K38 HydrophobicContact CB-CG 4.47Å; D36-K38 WeakPolarHBondContact OD1-CE 3.4Å; D36-K38 IonicContact OD1-NZ 3.4Å; D36-K38 PolarHBondContact OD1-NZ 2.74Å |
| 37 | G | 85.4 | Confident | 83.9 | Confident | 48 Ų | 48 | 61 Ų | 61 | 50% | 0.495 | 32% | 0.321 | S | S | . | . | trans | 89.1 | 5.1 | -177.5 | 0 | 0 | 0 | 0 | 0 | 114.4 | D34 S35 | D34-G37 PolarHBondContact O-N 3.29Å; D34-G37 PolarHBondContact OD1-N 2.71Å; S35-G37 VanDerWaalsContact C-N 3.33Å | ||
| 38 | K | 87.4 | Confident | 83 | Confident | 83 Ų | 83 | 62.4 Ų | 62.4 | 36% | 0.361 | 33% | 0.325 | S | S | . | . | trans | -74.3 | 139 | 177.1 | -55 | 175.1 | 177.7 | 148.4 | 0 | 110.4 | I33 D34 D36 W40 | I33-K38 CarbonylContact C-O 3.54Å; I33-K38 VanDerWaalsContact CA-O 3.25Å; I33-K38 WeakPolarHBondContact CA-O 3.25Å; D34-K38 PolarHBondContact N-O 2.85Å; D34-K38 PolarHBondContact OD1-N 2.74Å; D34-K38 VanDerWaalsContact OD2-CB 3.31Å; D34-K38 WeakPolarHBondContact OD2-CB 3.38Å; D34-K38 WeakPolarHBondContact OD2-CD 3.36Å; D36-K38 HydrophobicContact CB-CG 4.47Å; D36-K38 WeakPolarHBondContact OD1-CE 3.4Å; D36-K38 IonicContact OD1-NZ 3.4Å; D36-K38 PolarHBondContact OD1-NZ 2.74Å; K38-W40 HydrophobicContact CB-CZ2 4.43Å; K38-W40 HydrophobicContact CD-CZ2 4.26Å | ||
| 39 | Q | 89.3 | Confident | 82.3 | Confident | 76 Ų | 76 | 68.3 Ų | 68.3 | 36% | 0.355 | 35% | 0.351 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -99.5 | 126.1 | -179 | -56.3 | -168.1 | -27 | 0 | 0 | 110 | I32 I33 E54 K55 | I32-Q39 CarbonylContact O-C 3.5Å; I33-Q39 HydrophobicContact CG1-CG 4.28Å; Q39-E54 CarbonylContact O-C 3.56Å; Q39-E54 WeakPolarHBondContact O-CA 3.48Å; Q39-K55 HydrophobicContact CB-CB 4.08Å; Q39-K55 HydrophobicContact CB-CD 4.13Å; Q39-K55 WeakPolarHBondContact O-CB 3.3Å; Q39-K55 PolarHBondContact O-N 3.5Å |
| 40 | W | 87.9 | Confident | 81.7 | Confident | 14 Ų | 14 | 63.3 Ų | 63.3 | 5% | 0.053 | 33% | 0.325 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.9 | 126.3 | 179 | -55.7 | 88.2 | 0 | 0 | 0 | 107.4 | E31 I32 D34 K38 L52 N53 E54 T62 M64 | E31-W40 CarbonylContact C-O 3.55Å; E31-W40 VanDerWaalsContact CA-O 3.24Å; E31-W40 WeakPolarHBondContact CA-O 3.44Å; I32-W40 HydrophobicContact CB-CB 4.2Å; I32-W40 PolarHBondContact N-O 3.22Å; I32-W40 WeakPolarHBondContact O-CB 3.24Å; I32-W40 PolarHBondContact O-N 2.9Å; D34-W40 PolarHBondContact OD2-NE1 3.16Å; D34-W40 VanDerWaalsContact OD2-NE1 3.13Å; K38-W40 HydrophobicContact CB-CZ2 4.43Å; K38-W40 HydrophobicContact CD-CZ2 4.26Å; W40-L52 HydrophobicContact CB-CB 3.95Å; W40-L52 HydrophobicContact CB-CD1 4.14Å; W40-N53 CarbonylContact C-O 3.6Å; W40-N53 WeakPolarHBondContact CA-O 3.4Å; W40-E54 HydrophobicContact CE3-CB 3.93Å; W40-E54 HydrophobicContact CH2-CB 4Å; W40-E54 HydrophobicContact CH2-CG 4.19Å; W40-E54 VanDerWaalsContact CH2-OE2 3.27Å; W40-E54 WeakPolarHBondContact CH2-OE2 3.32Å; W40-E54 HydrophobicContact CZ2-CG 4.46Å; W40-E54 HydrophobicContact CZ3-CB 3.63Å; W40-E54 HydrophobicContact CZ3-CG 4.26Å; W40-T62 HydrophobicContact CH2-CG2 3.33Å; W40-T62 HydrophobicContact CZ3-CG2 3.63Å; W40-M64 HydrophobicContact CD2-CB 4.13Å; W40-M64 HydrophobicContact CD2-SD 4.48Å; W40-M64 HydrophobicContact CE3-CB 3.92Å; W40-M64 HydrophobicContact CG-SD 4.27Å; W40-M64 HydrophobicContact CZ3-CB 4.43Å |
| 41 | T | 88.4 | Confident | 81.1 | Confident | 30 Ų | 30 | 68.2 Ų | 68.2 | 18% | 0.184 | 35% | 0.346 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.2 | 145.7 | 179.7 | 69.5 | 0 | 0 | 0 | 0 | 110.7 | I30 E31 N53 K55 | I30-T41 VanDerWaalsContact O-CA 3.31Å; I30-T41 WeakPolarHBondContact O-CA 3.34Å; E31-T41 HydrophobicContact CB-CG2 4.18Å; E31-T41 HydrophobicContact CG-CG2 3.7Å; T41-N53 PolarHBondContact N-O 2.71Å; T41-N53 PolarHBondContact O-N 2.86Å; T41-K55 HydrophobicContact CG2-CB 4.26Å; T41-K55 HydrophobicContact CG2-CD 4.05Å; T41-K55 HydrophobicContact CG2-CG 4.3Å |
| 42 | G | 86.4 | Confident | 80.6 | Confident | 9 Ų | 9 | 65.8 Ų | 65.8 | 9% | 0.093 | 34% | 0.335 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -167.3 | 177.5 | 177.6 | 0 | 0 | 0 | 0 | 0 | 111.9 | L29 I30 | L29-G42 WeakPolarHBondContact CA-O 3.45Å; I30-G42 WeakPolarHBondContact CG1-O 3.5Å; I30-G42 PolarHBondContact N-O 3.17Å; I30-G42 PolarHBondContact O-N 3.07Å |
| 43 | R | 84.6 | Confident | 80.3 | Confident | 144 Ų | 144 | 66.8 Ų | 66.8 | 54% | 0.543 | 34% | 0.34 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.7 | 124.2 | 173.7 | -76 | 173.2 | 171.5 | -90.7 | -1.4 | 108.7 | N27 S28 K45 | N27-R43 VanDerWaalsContact CG-NH1 3.3Å; N27-R43 PolarHBondContact ND2-NH1 2.78Å; N27-R43 PolarHBondContact O-NH1 3.14Å; N27-R43 WeakPolarHBondContact OD1-CD 3.31Å; N27-R43 PolarHBondContact OD1-NH1 2.98Å; S28-R43 CarbonylContact O-C 3.47Å; S28-R43 WeakPolarHBondContact O-CA 3.31Å; R43-K45 PolarHBondContact O-N 3.04Å |
| 44 | F | 80.2 | Confident | 79.9 | Confident | 25 Ų | 25 | 66.5 Ų | 66.5 | 11% | 0.11 | 34% | 0.338 | C | S | . | . | trans | -61.9 | 123 | 172.1 | 178 | -106.2 | 0 | 0 | 0 | 109.1 | I24 Q25 N27 S28 I30 Q50 L68 | I24-F44 HydrophobicContact CB-CD1 3.92Å; I24-F44 HydrophobicContact CB-CD2 4.24Å; I24-F44 HydrophobicContact CB-CE1 3.9Å; I24-F44 HydrophobicContact CB-CE2 4.26Å; I24-F44 HydrophobicContact CB-CG 4.1Å; I24-F44 HydrophobicContact CB-CZ 4.08Å; I24-F44 HydrophobicContact CD1-CD2 4.3Å; I24-F44 HydrophobicContact CD1-CE2 4.3Å; I24-F44 HydrophobicContact CG2-CB 3.79Å; I24-F44 HydrophobicContact CG2-CD1 3.55Å; I24-F44 HydrophobicContact CG2-CD2 3.92Å; I24-F44 HydrophobicContact CG2-CE1 4.08Å; I24-F44 HydrophobicContact CG2-CE2 4.43Å; I24-F44 HydrophobicContact CG2-CG 3.46Å; I24-F44 VanDerWaalsContact CG2-CG 3.46Å; I24-F44 WeakPolarHBondContact O-CE1 3.27Å; Q25-F44 WeakPolarHBondContact O-CD1 3.17Å; N27-F44 WeakPolarHBondContact CA-O 3.29Å; N27-F44 PolarHBondContact N-O 2.92Å; S28-F44 PolarHBondContact O-N 3.18Å; I30-F44 HydrophobicContact CD1-CB 4.19Å; I30-F44 HydrophobicContact CD1-CD2 4.39Å; I30-F44 HydrophobicContact CG1-CB 4.41Å; I30-F44 HydrophobicContact CG2-CB 3.83Å; F44-Q50 HydrophobicContact CD2-CG 4.25Å; F44-L68 HydrophobicContact CD2-CD1 3.87Å; F44-L68 HydrophobicContact CE2-CD1 3.34Å; F44-L68 HydrophobicContact CZ-CD1 4.41Å | ||
| 45 | K | 75.6 | Confident | 79.4 | Confident | 128 Ų | 128 | 71.3 Ų | 71.3 | 56% | 0.557 | 36% | 0.359 | S | S | * | . | trans | -110.2 | 142.4 | 170.8 | -66.7 | -177.3 | 179 | -177.3 | 0 | 107.3 | R43 S47 Q50 | R43-K45 PolarHBondContact O-N 3.04Å; K45-S47 PolarHBondContact O-N 3.21Å; K45-S47 VanDerWaalsContact O-O 3.06Å; K45-Q50 PolarHBondContact O-NE2 2.88Å; K45-Q50 PolarHBondContact O-OE1 2.8Å | ||
| 46 | Q | 67 | Low | 78.6 | Confident | 152 Ų | 152 | 74.6 Ų | 74.6 | 71% | 0.71 | 37% | 0.369 | S | S | * | . | S | Bend | trans | -59.8 | 1.5 | 172.5 | -72.8 | 179.5 | -79.7 | 0 | 0 | 114.7 | N26 | N26-Q46 HydrophobicContact CB-CG 4.2Å; N26-Q46 PolarHBondContact ND2-OE1 2.95Å |
| 47 | S | 65.6 | Low | 77.2 | Confident | 72 Ų | 72 | 73.7 Ų | 73.7 | 50% | 0.503 | 36% | 0.36 | S | S | . | . | S | Bend | trans | -73.5 | 142.3 | 168.7 | -52.6 | 0 | 0 | 0 | 0 | 110.7 | K45 Q49 Q50 | K45-S47 PolarHBondContact O-N 3.21Å; K45-S47 VanDerWaalsContact O-O 3.06Å; S47-Q49 PolarHBondContact O-N 3.22Å; S47-Q50 PolarHBondContact O-NE2 2.78Å; S47-Q50 VanDerWaalsContact O-NE2 3.16Å |
| 48 | H | 63.3 | Low | 75.7 | Confident | 118 Ų | 118 | 78.3 Ų | 78.3 | 55% | 0.546 | 37% | 0.373 | S | S | . | . | S | Bend | trans | -59.6 | -3.7 | 176.1 | -53 | 122.3 | 0 | 0 | 0 | 114.9 | N67 N69 | H48-N67 VanDerWaalsContact O-CA 3.24Å; H48-N67 WeakPolarHBondContact O-CA 3.28Å; H48-N67 PolarHBondContact O-OD1 3.42Å; H48-N69 PolarHBondContact CD2-OD1 3.36Å |
| 49 | Q | 67.8 | Low | 74 | Confident | 132 Ų | 132 | 81.6 Ų | 81.6 | 62% | 0.617 | 39% | 0.388 | S | S | * | . | trans | -124.7 | 110.5 | 179.1 | -71.4 | -178 | -39.8 | 0 | 0 | 108.9 | S47 F65 | S47-Q49 PolarHBondContact O-N 3.22Å; Q49-F65 HydrophobicContact CB-CD1 4.43Å | ||
| 50 | Q | 72.4 | Confident | 72.3 | Confident | 2 Ų | 2 | 84.9 Ų | 84.9 | 1% | 0.009 | 41% | 0.408 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -84.6 | 130.5 | 169.4 | -53.9 | -51.3 | -26.8 | 0 | 0 | 109.5 | I30 F44 K45 S47 L52 F65 F66 L68 | I30-Q50 HydrophobicContact CD1-CB 4.13Å; I30-Q50 HydrophobicContact CD1-CG 3.89Å; F44-Q50 HydrophobicContact CD2-CG 4.25Å; K45-Q50 PolarHBondContact O-NE2 2.88Å; K45-Q50 PolarHBondContact O-OE1 2.8Å; S47-Q50 PolarHBondContact O-NE2 2.78Å; S47-Q50 VanDerWaalsContact O-NE2 3.16Å; Q50-L52 HydrophobicContact CB-CD2 4.24Å; Q50-L52 HydrophobicContact CB-CG 4.36Å; Q50-F65 VanDerWaalsContact O-CA 3.28Å; Q50-F65 WeakPolarHBondContact O-CA 3.09Å; Q50-F66 HydrophobicContact CB-CB 4.29Å; Q50-F66 PolarHBondContact N-O 3.49Å; Q50-F66 PolarHBondContact O-N 3.4Å; Q50-L68 HydrophobicContact CG-CD1 4.26Å |
| 51 | K | 75.1 | Confident | 70.7 | Confident | 106 Ų | 106 | 91.5 Ų | 91.5 | 46% | 0.461 | 44% | 0.439 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -95.3 | 110.8 | 167.8 | 174.3 | 173.5 | 166.7 | 155.9 | 0 | 108.1 | Q63 | K51-Q63 HydrophobicContact CD-CG 4.49Å; K51-Q63 VanDerWaalsContact CE-CD 3.4Å; K51-Q63 HydrophobicContact CG-CG 4.35Å; K51-Q63 VanDerWaalsContact NZ-CD 3.27Å |
| 52 | L | 80 | Confident | 69.2 | Low | 0 Ų | 0 | 92.8 Ų | 92.8 | 0% | 0 | 45% | 0.447 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.3 | 141.3 | 176.2 | -51 | 177.8 | 0 | 0 | 0 | 109.5 | I30 I32 W40 Q50 Q63 M64 | I30-L52 HydrophobicContact CD1-CD2 3.64Å; I30-L52 HydrophobicContact CG1-CD2 3.68Å; I32-L52 HydrophobicContact CB-CD1 3.92Å; I32-L52 HydrophobicContact CD1-CD1 3.34Å; I32-L52 HydrophobicContact CG1-CD1 3.57Å; W40-L52 HydrophobicContact CB-CB 3.95Å; W40-L52 HydrophobicContact CB-CD1 4.14Å; Q50-L52 HydrophobicContact CB-CD2 4.24Å; Q50-L52 HydrophobicContact CB-CG 4.36Å; L52-Q63 VanDerWaalsContact O-CA 3.3Å; L52-Q63 WeakPolarHBondContact O-CA 3.3Å; L52-M64 HydrophobicContact CB-CB 4.31Å; L52-M64 HydrophobicContact CD1-CG 4.44Å; L52-M64 PolarHBondContact N-O 3.07Å; L52-M64 PolarHBondContact O-N 2.77Å |
| 53 | N | 82 | Confident | 68 | Low | 23 Ų | 23 | 96.2 Ų | 96.2 | 12% | 0.123 | 46% | 0.461 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -107.6 | 143.1 | 174 | -51.1 | -57 | 0 | 0 | 0 | 108.8 | W40 T41 K55 F59 | W40-N53 CarbonylContact C-O 3.6Å; W40-N53 WeakPolarHBondContact CA-O 3.4Å; T41-N53 PolarHBondContact N-O 2.71Å; T41-N53 PolarHBondContact O-N 2.86Å; N53-K55 PolarHBondContact O-N 2.91Å; N53-F59 VanDerWaalsContact ND2-CE1 3.32Å; N53-F59 WeakPolarHBondContact ND2-CE1 3.27Å |
| 54 | E | 80.9 | Confident | 66.9 | Low | 16 Ų | 16 | 91.1 Ų | 91.1 | 8% | 0.075 | 44% | 0.443 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -61.6 | 133.2 | 173.1 | -161.5 | 175.4 | 102.7 | 0 | 0 | 109.5 | Q39 W40 D56 K57 | Q39-E54 CarbonylContact O-C 3.56Å; Q39-E54 WeakPolarHBondContact O-CA 3.48Å; W40-E54 HydrophobicContact CE3-CB 3.93Å; W40-E54 HydrophobicContact CH2-CB 4Å; W40-E54 HydrophobicContact CH2-CG 4.19Å; W40-E54 VanDerWaalsContact CH2-OE2 3.27Å; W40-E54 WeakPolarHBondContact CH2-OE2 3.32Å; W40-E54 HydrophobicContact CZ2-CG 4.46Å; W40-E54 HydrophobicContact CZ3-CB 3.63Å; W40-E54 HydrophobicContact CZ3-CG 4.26Å; E54-D56 VanDerWaalsContact C-N 3.3Å; E54-D56 PolarHBondContact O-N 2.93Å; E54-K57 HydrophobicContact CB-CB 4.28Å; E54-K57 WeakPolarHBondContact OE1-CD 3.49Å; E54-K57 VanDerWaalsContact OE1-CE 3.28Å; E54-K57 WeakPolarHBondContact OE1-CE 3.28Å; E54-K57 WeakPolarHBondContact OE1-CG 3.15Å |
| 55 | K | 75.3 | Confident | 66.1 | Low | 116 Ų | 116 | 95.9 Ų | 95.9 | 50% | 0.504 | 46% | 0.464 | S | S | . | . | S | Bend | trans | -70 | -30.5 | -177.2 | -166.3 | 177.4 | -173.8 | 167.6 | 0 | 112.3 | E31 Q39 T41 N53 | E31-K55 IonicContact OE1-NZ 2.9Å; E31-K55 PolarHBondContact OE1-NZ 3.21Å; Q39-K55 HydrophobicContact CB-CB 4.08Å; Q39-K55 HydrophobicContact CB-CD 4.13Å; Q39-K55 WeakPolarHBondContact O-CB 3.3Å; Q39-K55 PolarHBondContact O-N 3.5Å; T41-K55 HydrophobicContact CG2-CB 4.26Å; T41-K55 HydrophobicContact CG2-CD 4.05Å; T41-K55 HydrophobicContact CG2-CG 4.3Å; N53-K55 PolarHBondContact O-N 2.91Å |
| 56 | D | 68.5 | Low | 65.5 | Low | 154 Ų | 154 | 91.3 Ų | 91.3 | 82% | 0.824 | 45% | 0.445 | S | S | * | . | S | Bend | trans | -92.2 | -21.5 | -173.2 | -156.1 | -107 | 0 | 0 | 0 | 113.1 | E54 | E54-D56 VanDerWaalsContact C-N 3.3Å; E54-D56 PolarHBondContact O-N 2.93Å |
| 57 | K | 58.9 | Low | 65.3 | Low | 99 Ų | 99 | 88.4 Ų | 88.4 | 43% | 0.43 | 43% | 0.434 | S | S | . | . | S | Bend | trans | -103 | 146.8 | 178.6 | -79.7 | -179.8 | -166.4 | 177.7 | 0 | 113 | E54 F59 | E54-K57 HydrophobicContact CB-CB 4.28Å; E54-K57 WeakPolarHBondContact OE1-CD 3.49Å; E54-K57 VanDerWaalsContact OE1-CE 3.28Å; E54-K57 WeakPolarHBondContact OE1-CE 3.28Å; E54-K57 WeakPolarHBondContact OE1-CG 3.15Å; K57-F59 PolarHBondContact O-N 3.13Å |
| 58 | N | 52.6 | Low | 65.2 | Low | 145 Ų | 145 | 87.8 Ų | 87.8 | 78% | 0.775 | 43% | 0.425 | S | S | * | . | trans | -49.4 | 135 | 169.1 | -95 | -45.2 | 0 | 0 | 0 | 109.9 | N60 | N58-N60 PolarHBondContact O-N 3.29Š| ||
| 59 | F | 52.9 | Low | 64.6 | Low | 153 Ų | 153 | 87 Ų | 87 | 67% | 0.671 | 42% | 0.424 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -44 | -5.7 | -172.1 | -110.6 | -102.5 | 0 | 0 | 0 | 118 | N53 K57 | N53-F59 VanDerWaalsContact ND2-CE1 3.32Å; N53-F59 WeakPolarHBondContact ND2-CE1 3.27Å; K57-F59 PolarHBondContact O-N 3.13Å |
| 60 | N | 52 | Low | 63.6 | Low | 145 Ų | 145 | 88.2 Ų | 88.2 | 78% | 0.775 | 43% | 0.43 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -107 | -8.4 | -163.9 | -76.5 | -1.7 | 0 | 0 | 0 | 115.7 | N58 | N58-N60 PolarHBondContact O-N 3.29Š|
| 61 | E | 54.6 | Low | 62.1 | Low | 153 Ų | 153 | 101.3 Ų | 101.3 | 72% | 0.715 | 48% | 0.481 | S | S | * | . | S | Bend | trans | -114 | -24.4 | -167.9 | -72.1 | -174.5 | 93.1 | 0 | 0 | 116.2 | ||
| 62 | T | 57.4 | Low | 61.4 | Low | 56 Ų | 56 | 101.1 Ų | 101.1 | 34% | 0.344 | 48% | 0.482 | S | S | . | . | trans | -144.1 | 120.4 | -176.8 | -38.3 | 0 | 0 | 0 | 0 | 112.7 | W40 | W40-T62 HydrophobicContact CH2-CG2 3.33Å; W40-T62 HydrophobicContact CZ3-CG2 3.63Å | ||
| 63 | Q | 62.3 | Low | 60.4 | Low | 82 Ų | 82 | 106.4 Ų | 106.4 | 38% | 0.383 | 51% | 0.508 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.8 | 122.6 | 178.2 | -66.7 | 169.4 | 63.2 | 0 | 0 | 108.5 | K51 L52 F65 | K51-Q63 HydrophobicContact CD-CG 4.49Å; K51-Q63 VanDerWaalsContact CE-CD 3.4Å; K51-Q63 HydrophobicContact CG-CG 4.35Å; K51-Q63 VanDerWaalsContact NZ-CD 3.27Å; L52-Q63 VanDerWaalsContact O-CA 3.3Å; L52-Q63 WeakPolarHBondContact O-CA 3.3Å; Q63-F65 HydrophobicContact CB-CE2 4.23Å |
| 64 | M | 61.3 | Low | 59.2 | Low | 36 Ų | 36 | 111 Ų | 111 | 18% | 0.177 | 53% | 0.529 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -93.8 | 128.9 | 171.2 | 170.3 | 166.6 | -90.2 | 0 | 0 | 109.2 | Y13 I32 W40 L52 | Y13-M64 HydrophobicContact CD1-CE 4.41Å; Y13-M64 HydrophobicContact CE1-CE 3.43Å; Y13-M64 VanDerWaalsContact CE1-CE 3.43Å; Y13-M64 HydrophobicContact CE1-SD 4.12Å; I32-M64 HydrophobicContact CG2-SD 4.25Å; W40-M64 HydrophobicContact CD2-CB 4.13Å; W40-M64 HydrophobicContact CD2-SD 4.48Å; W40-M64 HydrophobicContact CE3-CB 3.92Å; W40-M64 HydrophobicContact CG-SD 4.27Å; W40-M64 HydrophobicContact CZ3-CB 4.43Å; L52-M64 HydrophobicContact CB-CB 4.31Å; L52-M64 HydrophobicContact CD1-CG 4.44Å; L52-M64 PolarHBondContact N-O 3.07Å; L52-M64 PolarHBondContact O-N 2.77Å |
| 65 | F | 62.5 | Low | 57.9 | Low | 125 Ų | 125 | 116.6 Ų | 116.6 | 55% | 0.548 | 56% | 0.556 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -100.1 | 114.5 | 172.7 | -65.5 | -85 | 0 | 0 | 0 | 109.4 | Q49 Q50 Q63 | Q49-F65 HydrophobicContact CB-CD1 4.43Å; Q50-F65 VanDerWaalsContact O-CA 3.28Å; Q50-F65 WeakPolarHBondContact O-CA 3.09Å; Q63-F65 HydrophobicContact CB-CE2 4.23Å |
| 66 | F | 63.3 | Low | 56.9 | Low | 33 Ų | 33 | 116.6 Ų | 116.6 | 15% | 0.145 | 56% | 0.559 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -113.4 | 131.4 | -178.5 | -155.7 | -88.7 | 0 | 0 | 0 | 110.8 | W9 I32 Q50 L68 | W9-F66 HydrophobicContact CD2-CZ 4.17Å; W9-F66 AromaticContact CE2-CZ 3.45Å; W9-F66 VanDerWaalsContact CE2-CZ 3.45Å; W9-F66 HydrophobicContact CE3-CZ 4.49Å; W9-F66 HydrophobicContact CH2-CD1 4.43Å; W9-F66 AromaticContact CH2-CE1 3.62Å; W9-F66 HydrophobicContact CH2-CE1 3.62Å; W9-F66 AromaticContact CH2-CE2 3.9Å; W9-F66 HydrophobicContact CH2-CE2 3.9Å; W9-F66 AromaticContact CH2-CZ 3.32Å; W9-F66 HydrophobicContact CH2-CZ 3.32Å; W9-F66 HydrophobicContact CZ2-CD1 4.4Å; W9-F66 AromaticContact CZ2-CE1 3.27Å; W9-F66 HydrophobicContact CZ2-CE1 3.27Å; W9-F66 HydrophobicContact CZ2-CE2 4.07Å; W9-F66 AromaticContact CZ2-CZ 3.07Å; W9-F66 HydrophobicContact CZ2-CZ 3.07Å; W9-F66 HydrophobicContact CZ3-CE2 4.33Å; W9-F66 HydrophobicContact CZ3-CZ 4.08Å; W9-F66 AromaticContact NE1-CZ 3.91Å; I32-F66 HydrophobicContact CD1-CB 4.07Å; I32-F66 HydrophobicContact CD1-CD1 4.22Å; I32-F66 HydrophobicContact CD1-CD2 3.61Å; I32-F66 HydrophobicContact CD1-CE2 4.14Å; I32-F66 HydrophobicContact CD1-CG 3.67Å; Q50-F66 HydrophobicContact CB-CB 4.29Å; Q50-F66 PolarHBondContact N-O 3.49Å; Q50-F66 PolarHBondContact O-N 3.4Å; F66-L68 HydrophobicContact CD1-CD2 4.18Å; F66-L68 HydrophobicContact CD1-CG 4.04Å; F66-L68 HydrophobicContact CE1-CD2 4Å; F66-L68 HydrophobicContact CE1-CG 4.28Å |
| 67 | N | 62.6 | Low | 56.1 | Low | 90 Ų | 90 | 114.1 Ų | 114.1 | 48% | 0.481 | 54% | 0.541 | S | S | . | . | trans | -108.1 | 125.6 | 176.8 | -166.7 | -7 | 0 | 0 | 0 | 110.3 | H48 N69 | H48-N67 VanDerWaalsContact O-CA 3.24Å; H48-N67 WeakPolarHBondContact O-CA 3.28Å; H48-N67 PolarHBondContact O-OD1 3.42Å; N67-N69 WeakPolarHBondContact OD1-CB 3.08Å; N67-N69 VanDerWaalsContact OD1-CG 3.27Å; N67-N69 PolarHBondContact OD1-N 2.66Å | ||
| 68 | L | 62.8 | Low | 55.9 | Low | 60 Ų | 60 | 115.2 Ų | 115.2 | 31% | 0.314 | 55% | 0.549 | S | S | . | . | trans | -98.2 | 19.5 | -176.5 | -75.8 | 156 | 0 | 0 | 0 | 112.6 | L15 I24 F44 Q50 F66 E70 | L15-L68 HydrophobicContact CD2-CD2 4.35Å; I24-L68 HydrophobicContact CD1-CD1 4.05Å; I24-L68 HydrophobicContact CD1-CD2 4.37Å; F44-L68 HydrophobicContact CD2-CD1 3.87Å; F44-L68 HydrophobicContact CE2-CD1 3.34Å; F44-L68 HydrophobicContact CZ-CD1 4.41Å; Q50-L68 HydrophobicContact CG-CD1 4.26Å; F66-L68 HydrophobicContact CD1-CD2 4.18Å; F66-L68 HydrophobicContact CD1-CG 4.04Å; F66-L68 HydrophobicContact CE1-CD2 4Å; F66-L68 HydrophobicContact CE1-CG 4.28Å; L68-E70 PolarHBondContact O-N 3.04Å; L68-E70 VanDerWaalsContact O-N 3.14Å | ||
| 69 | N | 52.5 | Low | 56.1 | Low | 101 Ų | 101 | 112.9 Ų | 112.9 | 54% | 0.54 | 53% | 0.532 | S | S | . | . | trans | -77.2 | 15 | -174.9 | -85.5 | -0.6 | 0 | 0 | 0 | 116.4 | H48 N67 | H48-N69 PolarHBondContact CD2-OD1 3.36Å; N67-N69 WeakPolarHBondContact OD1-CB 3.08Å; N67-N69 VanDerWaalsContact OD1-CG 3.27Å; N67-N69 PolarHBondContact OD1-N 2.66Å | ||
| 70 | E | 45.5 | Very low | 56.4 | Low | 158 Ų | 158 | 109.6 Ų | 109.6 | 74% | 0.738 | 52% | 0.52 | S | S | * | . | trans | -119.9 | 116.8 | 170.1 | -64.5 | -161.6 | 114.2 | 0 | 0 | 109.6 | L68 | L68-E70 PolarHBondContact O-N 3.04Å; L68-E70 VanDerWaalsContact O-N 3.14Å | ||
| 71 | Y | 40.2 | Very low | 56.8 | Low | 276 Ų | 276 | 106.4 Ų | 106.4 | 100% | 1.082 | 50% | 0.497 | S | S | * | . | trans | 94.5 | 0 | 170.5 | -52 | -75.8 | 0 | 0 | 0 | 117.8 |
Retrieved 71 of 71 residues in 50 ms
(Link to these results)