| 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 | 92.9 | Very high | 88.6 | Confident | 112 Ų | 112 | 88.5 Ų | 88.5 | 55% | 0.552 | 50% | 0.502 | S | S | * | . | 0 | 150.3 | 0 | -59.5 | 167.5 | -179.6 | 0 | 0 | 108.1 | Y5 L127 V130 | M1-Y5 HydrophobicContact CB-CD2 4.32Å; M1-Y5 HydrophobicContact SD-CE2 4.13Å; M1-L127 HydrophobicContact CB-CB 4.08Å; M1-L127 PolarHBondContact N-O 3.45Å; M1-V130 HydrophobicContact SD-CB 4.04Å; M1-V130 HydrophobicContact SD-CG2 3.85Å | |||
| 2 | S | 92.3 | Very high | 86.7 | Confident | 97 Ų | 97 | 87.3 Ų | 87.3 | 68% | 0.678 | 50% | 0.503 | S | S | * | . | trans | -72.9 | 144 | -178.5 | 53.5 | 0 | 0 | 0 | 0 | 111.9 | P4 Y5 | S2-P4 CarbonylContact O-C 3.52Å; S2-Y5 WeakPolarHBondContact O-CA 3.23Å; S2-Y5 WeakPolarHBondContact O-CB 3.27Å; S2-Y5 PolarHBondContact O-N 3.26Å | ||
| 3 | V | 94.3 | Very high | 85.9 | Confident | 50 Ų | 50 | 84.1 Ų | 84.1 | 30% | 0.303 | 49% | 0.488 | S | S | . | . | S | Bend | trans | -116.4 | 130.3 | 171 | 178.7 | 0 | 0 | 0 | 0 | 108 | V125 L127 | V3-V125 HydrophobicContact CG1-CG1 4.26Å; V3-V125 HydrophobicContact CG2-CG1 4.14Å; V3-V125 WeakPolarHBondContact CG2-O 3.25Å; V3-L127 HydrophobicContact CG2-CD1 3.73Å; V3-L127 HydrophobicContact CG2-CG 3.91Å |
| 4 | P | 94.3 | Very high | 86 | Confident | 92 Ų | 92 | 78.1 Ų | 78.1 | 60% | 0.597 | 45% | 0.454 | S | S | * | . | S | Bend | cis | -64.6 | 133.4 | 4.2 | 30.4 | -36.9 | 0 | 0 | 0 | 112.2 | S2 I121 N122 | S2-P4 CarbonylContact O-C 3.52Å; P4-I121 WeakPolarHBondContact CA-O 3.28Å; P4-N122 WeakPolarHBondContact CB-OD1 3.2Å |
| 5 | Y | 96.7 | Very high | 86.4 | Confident | 43 Ų | 43 | 78.7 Ų | 78.7 | 17% | 0.169 | 45% | 0.451 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -90.4 | 127.1 | 173.4 | 175.3 | -89.9 | 0 | 0 | 0 | 107.3 | M1 S2 R120 I121 L127 V130 | M1-Y5 HydrophobicContact CB-CD2 4.32Å; M1-Y5 HydrophobicContact SD-CE2 4.13Å; S2-Y5 WeakPolarHBondContact O-CA 3.23Å; S2-Y5 WeakPolarHBondContact O-CB 3.27Å; S2-Y5 PolarHBondContact O-N 3.26Å; Y5-R120 CarbonylContact O-C 3.53Å; Y5-R120 WeakPolarHBondContact O-CA 3.46Å; Y5-I121 HydrophobicContact CD1-CD1 4.08Å; Y5-I121 HydrophobicContact CD1-CG1 4.33Å; Y5-I121 PolarHBondContact N-O 2.8Å; Y5-I121 PolarHBondContact O-N 2.84Å; Y5-L127 HydrophobicContact CD2-CD1 4.3Å; Y5-L127 HydrophobicContact CG-CD1 3.97Å; Y5-V130 HydrophobicContact CD1-CG1 4.47Å; Y5-V130 HydrophobicContact CE1-CB 4.21Å; Y5-V130 HydrophobicContact CE1-CG1 3.68Å; Y5-V130 HydrophobicContact CE1-CG2 4.39Å; Y5-V130 HydrophobicContact CE2-CB 4.27Å; Y5-V130 HydrophobicContact CE2-CG2 4.35Å |
| 6 | L | 95.3 | Very high | 86.9 | Confident | 90 Ų | 90 | 76.1 Ų | 76.1 | 47% | 0.471 | 44% | 0.438 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.5 | 122.9 | 174.3 | 179.2 | 66.3 | 0 | 0 | 0 | 108.3 | M36 F118 I119 R120 | L6-M36 HydrophobicContact CD1-CE 3.74Å; L6-F118 HydrophobicContact CD1-CB 4.31Å; L6-F118 HydrophobicContact CD1-CD1 4.03Å; L6-F118 HydrophobicContact CG-CD1 4.46Å; L6-I119 WeakPolarHBondContact CA-O 3.4Å; L6-R120 HydrophobicContact CD1-CB 3.98Å; L6-R120 HydrophobicContact CD1-CG 4.49Å |
| 7 | S | 93.6 | Very high | 87.4 | Confident | 37 Ų | 37 | 71.6 Ų | 71.6 | 26% | 0.259 | 41% | 0.412 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.2 | 134.1 | 174.6 | -171.2 | 0 | 0 | 0 | 0 | 109.7 | F118 I119 | S7-F118 WeakPolarHBondContact O-CA 3.18Å; S7-I119 PolarHBondContact N-O 2.66Å; S7-I119 PolarHBondContact O-N 2.98Å |
| 8 | R | 92.9 | Very high | 87.8 | Confident | 169 Ų | 169 | 69.2 Ų | 69.2 | 64% | 0.638 | 40% | 0.396 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -79.8 | 140.5 | 163.3 | -170.9 | 175.9 | -179.2 | -176 | 0.1 | 108.7 | E10 F118 | R8-E10 PolarHBondContact O-N 3.09Å; R8-F118 HydrophobicContact CB-CD1 4.01Å; R8-F118 HydrophobicContact CB-CE1 3.65Å; R8-F118 HydrophobicContact CB-CZ 4.23Å; R8-F118 HydrophobicContact CG-CD1 4.36Å; R8-F118 HydrophobicContact CG-CE1 3.82Å; R8-F118 HydrophobicContact CG-CE2 4.44Å; R8-F118 HydrophobicContact CG-CZ 3.86Å |
| 9 | L | 87.4 | Confident | 88.2 | Confident | 23 Ų | 23 | 66.3 Ų | 66.3 | 12% | 0.12 | 38% | 0.381 | C | S | . | . | trans | -83.2 | 98.7 | 168 | -59.5 | 177.2 | 0 | 0 | 0 | 107.2 | I14 I116 S117 I119 W132 | L9-I14 HydrophobicContact CD1-CD1 3.68Å; L9-I14 HydrophobicContact CD1-CG1 3.43Å; L9-I14 VanDerWaalsContact CD1-CG1 3.43Å; L9-I116 HydrophobicContact CD1-CG2 4.02Å; L9-S117 PolarHBondContact N-O 2.81Å; L9-I119 HydrophobicContact CD1-CG1 4.46Å; L9-I119 HydrophobicContact CD2-CD1 3.83Å; L9-I119 HydrophobicContact CD2-CG1 4.25Å; L9-I119 HydrophobicContact CG-CG1 4.5Å; L9-W132 HydrophobicContact CD2-CB 4.18Å; L9-W132 HydrophobicContact CD2-CD2 4.43Å; L9-W132 HydrophobicContact CD2-CG 3.96Å | ||
| 10 | E | 73 | Confident | 88.6 | Confident | 168 Ų | 168 | 63.1 Ų | 63.1 | 79% | 0.785 | 36% | 0.362 | S | S | * | . | trans | -69 | 138.3 | -176.5 | -65 | -173.5 | 166.7 | 0 | 0 | 111.9 | R8 S12 | R8-E10 PolarHBondContact O-N 3.09Å; E10-S12 PolarHBondContact O-N 2.99Å | ||
| 11 | G | 61.8 | Low | 88.9 | Confident | 92 Ų | 92 | 61 Ų | 61 | 95% | 0.948 | 35% | 0.349 | S | S | * | . | S | Bend | trans | 69.8 | -9.9 | 160.1 | 0 | 0 | 0 | 0 | 0 | 118.4 | ||
| 12 | S | 65.9 | Low | 89.1 | Confident | 74 Ų | 74 | 55.7 Ų | 55.7 | 52% | 0.517 | 32% | 0.323 | S | S | . | . | S | Bend | trans | -158.6 | 147.5 | 174.2 | 54.9 | 0 | 0 | 0 | 0 | 111.6 | E10 | E10-S12 PolarHBondContact O-N 2.99Š|
| 13 | C | 76.1 | Confident | 89.4 | Confident | 46 Ų | 46 | 55.3 Ų | 55.3 | 31% | 0.311 | 31% | 0.306 | S | S | . | . | trans | -71.6 | 155.3 | 169.3 | 54 | 0 | 0 | 0 | 0 | 110.3 | Q15 T114 | C13-Q15 PolarHBondContact O-N 2.86Å; C13-Q15 PolarHBondContact O-NE2 3.4Å; C13-Q15 PolarHBondContact SG-NE2 2.76Å; C13-T114 HydrophobicContact CB-CG2 4.33Å; C13-T114 WeakPolarHBondContact CB-O 3.28Å | ||
| 14 | I | 87.8 | Confident | 89.5 | Confident | 1 Ų | 1 | 53 Ų | 53 | 1% | 0.005 | 29% | 0.292 | C | S | . | . | trans | -52 | 129.6 | 174.3 | -67.5 | -178.9 | 0 | 0 | 0 | 110 | L9 M35 A90 L113 I116 W132 | L9-I14 HydrophobicContact CD1-CD1 3.68Å; L9-I14 HydrophobicContact CD1-CG1 3.43Å; L9-I14 VanDerWaalsContact CD1-CG1 3.43Å; I14-M35 HydrophobicContact CD1-SD 4.27Å; I14-A90 HydrophobicContact CG2-CB 3.88Å; I14-L113 HydrophobicContact CB-CD1 4.07Å; I14-L113 HydrophobicContact CB-CG 4.11Å; I14-L113 HydrophobicContact CG2-CD1 3.37Å; I14-L113 HydrophobicContact CG2-CD2 3.89Å; I14-L113 HydrophobicContact CG2-CG 3.6Å; I14-I116 HydrophobicContact CD1-CB 3.82Å; I14-I116 HydrophobicContact CD1-CD1 4.03Å; I14-I116 HydrophobicContact CD1-CG2 3.45Å; I14-I116 VanDerWaalsContact CD1-CG2 3.45Å; I14-I116 HydrophobicContact CG1-CB 4.42Å; I14-I116 HydrophobicContact CG1-CG2 4.3Å; I14-W132 HydrophobicContact CB-CH2 4.24Å; I14-W132 HydrophobicContact CB-CZ2 3.77Å; I14-W132 HydrophobicContact CD1-CE3 4.3Å; I14-W132 HydrophobicContact CD1-CH2 3.54Å; I14-W132 HydrophobicContact CD1-CZ2 3.74Å; I14-W132 HydrophobicContact CD1-CZ3 3.79Å; I14-W132 HydrophobicContact CG1-CD2 4.44Å; I14-W132 HydrophobicContact CG1-CH2 3.84Å; I14-W132 HydrophobicContact CG1-CZ2 3.47Å; I14-W132 VanDerWaalsContact CG1-CZ2 3.47Å; I14-W132 HydrophobicContact CG1-CZ3 4.41Å; I14-W132 HydrophobicContact CG2-CH2 3.48Å; I14-W132 VanDerWaalsContact CG2-CH2 3.48Å; I14-W132 HydrophobicContact CG2-CZ2 3.2Å | ||
| 15 | Q | 91.3 | Very high | 89.7 | Confident | 87 Ų | 87 | 49.9 Ų | 49.9 | 41% | 0.407 | 27% | 0.272 | S | S | . | . | trans | -108.8 | 149.6 | 175.7 | -60.1 | -55.6 | -58.6 | 0 | 0 | 111.4 | C13 Q18 | C13-Q15 PolarHBondContact O-N 2.86Å; C13-Q15 PolarHBondContact O-NE2 3.4Å; C13-Q15 PolarHBondContact SG-NE2 2.76Å; Q15-Q18 HydrophobicContact CB-CG 4.37Å; Q15-Q18 VanDerWaalsContact O-CB 3.28Å; Q15-Q18 WeakPolarHBondContact O-CB 3.27Å; Q15-Q18 WeakPolarHBondContact O-CG 3.37Å; Q15-Q18 PolarHBondContact O-N 3.29Å | ||
| 16 | P | 95.4 | Very high | 89.7 | Confident | 37 Ų | 37 | 48 Ų | 48 | 24% | 0.24 | 27% | 0.265 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -52.8 | 143.3 | 167.1 | -27.3 | 37.2 | 0 | 0 | 0 | 112.9 | Q18 A90 D92 L113 Y136 | P16-Q18 VanDerWaalsContact C-N 3.28Å; P16-Q18 PolarHBondContact O-N 3.05Å; P16-A90 CarbonylContact C-O 3.47Å; P16-D92 WeakPolarHBondContact CB-OD1 3.17Å; P16-D92 VanDerWaalsContact CG-OD1 3.25Å; P16-D92 WeakPolarHBondContact CG-OD1 3.14Å; P16-L113 HydrophobicContact CG-CD2 4.05Å; P16-Y136 HydrophobicContact CB-CE2 3.64Å |
| 17 | G | 95.1 | Very high | 89.8 | Confident | 0 Ų | 0 | 47.2 Ų | 47.2 | 0% | 0 | 26% | 0.261 | C | S | . | . | T | Hydrogen-bonded Turn | trans | 85.4 | -12.3 | -175 | 0 | 0 | 0 | 0 | 0 | 114.6 | R89 A90 K135 | G17-R89 PolarHBondContact O-NH1 3.46Å; G17-R89 VanDerWaalsContact O-NH1 3.13Å; G17-A90 PolarHBondContact N-O 3.11Å; G17-K135 CarbonylContact O-C 3.57Å; G17-K135 WeakPolarHBondContact O-CA 3.49Å; G17-K135 PolarHBondContact O-N 2.83Å; G17-K135 VanDerWaalsContact O-O 3.08Å |
| 18 | Q | 94.9 | Very high | 89.9 | Confident | 28 Ų | 28 | 46 Ų | 46 | 13% | 0.131 | 25% | 0.254 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -74.8 | 159.2 | 171.9 | -69.3 | -177 | -33.8 | 0 | 0 | 111.5 | Q15 P16 R89 A90 W132 G133 G134 | Q15-Q18 HydrophobicContact CB-CG 4.37Å; Q15-Q18 VanDerWaalsContact O-CB 3.28Å; Q15-Q18 WeakPolarHBondContact O-CB 3.27Å; Q15-Q18 WeakPolarHBondContact O-CG 3.37Å; Q15-Q18 PolarHBondContact O-N 3.29Å; P16-Q18 VanDerWaalsContact C-N 3.28Å; P16-Q18 PolarHBondContact O-N 3.05Å; Q18-R89 WeakPolarHBondContact O-CA 3.44Å; Q18-A90 PolarHBondContact O-N 2.82Å; Q18-W132 HydrophobicContact CB-CH2 4.32Å; Q18-W132 HydrophobicContact CB-CZ2 3.4Å; Q18-W132 VanDerWaalsContact CB-CZ2 3.4Å; Q18-W132 VanDerWaalsContact CD-NE1 3.35Å; Q18-W132 HydrophobicContact CG-CZ2 4.39Å; Q18-G133 CarbonylContact C-O 3.54Å; Q18-G133 VanDerWaalsContact CA-O 3.24Å; Q18-G133 WeakPolarHBondContact CA-O 3.45Å; Q18-G134 WeakPolarHBondContact CG-O 3.38Å |
| 19 | S | 95.1 | Very high | 90 | Very high | 14 Ų | 14 | 41.7 Ų | 41.7 | 10% | 0.098 | 24% | 0.241 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -138.7 | 134.2 | 178.6 | -58.3 | 0 | 0 | 0 | 0 | 111.1 | I88 R89 G133 | S19-I88 CarbonylContact C-O 3.53Å; S19-I88 VanDerWaalsContact CA-O 3.32Å; S19-I88 WeakPolarHBondContact CA-O 2.99Å; S19-R89 WeakPolarHBondContact OG-CG 3.48Å; S19-R89 PolarHBondContact OG-NH1 3.12Å; S19-G133 PolarHBondContact N-O 2.86Å; S19-G133 PolarHBondContact O-N 2.86Å; S19-G133 VanDerWaalsContact O-N 3.16Å |
| 20 | L | 95.6 | Very high | 90.4 | Very high | 1 Ų | 1 | 44.3 Ų | 44.3 | 1% | 0.005 | 25% | 0.251 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.4 | 128.4 | 160 | -177.1 | 53.1 | 0 | 0 | 0 | 108.1 | I22 L33 M35 R87 I88 I119 V130 S131 W132 | L20-I22 HydrophobicContact CD1-CD1 4.35Å; L20-I22 HydrophobicContact CD1-CG1 4.11Å; L20-I22 HydrophobicContact CD2-CD1 3.72Å; L20-I22 HydrophobicContact CD2-CG1 4.36Å; L20-I22 HydrophobicContact CG-CD1 3.88Å; L20-I22 HydrophobicContact CG-CG1 3.98Å; L20-L33 HydrophobicContact CD2-CD1 3.78Å; L20-L33 HydrophobicContact CD2-CD2 3.76Å; L20-L33 HydrophobicContact CD2-CG 4.4Å; L20-M35 HydrophobicContact CB-CE 4.39Å; L20-M35 HydrophobicContact CD2-CE 3.82Å; L20-R87 CarbonylContact O-C 3.2Å; L20-R87 VanDerWaalsContact O-CA 3.26Å; L20-R87 WeakPolarHBondContact O-CA 3.29Å; L20-I88 HydrophobicContact CB-CB 4.26Å; L20-I88 HydrophobicContact CD2-CD1 4.29Å; L20-I88 PolarHBondContact N-O 2.84Å; L20-I88 PolarHBondContact O-N 2.86Å; L20-I119 HydrophobicContact CD1-CD1 3.88Å; L20-I119 HydrophobicContact CD2-CD1 4.1Å; L20-I119 HydrophobicContact CD2-CG2 4.3Å; L20-V130 HydrophobicContact CD1-CG1 4.02Å; L20-S131 WeakPolarHBondContact CA-O 3.5Å; L20-W132 HydrophobicContact CB-CE3 3.52Å; L20-W132 HydrophobicContact CB-CZ3 3.61Å; L20-W132 HydrophobicContact CD1-CE3 4.22Å; L20-W132 HydrophobicContact CG-CE3 4.33Å |
| 21 | H | 95.8 | Very high | 91.6 | Very high | 19 Ų | 19 | 36.4 Ų | 36.4 | 9% | 0.088 | 22% | 0.215 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -123 | 120.4 | 173.8 | -177.7 | -161.3 | 0 | 0 | 0 | 109.8 | R23 D85 R87 H129 V130 S131 | H21-R23 VanDerWaalsContact CE1-CZ 3.46Å; H21-R23 PolarHBondContact CE1-NE 2.81Å; H21-R23 PolarHBondContact CE1-NH2 2.79Å; H21-R23 PolarHBondContact NE2-NE 3Å; H21-D85 IonicContact CD2-OD1 2.79Å; H21-D85 IonicContact CD2-OD2 2.84Å; H21-D85 IonicContact CE1-OD2 3.25Å; H21-D85 IonicContact NE2-OD1 2.65Å; H21-D85 PolarHBondContact NE2-OD1 3.14Å; H21-D85 IonicContact NE2-OD2 2.82Å; H21-D85 PolarHBondContact NE2-OD2 2.85Å; H21-R87 PolarHBondContact CE1-NH2 3.19Å; H21-R87 PolarHBondContact NE2-NH2 2.98Å; H21-H129 AromaticContact CG-ND1 3.94Å; H21-H129 AromaticContact ND1-CE1 3.52Å; H21-H129 AromaticContact ND1-ND1 3.64Å; H21-V130 CarbonylContact O-C 3.56Å; H21-V130 WeakPolarHBondContact O-CA 3.48Å; H21-S131 PolarHBondContact N-O 3.37Å; H21-S131 PolarHBondContact O-N 2.85Å |
| 22 | I | 97.5 | Very high | 93.3 | Very high | 2 Ų | 2 | 33.9 Ų | 33.9 | 1% | 0.01 | 18% | 0.178 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -121.2 | 129.7 | 179.3 | -61.6 | 159 | 0 | 0 | 0 | 108.4 | L20 L33 F84 L86 I121 L127 H129 V130 | L20-I22 HydrophobicContact CD1-CD1 4.35Å; L20-I22 HydrophobicContact CD1-CG1 4.11Å; L20-I22 HydrophobicContact CD2-CD1 3.72Å; L20-I22 HydrophobicContact CD2-CG1 4.36Å; L20-I22 HydrophobicContact CG-CD1 3.88Å; L20-I22 HydrophobicContact CG-CG1 3.98Å; I22-L33 HydrophobicContact CD1-CD1 4Å; I22-L33 HydrophobicContact CD1-CD2 4.17Å; I22-F84 HydrophobicContact CG2-CE2 3.91Å; I22-F84 HydrophobicContact CG2-CZ 4.19Å; I22-L86 HydrophobicContact CB-CB 4.3Å; I22-L86 HydrophobicContact CD1-CD2 4.09Å; I22-L86 PolarHBondContact N-O 2.89Å; I22-L86 PolarHBondContact O-N 3.02Å; I22-I121 HydrophobicContact CD1-CD1 3.63Å; I22-I121 HydrophobicContact CD1-CG1 4.44Å; I22-I121 HydrophobicContact CG1-CD1 4Å; I22-I121 HydrophobicContact CG2-CD1 4.43Å; I22-L127 HydrophobicContact CG2-CD2 3.73Å; I22-H129 CarbonylContact C-O 3.56Å; I22-H129 VanDerWaalsContact CA-O 3.29Å; I22-H129 WeakPolarHBondContact CA-O 3.29Å; I22-V130 HydrophobicContact CG1-CG1 4.25Å; I22-V130 HydrophobicContact CG1-CG2 4.36Å; I22-V130 HydrophobicContact CG2-CG2 4.46Å |
| 23 | R | 97.3 | Very high | 94.9 | Very high | 88 Ų | 88 | 30.3 Ų | 30.3 | 33% | 0.332 | 15% | 0.153 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -123.2 | 137.7 | 163.6 | -59.6 | -177.1 | -179.7 | 141.2 | -5 | 109.6 | H21 F84 D85 N128 H129 D230 | H21-R23 VanDerWaalsContact CE1-CZ 3.46Å; H21-R23 PolarHBondContact CE1-NE 2.81Å; H21-R23 PolarHBondContact CE1-NH2 2.79Å; H21-R23 PolarHBondContact NE2-NE 3Å; R23-F84 WeakPolarHBondContact CA-O 3.27Å; R23-D85 HydrophobicContact CG-CB 4.43Å; R23-D85 WeakPolarHBondContact CG-OD2 3.49Å; R23-D85 IonicContact CZ-OD2 3.71Å; R23-D85 IonicContact NE-OD2 2.76Å; R23-D85 PolarHBondContact NE-OD2 2.87Å; R23-D85 IonicContact NH2-OD2 2.65Å; R23-N128 PolarHBondContact O-N 2.91Å; R23-H129 HydrophobicContact CB-CB 4.05Å; R23-H129 HydrophobicContact CG-CB 4.47Å; R23-H129 PolarHBondContact N-O 3.25Å; R23-H129 PolarHBondContact O-N 3.39Å; R23-D230 IonicContact CZ-OD2 3.61Å; R23-D230 IonicContact NH2-OD1 3.42Å; R23-D230 IonicContact NH2-OD2 3.06Å; R23-D230 PolarHBondContact NH2-OD2 3.03Å |
| 24 | G | 97.3 | Very high | 95.9 | Very high | 1 Ų | 1 | 28.2 Ų | 28.2 | 1% | 0.01 | 14% | 0.139 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -165.7 | -174.5 | -176.5 | 0 | 0 | 0 | 0 | 0 | 112.3 | P83 F84 E126 N128 | G24-P83 CarbonylContact O-C 3.22Å; G24-P83 VanDerWaalsContact O-CA 3.27Å; G24-P83 WeakPolarHBondContact O-CA 3.46Å; G24-F84 VanDerWaalsContact C-CE1 3.46Å; G24-F84 PolarHBondContact N-O 3.26Å; G24-F84 VanDerWaalsContact O-CD1 3.29Å; G24-F84 WeakPolarHBondContact O-CD1 3.2Å; G24-F84 PolarHBondContact O-N 3.48Å; G24-E126 CarbonylContact C-O 3.55Å; G24-E126 WeakPolarHBondContact CA-O 3.49Å; G24-N128 WeakPolarHBondContact CA-OD1 3.44Å |
| 25 | V | 97.8 | Very high | 96.3 | Very high | 27 Ų | 27 | 28.2 Ų | 28.2 | 16% | 0.164 | 14% | 0.139 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 129 | 174 | -179.3 | 0 | 0 | 0 | 0 | 108.1 | L27 V125 E126 | V25-L27 HydrophobicContact CG1-CD2 4.13Å; V25-L27 PolarHBondContact O-N 2.94Å; V25-V125 WeakPolarHBondContact O-CA 3.46Å; V25-E126 HydrophobicContact CB-CB 4.34Å; V25-E126 PolarHBondContact N-O 3.35Å; V25-E126 PolarHBondContact O-N 3Å |
| 26 | L | 96.9 | Very high | 96.6 | Very high | 3 Ų | 3 | 24 Ų | 24 | 2% | 0.016 | 12% | 0.119 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -74.6 | 119.2 | 173.2 | 173.7 | 68.1 | 0 | 0 | 0 | 109 | F31 R53 L78 E80 N81 E82 | L26-F31 HydrophobicContact CD1-CD1 3.75Å; L26-F31 HydrophobicContact CD1-CE1 4.28Å; L26-R53 HydrophobicContact CD2-CB 4.09Å; L26-R53 HydrophobicContact CD2-CG 3.99Å; L26-L78 HydrophobicContact CD2-CB 3.71Å; L26-E80 CarbonylContact O-C 3.38Å; L26-E80 WeakPolarHBondContact O-CA 3.49Å; L26-N81 PolarHBondContact O-N 3.42Å; L26-E82 PolarHBondContact N-O 2.86Å |
| 27 | L | 96.6 | Very high | 96.5 | Very high | 74 Ų | 74 | 24.5 Ų | 24.5 | 39% | 0.387 | 12% | 0.121 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -97.8 | -10.5 | -176.5 | -60.9 | -179 | 0 | 0 | 0 | 114 | V25 D124 E126 | V25-L27 HydrophobicContact CG1-CD2 4.13Å; V25-L27 PolarHBondContact O-N 2.94Å; L27-D124 HydrophobicContact CB-CB 4.48Å; L27-D124 PolarHBondContact N-O 3.11Å; L27-E126 HydrophobicContact CD1-CB 4.08Å; L27-E126 HydrophobicContact CD2-CB 4.41Å; L27-E126 HydrophobicContact CG-CB 4.29Å |
| 28 | G | 95.4 | Very high | 96.5 | Very high | 11 Ų | 11 | 25 Ų | 25 | 11% | 0.113 | 13% | 0.127 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -161.1 | -135.7 | -173 | 0 | 0 | 0 | 0 | 0 | 114.2 | R53 D124 | G28-R53 VanDerWaalsContact O-CD 3.27Å; G28-R53 WeakPolarHBondContact O-CD 3.47Å; G28-R53 PolarHBondContact O-NE 3.33Å; G28-D124 VanDerWaalsContact CA-CB 3.49Å |
| 29 | E | 95.3 | Very high | 96.4 | Very high | 79 Ų | 79 | 26.6 Ų | 26.6 | 37% | 0.369 | 14% | 0.141 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -92.3 | -34.2 | -169.2 | -68.4 | -53.2 | 142.9 | 0 | 0 | 113.3 | R53 K54 D124 | E29-R53 WeakPolarHBondContact O-CB 3.39Å; E29-R53 PolarHBondContact O-N 3.33Å; E29-R53 IonicContact OE1-CZ 2.94Å; E29-R53 IonicContact OE1-NE 2.63Å; E29-R53 IonicContact OE1-NH2 2.65Å; E29-R53 PolarHBondContact OE1-NH2 2.87Å; E29-R53 IonicContact OE2-CZ 3.96Å; E29-R53 IonicContact OE2-NE 3.17Å; E29-K54 WeakPolarHBondContact OE2-CB 3.33Å; E29-K54 PolarHBondContact OE2-N 2.93Å; E29-D124 PolarHBondContact N-OD2 2.93Å |
| 30 | K | 96.7 | Very high | 96.3 | Very high | 79 Ų | 79 | 32.5 Ų | 32.5 | 34% | 0.343 | 17% | 0.165 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -150.5 | 136.2 | -172.6 | -178.7 | -168 | 167.3 | -152.9 | 0 | 111.8 | E32 S50 F51 R52 G123 D124 | K30-E32 WeakPolarHBondContact CE-OE2 3.31Å; K30-E32 IonicContact NZ-OE2 3.98Å; K30-E32 PolarHBondContact NZ-OE2 3Å; K30-S50 WeakPolarHBondContact CE-OG 3.39Å; K30-F51 VanDerWaalsContact CA-O 3.27Å; K30-F51 WeakPolarHBondContact CA-O 3.42Å; K30-F51 WeakPolarHBondContact CG-O 3.47Å; K30-R52 HydrophobicContact CG-CG 4.33Å; K30-G123 CarbonylContact O-C 3.57Å; K30-G123 WeakPolarHBondContact O-CA 3.22Å; K30-D124 PolarHBondContact N-OD2 2.78Å; K30-D124 PolarHBondContact O-N 2.96Å |
| 31 | F | 98 | Very high | 95.9 | Very high | 2 Ų | 2 | 38 Ų | 38 | 1% | 0.009 | 20% | 0.195 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -127.9 | 162.1 | 156 | 76.3 | -88 | 0 | 0 | 0 | 110.4 | L26 F51 L78 F84 I121 N122 V125 | L26-F31 HydrophobicContact CD1-CD1 3.75Å; L26-F31 HydrophobicContact CD1-CE1 4.28Å; F31-F51 HydrophobicContact CD1-CB 3.87Å; F31-F51 HydrophobicContact CD1-CD2 4.48Å; F31-F51 HydrophobicContact CD1-CG 4.42Å; F31-F51 AromaticContact CD2-CD2 3.99Å; F31-F51 HydrophobicContact CD2-CD2 3.99Å; F31-F51 HydrophobicContact CE1-CB 3.49Å; F31-F51 VanDerWaalsContact CE1-CB 3.49Å; F31-F51 HydrophobicContact CE1-CD1 4.44Å; F31-F51 AromaticContact CE1-CD2 3.84Å; F31-F51 HydrophobicContact CE1-CD2 3.84Å; F31-F51 AromaticContact CE1-CG 3.67Å; F31-F51 HydrophobicContact CE1-CG 3.67Å; F31-F51 HydrophobicContact CE2-CB 4.39Å; F31-F51 AromaticContact CE2-CD2 3.25Å; F31-F51 HydrophobicContact CE2-CD2 3.25Å; F31-F51 AromaticContact CE2-CE2 3.68Å; F31-F51 HydrophobicContact CE2-CE2 3.68Å; F31-F51 AromaticContact CE2-CG 3.98Å; F31-F51 HydrophobicContact CE2-CG 3.98Å; F31-F51 HydrophobicContact CG-CB 4.47Å; F31-F51 HydrophobicContact CZ-CB 3.79Å; F31-F51 HydrophobicContact CZ-CD1 4.14Å; F31-F51 AromaticContact CZ-CD2 3.16Å; F31-F51 HydrophobicContact CZ-CD2 3.16Å; F31-F51 AromaticContact CZ-CE2 3.7Å; F31-F51 HydrophobicContact CZ-CE2 3.7Å; F31-F51 AromaticContact CZ-CG 3.42Å; F31-F51 HydrophobicContact CZ-CG 3.42Å; F31-F51 VanDerWaalsContact CZ-CG 3.42Å; F31-F51 HydrophobicContact CZ-CZ 4.37Å; F31-F51 PolarHBondContact N-O 3.33Å; F31-F51 PolarHBondContact O-N 3.02Å; F31-L78 HydrophobicContact CE1-CD1 3.99Å; F31-L78 HydrophobicContact CZ-CD1 4.48Å; F31-F84 HydrophobicContact CE1-CE1 4.25Å; F31-F84 HydrophobicContact CE1-CZ 4.23Å; F31-F84 HydrophobicContact CE2-CE2 4.4Å; F31-F84 HydrophobicContact CE2-CZ 4.19Å; F31-F84 HydrophobicContact CZ-CE1 4.27Å; F31-F84 AromaticContact CZ-CE2 3.95Å; F31-F84 HydrophobicContact CZ-CE2 3.95Å; F31-F84 AromaticContact CZ-CZ 3.81Å; F31-F84 HydrophobicContact CZ-CZ 3.81Å; F31-I121 HydrophobicContact CD2-CG2 4.47Å; F31-N122 CarbonylContact C-O 3.5Å; F31-N122 VanDerWaalsContact CA-O 3.24Å; F31-N122 WeakPolarHBondContact CA-O 3Å; F31-N122 VanDerWaalsContact CB-O 3.3Å; F31-N122 WeakPolarHBondContact CB-O 3.17Å; F31-V125 HydrophobicContact CB-CB 3.84Å; F31-V125 HydrophobicContact CB-CG1 3.81Å; F31-V125 HydrophobicContact CD1-CB 4.47Å; F31-V125 HydrophobicContact CG-CB 4.12Å; F31-V125 HydrophobicContact CG-CG1 4.31Å |
| 32 | E | 98 | Very high | 95.6 | Very high | 38 Ų | 38 | 42.6 Ų | 42.6 | 18% | 0.178 | 22% | 0.22 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -137.8 | 142.8 | -179.1 | 57.6 | -175.9 | -145.8 | 0 | 0 | 110.9 | K30 H48 M49 I121 N122 | K30-E32 WeakPolarHBondContact CE-OE2 3.31Å; K30-E32 IonicContact NZ-OE2 3.98Å; K30-E32 PolarHBondContact NZ-OE2 3Å; E32-H48 IonicContact OE2-CE1 2.84Å; E32-M49 CarbonylContact C-O 3.48Å; E32-M49 VanDerWaalsContact CA-O 3.29Å; E32-M49 WeakPolarHBondContact CA-O 3.29Å; E32-I121 CarbonylContact O-C 3.59Å; E32-I121 VanDerWaalsContact O-CA 3.25Å; E32-I121 WeakPolarHBondContact O-CA 3.49Å; E32-N122 HydrophobicContact CG-CB 3.77Å; E32-N122 PolarHBondContact N-O 2.81Å; E32-N122 PolarHBondContact O-N 2.65Å; E32-N122 PolarHBondContact OE1-ND2 3.23Å; E32-N122 VanDerWaalsContact OE1-ND2 3.08Å |
| 33 | L | 98.1 | Very high | 95.6 | Very high | 0 Ų | 0 | 44.5 Ų | 44.5 | 0% | 0 | 23% | 0.23 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -113.3 | 130.3 | 171.3 | 168.6 | 71.8 | 0 | 0 | 0 | 107.7 | L20 I22 M49 L86 I88 I119 R120 I121 | L20-L33 HydrophobicContact CD2-CD1 3.78Å; L20-L33 HydrophobicContact CD2-CD2 3.76Å; L20-L33 HydrophobicContact CD2-CG 4.4Å; I22-L33 HydrophobicContact CD1-CD1 4Å; I22-L33 HydrophobicContact CD1-CD2 4.17Å; L33-M49 HydrophobicContact CB-CB 4.41Å; L33-M49 PolarHBondContact N-O 3.37Å; L33-M49 PolarHBondContact O-N 2.91Å; L33-L86 HydrophobicContact CD2-CD2 4.47Å; L33-I88 HydrophobicContact CD2-CD1 3.05Å; L33-I119 HydrophobicContact CD1-CG2 3.63Å; L33-R120 CarbonylContact C-O 3.58Å; L33-R120 WeakPolarHBondContact CA-O 3.37Å; L33-I121 HydrophobicContact CD1-CD1 4.21Å; L33-I121 HydrophobicContact CD1-CG1 3.6Å |
| 34 | N | 97.8 | Very high | 95.6 | Very high | 2 Ų | 2 | 41.5 Ų | 41.5 | 1% | 0.011 | 22% | 0.221 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -126.1 | 122.4 | 178.6 | -55.7 | -61.1 | 0 | 0 | 0 | 109 | M36 M45 H48 I119 R120 | N34-M36 HydrophobicContact CB-CG 3.79Å; N34-M36 HydrophobicContact CB-SD 3.99Å; N34-M45 HydrophobicContact CB-SD 4.16Å; N34-H48 PolarHBondContact OD1-ND1 2.8Å; N34-I119 CarbonylContact O-C 3.59Å; N34-I119 WeakPolarHBondContact O-CA 3.42Å; N34-R120 HydrophobicContact CB-CB 4.32Å; N34-R120 PolarHBondContact N-O 3.07Å; N34-R120 PolarHBondContact O-N 2.85Å |
| 35 | M | 96.9 | Very high | 95.6 | Very high | 0 Ų | 0 | 42 Ų | 42 | 0% | 0 | 22% | 0.222 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -96.6 | 116.2 | 164.1 | -67.2 | -175.1 | -175.9 | 0 | 0 | 107.6 | I14 L20 M45 P46 F47 I88 F95 I116 F118 I119 W132 | I14-M35 HydrophobicContact CD1-SD 4.27Å; L20-M35 HydrophobicContact CB-CE 4.39Å; L20-M35 HydrophobicContact CD2-CE 3.82Å; M35-M45 WeakPolarHBondContact O-CA 3.32Å; M35-P46 VanDerWaalsContact O-CD 3.3Å; M35-P46 WeakPolarHBondContact O-CD 3.46Å; M35-F47 HydrophobicContact CB-CB 4.13Å; M35-F47 HydrophobicContact CE-CD1 4.21Å; M35-F47 HydrophobicContact CG-CB 4.47Å; M35-F47 HydrophobicContact CG-CD1 4.26Å; M35-F47 PolarHBondContact N-O 3.44Å; M35-F47 HydrophobicContact SD-CB 4.28Å; M35-F47 HydrophobicContact SD-CD1 3.94Å; M35-I88 HydrophobicContact CE-CB 4.37Å; M35-I88 HydrophobicContact CE-CD1 4.43Å; M35-I88 HydrophobicContact CE-CG2 3.86Å; M35-F95 HydrophobicContact CE-CE1 4.21Å; M35-F95 HydrophobicContact CE-CZ 4.38Å; M35-F95 HydrophobicContact SD-CE1 3.9Å; M35-F95 HydrophobicContact SD-CE2 4.08Å; M35-F95 HydrophobicContact SD-CZ 3.5Å; M35-F95 WeakPolarHBondContact SD-CZ 3.38Å; M35-I116 HydrophobicContact CB-CD1 3.91Å; M35-I116 HydrophobicContact CB-CG1 4.11Å; M35-I116 HydrophobicContact CB-CG2 3.73Å; M35-I116 HydrophobicContact CG-CG2 4.33Å; M35-I116 HydrophobicContact SD-CD1 3.92Å; M35-F118 WeakPolarHBondContact CA-O 3.46Å; M35-I119 HydrophobicContact CG-CG1 4.47Å; M35-W132 HydrophobicContact CE-CZ3 3.9Å |
| 36 | M | 96.3 | Very high | 95.5 | Very high | 0 Ų | 0 | 41 Ų | 41 | 0% | 0 | 22% | 0.217 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 153.3 | -164.6 | -49.6 | -177.8 | -58.9 | 0 | 0 | 111.4 | L6 N34 G38 D44 M45 S117 F118 R120 | L6-M36 HydrophobicContact CD1-CE 3.74Å; N34-M36 HydrophobicContact CB-CG 3.79Å; N34-M36 HydrophobicContact CB-SD 3.99Å; M36-G38 VanDerWaalsContact CB-O 3.29Å; M36-G38 WeakPolarHBondContact CB-O 3.38Å; M36-G38 WeakPolarHBondContact CE-O 3.34Å; M36-D44 WeakPolarHBondContact CA-O 3.36Å; M36-M45 HydrophobicContact CG-CG 4.11Å; M36-S117 PolarHBondContact O-N 2.76Å; M36-F118 HydrophobicContact CB-CB 4.3Å; M36-F118 HydrophobicContact CE-CB 3.92Å; M36-F118 PolarHBondContact N-O 3.47Å; M36-F118 PolarHBondContact O-N 2.89Å; M36-R120 HydrophobicContact CE-CB 3.48Å; M36-R120 VanDerWaalsContact CE-CB 3.48Å; M36-R120 HydrophobicContact CE-CG 4.41Å; M36-R120 HydrophobicContact SD-CB 4.03Å |
| 37 | T | 95.1 | Very high | 95.6 | Very high | 46 Ų | 46 | 40.8 Ų | 40.8 | 28% | 0.282 | 22% | 0.216 | S | C | . | . | S | Bend | trans | -78.8 | -20.6 | 175.8 | 59.9 | 0 | 0 | 0 | 0 | 113.5 | D44 P46 S115 S117 | T37-D44 HydrophobicContact CG2-CB 3.72Å; T37-D44 PolarHBondContact N-O 2.84Å; T37-D44 PolarHBondContact OG1-N 3.47Å; T37-D44 PolarHBondContact OG1-O 3.48Å; T37-P46 HydrophobicContact CG2-CG 3.86Å; T37-S115 WeakPolarHBondContact CA-O 3.49Å; T37-S117 PolarHBondContact O-OG 2.99Å |
| 38 | G | 93.9 | Very high | 95.7 | Very high | 12 Ų | 12 | 38 Ų | 38 | 12% | 0.124 | 20% | 0.201 | C | C | . | . | S | Bend | trans | -149 | -165.6 | 175.8 | 0 | 0 | 0 | 0 | 0 | 111.5 | M36 D43 F118 | M36-G38 VanDerWaalsContact CB-O 3.29Å; M36-G38 WeakPolarHBondContact CB-O 3.38Å; M36-G38 WeakPolarHBondContact CE-O 3.34Å; G38-D43 WeakPolarHBondContact CA-OD2 3.45Å; G38-F118 VanDerWaalsContact CA-CD2 3.48Å; G38-F118 WeakPolarHBondContact O-CB 3.41Å; G38-F118 VanDerWaalsContact O-CD2 3.28Å; G38-F118 WeakPolarHBondContact O-CD2 3.38Å; G38-F118 WeakPolarHBondContact O-CG 3.17Å |
| 39 | S | 92.1 | Very high | 95.8 | Very high | 61 Ų | 61 | 37.5 Ų | 37.5 | 43% | 0.427 | 20% | 0.195 | S | C | . | . | S | Bend | trans | -101.6 | -7.1 | -174.5 | 54.8 | 0 | 0 | 0 | 0 | 114.4 | D43 | S39-D43 PolarHBondContact N-OD2 3.36Š|
| 40 | K | 93.4 | Very high | 96 | Very high | 137 Ų | 137 | 33.8 Ų | 33.8 | 60% | 0.596 | 18% | 0.178 | S | C | * | . | S | Bend | trans | -91.9 | 154.5 | -176.8 | -58 | 178.1 | 179.7 | 176.2 | 0 | 110.7 | N42 D43 | K40-N42 VanDerWaalsContact CB-OD1 3.25Å; K40-N42 WeakPolarHBondContact CB-OD1 3.41Å; K40-N42 PolarHBondContact O-N 2.73Å; K40-D43 WeakPolarHBondContact CB-OD2 3.31Å; K40-D43 PolarHBondContact N-OD2 3.41Å; K40-D43 WeakPolarHBondContact O-CB 3.43Å; K40-D43 PolarHBondContact O-N 2.95Å; K40-D43 VanDerWaalsContact O-N 3.13Å |
| 41 | D | 87.5 | Confident | 96.1 | Very high | 118 Ų | 118 | 30.1 Ų | 30.1 | 63% | 0.631 | 16% | 0.162 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -64.4 | -24.6 | -178.5 | -72.1 | -37.5 | 0 | 0 | 0 | 114.6 | R120 | D41-R120 IonicContact OD1-CZ 3.51Å; D41-R120 IonicContact OD1-NH1 2.81Å; D41-R120 PolarHBondContact OD1-NH1 2.94Å; D41-R120 IonicContact OD1-NH2 2.81Å; D41-R120 PolarHBondContact OD1-NH2 2.87Å |
| 42 | N | 90.5 | Very high | 96 | Very high | 115 Ų | 115 | 32.7 Ų | 32.7 | 62% | 0.615 | 17% | 0.172 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -93.7 | -1.8 | 178.7 | 67.7 | -32.6 | 0 | 0 | 0 | 113.4 | K40 | K40-N42 VanDerWaalsContact CB-OD1 3.25Å; K40-N42 WeakPolarHBondContact CB-OD1 3.41Å; K40-N42 PolarHBondContact O-N 2.73Å |
| 43 | D | 95.9 | Very high | 95.9 | Very high | 41 Ų | 41 | 34.1 Ų | 34.1 | 22% | 0.219 | 18% | 0.175 | C | C | . | . | S | Bend | trans | -69.1 | 148.6 | 174 | -68.6 | -33.7 | 0 | 0 | 0 | 109.6 | G38 S39 K40 | G38-D43 WeakPolarHBondContact CA-OD2 3.45Å; S39-D43 PolarHBondContact N-OD2 3.36Å; K40-D43 WeakPolarHBondContact CB-OD2 3.31Å; K40-D43 PolarHBondContact N-OD2 3.41Å; K40-D43 WeakPolarHBondContact O-CB 3.43Å; K40-D43 PolarHBondContact O-N 2.95Å; K40-D43 VanDerWaalsContact O-N 3.13Å |
| 44 | D | 97.5 | Very high | 95.7 | Very high | 26 Ų | 26 | 42.2 Ų | 42.2 | 14% | 0.139 | 21% | 0.211 | C | C | . | . | trans | -57.2 | 142.7 | 179.4 | -82.2 | 15.4 | 0 | 0 | 0 | 111.1 | M36 T37 P46 M63 S64 N65 Q111 | M36-D44 WeakPolarHBondContact CA-O 3.36Å; T37-D44 HydrophobicContact CG2-CB 3.72Å; T37-D44 PolarHBondContact N-O 2.84Å; T37-D44 PolarHBondContact OG1-N 3.47Å; T37-D44 PolarHBondContact OG1-O 3.48Å; D44-P46 WeakPolarHBondContact O-CD 3.4Å; D44-M63 WeakPolarHBondContact CA-O 3.3Å; D44-S64 WeakPolarHBondContact OD1-CA 3.26Å; D44-S64 WeakPolarHBondContact OD2-CA 3.26Å; D44-S64 WeakPolarHBondContact OD2-CB 3.3Å; D44-S64 PolarHBondContact OD2-OG 3Å; D44-N65 PolarHBondContact OD1-N 2.68Å; D44-Q111 PolarHBondContact OD2-NE2 2.75Å | ||
| 45 | M | 97 | Very high | 95.7 | Very high | 10 Ų | 10 | 46.5 Ų | 46.5 | 5% | 0.049 | 23% | 0.233 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -118.2 | 88.1 | 177.1 | -53.1 | -174.1 | -151.6 | 0 | 0 | 109.3 | N34 M35 M36 F47 S62 M63 W68 | N34-M45 HydrophobicContact CB-SD 4.16Å; M35-M45 WeakPolarHBondContact O-CA 3.32Å; M36-M45 HydrophobicContact CG-CG 4.11Å; M45-F47 PolarHBondContact O-N 3.2Å; M45-F47 VanDerWaalsContact O-N 3.09Å; M45-S62 CarbonylContact O-C 3.57Å; M45-S62 VanDerWaalsContact O-CA 3.24Å; M45-S62 WeakPolarHBondContact O-CA 3.3Å; M45-M63 HydrophobicContact CB-CB 4.16Å; M45-M63 HydrophobicContact CE-CE 4.26Å; M45-M63 HydrophobicContact CE-SD 4.23Å; M45-M63 HydrophobicContact CG-CB 4.45Å; M45-M63 PolarHBondContact N-O 3.06Å; M45-M63 PolarHBondContact O-N 3.41Å; M45-W68 HydrophobicContact SD-CH2 4.16Å |
| 46 | P | 97.4 | Very high | 95.7 | Very high | 6 Ų | 6 | 52.6 Ų | 52.6 | 4% | 0.039 | 26% | 0.26 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -50.7 | -32.3 | 174.6 | -33.2 | 37.3 | 0 | 0 | 0 | 113.5 | M35 T37 D44 S62 Q111 S115 I116 | M35-P46 VanDerWaalsContact O-CD 3.3Å; M35-P46 WeakPolarHBondContact O-CD 3.46Å; T37-P46 HydrophobicContact CG2-CG 3.86Å; D44-P46 WeakPolarHBondContact O-CD 3.4Å; P46-S62 WeakPolarHBondContact O-CB 3.28Å; P46-S62 PolarHBondContact O-OG 2.87Å; P46-Q111 HydrophobicContact CB-CB 3.99Å; P46-Q111 HydrophobicContact CG-CB 4.09Å; P46-S115 WeakPolarHBondContact CG-OG 3.4Å; P46-I116 HydrophobicContact CB-CD1 4.02Å; P46-I116 HydrophobicContact CB-CG1 3.74Å; P46-I116 HydrophobicContact CG-CG1 3.78Å |
| 47 | F | 98.2 | Very high | 95.8 | Very high | 0 Ų | 0 | 53.9 Ų | 53.9 | 0% | 0 | 27% | 0.268 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -143.7 | 119.1 | 174.6 | -177.9 | -116.4 | 0 | 0 | 0 | 111.7 | M35 M45 M49 M60 I88 F95 V97 Y107 | M35-F47 HydrophobicContact CB-CB 4.13Å; M35-F47 HydrophobicContact CE-CD1 4.21Å; M35-F47 HydrophobicContact CG-CB 4.47Å; M35-F47 HydrophobicContact CG-CD1 4.26Å; M35-F47 PolarHBondContact N-O 3.44Å; M35-F47 HydrophobicContact SD-CB 4.28Å; M35-F47 HydrophobicContact SD-CD1 3.94Å; M45-F47 PolarHBondContact O-N 3.2Å; M45-F47 VanDerWaalsContact O-N 3.09Å; F47-M49 HydrophobicContact CE1-CB 3.93Å; F47-M49 HydrophobicContact CE1-SD 4.22Å; F47-M49 HydrophobicContact CZ-CB 3.9Å; F47-M49 HydrophobicContact CZ-CG 4.3Å; F47-M49 HydrophobicContact CZ-SD 3.91Å; F47-M60 HydrophobicContact CE2-CB 4.12Å; F47-M60 HydrophobicContact CE2-CG 3.97Å; F47-M60 HydrophobicContact CE2-SD 4.45Å; F47-M60 HydrophobicContact CZ-CG 4.17Å; F47-I88 HydrophobicContact CE1-CD1 3.92Å; F47-I88 HydrophobicContact CE1-CG2 4.31Å; F47-F95 HydrophobicContact CB-CD2 4.16Å; F47-F95 HydrophobicContact CB-CE2 3.68Å; F47-F95 HydrophobicContact CD1-CD2 4.17Å; F47-F95 HydrophobicContact CD1-CE2 4.25Å; F47-F95 AromaticContact CD2-CD2 4Å; F47-F95 HydrophobicContact CD2-CD2 4Å; F47-F95 HydrophobicContact CD2-CE2 4.38Å; F47-F95 HydrophobicContact CE2-CD2 4.4Å; F47-F95 AromaticContact CG-CD2 3.86Å; F47-F95 HydrophobicContact CG-CD2 3.86Å; F47-F95 AromaticContact CG-CE2 3.88Å; F47-F95 HydrophobicContact CG-CE2 3.88Å; F47-V97 HydrophobicContact CZ-CG2 4.44Å; F47-Y107 AromaticContact CD2-CD1 3.44Å; F47-Y107 HydrophobicContact CD2-CD1 3.44Å; F47-Y107 VanDerWaalsContact CD2-CD1 3.44Å; F47-Y107 HydrophobicContact CD2-CD2 4.48Å; F47-Y107 AromaticContact CD2-CE1 3.65Å; F47-Y107 HydrophobicContact CD2-CE1 3.65Å; F47-Y107 AromaticContact CD2-CG 3.89Å; F47-Y107 HydrophobicContact CD2-CG 3.89Å; F47-Y107 AromaticContact CE2-CD1 3.7Å; F47-Y107 HydrophobicContact CE2-CD1 3.7Å; F47-Y107 HydrophobicContact CE2-CD2 4.15Å; F47-Y107 HydrophobicContact CE2-CE1 4.24Å; F47-Y107 AromaticContact CE2-CG 3.63Å; F47-Y107 HydrophobicContact CE2-CG 3.63Å |
| 48 | H | 98.5 | Very high | 95.9 | Very high | 16 Ų | 16 | 51.7 Ų | 51.7 | 7% | 0.074 | 26% | 0.255 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -112.8 | 134.8 | 169.6 | 169.2 | 75.3 | 0 | 0 | 0 | 108.7 | E32 N34 S50 M60 N61 W68 | E32-H48 IonicContact OE2-CE1 2.84Å; N34-H48 PolarHBondContact OD1-ND1 2.8Å; H48-S50 WeakPolarHBondContact NE2-CB 3.49Å; H48-M60 CarbonylContact O-C 3.59Å; H48-M60 WeakPolarHBondContact O-CA 3.4Å; H48-N61 PolarHBondContact N-O 3.25Å; H48-N61 PolarHBondContact O-N 2.87Å; H48-W68 HydrophobicContact CB-CH2 3.58Å; H48-W68 HydrophobicContact CB-CZ3 3.5Å; H48-W68 AromaticContact CD2-CH2 3.71Å; H48-W68 AromaticContact CD2-CZ3 3.9Å; H48-W68 AromaticContact CG-CH2 3.41Å; H48-W68 VanDerWaalsContact CG-CH2 3.41Å; H48-W68 AromaticContact CG-CZ3 3.72Å; H48-W68 AromaticContact ND1-CH2 3.8Å |
| 49 | M | 98.5 | Very high | 96.1 | Very high | 0 Ų | 0 | 51.2 Ų | 51.2 | 0% | 0 | 25% | 0.249 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -135.5 | 117.4 | 175.7 | -169.6 | 171.7 | -159 | 0 | 0 | 110.1 | E32 L33 F47 F51 C58 V59 M60 I88 V97 L104 | E32-M49 CarbonylContact C-O 3.48Å; E32-M49 VanDerWaalsContact CA-O 3.29Å; E32-M49 WeakPolarHBondContact CA-O 3.29Å; L33-M49 HydrophobicContact CB-CB 4.41Å; L33-M49 PolarHBondContact N-O 3.37Å; L33-M49 PolarHBondContact O-N 2.91Å; F47-M49 HydrophobicContact CE1-CB 3.93Å; F47-M49 HydrophobicContact CE1-SD 4.22Å; F47-M49 HydrophobicContact CZ-CB 3.9Å; F47-M49 HydrophobicContact CZ-CG 4.3Å; F47-M49 HydrophobicContact CZ-SD 3.91Å; M49-F51 HydrophobicContact CE-CE1 4.15Å; M49-F51 HydrophobicContact CE-CE2 4.19Å; M49-F51 HydrophobicContact CE-CZ 3.56Å; M49-F51 HydrophobicContact CG-CD2 4.4Å; M49-F51 HydrophobicContact CG-CE2 3.7Å; M49-F51 HydrophobicContact CG-CZ 4.06Å; M49-F51 HydrophobicContact SD-CE2 3.79Å; M49-F51 HydrophobicContact SD-CZ 3.67Å; M49-C58 HydrophobicContact CE-CB 4.46Å; M49-C58 WeakPolarHBondContact CE-SG 3.36Å; M49-C58 WeakPolarHBondContact CG-SG 3.19Å; M49-V59 CarbonylContact C-O 3.54Å; M49-V59 WeakPolarHBondContact CA-O 3.46Å; M49-M60 HydrophobicContact CB-CG 4.24Å; M49-M60 HydrophobicContact CE-CG 4.16Å; M49-M60 HydrophobicContact CE-SD 3.88Å; M49-M60 HydrophobicContact CG-CG 3.81Å; M49-M60 HydrophobicContact SD-CG 4.41Å; M49-I88 HydrophobicContact SD-CD1 4.23Å; M49-V97 HydrophobicContact CE-CB 4.45Å; M49-V97 HydrophobicContact CE-CG1 3.68Å; M49-V97 HydrophobicContact SD-CG1 4.06Å; M49-L104 HydrophobicContact CE-CD2 3.7Å |
| 50 | S | 98.3 | Very high | 96.4 | Very high | 0 Ų | 0 | 48.3 Ų | 48.3 | 0% | 0 | 23% | 0.229 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -116.2 | 118.5 | -179.6 | 168.9 | 0 | 0 | 0 | 0 | 110.9 | K30 H48 R52 C58 V59 | K30-S50 WeakPolarHBondContact CE-OG 3.39Å; H48-S50 WeakPolarHBondContact NE2-CB 3.49Å; S50-R52 PolarHBondContact OG-NE 2.83Å; S50-C58 CarbonylContact O-C 3.5Å; S50-C58 VanDerWaalsContact O-CA 3.29Å; S50-C58 WeakPolarHBondContact O-CA 3.4Å; S50-V59 PolarHBondContact N-O 2.82Å; S50-V59 PolarHBondContact O-N 3.29Å |
| 51 | F | 98 | Very high | 96.7 | Very high | 3 Ų | 3 | 42 Ų | 42 | 1% | 0.013 | 20% | 0.201 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -90.9 | 122.5 | 173.3 | -64.9 | -96.1 | 0 | 0 | 0 | 109 | K30 F31 M49 C58 I76 L78 L86 L99 L104 | K30-F51 VanDerWaalsContact CA-O 3.27Å; K30-F51 WeakPolarHBondContact CA-O 3.42Å; K30-F51 WeakPolarHBondContact CG-O 3.47Å; F31-F51 HydrophobicContact CD1-CB 3.87Å; F31-F51 HydrophobicContact CD1-CD2 4.48Å; F31-F51 HydrophobicContact CD1-CG 4.42Å; F31-F51 AromaticContact CD2-CD2 3.99Å; F31-F51 HydrophobicContact CD2-CD2 3.99Å; F31-F51 HydrophobicContact CE1-CB 3.49Å; F31-F51 VanDerWaalsContact CE1-CB 3.49Å; F31-F51 HydrophobicContact CE1-CD1 4.44Å; F31-F51 AromaticContact CE1-CD2 3.84Å; F31-F51 HydrophobicContact CE1-CD2 3.84Å; F31-F51 AromaticContact CE1-CG 3.67Å; F31-F51 HydrophobicContact CE1-CG 3.67Å; F31-F51 HydrophobicContact CE2-CB 4.39Å; F31-F51 AromaticContact CE2-CD2 3.25Å; F31-F51 HydrophobicContact CE2-CD2 3.25Å; F31-F51 AromaticContact CE2-CE2 3.68Å; F31-F51 HydrophobicContact CE2-CE2 3.68Å; F31-F51 AromaticContact CE2-CG 3.98Å; F31-F51 HydrophobicContact CE2-CG 3.98Å; F31-F51 HydrophobicContact CG-CB 4.47Å; F31-F51 HydrophobicContact CZ-CB 3.79Å; F31-F51 HydrophobicContact CZ-CD1 4.14Å; F31-F51 AromaticContact CZ-CD2 3.16Å; F31-F51 HydrophobicContact CZ-CD2 3.16Å; F31-F51 AromaticContact CZ-CE2 3.7Å; F31-F51 HydrophobicContact CZ-CE2 3.7Å; F31-F51 AromaticContact CZ-CG 3.42Å; F31-F51 HydrophobicContact CZ-CG 3.42Å; F31-F51 VanDerWaalsContact CZ-CG 3.42Å; F31-F51 HydrophobicContact CZ-CZ 4.37Å; F31-F51 PolarHBondContact N-O 3.33Å; F31-F51 PolarHBondContact O-N 3.02Å; M49-F51 HydrophobicContact CE-CE1 4.15Å; M49-F51 HydrophobicContact CE-CE2 4.19Å; M49-F51 HydrophobicContact CE-CZ 3.56Å; M49-F51 HydrophobicContact CG-CD2 4.4Å; M49-F51 HydrophobicContact CG-CE2 3.7Å; M49-F51 HydrophobicContact CG-CZ 4.06Å; M49-F51 HydrophobicContact SD-CE2 3.79Å; M49-F51 HydrophobicContact SD-CZ 3.67Å; F51-C58 HydrophobicContact CD1-CB 4.13Å; F51-C58 HydrophobicContact CE1-CB 4.25Å; F51-I76 HydrophobicContact CD1-CD1 4.38Å; F51-L78 HydrophobicContact CB-CD1 4.35Å; F51-L78 HydrophobicContact CD1-CD1 3.83Å; F51-L78 HydrophobicContact CG-CD1 4.34Å; F51-L86 HydrophobicContact CE2-CD1 4.49Å; F51-L86 HydrophobicContact CE2-CD2 3.67Å; F51-L86 HydrophobicContact CZ-CD1 3.72Å; F51-L86 HydrophobicContact CZ-CD2 3.71Å; F51-L86 HydrophobicContact CZ-CG 4.34Å; F51-L99 HydrophobicContact CE1-CD1 4.12Å; F51-L99 HydrophobicContact CE1-CD2 4.23Å; F51-L104 HydrophobicContact CE1-CD2 4.32Å |
| 52 | R | 97.3 | Very high | 97.2 | Very high | 56 Ų | 56 | 36.7 Ų | 36.7 | 21% | 0.211 | 17% | 0.174 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -122.1 | 106.9 | -176.2 | -54.9 | -179.1 | -170.8 | 176.3 | 5.6 | 109.3 | K30 S50 D55 K56 T57 | K30-R52 HydrophobicContact CG-CG 4.33Å; S50-R52 PolarHBondContact OG-NE 2.83Å; R52-D55 HydrophobicContact CB-CB 4.26Å; R52-K56 PolarHBondContact O-N 2.67Å; R52-K56 VanDerWaalsContact O-N 3.11Å; R52-T57 WeakPolarHBondContact CB-O 3.28Å; R52-T57 PolarHBondContact N-O 2.95Å; R52-T57 PolarHBondContact O-N 2.79Å; R52-T57 VanDerWaalsContact O-N 3.11Å |
| 53 | R | 95.6 | Very high | 97.5 | Very high | 67 Ų | 67 | 32.1 Ų | 32.1 | 25% | 0.253 | 15% | 0.149 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -64.3 | -54.3 | -173.3 | -168.9 | -179.7 | 68.1 | 92.7 | -16.6 | 112.1 | L26 G28 E29 D55 K56 E80 | L26-R53 HydrophobicContact CD2-CB 4.09Å; L26-R53 HydrophobicContact CD2-CG 3.99Å; G28-R53 VanDerWaalsContact O-CD 3.27Å; G28-R53 WeakPolarHBondContact O-CD 3.47Å; G28-R53 PolarHBondContact O-NE 3.33Å; E29-R53 WeakPolarHBondContact O-CB 3.39Å; E29-R53 PolarHBondContact O-N 3.33Å; E29-R53 IonicContact OE1-CZ 2.94Å; E29-R53 IonicContact OE1-NE 2.63Å; E29-R53 IonicContact OE1-NH2 2.65Å; E29-R53 PolarHBondContact OE1-NH2 2.87Å; E29-R53 IonicContact OE2-CZ 3.96Å; E29-R53 IonicContact OE2-NE 3.17Å; R53-D55 VanDerWaalsContact C-N 3.3Å; R53-D55 PolarHBondContact O-N 2.73Å; R53-K56 PolarHBondContact O-N 2.78Å; R53-E80 IonicContact CZ-OE2 3.99Å; R53-E80 IonicContact NE-OE2 3.74Å; R53-E80 IonicContact NH2-OE2 2.67Å; R53-E80 PolarHBondContact NH2-OE2 2.65Å |
| 54 | K | 94.8 | Very high | 97.6 | Very high | 171 Ų | 171 | 32.5 Ų | 32.5 | 74% | 0.743 | 16% | 0.155 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -52.9 | -46.4 | 179.6 | -171.2 | 173.7 | -179.2 | 179 | 0 | 112.8 | E29 K56 | E29-K54 WeakPolarHBondContact OE2-CB 3.33Å; E29-K54 PolarHBondContact OE2-N 2.93Å; K54-K56 PolarHBondContact O-N 2.92Å |
| 55 | D | 95.9 | Very high | 97.5 | Very high | 91 Ų | 91 | 38 Ų | 38 | 49% | 0.487 | 18% | 0.184 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -81 | -4.8 | -178.4 | -59 | -21.1 | 0 | 0 | 0 | 112.7 | R52 R53 T57 | R52-D55 HydrophobicContact CB-CB 4.26Å; R53-D55 VanDerWaalsContact C-N 3.3Å; R53-D55 PolarHBondContact O-N 2.73Å; D55-T57 PolarHBondContact O-N 3.09Å; D55-T57 VanDerWaalsContact O-N 3.13Å; D55-T57 PolarHBondContact O-OG1 3.41Å |
| 56 | K | 97.4 | Very high | 97.3 | Very high | 129 Ų | 129 | 39.9 Ų | 39.9 | 56% | 0.561 | 21% | 0.206 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 48.3 | 39.6 | -174.1 | -62 | -176.4 | -179.5 | -179.7 | 0 | 112.2 | R52 R53 K54 K75 I76 | R52-K56 PolarHBondContact O-N 2.67Å; R52-K56 VanDerWaalsContact O-N 3.11Å; R53-K56 PolarHBondContact O-N 2.78Å; K54-K56 PolarHBondContact O-N 2.92Å; K56-K75 WeakPolarHBondContact O-CA 3.46Å; K56-I76 CarbonylContact C-O 3.57Å; K56-I76 WeakPolarHBondContact CB-O 3.41Å; K56-I76 PolarHBondContact O-N 2.9Å |
| 57 | T | 97.9 | Very high | 97.3 | Very high | 27 Ų | 27 | 46.9 Ų | 46.9 | 17% | 0.166 | 24% | 0.238 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -134.5 | 138.6 | -170.3 | -61.4 | 0 | 0 | 0 | 0 | 110.5 | R52 D55 V59 R73 K74 I76 | R52-T57 WeakPolarHBondContact CB-O 3.28Å; R52-T57 PolarHBondContact N-O 2.95Å; R52-T57 PolarHBondContact O-N 2.79Å; R52-T57 VanDerWaalsContact O-N 3.11Å; D55-T57 PolarHBondContact O-N 3.09Å; D55-T57 VanDerWaalsContact O-N 3.13Å; D55-T57 PolarHBondContact O-OG1 3.41Å; T57-V59 HydrophobicContact CG2-CG2 3.99Å; T57-R73 HydrophobicContact CG2-CB 4.05Å; T57-R73 HydrophobicContact CG2-CG 4.33Å; T57-K74 CarbonylContact C-O 3.56Å; T57-K74 WeakPolarHBondContact CA-O 3.32Å; T57-I76 VanDerWaalsContact C-CG1 3.49Å |
| 58 | C | 98 | Very high | 97.3 | Very high | 0 Ų | 0 | 52.5 Ų | 52.5 | 0% | 0 | 26% | 0.26 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.1 | 130.2 | 161 | -176.3 | 0 | 0 | 0 | 0 | 109 | M49 S50 F51 R73 K74 I76 L104 | M49-C58 HydrophobicContact CE-CB 4.46Å; M49-C58 WeakPolarHBondContact CE-SG 3.36Å; M49-C58 WeakPolarHBondContact CG-SG 3.19Å; S50-C58 CarbonylContact O-C 3.5Å; S50-C58 VanDerWaalsContact O-CA 3.29Å; S50-C58 WeakPolarHBondContact O-CA 3.4Å; F51-C58 HydrophobicContact CD1-CB 4.13Å; F51-C58 HydrophobicContact CE1-CB 4.25Å; C58-R73 WeakPolarHBondContact O-CA 3.28Å; C58-K74 PolarHBondContact N-O 3.24Å; C58-K74 PolarHBondContact O-N 2.66Å; C58-I76 HydrophobicContact CB-CG1 4.22Å; C58-I76 HydrophobicContact CB-CG2 3.64Å; C58-L104 HydrophobicContact CB-CD2 4.34Å |
| 59 | V | 98.4 | Very high | 97.2 | Very high | 1 Ų | 1 | 53.7 Ų | 53.7 | 1% | 0.006 | 28% | 0.276 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -110.8 | 129.6 | 178.1 | -175.5 | 0 | 0 | 0 | 0 | 108.8 | M49 S50 T57 E71 E72 R73 | M49-V59 CarbonylContact C-O 3.54Å; M49-V59 WeakPolarHBondContact CA-O 3.46Å; S50-V59 PolarHBondContact N-O 2.82Å; S50-V59 PolarHBondContact O-N 3.29Å; T57-V59 HydrophobicContact CG2-CG2 3.99Å; V59-E71 HydrophobicContact CG1-CB 4.01Å; V59-E71 HydrophobicContact CG1-CG 3.88Å; V59-E72 CarbonylContact C-O 3.59Å; V59-E72 WeakPolarHBondContact CA-O 3.26Å; V59-R73 HydrophobicContact CG1-CG 4.49Å; V59-R73 HydrophobicContact CG2-CG 4.23Å |
| 60 | M | 98.6 | Very high | 97.2 | Very high | 0 Ų | 0 | 62 Ų | 62 | 0% | 0 | 31% | 0.312 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.4 | 144.7 | 174.8 | -62.9 | 149.6 | -67.7 | 0 | 0 | 110.7 | F47 H48 M49 E72 K74 C105 Y107 | F47-M60 HydrophobicContact CE2-CB 4.12Å; F47-M60 HydrophobicContact CE2-CG 3.97Å; F47-M60 HydrophobicContact CE2-SD 4.45Å; F47-M60 HydrophobicContact CZ-CG 4.17Å; H48-M60 CarbonylContact O-C 3.59Å; H48-M60 WeakPolarHBondContact O-CA 3.4Å; M49-M60 HydrophobicContact CB-CG 4.24Å; M49-M60 HydrophobicContact CE-CG 4.16Å; M49-M60 HydrophobicContact CE-SD 3.88Å; M49-M60 HydrophobicContact CG-CG 3.81Å; M49-M60 HydrophobicContact SD-CG 4.41Å; M60-E72 HydrophobicContact CE-CB 4.29Å; M60-E72 PolarHBondContact N-O 2.98Å; M60-E72 PolarHBondContact O-N 2.88Å; M60-K74 HydrophobicContact CE-CB 4.4Å; M60-K74 HydrophobicContact CE-CG 3.65Å; M60-C105 PolarHBondContact SD-SG 2.85Å; M60-Y107 HydrophobicContact CB-CD2 3.82Å; M60-Y107 HydrophobicContact CB-CE2 3.93Å |
| 61 | N | 98.4 | Very high | 97.2 | Very high | 4 Ų | 4 | 65.8 Ų | 65.8 | 2% | 0.021 | 33% | 0.33 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -160.8 | 176.7 | 177.6 | -152.1 | -10.4 | 0 | 0 | 0 | 111 | H48 W68 G69 K70 Y107 R110 | H48-N61 PolarHBondContact N-O 3.25Å; H48-N61 PolarHBondContact O-N 2.87Å; N61-W68 HydrophobicContact CB-CE3 3.78Å; N61-W68 HydrophobicContact CB-CZ3 3.97Å; N61-G69 PolarHBondContact ND2-O 3.28Å; N61-G69 WeakPolarHBondContact OD1-CA 3.25Å; N61-G69 PolarHBondContact OD1-N 3.45Å; N61-G69 PolarHBondContact OD1-O 2.74Å; N61-K70 PolarHBondContact OD1-O 3.16Å; N61-Y107 WeakPolarHBondContact CA-OH 3.42Å; N61-Y107 PolarHBondContact O-OH 3.42Å; N61-R110 PolarHBondContact OD1-NH1 3.03Å |
| 62 | S | 98.4 | Very high | 97.2 | Very high | 7 Ų | 7 | 68.6 Ų | 68.6 | 5% | 0.049 | 34% | 0.343 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.4 | 144.1 | 166.8 | -53.4 | 0 | 0 | 0 | 0 | 109 | M45 P46 G69 Y107 | M45-S62 CarbonylContact O-C 3.57Å; M45-S62 VanDerWaalsContact O-CA 3.24Å; M45-S62 WeakPolarHBondContact O-CA 3.3Å; P46-S62 WeakPolarHBondContact O-CB 3.28Å; P46-S62 PolarHBondContact O-OG 2.87Å; S62-G69 PolarHBondContact O-N 3.45Å; S62-Y107 PolarHBondContact N-OH 3.34Å; S62-Y107 VanDerWaalsContact N-OH 3.15Å; S62-Y107 PolarHBondContact OG-OH 2.9Å |
| 63 | M | 98 | Very high | 97.3 | Very high | 19 Ų | 19 | 72.2 Ų | 72.2 | 9% | 0.094 | 36% | 0.356 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.5 | 127.4 | 172.1 | -177.2 | -169.1 | -71.3 | 0 | 0 | 109.3 | D44 M45 Q67 W68 Q111 | D44-M63 WeakPolarHBondContact CA-O 3.3Å; M45-M63 HydrophobicContact CB-CB 4.16Å; M45-M63 HydrophobicContact CE-CE 4.26Å; M45-M63 HydrophobicContact CE-SD 4.23Å; M45-M63 HydrophobicContact CG-CB 4.45Å; M45-M63 PolarHBondContact N-O 3.06Å; M45-M63 PolarHBondContact O-N 3.41Å; M63-Q67 WeakPolarHBondContact CA-O 3.43Å; M63-W68 HydrophobicContact CB-CD2 4.13Å; M63-W68 HydrophobicContact CB-CE3 3.8Å; M63-W68 HydrophobicContact CB-CH2 4.25Å; M63-W68 HydrophobicContact CB-CZ3 3.85Å; M63-W68 HydrophobicContact CE-CD2 3.83Å; M63-W68 HydrophobicContact CE-CE3 4.5Å; M63-W68 HydrophobicContact CE-CG 4.28Å; M63-W68 HydrophobicContact CE-CH2 4.06Å; M63-W68 HydrophobicContact CE-CZ2 3.33Å; M63-Q111 PolarHBondContact O-OE1 2.68Å |
| 64 | S | 97 | Very high | 97.4 | Very high | 49 Ų | 49 | 73.1 Ų | 73.1 | 34% | 0.343 | 36% | 0.362 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -130.3 | 135.6 | 170.3 | -172.8 | 0 | 0 | 0 | 0 | 111 | D44 G66 Q67 | D44-S64 WeakPolarHBondContact OD1-CA 3.26Å; D44-S64 WeakPolarHBondContact OD2-CA 3.26Å; D44-S64 WeakPolarHBondContact OD2-CB 3.3Å; D44-S64 PolarHBondContact OD2-OG 3Å; S64-G66 PolarHBondContact O-N 2.77Å; S64-Q67 PolarHBondContact N-O 2.95Å; S64-Q67 PolarHBondContact O-N 3.01Å |
| 65 | N | 94.9 | Very high | 97.6 | Very high | 142 Ų | 142 | 73.6 Ų | 73.6 | 76% | 0.759 | 36% | 0.364 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 50.5 | 41.4 | -176.1 | -63.5 | -39.5 | 0 | 0 | 0 | 112.7 | D44 Q67 | D44-N65 PolarHBondContact OD1-N 2.68Å; N65-Q67 PolarHBondContact O-N 3.35Å |
| 66 | G | 93.7 | Very high | 97.6 | Very high | 49 Ų | 49 | 69.7 Ų | 69.7 | 51% | 0.505 | 34% | 0.343 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 72.2 | 4 | -179 | 0 | 0 | 0 | 0 | 0 | 115.4 | S64 | S64-G66 PolarHBondContact O-N 2.77Š|
| 67 | Q | 97.2 | Very high | 97.4 | Very high | 153 Ų | 153 | 68 Ų | 68 | 72% | 0.715 | 35% | 0.347 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -107.7 | 129 | 179.4 | -61.9 | -171.9 | 6 | 0 | 0 | 111.3 | M63 S64 N65 | M63-Q67 WeakPolarHBondContact CA-O 3.43Å; S64-Q67 PolarHBondContact N-O 2.95Å; S64-Q67 PolarHBondContact O-N 3.01Å; N65-Q67 PolarHBondContact O-N 3.35Å |
| 68 | W | 97.7 | Very high | 97.3 | Very high | 119 Ų | 119 | 67.5 Ų | 67.5 | 45% | 0.451 | 34% | 0.344 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -76.4 | 137.1 | 173.1 | -73.4 | 108.5 | 0 | 0 | 0 | 111.2 | M45 H48 N61 M63 | M45-W68 HydrophobicContact SD-CH2 4.16Å; H48-W68 HydrophobicContact CB-CH2 3.58Å; H48-W68 HydrophobicContact CB-CZ3 3.5Å; H48-W68 AromaticContact CD2-CH2 3.71Å; H48-W68 AromaticContact CD2-CZ3 3.9Å; H48-W68 AromaticContact CG-CH2 3.41Å; H48-W68 VanDerWaalsContact CG-CH2 3.41Å; H48-W68 AromaticContact CG-CZ3 3.72Å; H48-W68 AromaticContact ND1-CH2 3.8Å; N61-W68 HydrophobicContact CB-CE3 3.78Å; N61-W68 HydrophobicContact CB-CZ3 3.97Å; M63-W68 HydrophobicContact CB-CD2 4.13Å; M63-W68 HydrophobicContact CB-CE3 3.8Å; M63-W68 HydrophobicContact CB-CH2 4.25Å; M63-W68 HydrophobicContact CB-CZ3 3.85Å; M63-W68 HydrophobicContact CE-CD2 3.83Å; M63-W68 HydrophobicContact CE-CE3 4.5Å; M63-W68 HydrophobicContact CE-CG 4.28Å; M63-W68 HydrophobicContact CE-CH2 4.06Å; M63-W68 HydrophobicContact CE-CZ2 3.33Å |
| 69 | G | 98 | Very high | 97.2 | Very high | 40 Ų | 40 | 72.9 Ų | 72.9 | 41% | 0.412 | 37% | 0.367 | S | S | . | . | trans | -76.6 | -162.5 | 169.8 | 0 | 0 | 0 | 0 | 0 | 113.3 | N61 S62 | N61-G69 PolarHBondContact ND2-O 3.28Å; N61-G69 WeakPolarHBondContact OD1-CA 3.25Å; N61-G69 PolarHBondContact OD1-N 3.45Å; N61-G69 PolarHBondContact OD1-O 2.74Å; S62-G69 PolarHBondContact O-N 3.45Å | ||
| 70 | K | 98 | Very high | 97.1 | Very high | 175 Ų | 175 | 76.7 Ų | 76.7 | 76% | 0.761 | 39% | 0.385 | S | S | * | . | trans | -72.4 | 126.1 | 174.8 | -176.5 | -178.8 | 177.5 | -175.8 | 0 | 110.9 | N61 R110 | N61-K70 PolarHBondContact OD1-O 3.16Å; K70-R110 VanDerWaalsContact O-CZ 3.25Å; K70-R110 PolarHBondContact O-NH1 3.49Å; K70-R110 PolarHBondContact O-NH2 3.5Å | ||
| 71 | E | 98.3 | Very high | 97 | Very high | 80 Ų | 80 | 81.9 Ų | 81.9 | 37% | 0.374 | 41% | 0.413 | S | S | . | . | trans | -68.5 | 143.7 | 175.6 | -67.3 | -174.8 | 152.8 | 0 | 0 | 112.6 | V59 R73 | V59-E71 HydrophobicContact CG1-CB 4.01Å; V59-E71 HydrophobicContact CG1-CG 3.88Å; E71-R73 IonicContact OE1-NH2 3.23Å; E71-R73 IonicContact OE2-CZ 3.44Å; E71-R73 IonicContact OE2-NE 3.99Å; E71-R73 PolarHBondContact OE2-NE 2.84Å; E71-R73 IonicContact OE2-NH2 3.53Å; E71-R73 PolarHBondContact OE2-NH2 2.76Å | ||
| 72 | E | 98.5 | Very high | 96.8 | Very high | 61 Ų | 61 | 85.7 Ų | 85.7 | 29% | 0.285 | 43% | 0.431 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -112.3 | 140.6 | 165.1 | -69.8 | 176.6 | -133.5 | 0 | 0 | 109.7 | V59 M60 Y107 R110 | V59-E72 CarbonylContact C-O 3.59Å; V59-E72 WeakPolarHBondContact CA-O 3.26Å; M60-E72 HydrophobicContact CE-CB 4.29Å; M60-E72 PolarHBondContact N-O 2.98Å; M60-E72 PolarHBondContact O-N 2.88Å; E72-Y107 WeakPolarHBondContact OE1-CE2 3.18Å; E72-R110 IonicContact OE1-CZ 3.8Å; E72-R110 IonicContact OE1-NH2 2.76Å; E72-R110 PolarHBondContact OE1-NH2 3.35Å |
| 73 | R | 98.4 | Very high | 96.7 | Very high | 132 Ų | 132 | 90 Ų | 90 | 50% | 0.498 | 46% | 0.458 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -130.8 | 134.4 | -171.2 | -64.1 | 179.6 | 170.1 | -115.4 | 10.7 | 110.8 | T57 C58 V59 E71 | T57-R73 HydrophobicContact CG2-CB 4.05Å; T57-R73 HydrophobicContact CG2-CG 4.33Å; C58-R73 WeakPolarHBondContact O-CA 3.28Å; V59-R73 HydrophobicContact CG1-CG 4.49Å; V59-R73 HydrophobicContact CG2-CG 4.23Å; E71-R73 IonicContact OE1-NH2 3.23Å; E71-R73 IonicContact OE2-CZ 3.44Å; E71-R73 IonicContact OE2-NE 3.99Å; E71-R73 PolarHBondContact OE2-NE 2.84Å; E71-R73 IonicContact OE2-NH2 3.53Å; E71-R73 PolarHBondContact OE2-NH2 2.76Å |
| 74 | K | 98.2 | Very high | 96.7 | Very high | 86 Ų | 86 | 89.4 Ų | 89.4 | 37% | 0.374 | 46% | 0.455 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.7 | 140.4 | 176.2 | -62.9 | -72.4 | 173.4 | 165.8 | 0 | 109.9 | T57 C58 M60 L104 C105 | T57-K74 CarbonylContact C-O 3.56Å; T57-K74 WeakPolarHBondContact CA-O 3.32Å; C58-K74 PolarHBondContact N-O 3.24Å; C58-K74 PolarHBondContact O-N 2.66Å; M60-K74 HydrophobicContact CE-CB 4.4Å; M60-K74 HydrophobicContact CE-CG 3.65Å; K74-L104 HydrophobicContact CB-CD1 3.9Å; K74-L104 HydrophobicContact CB-CG 4.33Å; K74-C105 HydrophobicContact CD-CB 3.93Å; K74-C105 HydrophobicContact CG-CB 3.8Å |
| 75 | K | 97.9 | Very high | 96.7 | Very high | 181 Ų | 181 | 87.5 Ų | 87.5 | 79% | 0.787 | 44% | 0.441 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -72.7 | 131.1 | 175.9 | -172 | 177.5 | -179.5 | 179.1 | 0 | 109.1 | K56 | K56-K75 WeakPolarHBondContact O-CA 3.46Å |
| 76 | I | 96.9 | Very high | 96.8 | Very high | 9 Ų | 9 | 80.8 Ų | 80.8 | 5% | 0.046 | 41% | 0.405 | C | S | . | . | trans | -128.3 | 159.7 | 175.7 | 59.1 | 105.8 | 0 | 0 | 0 | 110.4 | F51 K56 T57 C58 L78 L99 L104 | F51-I76 HydrophobicContact CD1-CD1 4.38Å; K56-I76 CarbonylContact C-O 3.57Å; K56-I76 WeakPolarHBondContact CB-O 3.41Å; K56-I76 PolarHBondContact O-N 2.9Å; T57-I76 VanDerWaalsContact C-CG1 3.49Å; C58-I76 HydrophobicContact CB-CG1 4.22Å; C58-I76 HydrophobicContact CB-CG2 3.64Å; I76-L78 HydrophobicContact CD1-CB 4.12Å; I76-L78 HydrophobicContact CD1-CD1 4.12Å; I76-L78 HydrophobicContact CD1-CG 3.94Å; I76-L99 HydrophobicContact CB-CD2 4.12Å; I76-L99 HydrophobicContact CG2-CD2 3.92Å; I76-L104 HydrophobicContact CG2-CD1 3.6Å; I76-L104 HydrophobicContact CG2-CD2 3.79Å; I76-L104 HydrophobicContact CG2-CG 4.37Å | ||
| 77 | S | 94 | Very high | 97 | Very high | 93 Ų | 93 | 78.8 Ų | 78.8 | 65% | 0.65 | 38% | 0.382 | S | S | * | . | trans | -132.6 | 84.2 | 174.1 | -179.4 | 0 | 0 | 0 | 0 | 109.1 | ||||
| 78 | L | 95.7 | Very high | 97 | Very high | 17 Ų | 17 | 71.6 Ų | 71.6 | 9% | 0.089 | 35% | 0.349 | C | S | . | . | trans | -104.6 | 146.4 | 167.6 | -65 | 178.6 | 0 | 0 | 0 | 108.9 | L26 F31 F51 I76 F84 L99 | L26-L78 HydrophobicContact CD2-CB 3.71Å; F31-L78 HydrophobicContact CE1-CD1 3.99Å; F31-L78 HydrophobicContact CZ-CD1 4.48Å; F51-L78 HydrophobicContact CB-CD1 4.35Å; F51-L78 HydrophobicContact CD1-CD1 3.83Å; F51-L78 HydrophobicContact CG-CD1 4.34Å; I76-L78 HydrophobicContact CD1-CB 4.12Å; I76-L78 HydrophobicContact CD1-CD1 4.12Å; I76-L78 HydrophobicContact CD1-CG 3.94Å; L78-F84 HydrophobicContact CD2-CB 3.91Å; L78-L99 HydrophobicContact CD1-CD2 4.5Å; L78-L99 HydrophobicContact CD2-CD1 4.2Å; L78-L99 HydrophobicContact CD2-CD2 4.09Å; L78-L99 HydrophobicContact CD2-CG 4.41Å; L78-L99 HydrophobicContact CG-CD2 4.22Å | ||
| 79 | K | 94.9 | Very high | 97 | Very high | 114 Ų | 114 | 66 Ų | 66 | 50% | 0.496 | 33% | 0.327 | S | S | . | . | trans | -119.9 | 152.9 | 176 | -68.9 | 163.9 | 179.7 | 175.4 | 0 | 109.4 | E82 | K79-E82 HydrophobicContact CB-CB 4.26Å; K79-E82 HydrophobicContact CB-CG 3.94Å; K79-E82 HydrophobicContact CD-CG 4.39Å; K79-E82 WeakPolarHBondContact CD-OE1 3.23Å; K79-E82 WeakPolarHBondContact CD-OE2 3.28Å; K79-E82 IonicContact NZ-OE1 2.83Å; K79-E82 PolarHBondContact NZ-OE1 2.86Å; K79-E82 IonicContact NZ-OE2 3.33Å; K79-E82 PolarHBondContact O-N 2.76Å | ||
| 80 | E | 96.4 | Very high | 97 | Very high | 80 Ų | 80 | 64 Ų | 64 | 37% | 0.374 | 31% | 0.308 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -64 | 139.9 | 176.1 | -158.9 | 179.8 | 139.2 | 0 | 0 | 110 | L26 R53 E82 | L26-E80 CarbonylContact O-C 3.38Å; L26-E80 WeakPolarHBondContact O-CA 3.49Å; R53-E80 IonicContact CZ-OE2 3.99Å; R53-E80 IonicContact NE-OE2 3.74Å; R53-E80 IonicContact NH2-OE2 2.67Å; R53-E80 PolarHBondContact NH2-OE2 2.65Å; E80-E82 PolarHBondContact O-N 3.19Å; E80-E82 VanDerWaalsContact O-N 3.16Å |
| 81 | N | 96.6 | Very high | 96.9 | Very high | 109 Ų | 109 | 57.1 Ų | 57.1 | 58% | 0.583 | 28% | 0.278 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 60.9 | 12.7 | -176.8 | -53.1 | -59.6 | 0 | 0 | 0 | 115.1 | L26 | L26-N81 PolarHBondContact O-N 3.42Š|
| 82 | E | 95.1 | Very high | 96.8 | Very high | 85 Ų | 85 | 59.1 Ų | 59.1 | 40% | 0.397 | 29% | 0.291 | S | S | . | . | trans | -96.9 | 141.8 | 170.4 | -72.4 | -169.4 | -172.2 | 0 | 0 | 111 | L26 K79 E80 | L26-E82 PolarHBondContact N-O 2.86Å; K79-E82 HydrophobicContact CB-CB 4.26Å; K79-E82 HydrophobicContact CB-CG 3.94Å; K79-E82 HydrophobicContact CD-CG 4.39Å; K79-E82 WeakPolarHBondContact CD-OE1 3.23Å; K79-E82 WeakPolarHBondContact CD-OE2 3.28Å; K79-E82 IonicContact NZ-OE1 2.83Å; K79-E82 PolarHBondContact NZ-OE1 2.86Å; K79-E82 IonicContact NZ-OE2 3.33Å; K79-E82 PolarHBondContact O-N 2.76Å; E80-E82 PolarHBondContact O-N 3.19Å; E80-E82 VanDerWaalsContact O-N 3.16Å | ||
| 83 | P | 96.3 | Very high | 96.7 | Very high | 96 Ų | 96 | 59.7 Ų | 59.7 | 62% | 0.623 | 30% | 0.302 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -69.9 | 149.8 | 175.2 | 30.5 | -34.8 | 0 | 0 | 0 | 110.9 | G24 | G24-P83 CarbonylContact O-C 3.22Å; G24-P83 VanDerWaalsContact O-CA 3.27Å; G24-P83 WeakPolarHBondContact O-CA 3.46Å |
| 84 | F | 96.9 | Very high | 96.7 | Very high | 7 Ų | 7 | 55.8 Ų | 55.8 | 3% | 0.031 | 29% | 0.288 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.3 | 153.6 | 171 | 71 | -89.9 | 0 | 0 | 0 | 111.6 | I22 R23 G24 F31 L78 L86 N100 V125 | I22-F84 HydrophobicContact CG2-CE2 3.91Å; I22-F84 HydrophobicContact CG2-CZ 4.19Å; R23-F84 WeakPolarHBondContact CA-O 3.27Å; G24-F84 VanDerWaalsContact C-CE1 3.46Å; G24-F84 PolarHBondContact N-O 3.26Å; G24-F84 VanDerWaalsContact O-CD1 3.29Å; G24-F84 WeakPolarHBondContact O-CD1 3.2Å; G24-F84 PolarHBondContact O-N 3.48Å; F31-F84 HydrophobicContact CE1-CE1 4.25Å; F31-F84 HydrophobicContact CE1-CZ 4.23Å; F31-F84 HydrophobicContact CE2-CE2 4.4Å; F31-F84 HydrophobicContact CE2-CZ 4.19Å; F31-F84 HydrophobicContact CZ-CE1 4.27Å; F31-F84 AromaticContact CZ-CE2 3.95Å; F31-F84 HydrophobicContact CZ-CE2 3.95Å; F31-F84 AromaticContact CZ-CZ 3.81Å; F31-F84 HydrophobicContact CZ-CZ 3.81Å; L78-F84 HydrophobicContact CD2-CB 3.91Å; F84-L86 HydrophobicContact CD2-CB 4.02Å; F84-L86 HydrophobicContact CE2-CB 4.03Å; F84-N100 VanDerWaalsContact CA-OD1 3.28Å; F84-N100 WeakPolarHBondContact CA-OD1 3.37Å; F84-V125 HydrophobicContact CE1-CG2 3.69Å; F84-V125 HydrophobicContact CZ-CG2 3.79Å |
| 85 | D | 96.6 | Very high | 96.7 | Very high | 10 Ų | 10 | 51.8 Ų | 51.8 | 5% | 0.053 | 27% | 0.271 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.6 | 115.4 | 170 | -172.1 | -76.6 | 0 | 0 | 0 | 108 | H21 R23 R87 L99 N100 Q101 | H21-D85 IonicContact CD2-OD1 2.79Å; H21-D85 IonicContact CD2-OD2 2.84Å; H21-D85 IonicContact CE1-OD2 3.25Å; H21-D85 IonicContact NE2-OD1 2.65Å; H21-D85 PolarHBondContact NE2-OD1 3.14Å; H21-D85 IonicContact NE2-OD2 2.82Å; H21-D85 PolarHBondContact NE2-OD2 2.85Å; R23-D85 HydrophobicContact CG-CB 4.43Å; R23-D85 WeakPolarHBondContact CG-OD2 3.49Å; R23-D85 IonicContact CZ-OD2 3.71Å; R23-D85 IonicContact NE-OD2 2.76Å; R23-D85 PolarHBondContact NE-OD2 2.87Å; R23-D85 IonicContact NH2-OD2 2.65Å; D85-R87 IonicContact OD1-CZ 3.77Å; D85-R87 IonicContact OD1-NE 3.87Å; D85-R87 PolarHBondContact OD1-NE 3Å; D85-R87 IonicContact OD1-NH2 2.81Å; D85-R87 PolarHBondContact OD1-NH2 2.86Å; D85-R87 VanDerWaalsContact OD1-NH2 3.17Å; D85-R87 IonicContact OD2-CZ 3.92Å; D85-R87 IonicContact OD2-NH2 2.91Å; D85-R87 PolarHBondContact OD2-NH2 2.88Å; D85-L99 CarbonylContact O-C 3.55Å; D85-L99 WeakPolarHBondContact O-CA 3.25Å; D85-N100 PolarHBondContact N-OD1 3.39Å; D85-N100 PolarHBondContact O-N 2.91Å; D85-Q101 VanDerWaalsContact CG-NE2 3.29Å; D85-Q101 PolarHBondContact OD1-NE2 2.85Å |
| 86 | L | 98 | Very high | 96.7 | Very high | 1 Ų | 1 | 44.2 Ų | 44.2 | 1% | 0.005 | 24% | 0.239 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -114.6 | 127.3 | 178.3 | 173.4 | 63.6 | 0 | 0 | 0 | 109.1 | I22 L33 F51 F84 I88 V97 F98 L99 | I22-L86 HydrophobicContact CB-CB 4.3Å; I22-L86 HydrophobicContact CD1-CD2 4.09Å; I22-L86 PolarHBondContact N-O 2.89Å; I22-L86 PolarHBondContact O-N 3.02Å; L33-L86 HydrophobicContact CD2-CD2 4.47Å; F51-L86 HydrophobicContact CE2-CD1 4.49Å; F51-L86 HydrophobicContact CE2-CD2 3.67Å; F51-L86 HydrophobicContact CZ-CD1 3.72Å; F51-L86 HydrophobicContact CZ-CD2 3.71Å; F51-L86 HydrophobicContact CZ-CG 4.34Å; F84-L86 HydrophobicContact CD2-CB 4.02Å; F84-L86 HydrophobicContact CE2-CB 4.03Å; L86-I88 HydrophobicContact CD1-CD1 4.46Å; L86-I88 HydrophobicContact CD1-CG1 4.31Å; L86-I88 HydrophobicContact CD2-CD1 4.27Å; L86-I88 HydrophobicContact CG-CD1 4.34Å; L86-I88 HydrophobicContact CG-CG1 4.49Å; L86-V97 HydrophobicContact CD1-CG1 3.66Å; L86-F98 WeakPolarHBondContact CA-O 3.45Å; L86-F98 WeakPolarHBondContact CD1-O 3.36Å; L86-L99 HydrophobicContact CD1-CD1 4.49Å |
| 87 | R | 97.5 | Very high | 96.8 | Very high | 7 Ų | 7 | 43.8 Ų | 43.8 | 3% | 0.026 | 24% | 0.236 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -125.5 | 133.6 | 173.4 | -60.4 | 173.3 | -163.7 | -116.4 | -11.3 | 110.3 | L20 H21 D85 V97 F98 D230 | L20-R87 CarbonylContact O-C 3.2Å; L20-R87 VanDerWaalsContact O-CA 3.26Å; L20-R87 WeakPolarHBondContact O-CA 3.29Å; H21-R87 PolarHBondContact CE1-NH2 3.19Å; H21-R87 PolarHBondContact NE2-NH2 2.98Å; D85-R87 IonicContact OD1-CZ 3.77Å; D85-R87 IonicContact OD1-NE 3.87Å; D85-R87 PolarHBondContact OD1-NE 3Å; D85-R87 IonicContact OD1-NH2 2.81Å; D85-R87 PolarHBondContact OD1-NH2 2.86Å; D85-R87 VanDerWaalsContact OD1-NH2 3.17Å; D85-R87 IonicContact OD2-CZ 3.92Å; D85-R87 IonicContact OD2-NH2 2.91Å; D85-R87 PolarHBondContact OD2-NH2 2.88Å; R87-V97 CarbonylContact O-C 3.47Å; R87-V97 WeakPolarHBondContact O-CA 3.27Å; R87-F98 HydrophobicContact CB-CB 4.24Å; R87-F98 HydrophobicContact CB-CD2 4.45Å; R87-F98 PolarHBondContact N-O 2.88Å; R87-F98 PolarHBondContact O-N 3.33Å; R87-D230 IonicContact CZ-OD1 3.8Å; R87-D230 VanDerWaalsContact CZ-OD1 3.29Å; R87-D230 IonicContact CZ-OD2 3.32Å; R87-D230 IonicContact NH1-OD1 2.9Å; R87-D230 PolarHBondContact NH1-OD1 3.37Å; R87-D230 IonicContact NH1-OD2 3.38Å; R87-D230 IonicContact NH2-OD1 3.39Å; R87-D230 PolarHBondContact NH2-OD1 2.86Å; R87-D230 IonicContact NH2-OD2 3.52Å; R87-D230 PolarHBondContact NH2-OD2 2.81Å |
| 88 | I | 97.6 | Very high | 97 | Very high | 1 Ų | 1 | 39.4 Ų | 39.4 | 1% | 0.005 | 21% | 0.206 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -126 | 106.6 | 174.7 | -64.3 | 155.2 | 0 | 0 | 0 | 106.9 | S19 L20 L33 M35 F47 M49 L86 F95 E96 V97 | S19-I88 CarbonylContact C-O 3.53Å; S19-I88 VanDerWaalsContact CA-O 3.32Å; S19-I88 WeakPolarHBondContact CA-O 2.99Å; L20-I88 HydrophobicContact CB-CB 4.26Å; L20-I88 HydrophobicContact CD2-CD1 4.29Å; L20-I88 PolarHBondContact N-O 2.84Å; L20-I88 PolarHBondContact O-N 2.86Å; L33-I88 HydrophobicContact CD2-CD1 3.05Å; M35-I88 HydrophobicContact CE-CB 4.37Å; M35-I88 HydrophobicContact CE-CD1 4.43Å; M35-I88 HydrophobicContact CE-CG2 3.86Å; F47-I88 HydrophobicContact CE1-CD1 3.92Å; F47-I88 HydrophobicContact CE1-CG2 4.31Å; M49-I88 HydrophobicContact SD-CD1 4.23Å; L86-I88 HydrophobicContact CD1-CD1 4.46Å; L86-I88 HydrophobicContact CD1-CG1 4.31Å; L86-I88 HydrophobicContact CD2-CD1 4.27Å; L86-I88 HydrophobicContact CG-CD1 4.34Å; L86-I88 HydrophobicContact CG-CG1 4.49Å; I88-F95 HydrophobicContact CG2-CB 3.88Å; I88-F95 HydrophobicContact CG2-CD1 3.5Å; I88-F95 HydrophobicContact CG2-CE1 4.25Å; I88-F95 HydrophobicContact CG2-CG 3.79Å; I88-E96 CarbonylContact C-O 3.56Å; I88-E96 WeakPolarHBondContact CA-O 3.26Å; I88-V97 HydrophobicContact CG1-CB 4.37Å; I88-V97 HydrophobicContact CG1-CG1 3.75Å; I88-V97 HydrophobicContact CG1-CG2 4.02Å; I88-V97 HydrophobicContact CG2-CG2 4.38Å |
| 89 | R | 97.2 | Very high | 97.1 | Very high | 1 Ų | 1 | 39.5 Ų | 39.5 | 0% | 0.004 | 21% | 0.206 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -93.8 | 127.3 | 179.7 | -175.9 | 169.4 | -174.5 | 76.4 | -9.9 | 109.2 | G17 Q18 S19 F95 E96 E271 L272 Q273 | G17-R89 PolarHBondContact O-NH1 3.46Å; G17-R89 VanDerWaalsContact O-NH1 3.13Å; Q18-R89 WeakPolarHBondContact O-CA 3.44Å; S19-R89 WeakPolarHBondContact OG-CG 3.48Å; S19-R89 PolarHBondContact OG-NH1 3.12Å; R89-F95 CarbonylContact O-C 3.58Å; R89-F95 VanDerWaalsContact O-CA 3.31Å; R89-F95 WeakPolarHBondContact O-CA 3.25Å; R89-E96 HydrophobicContact CB-CB 4.43Å; R89-E96 PolarHBondContact N-O 2.79Å; R89-E96 PolarHBondContact O-N 2.77Å; R89-E271 IonicContact CZ-OE1 3.89Å; R89-E271 VanDerWaalsContact CZ-OE1 3.25Å; R89-E271 IonicContact NE-OE1 3.8Å; R89-E271 PolarHBondContact NE-OE1 2.9Å; R89-E271 IonicContact NH2-OE1 3.17Å; R89-E271 PolarHBondContact NH2-OE1 3.28Å; R89-L272 PolarHBondContact NH2-O 2.91Å; R89-Q273 VanDerWaalsContact NH1-CA 3.33Å |
| 90 | A | 97.2 | Very high | 97.1 | Very high | 0 Ų | 0 | 37.1 Ų | 37.1 | 0% | 0 | 20% | 0.199 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -84.7 | 127.5 | 175.8 | 0 | 0 | 0 | 0 | 0 | 109.6 | I14 P16 G17 Q18 F95 Y109 L113 W132 | I14-A90 HydrophobicContact CG2-CB 3.88Å; P16-A90 CarbonylContact C-O 3.47Å; G17-A90 PolarHBondContact N-O 3.11Å; Q18-A90 PolarHBondContact O-N 2.82Å; A90-F95 HydrophobicContact CB-CD1 4.16Å; A90-F95 HydrophobicContact CB-CE1 3.92Å; A90-Y109 WeakPolarHBondContact CA-OH 3.41Å; A90-L113 HydrophobicContact CB-CD1 4.19Å; A90-L113 HydrophobicContact CB-CD2 4.2Å; A90-W132 HydrophobicContact CB-CH2 4.25Å |
| 91 | H | 97.1 | Very high | 97.1 | Very high | 29 Ų | 29 | 35.3 Ų | 35.3 | 13% | 0.134 | 19% | 0.19 | C | C | . | . | trans | -108.8 | -170.1 | 167.3 | -65 | -77.7 | 0 | 0 | 0 | 110.6 | S93 K94 E96 Y109 Y136 | H91-S93 VanDerWaalsContact C-N 3.33Å; H91-S93 PolarHBondContact O-N 2.84Å; H91-K94 WeakPolarHBondContact CA-O 3.22Å; H91-K94 HydrophobicContact CB-CG 4.22Å; H91-K94 WeakPolarHBondContact CB-O 3.33Å; H91-K94 PolarHBondContact N-O 2.86Å; H91-E96 IonicContact NE2-OE2 2.64Å; H91-E96 PolarHBondContact NE2-OE2 2.82Å; H91-Y109 PolarHBondContact N-OH 2.87Å; H91-Y109 VanDerWaalsContact N-OH 3.12Å; H91-Y109 WeakPolarHBondContact O-CE2 2.93Å; H91-Y109 VanDerWaalsContact O-CZ 3.3Å; H91-Y109 PolarHBondContact O-OH 3.07Å; H91-Y136 WeakPolarHBondContact CA-OH 3.37Å; H91-Y136 AromaticContact ND1-CE1 3.82Å; H91-Y136 AromaticContact ND1-CZ 3.91Å; H91-Y136 PolarHBondContact ND1-OH 2.73Å; H91-Y136 VanDerWaalsContact ND1-OH 3.11Å | ||
| 92 | D | 95.7 | Very high | 97.1 | Very high | 123 Ų | 123 | 36.3 Ų | 36.3 | 66% | 0.658 | 19% | 0.189 | S | C | * | . | S | Bend | trans | -69.1 | -31.4 | -177.2 | -59.3 | -41.5 | 0 | 0 | 0 | 112.7 | P16 Y109 | P16-D92 WeakPolarHBondContact CB-OD1 3.17Å; P16-D92 VanDerWaalsContact CG-OD1 3.25Å; P16-D92 WeakPolarHBondContact CG-OD1 3.14Å; D92-Y109 WeakPolarHBondContact O-CE2 3.49Å |
| 93 | S | 97.1 | Very high | 97.2 | Very high | 72 Ų | 72 | 34.8 Ų | 34.8 | 50% | 0.503 | 18% | 0.182 | S | C | . | . | S | Bend | trans | -126.9 | -7.6 | -175.3 | 67.6 | 0 | 0 | 0 | 0 | 115.1 | H91 Y109 | H91-S93 VanDerWaalsContact C-N 3.33Å; H91-S93 PolarHBondContact O-N 2.84Å; S93-Y109 VanDerWaalsContact C-CE2 3.44Å; S93-Y109 WeakPolarHBondContact O-CD2 3.44Å; S93-Y109 PolarHBondContact O-N 3.14Å |
| 94 | K | 98.2 | Very high | 97.3 | Very high | 50 Ų | 50 | 31.7 Ų | 31.7 | 22% | 0.217 | 16% | 0.16 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -155.1 | 157.8 | -170.4 | 68.1 | -168.4 | -172.9 | -179.9 | 0 | 112.8 | H91 E106 Y107 Y109 | H91-K94 WeakPolarHBondContact CA-O 3.22Å; H91-K94 HydrophobicContact CB-CG 4.22Å; H91-K94 WeakPolarHBondContact CB-O 3.33Å; H91-K94 PolarHBondContact N-O 2.86Å; K94-E106 HydrophobicContact CD-CB 4.19Å; K94-E106 HydrophobicContact CD-CG 4.39Å; K94-E106 VanDerWaalsContact CE-CD 3.45Å; K94-E106 VanDerWaalsContact CE-OE1 3.3Å; K94-E106 WeakPolarHBondContact CE-OE1 3.4Å; K94-E106 WeakPolarHBondContact CE-OE2 3.48Å; K94-E106 IonicContact NZ-OE1 3.01Å; K94-E106 PolarHBondContact NZ-OE1 3.35Å; K94-E106 IonicContact NZ-OE2 2.69Å; K94-E106 PolarHBondContact NZ-OE2 3.16Å; K94-Y107 CarbonylContact C-O 3.56Å; K94-Y107 WeakPolarHBondContact CA-O 3.43Å; K94-Y107 WeakPolarHBondContact CB-O 3.44Å; K94-Y109 VanDerWaalsContact C-CZ 3.43Å; K94-Y109 PolarHBondContact O-OH 3.13Å |
| 95 | F | 98.3 | Very high | 97.3 | Very high | 2 Ų | 2 | 31.5 Ų | 31.5 | 1% | 0.009 | 16% | 0.16 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -87.2 | 137.7 | 160.4 | -68.7 | -62.6 | 0 | 0 | 0 | 110 | M35 F47 I88 R89 A90 V97 E106 Y107 Y109 L113 I116 | M35-F95 HydrophobicContact CE-CE1 4.21Å; M35-F95 HydrophobicContact CE-CZ 4.38Å; M35-F95 HydrophobicContact SD-CE1 3.9Å; M35-F95 HydrophobicContact SD-CE2 4.08Å; M35-F95 HydrophobicContact SD-CZ 3.5Å; M35-F95 WeakPolarHBondContact SD-CZ 3.38Å; F47-F95 HydrophobicContact CB-CD2 4.16Å; F47-F95 HydrophobicContact CB-CE2 3.68Å; F47-F95 HydrophobicContact CD1-CD2 4.17Å; F47-F95 HydrophobicContact CD1-CE2 4.25Å; F47-F95 AromaticContact CD2-CD2 4Å; F47-F95 HydrophobicContact CD2-CD2 4Å; F47-F95 HydrophobicContact CD2-CE2 4.38Å; F47-F95 HydrophobicContact CE2-CD2 4.4Å; F47-F95 AromaticContact CG-CD2 3.86Å; F47-F95 HydrophobicContact CG-CD2 3.86Å; F47-F95 AromaticContact CG-CE2 3.88Å; F47-F95 HydrophobicContact CG-CE2 3.88Å; I88-F95 HydrophobicContact CG2-CB 3.88Å; I88-F95 HydrophobicContact CG2-CD1 3.5Å; I88-F95 HydrophobicContact CG2-CE1 4.25Å; I88-F95 HydrophobicContact CG2-CG 3.79Å; R89-F95 CarbonylContact O-C 3.58Å; R89-F95 VanDerWaalsContact O-CA 3.31Å; R89-F95 WeakPolarHBondContact O-CA 3.25Å; A90-F95 HydrophobicContact CB-CD1 4.16Å; A90-F95 HydrophobicContact CB-CE1 3.92Å; F95-V97 HydrophobicContact CB-CG2 4.47Å; F95-E106 CarbonylContact O-C 3.44Å; F95-E106 WeakPolarHBondContact O-CA 3.34Å; F95-Y107 HydrophobicContact CD2-CD1 4.34Å; F95-Y107 PolarHBondContact N-O 3.34Å; F95-Y107 PolarHBondContact O-N 2.89Å; F95-Y109 AromaticContact CD1-CE1 3.92Å; F95-Y109 HydrophobicContact CD1-CE1 3.92Å; F95-Y109 AromaticContact CD2-CD1 3.92Å; F95-Y109 HydrophobicContact CD2-CD1 3.92Å; F95-Y109 AromaticContact CD2-CE1 3.52Å; F95-Y109 HydrophobicContact CD2-CE1 3.52Å; F95-Y109 AromaticContact CE1-CE1 3.89Å; F95-Y109 HydrophobicContact CE1-CE1 3.89Å; F95-Y109 AromaticContact CE2-CD1 3.79Å; F95-Y109 HydrophobicContact CE2-CD1 3.79Å; F95-Y109 AromaticContact CE2-CE1 3.46Å; F95-Y109 HydrophobicContact CE2-CE1 3.46Å; F95-Y109 VanDerWaalsContact CE2-CE1 3.46Å; F95-Y109 AromaticContact CG-CE1 3.74Å; F95-Y109 HydrophobicContact CG-CE1 3.74Å; F95-Y109 HydrophobicContact CZ-CD1 4.33Å; F95-Y109 AromaticContact CZ-CE1 3.65Å; F95-Y109 HydrophobicContact CZ-CE1 3.65Å; F95-L113 HydrophobicContact CE1-CD1 3.8Å; F95-L113 HydrophobicContact CZ-CD1 3.61Å; F95-I116 HydrophobicContact CE2-CD1 4.36Å; F95-I116 HydrophobicContact CZ-CD1 3.78Å |
| 96 | E | 98 | Very high | 97.4 | Very high | 23 Ų | 23 | 34.9 Ų | 34.9 | 11% | 0.107 | 18% | 0.175 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -105.1 | 128.2 | 164.5 | -175.4 | -171.2 | -148.8 | 0 | 0 | 108.3 | I88 R89 H91 F98 E103 | I88-E96 CarbonylContact C-O 3.56Å; I88-E96 WeakPolarHBondContact CA-O 3.26Å; R89-E96 HydrophobicContact CB-CB 4.43Å; R89-E96 PolarHBondContact N-O 2.79Å; R89-E96 PolarHBondContact O-N 2.77Å; H91-E96 IonicContact NE2-OE2 2.64Å; H91-E96 PolarHBondContact NE2-OE2 2.82Å; E96-F98 HydrophobicContact CB-CE2 4.43Å; E96-F98 HydrophobicContact CG-CD2 4.42Å; E96-F98 HydrophobicContact CG-CE2 3.58Å; E96-F98 HydrophobicContact CG-CZ 3.91Å; E96-F98 VanDerWaalsContact OE1-CZ 3.31Å; E96-F98 WeakPolarHBondContact OE1-CZ 3.25Å; E96-F98 VanDerWaalsContact OE2-CE2 3.26Å; E96-F98 WeakPolarHBondContact OE2-CE2 3.42Å; E96-F98 WeakPolarHBondContact OE2-CZ 3.43Å; E96-E103 HydrophobicContact CG-CG 4.45Å |
| 97 | V | 98.3 | Very high | 97.4 | Very high | 0 Ų | 0 | 34.9 Ų | 34.9 | 0% | 0 | 18% | 0.175 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -119.2 | 127.6 | -171.1 | -169.2 | 0 | 0 | 0 | 0 | 111.1 | F47 M49 L86 R87 I88 F95 L104 C105 | F47-V97 HydrophobicContact CZ-CG2 4.44Å; M49-V97 HydrophobicContact CE-CB 4.45Å; M49-V97 HydrophobicContact CE-CG1 3.68Å; M49-V97 HydrophobicContact SD-CG1 4.06Å; L86-V97 HydrophobicContact CD1-CG1 3.66Å; R87-V97 CarbonylContact O-C 3.47Å; R87-V97 WeakPolarHBondContact O-CA 3.27Å; I88-V97 HydrophobicContact CG1-CB 4.37Å; I88-V97 HydrophobicContact CG1-CG1 3.75Å; I88-V97 HydrophobicContact CG1-CG2 4.02Å; I88-V97 HydrophobicContact CG2-CG2 4.38Å; F95-V97 HydrophobicContact CB-CG2 4.47Å; V97-L104 PolarHBondContact O-N 3.19Å; V97-C105 WeakPolarHBondContact CB-O 3.38Å; V97-C105 PolarHBondContact N-O 2.89Å; V97-C105 PolarHBondContact O-N 3.08Å |
| 98 | F | 98.1 | Very high | 97.5 | Very high | 1 Ų | 1 | 39.3 Ų | 39.3 | 0% | 0.004 | 20% | 0.2 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -114.2 | 136.2 | 174.3 | -58.7 | -100.9 | 0 | 0 | 0 | 110.4 | L86 R87 E96 K102 E103 V160 A228 | L86-F98 WeakPolarHBondContact CA-O 3.45Å; L86-F98 WeakPolarHBondContact CD1-O 3.36Å; R87-F98 HydrophobicContact CB-CB 4.24Å; R87-F98 HydrophobicContact CB-CD2 4.45Å; R87-F98 PolarHBondContact N-O 2.88Å; R87-F98 PolarHBondContact O-N 3.33Å; E96-F98 HydrophobicContact CB-CE2 4.43Å; E96-F98 HydrophobicContact CG-CD2 4.42Å; E96-F98 HydrophobicContact CG-CE2 3.58Å; E96-F98 HydrophobicContact CG-CZ 3.91Å; E96-F98 VanDerWaalsContact OE1-CZ 3.31Å; E96-F98 WeakPolarHBondContact OE1-CZ 3.25Å; E96-F98 VanDerWaalsContact OE2-CE2 3.26Å; E96-F98 WeakPolarHBondContact OE2-CE2 3.42Å; E96-F98 WeakPolarHBondContact OE2-CZ 3.43Å; F98-K102 CarbonylContact C-O 3.55Å; F98-K102 VanDerWaalsContact CA-O 3.25Å; F98-K102 WeakPolarHBondContact CA-O 3.41Å; F98-E103 HydrophobicContact CD1-CB 4.1Å; F98-E103 HydrophobicContact CE1-CB 3.93Å; F98-E103 HydrophobicContact CE1-CG 4.33Å; F98-V160 HydrophobicContact CE1-CG1 4.47Å; F98-V160 HydrophobicContact CE1-CG2 3.94Å; F98-V160 HydrophobicContact CZ-CG2 3.81Å; F98-A228 HydrophobicContact CD1-CB 4.09Å; F98-A228 HydrophobicContact CG-CB 4.35Å |
| 99 | L | 97.8 | Very high | 97.5 | Very high | 18 Ų | 18 | 41.5 Ų | 41.5 | 9% | 0.094 | 21% | 0.208 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -123.5 | 122.5 | 171.8 | -176.1 | 68.6 | 0 | 0 | 0 | 109 | F51 I76 L78 D85 L86 Q101 K102 L104 | F51-L99 HydrophobicContact CE1-CD1 4.12Å; F51-L99 HydrophobicContact CE1-CD2 4.23Å; I76-L99 HydrophobicContact CB-CD2 4.12Å; I76-L99 HydrophobicContact CG2-CD2 3.92Å; L78-L99 HydrophobicContact CD1-CD2 4.5Å; L78-L99 HydrophobicContact CD2-CD1 4.2Å; L78-L99 HydrophobicContact CD2-CD2 4.09Å; L78-L99 HydrophobicContact CD2-CG 4.41Å; L78-L99 HydrophobicContact CG-CD2 4.22Å; D85-L99 CarbonylContact O-C 3.55Å; D85-L99 WeakPolarHBondContact O-CA 3.25Å; L86-L99 HydrophobicContact CD1-CD1 4.49Å; L99-Q101 VanDerWaalsContact C-N 3.34Å; L99-Q101 PolarHBondContact O-N 2.71Å; L99-K102 PolarHBondContact N-O 2.72Å; L99-K102 PolarHBondContact O-N 2.76Å; L99-L104 HydrophobicContact CB-CB 4.33Å; L99-L104 HydrophobicContact CB-CD2 4.28Å |
| 100 | N | 96.3 | Very high | 97.5 | Very high | 64 Ų | 64 | 46 Ų | 46 | 34% | 0.342 | 23% | 0.225 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 49.3 | 57.2 | -176.9 | -61.8 | -19.1 | 0 | 0 | 0 | 110.9 | F84 D85 K102 | F84-N100 VanDerWaalsContact CA-OD1 3.28Å; F84-N100 WeakPolarHBondContact CA-OD1 3.37Å; D85-N100 PolarHBondContact N-OD1 3.39Å; D85-N100 PolarHBondContact O-N 2.91Å; N100-K102 PolarHBondContact O-N 2.81Å |
| 101 | Q | 95.7 | Very high | 97.4 | Very high | 42 Ų | 42 | 47.5 Ų | 47.5 | 20% | 0.196 | 23% | 0.232 | C | C | . | . | T | Hydrogen-bonded Turn | trans | 68.3 | -17 | 179.3 | -68.7 | 63.3 | 64.4 | 0 | 0 | 115.4 | D85 L99 H227 A228 | D85-Q101 VanDerWaalsContact CG-NE2 3.29Å; D85-Q101 PolarHBondContact OD1-NE2 2.85Å; L99-Q101 VanDerWaalsContact C-N 3.34Å; L99-Q101 PolarHBondContact O-N 2.71Å; Q101-H227 HydrophobicContact CB-CB 4.43Å; Q101-H227 CarbonylContact O-C 3.49Å; Q101-H227 WeakPolarHBondContact O-CA 3.46Å; Q101-A228 WeakPolarHBondContact CB-O 3.36Å; Q101-A228 WeakPolarHBondContact CG-O 3.43Å; Q101-A228 PolarHBondContact O-N 3.07Å |
| 102 | K | 96.6 | Very high | 97.3 | Very high | 130 Ų | 130 | 50.2 Ų | 50.2 | 57% | 0.565 | 25% | 0.252 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -93.7 | 139.7 | -179.4 | -174.2 | 173.4 | 177.5 | 172.3 | 0 | 111.8 | F98 L99 N100 L104 | F98-K102 CarbonylContact C-O 3.55Å; F98-K102 VanDerWaalsContact CA-O 3.25Å; F98-K102 WeakPolarHBondContact CA-O 3.41Å; L99-K102 PolarHBondContact N-O 2.72Å; L99-K102 PolarHBondContact O-N 2.76Å; N100-K102 PolarHBondContact O-N 2.81Å; K102-L104 PolarHBondContact O-N 2.9Å |
| 103 | E | 97.1 | Very high | 97.3 | Very high | 53 Ų | 53 | 45 Ų | 45 | 25% | 0.248 | 23% | 0.225 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -57.9 | 125.3 | 170.3 | -163.1 | -158.5 | 134.7 | 0 | 0 | 110 | E96 F98 | E96-E103 HydrophobicContact CG-CG 4.45Å; F98-E103 HydrophobicContact CD1-CB 4.1Å; F98-E103 HydrophobicContact CE1-CB 3.93Å; F98-E103 HydrophobicContact CE1-CG 4.33Å |
| 104 | L | 97.8 | Very high | 97.1 | Very high | 31 Ų | 31 | 45.6 Ų | 45.6 | 16% | 0.162 | 23% | 0.225 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -94.4 | -48 | 176.4 | 176.6 | 58.6 | 0 | 0 | 0 | 110.7 | M49 F51 C58 K74 I76 V97 L99 K102 | M49-L104 HydrophobicContact CE-CD2 3.7Å; F51-L104 HydrophobicContact CE1-CD2 4.32Å; C58-L104 HydrophobicContact CB-CD2 4.34Å; K74-L104 HydrophobicContact CB-CD1 3.9Å; K74-L104 HydrophobicContact CB-CG 4.33Å; I76-L104 HydrophobicContact CG2-CD1 3.6Å; I76-L104 HydrophobicContact CG2-CD2 3.79Å; I76-L104 HydrophobicContact CG2-CG 4.37Å; V97-L104 PolarHBondContact O-N 3.19Å; L99-L104 HydrophobicContact CB-CB 4.33Å; L99-L104 HydrophobicContact CB-CD2 4.28Å; K102-L104 PolarHBondContact O-N 2.9Å |
| 105 | C | 98 | Very high | 96.9 | Very high | 3 Ų | 3 | 45 Ų | 45 | 2% | 0.02 | 23% | 0.227 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -174.8 | 168.1 | -178.6 | 54.9 | 0 | 0 | 0 | 0 | 112.9 | M60 K74 V97 | M60-C105 PolarHBondContact SD-SG 2.85Å; K74-C105 HydrophobicContact CD-CB 3.93Å; K74-C105 HydrophobicContact CG-CB 3.8Å; V97-C105 WeakPolarHBondContact CB-O 3.38Å; V97-C105 PolarHBondContact N-O 2.89Å; V97-C105 PolarHBondContact O-N 3.08Å |
| 106 | E | 98.1 | Very high | 96.8 | Very high | 81 Ų | 81 | 45 Ų | 45 | 38% | 0.379 | 23% | 0.227 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -104.7 | 152.7 | 160.9 | -56.7 | 178.4 | 155.7 | 0 | 0 | 110 | K94 F95 | K94-E106 HydrophobicContact CD-CB 4.19Å; K94-E106 HydrophobicContact CD-CG 4.39Å; K94-E106 VanDerWaalsContact CE-CD 3.45Å; K94-E106 VanDerWaalsContact CE-OE1 3.3Å; K94-E106 WeakPolarHBondContact CE-OE1 3.4Å; K94-E106 WeakPolarHBondContact CE-OE2 3.48Å; K94-E106 IonicContact NZ-OE1 3.01Å; K94-E106 PolarHBondContact NZ-OE1 3.35Å; K94-E106 IonicContact NZ-OE2 2.69Å; K94-E106 PolarHBondContact NZ-OE2 3.16Å; F95-E106 CarbonylContact O-C 3.44Å; F95-E106 WeakPolarHBondContact O-CA 3.34Å |
| 107 | Y | 98.5 | Very high | 96.6 | Very high | 1 Ų | 1 | 45.5 Ų | 45.5 | 0% | 0.004 | 23% | 0.233 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -136.1 | 114.3 | 176 | -176.9 | -92.1 | 0 | 0 | 0 | 110.4 | F47 M60 N61 S62 E72 K94 F95 R110 | F47-Y107 AromaticContact CD2-CD1 3.44Å; F47-Y107 HydrophobicContact CD2-CD1 3.44Å; F47-Y107 VanDerWaalsContact CD2-CD1 3.44Å; F47-Y107 HydrophobicContact CD2-CD2 4.48Å; F47-Y107 AromaticContact CD2-CE1 3.65Å; F47-Y107 HydrophobicContact CD2-CE1 3.65Å; F47-Y107 AromaticContact CD2-CG 3.89Å; F47-Y107 HydrophobicContact CD2-CG 3.89Å; F47-Y107 AromaticContact CE2-CD1 3.7Å; F47-Y107 HydrophobicContact CE2-CD1 3.7Å; F47-Y107 HydrophobicContact CE2-CD2 4.15Å; F47-Y107 HydrophobicContact CE2-CE1 4.24Å; F47-Y107 AromaticContact CE2-CG 3.63Å; F47-Y107 HydrophobicContact CE2-CG 3.63Å; M60-Y107 HydrophobicContact CB-CD2 3.82Å; M60-Y107 HydrophobicContact CB-CE2 3.93Å; N61-Y107 WeakPolarHBondContact CA-OH 3.42Å; N61-Y107 PolarHBondContact O-OH 3.42Å; S62-Y107 PolarHBondContact N-OH 3.34Å; S62-Y107 VanDerWaalsContact N-OH 3.15Å; S62-Y107 PolarHBondContact OG-OH 2.9Å; E72-Y107 WeakPolarHBondContact OE1-CE2 3.18Å; K94-Y107 CarbonylContact C-O 3.56Å; K94-Y107 WeakPolarHBondContact CA-O 3.43Å; K94-Y107 WeakPolarHBondContact CB-O 3.44Å; F95-Y107 HydrophobicContact CD2-CD1 4.34Å; F95-Y107 PolarHBondContact N-O 3.34Å; F95-Y107 PolarHBondContact O-N 2.89Å; Y107-R110 WeakPolarHBondContact OH-CD 3.4Å; Y107-R110 PolarHBondContact OH-NE 2.67Å |
| 108 | D | 98.5 | Very high | 96.4 | Very high | 101 Ų | 101 | 47 Ų | 47 | 54% | 0.54 | 24% | 0.24 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -69.5 | 139.3 | 179.6 | -66.9 | -45.3 | 0 | 0 | 0 | 111.7 | R110 | D108-R110 PolarHBondContact O-N 2.82Å |
| 109 | Y | 97.5 | Very high | 96.3 | Very high | 47 Ų | 47 | 47.1 Ų | 47.1 | 18% | 0.184 | 24% | 0.241 | C | C | . | . | trans | -64.5 | 123.9 | 178.3 | -59.8 | -28.6 | 0 | 0 | 0 | 111.2 | A90 H91 D92 S93 K94 F95 L113 | A90-Y109 WeakPolarHBondContact CA-OH 3.41Å; H91-Y109 PolarHBondContact N-OH 2.87Å; H91-Y109 VanDerWaalsContact N-OH 3.12Å; H91-Y109 WeakPolarHBondContact O-CE2 2.93Å; H91-Y109 VanDerWaalsContact O-CZ 3.3Å; H91-Y109 PolarHBondContact O-OH 3.07Å; D92-Y109 WeakPolarHBondContact O-CE2 3.49Å; S93-Y109 VanDerWaalsContact C-CE2 3.44Å; S93-Y109 WeakPolarHBondContact O-CD2 3.44Å; S93-Y109 PolarHBondContact O-N 3.14Å; K94-Y109 VanDerWaalsContact C-CZ 3.43Å; K94-Y109 PolarHBondContact O-OH 3.13Å; F95-Y109 AromaticContact CD1-CE1 3.92Å; F95-Y109 HydrophobicContact CD1-CE1 3.92Å; F95-Y109 AromaticContact CD2-CD1 3.92Å; F95-Y109 HydrophobicContact CD2-CD1 3.92Å; F95-Y109 AromaticContact CD2-CE1 3.52Å; F95-Y109 HydrophobicContact CD2-CE1 3.52Å; F95-Y109 AromaticContact CE1-CE1 3.89Å; F95-Y109 HydrophobicContact CE1-CE1 3.89Å; F95-Y109 AromaticContact CE2-CD1 3.79Å; F95-Y109 HydrophobicContact CE2-CD1 3.79Å; F95-Y109 AromaticContact CE2-CE1 3.46Å; F95-Y109 HydrophobicContact CE2-CE1 3.46Å; F95-Y109 VanDerWaalsContact CE2-CE1 3.46Å; F95-Y109 AromaticContact CG-CE1 3.74Å; F95-Y109 HydrophobicContact CG-CE1 3.74Å; F95-Y109 HydrophobicContact CZ-CD1 4.33Å; F95-Y109 AromaticContact CZ-CE1 3.65Å; F95-Y109 HydrophobicContact CZ-CE1 3.65Å; Y109-L113 HydrophobicContact CD2-CB 4.17Å; Y109-L113 HydrophobicContact CE1-CD1 3.91Å; Y109-L113 HydrophobicContact CE2-CB 3.84Å; Y109-L113 HydrophobicContact CE2-CD1 4.14Å; Y109-L113 HydrophobicContact CE2-CD2 3.95Å; Y109-L113 HydrophobicContact CE2-CG 4.2Å; Y109-L113 WeakPolarHBondContact OH-CD1 3.47Å | ||
| 110 | R | 97.7 | Very high | 96.3 | Very high | 94 Ų | 94 | 47.5 Ų | 47.5 | 36% | 0.355 | 24% | 0.241 | S | C | . | . | S | Bend | trans | -97.1 | -12.7 | 172.2 | -54.5 | -174.4 | -172.1 | 171.6 | 2.3 | 112.9 | N61 K70 E72 Y107 D108 | N61-R110 PolarHBondContact OD1-NH1 3.03Å; K70-R110 VanDerWaalsContact O-CZ 3.25Å; K70-R110 PolarHBondContact O-NH1 3.49Å; K70-R110 PolarHBondContact O-NH2 3.5Å; E72-R110 IonicContact OE1-CZ 3.8Å; E72-R110 IonicContact OE1-NH2 2.76Å; E72-R110 PolarHBondContact OE1-NH2 3.35Å; Y107-R110 WeakPolarHBondContact OH-CD 3.4Å; Y107-R110 PolarHBondContact OH-NE 2.67Å; D108-R110 PolarHBondContact O-N 2.82Å |
| 111 | Q | 95.7 | Very high | 96.4 | Very high | 32 Ų | 32 | 44.5 Ų | 44.5 | 15% | 0.15 | 23% | 0.225 | C | C | . | . | S | Bend | trans | -139.4 | 156.6 | 175.2 | -67.6 | 178.9 | -96.6 | 0 | 0 | 108.4 | D44 P46 M63 L113 | D44-Q111 PolarHBondContact OD2-NE2 2.75Å; P46-Q111 HydrophobicContact CB-CB 3.99Å; P46-Q111 HydrophobicContact CG-CB 4.09Å; M63-Q111 PolarHBondContact O-OE1 2.68Å; Q111-L113 PolarHBondContact O-N 3.36Å |
| 112 | P | 95 | Very high | 96.5 | Very high | 86 Ų | 86 | 43.9 Ų | 43.9 | 56% | 0.558 | 22% | 0.223 | S | C | * | . | trans | -56.6 | 131 | -178.5 | -25.2 | 34.6 | 0 | 0 | 0 | 112.1 | T114 S115 | P112-T114 PolarHBondContact O-N 2.65Å; P112-T114 VanDerWaalsContact O-N 3.12Å; P112-S115 VanDerWaalsContact O-CB 3.31Å; P112-S115 WeakPolarHBondContact O-CB 3.34Å; P112-S115 PolarHBondContact O-N 3.48Å; P112-S115 PolarHBondContact O-OG 2.84Å | ||
| 113 | L | 95.3 | Very high | 96.5 | Very high | 15 Ų | 15 | 39.7 Ų | 39.7 | 8% | 0.079 | 22% | 0.216 | C | C | . | . | G | 310 helix | trans | -50.5 | -38.6 | 174.6 | -177.9 | 62.8 | 0 | 0 | 0 | 112.1 | I14 P16 A90 F95 Y109 Q111 S115 I116 | I14-L113 HydrophobicContact CB-CD1 4.07Å; I14-L113 HydrophobicContact CB-CG 4.11Å; I14-L113 HydrophobicContact CG2-CD1 3.37Å; I14-L113 HydrophobicContact CG2-CD2 3.89Å; I14-L113 HydrophobicContact CG2-CG 3.6Å; P16-L113 HydrophobicContact CG-CD2 4.05Å; A90-L113 HydrophobicContact CB-CD1 4.19Å; A90-L113 HydrophobicContact CB-CD2 4.2Å; F95-L113 HydrophobicContact CE1-CD1 3.8Å; F95-L113 HydrophobicContact CZ-CD1 3.61Å; Y109-L113 HydrophobicContact CD2-CB 4.17Å; Y109-L113 HydrophobicContact CE1-CD1 3.91Å; Y109-L113 HydrophobicContact CE2-CB 3.84Å; Y109-L113 HydrophobicContact CE2-CD1 4.14Å; Y109-L113 HydrophobicContact CE2-CD2 3.95Å; Y109-L113 HydrophobicContact CE2-CG 4.2Å; Y109-L113 WeakPolarHBondContact OH-CD1 3.47Å; Q111-L113 PolarHBondContact O-N 3.36Å; L113-S115 PolarHBondContact O-N 3.42Å; L113-I116 HydrophobicContact CD1-CD1 4.22Å; L113-I116 PolarHBondContact O-N 2.89Å |
| 114 | T | 93.4 | Very high | 96.5 | Very high | 84 Ų | 84 | 40.6 Ų | 40.6 | 52% | 0.515 | 22% | 0.223 | S | C | . | . | G | 310 helix | trans | -68.9 | -13.3 | -178.1 | 54.9 | 0 | 0 | 0 | 0 | 114.3 | C13 P112 I116 | C13-T114 HydrophobicContact CB-CG2 4.33Å; C13-T114 WeakPolarHBondContact CB-O 3.28Å; P112-T114 PolarHBondContact O-N 2.65Å; P112-T114 VanDerWaalsContact O-N 3.12Å; T114-I116 VanDerWaalsContact C-N 3.3Å |
| 115 | S | 93.9 | Very high | 96.5 | Very high | 36 Ų | 36 | 39.4 Ų | 39.4 | 25% | 0.252 | 22% | 0.217 | S | C | . | . | G | 310 helix | trans | -75.7 | -18.3 | 176.5 | 69.4 | 0 | 0 | 0 | 0 | 113.2 | T37 P46 P112 L113 S117 | T37-S115 WeakPolarHBondContact CA-O 3.49Å; P46-S115 WeakPolarHBondContact CG-OG 3.4Å; P112-S115 VanDerWaalsContact O-CB 3.31Å; P112-S115 WeakPolarHBondContact O-CB 3.34Å; P112-S115 PolarHBondContact O-N 3.48Å; P112-S115 PolarHBondContact O-OG 2.84Å; L113-S115 PolarHBondContact O-N 3.42Å; S115-S117 PolarHBondContact O-N 2.89Å |
| 116 | I | 95.1 | Very high | 96.5 | Very high | 2 Ų | 2 | 43.7 Ų | 43.7 | 1% | 0.01 | 24% | 0.237 | C | C | . | . | trans | -74.6 | 124.5 | -179.1 | -61.6 | 163.4 | 0 | 0 | 0 | 109.5 | L9 I14 M35 P46 F95 L113 T114 | L9-I116 HydrophobicContact CD1-CG2 4.02Å; I14-I116 HydrophobicContact CD1-CB 3.82Å; I14-I116 HydrophobicContact CD1-CD1 4.03Å; I14-I116 HydrophobicContact CD1-CG2 3.45Å; I14-I116 VanDerWaalsContact CD1-CG2 3.45Å; I14-I116 HydrophobicContact CG1-CB 4.42Å; I14-I116 HydrophobicContact CG1-CG2 4.3Å; M35-I116 HydrophobicContact CB-CD1 3.91Å; M35-I116 HydrophobicContact CB-CG1 4.11Å; M35-I116 HydrophobicContact CB-CG2 3.73Å; M35-I116 HydrophobicContact CG-CG2 4.33Å; M35-I116 HydrophobicContact SD-CD1 3.92Å; P46-I116 HydrophobicContact CB-CD1 4.02Å; P46-I116 HydrophobicContact CB-CG1 3.74Å; P46-I116 HydrophobicContact CG-CG1 3.78Å; F95-I116 HydrophobicContact CE2-CD1 4.36Å; F95-I116 HydrophobicContact CZ-CD1 3.78Å; L113-I116 HydrophobicContact CD1-CD1 4.22Å; L113-I116 PolarHBondContact O-N 2.89Å; T114-I116 VanDerWaalsContact C-N 3.3Å | ||
| 117 | S | 93.6 | Very high | 96.5 | Very high | 35 Ų | 35 | 39.9 Ų | 39.9 | 25% | 0.245 | 22% | 0.219 | C | C | . | . | trans | -131.4 | -11.8 | 179.5 | 70.8 | 0 | 0 | 0 | 0 | 113.9 | L9 M36 T37 S115 | L9-S117 PolarHBondContact N-O 2.81Å; M36-S117 PolarHBondContact O-N 2.76Å; T37-S117 PolarHBondContact O-OG 2.99Å; S115-S117 PolarHBondContact O-N 2.89Å | ||
| 118 | F | 94.9 | Very high | 96.4 | Very high | 32 Ų | 32 | 44 Ų | 44 | 14% | 0.14 | 24% | 0.241 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -132.3 | 147 | 175.9 | -68.7 | -96.2 | 0 | 0 | 0 | 111.8 | L6 S7 R8 M35 M36 G38 | L6-F118 HydrophobicContact CD1-CB 4.31Å; L6-F118 HydrophobicContact CD1-CD1 4.03Å; L6-F118 HydrophobicContact CG-CD1 4.46Å; S7-F118 WeakPolarHBondContact O-CA 3.18Å; R8-F118 HydrophobicContact CB-CD1 4.01Å; R8-F118 HydrophobicContact CB-CE1 3.65Å; R8-F118 HydrophobicContact CB-CZ 4.23Å; R8-F118 HydrophobicContact CG-CD1 4.36Å; R8-F118 HydrophobicContact CG-CE1 3.82Å; R8-F118 HydrophobicContact CG-CE2 4.44Å; R8-F118 HydrophobicContact CG-CZ 3.86Å; M35-F118 WeakPolarHBondContact CA-O 3.46Å; M36-F118 HydrophobicContact CB-CB 4.3Å; M36-F118 HydrophobicContact CE-CB 3.92Å; M36-F118 PolarHBondContact N-O 3.47Å; M36-F118 PolarHBondContact O-N 2.89Å; G38-F118 VanDerWaalsContact CA-CD2 3.48Å; G38-F118 WeakPolarHBondContact O-CB 3.41Å; G38-F118 VanDerWaalsContact O-CD2 3.28Å; G38-F118 WeakPolarHBondContact O-CD2 3.38Å; G38-F118 WeakPolarHBondContact O-CG 3.17Å |
| 119 | I | 95.8 | Very high | 96.3 | Very high | 3 Ų | 3 | 42.1 Ų | 42.1 | 2% | 0.015 | 23% | 0.229 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -117.6 | 127.3 | 168.3 | -64.4 | 176 | 0 | 0 | 0 | 107.8 | L6 S7 L9 L20 L33 N34 M35 I121 W132 | L6-I119 WeakPolarHBondContact CA-O 3.4Å; S7-I119 PolarHBondContact N-O 2.66Å; S7-I119 PolarHBondContact O-N 2.98Å; L9-I119 HydrophobicContact CD1-CG1 4.46Å; L9-I119 HydrophobicContact CD2-CD1 3.83Å; L9-I119 HydrophobicContact CD2-CG1 4.25Å; L9-I119 HydrophobicContact CG-CG1 4.5Å; L20-I119 HydrophobicContact CD1-CD1 3.88Å; L20-I119 HydrophobicContact CD2-CD1 4.1Å; L20-I119 HydrophobicContact CD2-CG2 4.3Å; L33-I119 HydrophobicContact CD1-CG2 3.63Å; N34-I119 CarbonylContact O-C 3.59Å; N34-I119 WeakPolarHBondContact O-CA 3.42Å; M35-I119 HydrophobicContact CG-CG1 4.47Å; I119-I121 HydrophobicContact CG2-CG1 4.46Å; I119-W132 HydrophobicContact CD1-CD2 4.37Å; I119-W132 HydrophobicContact CD1-CE3 3.76Å |
| 120 | R | 97.3 | Very high | 96.2 | Very high | 26 Ų | 26 | 40.7 Ų | 40.7 | 10% | 0.098 | 23% | 0.225 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -124.6 | 133.6 | 175.5 | 179.5 | 171.5 | 68.9 | -173.6 | 14.1 | 111.3 | Y5 L6 L33 N34 M36 D41 N122 | Y5-R120 CarbonylContact O-C 3.53Å; Y5-R120 WeakPolarHBondContact O-CA 3.46Å; L6-R120 HydrophobicContact CD1-CB 3.98Å; L6-R120 HydrophobicContact CD1-CG 4.49Å; L33-R120 CarbonylContact C-O 3.58Å; L33-R120 WeakPolarHBondContact CA-O 3.37Å; N34-R120 HydrophobicContact CB-CB 4.32Å; N34-R120 PolarHBondContact N-O 3.07Å; N34-R120 PolarHBondContact O-N 2.85Å; M36-R120 HydrophobicContact CE-CB 3.48Å; M36-R120 VanDerWaalsContact CE-CB 3.48Å; M36-R120 HydrophobicContact CE-CG 4.41Å; M36-R120 HydrophobicContact SD-CB 4.03Å; D41-R120 IonicContact OD1-CZ 3.51Å; D41-R120 IonicContact OD1-NH1 2.81Å; D41-R120 PolarHBondContact OD1-NH1 2.94Å; D41-R120 IonicContact OD1-NH2 2.81Å; D41-R120 PolarHBondContact OD1-NH2 2.87Å; R120-N122 VanDerWaalsContact CG-OD1 3.29Å; R120-N122 WeakPolarHBondContact CG-OD1 3.49Å; R120-N122 PolarHBondContact NE-ND2 2.78Å |
| 121 | I | 98.3 | Very high | 95.9 | Very high | 1 Ų | 1 | 38.4 Ų | 38.4 | 1% | 0.005 | 22% | 0.224 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -124.3 | 123.7 | 174.9 | -53.7 | 165.6 | 0 | 0 | 0 | 108.6 | P4 Y5 I22 F31 E32 L33 I119 V125 L127 V130 | P4-I121 WeakPolarHBondContact CA-O 3.28Å; Y5-I121 HydrophobicContact CD1-CD1 4.08Å; Y5-I121 HydrophobicContact CD1-CG1 4.33Å; Y5-I121 PolarHBondContact N-O 2.8Å; Y5-I121 PolarHBondContact O-N 2.84Å; I22-I121 HydrophobicContact CD1-CD1 3.63Å; I22-I121 HydrophobicContact CD1-CG1 4.44Å; I22-I121 HydrophobicContact CG1-CD1 4Å; I22-I121 HydrophobicContact CG2-CD1 4.43Å; F31-I121 HydrophobicContact CD2-CG2 4.47Å; E32-I121 CarbonylContact O-C 3.59Å; E32-I121 VanDerWaalsContact O-CA 3.25Å; E32-I121 WeakPolarHBondContact O-CA 3.49Å; L33-I121 HydrophobicContact CD1-CD1 4.21Å; L33-I121 HydrophobicContact CD1-CG1 3.6Å; I119-I121 HydrophobicContact CG2-CG1 4.46Å; I121-V125 HydrophobicContact CG2-CG1 3.99Å; I121-L127 HydrophobicContact CB-CD1 4.12Å; I121-L127 HydrophobicContact CD1-CD1 3.99Å; I121-L127 HydrophobicContact CD1-CD2 4.22Å; I121-L127 HydrophobicContact CG2-CD1 4.15Å; I121-L127 HydrophobicContact CG2-CD2 4.25Å; I121-V130 HydrophobicContact CD1-CG1 4.36Å; I121-V130 HydrophobicContact CD1-CG2 3.97Å |
| 122 | N | 97.6 | Very high | 95.7 | Very high | 28 Ų | 28 | 39.7 Ų | 39.7 | 15% | 0.15 | 23% | 0.227 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -129.4 | 167 | -177.3 | -54.3 | -37.6 | 0 | 0 | 0 | 111.3 | P4 F31 E32 R120 | P4-N122 WeakPolarHBondContact CB-OD1 3.2Å; F31-N122 CarbonylContact C-O 3.5Å; F31-N122 VanDerWaalsContact CA-O 3.24Å; F31-N122 WeakPolarHBondContact CA-O 3Å; F31-N122 VanDerWaalsContact CB-O 3.3Å; F31-N122 WeakPolarHBondContact CB-O 3.17Å; E32-N122 HydrophobicContact CG-CB 3.77Å; E32-N122 PolarHBondContact N-O 2.81Å; E32-N122 PolarHBondContact O-N 2.65Å; E32-N122 PolarHBondContact OE1-ND2 3.23Å; E32-N122 VanDerWaalsContact OE1-ND2 3.08Å; R120-N122 VanDerWaalsContact CG-OD1 3.29Å; R120-N122 WeakPolarHBondContact CG-OD1 3.49Å; R120-N122 PolarHBondContact NE-ND2 2.78Å |
| 123 | G | 97.5 | Very high | 95.5 | Very high | 42 Ų | 42 | 36.9 Ų | 36.9 | 43% | 0.433 | 21% | 0.214 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | 97.9 | -159.1 | 172.4 | 0 | 0 | 0 | 0 | 0 | 113.3 | K30 V125 | K30-G123 CarbonylContact O-C 3.57Å; K30-G123 WeakPolarHBondContact O-CA 3.22Å; G123-V125 VanDerWaalsContact C-N 3.27Å; G123-V125 PolarHBondContact O-N 2.83Å |
| 124 | D | 97.5 | Very high | 95.4 | Very high | 72 Ų | 72 | 37.6 Ų | 37.6 | 39% | 0.385 | 23% | 0.225 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -82.1 | 67.7 | -168.1 | -47.5 | -38.5 | 0 | 0 | 0 | 111.1 | L27 G28 E29 K30 | L27-D124 HydrophobicContact CB-CB 4.48Å; L27-D124 PolarHBondContact N-O 3.11Å; G28-D124 VanDerWaalsContact CA-CB 3.49Å; E29-D124 PolarHBondContact N-OD2 2.93Å; K30-D124 PolarHBondContact N-OD2 2.78Å; K30-D124 PolarHBondContact O-N 2.96Å |
| 125 | V | 97.9 | Very high | 95.4 | Very high | 7 Ų | 7 | 39.3 Ų | 39.3 | 4% | 0.042 | 23% | 0.225 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -139.9 | 138.7 | -176.5 | 62.6 | 0 | 0 | 0 | 0 | 111.8 | V3 V25 F31 F84 I121 G123 L127 | V3-V125 HydrophobicContact CG1-CG1 4.26Å; V3-V125 HydrophobicContact CG2-CG1 4.14Å; V3-V125 WeakPolarHBondContact CG2-O 3.25Å; V25-V125 WeakPolarHBondContact O-CA 3.46Å; F31-V125 HydrophobicContact CB-CB 3.84Å; F31-V125 HydrophobicContact CB-CG1 3.81Å; F31-V125 HydrophobicContact CD1-CB 4.47Å; F31-V125 HydrophobicContact CG-CB 4.12Å; F31-V125 HydrophobicContact CG-CG1 4.31Å; F84-V125 HydrophobicContact CE1-CG2 3.69Å; F84-V125 HydrophobicContact CZ-CG2 3.79Å; I121-V125 HydrophobicContact CG2-CG1 3.99Å; G123-V125 VanDerWaalsContact C-N 3.27Å; G123-V125 PolarHBondContact O-N 2.83Å; V125-L127 HydrophobicContact CG1-CD2 4.43Å; V125-L127 HydrophobicContact CG1-CG 4.47Å; V125-L127 HydrophobicContact CG2-CD2 3.91Å; V125-L127 HydrophobicContact CG2-CG 4.43Å |
| 126 | E | 97.9 | Very high | 95.5 | Very high | 93 Ų | 93 | 41.9 Ų | 41.9 | 44% | 0.435 | 23% | 0.23 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -96.2 | 130.7 | 161.9 | -169.5 | -172.1 | 122.8 | 0 | 0 | 109 | G24 V25 L27 N128 | G24-E126 CarbonylContact C-O 3.55Å; G24-E126 WeakPolarHBondContact CA-O 3.49Å; V25-E126 HydrophobicContact CB-CB 4.34Å; V25-E126 PolarHBondContact N-O 3.35Å; V25-E126 PolarHBondContact O-N 3Å; L27-E126 HydrophobicContact CD1-CB 4.08Å; L27-E126 HydrophobicContact CD2-CB 4.41Å; L27-E126 HydrophobicContact CG-CB 4.29Å; E126-N128 PolarHBondContact OE1-ND2 2.74Å |
| 127 | L | 98.1 | Very high | 95.6 | Very high | 1 Ų | 1 | 43.2 Ų | 43.2 | 1% | 0.005 | 24% | 0.235 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -105.3 | 117.8 | 179.8 | -64.1 | 173.4 | 0 | 0 | 0 | 111.1 | M1 V3 Y5 I22 I121 V125 V130 | M1-L127 HydrophobicContact CB-CB 4.08Å; M1-L127 PolarHBondContact N-O 3.45Å; V3-L127 HydrophobicContact CG2-CD1 3.73Å; V3-L127 HydrophobicContact CG2-CG 3.91Å; Y5-L127 HydrophobicContact CD2-CD1 4.3Å; Y5-L127 HydrophobicContact CG-CD1 3.97Å; I22-L127 HydrophobicContact CG2-CD2 3.73Å; I121-L127 HydrophobicContact CB-CD1 4.12Å; I121-L127 HydrophobicContact CD1-CD1 3.99Å; I121-L127 HydrophobicContact CD1-CD2 4.22Å; I121-L127 HydrophobicContact CG2-CD1 4.15Å; I121-L127 HydrophobicContact CG2-CD2 4.25Å; V125-L127 HydrophobicContact CG1-CD2 4.43Å; V125-L127 HydrophobicContact CG1-CG 4.47Å; V125-L127 HydrophobicContact CG2-CD2 3.91Å; V125-L127 HydrophobicContact CG2-CG 4.43Å; L127-V130 HydrophobicContact CB-CG2 4.39Å; L127-V130 HydrophobicContact CD1-CG2 4.08Å; L127-V130 HydrophobicContact CD2-CG2 4.3Å |
| 128 | N | 96.5 | Very high | 95.8 | Very high | 88 Ų | 88 | 46.3 Ų | 46.3 | 47% | 0.471 | 26% | 0.255 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.7 | -31.3 | 176.1 | -50.8 | 113.1 | 0 | 0 | 0 | 111.8 | R23 G24 E126 | R23-N128 PolarHBondContact O-N 2.91Å; G24-N128 WeakPolarHBondContact CA-OD1 3.44Å; E126-N128 PolarHBondContact OE1-ND2 2.74Å |
| 129 | H | 95.3 | Very high | 95.9 | Very high | 61 Ų | 61 | 47.2 Ų | 47.2 | 28% | 0.282 | 26% | 0.262 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -148.5 | 134 | 179.3 | -179.2 | -109 | 0 | 0 | 0 | 110.7 | H21 I22 R23 S131 | H21-H129 AromaticContact CG-ND1 3.94Å; H21-H129 AromaticContact ND1-CE1 3.52Å; H21-H129 AromaticContact ND1-ND1 3.64Å; I22-H129 CarbonylContact C-O 3.56Å; I22-H129 VanDerWaalsContact CA-O 3.29Å; I22-H129 WeakPolarHBondContact CA-O 3.29Å; R23-H129 HydrophobicContact CB-CB 4.05Å; R23-H129 HydrophobicContact CG-CB 4.47Å; R23-H129 PolarHBondContact N-O 3.25Å; R23-H129 PolarHBondContact O-N 3.39Å; H129-S131 PolarHBondContact CE1-OG 2.82Å |
| 130 | V | 95.6 | Very high | 96 | Very high | 17 Ų | 17 | 51.7 Ų | 51.7 | 10% | 0.103 | 29% | 0.292 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -139 | 121.1 | 166.4 | -176.4 | 0 | 0 | 0 | 0 | 106.8 | M1 Y5 L20 H21 I22 I121 L127 | M1-V130 HydrophobicContact SD-CB 4.04Å; M1-V130 HydrophobicContact SD-CG2 3.85Å; Y5-V130 HydrophobicContact CD1-CG1 4.47Å; Y5-V130 HydrophobicContact CE1-CB 4.21Å; Y5-V130 HydrophobicContact CE1-CG1 3.68Å; Y5-V130 HydrophobicContact CE1-CG2 4.39Å; Y5-V130 HydrophobicContact CE2-CB 4.27Å; Y5-V130 HydrophobicContact CE2-CG2 4.35Å; L20-V130 HydrophobicContact CD1-CG1 4.02Å; H21-V130 CarbonylContact O-C 3.56Å; H21-V130 WeakPolarHBondContact O-CA 3.48Å; I22-V130 HydrophobicContact CG1-CG1 4.25Å; I22-V130 HydrophobicContact CG1-CG2 4.36Å; I22-V130 HydrophobicContact CG2-CG2 4.46Å; I121-V130 HydrophobicContact CD1-CG1 4.36Å; I121-V130 HydrophobicContact CD1-CG2 3.97Å; L127-V130 HydrophobicContact CB-CG2 4.39Å; L127-V130 HydrophobicContact CD1-CG2 4.08Å; L127-V130 HydrophobicContact CD2-CG2 4.3Å |
| 131 | S | 92.3 | Very high | 96.1 | Very high | 46 Ų | 46 | 52.4 Ų | 52.4 | 32% | 0.322 | 30% | 0.295 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.6 | 141.3 | 174.4 | 69.7 | 0 | 0 | 0 | 0 | 110.7 | L20 H21 H129 | L20-S131 WeakPolarHBondContact CA-O 3.5Å; H21-S131 PolarHBondContact N-O 3.37Å; H21-S131 PolarHBondContact O-N 2.85Å; H129-S131 PolarHBondContact CE1-OG 2.82Å |
| 132 | W | 91.1 | Very high | 96 | Very high | 58 Ų | 58 | 58.3 Ų | 58.3 | 22% | 0.22 | 32% | 0.322 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.5 | 129.7 | 170.1 | 178.5 | -84.1 | 0 | 0 | 0 | 108.6 | L9 I14 Q18 L20 M35 A90 I119 | L9-W132 HydrophobicContact CD2-CB 4.18Å; L9-W132 HydrophobicContact CD2-CD2 4.43Å; L9-W132 HydrophobicContact CD2-CG 3.96Å; I14-W132 HydrophobicContact CB-CH2 4.24Å; I14-W132 HydrophobicContact CB-CZ2 3.77Å; I14-W132 HydrophobicContact CD1-CE3 4.3Å; I14-W132 HydrophobicContact CD1-CH2 3.54Å; I14-W132 HydrophobicContact CD1-CZ2 3.74Å; I14-W132 HydrophobicContact CD1-CZ3 3.79Å; I14-W132 HydrophobicContact CG1-CD2 4.44Å; I14-W132 HydrophobicContact CG1-CH2 3.84Å; I14-W132 HydrophobicContact CG1-CZ2 3.47Å; I14-W132 VanDerWaalsContact CG1-CZ2 3.47Å; I14-W132 HydrophobicContact CG1-CZ3 4.41Å; I14-W132 HydrophobicContact CG2-CH2 3.48Å; I14-W132 VanDerWaalsContact CG2-CH2 3.48Å; I14-W132 HydrophobicContact CG2-CZ2 3.2Å; Q18-W132 HydrophobicContact CB-CH2 4.32Å; Q18-W132 HydrophobicContact CB-CZ2 3.4Å; Q18-W132 VanDerWaalsContact CB-CZ2 3.4Å; Q18-W132 VanDerWaalsContact CD-NE1 3.35Å; Q18-W132 HydrophobicContact CG-CZ2 4.39Å; L20-W132 HydrophobicContact CB-CE3 3.52Å; L20-W132 HydrophobicContact CB-CZ3 3.61Å; L20-W132 HydrophobicContact CD1-CE3 4.22Å; L20-W132 HydrophobicContact CG-CE3 4.33Å; M35-W132 HydrophobicContact CE-CZ3 3.9Å; A90-W132 HydrophobicContact CB-CH2 4.25Å; I119-W132 HydrophobicContact CD1-CD2 4.37Å; I119-W132 HydrophobicContact CD1-CE3 3.76Å |
| 133 | G | 91.6 | Very high | 96 | Very high | 27 Ų | 27 | 58 Ų | 58 | 28% | 0.278 | 32% | 0.324 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | 170.6 | -160.2 | 176.7 | 0 | 0 | 0 | 0 | 0 | 113.4 | Q18 S19 | Q18-G133 CarbonylContact C-O 3.54Å; Q18-G133 VanDerWaalsContact CA-O 3.24Å; Q18-G133 WeakPolarHBondContact CA-O 3.45Å; S19-G133 PolarHBondContact N-O 2.86Å; S19-G133 PolarHBondContact O-N 2.86Å; S19-G133 VanDerWaalsContact O-N 3.16Å |
| 134 | G | 91.8 | Very high | 96 | Very high | 31 Ų | 31 | 59 Ų | 59 | 32% | 0.32 | 34% | 0.335 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | 88.6 | -169.3 | -175.6 | 0 | 0 | 0 | 0 | 0 | 112.8 | Q18 | Q18-G134 WeakPolarHBondContact CG-O 3.38Å |
| 135 | K | 94.6 | Very high | 95.9 | Very high | 119 Ų | 119 | 56.5 Ų | 56.5 | 52% | 0.517 | 32% | 0.321 | S | S | . | . | trans | -168.8 | 179.5 | 179.6 | 53.5 | 177.5 | 179.4 | -178.6 | 0 | 107.4 | G17 Y137 | G17-K135 CarbonylContact O-C 3.57Å; G17-K135 WeakPolarHBondContact O-CA 3.49Å; G17-K135 PolarHBondContact O-N 2.83Å; G17-K135 VanDerWaalsContact O-O 3.08Å; K135-Y137 HydrophobicContact CG-CD1 4.34Å; K135-Y137 HydrophobicContact CG-CD2 4.34Å; K135-Y137 HydrophobicContact CG-CE1 3.97Å; K135-Y137 HydrophobicContact CG-CE2 3.95Å; K135-Y137 WeakPolarHBondContact O-CD2 3.46Å; K135-Y137 WeakPolarHBondContact O-CE2 3.24Å; K135-Y137 PolarHBondContact O-N 2.8Å | ||
| 136 | Y | 95.9 | Very high | 95.6 | Very high | 90 Ų | 90 | 61.4 Ų | 61.4 | 35% | 0.353 | 35% | 0.353 | S | S | . | . | trans | -68.1 | 132.1 | 160.9 | -67.3 | -59.4 | 0 | 0 | 0 | 110.2 | P16 H91 P138 | P16-Y136 HydrophobicContact CB-CE2 3.64Å; H91-Y136 WeakPolarHBondContact CA-OH 3.37Å; H91-Y136 AromaticContact ND1-CE1 3.82Å; H91-Y136 AromaticContact ND1-CZ 3.91Å; H91-Y136 PolarHBondContact ND1-OH 2.73Å; H91-Y136 VanDerWaalsContact ND1-OH 3.11Å; Y136-P138 WeakPolarHBondContact O-CD 3.36Å | ||
| 137 | Y | 96.6 | Very high | 95.4 | Very high | 30 Ų | 30 | 63.5 Ų | 63.5 | 12% | 0.118 | 37% | 0.367 | C | S | . | . | B | Isolated β-bridge | trans | -115.9 | 92.9 | 176.5 | -63.3 | -91 | 0 | 0 | 0 | 106.9 | K135 V139 Y141 L272 V275 | K135-Y137 HydrophobicContact CG-CD1 4.34Å; K135-Y137 HydrophobicContact CG-CD2 4.34Å; K135-Y137 HydrophobicContact CG-CE1 3.97Å; K135-Y137 HydrophobicContact CG-CE2 3.95Å; K135-Y137 WeakPolarHBondContact O-CD2 3.46Å; K135-Y137 WeakPolarHBondContact O-CE2 3.24Å; K135-Y137 PolarHBondContact O-N 2.8Å; Y137-V139 PolarHBondContact O-N 3.43Å; Y137-Y141 HydrophobicContact CD1-CD2 4.04Å; Y137-Y141 AromaticContact CD1-CE2 3.66Å; Y137-Y141 HydrophobicContact CD1-CE2 3.66Å; Y137-Y141 HydrophobicContact CE1-CE2 4.4Å; Y137-L272 HydrophobicContact CD2-CB 4.37Å; Y137-L272 HydrophobicContact CG-CB 4.2Å; Y137-V275 HydrophobicContact CD1-CB 4.24Å; Y137-V275 HydrophobicContact CD1-CG2 4.09Å; Y137-V275 HydrophobicContact CE1-CB 3.99Å; Y137-V275 HydrophobicContact CE1-CG2 4.27Å; Y137-V275 HydrophobicContact CG-CG2 4.47Å |
| 138 | P | 96.8 | Very high | 95.3 | Very high | 101 Ų | 101 | 63.6 Ų | 63.6 | 66% | 0.656 | 37% | 0.368 | S | S | * | . | trans | -55.2 | 138.1 | 177.5 | -23.7 | 33.6 | 0 | 0 | 0 | 110.5 | Y136 P140 Y141 | Y136-P138 WeakPolarHBondContact O-CD 3.36Å; P138-P140 CarbonylContact O-C 3.57Å; P138-P140 VanDerWaalsContact O-C 3.22Å; P138-P140 VanDerWaalsContact O-O 3.13Å; P138-Y141 VanDerWaalsContact O-CA 3.28Å; P138-Y141 WeakPolarHBondContact O-CA 3.28Å; P138-Y141 WeakPolarHBondContact O-CB 2.94Å; P138-Y141 PolarHBondContact O-N 2.89Å | ||
| 139 | V | 98.1 | Very high | 95.4 | Very high | 50 Ų | 50 | 59.4 Ų | 59.4 | 30% | 0.303 | 35% | 0.346 | S | S | . | . | S | Bend | trans | -106.7 | 127.5 | 175 | 178.9 | 0 | 0 | 0 | 0 | 108.2 | Y137 G268 V270 L272 | Y137-V139 PolarHBondContact O-N 3.43Å; V139-G268 WeakPolarHBondContact CG1-O 3.33Å; V139-V270 HydrophobicContact CG2-CG1 4.44Å; V139-V270 WeakPolarHBondContact CG2-O 3.46Å; V139-L272 HydrophobicContact CG2-CD1 3.86Å; V139-L272 HydrophobicContact CG2-CG 3.96Å |
| 140 | P | 98 | Very high | 95.5 | Very high | 98 Ų | 98 | 58.1 Ų | 58.1 | 64% | 0.636 | 34% | 0.344 | S | S | * | . | S | Bend | cis | -69.1 | 136.2 | 5.4 | 30.2 | -35.4 | 0 | 0 | 0 | 113 | P138 I266 E267 | P138-P140 CarbonylContact O-C 3.57Å; P138-P140 VanDerWaalsContact O-C 3.22Å; P138-P140 VanDerWaalsContact O-O 3.13Å; P140-I266 CarbonylContact C-O 3.55Å; P140-I266 VanDerWaalsContact CA-O 3.24Å; P140-I266 WeakPolarHBondContact CA-O 3.39Å; P140-E267 HydrophobicContact CB-CB 4.16Å |
| 141 | Y | 98.2 | Very high | 95.6 | Very high | 40 Ų | 40 | 59.2 Ų | 59.2 | 16% | 0.157 | 35% | 0.351 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -99.2 | 123.5 | 176.4 | 175.5 | -100.3 | 0 | 0 | 0 | 108.8 | Y137 P138 A143 L264 R265 I266 L272 V275 | Y137-Y141 HydrophobicContact CD1-CD2 4.04Å; Y137-Y141 AromaticContact CD1-CE2 3.66Å; Y137-Y141 HydrophobicContact CD1-CE2 3.66Å; Y137-Y141 HydrophobicContact CE1-CE2 4.4Å; P138-Y141 VanDerWaalsContact O-CA 3.28Å; P138-Y141 WeakPolarHBondContact O-CA 3.28Å; P138-Y141 WeakPolarHBondContact O-CB 2.94Å; P138-Y141 PolarHBondContact O-N 2.89Å; Y141-A143 HydrophobicContact CE1-CB 3.74Å; Y141-A143 WeakPolarHBondContact OH-CB 3.34Å; Y141-L264 HydrophobicContact CE1-CD2 4.12Å; Y141-R265 CarbonylContact O-C 3.51Å; Y141-R265 VanDerWaalsContact O-CA 3.25Å; Y141-R265 WeakPolarHBondContact O-CA 3.33Å; Y141-I266 HydrophobicContact CD1-CD1 4.12Å; Y141-I266 HydrophobicContact CD1-CG1 4.41Å; Y141-I266 PolarHBondContact N-O 3.01Å; Y141-I266 PolarHBondContact O-N 3.42Å; Y141-L272 HydrophobicContact CD1-CD1 4.43Å; Y141-L272 HydrophobicContact CG-CD1 4.06Å; Y141-V275 HydrophobicContact CD1-CG1 4.37Å; Y141-V275 HydrophobicContact CD1-CG2 4.32Å; Y141-V275 HydrophobicContact CE1-CB 4.05Å; Y141-V275 HydrophobicContact CE1-CG1 3.66Å; Y141-V275 HydrophobicContact CE1-CG2 4.19Å |
| 142 | E | 97.4 | Very high | 95.8 | Very high | 125 Ų | 125 | 59.9 Ų | 59.9 | 58% | 0.584 | 37% | 0.365 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -127.3 | 132.6 | 176.2 | -171.1 | 160.7 | -144.6 | 0 | 0 | 110 | L264 R265 | E142-L264 WeakPolarHBondContact CA-O 3.49Å; E142-R265 IonicContact OE1-CZ 3.14Å; E142-R265 IonicContact OE1-NE 3.73Å; E142-R265 PolarHBondContact OE1-NE 3.05Å; E142-R265 IonicContact OE1-NH2 3.8Å; E142-R265 PolarHBondContact OE1-NH2 2.96Å |
| 143 | A | 96.9 | Very high | 96.2 | Very high | 23 Ų | 23 | 59.2 Ų | 59.2 | 19% | 0.19 | 36% | 0.364 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -147.1 | 136.7 | 179.7 | 0 | 0 | 0 | 0 | 0 | 111.4 | Y141 G263 L264 | Y141-A143 HydrophobicContact CE1-CB 3.74Å; Y141-A143 WeakPolarHBondContact OH-CB 3.34Å; A143-G263 CarbonylContact O-C 3.58Å; A143-G263 WeakPolarHBondContact O-CA 3.43Å; A143-L264 PolarHBondContact N-O 3.17Å; A143-L264 PolarHBondContact O-N 2.89Å |
| 144 | G | 97 | Very high | 96.5 | Very high | 63 Ų | 63 | 62.6 Ų | 62.6 | 65% | 0.649 | 37% | 0.368 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -72.9 | 152.6 | 163.4 | 0 | 0 | 0 | 0 | 0 | 111 | P146 K262 | G144-P146 WeakPolarHBondContact O-CD 3.29Å; G144-K262 CarbonylContact C-O 3.43Å; G144-K262 WeakPolarHBondContact CA-O 3.35Å |
| 145 | I | 96.2 | Very high | 96.8 | Very high | 18 Ų | 18 | 61.1 Ų | 61.1 | 9% | 0.092 | 35% | 0.353 | C | S | . | . | trans | -116.9 | 88.7 | 173.3 | -49.7 | 175.2 | 0 | 0 | 0 | 106 | D147 G148 F149 K262 L264 V277 | I145-D147 PolarHBondContact O-N 2.85Å; I145-G148 VanDerWaalsContact CG2-C 3.43Å; I145-G148 WeakPolarHBondContact CG2-O 3.43Å; I145-G148 VanDerWaalsContact O-CA 3.28Å; I145-G148 WeakPolarHBondContact O-CA 3.35Å; I145-G148 PolarHBondContact O-N 3.27Å; I145-F149 HydrophobicContact CD1-CB 3.78Å; I145-F149 HydrophobicContact CD1-CG 4.5Å; I145-F149 HydrophobicContact CG2-CB 4.41Å; I145-K262 PolarHBondContact N-O 2.82Å; I145-L264 HydrophobicContact CD1-CB 4.46Å; I145-V277 HydrophobicContact CD1-CG2 4.22Å; I145-V277 HydrophobicContact CG2-CG2 4.39Å | ||
| 146 | P | 91.3 | Very high | 97 | Very high | 110 Ų | 110 | 58.5 Ų | 58.5 | 71% | 0.714 | 34% | 0.34 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -54.4 | -49.6 | -168.7 | -28.9 | 36 | 0 | 0 | 0 | 113.4 | G144 G148 K262 | G144-P146 WeakPolarHBondContact O-CD 3.29Å; P146-G148 PolarHBondContact O-N 2.84Å; P146-G148 VanDerWaalsContact O-N 3.08Å; P146-K262 PolarHBondContact O-NZ 3.33Å |
| 147 | D | 93.5 | Very high | 97.1 | Very high | 137 Ų | 137 | 54.2 Ų | 54.2 | 73% | 0.733 | 32% | 0.324 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -76.1 | 6.6 | 177.4 | -57.3 | -38.2 | 0 | 0 | 0 | 113.1 | I145 K153 | I145-D147 PolarHBondContact O-N 2.85Å; D147-K153 VanDerWaalsContact CB-NZ 3.32Å; D147-K153 PolarHBondContact O-NZ 2.87Å |
| 148 | G | 96.4 | Very high | 97.1 | Very high | 3 Ų | 3 | 53.6 Ų | 53.6 | 3% | 0.031 | 32% | 0.324 | C | S | . | . | trans | 67.8 | 162.7 | -172.8 | 0 | 0 | 0 | 0 | 0 | 114.1 | I145 P146 S150 K153 L261 | I145-G148 VanDerWaalsContact CG2-C 3.43Å; I145-G148 WeakPolarHBondContact CG2-O 3.43Å; I145-G148 VanDerWaalsContact O-CA 3.28Å; I145-G148 WeakPolarHBondContact O-CA 3.35Å; I145-G148 PolarHBondContact O-N 3.27Å; P146-G148 PolarHBondContact O-N 2.84Å; P146-G148 VanDerWaalsContact O-N 3.08Å; G148-S150 PolarHBondContact O-N 3.17Å; G148-K153 VanDerWaalsContact O-CD 3.26Å; G148-K153 WeakPolarHBondContact O-CD 3.04Å; G148-K153 WeakPolarHBondContact O-CE 3.21Å; G148-K153 PolarHBondContact O-NZ 2.61Å; G148-L261 CarbonylContact C-O 3.55Å; G148-L261 VanDerWaalsContact CA-O 3.23Å; G148-L261 WeakPolarHBondContact CA-O 3.24Å | ||
| 149 | F | 98 | Very high | 97.1 | Very high | 0 Ų | 0 | 48.8 Ų | 48.8 | 0% | 0 | 29% | 0.292 | C | S | . | . | trans | -98.4 | 63.6 | 168.5 | -176 | -131.7 | 0 | 0 | 0 | 109 | I145 K153 L155 I172 F233 N235 F240 L261 V277 | I145-F149 HydrophobicContact CD1-CB 3.78Å; I145-F149 HydrophobicContact CD1-CG 4.5Å; I145-F149 HydrophobicContact CG2-CB 4.41Å; F149-K153 HydrophobicContact CD2-CB 3.68Å; F149-K153 HydrophobicContact CE2-CB 3.82Å; F149-K153 WeakPolarHBondContact CE2-O 3.44Å; F149-L155 HydrophobicContact CE1-CB 4.39Å; F149-L155 HydrophobicContact CE2-CB 3.92Å; F149-L155 HydrophobicContact CZ-CB 3.82Å; F149-I172 HydrophobicContact CD1-CD1 4.19Å; F149-I172 HydrophobicContact CD1-CG2 3.89Å; F149-I172 HydrophobicContact CE1-CD1 3.73Å; F149-I172 HydrophobicContact CE1-CG2 4.46Å; F149-F233 HydrophobicContact CZ-CB 4.34Å; F149-F233 WeakPolarHBondContact CZ-O 3.48Å; F149-N235 HydrophobicContact CD1-CB 4.2Å; F149-N235 HydrophobicContact CE1-CB 3.78Å; F149-N235 HydrophobicContact CE2-CB 4.17Å; F149-N235 HydrophobicContact CZ-CB 3.76Å; F149-N235 PolarHBondContact O-ND2 2.83Å; F149-F240 HydrophobicContact CD1-CE1 4.19Å; F149-F240 HydrophobicContact CE1-CD1 4.07Å; F149-F240 AromaticContact CE1-CE1 3.8Å; F149-F240 HydrophobicContact CE1-CE1 3.8Å; F149-L261 HydrophobicContact CB-CB 3.97Å; F149-L261 HydrophobicContact CD1-CD1 3.89Å; F149-L261 PolarHBondContact N-O 3.01Å; F149-V277 HydrophobicContact CD2-CG1 3.9Å; F149-V277 HydrophobicContact CE2-CG1 4.39Å | ||
| 150 | S | 97.2 | Very high | 97.1 | Very high | 35 Ų | 35 | 47 Ų | 47 | 25% | 0.245 | 28% | 0.281 | C | S | . | . | trans | -71.8 | 165.3 | -177.3 | 60.6 | 0 | 0 | 0 | 0 | 113 | G148 G152 K153 | G148-S150 PolarHBondContact O-N 3.17Å; S150-G152 PolarHBondContact O-N 3.05Å; S150-K153 WeakPolarHBondContact O-CB 3.11Å; S150-K153 PolarHBondContact O-N 3.19Å; S150-K153 VanDerWaalsContact O-N 3.16Å; S150-K153 WeakPolarHBondContact OG-CE 3.45Å | ||
| 151 | P | 98.4 | Very high | 97.1 | Very high | 40 Ų | 40 | 42.3 Ų | 42.3 | 26% | 0.26 | 25% | 0.251 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -49.7 | 139.8 | 171.8 | -29.3 | 36.8 | 0 | 0 | 0 | 112.8 | N235 V237 P258 N259 | P151-N235 CarbonylContact C-O 3.44Å; P151-N235 VanDerWaalsContact CA-O 3.28Å; P151-N235 WeakPolarHBondContact CA-O 3.4Å; P151-V237 HydrophobicContact CB-CG2 4.36Å; P151-P258 HydrophobicContact CG-CB 3.92Å; P151-P258 HydrophobicContact CG-CG 4Å; P151-N259 VanDerWaalsContact CD-OD1 3.29Å; P151-N259 WeakPolarHBondContact CD-OD1 3.4Å |
| 152 | G | 97.6 | Very high | 97.1 | Very high | 59 Ų | 59 | 45.2 Ų | 45.2 | 61% | 0.608 | 27% | 0.266 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 94.1 | -22.5 | -174.4 | 0 | 0 | 0 | 0 | 0 | 114.4 | S150 N235 | S150-G152 PolarHBondContact O-N 3.05Å; G152-N235 PolarHBondContact N-O 3Å |
| 153 | K | 98.3 | Very high | 97 | Very high | 44 Ų | 44 | 45.7 Ų | 45.7 | 19% | 0.191 | 27% | 0.266 | C | S | . | . | trans | -80.5 | 158.4 | 179.2 | -63.5 | -170.5 | -175.7 | -177.3 | 0 | 112.6 | D147 G148 F149 S150 N235 V277 K278 | D147-K153 VanDerWaalsContact CB-NZ 3.32Å; D147-K153 PolarHBondContact O-NZ 2.87Å; G148-K153 VanDerWaalsContact O-CD 3.26Å; G148-K153 WeakPolarHBondContact O-CD 3.04Å; G148-K153 WeakPolarHBondContact O-CE 3.21Å; G148-K153 PolarHBondContact O-NZ 2.61Å; F149-K153 HydrophobicContact CD2-CB 3.68Å; F149-K153 HydrophobicContact CE2-CB 3.82Å; F149-K153 WeakPolarHBondContact CE2-O 3.44Å; S150-K153 WeakPolarHBondContact O-CB 3.11Å; S150-K153 PolarHBondContact O-N 3.19Å; S150-K153 VanDerWaalsContact O-N 3.16Å; S150-K153 WeakPolarHBondContact OG-CE 3.45Å; K153-N235 PolarHBondContact O-N 2.82Å; K153-V277 HydrophobicContact CB-CG1 4.24Å; K153-V277 HydrophobicContact CD-CG1 4.23Å; K153-K278 CarbonylContact C-O 3.53Å; K153-K278 VanDerWaalsContact CA-O 3.28Å; K153-K278 WeakPolarHBondContact CA-O 3.05Å; K153-K278 WeakPolarHBondContact CB-O 3.49Å | ||
| 154 | R | 98.4 | Very high | 97 | Very high | 98 Ų | 98 | 53.4 Ų | 53.4 | 37% | 0.37 | 30% | 0.295 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.8 | 125.5 | -178.6 | -58 | 174.4 | -173 | -88 | -6.4 | 110.5 | Y156 F233 V234 V277 K278 | R154-Y156 HydrophobicContact CB-CD2 4.37Å; R154-Y156 HydrophobicContact CB-CE2 3.59Å; R154-Y156 VanDerWaalsContact CD-OH 3.26Å; R154-Y156 WeakPolarHBondContact CD-OH 3.46Å; R154-F233 CarbonylContact C-O 3.5Å; R154-F233 VanDerWaalsContact CA-O 3.3Å; R154-F233 WeakPolarHBondContact CA-O 3.2Å; R154-V234 HydrophobicContact CG-CG1 4.23Å; R154-V234 HydrophobicContact CG-CG2 4.26Å; R154-V277 CarbonylContact O-C 3.51Å; R154-V277 VanDerWaalsContact O-CA 3.25Å; R154-V277 WeakPolarHBondContact O-CA 3.35Å; R154-K278 PolarHBondContact N-O 3.01Å; R154-K278 PolarHBondContact O-N 2.77Å |
| 155 | L | 98.5 | Very high | 97 | Very high | 0 Ų | 0 | 50.4 Ų | 50.4 | 0% | 0 | 26% | 0.264 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.2 | 124.1 | 169.9 | 167.1 | 64.7 | 0 | 0 | 0 | 108.7 | F149 V157 V170 I172 M232 F233 L264 V275 V277 | F149-L155 HydrophobicContact CE1-CB 4.39Å; F149-L155 HydrophobicContact CE2-CB 3.92Å; F149-L155 HydrophobicContact CZ-CB 3.82Å; L155-V157 HydrophobicContact CD1-CG2 4.03Å; L155-V157 HydrophobicContact CD2-CG2 4.23Å; L155-V157 HydrophobicContact CG-CG2 3.98Å; L155-V170 HydrophobicContact CD2-CG1 4.42Å; L155-I172 HydrophobicContact CD2-CD1 4.17Å; L155-I172 HydrophobicContact CD2-CG1 4.29Å; L155-M232 CarbonylContact O-C 3.55Å; L155-M232 VanDerWaalsContact O-CA 3.3Å; L155-M232 WeakPolarHBondContact O-CA 3.43Å; L155-F233 HydrophobicContact CB-CB 4.26Å; L155-F233 HydrophobicContact CB-CD2 4.5Å; L155-F233 HydrophobicContact CD2-CD2 3.99Å; L155-F233 HydrophobicContact CG-CD2 4.19Å; L155-F233 PolarHBondContact N-O 2.84Å; L155-F233 PolarHBondContact O-N 2.8Å; L155-L264 HydrophobicContact CD1-CD2 3.71Å; L155-L264 HydrophobicContact CD2-CD1 3.73Å; L155-L264 HydrophobicContact CD2-CD2 4.11Å; L155-V275 HydrophobicContact CD1-CG1 4.22Å; L155-V277 HydrophobicContact CB-CG2 4.35Å; L155-V277 HydrophobicContact CD1-CG2 3.84Å |
| 156 | Y | 97.4 | Very high | 97 | Very high | 64 Ų | 64 | 56 Ų | 56 | 25% | 0.251 | 29% | 0.288 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.6 | 128.5 | 173.9 | -59.6 | -92.1 | 0 | 0 | 0 | 109.3 | R154 L231 M232 V275 H276 K278 | R154-Y156 HydrophobicContact CB-CD2 4.37Å; R154-Y156 HydrophobicContact CB-CE2 3.59Å; R154-Y156 VanDerWaalsContact CD-OH 3.26Å; R154-Y156 WeakPolarHBondContact CD-OH 3.46Å; Y156-L231 WeakPolarHBondContact CA-O 3.5Å; Y156-M232 HydrophobicContact CD1-CB 4.17Å; Y156-M232 HydrophobicContact CD1-CG 4.03Å; Y156-M232 HydrophobicContact CD1-SD 4.34Å; Y156-M232 HydrophobicContact CE1-CB 4.29Å; Y156-M232 HydrophobicContact CE1-CG 3.78Å; Y156-M232 HydrophobicContact CE1-SD 3.52Å; Y156-M232 VanDerWaalsContact CE1-SD 3.52Å; Y156-V275 WeakPolarHBondContact O-CA 3.27Å; Y156-H276 VanDerWaalsContact CB-CE1 3.43Å; Y156-H276 WeakPolarHBondContact CB-CE1 3.46Å; Y156-H276 AromaticContact CD2-CD2 3.71Å; Y156-H276 AromaticContact CD2-NE2 3.41Å; Y156-H276 WeakPolarHBondContact CD2-NE2 3.4Å; Y156-H276 AromaticContact CG-CE1 3.81Å; Y156-H276 AromaticContact CG-NE2 3.64Å; Y156-H276 PolarHBondContact N-O 2.79Å; Y156-H276 PolarHBondContact O-N 2.83Å; Y156-K278 HydrophobicContact CD2-CG 4.49Å; Y156-K278 HydrophobicContact CE2-CB 4.11Å; Y156-K278 HydrophobicContact CE2-CD 4.07Å; Y156-K278 HydrophobicContact CE2-CG 4.07Å |
| 157 | V | 98.2 | Very high | 97.3 | Very high | 1 Ų | 1 | 55.2 Ų | 55.2 | 1% | 0.006 | 27% | 0.271 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -130.2 | 117.2 | 175.1 | -178.8 | 0 | 0 | 0 | 0 | 108.2 | L155 V170 F229 L231 I266 L272 G274 V275 | L155-V157 HydrophobicContact CD1-CG2 4.03Å; L155-V157 HydrophobicContact CD2-CG2 4.23Å; L155-V157 HydrophobicContact CG-CG2 3.98Å; V157-V170 HydrophobicContact CG1-CG2 4.4Å; V157-V170 HydrophobicContact CG2-CG1 4.33Å; V157-F229 HydrophobicContact CG1-CE2 4.34Å; V157-L231 HydrophobicContact CB-CB 4.27Å; V157-L231 PolarHBondContact N-O 3.32Å; V157-L231 PolarHBondContact O-N 2.65Å; V157-I266 HydrophobicContact CG1-CD1 3.79Å; V157-I266 HydrophobicContact CG2-CD1 3.99Å; V157-L272 HydrophobicContact CG1-CD2 3.63Å; V157-G274 CarbonylContact C-O 3.57Å; V157-G274 WeakPolarHBondContact CA-O 3.47Å; V157-V275 HydrophobicContact CG2-CG1 4.49Å |
| 158 | S | 97.4 | Very high | 97.6 | Very high | 17 Ų | 17 | 48.9 Ų | 48.9 | 12% | 0.119 | 24% | 0.237 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -114.4 | 142.8 | 173 | -53.2 | 0 | 0 | 0 | 0 | 109.5 | F229 D230 Q273 G274 | S158-F229 VanDerWaalsContact CA-O 3.22Å; S158-F229 WeakPolarHBondContact CA-O 3.43Å; S158-F229 WeakPolarHBondContact CB-O 3.31Å; S158-D230 WeakPolarHBondContact CB-OD1 3.49Å; S158-D230 PolarHBondContact OG-OD1 3.34Å; S158-Q273 PolarHBondContact O-N 3.46Å; S158-G274 PolarHBondContact N-O 2.8Å; S158-G274 PolarHBondContact O-N 2.64Å; S158-G274 VanDerWaalsContact O-N 3.1Å |
| 159 | G | 97.4 | Very high | 97.7 | Very high | 0 Ų | 0 | 48.9 Ų | 48.9 | 0% | 0 | 24% | 0.236 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -171.6 | 179.9 | -178.3 | 0 | 0 | 0 | 0 | 0 | 112.8 | A228 F229 E271 | G159-A228 CarbonylContact O-C 3.59Å; G159-A228 VanDerWaalsContact O-CA 3.25Å; G159-A228 WeakPolarHBondContact O-CA 3.45Å; G159-F229 PolarHBondContact N-O 2.91Å; G159-F229 WeakPolarHBondContact O-CD1 3.4Å; G159-F229 WeakPolarHBondContact O-CE1 3.25Å; G159-F229 PolarHBondContact O-N 2.78Å; G159-E271 CarbonylContact C-O 3.59Å; G159-E271 WeakPolarHBondContact CA-O 3.4Å |
| 160 | V | 97.9 | Very high | 97.7 | Very high | 11 Ų | 11 | 48.9 Ų | 48.9 | 7% | 0.067 | 24% | 0.237 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -128.5 | 117.5 | 175.6 | -176 | 0 | 0 | 0 | 0 | 107.3 | F98 A228 E271 Q273 | F98-V160 HydrophobicContact CE1-CG1 4.47Å; F98-V160 HydrophobicContact CE1-CG2 3.94Å; F98-V160 HydrophobicContact CZ-CG2 3.81Å; V160-A228 HydrophobicContact CG2-CB 4Å; V160-E271 PolarHBondContact N-O 3.22Å; V160-E271 PolarHBondContact O-N 2.79Å; V160-Q273 HydrophobicContact CG2-CG 4.47Å; V160-Q273 VanDerWaalsContact CG2-NE2 3.3Å |
| 161 | P | 98.1 | Very high | 97.8 | Very high | 0 Ų | 0 | 47.3 Ų | 47.3 | 0% | 0 | 23% | 0.225 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -66.2 | 138.8 | 172.9 | -14.5 | 31 | 0 | 0 | 0 | 108.7 | A165 F168 F187 E224 D226 H227 F229 | P161-A165 HydrophobicContact CB-CB 4.13Å; P161-F168 HydrophobicContact CB-CD1 4.44Å; P161-F168 HydrophobicContact CB-CE1 4.28Å; P161-F168 HydrophobicContact CG-CE1 3.97Å; P161-F187 HydrophobicContact CB-CE2 3.77Å; P161-F187 HydrophobicContact CB-CZ 3.79Å; P161-F187 HydrophobicContact CG-CE2 4.31Å; P161-F187 HydrophobicContact CG-CZ 3.89Å; P161-E224 WeakPolarHBondContact CG-O 3.29Å; P161-D226 WeakPolarHBondContact O-CA 3.49Å; P161-D226 PolarHBondContact O-N 2.84Å; P161-H227 WeakPolarHBondContact CD-O 3.42Å; P161-F229 HydrophobicContact CG-CD1 3.89Å; P161-F229 HydrophobicContact CG-CE1 3.89Å |
| 162 | E | 97.6 | Very high | 97.8 | Very high | 101 Ų | 101 | 45.4 Ų | 45.4 | 47% | 0.472 | 21% | 0.213 | S | C | . | . | trans | -57.8 | 153.4 | -177.8 | -63.8 | 179.6 | -168.2 | 0 | 0 | 112.8 | K164 A165 D269 | E162-K164 PolarHBondContact O-N 3.1Å; E162-A165 HydrophobicContact CB-CB 4.18Å; E162-A165 WeakPolarHBondContact O-CB 3.36Å; E162-A165 PolarHBondContact O-N 2.82Å; E162-D269 HydrophobicContact CB-CB 4.38Å; E162-D269 HydrophobicContact CG-CB 4.33Å; E162-D269 PolarHBondContact N-O 2.79Å; E162-D269 VanDerWaalsContact N-O 3.09Å | ||
| 163 | K | 96.2 | Very high | 97.9 | Very high | 135 Ų | 135 | 43.1 Ų | 43.1 | 59% | 0.587 | 19% | 0.187 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -49.3 | -36.5 | 176.8 | -74.6 | 174.8 | 177.2 | 166.8 | 0 | 113.6 | D226 | K163-D226 WeakPolarHBondContact CE-OD1 3.3Å; K163-D226 WeakPolarHBondContact CE-OD2 3.04Å; K163-D226 HydrophobicContact CG-CB 3.96Å; K163-D226 WeakPolarHBondContact CG-OD1 3Å |
| 164 | K | 96.1 | Very high | 97.8 | Very high | 186 Ų | 186 | 41.5 Ų | 41.5 | 81% | 0.809 | 18% | 0.18 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -109 | 17.7 | 179.3 | -65.2 | -177.6 | -178.2 | 174.6 | 0 | 113.1 | E162 K166 | E162-K164 PolarHBondContact O-N 3.1Å; K164-K166 PolarHBondContact O-N 2.81Å |
| 165 | A | 96.9 | Very high | 97.6 | Very high | 0 Ų | 0 | 41.4 Ų | 41.4 | 0% | 0 | 20% | 0.195 | C | C | . | . | trans | -50.1 | 131 | -177.5 | 0 | 0 | 0 | 0 | 0 | 111.6 | P161 E162 F187 K225 D269 | P161-A165 HydrophobicContact CB-CB 4.13Å; E162-A165 HydrophobicContact CB-CB 4.18Å; E162-A165 WeakPolarHBondContact O-CB 3.36Å; E162-A165 PolarHBondContact O-N 2.82Å; A165-F187 HydrophobicContact CB-CD2 3.88Å; A165-F187 HydrophobicContact CB-CE2 3.97Å; A165-K225 HydrophobicContact CB-CG 4.46Å; A165-K225 WeakPolarHBondContact O-CE 3.17Å; A165-K225 PolarHBondContact O-NZ 2.78Å; A165-D269 HydrophobicContact CB-CB 3.63Å; A165-D269 WeakPolarHBondContact CB-O 3.45Å | ||
| 166 | K | 96.4 | Very high | 97.5 | Very high | 135 Ų | 135 | 45.5 Ų | 45.5 | 59% | 0.587 | 22% | 0.223 | S | C | * | . | trans | -95.5 | -53.6 | 166 | -64.3 | 179.6 | -178.9 | 175 | 0 | 108.5 | K164 F187 D188 D269 | K164-K166 PolarHBondContact O-N 2.81Å; K166-F187 PolarHBondContact O-N 2.84Å; K166-D188 HydrophobicContact CB-CB 4.29Å; K166-D188 HydrophobicContact CG-CB 4.48Å; K166-D269 WeakPolarHBondContact CA-OD2 3.26Å; K166-D269 WeakPolarHBondContact CB-OD2 3.46Å; K166-D269 PolarHBondContact N-OD2 3.23Å | ||
| 167 | R | 97.7 | Very high | 97.4 | Very high | 94 Ų | 94 | 44.6 Ų | 44.6 | 36% | 0.355 | 23% | 0.234 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -152.1 | 147.3 | -173.5 | -53.6 | -173.9 | -179.4 | -179.7 | 8.1 | 112.9 | V185 R186 D188 G268 D269 | R167-V185 WeakPolarHBondContact CA-O 3.47Å; R167-V185 WeakPolarHBondContact CB-O 3.3Å; R167-R186 HydrophobicContact CG-CB 4.3Å; R167-R186 HydrophobicContact CG-CG 4.11Å; R167-D188 WeakPolarHBondContact CG-OD1 3.44Å; R167-D188 IonicContact CZ-OD1 3.67Å; R167-D188 IonicContact CZ-OD2 3.46Å; R167-D188 IonicContact NE-OD1 2.8Å; R167-D188 PolarHBondContact NE-OD1 2.89Å; R167-D188 IonicContact NE-OD2 3.83Å; R167-D188 PolarHBondContact NE-OD2 3.44Å; R167-D188 IonicContact NH2-OD1 3.7Å; R167-D188 PolarHBondContact NH2-OD1 2.92Å; R167-D188 IonicContact NH2-OD2 2.66Å; R167-D188 PolarHBondContact NH2-OD2 2.86Å; R167-G268 CarbonylContact O-C 3.51Å; R167-G268 WeakPolarHBondContact O-CA 3.24Å; R167-D269 PolarHBondContact N-OD2 2.79Å; R167-D269 PolarHBondContact O-N 3.33Å |
| 168 | F | 98.6 | Very high | 97.4 | Very high | 3 Ų | 3 | 46.3 Ų | 46.3 | 1% | 0.013 | 24% | 0.243 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -140.4 | 158.4 | 161.3 | 74.3 | -92.9 | 0 | 0 | 0 | 110.2 | P161 V170 N184 V185 F187 L223 F229 L231 E267 V270 | P161-F168 HydrophobicContact CB-CD1 4.44Å; P161-F168 HydrophobicContact CB-CE1 4.28Å; P161-F168 HydrophobicContact CG-CE1 3.97Å; F168-V170 HydrophobicContact CE2-CG2 4.46Å; F168-N184 WeakPolarHBondContact O-CA 3.04Å; F168-N184 PolarHBondContact O-ND2 2.92Å; F168-V185 HydrophobicContact CD1-CB 3.87Å; F168-V185 HydrophobicContact CD1-CG1 4.33Å; F168-V185 HydrophobicContact CD1-CG2 4.34Å; F168-V185 HydrophobicContact CD2-CG2 4.47Å; F168-V185 HydrophobicContact CE1-CB 3.55Å; F168-V185 HydrophobicContact CE1-CG1 3.8Å; F168-V185 HydrophobicContact CE1-CG2 3.67Å; F168-V185 HydrophobicContact CE2-CB 4.38Å; F168-V185 HydrophobicContact CE2-CG2 3.83Å; F168-V185 HydrophobicContact CG-CB 4.43Å; F168-V185 HydrophobicContact CZ-CB 3.85Å; F168-V185 HydrophobicContact CZ-CG1 4.36Å; F168-V185 HydrophobicContact CZ-CG2 3.4Å; F168-V185 PolarHBondContact N-O 3.17Å; F168-V185 PolarHBondContact O-N 2.95Å; F168-F187 HydrophobicContact CD1-CE2 4.08Å; F168-F187 HydrophobicContact CE1-CE2 4.07Å; F168-F187 HydrophobicContact CE1-CZ 4.22Å; F168-L223 HydrophobicContact CE1-CD1 4.38Å; F168-L223 HydrophobicContact CZ-CD1 3.91Å; F168-F229 HydrophobicContact CE1-CE1 4.24Å; F168-F229 HydrophobicContact CE2-CE1 4.35Å; F168-F229 AromaticContact CE2-CZ 3.93Å; F168-F229 HydrophobicContact CE2-CZ 3.93Å; F168-F229 AromaticContact CZ-CE1 3.77Å; F168-F229 HydrophobicContact CZ-CE1 3.77Å; F168-F229 AromaticContact CZ-CZ 3.78Å; F168-F229 HydrophobicContact CZ-CZ 3.78Å; F168-L231 HydrophobicContact CE2-CD1 4.31Å; F168-E267 CarbonylContact C-O 3.51Å; F168-E267 WeakPolarHBondContact CA-O 3.48Å; F168-E267 WeakPolarHBondContact CB-O 3.07Å; F168-V270 HydrophobicContact CB-CB 3.85Å; F168-V270 HydrophobicContact CB-CG1 3.72Å; F168-V270 HydrophobicContact CD1-CB 4.23Å; F168-V270 HydrophobicContact CD2-CB 4.34Å; F168-V270 HydrophobicContact CD2-CG1 4.19Å; F168-V270 HydrophobicContact CG-CB 3.91Å; F168-V270 HydrophobicContact CG-CG1 4.04Å; F168-V270 HydrophobicContact CG-CG2 4.45Å |
| 169 | A | 98.7 | Very high | 97.5 | Very high | 3 Ų | 3 | 46.1 Ų | 46.1 | 3% | 0.025 | 24% | 0.24 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -133 | 142.8 | 179.8 | 0 | 0 | 0 | 0 | 0 | 111.8 | F183 N184 I266 E267 | A169-F183 CarbonylContact C-O 3.58Å; A169-F183 VanDerWaalsContact CA-O 3.25Å; A169-F183 WeakPolarHBondContact CA-O 3.43Å; A169-N184 HydrophobicContact CB-CB 4.2Å; A169-I266 VanDerWaalsContact O-CA 3.26Å; A169-I266 WeakPolarHBondContact O-CA 2.93Å; A169-I266 WeakPolarHBondContact O-CG2 3.41Å; A169-E267 HydrophobicContact CB-CG 4.23Å; A169-E267 PolarHBondContact N-O 3.06Å; A169-E267 PolarHBondContact O-N 3.41Å |
| 170 | V | 98.9 | Very high | 97.5 | Very high | 1 Ų | 1 | 46.2 Ų | 46.2 | 1% | 0.006 | 24% | 0.241 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -110.3 | 113.5 | 164.9 | -178.7 | 0 | 0 | 0 | 0 | 107.2 | L155 V157 F168 F183 L231 F233 L264 I266 | L155-V170 HydrophobicContact CD2-CG1 4.42Å; V157-V170 HydrophobicContact CG1-CG2 4.4Å; V157-V170 HydrophobicContact CG2-CG1 4.33Å; F168-V170 HydrophobicContact CE2-CG2 4.46Å; V170-F183 HydrophobicContact CB-CB 4.39Å; V170-F183 PolarHBondContact N-O 2.86Å; V170-F183 PolarHBondContact O-N 2.82Å; V170-L231 HydrophobicContact CG2-CD1 4Å; V170-F233 HydrophobicContact CB-CE2 4.31Å; V170-F233 HydrophobicContact CB-CZ 4.09Å; V170-F233 HydrophobicContact CG1-CE2 3.82Å; V170-F233 HydrophobicContact CG1-CZ 4.01Å; V170-L264 HydrophobicContact CG1-CD1 3.78Å; V170-I266 HydrophobicContact CB-CG1 4.5Å; V170-I266 HydrophobicContact CG1-CG1 4.19Å; V170-I266 HydrophobicContact CG2-CG1 4.27Å; V170-I266 HydrophobicContact CG2-CG2 4.28Å |
| 171 | N | 98.9 | Very high | 97.6 | Very high | 1 Ų | 1 | 45.7 Ų | 45.7 | 1% | 0.005 | 24% | 0.238 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -107.6 | 118 | -177.2 | -59.1 | -51.2 | 0 | 0 | 0 | 110.1 | L173 I179 L181 H182 L264 R265 E267 | N171-L173 HydrophobicContact CB-CD2 3.95Å; N171-I179 HydrophobicContact CB-CG2 4.11Å; N171-L181 CarbonylContact C-O 3.48Å; N171-L181 VanDerWaalsContact CA-O 3.3Å; N171-L181 WeakPolarHBondContact CA-O 3.17Å; N171-H182 PolarHBondContact OD1-ND1 2.74Å; N171-L264 CarbonylContact O-C 3.41Å; N171-L264 WeakPolarHBondContact O-CA 3.49Å; N171-L264 WeakPolarHBondContact O-CD1 3.33Å; N171-R265 WeakPolarHBondContact CA-O 3.31Å; N171-R265 HydrophobicContact CB-CB 4.13Å; N171-R265 VanDerWaalsContact CB-O 3.25Å; N171-R265 WeakPolarHBondContact CB-O 3.39Å; N171-R265 PolarHBondContact N-O 2.76Å; N171-R265 PolarHBondContact ND2-O 3.13Å; N171-R265 PolarHBondContact O-N 2.82Å; N171-E267 PolarHBondContact ND2-OE1 2.84Å |
| 172 | I | 98.8 | Very high | 97.6 | Very high | 1 Ų | 1 | 46.4 Ų | 46.4 | 1% | 0.005 | 24% | 0.242 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -95.4 | 120.7 | 171.9 | -53.1 | -175.5 | 0 | 0 | 0 | 107.9 | F149 L155 A180 L181 F233 F240 L261 | F149-I172 HydrophobicContact CD1-CD1 4.19Å; F149-I172 HydrophobicContact CD1-CG2 3.89Å; F149-I172 HydrophobicContact CE1-CD1 3.73Å; F149-I172 HydrophobicContact CE1-CG2 4.46Å; L155-I172 HydrophobicContact CD2-CD1 4.17Å; L155-I172 HydrophobicContact CD2-CG1 4.29Å; I172-A180 PolarHBondContact O-N 3.45Å; I172-L181 HydrophobicContact CB-CB 4.32Å; I172-L181 HydrophobicContact CD1-CD2 4.09Å; I172-L181 HydrophobicContact CG1-CB 4.48Å; I172-L181 PolarHBondContact N-O 3.27Å; I172-L181 PolarHBondContact O-N 2.92Å; I172-F233 HydrophobicContact CD1-CB 4.23Å; I172-F233 HydrophobicContact CD1-CD1 4.32Å; I172-F233 HydrophobicContact CD1-CG 4.23Å; I172-F240 HydrophobicContact CD1-CD1 4.24Å; I172-F240 HydrophobicContact CD1-CE1 3.98Å; I172-F240 HydrophobicContact CD1-CZ 4.47Å; I172-F240 HydrophobicContact CG2-CE1 4.42Å; I172-F240 HydrophobicContact CG2-CZ 4.39Å; I172-L261 HydrophobicContact CG2-CB 4.31Å; I172-L261 HydrophobicContact CG2-CD1 4.06Å; I172-L261 HydrophobicContact CG2-CD2 4.27Å; I172-L261 HydrophobicContact CG2-CG 4.45Å |
| 173 | L | 98.6 | Very high | 97.7 | Very high | 11 Ų | 11 | 41.6 Ų | 41.6 | 6% | 0.058 | 22% | 0.219 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -106.2 | 144.1 | -168.2 | -49.4 | 179.7 | 0 | 0 | 0 | 111.9 | N171 D178 I179 L261 K262 G263 R265 | N171-L173 HydrophobicContact CB-CD2 3.95Å; L173-D178 CarbonylContact C-O 3.5Å; L173-D178 VanDerWaalsContact CA-O 3.26Å; L173-D178 WeakPolarHBondContact CA-O 3.47Å; L173-I179 HydrophobicContact CD2-CB 4.34Å; L173-I179 HydrophobicContact CD2-CG1 3.76Å; L173-L261 CarbonylContact O-C 3.5Å; L173-L261 WeakPolarHBondContact O-CA 3.42Å; L173-K262 PolarHBondContact O-N 3.23Å; L173-G263 PolarHBondContact N-O 2.7Å; L173-G263 PolarHBondContact O-N 2.78Å; L173-G263 VanDerWaalsContact O-N 3.14Å; L173-R265 HydrophobicContact CD1-CB 4.12Å |
| 174 | T | 98 | Very high | 97.8 | Very high | 9 Ų | 9 | 35.8 Ų | 35.8 | 6% | 0.055 | 19% | 0.194 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -74.9 | 173.1 | 167.1 | 67.4 | 0 | 0 | 0 | 0 | 111 | S176 G177 D178 A180 T256 S260 L261 | T174-S176 PolarHBondContact O-N 3.31Å; T174-S176 PolarHBondContact OG1-N 3.2Å; T174-S176 PolarHBondContact OG1-OG 2.86Å; T174-G177 PolarHBondContact O-N 2.86Å; T174-G177 VanDerWaalsContact O-N 3.13Å; T174-G177 PolarHBondContact OG1-N 3.09Å; T174-D178 HydrophobicContact CG2-CB 4.15Å; T174-D178 PolarHBondContact N-O 3.39Å; T174-D178 WeakPolarHBondContact OG1-CB 3.33Å; T174-D178 PolarHBondContact OG1-N 2.67Å; T174-D178 VanDerWaalsContact OG1-N 3.12Å; T174-D178 PolarHBondContact OG1-O 3.05Å; T174-A180 HydrophobicContact CG2-CB 4.19Å; T174-T256 HydrophobicContact CG2-CG2 4.04Å; T174-S260 CarbonylContact C-O 3.51Å; T174-S260 WeakPolarHBondContact CA-O 3.38Å; T174-L261 HydrophobicContact CG2-CD2 4.45Å |
| 175 | S | 94 | Very high | 97.8 | Very high | 96 Ų | 96 | 26.9 Ų | 26.9 | 67% | 0.671 | 16% | 0.156 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -61.3 | -26.2 | 170 | 55.3 | 0 | 0 | 0 | 0 | 114.2 | G177 S260 | S175-G177 VanDerWaalsContact C-N 3.29Å; S175-S260 PolarHBondContact N-O 3.12Å |
| 176 | S | 94.9 | Very high | 97.8 | Very high | 86 Ų | 86 | 28.1 Ų | 28.1 | 60% | 0.601 | 16% | 0.16 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -80.1 | -7.3 | 175.2 | 51.9 | 0 | 0 | 0 | 0 | 113.6 | T174 D178 | T174-S176 PolarHBondContact O-N 3.31Å; T174-S176 PolarHBondContact OG1-N 3.2Å; T174-S176 PolarHBondContact OG1-OG 2.86Å; S176-D178 VanDerWaalsContact C-N 3.32Å; S176-D178 PolarHBondContact OG-OD2 2.79Å |
| 177 | G | 96.2 | Very high | 97.7 | Very high | 46 Ų | 46 | 22.2 Ų | 22.2 | 47% | 0.474 | 14% | 0.135 | S | C | . | . | S | Bend | trans | 83.9 | 4.2 | -173.9 | 0 | 0 | 0 | 0 | 0 | 114.2 | T174 S175 | T174-G177 PolarHBondContact O-N 2.86Å; T174-G177 VanDerWaalsContact O-N 3.13Å; T174-G177 PolarHBondContact OG1-N 3.09Å; S175-G177 VanDerWaalsContact C-N 3.29Å |
| 178 | D | 98.4 | Very high | 97.4 | Very high | 36 Ų | 36 | 21.1 Ų | 21.1 | 19% | 0.193 | 14% | 0.136 | C | C | . | . | trans | -66.6 | 150.9 | 170.8 | -66.7 | -53 | 0 | 0 | 0 | 110.6 | L173 T174 S176 A180 Q207 F208 G209 | L173-D178 CarbonylContact C-O 3.5Å; L173-D178 VanDerWaalsContact CA-O 3.26Å; L173-D178 WeakPolarHBondContact CA-O 3.47Å; T174-D178 HydrophobicContact CG2-CB 4.15Å; T174-D178 PolarHBondContact N-O 3.39Å; T174-D178 WeakPolarHBondContact OG1-CB 3.33Å; T174-D178 PolarHBondContact OG1-N 2.67Å; T174-D178 VanDerWaalsContact OG1-N 3.12Å; T174-D178 PolarHBondContact OG1-O 3.05Å; S176-D178 VanDerWaalsContact C-N 3.32Å; S176-D178 PolarHBondContact OG-OD2 2.79Å; D178-A180 PolarHBondContact O-N 2.84Å; D178-Q207 WeakPolarHBondContact CB-O 3.47Å; D178-F208 HydrophobicContact CB-CD1 3.74Å; D178-F208 HydrophobicContact CB-CE1 4.27Å; D178-F208 WeakPolarHBondContact OD1-CA 3.29Å; D178-G209 PolarHBondContact OD1-N 2.91Å | ||
| 179 | I | 98.7 | Very high | 96.9 | Very high | 13 Ų | 13 | 22.9 Ų | 22.9 | 7% | 0.067 | 14% | 0.144 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -92 | 101.9 | 179 | -52.7 | 173.4 | 0 | 0 | 0 | 108.5 | N171 L173 L181 H182 S206 Q207 W212 | N171-I179 HydrophobicContact CB-CG2 4.11Å; L173-I179 HydrophobicContact CD2-CB 4.34Å; L173-I179 HydrophobicContact CD2-CG1 3.76Å; I179-L181 VanDerWaalsContact CG2-C 3.43Å; I179-L181 WeakPolarHBondContact CG2-O 3.44Å; I179-H182 HydrophobicContact CG2-CB 3.77Å; I179-S206 CarbonylContact O-C 3.55Å; I179-S206 WeakPolarHBondContact O-CA 3.24Å; I179-S206 WeakPolarHBondContact O-CB 3.45Å; I179-Q207 HydrophobicContact CB-CB 4.02Å; I179-Q207 HydrophobicContact CD1-CB 4.16Å; I179-Q207 HydrophobicContact CG1-CB 4.25Å; I179-Q207 PolarHBondContact N-O 3.39Å; I179-Q207 PolarHBondContact O-N 2.82Å; I179-W212 HydrophobicContact CD1-CH2 3.92Å |
| 180 | A | 98.7 | Very high | 96 | Very high | 2 Ų | 2 | 30 Ų | 30 | 2% | 0.017 | 17% | 0.174 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -67.7 | -40.9 | 175.6 | 0 | 0 | 0 | 0 | 0 | 111.5 | I172 T174 D178 S206 F240 T256 L261 | I172-A180 PolarHBondContact O-N 3.45Å; T174-A180 HydrophobicContact CG2-CB 4.19Å; D178-A180 PolarHBondContact O-N 2.84Å; A180-S206 PolarHBondContact O-OG 2.76Å; A180-F240 HydrophobicContact CB-CZ 4.46Å; A180-T256 HydrophobicContact CB-CG2 3.76Å; A180-L261 HydrophobicContact CB-CD2 3.34Å |
| 181 | L | 98.8 | Very high | 94.5 | Very high | 0 Ų | 0 | 32 Ų | 32 | 0% | 0 | 19% | 0.186 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -138 | 117.5 | 172.8 | 171.2 | 61.6 | 0 | 0 | 0 | 110 | N171 I172 I179 F183 R204 F233 F240 Y252 | N171-L181 CarbonylContact C-O 3.48Å; N171-L181 VanDerWaalsContact CA-O 3.3Å; N171-L181 WeakPolarHBondContact CA-O 3.17Å; I172-L181 HydrophobicContact CB-CB 4.32Å; I172-L181 HydrophobicContact CD1-CD2 4.09Å; I172-L181 HydrophobicContact CG1-CB 4.48Å; I172-L181 PolarHBondContact N-O 3.27Å; I172-L181 PolarHBondContact O-N 2.92Å; I179-L181 VanDerWaalsContact CG2-C 3.43Å; I179-L181 WeakPolarHBondContact CG2-O 3.44Å; L181-F183 HydrophobicContact CG-CB 4.41Å; L181-R204 HydrophobicContact CD1-CB 3.99Å; L181-R204 HydrophobicContact CD1-CG 4.22Å; L181-F233 HydrophobicContact CD2-CD1 3.72Å; L181-F233 HydrophobicContact CD2-CE1 3.87Å; L181-F240 HydrophobicContact CB-CD2 4Å; L181-F240 HydrophobicContact CB-CE2 3.74Å; L181-F240 HydrophobicContact CB-CZ 4.3Å; L181-F240 HydrophobicContact CD2-CB 4.13Å; L181-F240 HydrophobicContact CD2-CD2 3.87Å; L181-F240 HydrophobicContact CD2-CE2 4.39Å; L181-F240 HydrophobicContact CD2-CG 3.94Å; L181-F240 HydrophobicContact CG-CD2 4.46Å; L181-Y252 HydrophobicContact CD1-CD1 3.82Å; L181-Y252 HydrophobicContact CD1-CD2 4.18Å; L181-Y252 HydrophobicContact CD1-CE1 4.08Å; L181-Y252 HydrophobicContact CD1-CE2 4.45Å; L181-Y252 HydrophobicContact CD1-CG 3.84Å |
| 182 | H | 98.8 | Very high | 92.9 | Very high | 16 Ų | 16 | 41.9 Ų | 41.9 | 7% | 0.074 | 22% | 0.224 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -99 | 98.1 | 166.3 | 177.6 | 68.8 | 0 | 0 | 0 | 108.1 | N171 I179 N184 R204 N205 W212 | N171-H182 PolarHBondContact OD1-ND1 2.74Å; I179-H182 HydrophobicContact CG2-CB 3.77Å; H182-N184 WeakPolarHBondContact NE2-CB 3.01Å; H182-R204 VanDerWaalsContact O-CA 3.28Å; H182-R204 WeakPolarHBondContact O-CA 3.46Å; H182-N205 WeakPolarHBondContact CB-O 3.29Å; H182-N205 PolarHBondContact N-O 2.8Å; H182-N205 PolarHBondContact O-N 3.32Å; H182-W212 HydrophobicContact CB-CH2 3.76Å; H182-W212 HydrophobicContact CB-CZ3 3.53Å; H182-W212 AromaticContact CD2-CH2 3.51Å; H182-W212 AromaticContact CD2-CZ3 3.68Å; H182-W212 AromaticContact CE1-CH2 3.86Å; H182-W212 AromaticContact CG-CH2 3.4Å; H182-W212 VanDerWaalsContact CG-CH2 3.4Å; H182-W212 AromaticContact CG-CZ3 3.62Å; H182-W212 AromaticContact ND1-CH2 3.64Å; H182-W212 AromaticContact NE2-CH2 3.8Å |
| 183 | F | 98.6 | Very high | 91 | Very high | 0 Ų | 0 | 44.9 Ų | 44.9 | 0% | 0 | 24% | 0.244 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -92.8 | 101.2 | 175.1 | -176.5 | -90 | 0 | 0 | 0 | 109.2 | A169 V170 L181 V185 I202 R204 L231 F233 V242 I244 W249 | A169-F183 CarbonylContact C-O 3.58Å; A169-F183 VanDerWaalsContact CA-O 3.25Å; A169-F183 WeakPolarHBondContact CA-O 3.43Å; V170-F183 HydrophobicContact CB-CB 4.39Å; V170-F183 PolarHBondContact N-O 2.86Å; V170-F183 PolarHBondContact O-N 2.82Å; L181-F183 HydrophobicContact CG-CB 4.41Å; F183-V185 HydrophobicContact CD1-CG2 4.28Å; F183-V185 HydrophobicContact CE1-CG2 3.82Å; F183-I202 HydrophobicContact CD1-CG2 4.21Å; F183-I202 HydrophobicContact CD2-CG2 3.86Å; F183-I202 HydrophobicContact CE1-CD1 4.34Å; F183-I202 HydrophobicContact CE1-CG2 3.81Å; F183-I202 HydrophobicContact CE2-CG2 3.41Å; F183-I202 VanDerWaalsContact CE2-CG2 3.41Å; F183-I202 HydrophobicContact CG-CG2 4.25Å; F183-I202 HydrophobicContact CZ-CD1 3.77Å; F183-I202 HydrophobicContact CZ-CG2 3.41Å; F183-I202 VanDerWaalsContact CZ-CG2 3.41Å; F183-R204 HydrophobicContact CD2-CG 3.91Å; F183-L231 HydrophobicContact CD1-CD1 4.15Å; F183-L231 HydrophobicContact CE1-CD1 3.83Å; F183-L231 HydrophobicContact CE1-CD2 3.95Å; F183-L231 HydrophobicContact CZ-CD2 4.12Å; F183-F233 HydrophobicContact CB-CE1 3.87Å; F183-F233 HydrophobicContact CB-CZ 3.98Å; F183-F233 HydrophobicContact CD1-CE1 4.39Å; F183-F233 AromaticContact CD1-CZ 3.97Å; F183-F233 HydrophobicContact CD1-CZ 3.97Å; F183-F233 AromaticContact CD2-CE1 3.88Å; F183-F233 HydrophobicContact CD2-CE1 3.88Å; F183-F233 HydrophobicContact CD2-CZ 4.27Å; F183-F233 HydrophobicContact CE1-CZ 4.5Å; F183-F233 HydrophobicContact CE2-CE1 4.49Å; F183-F233 AromaticContact CG-CE1 3.8Å; F183-F233 HydrophobicContact CG-CE1 3.8Å; F183-F233 AromaticContact CG-CZ 3.82Å; F183-F233 HydrophobicContact CG-CZ 3.82Å; F183-V242 HydrophobicContact CD2-CG1 4.26Å; F183-V242 HydrophobicContact CE2-CG1 3.66Å; F183-V242 HydrophobicContact CZ-CG1 4.12Å; F183-I244 HydrophobicContact CZ-CD1 4.21Å; F183-W249 HydrophobicContact CE2-CE3 4.25Å; F183-W249 HydrophobicContact CE2-CZ3 4.12Å |
| 184 | N | 98.3 | Very high | 89.7 | Confident | 12 Ų | 12 | 56.4 Ų | 56.4 | 6% | 0.064 | 29% | 0.287 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.3 | 112.5 | -170.2 | -179.8 | -134.6 | 0 | 0 | 0 | 112.7 | F168 A169 H182 R186 I202 V203 | F168-N184 WeakPolarHBondContact O-CA 3.04Å; F168-N184 PolarHBondContact O-ND2 2.92Å; A169-N184 HydrophobicContact CB-CB 4.2Å; H182-N184 WeakPolarHBondContact NE2-CB 3.01Å; N184-R186 WeakPolarHBondContact OD1-CG 3.45Å; N184-R186 PolarHBondContact OD1-NE 2.84Å; N184-I202 CarbonylContact O-C 3.4Å; N184-I202 WeakPolarHBondContact O-CA 3.47Å; N184-V203 PolarHBondContact N-O 2.91Å; N184-V203 PolarHBondContact O-N 3.11Å |
| 185 | V | 97.8 | Very high | 88.5 | Confident | 0 Ų | 0 | 61.1 Ų | 61.1 | 0% | 0 | 33% | 0.327 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -83.6 | 126.1 | 176.7 | -177.1 | 0 | 0 | 0 | 0 | 108.6 | R167 F168 F183 F187 I202 L221 L223 | R167-V185 WeakPolarHBondContact CA-O 3.47Å; R167-V185 WeakPolarHBondContact CB-O 3.3Å; F168-V185 HydrophobicContact CD1-CB 3.87Å; F168-V185 HydrophobicContact CD1-CG1 4.33Å; F168-V185 HydrophobicContact CD1-CG2 4.34Å; F168-V185 HydrophobicContact CD2-CG2 4.47Å; F168-V185 HydrophobicContact CE1-CB 3.55Å; F168-V185 HydrophobicContact CE1-CG1 3.8Å; F168-V185 HydrophobicContact CE1-CG2 3.67Å; F168-V185 HydrophobicContact CE2-CB 4.38Å; F168-V185 HydrophobicContact CE2-CG2 3.83Å; F168-V185 HydrophobicContact CG-CB 4.43Å; F168-V185 HydrophobicContact CZ-CB 3.85Å; F168-V185 HydrophobicContact CZ-CG1 4.36Å; F168-V185 HydrophobicContact CZ-CG2 3.4Å; F168-V185 PolarHBondContact N-O 3.17Å; F168-V185 PolarHBondContact O-N 2.95Å; F183-V185 HydrophobicContact CD1-CG2 4.28Å; F183-V185 HydrophobicContact CE1-CG2 3.82Å; V185-F187 HydrophobicContact CG1-CD1 4.5Å; V185-F187 HydrophobicContact CG1-CD2 4.24Å; V185-F187 HydrophobicContact CG1-CE1 4.01Å; V185-F187 HydrophobicContact CG1-CE2 3.71Å; V185-F187 HydrophobicContact CG1-CZ 3.58Å; V185-I202 HydrophobicContact CG2-CD1 4.4Å; V185-I202 HydrophobicContact CG2-CG1 4.27Å; V185-I202 HydrophobicContact CG2-CG2 4.5Å; V185-L221 HydrophobicContact CG1-CD1 3.73Å; V185-L223 HydrophobicContact CG1-CD1 4.2Å; V185-L223 HydrophobicContact CG2-CD1 3.69Å |
| 186 | R | 96 | Very high | 87.3 | Confident | 26 Ų | 26 | 60.7 Ų | 60.7 | 10% | 0.098 | 32% | 0.32 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.3 | 102.7 | -177.3 | -56.6 | -175.3 | -178.8 | 167.3 | 8.1 | 111 | R167 N184 E189 N200 T201 V203 E215 | R167-R186 HydrophobicContact CG-CB 4.3Å; R167-R186 HydrophobicContact CG-CG 4.11Å; N184-R186 WeakPolarHBondContact OD1-CG 3.45Å; N184-R186 PolarHBondContact OD1-NE 2.84Å; R186-E189 HydrophobicContact CB-CB 4.09Å; R186-E189 WeakPolarHBondContact CD-OE2 3.31Å; R186-E189 IonicContact CZ-OE2 3.17Å; R186-E189 IonicContact NE-OE2 3.01Å; R186-E189 IonicContact NH1-OE2 2.77Å; R186-E189 PolarHBondContact NH1-OE2 3.24Å; R186-N200 WeakPolarHBondContact O-CA 3.19Å; R186-N200 VanDerWaalsContact O-CB 3.27Å; R186-N200 WeakPolarHBondContact O-CB 3.44Å; R186-T201 HydrophobicContact CB-CG2 4.22Å; R186-T201 PolarHBondContact N-O 3.39Å; R186-T201 PolarHBondContact O-N 3.03Å; R186-V203 VanDerWaalsContact CZ-CG2 3.46Å; R186-E215 IonicContact CZ-OE1 3.01Å; R186-E215 IonicContact NH1-OE1 3.29Å; R186-E215 IonicContact NH2-OE1 3.47Å; R186-E215 PolarHBondContact NH2-OE1 2.79Å; R186-E215 VanDerWaalsContact NH2-OE1 3.14Å |
| 187 | F | 94.6 | Very high | 85.8 | Confident | 10 Ų | 10 | 59.3 Ų | 59.3 | 4% | 0.044 | 31% | 0.308 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.1 | 0.3 | 178.3 | -55.7 | -79.4 | 0 | 0 | 0 | 114.6 | P161 A165 K166 F168 V185 N200 L221 L223 K225 | P161-F187 HydrophobicContact CB-CE2 3.77Å; P161-F187 HydrophobicContact CB-CZ 3.79Å; P161-F187 HydrophobicContact CG-CE2 4.31Å; P161-F187 HydrophobicContact CG-CZ 3.89Å; A165-F187 HydrophobicContact CB-CD2 3.88Å; A165-F187 HydrophobicContact CB-CE2 3.97Å; K166-F187 PolarHBondContact O-N 2.84Å; F168-F187 HydrophobicContact CD1-CE2 4.08Å; F168-F187 HydrophobicContact CE1-CE2 4.07Å; F168-F187 HydrophobicContact CE1-CZ 4.22Å; V185-F187 HydrophobicContact CG1-CD1 4.5Å; V185-F187 HydrophobicContact CG1-CD2 4.24Å; V185-F187 HydrophobicContact CG1-CE1 4.01Å; V185-F187 HydrophobicContact CG1-CE2 3.71Å; V185-F187 HydrophobicContact CG1-CZ 3.58Å; F187-N200 WeakPolarHBondContact CA-OD1 3.47Å; F187-N200 PolarHBondContact O-OD1 3.34Å; F187-L221 HydrophobicContact CD1-CD2 3.63Å; F187-L221 HydrophobicContact CE1-CD2 3.79Å; F187-L223 HydrophobicContact CE1-CB 4.44Å; F187-L223 HydrophobicContact CZ-CB 4.46Å; F187-K225 HydrophobicContact CD1-CG 3.99Å; F187-K225 HydrophobicContact CD2-CG 4.39Å; F187-K225 HydrophobicContact CE1-CG 4.18Å; F187-K225 HydrophobicContact CG-CG 4.1Å; F187-K225 HydrophobicContact CZ-CG 4.47Å |
| 188 | D | 92.1 | Very high | 84.3 | Confident | 71 Ų | 71 | 61 Ų | 61 | 38% | 0.38 | 31% | 0.305 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.5 | -7.4 | -178.9 | 66.1 | -42.9 | 0 | 0 | 0 | 112.7 | K166 R167 | K166-D188 HydrophobicContact CB-CB 4.29Å; K166-D188 HydrophobicContact CG-CB 4.48Å; R167-D188 WeakPolarHBondContact CG-OD1 3.44Å; R167-D188 IonicContact CZ-OD1 3.67Å; R167-D188 IonicContact CZ-OD2 3.46Å; R167-D188 IonicContact NE-OD1 2.8Å; R167-D188 PolarHBondContact NE-OD1 2.89Å; R167-D188 IonicContact NE-OD2 3.83Å; R167-D188 PolarHBondContact NE-OD2 3.44Å; R167-D188 IonicContact NH2-OD1 3.7Å; R167-D188 PolarHBondContact NH2-OD1 2.92Å; R167-D188 IonicContact NH2-OD2 2.66Å; R167-D188 PolarHBondContact NH2-OD2 2.86Å |
| 189 | E | 87.7 | Confident | 82.7 | Confident | 41 Ų | 41 | 64.9 Ų | 64.9 | 19% | 0.192 | 32% | 0.321 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -90.8 | 127.9 | -175 | -169.6 | 167.1 | 160.9 | 0 | 0 | 111.6 | R186 N200 T201 R217 | R186-E189 HydrophobicContact CB-CB 4.09Å; R186-E189 WeakPolarHBondContact CD-OE2 3.31Å; R186-E189 IonicContact CZ-OE2 3.17Å; R186-E189 IonicContact NE-OE2 3.01Å; R186-E189 IonicContact NH1-OE2 2.77Å; R186-E189 PolarHBondContact NH1-OE2 3.24Å; E189-N200 VanDerWaalsContact O-CA 3.29Å; E189-N200 WeakPolarHBondContact O-CA 3.33Å; E189-N200 PolarHBondContact O-N 2.89Å; E189-T201 HydrophobicContact CB-CG2 4.31Å; E189-T201 HydrophobicContact CG-CG2 4.36Å; E189-R217 IonicContact OE1-CZ 3.89Å; E189-R217 IonicContact OE1-NH1 2.66Å; E189-R217 PolarHBondContact OE1-NH1 3.08Å; E189-R217 IonicContact OE1-NH2 3.97Å; E189-R217 IonicContact OE2-NH1 3.73Å |
| 190 | K | 78.8 | Confident | 81.3 | Confident | 151 Ų | 151 | 66.2 Ų | 66.2 | 66% | 0.657 | 33% | 0.328 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -89.7 | 119.1 | 175.7 | -50.4 | -169.5 | -169.1 | -173 | 0 | 109.7 | V197 F199 | K190-V197 HydrophobicContact CB-CG1 4.12Å; K190-F199 HydrophobicContact CB-CD1 4.44Å; K190-F199 HydrophobicContact CD-CD1 4.13Å; K190-F199 HydrophobicContact CD-CE1 3.47Å; K190-F199 VanDerWaalsContact CD-CE1 3.47Å; K190-F199 HydrophobicContact CD-CZ 4.11Å; K190-F199 HydrophobicContact CG-CD1 3.7Å; K190-F199 HydrophobicContact CG-CE1 3.59Å |
| 191 | V | 68.8 | Low | 80.8 | Confident | 43 Ų | 43 | 66.4 Ų | 66.4 | 26% | 0.261 | 33% | 0.329 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -98.8 | 126 | 172.1 | -176.7 | 0 | 0 | 0 | 0 | 109.3 | V197 L198 T201 | V191-V197 CarbonylContact O-C 3.54Å; V191-V197 WeakPolarHBondContact O-CA 3.48Å; V191-L198 CarbonylContact C-O 3.45Å; V191-L198 WeakPolarHBondContact CA-O 3.26Å; V191-L198 WeakPolarHBondContact CB-O 3.27Å; V191-L198 PolarHBondContact N-O 2.86Å; V191-L198 CarbonylContact O-C 3.56Å; V191-L198 PolarHBondContact O-N 3.34Å; V191-T201 HydrophobicContact CG2-CG2 4.44Å |
| 192 | R | 63.5 | Low | 80.6 | Confident | 209 Ų | 209 | 66.4 Ų | 66.4 | 79% | 0.789 | 33% | 0.329 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -89.6 | 111.2 | 168.9 | -78.1 | -176.1 | 178.2 | -125.8 | 4.6 | 109.3 | V197 | R192-V197 HydrophobicContact CG-CG2 4.09Å |
| 193 | C | 60.8 | Low | 80.5 | Confident | 65 Ų | 65 | 65.6 Ų | 65.6 | 44% | 0.439 | 33% | 0.325 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.9 | 98.8 | 167.5 | -89.8 | 0 | 0 | 0 | 0 | 109 | A195 V196 L198 | C193-A195 PolarHBondContact O-N 2.88Å; C193-V196 CarbonylContact C-O 3.47Å; C193-V196 PolarHBondContact N-O 3.16Å; C193-V196 PolarHBondContact O-N 2.82Å; C193-L198 HydrophobicContact CB-CD1 4.1Å; C193-L198 HydrophobicContact CB-CG 4.41Å |
| 194 | R | 69.4 | Low | 80.5 | Confident | 253 Ų | 253 | 65.6 Ų | 65.6 | 96% | 0.955 | 33% | 0.325 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 54.4 | -127.8 | -175.8 | -57.6 | 178.8 | 175.1 | 166.3 | -1.8 | 111.2 | V196 | R194-V196 PolarHBondContact O-N 2.81Š|
| 195 | A | 74.3 | Confident | 80.5 | Confident | 108 Ų | 108 | 65.2 Ų | 65.2 | 89% | 0.893 | 32% | 0.323 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -77.4 | -2.9 | 177.5 | 0 | 0 | 0 | 0 | 0 | 113.9 | C193 | C193-A195 PolarHBondContact O-N 2.88Š|
| 196 | V | 67.9 | Low | 80.5 | Confident | 87 Ų | 87 | 65.2 Ų | 65.2 | 53% | 0.527 | 32% | 0.323 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.9 | 122.8 | -178 | -177.5 | 0 | 0 | 0 | 0 | 109.8 | C193 R194 L198 | C193-V196 CarbonylContact C-O 3.47Å; C193-V196 PolarHBondContact N-O 3.16Å; C193-V196 PolarHBondContact O-N 2.82Å; R194-V196 PolarHBondContact O-N 2.81Å; V196-L198 HydrophobicContact CG1-CD2 3.92Å; V196-L198 HydrophobicContact CG1-CG 4.28Å; V196-L198 PolarHBondContact O-N 3.46Å |
| 197 | V | 63.1 | Low | 80.7 | Confident | 57 Ų | 57 | 66.1 Ų | 66.1 | 35% | 0.345 | 33% | 0.328 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -80 | 107 | 165.8 | -177.1 | 0 | 0 | 0 | 0 | 107.1 | K190 V191 R192 F199 | K190-V197 HydrophobicContact CB-CG1 4.12Å; V191-V197 CarbonylContact O-C 3.54Å; V191-V197 WeakPolarHBondContact O-CA 3.48Å; R192-V197 HydrophobicContact CG-CG2 4.09Å; V197-F199 HydrophobicContact CB-CE2 4.44Å; V197-F199 HydrophobicContact CG1-CD2 4.26Å; V197-F199 HydrophobicContact CG1-CE2 3.88Å; V197-F199 HydrophobicContact CG1-CZ 4.08Å |
| 198 | L | 64.9 | Low | 80.8 | Confident | 80 Ų | 80 | 67.9 Ų | 67.9 | 42% | 0.419 | 34% | 0.336 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -85.9 | 125.6 | 165.1 | -65.1 | 178.2 | 0 | 0 | 0 | 107.5 | V191 C193 V196 | V191-L198 CarbonylContact C-O 3.45Å; V191-L198 WeakPolarHBondContact CA-O 3.26Å; V191-L198 WeakPolarHBondContact CB-O 3.27Å; V191-L198 PolarHBondContact N-O 2.86Å; V191-L198 CarbonylContact O-C 3.56Å; V191-L198 PolarHBondContact O-N 3.34Å; C193-L198 HydrophobicContact CB-CD1 4.1Å; C193-L198 HydrophobicContact CB-CG 4.41Å; V196-L198 HydrophobicContact CG1-CD2 3.92Å; V196-L198 HydrophobicContact CG1-CG 4.28Å; V196-L198 PolarHBondContact O-N 3.46Å |
| 199 | F | 64.7 | Low | 81.1 | Confident | 118 Ų | 118 | 67.8 Ų | 67.8 | 52% | 0.518 | 35% | 0.352 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.9 | 134.2 | 168.4 | -65.5 | -100.3 | 0 | 0 | 0 | 106.8 | K190 V197 | K190-F199 HydrophobicContact CB-CD1 4.44Å; K190-F199 HydrophobicContact CD-CD1 4.13Å; K190-F199 HydrophobicContact CD-CE1 3.47Å; K190-F199 VanDerWaalsContact CD-CE1 3.47Å; K190-F199 HydrophobicContact CD-CZ 4.11Å; K190-F199 HydrophobicContact CG-CD1 3.7Å; K190-F199 HydrophobicContact CG-CE1 3.59Å; V197-F199 HydrophobicContact CB-CE2 4.44Å; V197-F199 HydrophobicContact CG1-CD2 4.26Å; V197-F199 HydrophobicContact CG1-CE2 3.88Å; V197-F199 HydrophobicContact CG1-CZ 4.08Å |
| 200 | N | 68.8 | Low | 81.5 | Confident | 42 Ų | 42 | 68.3 Ų | 68.3 | 23% | 0.225 | 37% | 0.369 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 92 | 140.2 | 161.2 | -39 | -28.7 | 0 | 0 | 0 | 116 | R186 F187 E189 L221 | R186-N200 WeakPolarHBondContact O-CA 3.19Å; R186-N200 VanDerWaalsContact O-CB 3.27Å; R186-N200 WeakPolarHBondContact O-CB 3.44Å; F187-N200 WeakPolarHBondContact CA-OD1 3.47Å; F187-N200 PolarHBondContact O-OD1 3.34Å; E189-N200 VanDerWaalsContact O-CA 3.29Å; E189-N200 WeakPolarHBondContact O-CA 3.33Å; E189-N200 PolarHBondContact O-N 2.89Å; N200-L221 HydrophobicContact CB-CB 4.22Å; N200-L221 HydrophobicContact CB-CD2 3.2Å; N200-L221 HydrophobicContact CB-CG 4.28Å |
| 201 | T | 88.8 | Confident | 82.4 | Confident | 5 Ų | 5 | 65.4 Ų | 65.4 | 3% | 0.031 | 36% | 0.363 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.2 | 163.4 | -176.5 | -170.5 | 0 | 0 | 0 | 0 | 111.8 | R186 E189 V191 V203 | R186-T201 HydrophobicContact CB-CG2 4.22Å; R186-T201 PolarHBondContact N-O 3.39Å; R186-T201 PolarHBondContact O-N 3.03Å; E189-T201 HydrophobicContact CB-CG2 4.31Å; E189-T201 HydrophobicContact CG-CG2 4.36Å; V191-T201 HydrophobicContact CG2-CG2 4.44Å; T201-V203 HydrophobicContact CG2-CG2 3.79Å |
| 202 | I | 95.2 | Very high | 83.8 | Confident | 0 Ų | 0 | 68.7 Ų | 68.7 | 0% | 0 | 37% | 0.371 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.6 | 110.4 | 165.4 | -55 | -176.3 | 0 | 0 | 0 | 107.7 | F183 N184 V185 R204 L221 L223 I244 W249 | F183-I202 HydrophobicContact CD1-CG2 4.21Å; F183-I202 HydrophobicContact CD2-CG2 3.86Å; F183-I202 HydrophobicContact CE1-CD1 4.34Å; F183-I202 HydrophobicContact CE1-CG2 3.81Å; F183-I202 HydrophobicContact CE2-CG2 3.41Å; F183-I202 VanDerWaalsContact CE2-CG2 3.41Å; F183-I202 HydrophobicContact CG-CG2 4.25Å; F183-I202 HydrophobicContact CZ-CD1 3.77Å; F183-I202 HydrophobicContact CZ-CG2 3.41Å; F183-I202 VanDerWaalsContact CZ-CG2 3.41Å; N184-I202 CarbonylContact O-C 3.4Å; N184-I202 WeakPolarHBondContact O-CA 3.47Å; V185-I202 HydrophobicContact CG2-CD1 4.4Å; V185-I202 HydrophobicContact CG2-CG1 4.27Å; V185-I202 HydrophobicContact CG2-CG2 4.5Å; I202-R204 PolarHBondContact O-NH1 2.97Å; I202-L221 HydrophobicContact CD1-CD1 3.8Å; I202-L221 HydrophobicContact CG1-CD1 3.47Å; I202-L221 VanDerWaalsContact CG1-CD1 3.47Å; I202-L223 HydrophobicContact CD1-CD1 4.49Å; I202-I244 HydrophobicContact CD1-CD1 3.63Å; I202-W249 HydrophobicContact CB-CH2 3.67Å; I202-W249 HydrophobicContact CB-CZ2 3.93Å; I202-W249 HydrophobicContact CB-CZ3 4.43Å; I202-W249 HydrophobicContact CD1-CH2 4.22Å; I202-W249 HydrophobicContact CD1-CZ2 3.86Å; I202-W249 HydrophobicContact CG1-CH2 4.37Å; I202-W249 HydrophobicContact CG1-CZ2 4.17Å; I202-W249 HydrophobicContact CG2-CH2 4.01Å; I202-W249 HydrophobicContact CG2-CZ3 4.29Å |
| 203 | V | 96.5 | Very high | 85.5 | Confident | 0 Ų | 0 | 62.7 Ų | 62.7 | 0% | 0 | 35% | 0.352 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.2 | 135.3 | 176.8 | -179.8 | 0 | 0 | 0 | 0 | 109.5 | N184 R186 T201 E215 E216 R217 | N184-V203 PolarHBondContact N-O 2.91Å; N184-V203 PolarHBondContact O-N 3.11Å; R186-V203 VanDerWaalsContact CZ-CG2 3.46Å; T201-V203 HydrophobicContact CG2-CG2 3.79Å; V203-E215 HydrophobicContact CG1-CB 3.95Å; V203-E215 HydrophobicContact CG1-CG 3.75Å; V203-E216 WeakPolarHBondContact CA-O 3.46Å; V203-R217 HydrophobicContact CG2-CG 4.24Å |
| 204 | R | 98.2 | Very high | 87.2 | Confident | 0 Ų | 0 | 66 Ų | 66 | 0% | 0 | 37% | 0.365 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.6 | 134.1 | 169.6 | -55.1 | 87.9 | 62.1 | -158.5 | -3.1 | 109.9 | L181 H182 F183 I202 E216 E218 Y252 | L181-R204 HydrophobicContact CD1-CB 3.99Å; L181-R204 HydrophobicContact CD1-CG 4.22Å; H182-R204 VanDerWaalsContact O-CA 3.28Å; H182-R204 WeakPolarHBondContact O-CA 3.46Å; F183-R204 HydrophobicContact CD2-CG 3.91Å; I202-R204 PolarHBondContact O-NH1 2.97Å; R204-E216 HydrophobicContact CB-CB 4.5Å; R204-E216 IonicContact CZ-OE2 3.39Å; R204-E216 PolarHBondContact N-O 2.89Å; R204-E216 PolarHBondContact NH1-O 2.78Å; R204-E216 IonicContact NH2-OE2 3.8Å; R204-E216 PolarHBondContact NH2-OE2 3.48Å; R204-E216 VanDerWaalsContact NH2-OE2 3.09Å; R204-E216 PolarHBondContact O-N 2.84Å; R204-E218 IonicContact CZ-OE1 2.83Å; R204-E218 PolarHBondContact NH1-O 2.77Å; R204-E218 VanDerWaalsContact NH2-CD 3.33Å; R204-E218 IonicContact NH2-OE1 3.95Å; R204-E218 PolarHBondContact NH2-OE1 2.82Å; R204-E218 IonicContact NH2-OE2 2.61Å; R204-Y252 HydrophobicContact CB-CD2 3.51Å; R204-Y252 HydrophobicContact CB-CE2 3.65Å; R204-Y252 HydrophobicContact CB-CG 4.42Å; R204-Y252 HydrophobicContact CG-CD2 4.4Å |
| 205 | N | 98.5 | Very high | 88.6 | Confident | 3 Ų | 3 | 57.9 Ų | 57.9 | 2% | 0.016 | 34% | 0.338 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -154 | 173.9 | 177.9 | -155.5 | -6 | 0 | 0 | 0 | 110.6 | H182 W212 Q213 N214 E215 Y252 R255 | H182-N205 WeakPolarHBondContact CB-O 3.29Å; H182-N205 PolarHBondContact N-O 2.8Å; H182-N205 PolarHBondContact O-N 3.32Å; N205-W212 HydrophobicContact CB-CE3 3.96Å; N205-W212 HydrophobicContact CB-CZ3 4.12Å; N205-Q213 PolarHBondContact ND2-O 3.13Å; N205-Q213 WeakPolarHBondContact OD1-CA 3.46Å; N205-Q213 WeakPolarHBondContact OD1-CB 3.32Å; N205-Q213 PolarHBondContact OD1-N 2.85Å; N205-Q213 PolarHBondContact OD1-O 3.11Å; N205-N214 PolarHBondContact OD1-O 2.84Å; N205-N214 VanDerWaalsContact OD1-O 3.06Å; N205-E215 HydrophobicContact CB-CG 4.3Å; N205-E215 WeakPolarHBondContact ND2-CG 3.4Å; N205-Y252 VanDerWaalsContact CA-OH 3.32Å; N205-Y252 WeakPolarHBondContact CA-OH 3.25Å; N205-Y252 PolarHBondContact O-OH 2.64Å; N205-R255 PolarHBondContact OD1-NH1 2.68Å; N205-R255 VanDerWaalsContact OD1-NH1 3.11Å |
| 206 | S | 98.8 | Very high | 89.6 | Confident | 0 Ų | 0 | 54.6 Ų | 54.6 | 0% | 0 | 30% | 0.304 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.6 | 152.5 | 168.8 | -53.1 | 0 | 0 | 0 | 0 | 109.2 | I179 A180 Q213 Y252 | I179-S206 CarbonylContact O-C 3.55Å; I179-S206 WeakPolarHBondContact O-CA 3.24Å; I179-S206 WeakPolarHBondContact O-CB 3.45Å; A180-S206 PolarHBondContact O-OG 2.76Å; S206-Q213 WeakPolarHBondContact O-CG 3.18Å; S206-Q213 PolarHBondContact O-N 3.3Å; S206-Y252 PolarHBondContact N-OH 3.01Å; S206-Y252 VanDerWaalsContact N-OH 3.09Å; S206-Y252 PolarHBondContact OG-OH 2.83Å |
| 207 | Q | 98.7 | Very high | 90.8 | Very high | 45 Ų | 45 | 54.8 Ų | 54.8 | 21% | 0.21 | 30% | 0.296 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.3 | 120.2 | 173.5 | -173.8 | -174.4 | 86.7 | 0 | 0 | 108.7 | D178 I179 T211 W212 | D178-Q207 WeakPolarHBondContact CB-O 3.47Å; I179-Q207 HydrophobicContact CB-CB 4.02Å; I179-Q207 HydrophobicContact CD1-CB 4.16Å; I179-Q207 HydrophobicContact CG1-CB 4.25Å; I179-Q207 PolarHBondContact N-O 3.39Å; I179-Q207 PolarHBondContact O-N 2.82Å; Q207-T211 WeakPolarHBondContact CA-O 3.06Å; Q207-W212 HydrophobicContact CB-CD2 4.12Å; Q207-W212 HydrophobicContact CB-CE3 3.82Å; Q207-W212 HydrophobicContact CB-CH2 4.33Å; Q207-W212 HydrophobicContact CB-CZ3 3.93Å; Q207-W212 HydrophobicContact CG-CD2 4.33Å; Q207-W212 VanDerWaalsContact NE2-NE1 3.18Å |
| 208 | F | 98.3 | Very high | 92 | Very high | 48 Ų | 48 | 57.6 Ų | 57.6 | 21% | 0.211 | 31% | 0.305 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.4 | 129 | 178.8 | -60.4 | -63.5 | 0 | 0 | 0 | 109.8 | D178 G210 T211 Q213 R255 T256 | D178-F208 HydrophobicContact CB-CD1 3.74Å; D178-F208 HydrophobicContact CB-CE1 4.27Å; D178-F208 WeakPolarHBondContact OD1-CA 3.29Å; F208-G210 PolarHBondContact O-N 3.38Å; F208-T211 PolarHBondContact N-O 2.91Å; F208-T211 PolarHBondContact O-N 3.24Å; F208-Q213 HydrophobicContact CD2-CG 3.78Å; F208-Q213 HydrophobicContact CE2-CG 4.12Å; F208-R255 HydrophobicContact CE2-CB 3.84Å; F208-R255 HydrophobicContact CZ-CB 3.98Å; F208-T256 HydrophobicContact CE1-CG2 4.21Å; F208-T256 HydrophobicContact CZ-CG2 4.29Å |
| 209 | G | 97 | Very high | 93 | Very high | 69 Ų | 69 | 56.1 Ų | 56.1 | 71% | 0.711 | 31% | 0.309 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 56.5 | 35.6 | -176.4 | 0 | 0 | 0 | 0 | 0 | 112.6 | D178 T211 | D178-G209 PolarHBondContact OD1-N 2.91Å; G209-T211 PolarHBondContact O-N 2.81Å |
| 210 | G | 95.9 | Very high | 94.1 | Very high | 52 Ų | 52 | 58 Ų | 58 | 54% | 0.536 | 32% | 0.317 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 75 | 1.4 | -175.9 | 0 | 0 | 0 | 0 | 0 | 115.4 | F208 | F208-G210 PolarHBondContact O-N 3.38Š|
| 211 | T | 98.4 | Very high | 95.1 | Very high | 89 Ų | 89 | 57.1 Ų | 57.1 | 55% | 0.546 | 31% | 0.312 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.4 | 121.2 | -178 | -57.7 | 0 | 0 | 0 | 0 | 111.7 | Q207 F208 G209 Q213 | Q207-T211 WeakPolarHBondContact CA-O 3.06Å; F208-T211 PolarHBondContact N-O 2.91Å; F208-T211 PolarHBondContact O-N 3.24Å; G209-T211 PolarHBondContact O-N 2.81Å; T211-Q213 PolarHBondContact O-NE2 2.82Å |
| 212 | W | 98.6 | Very high | 95.3 | Very high | 112 Ų | 112 | 60 Ų | 60 | 42% | 0.424 | 33% | 0.33 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -65.3 | 141.2 | 173.7 | -70.5 | 107.6 | 0 | 0 | 0 | 111.8 | I179 H182 N205 Q207 | I179-W212 HydrophobicContact CD1-CH2 3.92Å; H182-W212 HydrophobicContact CB-CH2 3.76Å; H182-W212 HydrophobicContact CB-CZ3 3.53Å; H182-W212 AromaticContact CD2-CH2 3.51Å; H182-W212 AromaticContact CD2-CZ3 3.68Å; H182-W212 AromaticContact CE1-CH2 3.86Å; H182-W212 AromaticContact CG-CH2 3.4Å; H182-W212 VanDerWaalsContact CG-CH2 3.4Å; H182-W212 AromaticContact CG-CZ3 3.62Å; H182-W212 AromaticContact ND1-CH2 3.64Å; H182-W212 AromaticContact NE2-CH2 3.8Å; N205-W212 HydrophobicContact CB-CE3 3.96Å; N205-W212 HydrophobicContact CB-CZ3 4.12Å; Q207-W212 HydrophobicContact CB-CD2 4.12Å; Q207-W212 HydrophobicContact CB-CE3 3.82Å; Q207-W212 HydrophobicContact CB-CH2 4.33Å; Q207-W212 HydrophobicContact CB-CZ3 3.93Å; Q207-W212 HydrophobicContact CG-CD2 4.33Å; Q207-W212 VanDerWaalsContact NE2-NE1 3.18Å |
| 213 | Q | 98.4 | Very high | 95.3 | Very high | 84 Ų | 84 | 60.4 Ų | 60.4 | 39% | 0.393 | 33% | 0.332 | S | S | . | . | trans | -93.5 | -161.3 | 176.2 | -58.8 | -59.2 | -56.5 | 0 | 0 | 110.8 | N205 S206 F208 T211 E215 R255 | N205-Q213 PolarHBondContact ND2-O 3.13Å; N205-Q213 WeakPolarHBondContact OD1-CA 3.46Å; N205-Q213 WeakPolarHBondContact OD1-CB 3.32Å; N205-Q213 PolarHBondContact OD1-N 2.85Å; N205-Q213 PolarHBondContact OD1-O 3.11Å; S206-Q213 WeakPolarHBondContact O-CG 3.18Å; S206-Q213 PolarHBondContact O-N 3.3Å; F208-Q213 HydrophobicContact CD2-CG 3.78Å; F208-Q213 HydrophobicContact CE2-CG 4.12Å; T211-Q213 PolarHBondContact O-NE2 2.82Å; Q213-E215 PolarHBondContact O-N 2.93Å; Q213-R255 VanDerWaalsContact CB-NH1 3.33Å | ||
| 214 | N | 97.7 | Very high | 95.2 | Very high | 134 Ų | 134 | 66.2 Ų | 66.2 | 72% | 0.717 | 36% | 0.359 | S | S | * | . | P | Polyproline II helix | trans | -72 | 125.6 | 177 | -66.1 | -32.7 | 0 | 0 | 0 | 111.7 | N205 R255 | N205-N214 PolarHBondContact OD1-O 2.84Å; N205-N214 VanDerWaalsContact OD1-O 3.06Å; N214-R255 VanDerWaalsContact O-CZ 3.26Å; N214-R255 PolarHBondContact O-NH1 2.63Å; N214-R255 PolarHBondContact O-NH2 3.09Å |
| 215 | E | 97.2 | Very high | 95.1 | Very high | 82 Ų | 82 | 69.9 Ų | 69.9 | 38% | 0.383 | 38% | 0.375 | S | S | . | . | P | Polyproline II helix | trans | -72 | 139.6 | 175.9 | -68.6 | 179.7 | 138.1 | 0 | 0 | 112 | R186 V203 N205 Q213 R217 | R186-E215 IonicContact CZ-OE1 3.01Å; R186-E215 IonicContact NH1-OE1 3.29Å; R186-E215 IonicContact NH2-OE1 3.47Å; R186-E215 PolarHBondContact NH2-OE1 2.79Å; R186-E215 VanDerWaalsContact NH2-OE1 3.14Å; V203-E215 HydrophobicContact CG1-CB 3.95Å; V203-E215 HydrophobicContact CG1-CG 3.75Å; N205-E215 HydrophobicContact CB-CG 4.3Å; N205-E215 WeakPolarHBondContact ND2-CG 3.4Å; Q213-E215 PolarHBondContact O-N 2.93Å; E215-R217 HydrophobicContact CB-CG 4.24Å; E215-R217 IonicContact OE1-NH2 2.99Å; E215-R217 PolarHBondContact OE1-NH2 3.39Å; E215-R217 IonicContact OE2-CZ 3.91Å; E215-R217 IonicContact OE2-NE 3.83Å; E215-R217 PolarHBondContact OE2-NE 2.75Å; E215-R217 IonicContact OE2-NH2 3.09Å; E215-R217 PolarHBondContact OE2-NH2 2.85Å |
| 216 | E | 96.3 | Very high | 95 | Very high | 39 Ų | 39 | 72.2 Ų | 72.2 | 18% | 0.182 | 39% | 0.388 | C | S | . | . | B | Isolated β-bridge | trans | -103.4 | 134.6 | 163.7 | -66.2 | 170.5 | -148.2 | 0 | 0 | 109.4 | V203 R204 Y252 R255 | V203-E216 WeakPolarHBondContact CA-O 3.46Å; R204-E216 HydrophobicContact CB-CB 4.5Å; R204-E216 IonicContact CZ-OE2 3.39Å; R204-E216 PolarHBondContact N-O 2.89Å; R204-E216 PolarHBondContact NH1-O 2.78Å; R204-E216 IonicContact NH2-OE2 3.8Å; R204-E216 PolarHBondContact NH2-OE2 3.48Å; R204-E216 VanDerWaalsContact NH2-OE2 3.09Å; R204-E216 PolarHBondContact O-N 2.84Å; E216-Y252 VanDerWaalsContact CD-CD2 3.47Å; E216-Y252 HydrophobicContact CG-CE2 4.33Å; E216-Y252 WeakPolarHBondContact OE1-CD2 3.28Å; E216-Y252 VanDerWaalsContact OE1-CE2 3.27Å; E216-Y252 WeakPolarHBondContact OE1-CE2 3.45Å; E216-Y252 VanDerWaalsContact OE2-CD2 3.23Å; E216-Y252 WeakPolarHBondContact OE2-CD2 3.34Å; E216-R255 IonicContact OE1-NH2 3.61Å; E216-R255 PolarHBondContact OE1-NH2 3.24Å |
| 217 | R | 92.8 | Very high | 94.9 | Very high | 91 Ų | 91 | 74.4 Ų | 74.4 | 34% | 0.343 | 40% | 0.398 | S | S | . | . | trans | -138 | -7.3 | -164.1 | -69.3 | 174 | 162.3 | -91.2 | 8.3 | 113.7 | E189 V203 E215 | E189-R217 IonicContact OE1-CZ 3.89Å; E189-R217 IonicContact OE1-NH1 2.66Å; E189-R217 PolarHBondContact OE1-NH1 3.08Å; E189-R217 IonicContact OE1-NH2 3.97Å; E189-R217 IonicContact OE2-NH1 3.73Å; V203-R217 HydrophobicContact CG2-CG 4.24Å; E215-R217 HydrophobicContact CB-CG 4.24Å; E215-R217 IonicContact OE1-NH2 2.99Å; E215-R217 PolarHBondContact OE1-NH2 3.39Å; E215-R217 IonicContact OE2-CZ 3.91Å; E215-R217 IonicContact OE2-NE 3.83Å; E215-R217 PolarHBondContact OE2-NE 2.75Å; E215-R217 IonicContact OE2-NH2 3.09Å; E215-R217 PolarHBondContact OE2-NH2 2.85Å | ||
| 218 | E | 88.2 | Confident | 94.8 | Very high | 116 Ų | 116 | 72.3 Ų | 72.3 | 54% | 0.542 | 39% | 0.389 | S | S | . | . | trans | -67.4 | 153 | 175.7 | 69.6 | -72.9 | 171.2 | 0 | 0 | 111.5 | R204 | R204-E218 IonicContact CZ-OE1 2.83Å; R204-E218 PolarHBondContact NH1-O 2.77Å; R204-E218 VanDerWaalsContact NH2-CD 3.33Å; R204-E218 IonicContact NH2-OE1 3.95Å; R204-E218 PolarHBondContact NH2-OE1 2.82Å; R204-E218 IonicContact NH2-OE2 2.61Å | ||
| 219 | G | 86.6 | Confident | 94.8 | Very high | 49 Ų | 49 | 70.1 Ų | 70.1 | 51% | 0.505 | 38% | 0.379 | S | S | . | . | S | Bend | trans | 107.7 | 148 | -175.1 | 0 | 0 | 0 | 0 | 0 | 112.3 | ||
| 220 | K | 87.1 | Confident | 94.8 | Very high | 157 Ų | 157 | 67.7 Ų | 67.7 | 68% | 0.683 | 35% | 0.349 | S | S | * | . | trans | -84.9 | 137.7 | 178.1 | -176.4 | -174.6 | 173.5 | -173.3 | 0 | 109.1 | T222 W249 | K220-T222 PolarHBondContact O-N 2.9Å; K220-W249 PolarHBondContact O-NE1 2.84Å | ||
| 221 | L | 89.5 | Confident | 94.9 | Very high | 24 Ų | 24 | 65.2 Ų | 65.2 | 13% | 0.126 | 32% | 0.324 | C | S | . | . | trans | -64.3 | 118.3 | 164.7 | -178.8 | 69.5 | 0 | 0 | 0 | 109.6 | V185 F187 N200 I202 L223 | V185-L221 HydrophobicContact CG1-CD1 3.73Å; F187-L221 HydrophobicContact CD1-CD2 3.63Å; F187-L221 HydrophobicContact CE1-CD2 3.79Å; N200-L221 HydrophobicContact CB-CB 4.22Å; N200-L221 HydrophobicContact CB-CD2 3.2Å; N200-L221 HydrophobicContact CB-CG 4.28Å; I202-L221 HydrophobicContact CD1-CD1 3.8Å; I202-L221 HydrophobicContact CG1-CD1 3.47Å; I202-L221 VanDerWaalsContact CG1-CD1 3.47Å; L221-L223 HydrophobicContact CD1-CB 3.97Å; L221-L223 WeakPolarHBondContact CD2-O 3.4Å; L221-L223 WeakPolarHBondContact CG-O 3.37Å | ||
| 222 | T | 92.5 | Very high | 94.9 | Very high | 66 Ų | 66 | 62.6 Ų | 62.6 | 41% | 0.405 | 31% | 0.306 | S | S | . | . | trans | -111 | 3.4 | 176.4 | 53.6 | 0 | 0 | 0 | 0 | 113.1 | K220 | K220-T222 PolarHBondContact O-N 2.9Š| ||
| 223 | L | 95.4 | Very high | 95 | Very high | 8 Ų | 8 | 57.2 Ų | 57.2 | 4% | 0.042 | 29% | 0.286 | C | S | . | . | trans | -94 | 147.5 | 173 | -62.6 | 174 | 0 | 0 | 0 | 110.2 | F168 V185 F187 I202 L221 F229 L231 I244 | F168-L223 HydrophobicContact CE1-CD1 4.38Å; F168-L223 HydrophobicContact CZ-CD1 3.91Å; V185-L223 HydrophobicContact CG1-CD1 4.2Å; V185-L223 HydrophobicContact CG2-CD1 3.69Å; F187-L223 HydrophobicContact CE1-CB 4.44Å; F187-L223 HydrophobicContact CZ-CB 4.46Å; I202-L223 HydrophobicContact CD1-CD1 4.49Å; L221-L223 HydrophobicContact CD1-CB 3.97Å; L221-L223 WeakPolarHBondContact CD2-O 3.4Å; L221-L223 WeakPolarHBondContact CG-O 3.37Å; L223-F229 HydrophobicContact CD2-CB 3.4Å; L223-F229 HydrophobicContact CD2-CD1 4.32Å; L223-F229 HydrophobicContact CD2-CG 3.88Å; L223-L231 HydrophobicContact CD1-CD2 4.47Å; L223-I244 HydrophobicContact CD2-CG2 3.48Å; L223-I244 VanDerWaalsContact CD2-CG2 3.48Å; L223-I244 HydrophobicContact CG-CD1 4.5Å; L223-I244 HydrophobicContact CG-CG2 4.06Å | ||
| 224 | E | 94.7 | Very high | 95 | Very high | 123 Ų | 123 | 53.5 Ų | 53.5 | 58% | 0.575 | 27% | 0.268 | S | S | * | . | trans | -123.3 | 150.4 | 179.7 | -64.5 | -174.8 | -128.9 | 0 | 0 | 110 | P161 H227 | P161-E224 WeakPolarHBondContact CG-O 3.29Å; E224-H227 HydrophobicContact CB-CB 4.04Å; E224-H227 IonicContact OE2-CE1 3.86Å | ||
| 225 | K | 96.1 | Very high | 95 | Very high | 76 Ų | 76 | 47.1 Ų | 47.1 | 33% | 0.33 | 23% | 0.234 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -65.5 | 146.6 | 171.7 | -56 | -175.6 | -168.2 | -167 | 0 | 108.8 | A165 F187 H227 | A165-K225 HydrophobicContact CB-CG 4.46Å; A165-K225 WeakPolarHBondContact O-CE 3.17Å; A165-K225 PolarHBondContact O-NZ 2.78Å; F187-K225 HydrophobicContact CD1-CG 3.99Å; F187-K225 HydrophobicContact CD2-CG 4.39Å; F187-K225 HydrophobicContact CE1-CG 4.18Å; F187-K225 HydrophobicContact CG-CG 4.1Å; F187-K225 HydrophobicContact CZ-CG 4.47Å; K225-H227 PolarHBondContact O-N 2.91Å; K225-H227 VanDerWaalsContact O-N 3.13Å; K225-H227 PolarHBondContact O-ND1 3.13Å |
| 226 | D | 96.4 | Very high | 95.1 | Very high | 52 Ų | 52 | 47.2 Ų | 47.2 | 28% | 0.278 | 24% | 0.235 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 61.7 | 18.6 | 175.9 | -152 | 40.6 | 0 | 0 | 0 | 114.1 | P161 K163 | P161-D226 WeakPolarHBondContact O-CA 3.49Å; P161-D226 PolarHBondContact O-N 2.84Å; K163-D226 WeakPolarHBondContact CE-OD1 3.3Å; K163-D226 WeakPolarHBondContact CE-OD2 3.04Å; K163-D226 HydrophobicContact CG-CB 3.96Å; K163-D226 WeakPolarHBondContact CG-OD1 3Å |
| 227 | H | 97.2 | Very high | 95.1 | Very high | 46 Ų | 46 | 50 Ų | 50 | 21% | 0.213 | 25% | 0.254 | C | S | . | . | B | Isolated β-bridge | trans | -120.8 | 131.7 | 174.9 | -69.4 | 69 | 0 | 0 | 0 | 108.9 | Q101 P161 E224 K225 | Q101-H227 HydrophobicContact CB-CB 4.43Å; Q101-H227 CarbonylContact O-C 3.49Å; Q101-H227 WeakPolarHBondContact O-CA 3.46Å; P161-H227 WeakPolarHBondContact CD-O 3.42Å; E224-H227 HydrophobicContact CB-CB 4.04Å; E224-H227 IonicContact OE2-CE1 3.86Å; K225-H227 PolarHBondContact O-N 2.91Å; K225-H227 VanDerWaalsContact O-N 3.13Å; K225-H227 PolarHBondContact O-ND1 3.13Å |
| 228 | A | 97.3 | Very high | 95.4 | Very high | 2 Ų | 2 | 53 Ų | 53 | 2% | 0.017 | 27% | 0.272 | C | S | . | . | trans | -58.5 | 149.9 | 172.3 | 0 | 0 | 0 | 0 | 0 | 110.5 | F98 Q101 G159 V160 | F98-A228 HydrophobicContact CD1-CB 4.09Å; F98-A228 HydrophobicContact CG-CB 4.35Å; Q101-A228 WeakPolarHBondContact CB-O 3.36Å; Q101-A228 WeakPolarHBondContact CG-O 3.43Å; Q101-A228 PolarHBondContact O-N 3.07Å; G159-A228 CarbonylContact O-C 3.59Å; G159-A228 VanDerWaalsContact O-CA 3.25Å; G159-A228 WeakPolarHBondContact O-CA 3.45Å; V160-A228 HydrophobicContact CG2-CB 4Å | ||
| 229 | F | 97.7 | Very high | 95.9 | Very high | 2 Ų | 2 | 48.1 Ų | 48.1 | 1% | 0.009 | 25% | 0.251 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -139.5 | 162.7 | 174.5 | 67.2 | -101.5 | 0 | 0 | 0 | 111.3 | V157 S158 G159 P161 F168 L223 L231 N245 V270 | V157-F229 HydrophobicContact CG1-CE2 4.34Å; S158-F229 VanDerWaalsContact CA-O 3.22Å; S158-F229 WeakPolarHBondContact CA-O 3.43Å; S158-F229 WeakPolarHBondContact CB-O 3.31Å; G159-F229 PolarHBondContact N-O 2.91Å; G159-F229 WeakPolarHBondContact O-CD1 3.4Å; G159-F229 WeakPolarHBondContact O-CE1 3.25Å; G159-F229 PolarHBondContact O-N 2.78Å; P161-F229 HydrophobicContact CG-CD1 3.89Å; P161-F229 HydrophobicContact CG-CE1 3.89Å; F168-F229 HydrophobicContact CE1-CE1 4.24Å; F168-F229 HydrophobicContact CE2-CE1 4.35Å; F168-F229 AromaticContact CE2-CZ 3.93Å; F168-F229 HydrophobicContact CE2-CZ 3.93Å; F168-F229 AromaticContact CZ-CE1 3.77Å; F168-F229 HydrophobicContact CZ-CE1 3.77Å; F168-F229 AromaticContact CZ-CZ 3.78Å; F168-F229 HydrophobicContact CZ-CZ 3.78Å; L223-F229 HydrophobicContact CD2-CB 3.4Å; L223-F229 HydrophobicContact CD2-CD1 4.32Å; L223-F229 HydrophobicContact CD2-CG 3.88Å; F229-L231 HydrophobicContact CD2-CD1 4.24Å; F229-L231 HydrophobicContact CD2-CD2 4.46Å; F229-L231 HydrophobicContact CD2-CG 3.7Å; F229-L231 HydrophobicContact CE2-CD1 3.75Å; F229-L231 HydrophobicContact CE2-CG 3.68Å; F229-L231 HydrophobicContact CZ-CD1 4.49Å; F229-N245 WeakPolarHBondContact CA-OD1 3.46Å; F229-V270 HydrophobicContact CE1-CG2 3.82Å; F229-V270 HydrophobicContact CZ-CG2 3.93Å |
| 230 | D | 97.3 | Very high | 96.5 | Very high | 17 Ų | 17 | 45.9 Ų | 45.9 | 9% | 0.091 | 23% | 0.227 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 126 | 159.8 | -52.8 | -66.5 | 0 | 0 | 0 | 110.2 | R23 R87 S158 I244 N245 | R23-D230 IonicContact CZ-OD2 3.61Å; R23-D230 IonicContact NH2-OD1 3.42Å; R23-D230 IonicContact NH2-OD2 3.06Å; R23-D230 PolarHBondContact NH2-OD2 3.03Å; R87-D230 IonicContact CZ-OD1 3.8Å; R87-D230 VanDerWaalsContact CZ-OD1 3.29Å; R87-D230 IonicContact CZ-OD2 3.32Å; R87-D230 IonicContact NH1-OD1 2.9Å; R87-D230 PolarHBondContact NH1-OD1 3.37Å; R87-D230 IonicContact NH1-OD2 3.38Å; R87-D230 IonicContact NH2-OD1 3.39Å; R87-D230 PolarHBondContact NH2-OD1 2.86Å; R87-D230 IonicContact NH2-OD2 3.52Å; R87-D230 PolarHBondContact NH2-OD2 2.81Å; S158-D230 WeakPolarHBondContact CB-OD1 3.49Å; S158-D230 PolarHBondContact OG-OD1 3.34Å; D230-I244 CarbonylContact O-C 3.58Å; D230-I244 WeakPolarHBondContact O-CA 3.28Å; D230-N245 PolarHBondContact N-OD1 2.94Å; D230-N245 PolarHBondContact O-N 3.28Å |
| 231 | L | 98.5 | Very high | 97 | Very high | 1 Ų | 1 | 39.7 Ų | 39.7 | 1% | 0.005 | 20% | 0.201 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -100.9 | 135.3 | 163.7 | -60.8 | 174 | 0 | 0 | 0 | 108.3 | Y156 V157 F168 V170 F183 L223 F229 F233 F243 I244 | Y156-L231 WeakPolarHBondContact CA-O 3.5Å; V157-L231 HydrophobicContact CB-CB 4.27Å; V157-L231 PolarHBondContact N-O 3.32Å; V157-L231 PolarHBondContact O-N 2.65Å; F168-L231 HydrophobicContact CE2-CD1 4.31Å; V170-L231 HydrophobicContact CG2-CD1 4Å; F183-L231 HydrophobicContact CD1-CD1 4.15Å; F183-L231 HydrophobicContact CE1-CD1 3.83Å; F183-L231 HydrophobicContact CE1-CD2 3.95Å; F183-L231 HydrophobicContact CZ-CD2 4.12Å; L223-L231 HydrophobicContact CD1-CD2 4.47Å; F229-L231 HydrophobicContact CD2-CD1 4.24Å; F229-L231 HydrophobicContact CD2-CD2 4.46Å; F229-L231 HydrophobicContact CD2-CG 3.7Å; F229-L231 HydrophobicContact CE2-CD1 3.75Å; F229-L231 HydrophobicContact CE2-CG 3.68Å; F229-L231 HydrophobicContact CZ-CD1 4.49Å; L231-F233 HydrophobicContact CB-CD2 4.46Å; L231-F233 HydrophobicContact CB-CE2 3.73Å; L231-F233 HydrophobicContact CB-CZ 4.28Å; L231-F233 HydrophobicContact CD1-CE2 4.17Å; L231-F233 HydrophobicContact CD1-CZ 4.14Å; L231-F243 WeakPolarHBondContact CA-O 3.29Å; L231-I244 HydrophobicContact CD2-CB 4.44Å; L231-I244 HydrophobicContact CD2-CD1 4.32Å; L231-I244 HydrophobicContact CD2-CG1 3.75Å; L231-I244 HydrophobicContact CD2-CG2 4.43Å |
| 232 | M | 98.4 | Very high | 97.4 | Very high | 33 Ų | 33 | 38.6 Ų | 38.6 | 16% | 0.163 | 20% | 0.195 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -125.1 | 122.5 | 165.9 | 178.8 | -175.2 | 66.7 | 0 | 0 | 108.8 | L155 Y156 V234 V242 F243 | L155-M232 CarbonylContact O-C 3.55Å; L155-M232 VanDerWaalsContact O-CA 3.3Å; L155-M232 WeakPolarHBondContact O-CA 3.43Å; Y156-M232 HydrophobicContact CD1-CB 4.17Å; Y156-M232 HydrophobicContact CD1-CG 4.03Å; Y156-M232 HydrophobicContact CD1-SD 4.34Å; Y156-M232 HydrophobicContact CE1-CB 4.29Å; Y156-M232 HydrophobicContact CE1-CG 3.78Å; Y156-M232 HydrophobicContact CE1-SD 3.52Å; Y156-M232 VanDerWaalsContact CE1-SD 3.52Å; M232-V234 HydrophobicContact CE-CG2 3.89Å; M232-V234 HydrophobicContact CG-CG2 4.26Å; M232-V234 HydrophobicContact SD-CG2 4.26Å; M232-V242 WeakPolarHBondContact O-CA 3.49Å; M232-F243 HydrophobicContact CB-CB 4.23Å; M232-F243 HydrophobicContact CE-CB 3.99Å; M232-F243 HydrophobicContact CE-CD1 3.97Å; M232-F243 HydrophobicContact CE-CD2 3.29Å; M232-F243 HydrophobicContact CE-CE1 4.27Å; M232-F243 HydrophobicContact CE-CE2 3.66Å; M232-F243 HydrophobicContact CE-CG 3.48Å; M232-F243 VanDerWaalsContact CE-CG 3.48Å; M232-F243 HydrophobicContact CE-CZ 4.14Å; M232-F243 PolarHBondContact N-O 2.84Å; M232-F243 PolarHBondContact O-N 3.46Å |
| 233 | F | 98.7 | Very high | 97.7 | Very high | 0 Ų | 0 | 37.6 Ų | 37.6 | 0% | 0 | 19% | 0.185 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -103.5 | 122.2 | 170.9 | -55.7 | -96.3 | 0 | 0 | 0 | 107.6 | F149 R154 L155 V170 I172 L181 F183 L231 Q241 V242 | F149-F233 HydrophobicContact CZ-CB 4.34Å; F149-F233 WeakPolarHBondContact CZ-O 3.48Å; R154-F233 CarbonylContact C-O 3.5Å; R154-F233 VanDerWaalsContact CA-O 3.3Å; R154-F233 WeakPolarHBondContact CA-O 3.2Å; L155-F233 HydrophobicContact CB-CB 4.26Å; L155-F233 HydrophobicContact CB-CD2 4.5Å; L155-F233 HydrophobicContact CD2-CD2 3.99Å; L155-F233 HydrophobicContact CG-CD2 4.19Å; L155-F233 PolarHBondContact N-O 2.84Å; L155-F233 PolarHBondContact O-N 2.8Å; V170-F233 HydrophobicContact CB-CE2 4.31Å; V170-F233 HydrophobicContact CB-CZ 4.09Å; V170-F233 HydrophobicContact CG1-CE2 3.82Å; V170-F233 HydrophobicContact CG1-CZ 4.01Å; I172-F233 HydrophobicContact CD1-CB 4.23Å; I172-F233 HydrophobicContact CD1-CD1 4.32Å; I172-F233 HydrophobicContact CD1-CG 4.23Å; L181-F233 HydrophobicContact CD2-CD1 3.72Å; L181-F233 HydrophobicContact CD2-CE1 3.87Å; F183-F233 HydrophobicContact CB-CE1 3.87Å; F183-F233 HydrophobicContact CB-CZ 3.98Å; F183-F233 HydrophobicContact CD1-CE1 4.39Å; F183-F233 AromaticContact CD1-CZ 3.97Å; F183-F233 HydrophobicContact CD1-CZ 3.97Å; F183-F233 AromaticContact CD2-CE1 3.88Å; F183-F233 HydrophobicContact CD2-CE1 3.88Å; F183-F233 HydrophobicContact CD2-CZ 4.27Å; F183-F233 HydrophobicContact CE1-CZ 4.5Å; F183-F233 HydrophobicContact CE2-CE1 4.49Å; F183-F233 AromaticContact CG-CE1 3.8Å; F183-F233 HydrophobicContact CG-CE1 3.8Å; F183-F233 AromaticContact CG-CZ 3.82Å; F183-F233 HydrophobicContact CG-CZ 3.82Å; L231-F233 HydrophobicContact CB-CD2 4.46Å; L231-F233 HydrophobicContact CB-CE2 3.73Å; L231-F233 HydrophobicContact CB-CZ 4.28Å; L231-F233 HydrophobicContact CD1-CE2 4.17Å; L231-F233 HydrophobicContact CD1-CZ 4.14Å; F233-Q241 CarbonylContact C-O 3.48Å; F233-Q241 WeakPolarHBondContact CA-O 3.42Å; F233-V242 HydrophobicContact CD1-CG1 4.14Å; F233-V242 HydrophobicContact CD1-CG2 3.8Å; F233-V242 HydrophobicContact CE1-CG1 3.89Å; F233-V242 HydrophobicContact CE1-CG2 4.01Å; F233-V242 HydrophobicContact CZ-CG1 4.46Å |
| 234 | V | 98.7 | Very high | 97.8 | Very high | 5 Ų | 5 | 37.4 Ų | 37.4 | 3% | 0.03 | 18% | 0.184 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -103.1 | 120.9 | 172.6 | -170.2 | 0 | 0 | 0 | 0 | 107 | R154 M232 E236 F240 Q241 F243 | R154-V234 HydrophobicContact CG-CG1 4.23Å; R154-V234 HydrophobicContact CG-CG2 4.26Å; M232-V234 HydrophobicContact CE-CG2 3.89Å; M232-V234 HydrophobicContact CG-CG2 4.26Å; M232-V234 HydrophobicContact SD-CG2 4.26Å; V234-E236 HydrophobicContact CG1-CG 4.14Å; V234-E236 PolarHBondContact O-N 2.82Å; V234-F240 CarbonylContact O-C 3.54Å; V234-F240 VanDerWaalsContact O-CA 3.31Å; V234-F240 WeakPolarHBondContact O-CA 3.3Å; V234-Q241 HydrophobicContact CB-CB 4.08Å; V234-Q241 HydrophobicContact CG2-CB 4.4Å; V234-Q241 PolarHBondContact N-O 2.83Å; V234-Q241 PolarHBondContact O-N 2.82Å; V234-F243 HydrophobicContact CG2-CD2 4.16Å; V234-F243 HydrophobicContact CG2-CE2 3.74Å |
| 235 | N | 98.7 | Very high | 97.9 | Very high | 0 Ų | 0 | 34.2 Ų | 34.2 | 0% | 0 | 17% | 0.171 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -81.1 | 113.9 | 171.9 | -172.1 | 10.3 | 0 | 0 | 0 | 108.7 | F149 P151 G152 K153 F240 H254 P258 | F149-N235 HydrophobicContact CD1-CB 4.2Å; F149-N235 HydrophobicContact CE1-CB 3.78Å; F149-N235 HydrophobicContact CE2-CB 4.17Å; F149-N235 HydrophobicContact CZ-CB 3.76Å; F149-N235 PolarHBondContact O-ND2 2.83Å; P151-N235 CarbonylContact C-O 3.44Å; P151-N235 VanDerWaalsContact CA-O 3.28Å; P151-N235 WeakPolarHBondContact CA-O 3.4Å; G152-N235 PolarHBondContact N-O 3Å; K153-N235 PolarHBondContact O-N 2.82Å; N235-F240 HydrophobicContact CB-CD1 4.34Å; N235-F240 HydrophobicContact CB-CE1 4.35Å; N235-H254 PolarHBondContact OD1-CE1 3.27Å; N235-H254 PolarHBondContact OD1-NE2 2.93Å; N235-P258 PolarHBondContact ND2-O 3.11Å |
| 236 | E | 98.5 | Very high | 97.7 | Very high | 85 Ų | 85 | 33.5 Ų | 33.5 | 40% | 0.397 | 19% | 0.185 | S | C | . | . | trans | -108 | 174.1 | 171.3 | -62 | -176.9 | 162.1 | 0 | 0 | 110.5 | V234 H238 S239 Q241 H254 | V234-E236 HydrophobicContact CG1-CG 4.14Å; V234-E236 PolarHBondContact O-N 2.82Å; E236-H238 VanDerWaalsContact C-N 3.25Å; E236-H238 PolarHBondContact O-N 2.79Å; E236-S239 WeakPolarHBondContact CA-O 3.25Å; E236-S239 WeakPolarHBondContact CB-O 3.17Å; E236-S239 PolarHBondContact N-O 2.71Å; E236-Q241 HydrophobicContact CG-CG 4.01Å; E236-Q241 WeakPolarHBondContact OE1-CG 3.45Å; E236-Q241 VanDerWaalsContact OE2-CG 3.27Å; E236-Q241 WeakPolarHBondContact OE2-CG 3.4Å; E236-Q241 PolarHBondContact OE2-NE2 2.82Å; E236-H254 PolarHBondContact O-CD2 3.01Å; E236-H254 PolarHBondContact O-NE2 3.15Å | ||
| 237 | V | 97.8 | Very high | 97.7 | Very high | 97 Ų | 97 | 37 Ų | 37 | 59% | 0.588 | 20% | 0.203 | S | C | * | . | S | Bend | trans | -61 | -34 | -176 | 179.5 | 0 | 0 | 0 | 0 | 112.4 | P151 | P151-V237 HydrophobicContact CB-CG2 4.36Š|
| 238 | H | 98.2 | Very high | 97.7 | Very high | 153 Ų | 153 | 39.2 Ų | 39.2 | 71% | 0.708 | 21% | 0.213 | S | C | * | . | S | Bend | trans | -109.5 | -24.3 | -173.6 | -60.2 | -55.6 | 0 | 0 | 0 | 114.5 | E236 H254 | E236-H238 VanDerWaalsContact C-N 3.25Å; E236-H238 PolarHBondContact O-N 2.79Å; H238-H254 PolarHBondContact O-N 2.69Å |
| 239 | S | 98.5 | Very high | 97.7 | Very high | 15 Ų | 15 | 41.1 Ų | 41.1 | 11% | 0.105 | 22% | 0.22 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -156.3 | 161 | -175.6 | 50.4 | 0 | 0 | 0 | 0 | 112.2 | E236 Q241 Y252 H254 | E236-S239 WeakPolarHBondContact CA-O 3.25Å; E236-S239 WeakPolarHBondContact CB-O 3.17Å; E236-S239 PolarHBondContact N-O 2.71Å; S239-Q241 PolarHBondContact OG-NE2 2.63Å; S239-Y252 CarbonylContact C-O 3.52Å; S239-Y252 WeakPolarHBondContact CA-O 3.25Å; S239-Y252 WeakPolarHBondContact CB-O 3.37Å; S239-H254 PolarHBondContact N-CD2 2.76Å; S239-H254 VanDerWaalsContact N-CD2 3.26Å |
| 240 | F | 98.7 | Very high | 97.7 | Very high | 1 Ų | 1 | 41.8 Ų | 41.8 | 0% | 0.004 | 22% | 0.224 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -76.9 | 129.1 | 157.1 | -59 | -78 | 0 | 0 | 0 | 109.6 | F149 I172 A180 L181 V234 N235 A251 Y252 H254 L261 | F149-F240 HydrophobicContact CD1-CE1 4.19Å; F149-F240 HydrophobicContact CE1-CD1 4.07Å; F149-F240 AromaticContact CE1-CE1 3.8Å; F149-F240 HydrophobicContact CE1-CE1 3.8Å; I172-F240 HydrophobicContact CD1-CD1 4.24Å; I172-F240 HydrophobicContact CD1-CE1 3.98Å; I172-F240 HydrophobicContact CD1-CZ 4.47Å; I172-F240 HydrophobicContact CG2-CE1 4.42Å; I172-F240 HydrophobicContact CG2-CZ 4.39Å; A180-F240 HydrophobicContact CB-CZ 4.46Å; L181-F240 HydrophobicContact CB-CD2 4Å; L181-F240 HydrophobicContact CB-CE2 3.74Å; L181-F240 HydrophobicContact CB-CZ 4.3Å; L181-F240 HydrophobicContact CD2-CB 4.13Å; L181-F240 HydrophobicContact CD2-CD2 3.87Å; L181-F240 HydrophobicContact CD2-CE2 4.39Å; L181-F240 HydrophobicContact CD2-CG 3.94Å; L181-F240 HydrophobicContact CG-CD2 4.46Å; V234-F240 CarbonylContact O-C 3.54Å; V234-F240 VanDerWaalsContact O-CA 3.31Å; V234-F240 WeakPolarHBondContact O-CA 3.3Å; N235-F240 HydrophobicContact CB-CD1 4.34Å; N235-F240 HydrophobicContact CB-CE1 4.35Å; F240-A251 CarbonylContact O-C 3.58Å; F240-A251 VanDerWaalsContact O-CA 3.28Å; F240-A251 WeakPolarHBondContact O-CA 3.32Å; F240-Y252 HydrophobicContact CD2-CD1 4Å; F240-Y252 PolarHBondContact N-O 2.76Å; F240-Y252 PolarHBondContact O-N 2.96Å; F240-H254 AromaticContact CD1-CE1 3.84Å; F240-H254 AromaticContact CD2-CE1 3.63Å; F240-H254 AromaticContact CD2-ND1 3.7Å; F240-H254 AromaticContact CE1-CE1 3.66Å; F240-H254 AromaticContact CE2-CE1 3.46Å; F240-H254 VanDerWaalsContact CE2-CE1 3.46Å; F240-H254 WeakPolarHBondContact CE2-CE1 3.36Å; F240-H254 AromaticContact CE2-ND1 3.33Å; F240-H254 VanDerWaalsContact CE2-ND1 3.33Å; F240-H254 WeakPolarHBondContact CE2-ND1 3.1Å; F240-H254 AromaticContact CG-CE1 3.84Å; F240-H254 AromaticContact CZ-CE1 3.49Å; F240-H254 VanDerWaalsContact CZ-CE1 3.49Å; F240-H254 WeakPolarHBondContact CZ-CE1 3.45Å; F240-H254 AromaticContact CZ-ND1 3.69Å; F240-L261 HydrophobicContact CE1-CD1 3.43Å; F240-L261 VanDerWaalsContact CE1-CD1 3.43Å; F240-L261 HydrophobicContact CZ-CD1 3.4Å; F240-L261 HydrophobicContact CZ-CD2 4.36Å |
| 241 | Q | 98.6 | Very high | 97.7 | Very high | 28 Ų | 28 | 43.1 Ų | 43.1 | 13% | 0.131 | 24% | 0.238 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -91.8 | 127.7 | 164.4 | -53 | -61.8 | -28.7 | 0 | 0 | 109.1 | F233 V234 E236 S239 F243 H248 | F233-Q241 CarbonylContact C-O 3.48Å; F233-Q241 WeakPolarHBondContact CA-O 3.42Å; V234-Q241 HydrophobicContact CB-CB 4.08Å; V234-Q241 HydrophobicContact CG2-CB 4.4Å; V234-Q241 PolarHBondContact N-O 2.83Å; V234-Q241 PolarHBondContact O-N 2.82Å; E236-Q241 HydrophobicContact CG-CG 4.01Å; E236-Q241 WeakPolarHBondContact OE1-CG 3.45Å; E236-Q241 VanDerWaalsContact OE2-CG 3.27Å; E236-Q241 WeakPolarHBondContact OE2-CG 3.4Å; E236-Q241 PolarHBondContact OE2-NE2 2.82Å; S239-Q241 PolarHBondContact OG-NE2 2.63Å; Q241-F243 HydrophobicContact CB-CD2 4.48Å; Q241-F243 HydrophobicContact CB-CE2 3.73Å; Q241-H248 PolarHBondContact OE1-NE2 3.12Å |
| 242 | V | 98.5 | Very high | 97.7 | Very high | 0 Ų | 0 | 43 Ų | 43 | 0% | 0 | 24% | 0.237 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -112.4 | 128.3 | -177.9 | -170.6 | 0 | 0 | 0 | 0 | 109.9 | F183 M232 F233 W249 C250 | F183-V242 HydrophobicContact CD2-CG1 4.26Å; F183-V242 HydrophobicContact CE2-CG1 3.66Å; F183-V242 HydrophobicContact CZ-CG1 4.12Å; M232-V242 WeakPolarHBondContact O-CA 3.49Å; F233-V242 HydrophobicContact CD1-CG1 4.14Å; F233-V242 HydrophobicContact CD1-CG2 3.8Å; F233-V242 HydrophobicContact CE1-CG1 3.89Å; F233-V242 HydrophobicContact CE1-CG2 4.01Å; F233-V242 HydrophobicContact CZ-CG1 4.46Å; V242-W249 PolarHBondContact O-N 3.43Å; V242-C250 PolarHBondContact N-O 2.8Å; V242-C250 PolarHBondContact O-N 2.97Å |
| 243 | F | 98.2 | Very high | 97.7 | Very high | 45 Ų | 45 | 44.2 Ų | 44.2 | 20% | 0.197 | 25% | 0.252 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -118.6 | 138.3 | 176.1 | -60.4 | -110.8 | 0 | 0 | 0 | 109.4 | L231 M232 V234 Q241 I247 H248 | L231-F243 WeakPolarHBondContact CA-O 3.29Å; M232-F243 HydrophobicContact CB-CB 4.23Å; M232-F243 HydrophobicContact CE-CB 3.99Å; M232-F243 HydrophobicContact CE-CD1 3.97Å; M232-F243 HydrophobicContact CE-CD2 3.29Å; M232-F243 HydrophobicContact CE-CE1 4.27Å; M232-F243 HydrophobicContact CE-CE2 3.66Å; M232-F243 HydrophobicContact CE-CG 3.48Å; M232-F243 VanDerWaalsContact CE-CG 3.48Å; M232-F243 HydrophobicContact CE-CZ 4.14Å; M232-F243 PolarHBondContact N-O 2.84Å; M232-F243 PolarHBondContact O-N 3.46Å; V234-F243 HydrophobicContact CG2-CD2 4.16Å; V234-F243 HydrophobicContact CG2-CE2 3.74Å; Q241-F243 HydrophobicContact CB-CD2 4.48Å; Q241-F243 HydrophobicContact CB-CE2 3.73Å; F243-I247 CarbonylContact C-O 3.48Å; F243-I247 WeakPolarHBondContact CA-O 3.43Å; F243-H248 VanDerWaalsContact CD1-CA 3.45Å; F243-H248 HydrophobicContact CD1-CB 3.86Å; F243-H248 HydrophobicContact CE1-CB 3.63Å; F243-H248 HydrophobicContact CZ-CB 4.22Å; F243-H248 AromaticContact CZ-CD2 3.76Å |
| 244 | I | 97.5 | Very high | 97.7 | Very high | 5 Ų | 5 | 45.8 Ų | 45.8 | 3% | 0.026 | 26% | 0.26 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -118.6 | 122.5 | 174.3 | -54.9 | -175.3 | 0 | 0 | 0 | 107.6 | F183 I202 L223 D230 L231 G246 I247 W249 | F183-I244 HydrophobicContact CZ-CD1 4.21Å; I202-I244 HydrophobicContact CD1-CD1 3.63Å; L223-I244 HydrophobicContact CD2-CG2 3.48Å; L223-I244 VanDerWaalsContact CD2-CG2 3.48Å; L223-I244 HydrophobicContact CG-CD1 4.5Å; L223-I244 HydrophobicContact CG-CG2 4.06Å; D230-I244 CarbonylContact O-C 3.58Å; D230-I244 WeakPolarHBondContact O-CA 3.28Å; L231-I244 HydrophobicContact CD2-CB 4.44Å; L231-I244 HydrophobicContact CD2-CD1 4.32Å; L231-I244 HydrophobicContact CD2-CG1 3.75Å; L231-I244 HydrophobicContact CD2-CG2 4.43Å; I244-G246 PolarHBondContact O-N 2.63Å; I244-I247 PolarHBondContact N-O 3.03Å; I244-I247 PolarHBondContact O-N 3.13Å; I244-W249 HydrophobicContact CD1-CB 4.11Å; I244-W249 HydrophobicContact CD1-CD2 3.88Å; I244-W249 HydrophobicContact CD1-CG 3.62Å; I244-W249 HydrophobicContact CG1-CB 3.91Å; I244-W249 HydrophobicContact CG1-CG 3.99Å |
| 245 | N | 95.4 | Very high | 97.7 | Very high | 55 Ų | 55 | 49.2 Ų | 49.2 | 29% | 0.294 | 27% | 0.272 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 51.1 | 40.7 | -179.5 | -60.1 | -23.1 | 0 | 0 | 0 | 112.7 | F229 D230 I247 | F229-N245 WeakPolarHBondContact CA-OD1 3.46Å; D230-N245 PolarHBondContact N-OD1 2.94Å; D230-N245 PolarHBondContact O-N 3.28Å; N245-I247 VanDerWaalsContact C-N 3.28Å; N245-I247 PolarHBondContact O-N 3.24Å |
| 246 | G | 93.3 | Very high | 97.7 | Very high | 62 Ų | 62 | 51.4 Ų | 51.4 | 64% | 0.639 | 29% | 0.285 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 81.5 | -5.7 | 179.3 | 0 | 0 | 0 | 0 | 0 | 115.6 | I244 | I244-G246 PolarHBondContact O-N 2.63Š|
| 247 | I | 95.7 | Very high | 97.6 | Very high | 124 Ų | 124 | 51.5 Ų | 51.5 | 64% | 0.636 | 29% | 0.288 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -99.2 | 130 | 179.7 | -56.9 | 176 | 0 | 0 | 0 | 109 | F243 I244 N245 W249 | F243-I247 CarbonylContact C-O 3.48Å; F243-I247 WeakPolarHBondContact CA-O 3.43Å; I244-I247 PolarHBondContact N-O 3.03Å; I244-I247 PolarHBondContact O-N 3.13Å; N245-I247 VanDerWaalsContact C-N 3.28Å; N245-I247 PolarHBondContact O-N 3.24Å; I247-W249 PolarHBondContact O-N 3.11Å |
| 248 | H | 97.7 | Very high | 97.6 | Very high | 94 Ų | 94 | 47.7 Ų | 47.7 | 44% | 0.435 | 27% | 0.266 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -59.6 | 128 | 172 | -179.2 | -94.5 | 0 | 0 | 0 | 109.6 | Q241 F243 C250 | Q241-H248 PolarHBondContact OE1-NE2 3.12Å; F243-H248 VanDerWaalsContact CD1-CA 3.45Å; F243-H248 HydrophobicContact CD1-CB 3.86Å; F243-H248 HydrophobicContact CE1-CB 3.63Å; F243-H248 HydrophobicContact CZ-CB 4.22Å; F243-H248 AromaticContact CZ-CD2 3.76Å; H248-C250 PolarHBondContact NE2-O 2.9Å |
| 249 | W | 97.3 | Very high | 97.6 | Very high | 42 Ų | 42 | 44.8 Ų | 44.8 | 16% | 0.159 | 26% | 0.256 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.6 | -45.9 | -173 | -175.7 | 85.1 | 0 | 0 | 0 | 112.3 | F183 I202 K220 V242 I244 I247 | F183-W249 HydrophobicContact CE2-CE3 4.25Å; F183-W249 HydrophobicContact CE2-CZ3 4.12Å; I202-W249 HydrophobicContact CB-CH2 3.67Å; I202-W249 HydrophobicContact CB-CZ2 3.93Å; I202-W249 HydrophobicContact CB-CZ3 4.43Å; I202-W249 HydrophobicContact CD1-CH2 4.22Å; I202-W249 HydrophobicContact CD1-CZ2 3.86Å; I202-W249 HydrophobicContact CG1-CH2 4.37Å; I202-W249 HydrophobicContact CG1-CZ2 4.17Å; I202-W249 HydrophobicContact CG2-CH2 4.01Å; I202-W249 HydrophobicContact CG2-CZ3 4.29Å; K220-W249 PolarHBondContact O-NE1 2.84Å; V242-W249 PolarHBondContact O-N 3.43Å; I244-W249 HydrophobicContact CD1-CB 4.11Å; I244-W249 HydrophobicContact CD1-CD2 3.88Å; I244-W249 HydrophobicContact CD1-CG 3.62Å; I244-W249 HydrophobicContact CG1-CB 3.91Å; I244-W249 HydrophobicContact CG1-CG 3.99Å; I247-W249 PolarHBondContact O-N 3.11Å |
| 250 | C | 97.4 | Very high | 97.5 | Very high | 15 Ų | 15 | 45.2 Ų | 45.2 | 10% | 0.101 | 26% | 0.258 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -156.4 | 170.3 | 173.8 | 82.3 | 0 | 0 | 0 | 0 | 112.6 | V242 H248 | V242-C250 PolarHBondContact N-O 2.8Å; V242-C250 PolarHBondContact O-N 2.97Å; H248-C250 PolarHBondContact NE2-O 2.9Å |
| 251 | A | 98.2 | Very high | 97.5 | Very high | 45 Ų | 45 | 45.1 Ų | 45.1 | 37% | 0.372 | 26% | 0.258 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -112.2 | 141.1 | 159.2 | 0 | 0 | 0 | 0 | 0 | 108.7 | F240 | F240-A251 CarbonylContact O-C 3.58Å; F240-A251 VanDerWaalsContact O-CA 3.28Å; F240-A251 WeakPolarHBondContact O-CA 3.32Å |
| 252 | Y | 98.5 | Very high | 97.4 | Very high | 0 Ų | 0 | 47.7 Ų | 47.7 | 0% | 0 | 27% | 0.269 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120 | 113 | 172.6 | -177.9 | -92.9 | 0 | 0 | 0 | 109 | L181 R204 N205 S206 E216 S239 F240 R255 | L181-Y252 HydrophobicContact CD1-CD1 3.82Å; L181-Y252 HydrophobicContact CD1-CD2 4.18Å; L181-Y252 HydrophobicContact CD1-CE1 4.08Å; L181-Y252 HydrophobicContact CD1-CE2 4.45Å; L181-Y252 HydrophobicContact CD1-CG 3.84Å; R204-Y252 HydrophobicContact CB-CD2 3.51Å; R204-Y252 HydrophobicContact CB-CE2 3.65Å; R204-Y252 HydrophobicContact CB-CG 4.42Å; R204-Y252 HydrophobicContact CG-CD2 4.4Å; N205-Y252 VanDerWaalsContact CA-OH 3.32Å; N205-Y252 WeakPolarHBondContact CA-OH 3.25Å; N205-Y252 PolarHBondContact O-OH 2.64Å; S206-Y252 PolarHBondContact N-OH 3.01Å; S206-Y252 VanDerWaalsContact N-OH 3.09Å; S206-Y252 PolarHBondContact OG-OH 2.83Å; E216-Y252 VanDerWaalsContact CD-CD2 3.47Å; E216-Y252 HydrophobicContact CG-CE2 4.33Å; E216-Y252 WeakPolarHBondContact OE1-CD2 3.28Å; E216-Y252 VanDerWaalsContact OE1-CE2 3.27Å; E216-Y252 WeakPolarHBondContact OE1-CE2 3.45Å; E216-Y252 VanDerWaalsContact OE2-CD2 3.23Å; E216-Y252 WeakPolarHBondContact OE2-CD2 3.34Å; S239-Y252 CarbonylContact C-O 3.52Å; S239-Y252 WeakPolarHBondContact CA-O 3.25Å; S239-Y252 WeakPolarHBondContact CB-O 3.37Å; F240-Y252 HydrophobicContact CD2-CD1 4Å; F240-Y252 PolarHBondContact N-O 2.76Å; F240-Y252 PolarHBondContact O-N 2.96Å; Y252-R255 PolarHBondContact OH-NE 3.4Å; Y252-R255 PolarHBondContact OH-NH1 2.95Å; Y252-R255 PolarHBondContact OH-NH2 2.89Å |
| 253 | A | 98.7 | Very high | 97.4 | Very high | 57 Ų | 57 | 48.1 Ų | 48.1 | 47% | 0.471 | 27% | 0.273 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -62.2 | 137.8 | -176.8 | 0 | 0 | 0 | 0 | 0 | 111.3 | R255 | A253-R255 PolarHBondContact O-N 2.88Å |
| 254 | H | 98.6 | Very high | 97.4 | Very high | 34 Ų | 34 | 46.2 Ų | 46.2 | 16% | 0.157 | 27% | 0.265 | C | S | . | . | trans | -62.8 | 132.1 | 177.2 | -73.4 | -52.9 | 0 | 0 | 0 | 110.8 | N235 E236 H238 S239 F240 P258 | N235-H254 PolarHBondContact OD1-CE1 3.27Å; N235-H254 PolarHBondContact OD1-NE2 2.93Å; E236-H254 PolarHBondContact O-CD2 3.01Å; E236-H254 PolarHBondContact O-NE2 3.15Å; H238-H254 PolarHBondContact O-N 2.69Å; S239-H254 PolarHBondContact N-CD2 2.76Å; S239-H254 VanDerWaalsContact N-CD2 3.26Å; F240-H254 AromaticContact CD1-CE1 3.84Å; F240-H254 AromaticContact CD2-CE1 3.63Å; F240-H254 AromaticContact CD2-ND1 3.7Å; F240-H254 AromaticContact CE1-CE1 3.66Å; F240-H254 AromaticContact CE2-CE1 3.46Å; F240-H254 VanDerWaalsContact CE2-CE1 3.46Å; F240-H254 WeakPolarHBondContact CE2-CE1 3.36Å; F240-H254 AromaticContact CE2-ND1 3.33Å; F240-H254 VanDerWaalsContact CE2-ND1 3.33Å; F240-H254 WeakPolarHBondContact CE2-ND1 3.1Å; F240-H254 AromaticContact CG-CE1 3.84Å; F240-H254 AromaticContact CZ-CE1 3.49Å; F240-H254 VanDerWaalsContact CZ-CE1 3.49Å; F240-H254 WeakPolarHBondContact CZ-CE1 3.45Å; F240-H254 AromaticContact CZ-ND1 3.69Å; H254-P258 WeakPolarHBondContact NE2-CB 3.47Å | ||
| 255 | R | 98.2 | Very high | 97.5 | Very high | 77 Ų | 77 | 50.2 Ų | 50.2 | 29% | 0.291 | 28% | 0.28 | S | S | . | . | S | Bend | trans | -108 | 5 | 173.9 | -55 | -171.8 | -171.9 | 171.9 | 1.3 | 112.6 | N205 F208 Q213 N214 E216 Y252 A253 | N205-R255 PolarHBondContact OD1-NH1 2.68Å; N205-R255 VanDerWaalsContact OD1-NH1 3.11Å; F208-R255 HydrophobicContact CE2-CB 3.84Å; F208-R255 HydrophobicContact CZ-CB 3.98Å; Q213-R255 VanDerWaalsContact CB-NH1 3.33Å; N214-R255 VanDerWaalsContact O-CZ 3.26Å; N214-R255 PolarHBondContact O-NH1 2.63Å; N214-R255 PolarHBondContact O-NH2 3.09Å; E216-R255 IonicContact OE1-NH2 3.61Å; E216-R255 PolarHBondContact OE1-NH2 3.24Å; Y252-R255 PolarHBondContact OH-NE 3.4Å; Y252-R255 PolarHBondContact OH-NH1 2.95Å; Y252-R255 PolarHBondContact OH-NH2 2.89Å; A253-R255 PolarHBondContact O-N 2.88Å |
| 256 | T | 97.5 | Very high | 97.6 | Very high | 46 Ų | 46 | 47.7 Ų | 47.7 | 28% | 0.282 | 27% | 0.266 | S | S | . | . | S | Bend | trans | -149.3 | 173.4 | 177 | -172.2 | 0 | 0 | 0 | 0 | 109 | T174 A180 F208 P258 | T174-T256 HydrophobicContact CG2-CG2 4.04Å; A180-T256 HydrophobicContact CB-CG2 3.76Å; F208-T256 HydrophobicContact CE1-CG2 4.21Å; F208-T256 HydrophobicContact CZ-CG2 4.29Å; T256-P258 WeakPolarHBondContact O-CD 3.19Å |
| 257 | D | 97.6 | Very high | 97.9 | Very high | 86 Ų | 86 | 48 Ų | 48 | 46% | 0.46 | 25% | 0.251 | S | S | . | . | trans | -61.5 | 120.2 | 175.1 | 174.2 | 12.8 | 0 | 0 | 0 | 110.4 | N259 S260 | D257-N259 PolarHBondContact O-N 2.62Å; D257-N259 VanDerWaalsContact O-N 3.11Å; D257-N259 WeakPolarHBondContact OD1-CB 3.22Å; D257-N259 PolarHBondContact OD1-N 2.95Å; D257-N259 PolarHBondContact OD1-ND2 3.32Å; D257-S260 VanDerWaalsContact O-CB 3.31Å; D257-S260 WeakPolarHBondContact O-CB 3.45Å; D257-S260 PolarHBondContact O-N 3.26Å; D257-S260 PolarHBondContact O-OG 3.2Å | ||
| 258 | P | 97.4 | Very high | 98 | Very high | 18 Ų | 18 | 43.9 Ų | 43.9 | 12% | 0.117 | 24% | 0.239 | C | C | . | . | T | Hydrogen-bonded Turn | trans | -65.2 | -12.5 | -179.9 | 28.2 | -37.4 | 0 | 0 | 0 | 114.4 | P151 N235 H254 T256 | P151-P258 HydrophobicContact CG-CB 3.92Å; P151-P258 HydrophobicContact CG-CG 4Å; N235-P258 PolarHBondContact ND2-O 3.11Å; H254-P258 WeakPolarHBondContact NE2-CB 3.47Å; T256-P258 WeakPolarHBondContact O-CD 3.19Å |
| 259 | N | 97.5 | Very high | 98.1 | Very high | 92 Ų | 92 | 41.7 Ų | 41.7 | 49% | 0.492 | 23% | 0.231 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -84.5 | -12.2 | 173.7 | -58.4 | -76.6 | 0 | 0 | 0 | 113.1 | P151 D257 L261 | P151-N259 VanDerWaalsContact CD-OD1 3.29Å; P151-N259 WeakPolarHBondContact CD-OD1 3.4Å; D257-N259 PolarHBondContact O-N 2.62Å; D257-N259 VanDerWaalsContact O-N 3.11Å; D257-N259 WeakPolarHBondContact OD1-CB 3.22Å; D257-N259 PolarHBondContact OD1-N 2.95Å; D257-N259 PolarHBondContact OD1-ND2 3.32Å; N259-L261 PolarHBondContact O-N 2.89Å |
| 260 | S | 97 | Very high | 98.1 | Very high | 23 Ų | 23 | 39.9 Ų | 39.9 | 16% | 0.161 | 23% | 0.225 | C | C | . | . | trans | -77.4 | -6.4 | -177.5 | 71.4 | 0 | 0 | 0 | 0 | 114.4 | T174 S175 D257 K262 | T174-S260 CarbonylContact C-O 3.51Å; T174-S260 WeakPolarHBondContact CA-O 3.38Å; S175-S260 PolarHBondContact N-O 3.12Å; D257-S260 VanDerWaalsContact O-CB 3.31Å; D257-S260 WeakPolarHBondContact O-CB 3.45Å; D257-S260 PolarHBondContact O-N 3.26Å; D257-S260 PolarHBondContact O-OG 3.2Å; S260-K262 PolarHBondContact O-N 3.2Å | ||
| 261 | L | 98.5 | Very high | 98.1 | Very high | 0 Ų | 0 | 42.7 Ų | 42.7 | 0% | 0 | 24% | 0.236 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -76.8 | 120.3 | -170 | -50.6 | 179.3 | 0 | 0 | 0 | 111.6 | G148 F149 I172 L173 T174 A180 F240 N259 | G148-L261 CarbonylContact C-O 3.55Å; G148-L261 VanDerWaalsContact CA-O 3.23Å; G148-L261 WeakPolarHBondContact CA-O 3.24Å; F149-L261 HydrophobicContact CB-CB 3.97Å; F149-L261 HydrophobicContact CD1-CD1 3.89Å; F149-L261 PolarHBondContact N-O 3.01Å; I172-L261 HydrophobicContact CG2-CB 4.31Å; I172-L261 HydrophobicContact CG2-CD1 4.06Å; I172-L261 HydrophobicContact CG2-CD2 4.27Å; I172-L261 HydrophobicContact CG2-CG 4.45Å; L173-L261 CarbonylContact O-C 3.5Å; L173-L261 WeakPolarHBondContact O-CA 3.42Å; T174-L261 HydrophobicContact CG2-CD2 4.45Å; A180-L261 HydrophobicContact CB-CD2 3.34Å; F240-L261 HydrophobicContact CE1-CD1 3.43Å; F240-L261 VanDerWaalsContact CE1-CD1 3.43Å; F240-L261 HydrophobicContact CZ-CD1 3.4Å; F240-L261 HydrophobicContact CZ-CD2 4.36Å; N259-L261 PolarHBondContact O-N 2.89Å |
| 262 | K | 97.8 | Very high | 98.1 | Very high | 82 Ų | 82 | 40.6 Ų | 40.6 | 36% | 0.357 | 22% | 0.219 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -137.5 | -3.7 | -170.3 | -72.5 | -68.4 | -178.2 | -174.8 | 0 | 114.7 | G144 I145 P146 L173 S260 | G144-K262 CarbonylContact C-O 3.43Å; G144-K262 WeakPolarHBondContact CA-O 3.35Å; I145-K262 PolarHBondContact N-O 2.82Å; P146-K262 PolarHBondContact O-NZ 3.33Å; L173-K262 PolarHBondContact O-N 3.23Å; S260-K262 PolarHBondContact O-N 3.2Å |
| 263 | G | 98 | Very high | 97.9 | Very high | 9 Ų | 9 | 41 Ų | 41 | 9% | 0.093 | 22% | 0.221 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -144.1 | 163.1 | -178.1 | 0 | 0 | 0 | 0 | 0 | 113.7 | A143 L173 | A143-G263 CarbonylContact O-C 3.58Å; A143-G263 WeakPolarHBondContact O-CA 3.43Å; L173-G263 PolarHBondContact N-O 2.7Å; L173-G263 PolarHBondContact O-N 2.78Å; L173-G263 VanDerWaalsContact O-N 3.14Å |
| 264 | L | 98.4 | Very high | 97.8 | Very high | 5 Ų | 5 | 38.8 Ų | 38.8 | 3% | 0.026 | 20% | 0.203 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -136.2 | 132.1 | 175.3 | 177.3 | 61.3 | 0 | 0 | 0 | 108.4 | Y141 E142 A143 I145 L155 V170 N171 I266 V275 | Y141-L264 HydrophobicContact CE1-CD2 4.12Å; E142-L264 WeakPolarHBondContact CA-O 3.49Å; A143-L264 PolarHBondContact N-O 3.17Å; A143-L264 PolarHBondContact O-N 2.89Å; I145-L264 HydrophobicContact CD1-CB 4.46Å; L155-L264 HydrophobicContact CD1-CD2 3.71Å; L155-L264 HydrophobicContact CD2-CD1 3.73Å; L155-L264 HydrophobicContact CD2-CD2 4.11Å; V170-L264 HydrophobicContact CG1-CD1 3.78Å; N171-L264 CarbonylContact O-C 3.41Å; N171-L264 WeakPolarHBondContact O-CA 3.49Å; N171-L264 WeakPolarHBondContact O-CD1 3.33Å; L264-I266 HydrophobicContact CD1-CD1 4.39Å; L264-I266 HydrophobicContact CD1-CG1 4.03Å; L264-I266 HydrophobicContact CD2-CD1 4.15Å; L264-I266 HydrophobicContact CG-CD1 4.32Å; L264-I266 HydrophobicContact CG-CG1 4.14Å; L264-V275 HydrophobicContact CD2-CG1 3.41Å; L264-V275 VanDerWaalsContact CD2-CG1 3.41Å |
| 265 | R | 98.6 | Very high | 97.7 | Very high | 89 Ų | 89 | 37.8 Ų | 37.8 | 34% | 0.336 | 20% | 0.199 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -128.9 | 127.2 | 168.5 | -179.8 | -175.8 | -60.3 | 168.6 | 2.5 | 109.7 | Y141 E142 N171 L173 | Y141-R265 CarbonylContact O-C 3.51Å; Y141-R265 VanDerWaalsContact O-CA 3.25Å; Y141-R265 WeakPolarHBondContact O-CA 3.33Å; E142-R265 IonicContact OE1-CZ 3.14Å; E142-R265 IonicContact OE1-NE 3.73Å; E142-R265 PolarHBondContact OE1-NE 3.05Å; E142-R265 IonicContact OE1-NH2 3.8Å; E142-R265 PolarHBondContact OE1-NH2 2.96Å; N171-R265 WeakPolarHBondContact CA-O 3.31Å; N171-R265 HydrophobicContact CB-CB 4.13Å; N171-R265 VanDerWaalsContact CB-O 3.25Å; N171-R265 WeakPolarHBondContact CB-O 3.39Å; N171-R265 PolarHBondContact N-O 2.76Å; N171-R265 PolarHBondContact ND2-O 3.13Å; N171-R265 PolarHBondContact O-N 2.82Å; L173-R265 HydrophobicContact CD1-CB 4.12Å |
| 266 | I | 98.8 | Very high | 97.5 | Very high | 1 Ų | 1 | 38 Ų | 38 | 1% | 0.005 | 20% | 0.203 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -121.9 | 130.5 | 175.9 | -53.6 | 171.8 | 0 | 0 | 0 | 108.4 | P140 Y141 V157 A169 V170 L264 V270 L272 V275 | P140-I266 CarbonylContact C-O 3.55Å; P140-I266 VanDerWaalsContact CA-O 3.24Å; P140-I266 WeakPolarHBondContact CA-O 3.39Å; Y141-I266 HydrophobicContact CD1-CD1 4.12Å; Y141-I266 HydrophobicContact CD1-CG1 4.41Å; Y141-I266 PolarHBondContact N-O 3.01Å; Y141-I266 PolarHBondContact O-N 3.42Å; V157-I266 HydrophobicContact CG1-CD1 3.79Å; V157-I266 HydrophobicContact CG2-CD1 3.99Å; A169-I266 VanDerWaalsContact O-CA 3.26Å; A169-I266 WeakPolarHBondContact O-CA 2.93Å; A169-I266 WeakPolarHBondContact O-CG2 3.41Å; V170-I266 HydrophobicContact CB-CG1 4.5Å; V170-I266 HydrophobicContact CG1-CG1 4.19Å; V170-I266 HydrophobicContact CG2-CG1 4.27Å; V170-I266 HydrophobicContact CG2-CG2 4.28Å; L264-I266 HydrophobicContact CD1-CD1 4.39Å; L264-I266 HydrophobicContact CD1-CG1 4.03Å; L264-I266 HydrophobicContact CD2-CD1 4.15Å; L264-I266 HydrophobicContact CG-CD1 4.32Å; L264-I266 HydrophobicContact CG-CG1 4.14Å; I266-V270 HydrophobicContact CG2-CG1 4.23Å; I266-L272 HydrophobicContact CB-CD1 4.01Å; I266-L272 HydrophobicContact CD1-CD1 3.84Å; I266-L272 HydrophobicContact CD1-CD2 4.09Å; I266-L272 HydrophobicContact CG2-CD1 3.95Å; I266-L272 HydrophobicContact CG2-CD2 4.15Å; I266-L272 HydrophobicContact CG2-CG 4.35Å; I266-V275 HydrophobicContact CD1-CG1 4.36Å; I266-V275 HydrophobicContact CD1-CG2 3.95Å |
| 267 | E | 98.7 | Very high | 97.4 | Very high | 69 Ų | 69 | 38.2 Ų | 38.2 | 32% | 0.322 | 21% | 0.205 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -148.7 | 165.1 | -171.8 | 68 | -165.7 | 163.6 | 0 | 0 | 112.3 | P140 F168 A169 N171 | P140-E267 HydrophobicContact CB-CB 4.16Å; F168-E267 CarbonylContact C-O 3.51Å; F168-E267 WeakPolarHBondContact CA-O 3.48Å; F168-E267 WeakPolarHBondContact CB-O 3.07Å; A169-E267 HydrophobicContact CB-CG 4.23Å; A169-E267 PolarHBondContact N-O 3.06Å; A169-E267 PolarHBondContact O-N 3.41Å; N171-E267 PolarHBondContact ND2-OE1 2.84Å |
| 268 | G | 98.5 | Very high | 97.2 | Very high | 38 Ų | 38 | 42.2 Ų | 42.2 | 39% | 0.392 | 22% | 0.218 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | 94.1 | -159.3 | 179.6 | 0 | 0 | 0 | 0 | 0 | 113.5 | V139 R167 V270 | V139-G268 WeakPolarHBondContact CG1-O 3.33Å; R167-G268 CarbonylContact O-C 3.51Å; R167-G268 WeakPolarHBondContact O-CA 3.24Å; G268-V270 VanDerWaalsContact C-N 3.31Å; G268-V270 PolarHBondContact O-N 2.95Å |
| 269 | D | 98.5 | Very high | 97.2 | Very high | 48 Ų | 48 | 43.4 Ų | 43.4 | 26% | 0.257 | 22% | 0.223 | S | C | . | . | S | Bend | trans | -83.5 | 66.7 | -165.2 | -46.2 | -41 | 0 | 0 | 0 | 111.8 | E162 A165 K166 R167 | E162-D269 HydrophobicContact CB-CB 4.38Å; E162-D269 HydrophobicContact CG-CB 4.33Å; E162-D269 PolarHBondContact N-O 2.79Å; E162-D269 VanDerWaalsContact N-O 3.09Å; A165-D269 HydrophobicContact CB-CB 3.63Å; A165-D269 WeakPolarHBondContact CB-O 3.45Å; K166-D269 WeakPolarHBondContact CA-OD2 3.26Å; K166-D269 WeakPolarHBondContact CB-OD2 3.46Å; K166-D269 PolarHBondContact N-OD2 3.23Å; R167-D269 PolarHBondContact N-OD2 2.79Å; R167-D269 PolarHBondContact O-N 3.33Å |
| 270 | V | 98.4 | Very high | 97.2 | Very high | 4 Ų | 4 | 40.8 Ų | 40.8 | 2% | 0.024 | 21% | 0.209 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -144 | 137.3 | -178.6 | 64.6 | 0 | 0 | 0 | 0 | 111.5 | V139 F168 F229 I266 G268 | V139-V270 HydrophobicContact CG2-CG1 4.44Å; V139-V270 WeakPolarHBondContact CG2-O 3.46Å; F168-V270 HydrophobicContact CB-CB 3.85Å; F168-V270 HydrophobicContact CB-CG1 3.72Å; F168-V270 HydrophobicContact CD1-CB 4.23Å; F168-V270 HydrophobicContact CD2-CB 4.34Å; F168-V270 HydrophobicContact CD2-CG1 4.19Å; F168-V270 HydrophobicContact CG-CB 3.91Å; F168-V270 HydrophobicContact CG-CG1 4.04Å; F168-V270 HydrophobicContact CG-CG2 4.45Å; F229-V270 HydrophobicContact CE1-CG2 3.82Å; F229-V270 HydrophobicContact CZ-CG2 3.93Å; I266-V270 HydrophobicContact CG2-CG1 4.23Å; G268-V270 VanDerWaalsContact C-N 3.31Å; G268-V270 PolarHBondContact O-N 2.95Å |
| 271 | E | 97.2 | Very high | 97.2 | Very high | 74 Ų | 74 | 41.8 Ų | 41.8 | 35% | 0.346 | 21% | 0.211 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -91.8 | 125.1 | 162.7 | -173.4 | -175.3 | 153.5 | 0 | 0 | 109.5 | R89 G159 V160 | R89-E271 IonicContact CZ-OE1 3.89Å; R89-E271 VanDerWaalsContact CZ-OE1 3.25Å; R89-E271 IonicContact NE-OE1 3.8Å; R89-E271 PolarHBondContact NE-OE1 2.9Å; R89-E271 IonicContact NH2-OE1 3.17Å; R89-E271 PolarHBondContact NH2-OE1 3.28Å; G159-E271 CarbonylContact C-O 3.59Å; G159-E271 WeakPolarHBondContact CA-O 3.4Å; V160-E271 PolarHBondContact N-O 3.22Å; V160-E271 PolarHBondContact O-N 2.79Å |
| 272 | L | 97.8 | Very high | 97.1 | Very high | 1 Ų | 1 | 44.3 Ų | 44.3 | 1% | 0.005 | 22% | 0.224 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -87.5 | 130.4 | 177.4 | -74.9 | 176 | 0 | 0 | 0 | 111.9 | R89 Y137 V139 Y141 V157 I266 V275 | R89-L272 PolarHBondContact NH2-O 2.91Å; Y137-L272 HydrophobicContact CD2-CB 4.37Å; Y137-L272 HydrophobicContact CG-CB 4.2Å; V139-L272 HydrophobicContact CG2-CD1 3.86Å; V139-L272 HydrophobicContact CG2-CG 3.96Å; Y141-L272 HydrophobicContact CD1-CD1 4.43Å; Y141-L272 HydrophobicContact CG-CD1 4.06Å; V157-L272 HydrophobicContact CG1-CD2 3.63Å; I266-L272 HydrophobicContact CB-CD1 4.01Å; I266-L272 HydrophobicContact CD1-CD1 3.84Å; I266-L272 HydrophobicContact CD1-CD2 4.09Å; I266-L272 HydrophobicContact CG2-CD1 3.95Å; I266-L272 HydrophobicContact CG2-CD2 4.15Å; I266-L272 HydrophobicContact CG2-CG 4.35Å; L272-V275 HydrophobicContact CD1-CG2 3.97Å; L272-V275 HydrophobicContact CD2-CG2 4.22Å |
| 273 | Q | 95.5 | Very high | 97 | Very high | 8 Ų | 8 | 41.9 Ų | 41.9 | 4% | 0.037 | 22% | 0.216 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -105.2 | -24.7 | 177.8 | -62.2 | -171.8 | -21 | 0 | 0 | 113.3 | R89 S158 V160 | R89-Q273 VanDerWaalsContact NH1-CA 3.33Å; S158-Q273 PolarHBondContact O-N 3.46Å; V160-Q273 HydrophobicContact CG2-CG 4.47Å; V160-Q273 VanDerWaalsContact CG2-NE2 3.3Å |
| 274 | G | 95.2 | Very high | 97 | Very high | 10 Ų | 10 | 44.1 Ų | 44.1 | 10% | 0.103 | 22% | 0.224 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -163.5 | 135.8 | 177.8 | 0 | 0 | 0 | 0 | 0 | 111.9 | V157 S158 | V157-G274 CarbonylContact C-O 3.57Å; V157-G274 WeakPolarHBondContact CA-O 3.47Å; S158-G274 PolarHBondContact N-O 2.8Å; S158-G274 PolarHBondContact O-N 2.64Å; S158-G274 VanDerWaalsContact O-N 3.1Å |
| 275 | V | 96.4 | Very high | 96.9 | Very high | 13 Ų | 13 | 46.9 Ų | 46.9 | 8% | 0.079 | 24% | 0.238 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -139.2 | 119.8 | 172.5 | -173.7 | 0 | 0 | 0 | 0 | 108.5 | Y137 Y141 L155 Y156 V157 L264 I266 L272 | Y137-V275 HydrophobicContact CD1-CB 4.24Å; Y137-V275 HydrophobicContact CD1-CG2 4.09Å; Y137-V275 HydrophobicContact CE1-CB 3.99Å; Y137-V275 HydrophobicContact CE1-CG2 4.27Å; Y137-V275 HydrophobicContact CG-CG2 4.47Å; Y141-V275 HydrophobicContact CD1-CG1 4.37Å; Y141-V275 HydrophobicContact CD1-CG2 4.32Å; Y141-V275 HydrophobicContact CE1-CB 4.05Å; Y141-V275 HydrophobicContact CE1-CG1 3.66Å; Y141-V275 HydrophobicContact CE1-CG2 4.19Å; L155-V275 HydrophobicContact CD1-CG1 4.22Å; Y156-V275 WeakPolarHBondContact O-CA 3.27Å; V157-V275 HydrophobicContact CG2-CG1 4.49Å; L264-V275 HydrophobicContact CD2-CG1 3.41Å; L264-V275 VanDerWaalsContact CD2-CG1 3.41Å; I266-V275 HydrophobicContact CD1-CG1 4.36Å; I266-V275 HydrophobicContact CD1-CG2 3.95Å; L272-V275 HydrophobicContact CD1-CG2 3.97Å; L272-V275 HydrophobicContact CD2-CG2 4.22Å |
| 276 | H | 94.6 | Very high | 96.8 | Very high | 82 Ų | 82 | 43.7 Ų | 43.7 | 38% | 0.38 | 23% | 0.23 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -157.9 | 150.8 | 176.4 | 64.1 | -80.7 | 0 | 0 | 0 | 112.4 | Y156 | Y156-H276 VanDerWaalsContact CB-CE1 3.43Å; Y156-H276 WeakPolarHBondContact CB-CE1 3.46Å; Y156-H276 AromaticContact CD2-CD2 3.71Å; Y156-H276 AromaticContact CD2-NE2 3.41Å; Y156-H276 WeakPolarHBondContact CD2-NE2 3.4Å; Y156-H276 AromaticContact CG-CE1 3.81Å; Y156-H276 AromaticContact CG-NE2 3.64Å; Y156-H276 PolarHBondContact N-O 2.79Å; Y156-H276 PolarHBondContact O-N 2.83Å |
| 277 | V | 95.8 | Very high | 96.6 | Very high | 51 Ų | 51 | 47.3 Ų | 47.3 | 31% | 0.309 | 25% | 0.249 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -107.9 | 138.3 | 174.2 | 179.9 | 0 | 0 | 0 | 0 | 108.6 | I145 F149 K153 R154 L155 | I145-V277 HydrophobicContact CD1-CG2 4.22Å; I145-V277 HydrophobicContact CG2-CG2 4.39Å; F149-V277 HydrophobicContact CD2-CG1 3.9Å; F149-V277 HydrophobicContact CE2-CG1 4.39Å; K153-V277 HydrophobicContact CB-CG1 4.24Å; K153-V277 HydrophobicContact CD-CG1 4.23Å; R154-V277 CarbonylContact O-C 3.51Å; R154-V277 VanDerWaalsContact O-CA 3.25Å; R154-V277 WeakPolarHBondContact O-CA 3.35Å; L155-V277 HydrophobicContact CB-CG2 4.35Å; L155-V277 HydrophobicContact CD1-CG2 3.84Å |
| 278 | K | 92.4 | Very high | 96.4 | Very high | 169 Ų | 169 | 45.3 Ų | 45.3 | 74% | 0.735 | 24% | 0.242 | S | C | * | . | trans | -125.2 | 0 | 171 | -63.4 | -172.8 | 175.5 | 177 | 0 | 111.1 | K153 R154 Y156 | K153-K278 CarbonylContact C-O 3.53Å; K153-K278 VanDerWaalsContact CA-O 3.28Å; K153-K278 WeakPolarHBondContact CA-O 3.05Å; K153-K278 WeakPolarHBondContact CB-O 3.49Å; R154-K278 PolarHBondContact N-O 3.01Å; R154-K278 PolarHBondContact O-N 2.77Å; Y156-K278 HydrophobicContact CD2-CG 4.49Å; Y156-K278 HydrophobicContact CE2-CB 4.11Å; Y156-K278 HydrophobicContact CE2-CD 4.07Å; Y156-K278 HydrophobicContact CE2-CG 4.07Å |
Retrieved 278 of 278 residues in 253.9 ms
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