X5J4L4_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4L4, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 98 aa.

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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
1T95.3Very high92.5Very high108 Ų10861.7 Ų61.766%0.66340%0.404SS*.  01460-61.50000109.5Q58 S60T1-Q58 HydrophobicContact CG2-CB 4.14Å; T1-Q58 HydrophobicContact CG2-CG 4.12Å; T1-S60 WeakPolarHBondContact CB-OG 3.43Å; T1-S60 VanDerWaalsContact CG2-OG 3.24Å; T1-S60 WeakPolarHBondContact CG2-OG 3.37Å; T1-S60 PolarHBondContact OG1-OG 3.42Å
2C95.9Very high92.3Very high18 Ų1865 Ų6512%0.12242%0.415CS..EExtended strand (participates in β ladder)trans-119.9124.5175.2-174.90000109.5W17 Q58 F59 C76C2-W17 HydrophobicContact CB-CH2 3.82Å; C2-W17 HydrophobicContact CB-CZ2 3.9Å; C2-Q58 WeakPolarHBondContact O-CA 3.39Å; C2-F59 HydrophobicContact CB-CD1 4.08Å; C2-F59 HydrophobicContact CB-CE1 3.75Å; C2-F59 HydrophobicContact CB-CZ 4.09Å; C2-F59 PolarHBondContact N-O 3.09Å; C2-F59 PolarHBondContact O-N 3.06Å; C2-C76 HydrophobicContact CB-CB 3.36Å; C2-C76 WeakPolarHBondContact CB-SG 3.32Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.04Å; C2-C76 PolarHBondContact SG-SG 3.11Å
3T95.8Very high92.1Very high75 Ų7560.5 Ų60.546%0.4639%0.386SS..EExtended strand (participates in β ladder)trans-96.3123.9177.1-55.60000109.2T5 Q58T3-T5 HydrophobicContact CG2-CG2 4.28Å; T3-Q58 HydrophobicContact CG2-CG 4.11Å; T3-Q58 PolarHBondContact OG1-NE2 3.29Å
4V93.2Very high92Very high17 Ų1761.1 Ų61.110%0.10338%0.378CS..  trans-84.4128.3176.1-175.80000108.2F7 I9 W15 N57 F59V4-F7 HydrophobicContact CG1-CB 3.87Å; V4-F7 WeakPolarHBondContact CG1-O 3.38Å; V4-I9 HydrophobicContact CG2-CD1 4.16Å; V4-I9 HydrophobicContact CG2-CG1 4.28Å; V4-W15 HydrophobicContact CG1-CH2 3.97Å; V4-W15 HydrophobicContact CG1-CZ3 4.16Å; V4-W15 HydrophobicContact CG2-CE3 4.11Å; V4-W15 HydrophobicContact CG2-CH2 4.1Å; V4-W15 HydrophobicContact CG2-CZ3 3.7Å; V4-N57 WeakPolarHBondContact CB-O 3.35Å; V4-N57 PolarHBondContact N-O 3.36Å; V4-N57 PolarHBondContact O-ND2 3.21Å; V4-F59 HydrophobicContact CG2-CD1 4.28Å; V4-F59 HydrophobicContact CG2-CE1 4.21Å
5T91.8Very high92.2Very high123 Ų12357.5 Ų57.576%0.75536%0.355SS*.  trans-125.2143.8178.357.10000109.5T3 F7T3-T5 HydrophobicContact CG2-CG2 4.28Å; T5-F7 PolarHBondContact O-N 3.04Å; T5-F7 VanDerWaalsContact O-N 3.13Å
6G90Very high92.4Very high93 Ų9354.3 Ų54.396%0.95933%0.334SS*.SBendtrans68.55-176.800000115.3
7F88.8Confident92.7Very high75 Ų7551.9 Ų51.933%0.32932%0.318SS..SBendtrans-150.8159.3-179-158.4-101.6000110.8V4 T5 S11 W15 N57 R78V4-F7 HydrophobicContact CG1-CB 3.87Å; V4-F7 WeakPolarHBondContact CG1-O 3.38Å; T5-F7 PolarHBondContact O-N 3.04Å; T5-F7 VanDerWaalsContact O-N 3.13Å; F7-S11 WeakPolarHBondContact CE1-OG 3.48Å; F7-S11 WeakPolarHBondContact CZ-OG 3.44Å; F7-W15 AromaticContact CD1-CH2 3.69Å; F7-W15 HydrophobicContact CD1-CH2 3.69Å; F7-W15 HydrophobicContact CD1-CZ2 4.15Å; F7-W15 HydrophobicContact CE1-CH2 4.02Å; F7-W15 HydrophobicContact CE1-CZ2 4.2Å; F7-N57 PolarHBondContact O-ND2 2.84Å; F7-R78 VanDerWaalsContact CE2-NH1 3.34Å
8S91.8Very high92.9Very high54 Ų5449.4 Ų49.438%0.37830%0.302SS..  trans-98134.4179.6-179.60000111.7N10 S11 W15S8-N10 PolarHBondContact O-N 3.02Å; S8-N10 PolarHBondContact OG-N 2.86Å; S8-S11 VanDerWaalsContact O-CB 3.29Å; S8-S11 WeakPolarHBondContact O-CB 3.34Å; S8-S11 PolarHBondContact O-N 2.86Å; S8-S11 VanDerWaalsContact O-N 3.14Å; S8-S11 PolarHBondContact O-OG 3.13Å; S8-W15 WeakPolarHBondContact O-CZ2 3.34Å
9I92.1Very high93.1Very high0 Ų047.5 Ų47.50%029%0.289CS..THydrogen-bonded Turntrans-72-7.9175-152.3167.9000113.5V4 W15 R52 T54 N57 Q58 F59V4-I9 HydrophobicContact CG2-CD1 4.16Å; V4-I9 HydrophobicContact CG2-CG1 4.28Å; I9-W15 HydrophobicContact CB-CZ2 4.4Å; I9-W15 HydrophobicContact CG1-CD2 3.94Å; I9-W15 HydrophobicContact CG1-CG 4.18Å; I9-W15 HydrophobicContact CG1-CZ2 4.1Å; I9-W15 PolarHBondContact O-NE1 3.08Å; I9-R52 HydrophobicContact CD1-CG 3.71Å; I9-R52 HydrophobicContact CG1-CG 4Å; I9-R52 HydrophobicContact CG2-CG 4.43Å; I9-R52 PolarHBondContact O-NH1 2.9Å; I9-R52 VanDerWaalsContact O-NH1 3.11Å; I9-T54 HydrophobicContact CG2-CG2 4.1Å; I9-N57 VanDerWaalsContact CB-OD1 3.28Å; I9-N57 WeakPolarHBondContact CB-OD1 3.36Å; I9-N57 WeakPolarHBondContact CG2-OD1 3.33Å; I9-N57 PolarHBondContact N-OD1 2.86Å; I9-Q58 VanDerWaalsContact CD1-O 3.22Å; I9-Q58 WeakPolarHBondContact CD1-O 3.35Å; I9-F59 HydrophobicContact CD1-CB 3.89Å; I9-F59 HydrophobicContact CD1-CD1 3.9Å; I9-F59 HydrophobicContact CD1-CG 4.32Å
10N92.1Very high93.3Very high83 Ų8347.2 Ų47.244%0.44428%0.284SS..THydrogen-bonded Turntrans-93.2-3.8173.1-68.3-33000113.2S8 R52 T54S8-N10 PolarHBondContact O-N 3.02Å; S8-N10 PolarHBondContact OG-N 2.86Å; N10-R52 PolarHBondContact OD1-NH1 3.04Å; N10-T54 WeakPolarHBondContact OD1-CG2 3.34Å
11S90.5Very high93.5Very high33 Ų3346.9 Ų46.923%0.23128%0.279CS..SBendtrans-60.7153171.6-61.10000110.8F7 S8 C13 Y34F7-S11 WeakPolarHBondContact CE1-OG 3.48Å; F7-S11 WeakPolarHBondContact CZ-OG 3.44Å; S8-S11 VanDerWaalsContact O-CB 3.29Å; S8-S11 WeakPolarHBondContact O-CB 3.34Å; S8-S11 PolarHBondContact O-N 2.86Å; S8-S11 VanDerWaalsContact O-N 3.14Å; S8-S11 PolarHBondContact O-OG 3.13Å; S11-C13 PolarHBondContact O-N 3.02Å; S11-Y34 VanDerWaalsContact O-CB 3.29Å; S11-Y34 WeakPolarHBondContact O-CB 3.42Å
12D90.1Very high93.3Very high101 Ų10146.9 Ų46.954%0.5428%0.281SS..SBendtrans-68.870.9177.8-165.1-4.3000111.4F33 Y34D12-F33 VanDerWaalsContact OD1-CE2 3.25Å; D12-F33 WeakPolarHBondContact OD1-CE2 3.49Å; D12-F33 WeakPolarHBondContact OD1-CZ 3.49Å; D12-Y34 HydrophobicContact CB-CD1 4.13Å; D12-Y34 HydrophobicContact CB-CE1 4.09Å; D12-Y34 VanDerWaalsContact CG-CE1 3.45Å; D12-Y34 VanDerWaalsContact OD1-CD1 3.26Å; D12-Y34 WeakPolarHBondContact OD1-CD1 3.48Å; D12-Y34 WeakPolarHBondContact OD1-CE1 3.2Å
13C89.6Confident93.2Very high6 Ų649.6 Ų49.64%0.04131%0.312CS..  trans-142.8155.2-175.5-57.80000110.6S11 W15 F33 R78 D79S11-C13 PolarHBondContact O-N 3.02Å; C13-W15 HydrophobicContact CB-CZ2 4.19Å; C13-F33 VanDerWaalsContact O-CD2 3.25Å; C13-F33 WeakPolarHBondContact O-CD2 3.41Å; C13-R78 HydrophobicContact CB-CG 3.89Å; C13-D79 CarbonylContact C-O 3.43Å; C13-D79 WeakPolarHBondContact CA-O 3.3Å; C13-D79 WeakPolarHBondContact CB-O 3.01Å
14Y91.7Very high92.9Very high70 Ų7052 Ų5228%0.27532%0.322SS..EExtended strand (participates in β ladder)trans-87.2131.6170-55.1-83.1000110.4Y31 F33 R78 D79Y14-Y31 HydrophobicContact CD1-CD1 4.43Å; Y14-Y31 AromaticContact CD1-CD2 3.82Å; Y14-Y31 HydrophobicContact CD1-CD2 3.82Å; Y14-Y31 HydrophobicContact CD1-CE1 4.46Å; Y14-Y31 AromaticContact CD1-CE2 3.77Å; Y14-Y31 HydrophobicContact CD1-CE2 3.77Å; Y14-Y31 HydrophobicContact CD1-CG 4.24Å; Y14-Y31 HydrophobicContact CE1-CE2 4.09Å; Y14-F33 HydrophobicContact CD1-CB 4.19Å; Y14-F33 AromaticContact CD1-CD2 3.49Å; Y14-F33 HydrophobicContact CD1-CD2 3.49Å; Y14-F33 VanDerWaalsContact CD1-CD2 3.49Å; Y14-F33 HydrophobicContact CD1-CE2 4.1Å; Y14-F33 HydrophobicContact CD1-CG 4.09Å; Y14-F33 HydrophobicContact CD2-CD2 4.48Å; Y14-F33 HydrophobicContact CD2-CE2 4.43Å; Y14-F33 HydrophobicContact CE1-CB 4.36Å; Y14-F33 AromaticContact CE1-CD2 3.52Å; Y14-F33 HydrophobicContact CE1-CD2 3.52Å; Y14-F33 AromaticContact CE1-CE2 3.82Å; Y14-F33 HydrophobicContact CE1-CE2 3.82Å; Y14-F33 AromaticContact CE1-CG 3.97Å; Y14-F33 HydrophobicContact CE1-CG 3.97Å; Y14-F33 HydrophobicContact CE1-CZ 4.47Å; Y14-F33 HydrophobicContact CE2-CD2 4.5Å; Y14-F33 HydrophobicContact CE2-CE2 4.16Å; Y14-F33 AromaticContact CG-CD2 4Å; Y14-F33 HydrophobicContact CG-CD2 4Å; Y14-F33 HydrophobicContact CG-CE2 4.39Å; Y14-F33 AromaticContact CZ-CE2 3.85Å; Y14-R78 WeakPolarHBondContact O-CA 3.48Å; Y14-D79 HydrophobicContact CD2-CB 4.36Å; Y14-D79 PolarHBondContact N-O 2.92Å; Y14-D79 PolarHBondContact O-N 3.06Å
15W94.1Very high92.9Very high7 Ų757.8 Ų57.83%0.02735%0.346CS..EExtended strand (participates in β ladder)trans-106.3110176.4-57.8104.4000109.2V4 F7 S8 I9 C13 Y31 T32 F59 R78V4-W15 HydrophobicContact CG1-CH2 3.97Å; V4-W15 HydrophobicContact CG1-CZ3 4.16Å; V4-W15 HydrophobicContact CG2-CE3 4.11Å; V4-W15 HydrophobicContact CG2-CH2 4.1Å; V4-W15 HydrophobicContact CG2-CZ3 3.7Å; F7-W15 AromaticContact CD1-CH2 3.69Å; F7-W15 HydrophobicContact CD1-CH2 3.69Å; F7-W15 HydrophobicContact CD1-CZ2 4.15Å; F7-W15 HydrophobicContact CE1-CH2 4.02Å; F7-W15 HydrophobicContact CE1-CZ2 4.2Å; S8-W15 WeakPolarHBondContact O-CZ2 3.34Å; I9-W15 HydrophobicContact CB-CZ2 4.4Å; I9-W15 HydrophobicContact CG1-CD2 3.94Å; I9-W15 HydrophobicContact CG1-CG 4.18Å; I9-W15 HydrophobicContact CG1-CZ2 4.1Å; I9-W15 PolarHBondContact O-NE1 3.08Å; C13-W15 HydrophobicContact CB-CZ2 4.19Å; W15-Y31 CarbonylContact O-C 3.55Å; W15-Y31 WeakPolarHBondContact O-CA 2.99Å; W15-Y31 WeakPolarHBondContact O-CB 3.37Å; W15-T32 HydrophobicContact CB-CG2 3.96Å; W15-T32 WeakPolarHBondContact CB-O 3.48Å; W15-T32 PolarHBondContact N-O 3.19Å; W15-T32 PolarHBondContact O-N 3.36Å; W15-F59 HydrophobicContact CB-CD1 4.18Å; W15-F59 HydrophobicContact CB-CD2 3.84Å; W15-F59 HydrophobicContact CB-CE1 4.13Å; W15-F59 HydrophobicContact CB-CE2 3.79Å; W15-F59 HydrophobicContact CB-CG 4.02Å; W15-F59 HydrophobicContact CB-CZ 3.9Å; W15-F59 HydrophobicContact CD2-CE1 4.36Å; W15-F59 HydrophobicContact CE3-CD1 4.33Å; W15-F59 AromaticContact CE3-CE1 3.77Å; W15-F59 HydrophobicContact CE3-CE1 3.77Å; W15-F59 HydrophobicContact CE3-CZ 4.2Å; W15-F59 HydrophobicContact CG-CD1 4.49Å; W15-R78 HydrophobicContact CE3-CB 4.19Å; W15-R78 HydrophobicContact CE3-CG 4.06Å; W15-R78 HydrophobicContact CH2-CB 4.47Å; W15-R78 HydrophobicContact CH2-CG 3.76Å; W15-R78 HydrophobicContact CZ2-CG 4.44Å; W15-R78 HydrophobicContact CZ3-CB 3.8Å; W15-R78 HydrophobicContact CZ3-CG 3.55Å
16I95.4Very high93.1Very high5 Ų556.3 Ų56.33%0.02633%0.333CS..EExtended strand (participates in β ladder)trans-115.5142.2-158.5-52.2178.4000110.6I18 Y28 C76 A77 D79 F85I16-I18 HydrophobicContact CG2-CD1 4.21Å; I16-I18 HydrophobicContact CG2-CG1 3.95Å; I16-Y28 HydrophobicContact CG2-CD2 3.85Å; I16-Y28 HydrophobicContact CG2-CE2 3.37Å; I16-C76 CarbonylContact O-C 3.44Å; I16-C76 VanDerWaalsContact O-CA 3.29Å; I16-C76 WeakPolarHBondContact O-CA 3.4Å; I16-A77 HydrophobicContact CB-CB 4.35Å; I16-A77 PolarHBondContact N-O 2.76Å; I16-A77 PolarHBondContact O-N 3.31Å; I16-D79 HydrophobicContact CD1-CB 3.59Å; I16-F85 HydrophobicContact CB-CE1 4.09Å; I16-F85 HydrophobicContact CD1-CD1 3.8Å; I16-F85 HydrophobicContact CD1-CE1 3.26Å; I16-F85 HydrophobicContact CD1-CZ 4.21Å; I16-F85 HydrophobicContact CG1-CE1 4.2Å; I16-F85 HydrophobicContact CG2-CE1 3.87Å
17W97.3Very high93.4Very high14 Ų1453.9 Ų53.95%0.05330%0.297CS..EExtended strand (participates in β ladder)trans-111.8131.1169.4-75.4102.9000110.8C2 I29 G30 F59 L61 C76C2-W17 HydrophobicContact CB-CH2 3.82Å; C2-W17 HydrophobicContact CB-CZ2 3.9Å; W17-I29 HydrophobicContact CB-CB 4.05Å; W17-I29 HydrophobicContact CB-CD1 4.39Å; W17-I29 HydrophobicContact CB-CG2 4.41Å; W17-I29 WeakPolarHBondContact O-CB 3.5Å; W17-I29 PolarHBondContact O-N 2.71Å; W17-G30 PolarHBondContact N-O 3.27Å; W17-G30 PolarHBondContact O-N 2.69Å; W17-F59 AromaticContact CD1-CD2 3.92Å; W17-F59 AromaticContact CD1-CE2 3.86Å; W17-F59 HydrophobicContact CD2-CE2 4.37Å; W17-F59 AromaticContact CE2-CD2 3.83Å; W17-F59 AromaticContact CE2-CE2 3.75Å; W17-F59 HydrophobicContact CG-CE2 4.43Å; W17-F59 HydrophobicContact CZ2-CD2 4.2Å; W17-F59 HydrophobicContact CZ2-CE2 4.2Å; W17-F59 AromaticContact NE1-CD2 3.22Å; W17-F59 AromaticContact NE1-CE2 3.43Å; W17-L61 HydrophobicContact CB-CD2 4.36Å; W17-L61 HydrophobicContact CD2-CB 3.59Å; W17-L61 HydrophobicContact CD2-CD2 4.11Å; W17-L61 HydrophobicContact CD2-CG 4.4Å; W17-L61 HydrophobicContact CE3-CB 4.1Å; W17-L61 HydrophobicContact CE3-CD2 4.1Å; W17-L61 HydrophobicContact CG-CB 3.9Å; W17-L61 HydrophobicContact CG-CD1 4.44Å; W17-L61 HydrophobicContact CG-CD2 4.23Å; W17-L61 HydrophobicContact CG-CG 4.43Å; W17-L61 HydrophobicContact CH2-CB 4.44Å; W17-L61 HydrophobicContact CZ2-CB 3.97Å; W17-L61 HydrophobicContact CZ3-CB 4.49Å; W17-C76 HydrophobicContact CE3-CB 4.29Å; W17-C76 HydrophobicContact CH2-CB 4.05Å; W17-C76 HydrophobicContact CZ2-CB 4.36Å; W17-C76 HydrophobicContact CZ3-CB 4.02Å
18I96.6Very high93.7Very high8 Ų853.5 Ų53.54%0.04129%0.293CS..EExtended strand (participates in β ladder)trans-134146179.4-57.4170.8000107.4I16 L26 E27 Y28 Y74 Y75 A77 F85 W88I16-I18 HydrophobicContact CG2-CD1 4.21Å; I16-I18 HydrophobicContact CG2-CG1 3.95Å; I18-L26 HydrophobicContact CG2-CB 4.39Å; I18-L26 HydrophobicContact CG2-CD2 3.9Å; I18-E27 WeakPolarHBondContact CG2-O 3.47Å; I18-Y28 HydrophobicContact CG1-CD2 4.48Å; I18-Y74 CarbonylContact O-C 3.55Å; I18-Y74 WeakPolarHBondContact O-CA 3.44Å; I18-Y75 PolarHBondContact N-O 3.24Å; I18-Y75 PolarHBondContact O-N 3.14Å; I18-A77 HydrophobicContact CD1-CB 4.44Å; I18-F85 HydrophobicContact CD1-CD1 4.34Å; I18-F85 HydrophobicContact CD1-CE1 3.67Å; I18-F85 HydrophobicContact CD1-CE2 4.3Å; I18-F85 HydrophobicContact CD1-CZ 3.68Å; I18-W88 HydrophobicContact CB-CH2 4.15Å; I18-W88 HydrophobicContact CB-CZ3 4.12Å; I18-W88 HydrophobicContact CD1-CH2 3.23Å; I18-W88 HydrophobicContact CD1-CZ2 3.54Å; I18-W88 HydrophobicContact CD1-CZ3 3.89Å; I18-W88 HydrophobicContact CG1-CH2 4.25Å; I18-W88 HydrophobicContact CG2-CH2 3.94Å; I18-W88 HydrophobicContact CG2-CZ3 4.11Å
19R96.9Very high93.9Very high12 Ų1250.9 Ų50.95%0.04528%0.275CS..EExtended strand (participates in β ladder)trans-120147.9167.561.8-178.4179.4174.24.5111.6F21 L26 E27 I29 D70 A72 T73 Y74R19-F21 HydrophobicContact CG-CE2 4.43Å; R19-F21 HydrophobicContact CG-CZ 4.33Å; R19-L26 CarbonylContact O-C 3.51Å; R19-L26 WeakPolarHBondContact O-CA 3.42Å; R19-E27 HydrophobicContact CG-CB 4.12Å; R19-E27 IonicContact CZ-OE2 3.07Å; R19-E27 PolarHBondContact N-O 2.86Å; R19-E27 IonicContact NE-OE2 2.68Å; R19-E27 PolarHBondContact NE-OE2 2.77Å; R19-E27 IonicContact NH2-OE2 2.78Å; R19-E27 PolarHBondContact NH2-OE2 2.87Å; R19-E27 PolarHBondContact O-N 2.76Å; R19-I29 HydrophobicContact CB-CD1 3.97Å; R19-I29 HydrophobicContact CG-CD1 3.99Å; R19-I29 HydrophobicContact CG-CG1 4.13Å; R19-D70 IonicContact CZ-OD1 3.73Å; R19-D70 IonicContact NH1-OD1 2.71Å; R19-D70 PolarHBondContact NH1-OD1 3.34Å; R19-D70 IonicContact NH2-OD1 2.81Å; R19-A72 HydrophobicContact CB-CB 3.9Å; R19-A72 HydrophobicContact CG-CB 4.39Å; R19-T73 CarbonylContact C-O 3.58Å; R19-T73 VanDerWaalsContact CA-O 3.29Å; R19-T73 WeakPolarHBondContact CA-O 3.13Å; R19-Y74 HydrophobicContact CB-CD1 3.86Å; R19-Y74 HydrophobicContact CB-CE1 3.83Å; R19-Y74 HydrophobicContact CB-CE2 4.45Å; R19-Y74 HydrophobicContact CB-CG 4.22Å; R19-Y74 HydrophobicContact CG-CE1 4.38Å; R19-Y74 PolarHBondContact NH1-OH 2.99Å
20Q97.4Very high94.1Very high42 Ų4250.9 Ų50.920%0.19628%0.275CS..EExtended strand (participates in β ladder)trans-118119.3176-168-178.528.900109.2N24 K25 L26 A72 T73 Y75Q20-N24 PolarHBondContact NE2-OD1 3.16Å; Q20-K25 CarbonylContact C-O 3.49Å; Q20-K25 WeakPolarHBondContact CA-O 3.48Å; Q20-L26 HydrophobicContact CB-CD2 3.62Å; Q20-L26 HydrophobicContact CG-CD2 3.75Å; Q20-L26 HydrophobicContact CG-CG 4.42Å; Q20-A72 WeakPolarHBondContact O-CA 3.28Å; Q20-A72 WeakPolarHBondContact O-CB 3.22Å; Q20-T73 PolarHBondContact N-O 3.04Å; Q20-T73 PolarHBondContact O-N 2.78Å; Q20-Y75 HydrophobicContact CB-CD2 4.31Å; Q20-Y75 HydrophobicContact CB-CE2 3.61Å; Q20-Y75 PolarHBondContact OE1-OH 3.07Å
21F96.9Very high94.3Very high41 Ų4149.8 Ų49.818%0.1827%0.265CS..  trans-77159175.8-63.2-76.4000111.3R19 G23 N24 K25 E27 E69 A72R19-F21 HydrophobicContact CG-CE2 4.43Å; R19-F21 HydrophobicContact CG-CZ 4.33Å; F21-G23 PolarHBondContact O-N 2.82Å; F21-N24 PolarHBondContact O-N 3.02Å; F21-K25 HydrophobicContact CB-CB 4.41Å; F21-K25 HydrophobicContact CD2-CB 4.28Å; F21-K25 HydrophobicContact CD2-CD 4.25Å; F21-K25 HydrophobicContact CD2-CG 4.27Å; F21-K25 WeakPolarHBondContact CD2-O 3.48Å; F21-K25 PolarHBondContact N-O 2.84Å; F21-E27 HydrophobicContact CE2-CB 3.77Å; F21-E27 WeakPolarHBondContact CZ-OE2 3.24Å; F21-E69 WeakPolarHBondContact CE1-O 3.37Å; F21-A72 HydrophobicContact CD1-CB 4.04Å; F21-A72 HydrophobicContact CE1-CB 4.28Å
22P92.4Very high94.5Very high108 Ų10848.4 Ų48.470%0.70126%0.255SS*.THydrogen-bonded Turntrans-48.4130.5161.7-24.534.4000110.2
23G92.6Very high94.6Very high75 Ų7544.8 Ų44.877%0.77324%0.235SC*.THydrogen-bonded Turntrans91.114.8-172.300000115.1F21 K25F21-G23 PolarHBondContact O-N 2.82Å; G23-K25 VanDerWaalsContact C-N 3.27Å; G23-K25 PolarHBondContact O-N 2.84Å
24N89.2Confident94.5Very high126 Ų12649.2 Ų49.267%0.67425%0.252SS*.SBendtrans67.112.7170.2-58.4-41.7000116.4Q20 F21 L26Q20-N24 PolarHBondContact NE2-OD1 3.16Å; F21-N24 PolarHBondContact O-N 3.02Å; N24-L26 PolarHBondContact O-N 2.95Å
25K94.7Very high94.4Very high138 Ų13849 Ų4960%0.626%0.26SS*.  trans-71.2122.1171.8-177.9-175.9176.4-171.40109.7Q20 F21 G23Q20-K25 CarbonylContact C-O 3.49Å; Q20-K25 WeakPolarHBondContact CA-O 3.48Å; F21-K25 HydrophobicContact CB-CB 4.41Å; F21-K25 HydrophobicContact CD2-CB 4.28Å; F21-K25 HydrophobicContact CD2-CD 4.25Å; F21-K25 HydrophobicContact CD2-CG 4.27Å; F21-K25 WeakPolarHBondContact CD2-O 3.48Å; F21-K25 PolarHBondContact N-O 2.84Å; G23-K25 VanDerWaalsContact C-N 3.27Å; G23-K25 PolarHBondContact O-N 2.84Å
26L94.7Very high94Very high92 Ų9250.7 Ų50.748%0.48228%0.28SS..EExtended strand (participates in β ladder)trans-91.8141.3173-68.9168.7000110.8I18 R19 Q20 N24 W88I18-L26 HydrophobicContact CG2-CB 4.39Å; I18-L26 HydrophobicContact CG2-CD2 3.9Å; R19-L26 CarbonylContact O-C 3.51Å; R19-L26 WeakPolarHBondContact O-CA 3.42Å; Q20-L26 HydrophobicContact CB-CD2 3.62Å; Q20-L26 HydrophobicContact CG-CD2 3.75Å; Q20-L26 HydrophobicContact CG-CG 4.42Å; N24-L26 PolarHBondContact O-N 2.95Å; L26-W88 HydrophobicContact CD1-CH2 4.4Å; L26-W88 HydrophobicContact CD2-CH2 4.4Å; L26-W88 HydrophobicContact CD2-CZ3 4.46Å
27E96.2Very high93.8Very high42 Ų4255.3 Ų55.320%0.19630%0.304CS..EExtended strand (participates in β ladder)trans-133.2126.2170.7-178.3176.5-120.200109.9I18 R19 F21I18-E27 WeakPolarHBondContact CG2-O 3.47Å; R19-E27 HydrophobicContact CG-CB 4.12Å; R19-E27 IonicContact CZ-OE2 3.07Å; R19-E27 PolarHBondContact N-O 2.86Å; R19-E27 IonicContact NE-OE2 2.68Å; R19-E27 PolarHBondContact NE-OE2 2.77Å; R19-E27 IonicContact NH2-OE2 2.78Å; R19-E27 PolarHBondContact NH2-OE2 2.87Å; R19-E27 PolarHBondContact O-N 2.76Å; F21-E27 HydrophobicContact CE2-CB 3.77Å; F21-E27 WeakPolarHBondContact CZ-OE2 3.24Å
28Y95.4Very high93.7Very high66 Ų6656.9 Ų56.926%0.25932%0.315SS..EExtended strand (participates in β ladder)trans-73.5131.2174.4174.5-90000110.2I16 I18 G30 Y31 Y39 N41I16-Y28 HydrophobicContact CG2-CD2 3.85Å; I16-Y28 HydrophobicContact CG2-CE2 3.37Å; I18-Y28 HydrophobicContact CG1-CD2 4.48Å; Y28-G30 VanDerWaalsContact CE1-CA 3.49Å; Y28-G30 VanDerWaalsContact CZ-CA 3.46Å; Y28-G30 VanDerWaalsContact OH-CA 3.28Å; Y28-G30 WeakPolarHBondContact OH-CA 3.02Å; Y28-Y31 AromaticContact CZ-CD1 3.96Å; Y28-Y31 WeakPolarHBondContact OH-CB 3.41Å; Y28-Y31 WeakPolarHBondContact OH-CD1 3.13Å; Y28-Y31 PolarHBondContact OH-N 2.67Å; Y28-Y39 HydrophobicContact CE1-CD1 4.09Å; Y28-Y39 HydrophobicContact CE1-CE1 4.29Å; Y28-N41 HydrophobicContact CD1-CB 4.44Å; Y28-N41 WeakPolarHBondContact O-CB 3.29Å; Y28-N41 PolarHBondContact O-ND2 3.24Å
29I97.1Very high93.7Very high0 Ų061.9 Ų61.90%033%0.334CS..EExtended strand (participates in β ladder)trans-99.3-45.6-178-62.2172.9000111.2W17 R19 N41 L44 T48 L61 Y74W17-I29 HydrophobicContact CB-CB 4.05Å; W17-I29 HydrophobicContact CB-CD1 4.39Å; W17-I29 HydrophobicContact CB-CG2 4.41Å; W17-I29 WeakPolarHBondContact O-CB 3.5Å; W17-I29 PolarHBondContact O-N 2.71Å; R19-I29 HydrophobicContact CB-CD1 3.97Å; R19-I29 HydrophobicContact CG-CD1 3.99Å; R19-I29 HydrophobicContact CG-CG1 4.13Å; I29-N41 WeakPolarHBondContact O-CB 3.46Å; I29-N41 PolarHBondContact O-N 2.68Å; I29-L44 HydrophobicContact CB-CD1 4.36Å; I29-L44 HydrophobicContact CG1-CD1 4.05Å; I29-L44 HydrophobicContact CG2-CD1 4.31Å; I29-T48 HydrophobicContact CG2-CG2 3.66Å; I29-L61 HydrophobicContact CD1-CD2 3.78Å; I29-L61 HydrophobicContact CG2-CD1 3.86Å; I29-L61 HydrophobicContact CG2-CD2 4.49Å; I29-Y74 HydrophobicContact CD1-CD1 3.56Å; I29-Y74 HydrophobicContact CD1-CE1 3.49Å; I29-Y74 VanDerWaalsContact CD1-CE1 3.49Å
30G96.3Very high93.6Very high0 Ų063.1 Ų63.10%034%0.339CS..EExtended strand (participates in β ladder)trans163.4170.7-173.900000112.3W17 Y28 Y39 I50W17-G30 PolarHBondContact N-O 3.27Å; W17-G30 PolarHBondContact O-N 2.69Å; Y28-G30 VanDerWaalsContact CE1-CA 3.49Å; Y28-G30 VanDerWaalsContact CZ-CA 3.46Å; Y28-G30 VanDerWaalsContact OH-CA 3.28Å; Y28-G30 WeakPolarHBondContact OH-CA 3.02Å; G30-Y39 CarbonylContact C-O 3.58Å; G30-Y39 WeakPolarHBondContact CA-O 3.45Å; G30-I50 VanDerWaalsContact C-CD1 3.46Å
31Y95.3Very high93.6Very high59 Ų5962.5 Ų62.523%0.23134%0.337CS..EExtended strand (participates in β ladder)trans-139159.8175.272-118.6000111Y14 W15 Y28 T38 Y39Y14-Y31 HydrophobicContact CD1-CD1 4.43Å; Y14-Y31 AromaticContact CD1-CD2 3.82Å; Y14-Y31 HydrophobicContact CD1-CD2 3.82Å; Y14-Y31 HydrophobicContact CD1-CE1 4.46Å; Y14-Y31 AromaticContact CD1-CE2 3.77Å; Y14-Y31 HydrophobicContact CD1-CE2 3.77Å; Y14-Y31 HydrophobicContact CD1-CG 4.24Å; Y14-Y31 HydrophobicContact CE1-CE2 4.09Å; W15-Y31 CarbonylContact O-C 3.55Å; W15-Y31 WeakPolarHBondContact O-CA 2.99Å; W15-Y31 WeakPolarHBondContact O-CB 3.37Å; Y28-Y31 AromaticContact CZ-CD1 3.96Å; Y28-Y31 WeakPolarHBondContact OH-CB 3.41Å; Y28-Y31 WeakPolarHBondContact OH-CD1 3.13Å; Y28-Y31 PolarHBondContact OH-N 2.67Å; Y31-T38 CarbonylContact O-C 3.58Å; Y31-T38 VanDerWaalsContact O-CA 3.3Å; Y31-T38 WeakPolarHBondContact O-CA 3.4Å; Y31-T38 VanDerWaalsContact O-CG2 3.32Å; Y31-T38 WeakPolarHBondContact O-CG2 3.32Å; Y31-Y39 HydrophobicContact CE1-CD1 4.32Å; Y31-Y39 HydrophobicContact CE1-CG 4.31Å; Y31-Y39 PolarHBondContact N-O 2.82Å; Y31-Y39 PolarHBondContact O-N 2.95Å
32T95.3Very high93.5Very high4 Ų464.9 Ų64.93%0.02536%0.357CS..EExtended strand (participates in β ladder)trans-124.2141.9162.6-168.20000109.8W15 I37 T38 I50 R52W15-T32 HydrophobicContact CB-CG2 3.96Å; W15-T32 WeakPolarHBondContact CB-O 3.48Å; W15-T32 PolarHBondContact N-O 3.19Å; W15-T32 PolarHBondContact O-N 3.36Å; T32-I37 CarbonylContact C-O 3.59Å; T32-I37 WeakPolarHBondContact CA-O 3.37Å; T32-T38 PolarHBondContact OG1-OG1 3.01Å; T32-T38 VanDerWaalsContact OG1-OG1 3.06Å; T32-I50 HydrophobicContact CG2-CG2 3.82Å; T32-R52 HydrophobicContact CG2-CB 4.28Å
33F91.9Very high93.5Very high26 Ų2664.2 Ų64.211%0.11435%0.354CS..EExtended strand (participates in β ladder)trans-107.1163.6-177.7-170.8-128000111D12 C13 Y14 S35 G36 I37D12-F33 VanDerWaalsContact OD1-CE2 3.25Å; D12-F33 WeakPolarHBondContact OD1-CE2 3.49Å; D12-F33 WeakPolarHBondContact OD1-CZ 3.49Å; C13-F33 VanDerWaalsContact O-CD2 3.25Å; C13-F33 WeakPolarHBondContact O-CD2 3.41Å; Y14-F33 HydrophobicContact CD1-CB 4.19Å; Y14-F33 AromaticContact CD1-CD2 3.49Å; Y14-F33 HydrophobicContact CD1-CD2 3.49Å; Y14-F33 VanDerWaalsContact CD1-CD2 3.49Å; Y14-F33 HydrophobicContact CD1-CE2 4.1Å; Y14-F33 HydrophobicContact CD1-CG 4.09Å; Y14-F33 HydrophobicContact CD2-CD2 4.48Å; Y14-F33 HydrophobicContact CD2-CE2 4.43Å; Y14-F33 HydrophobicContact CE1-CB 4.36Å; Y14-F33 AromaticContact CE1-CD2 3.52Å; Y14-F33 HydrophobicContact CE1-CD2 3.52Å; Y14-F33 AromaticContact CE1-CE2 3.82Å; Y14-F33 HydrophobicContact CE1-CE2 3.82Å; Y14-F33 AromaticContact CE1-CG 3.97Å; Y14-F33 HydrophobicContact CE1-CG 3.97Å; Y14-F33 HydrophobicContact CE1-CZ 4.47Å; Y14-F33 HydrophobicContact CE2-CD2 4.5Å; Y14-F33 HydrophobicContact CE2-CE2 4.16Å; Y14-F33 AromaticContact CG-CD2 4Å; Y14-F33 HydrophobicContact CG-CD2 4Å; Y14-F33 HydrophobicContact CG-CE2 4.39Å; Y14-F33 AromaticContact CZ-CE2 3.85Å; F33-S35 WeakPolarHBondContact CD1-OG 3.29Å; F33-S35 PolarHBondContact O-N 2.66Å; F33-S35 VanDerWaalsContact O-N 3.12Å; F33-G36 PolarHBondContact O-N 2.78Å; F33-I37 HydrophobicContact CB-CB 4.36Å; F33-I37 PolarHBondContact N-O 2.04Å
34Y87.1Confident93.6Very high99 Ų9960.9 Ų60.939%0.38832%0.319SS..THydrogen-bonded Turntrans-60.7-28.7-174.885.5-87.7000113.5S11 D12 G36 R52S11-Y34 VanDerWaalsContact O-CB 3.29Å; S11-Y34 WeakPolarHBondContact O-CB 3.42Å; D12-Y34 HydrophobicContact CB-CD1 4.13Å; D12-Y34 HydrophobicContact CB-CE1 4.09Å; D12-Y34 VanDerWaalsContact CG-CE1 3.45Å; D12-Y34 VanDerWaalsContact OD1-CD1 3.26Å; D12-Y34 WeakPolarHBondContact OD1-CD1 3.48Å; D12-Y34 WeakPolarHBondContact OD1-CE1 3.2Å; Y34-G36 PolarHBondContact O-N 2.8Å; Y34-R52 VanDerWaalsContact CA-NH1 3.28Å; Y34-R52 VanDerWaalsContact O-CZ 3.29Å; Y34-R52 PolarHBondContact O-NH1 3.08Å; Y34-R52 VanDerWaalsContact O-NH1 3.14Å; Y34-R52 PolarHBondContact O-NH2 2.76Å
35S88.8Confident93.9Very high65 Ų6560.2 Ų60.246%0.45531%0.312SS..THydrogen-bonded Turntrans-74.8-5.617769.30000113.9F33 I37F33-S35 WeakPolarHBondContact CD1-OG 3.29Å; F33-S35 PolarHBondContact O-N 2.66Å; F33-S35 VanDerWaalsContact O-N 3.12Å; S35-I37 WeakPolarHBondContact OG-CD1 3.44Å; S35-I37 WeakPolarHBondContact OG-CG1 3.5Å
36G86.1Confident93.9Very high43 Ų4359.2 Ų59.244%0.44332%0.322SS..SBendtrans91.3-3.6-175.700000114.2F33 Y34 T38F33-G36 PolarHBondContact O-N 2.78Å; Y34-G36 PolarHBondContact O-N 2.8Å; G36-T38 PolarHBondContact O-N 3.32Å; G36-T38 PolarHBondContact O-OG1 3.42Å
37I91.6Very high94Very high102 Ų10256.9 Ų56.952%0.52331%0.307SS..  trans-61.6128.2171.9-65.6169.8000108.8T32 F33 S35T32-I37 CarbonylContact C-O 3.59Å; T32-I37 WeakPolarHBondContact CA-O 3.37Å; F33-I37 HydrophobicContact CB-CB 4.36Å; F33-I37 PolarHBondContact N-O 2.04Å; S35-I37 WeakPolarHBondContact OG-CD1 3.44Å; S35-I37 WeakPolarHBondContact OG-CG1 3.5Å
38T95.4Very high94Very high47 Ų4755.3 Ų55.329%0.28830%0.3SS..EExtended strand (participates in β ladder)trans-125.5133.2178.3-56.40000108.6Y31 T32 G36 Y40 I50Y31-T38 CarbonylContact O-C 3.58Å; Y31-T38 VanDerWaalsContact O-CA 3.3Å; Y31-T38 WeakPolarHBondContact O-CA 3.4Å; Y31-T38 VanDerWaalsContact O-CG2 3.32Å; Y31-T38 WeakPolarHBondContact O-CG2 3.32Å; T32-T38 PolarHBondContact OG1-OG1 3.01Å; T32-T38 VanDerWaalsContact OG1-OG1 3.06Å; G36-T38 PolarHBondContact O-N 3.32Å; G36-T38 PolarHBondContact O-OG1 3.42Å; T38-Y40 HydrophobicContact CG2-CE1 3.93Å; T38-Y40 HydrophobicContact CG2-CE2 3.84Å; T38-Y40 VanDerWaalsContact CG2-CZ 3.49Å; T38-Y40 WeakPolarHBondContact CG2-OH 3.5Å; T38-I50 HydrophobicContact CG2-CB 4.04Å
39Y95.7Very high94Very high113 Ų11358.9 Ų58.944%0.44331%0.314SS..EExtended strand (participates in β ladder)trans-121.9138.6177.7-177.7-96.6000109.6Y28 G30 Y31Y28-Y39 HydrophobicContact CE1-CD1 4.09Å; Y28-Y39 HydrophobicContact CE1-CE1 4.29Å; G30-Y39 CarbonylContact C-O 3.58Å; G30-Y39 WeakPolarHBondContact CA-O 3.45Å; Y31-Y39 HydrophobicContact CE1-CD1 4.32Å; Y31-Y39 HydrophobicContact CE1-CG 4.31Å; Y31-Y39 PolarHBondContact N-O 2.82Å; Y31-Y39 PolarHBondContact O-N 2.95Å
40Y96.8Very high94Very high37 Ų3759.2 Ų59.215%0.14532%0.316CS..EExtended strand (participates in β ladder)trans-117.6150.1179.4-59.4-75.4000110.4T38 P42 E45 T48 I50T38-Y40 HydrophobicContact CG2-CE1 3.93Å; T38-Y40 HydrophobicContact CG2-CE2 3.84Å; T38-Y40 VanDerWaalsContact CG2-CZ 3.49Å; T38-Y40 WeakPolarHBondContact CG2-OH 3.5Å; Y40-P42 WeakPolarHBondContact O-CD 3.24Å; Y40-E45 HydrophobicContact CD2-CG 4.07Å; Y40-E45 HydrophobicContact CG-CG 4.24Å; Y40-T48 HydrophobicContact CD1-CG2 3.7Å; Y40-T48 HydrophobicContact CE1-CG2 3.86Å; Y40-I50 HydrophobicContact CD1-CD1 4.22Å; Y40-I50 HydrophobicContact CE1-CB 4.17Å; Y40-I50 HydrophobicContact CE1-CD1 4Å; Y40-I50 HydrophobicContact CE1-CG1 3.92Å; Y40-I50 PolarHBondContact OH-N 3.08Å
41N95.9Very high93.9Very high29 Ų2961.8 Ų61.816%0.15533%0.332CS..  trans-63.2124.8162.9-178.5-29.2000108.6Y28 I29 S43 L44 E45Y28-N41 HydrophobicContact CD1-CB 4.44Å; Y28-N41 WeakPolarHBondContact O-CB 3.29Å; Y28-N41 PolarHBondContact O-ND2 3.24Å; I29-N41 WeakPolarHBondContact O-CB 3.46Å; I29-N41 PolarHBondContact O-N 2.68Å; N41-S43 PolarHBondContact O-N 2.94Å; N41-S43 VanDerWaalsContact O-N 3.08Å; N41-S43 PolarHBondContact OD1-N 2.84Å; N41-L44 HydrophobicContact CB-CB 4.39Å; N41-L44 HydrophobicContact CB-CD1 4.34Å; N41-L44 HydrophobicContact CB-CG 4.46Å; N41-L44 CarbonylContact O-C 3.51Å; N41-L44 WeakPolarHBondContact O-CA 3.39Å; N41-L44 PolarHBondContact O-N 2.69Å; N41-E45 PolarHBondContact O-N 2.95Å
42P95.4Very high93.9Very high91 Ų9162.1 Ų62.159%0.59133%0.333SS*.THydrogen-bonded Turntrans-53.2-33.2-177.6-2935.6000114.1Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.24Å; P42-L44 PolarHBondContact O-N 2.98Å
43S92.9Very high93.9Very high94 Ų9464.3 Ų64.366%0.65734%0.344SS*.THydrogen-bonded Turntrans-70.3-16.1178-58.80000113.8N41N41-S43 PolarHBondContact O-N 2.94Å; N41-S43 VanDerWaalsContact O-N 3.08Å; N41-S43 PolarHBondContact OD1-N 2.84Å
44L94.3Very high93.9Very high5 Ų566.2 Ų66.23%0.02636%0.358CS..THydrogen-bonded Turntrans-120.1-8.6-174.9-59.5177.1000113.1I29 N41 P42 S46 R47 T48I29-L44 HydrophobicContact CB-CD1 4.36Å; I29-L44 HydrophobicContact CG1-CD1 4.05Å; I29-L44 HydrophobicContact CG2-CD1 4.31Å; N41-L44 HydrophobicContact CB-CB 4.39Å; N41-L44 HydrophobicContact CB-CD1 4.34Å; N41-L44 HydrophobicContact CB-CG 4.46Å; N41-L44 CarbonylContact O-C 3.51Å; N41-L44 WeakPolarHBondContact O-CA 3.39Å; N41-L44 PolarHBondContact O-N 2.69Å; P42-L44 PolarHBondContact O-N 2.98Å; L44-S46 VanDerWaalsContact C-N 3.34Å; L44-S46 PolarHBondContact O-N 3.48Å; L44-R47 WeakPolarHBondContact O-CG 3.37Å; L44-R47 PolarHBondContact O-N 2.85Å; L44-R47 VanDerWaalsContact O-N 3.17Å; L44-T48 WeakPolarHBondContact O-CB 3.49Å; L44-T48 PolarHBondContact O-N 2.85Å; L44-T48 VanDerWaalsContact O-N 3.09Å; L44-T48 PolarHBondContact O-OG1 2.84Å
45E94.6Very high94.2Very high112 Ų11266.3 Ų66.352%0.52337%0.373SS..G310 helixtrans-55.8-43.4-171.1-177.5170.9-158.200113.2Y40 N41 R47 T48Y40-E45 HydrophobicContact CD2-CG 4.07Å; Y40-E45 HydrophobicContact CG-CG 4.24Å; N41-E45 PolarHBondContact O-N 2.95Å; E45-R47 PolarHBondContact O-N 2.95Å; E45-T48 PolarHBondContact O-N 3.29Å
46S95.9Very high94.6Very high117 Ų11769 Ų6982%0.81838%0.376SS*.G310 helixtrans-63.8-16.7-176.462.90000114.7L44L44-S46 VanDerWaalsContact C-N 3.34Å; L44-S46 PolarHBondContact O-N 3.48Å
47R95.6Very high95Very high44 Ų4468.8 Ų68.817%0.16637%0.365CS..G310 helixtrans-1305.1-172.667-173.7-170.6119.8-1.1113.9L44 E45 L63 S64 D70L44-R47 WeakPolarHBondContact O-CG 3.37Å; L44-R47 PolarHBondContact O-N 2.85Å; L44-R47 VanDerWaalsContact O-N 3.17Å; E45-R47 PolarHBondContact O-N 2.95Å; R47-L63 WeakPolarHBondContact O-CA 3.16Å; R47-S64 WeakPolarHBondContact CA-OG 3.49Å; R47-S64 WeakPolarHBondContact CB-O 3.28Å; R47-S64 PolarHBondContact O-N 2.91Å; R47-S64 PolarHBondContact O-OG 2.89Å; R47-D70 IonicContact CZ-OD1 3.64Å; R47-D70 VanDerWaalsContact CZ-OD1 3.28Å; R47-D70 IonicContact CZ-OD2 3.01Å; R47-D70 IonicContact NH1-OD1 3.6Å; R47-D70 PolarHBondContact NH1-OD1 2.79Å; R47-D70 IonicContact NH1-OD2 3.9Å; R47-D70 PolarHBondContact NH1-OD2 3.1Å; R47-D70 IonicContact NH2-OD1 2.66Å; R47-D70 PolarHBondContact NH2-OD1 3.41Å; R47-D70 IonicContact NH2-OD2 3.28Å
48T96.5Very high95.2Very high8 Ų866.3 Ų66.35%0.04935%0.351CS..EExtended strand (participates in β ladder)trans-113.1134.3-176.9-60.10000109.9I29 Y40 L44 E45 I50 L61 L63I29-T48 HydrophobicContact CG2-CG2 3.66Å; Y40-T48 HydrophobicContact CD1-CG2 3.7Å; Y40-T48 HydrophobicContact CE1-CG2 3.86Å; L44-T48 WeakPolarHBondContact O-CB 3.49Å; L44-T48 PolarHBondContact O-N 2.85Å; L44-T48 VanDerWaalsContact O-N 3.09Å; L44-T48 PolarHBondContact O-OG1 2.84Å; E45-T48 PolarHBondContact O-N 3.29Å; T48-I50 HydrophobicContact CG2-CG1 4.34Å; T48-L61 HydrophobicContact CG2-CD1 3.51Å; T48-L63 HydrophobicContact CG2-CD2 4.4Å; T48-L63 WeakPolarHBondContact OG1-CD2 3.01Å
49Y96.3Very high95.2Very high141 Ų14164.2 Ų64.255%0.55334%0.338SS*.EExtended strand (participates in β ladder)trans-135.3118.8173.6-165.7-109.9000110T51 K62Y49-T51 HydrophobicContact CD1-CG2 3.41Å; Y49-T51 VanDerWaalsContact CD1-CG2 3.41Å; Y49-T51 HydrophobicContact CE1-CG2 3.12Å; Y49-K62 PolarHBondContact N-O 2.87Å; Y49-K62 PolarHBondContact O-N 3.06Å
50I96.8Very high95.3Very high7 Ų760 Ų604%0.03633%0.325CS..EExtended strand (participates in β ladder)trans-103.2128.2177.6-64.9168000108.3G30 T32 T38 Y40 T48 S60 L61G30-I50 VanDerWaalsContact C-CD1 3.46Å; T32-I50 HydrophobicContact CG2-CG2 3.82Å; T38-I50 HydrophobicContact CG2-CB 4.04Å; Y40-I50 HydrophobicContact CD1-CD1 4.22Å; Y40-I50 HydrophobicContact CE1-CB 4.17Å; Y40-I50 HydrophobicContact CE1-CD1 4Å; Y40-I50 HydrophobicContact CE1-CG1 3.92Å; Y40-I50 PolarHBondContact OH-N 3.08Å; T48-I50 HydrophobicContact CG2-CG1 4.34Å; I50-S60 VanDerWaalsContact CA-O 3.32Å; I50-S60 WeakPolarHBondContact CA-O 3.37Å; I50-L61 HydrophobicContact CG1-CD1 4.11Å
51T94.9Very high95.3Very high54 Ų5459.7 Ų59.733%0.33133%0.326SS..EExtended strand (participates in β ladder)trans-122.4148.7177.957.70000111.5Y49 F59 S60Y49-T51 HydrophobicContact CD1-CG2 3.41Å; Y49-T51 VanDerWaalsContact CD1-CG2 3.41Å; Y49-T51 HydrophobicContact CE1-CG2 3.12Å; T51-F59 CarbonylContact O-C 3.43Å; T51-F59 WeakPolarHBondContact O-CA 3.36Å; T51-F59 VanDerWaalsContact O-CB 3.3Å; T51-F59 WeakPolarHBondContact O-CB 3.42Å; T51-S60 PolarHBondContact N-O 2.76Å; T51-S60 PolarHBondContact O-N 2.81Å
52R94.4Very high95.4Very high67 Ų6765.3 Ų65.325%0.25335%0.349SS..EExtended strand (participates in β ladder)trans-122.3119.6175-169179.962.2150.2-7.5109.6I9 N10 T32 Y34 T54I9-R52 HydrophobicContact CD1-CG 3.71Å; I9-R52 HydrophobicContact CG1-CG 4Å; I9-R52 HydrophobicContact CG2-CG 4.43Å; I9-R52 PolarHBondContact O-NH1 2.9Å; I9-R52 VanDerWaalsContact O-NH1 3.11Å; N10-R52 PolarHBondContact OD1-NH1 3.04Å; T32-R52 HydrophobicContact CG2-CB 4.28Å; Y34-R52 VanDerWaalsContact CA-NH1 3.28Å; Y34-R52 VanDerWaalsContact O-CZ 3.29Å; Y34-R52 PolarHBondContact O-NH1 3.08Å; Y34-R52 VanDerWaalsContact O-NH1 3.14Å; Y34-R52 PolarHBondContact O-NH2 2.76Å; R52-T54 HydrophobicContact CG-CG2 4.2Å
53D94.3Very high95.4Very high49 Ų4962.6 Ų62.626%0.26233%0.329SS..EExtended strand (participates in β ladder)trans-106.394.6173.3-173.1-17.5000108.5S55 K56 N57 Q58D53-S55 VanDerWaalsContact C-N 3.26Å; D53-S55 PolarHBondContact O-N 2.78Å; D53-S55 WeakPolarHBondContact OD1-CB 3.32Å; D53-S55 PolarHBondContact OD1-N 3.21Å; D53-S55 VanDerWaalsContact OD1-N 3.16Å; D53-S55 PolarHBondContact OD1-OG 3.13Å; D53-K56 PolarHBondContact O-N 2.93Å; D53-K56 PolarHBondContact OD1-N 2.8Å; D53-K56 VanDerWaalsContact OD2-CD 3.31Å; D53-K56 WeakPolarHBondContact OD2-CD 3.2Å; D53-K56 WeakPolarHBondContact OD2-CE 3.41Å; D53-K56 IonicContact OD2-NZ 2.67Å; D53-K56 PolarHBondContact OD2-NZ 2.93Å; D53-N57 PolarHBondContact O-N 2.83Å; D53-N57 VanDerWaalsContact O-N 3.1Å; D53-Q58 PolarHBondContact N-O 3.42Å; D53-Q58 PolarHBondContact O-N 3.3Å
54T93Very high95.5Very high66 Ų6660.7 Ų60.741%0.40532%0.316SS..G310 helixtrans-69.1-26.1-177.458.80000112.3I9 N10 R52 K56 N57I9-T54 HydrophobicContact CG2-CG2 4.1Å; N10-T54 WeakPolarHBondContact OD1-CG2 3.34Å; R52-T54 HydrophobicContact CG-CG2 4.2Å; T54-K56 PolarHBondContact O-N 2.79Å; T54-N57 PolarHBondContact O-N 2.92Å
55S94.2Very high95.4Very high101 Ų10165.2 Ų65.271%0.70635%0.348SS*.G310 helixtrans-68.3-26.8177.476.60000112.5D53D53-S55 VanDerWaalsContact C-N 3.26Å; D53-S55 PolarHBondContact O-N 2.78Å; D53-S55 WeakPolarHBondContact OD1-CB 3.32Å; D53-S55 PolarHBondContact OD1-N 3.21Å; D53-S55 VanDerWaalsContact OD1-N 3.16Å; D53-S55 PolarHBondContact OD1-OG 3.13Å
56K95.9Very high95.4Very high122 Ų12263.1 Ų63.153%0.5334%0.343SS..G310 helixtrans-108.21.5179.1-61.5-175.9-165.4125.40113.8D53 T54 Q58D53-K56 PolarHBondContact O-N 2.93Å; D53-K56 PolarHBondContact OD1-N 2.8Å; D53-K56 VanDerWaalsContact OD2-CD 3.31Å; D53-K56 WeakPolarHBondContact OD2-CD 3.2Å; D53-K56 WeakPolarHBondContact OD2-CE 3.41Å; D53-K56 IonicContact OD2-NZ 2.67Å; D53-K56 PolarHBondContact OD2-NZ 2.93Å; T54-K56 PolarHBondContact O-N 2.79Å; K56-Q58 VanDerWaalsContact C-N 3.28Å; K56-Q58 HydrophobicContact CB-CB 4.28Å; K56-Q58 HydrophobicContact CB-CG 4.21Å; K56-Q58 WeakPolarHBondContact O-CG 3.47Å; K56-Q58 PolarHBondContact O-N 3.06Å
57N95.1Very high95.4Very high38 Ų3860.4 Ų60.420%0.20332%0.322CS..THydrogen-bonded Turntrans55.343.5-175.1-153.139.4000112.7V4 F7 I9 D53 T54V4-N57 WeakPolarHBondContact CB-O 3.35Å; V4-N57 PolarHBondContact N-O 3.36Å; V4-N57 PolarHBondContact O-ND2 3.21Å; F7-N57 PolarHBondContact O-ND2 2.84Å; I9-N57 VanDerWaalsContact CB-OD1 3.28Å; I9-N57 WeakPolarHBondContact CB-OD1 3.36Å; I9-N57 WeakPolarHBondContact CG2-OD1 3.33Å; I9-N57 PolarHBondContact N-OD1 2.86Å; D53-N57 PolarHBondContact O-N 2.83Å; D53-N57 VanDerWaalsContact O-N 3.1Å; T54-N57 PolarHBondContact O-N 2.92Å
58Q96.1Very high95.4Very high50 Ų5062.1 Ų62.123%0.23434%0.337CS..EExtended strand (participates in β ladder)trans-130.6147.6-171.6-80.9170.215.300112T1 C2 T3 I9 D53 K56T1-Q58 HydrophobicContact CG2-CB 4.14Å; T1-Q58 HydrophobicContact CG2-CG 4.12Å; C2-Q58 WeakPolarHBondContact O-CA 3.39Å; T3-Q58 HydrophobicContact CG2-CG 4.11Å; T3-Q58 PolarHBondContact OG1-NE2 3.29Å; I9-Q58 VanDerWaalsContact CD1-O 3.22Å; I9-Q58 WeakPolarHBondContact CD1-O 3.35Å; D53-Q58 PolarHBondContact N-O 3.42Å; D53-Q58 PolarHBondContact O-N 3.3Å; K56-Q58 VanDerWaalsContact C-N 3.28Å; K56-Q58 HydrophobicContact CB-CB 4.28Å; K56-Q58 HydrophobicContact CB-CG 4.21Å; K56-Q58 WeakPolarHBondContact O-CG 3.47Å; K56-Q58 PolarHBondContact O-N 3.06Å
59F95.6Very high95.3Very high3 Ų369 Ų691%0.01337%0.368CS..EExtended strand (participates in β ladder)trans-129.2149.2162.867-66.8000110.5C2 V4 I9 W15 W17 T51 C76C2-F59 HydrophobicContact CB-CD1 4.08Å; C2-F59 HydrophobicContact CB-CE1 3.75Å; C2-F59 HydrophobicContact CB-CZ 4.09Å; C2-F59 PolarHBondContact N-O 3.09Å; C2-F59 PolarHBondContact O-N 3.06Å; V4-F59 HydrophobicContact CG2-CD1 4.28Å; V4-F59 HydrophobicContact CG2-CE1 4.21Å; I9-F59 HydrophobicContact CD1-CB 3.89Å; I9-F59 HydrophobicContact CD1-CD1 3.9Å; I9-F59 HydrophobicContact CD1-CG 4.32Å; W15-F59 HydrophobicContact CB-CD1 4.18Å; W15-F59 HydrophobicContact CB-CD2 3.84Å; W15-F59 HydrophobicContact CB-CE1 4.13Å; W15-F59 HydrophobicContact CB-CE2 3.79Å; W15-F59 HydrophobicContact CB-CG 4.02Å; W15-F59 HydrophobicContact CB-CZ 3.9Å; W15-F59 HydrophobicContact CD2-CE1 4.36Å; W15-F59 HydrophobicContact CE3-CD1 4.33Å; W15-F59 AromaticContact CE3-CE1 3.77Å; W15-F59 HydrophobicContact CE3-CE1 3.77Å; W15-F59 HydrophobicContact CE3-CZ 4.2Å; W15-F59 HydrophobicContact CG-CD1 4.49Å; W17-F59 AromaticContact CD1-CD2 3.92Å; W17-F59 AromaticContact CD1-CE2 3.86Å; W17-F59 HydrophobicContact CD2-CE2 4.37Å; W17-F59 AromaticContact CE2-CD2 3.83Å; W17-F59 AromaticContact CE2-CE2 3.75Å; W17-F59 HydrophobicContact CG-CE2 4.43Å; W17-F59 HydrophobicContact CZ2-CD2 4.2Å; W17-F59 HydrophobicContact CZ2-CE2 4.2Å; W17-F59 AromaticContact NE1-CD2 3.22Å; W17-F59 AromaticContact NE1-CE2 3.43Å; T51-F59 CarbonylContact O-C 3.43Å; T51-F59 WeakPolarHBondContact O-CA 3.36Å; T51-F59 VanDerWaalsContact O-CB 3.3Å; T51-F59 WeakPolarHBondContact O-CB 3.42Å; F59-C76 HydrophobicContact CE1-CB 4.18Å; F59-C76 HydrophobicContact CE2-CB 4.05Å; F59-C76 HydrophobicContact CZ-CB 3.48Å; F59-C76 VanDerWaalsContact CZ-CB 3.48Å
60S96.7Very high95.2Very high24 Ų2462.2 Ų62.217%0.16834%0.342CS..EExtended strand (participates in β ladder)trans-131.5147.7-172-57.80000111.1T1 I50 T51T1-S60 WeakPolarHBondContact CB-OG 3.43Å; T1-S60 VanDerWaalsContact CG2-OG 3.24Å; T1-S60 WeakPolarHBondContact CG2-OG 3.37Å; T1-S60 PolarHBondContact OG1-OG 3.42Å; I50-S60 VanDerWaalsContact CA-O 3.32Å; I50-S60 WeakPolarHBondContact CA-O 3.37Å; T51-S60 PolarHBondContact N-O 2.76Å; T51-S60 PolarHBondContact O-N 2.81Å
61L97.5Very high95.2Very high31 Ų3163.6 Ų63.616%0.16235%0.351CS..EExtended strand (participates in β ladder)trans-106.3126.5168174.466.8000107.7W17 I29 T48 I50 L63 Y74W17-L61 HydrophobicContact CB-CD2 4.36Å; W17-L61 HydrophobicContact CD2-CB 3.59Å; W17-L61 HydrophobicContact CD2-CD2 4.11Å; W17-L61 HydrophobicContact CD2-CG 4.4Å; W17-L61 HydrophobicContact CE3-CB 4.1Å; W17-L61 HydrophobicContact CE3-CD2 4.1Å; W17-L61 HydrophobicContact CG-CB 3.9Å; W17-L61 HydrophobicContact CG-CD1 4.44Å; W17-L61 HydrophobicContact CG-CD2 4.23Å; W17-L61 HydrophobicContact CG-CG 4.43Å; W17-L61 HydrophobicContact CH2-CB 4.44Å; W17-L61 HydrophobicContact CZ2-CB 3.97Å; W17-L61 HydrophobicContact CZ3-CB 4.49Å; I29-L61 HydrophobicContact CD1-CD2 3.78Å; I29-L61 HydrophobicContact CG2-CD1 3.86Å; I29-L61 HydrophobicContact CG2-CD2 4.49Å; T48-L61 HydrophobicContact CG2-CD1 3.51Å; I50-L61 HydrophobicContact CG1-CD1 4.11Å; L61-L63 HydrophobicContact CD1-CD2 4.46Å; L61-L63 HydrophobicContact CD1-CG 4.32Å; L61-L63 HydrophobicContact CD2-CD1 4.05Å; L61-L63 HydrophobicContact CD2-CG 4.28Å; L61-L63 HydrophobicContact CG-CD1 4.44Å; L61-L63 HydrophobicContact CG-CG 4.15Å; L61-Y74 HydrophobicContact CD2-CD1 3.66Å; L61-Y74 HydrophobicContact CD2-CE1 3.98Å
62K96.8Very high95.4Very high147 Ų14761.1 Ų61.164%0.63934%0.336SS*.EExtended strand (participates in β ladder)trans-112.9127.2165.9179.8-178.1179-176.60108Y49Y49-K62 PolarHBondContact N-O 2.87Å; Y49-K62 PolarHBondContact O-N 3.06Å
63L95.3Very high95.5Very high34 Ų3459.4 Ų59.418%0.17833%0.333CS..EExtended strand (participates in β ladder)trans-112.9130.6172.8-72.2165.3000108.6R47 T48 L61 V66 Y74R47-L63 WeakPolarHBondContact O-CA 3.16Å; T48-L63 HydrophobicContact CG2-CD2 4.4Å; T48-L63 WeakPolarHBondContact OG1-CD2 3.01Å; L61-L63 HydrophobicContact CD1-CD2 4.46Å; L61-L63 HydrophobicContact CD1-CG 4.32Å; L61-L63 HydrophobicContact CD2-CD1 4.05Å; L61-L63 HydrophobicContact CD2-CG 4.28Å; L61-L63 HydrophobicContact CG-CD1 4.44Å; L61-L63 HydrophobicContact CG-CG 4.15Å; L63-V66 HydrophobicContact CB-CG1 3.88Å; L63-Y74 HydrophobicContact CD1-CD1 4.44Å; L63-Y74 HydrophobicContact CD1-CE1 3.49Å; L63-Y74 VanDerWaalsContact CD1-CE1 3.49Å; L63-Y74 WeakPolarHBondContact CD1-OH 3.29Å
64S95.3Very high95.7Very high54 Ų5457.8 Ų57.838%0.37832%0.323SS..  trans-105.5161.1171.655.60000111R47 V66R47-S64 WeakPolarHBondContact CA-OG 3.49Å; R47-S64 WeakPolarHBondContact CB-O 3.28Å; R47-S64 PolarHBondContact O-N 2.91Å; R47-S64 PolarHBondContact O-OG 2.89Å; S64-V66 VanDerWaalsContact C-N 3.3Å; S64-V66 PolarHBondContact O-N 2.98Å
65S93.2Very high95.9Very high101 Ų10156.6 Ų56.671%0.70631%0.311SS*.SBendtrans52.248.4177.8-51.50000112.4
66V94.4Very high96Very high68 Ų6852.5 Ų52.541%0.41228%0.283SS..  trans-69.1138.3-178.8-660000111L63 S64 D70 V96L63-V66 HydrophobicContact CB-CG1 3.88Å; S64-V66 VanDerWaalsContact C-N 3.3Å; S64-V66 PolarHBondContact O-N 2.98Å; V66-D70 VanDerWaalsContact CA-OD2 3.24Å; V66-D70 WeakPolarHBondContact CA-OD2 2.8Å; V66-V96 HydrophobicContact CB-CG2 4.45Å
67T95.2Very high95.9Very high60 Ų6046.9 Ų46.937%0.36826%0.259SS..  trans-122.5174.1178.571.70000110.5E69 D70 V96T67-E69 PolarHBondContact O-N 3.17Å; T67-E69 VanDerWaalsContact O-N 3.16Å; T67-E69 PolarHBondContact OG1-N 3.05Å; T67-D70 PolarHBondContact N-OD2 3.04Å; T67-D70 WeakPolarHBondContact O-CB 3.46Å; T67-D70 PolarHBondContact O-N 3.28Å; T67-V96 WeakPolarHBondContact O-CB 3.45Å; T67-V96 WeakPolarHBondContact O-CG1 3.38Å
68T96Very high95.7Very high80 Ų8046.8 Ų46.849%0.49126%0.256SS..G310 helixtrans-56.8-28.2174.750.90000112.6D70 T71T68-D70 PolarHBondContact O-N 2.96Å; T68-T71 WeakPolarHBondContact O-CB 3.44Å; T68-T71 PolarHBondContact O-N 3.39Å; T68-T71 PolarHBondContact O-OG1 2.78Å; T68-T71 VanDerWaalsContact O-OG1 3.08Å
69E93.6Very high95.4Very high151 Ų15146 Ų4671%0.70625%0.253SS*.G310 helixtrans-67.6-14.9176.2-59.4178.8172.700113F21 T67 T71F21-E69 WeakPolarHBondContact CE1-O 3.37Å; T67-E69 PolarHBondContact O-N 3.17Å; T67-E69 VanDerWaalsContact O-N 3.16Å; T67-E69 PolarHBondContact OG1-N 3.05Å; E69-T71 VanDerWaalsContact C-N 3.28Å
70D95.4Very high94.7Very high0 Ų048.2 Ų48.20%027%0.265CS..G310 helixtrans-86.20.6175.6-61.5-49000113.7R19 R47 V66 T67 T68 A72 Y74R19-D70 IonicContact CZ-OD1 3.73Å; R19-D70 IonicContact NH1-OD1 2.71Å; R19-D70 PolarHBondContact NH1-OD1 3.34Å; R19-D70 IonicContact NH2-OD1 2.81Å; R47-D70 IonicContact CZ-OD1 3.64Å; R47-D70 VanDerWaalsContact CZ-OD1 3.28Å; R47-D70 IonicContact CZ-OD2 3.01Å; R47-D70 IonicContact NH1-OD1 3.6Å; R47-D70 PolarHBondContact NH1-OD1 2.79Å; R47-D70 IonicContact NH1-OD2 3.9Å; R47-D70 PolarHBondContact NH1-OD2 3.1Å; R47-D70 IonicContact NH2-OD1 2.66Å; R47-D70 PolarHBondContact NH2-OD1 3.41Å; R47-D70 IonicContact NH2-OD2 3.28Å; V66-D70 VanDerWaalsContact CA-OD2 3.24Å; V66-D70 WeakPolarHBondContact CA-OD2 2.8Å; T67-D70 PolarHBondContact N-OD2 3.04Å; T67-D70 WeakPolarHBondContact O-CB 3.46Å; T67-D70 PolarHBondContact O-N 3.28Å; T68-D70 PolarHBondContact O-N 2.96Å; D70-A72 PolarHBondContact O-N 2.77Å; D70-Y74 WeakPolarHBondContact O-CE2 3.2Å; D70-Y74 PolarHBondContact O-OH 3.33Å
71T97Very high93.4Very high36 Ų3649.2 Ų49.222%0.22128%0.279CS..  trans-64.5108.2175.4-64.40000110.2T68 E69 L94 T95 V96T68-T71 WeakPolarHBondContact O-CB 3.44Å; T68-T71 PolarHBondContact O-N 3.39Å; T68-T71 PolarHBondContact O-OG1 2.78Å; T68-T71 VanDerWaalsContact O-OG1 3.08Å; E69-T71 VanDerWaalsContact C-N 3.28Å; T71-L94 WeakPolarHBondContact CA-O 3.33Å; T71-T95 HydrophobicContact CG2-CG2 4.36Å; T71-V96 PolarHBondContact OG1-N 3.34Å; T71-V96 PolarHBondContact OG1-O 2.91Å
72A97.6Very high91.9Very high2 Ų257.3 Ų57.32%0.01731%0.309CS..EExtended strand (participates in β ladder)trans-163.6165.6-174.900000111R19 Q20 F21 D70 Y74 L94R19-A72 HydrophobicContact CB-CB 3.9Å; R19-A72 HydrophobicContact CG-CB 4.39Å; Q20-A72 WeakPolarHBondContact O-CA 3.28Å; Q20-A72 WeakPolarHBondContact O-CB 3.22Å; F21-A72 HydrophobicContact CD1-CB 4.04Å; F21-A72 HydrophobicContact CE1-CB 4.28Å; D70-A72 PolarHBondContact O-N 2.77Å; A72-Y74 HydrophobicContact CB-CD2 4.41Å; A72-Y74 HydrophobicContact CB-CE2 3.9Å; A72-Y74 WeakPolarHBondContact O-CD2 3.3Å; A72-L94 PolarHBondContact N-O 3.12Å; A72-L94 VanDerWaalsContact N-O 3.13Å; A72-L94 PolarHBondContact O-N 3.01Å
73T98.1Very high90Very high30 Ų3058.5 Ų58.518%0.18431%0.31CS..EExtended strand (participates in β ladder)trans-90.4122.4165-57.70000109.4R19 Q20 Y75 T93R19-T73 CarbonylContact C-O 3.58Å; R19-T73 VanDerWaalsContact CA-O 3.29Å; R19-T73 WeakPolarHBondContact CA-O 3.13Å; Q20-T73 PolarHBondContact N-O 3.04Å; Q20-T73 PolarHBondContact O-N 2.78Å; T73-Y75 HydrophobicContact CG2-CD2 4.31Å; T73-Y75 HydrophobicContact CG2-CE1 3.93Å; T73-Y75 HydrophobicContact CG2-CE2 3.58Å; T73-Y75 WeakPolarHBondContact CG2-OH 3.25Å; T73-Y75 WeakPolarHBondContact O-CD2 3.44Å; T73-Y75 WeakPolarHBondContact O-CE2 3.29Å; T73-T93 PolarHBondContact OG1-OG1 2.74Å; T73-T93 VanDerWaalsContact OG1-OG1 3.04Å
74Y97.8Very high88.3Confident16 Ų1667.1 Ų67.16%0.06334%0.342CS..EExtended strand (participates in β ladder)trans-98.1125.8-177.7-71.8-100.7000110.2I18 R19 I29 L61 L63 D70 A72 G91 T92 L94I18-Y74 CarbonylContact O-C 3.55Å; I18-Y74 WeakPolarHBondContact O-CA 3.44Å; R19-Y74 HydrophobicContact CB-CD1 3.86Å; R19-Y74 HydrophobicContact CB-CE1 3.83Å; R19-Y74 HydrophobicContact CB-CE2 4.45Å; R19-Y74 HydrophobicContact CB-CG 4.22Å; R19-Y74 HydrophobicContact CG-CE1 4.38Å; R19-Y74 PolarHBondContact NH1-OH 2.99Å; I29-Y74 HydrophobicContact CD1-CD1 3.56Å; I29-Y74 HydrophobicContact CD1-CE1 3.49Å; I29-Y74 VanDerWaalsContact CD1-CE1 3.49Å; L61-Y74 HydrophobicContact CD2-CD1 3.66Å; L61-Y74 HydrophobicContact CD2-CE1 3.98Å; L63-Y74 HydrophobicContact CD1-CD1 4.44Å; L63-Y74 HydrophobicContact CD1-CE1 3.49Å; L63-Y74 VanDerWaalsContact CD1-CE1 3.49Å; L63-Y74 WeakPolarHBondContact CD1-OH 3.29Å; D70-Y74 WeakPolarHBondContact O-CE2 3.2Å; D70-Y74 PolarHBondContact O-OH 3.33Å; A72-Y74 HydrophobicContact CB-CD2 4.41Å; A72-Y74 HydrophobicContact CB-CE2 3.9Å; A72-Y74 WeakPolarHBondContact O-CD2 3.3Å; Y74-G91 CarbonylContact O-C 3.5Å; Y74-G91 WeakPolarHBondContact O-CA 3.26Å; Y74-T92 PolarHBondContact N-O 3.14Å; Y74-T92 PolarHBondContact O-N 3.29Å; Y74-L94 HydrophobicContact CD2-CB 3.92Å; Y74-L94 HydrophobicContact CE2-CB 3.74Å; Y74-L94 HydrophobicContact CE2-CD2 3.9Å; Y74-L94 HydrophobicContact CE2-CG 4.44Å
75Y97.3Very high86.8Confident41 Ų4168.1 Ų68.116%0.16134%0.34CS..EExtended strand (participates in β ladder)trans-114.8140.5179.9-58.5-88.4000110.1I18 Q20 T73 W88 G89I18-Y75 PolarHBondContact N-O 3.24Å; I18-Y75 PolarHBondContact O-N 3.14Å; Q20-Y75 HydrophobicContact CB-CD2 4.31Å; Q20-Y75 HydrophobicContact CB-CE2 3.61Å; Q20-Y75 PolarHBondContact OE1-OH 3.07Å; T73-Y75 HydrophobicContact CG2-CD2 4.31Å; T73-Y75 HydrophobicContact CG2-CE1 3.93Å; T73-Y75 HydrophobicContact CG2-CE2 3.58Å; T73-Y75 WeakPolarHBondContact CG2-OH 3.25Å; T73-Y75 WeakPolarHBondContact O-CD2 3.44Å; T73-Y75 WeakPolarHBondContact O-CE2 3.29Å; Y75-W88 HydrophobicContact CD1-CE3 4.18Å; Y75-W88 HydrophobicContact CD2-CE3 4.42Å; Y75-W88 HydrophobicContact CD2-CZ3 4.14Å; Y75-W88 AromaticContact CG-CE3 3.82Å; Y75-W88 HydrophobicContact CG-CE3 3.82Å; Y75-W88 AromaticContact CG-CZ3 3.97Å; Y75-W88 HydrophobicContact CG-CZ3 3.97Å; Y75-G89 WeakPolarHBondContact CD1-O 3.08Å
76C95.7Very high85.8Confident15 Ų1565.7 Ų65.710%0.10132%0.319CS..EExtended strand (participates in β ladder)trans-93.4144.9160.252.10000109.5C2 I16 W17 F59 W88 G89C2-C76 HydrophobicContact CB-CB 3.36Å; C2-C76 WeakPolarHBondContact CB-SG 3.32Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.04Å; C2-C76 PolarHBondContact SG-SG 3.11Å; I16-C76 CarbonylContact O-C 3.44Å; I16-C76 VanDerWaalsContact O-CA 3.29Å; I16-C76 WeakPolarHBondContact O-CA 3.4Å; W17-C76 HydrophobicContact CE3-CB 4.29Å; W17-C76 HydrophobicContact CH2-CB 4.05Å; W17-C76 HydrophobicContact CZ2-CB 4.36Å; W17-C76 HydrophobicContact CZ3-CB 4.02Å; F59-C76 HydrophobicContact CE1-CB 4.18Å; F59-C76 HydrophobicContact CE2-CB 4.05Å; F59-C76 HydrophobicContact CZ-CB 3.48Å; F59-C76 VanDerWaalsContact CZ-CB 3.48Å; C76-W88 CarbonylContact O-C 3.56Å; C76-W88 WeakPolarHBondContact O-CA 3.31Å; C76-G89 PolarHBondContact O-N 3.27Å
77A94.3Very high85.1Confident4 Ų470 Ų703%0.03333%0.329CS..EExtended strand (participates in β ladder)trans-138.8164.3175.900000111.5I16 I18 F85 Y87 W88I16-A77 HydrophobicContact CB-CB 4.35Å; I16-A77 PolarHBondContact N-O 2.76Å; I16-A77 PolarHBondContact O-N 3.31Å; I18-A77 HydrophobicContact CD1-CB 4.44Å; A77-F85 HydrophobicContact CB-CD1 3.77Å; A77-F85 HydrophobicContact CB-CE1 4.29Å; A77-Y87 CarbonylContact C-O 3.56Å; A77-Y87 WeakPolarHBondContact CA-O 3.47Å; A77-Y87 WeakPolarHBondContact CB-O 3.36Å; A77-W88 HydrophobicContact CB-CD2 4.16Å; A77-W88 HydrophobicContact CB-CG 4.27Å
78R91.8Very high84.9Confident35 Ų3571.8 Ų71.813%0.13233%0.329CS..EExtended strand (participates in β ladder)trans-123140.6172.9-171.1-165.175.8-174.44.9109.7F7 C13 Y14 W15 F85 D86 Y87F7-R78 VanDerWaalsContact CE2-NH1 3.34Å; C13-R78 HydrophobicContact CB-CG 3.89Å; Y14-R78 WeakPolarHBondContact O-CA 3.48Å; W15-R78 HydrophobicContact CE3-CB 4.19Å; W15-R78 HydrophobicContact CE3-CG 4.06Å; W15-R78 HydrophobicContact CH2-CB 4.47Å; W15-R78 HydrophobicContact CH2-CG 3.76Å; W15-R78 HydrophobicContact CZ2-CG 4.44Å; W15-R78 HydrophobicContact CZ3-CB 3.8Å; W15-R78 HydrophobicContact CZ3-CG 3.55Å; R78-F85 CarbonylContact O-C 3.52Å; R78-F85 WeakPolarHBondContact O-CA 3.25Å; R78-D86 IonicContact CZ-OD2 3.83Å; R78-D86 IonicContact NE-OD2 3.7Å; R78-D86 IonicContact NH2-OD2 2.69Å; R78-D86 PolarHBondContact NH2-OD2 2.8Å; R78-D86 PolarHBondContact O-N 3.34Å; R78-Y87 PolarHBondContact N-O 3.16Å
79D88.1Confident84.7Confident34 Ų3469.3 Ų69.318%0.18232%0.319CS..EExtended strand (participates in β ladder)trans-132.3131.6171.6179.4-24.4000108.2C13 Y14 I16 G81 F85C13-D79 CarbonylContact C-O 3.43Å; C13-D79 WeakPolarHBondContact CA-O 3.3Å; C13-D79 WeakPolarHBondContact CB-O 3.01Å; Y14-D79 HydrophobicContact CD2-CB 4.36Å; Y14-D79 PolarHBondContact N-O 2.92Å; Y14-D79 PolarHBondContact O-N 3.06Å; I16-D79 HydrophobicContact CD1-CB 3.59Å; D79-G81 WeakPolarHBondContact OD1-CA 2.88Å; D79-G81 PolarHBondContact OD1-N 3.36Å; D79-F85 HydrophobicContact CB-CD1 4.44Å
80D82Confident84.7Confident50 Ų5071 Ų7127%0.26733%0.327SS..  trans-90.44.8-17772.2-3.2000113.9Y82 Y83D80-Y82 PolarHBondContact O-N 3.32Å; D80-Y82 PolarHBondContact OD1-N 3.39Å; D80-Y83 PolarHBondContact OD1-N 3.31Å; D80-Y83 VanDerWaalsContact OD1-N 3.08Å
81G69.4Low84.7Confident44 Ų4472.2 Ų72.245%0.45434%0.339SS..SBendtrans79.6-5.1177.900000115D79D79-G81 WeakPolarHBondContact OD1-CA 2.88Å; D79-G81 PolarHBondContact OD1-N 3.36Å
82Y64.9Low84.7Confident202 Ų20275.3 Ų75.379%0.79236%0.358SS*.SBendtrans-115.5-22.1179.2-69.3-80.5000113D80D80-Y82 PolarHBondContact O-N 3.32Å; D80-Y82 PolarHBondContact OD1-N 3.39Å
83Y57.1Low84.6Confident172 Ų17279.8 Ų79.868%0.67539%0.385SS*.SBendtrans-140.5168.9178.2-67.4-78.1000114.6D80D80-Y83 PolarHBondContact OD1-N 3.31Å; D80-Y83 VanDerWaalsContact OD1-N 3.08Å
84Y60.8Low84.5Confident215 Ų21581.5 Ų81.584%0.84339%0.393SS*.SBendtrans-50.2146.2172.9-70.6-91000111.8D86Y84-D86 PolarHBondContact O-N 2.78Å
85F63.2Low84.4Confident75 Ų7585.8 Ų85.833%0.32942%0.421SS..  trans-26.4101.1176-63.5-81.3000114.8I16 I18 A77 R78 D79 Y87 W88I16-F85 HydrophobicContact CB-CE1 4.09Å; I16-F85 HydrophobicContact CD1-CD1 3.8Å; I16-F85 HydrophobicContact CD1-CE1 3.26Å; I16-F85 HydrophobicContact CD1-CZ 4.21Å; I16-F85 HydrophobicContact CG1-CE1 4.2Å; I16-F85 HydrophobicContact CG2-CE1 3.87Å; I18-F85 HydrophobicContact CD1-CD1 4.34Å; I18-F85 HydrophobicContact CD1-CE1 3.67Å; I18-F85 HydrophobicContact CD1-CE2 4.3Å; I18-F85 HydrophobicContact CD1-CZ 3.68Å; A77-F85 HydrophobicContact CB-CD1 3.77Å; A77-F85 HydrophobicContact CB-CE1 4.29Å; R78-F85 CarbonylContact O-C 3.52Å; R78-F85 WeakPolarHBondContact O-CA 3.25Å; D79-F85 HydrophobicContact CB-CD1 4.44Å; F85-Y87 PolarHBondContact O-N 2.6Å; F85-W88 VanDerWaalsContact CB-NE1 3.29Å; F85-W88 HydrophobicContact CD2-CZ2 4.21Å; F85-W88 HydrophobicContact CG-CZ2 4.25Å; F85-W88 AromaticContact CG-NE1 3.89Å
86D71.3Confident84.3Confident50 Ų5085.3 Ų85.327%0.26742%0.422SS..  trans-67.6-36.3-172.7-66.1-29.2000113.1R78 Y84R78-D86 IonicContact CZ-OD2 3.83Å; R78-D86 IonicContact NE-OD2 3.7Å; R78-D86 IonicContact NH2-OD2 2.69Å; R78-D86 PolarHBondContact NH2-OD2 2.8Å; R78-D86 PolarHBondContact O-N 3.34Å; Y84-D86 PolarHBondContact O-N 2.78Å
87Y81.6Confident84.1Confident157 Ų15789.4 Ų89.462%0.61645%0.451SS*.EExtended strand (participates in β ladder)trans-144.3138.4-172.4-75.4-84.9000111.4A77 R78 F85A77-Y87 CarbonylContact C-O 3.56Å; A77-Y87 WeakPolarHBondContact CA-O 3.47Å; A77-Y87 WeakPolarHBondContact CB-O 3.36Å; R78-Y87 PolarHBondContact N-O 3.16Å; F85-Y87 PolarHBondContact O-N 2.6Å
88W89.8Confident83.6Confident99 Ų9997.7 Ų97.738%0.37551%0.509SS..EExtended strand (participates in β ladder)trans-119.8138.1173-71.463.6000109.6I18 L26 Y75 C76 A77 F85I18-W88 HydrophobicContact CB-CH2 4.15Å; I18-W88 HydrophobicContact CB-CZ3 4.12Å; I18-W88 HydrophobicContact CD1-CH2 3.23Å; I18-W88 HydrophobicContact CD1-CZ2 3.54Å; I18-W88 HydrophobicContact CD1-CZ3 3.89Å; I18-W88 HydrophobicContact CG1-CH2 4.25Å; I18-W88 HydrophobicContact CG2-CH2 3.94Å; I18-W88 HydrophobicContact CG2-CZ3 4.11Å; L26-W88 HydrophobicContact CD1-CH2 4.4Å; L26-W88 HydrophobicContact CD2-CH2 4.4Å; L26-W88 HydrophobicContact CD2-CZ3 4.46Å; Y75-W88 HydrophobicContact CD1-CE3 4.18Å; Y75-W88 HydrophobicContact CD2-CE3 4.42Å; Y75-W88 HydrophobicContact CD2-CZ3 4.14Å; Y75-W88 AromaticContact CG-CE3 3.82Å; Y75-W88 HydrophobicContact CG-CE3 3.82Å; Y75-W88 AromaticContact CG-CZ3 3.97Å; Y75-W88 HydrophobicContact CG-CZ3 3.97Å; C76-W88 CarbonylContact O-C 3.56Å; C76-W88 WeakPolarHBondContact O-CA 3.31Å; A77-W88 HydrophobicContact CB-CD2 4.16Å; A77-W88 HydrophobicContact CB-CG 4.27Å; F85-W88 VanDerWaalsContact CB-NE1 3.29Å; F85-W88 HydrophobicContact CD2-CZ2 4.21Å; F85-W88 HydrophobicContact CG-CZ2 4.25Å; F85-W88 AromaticContact CG-NE1 3.89Å
89G92.1Very high83.2Confident27 Ų27100.8 Ų100.828%0.27853%0.527SS..  trans-67.7165.5166.100000111.1Y75 C76 G91Y75-G89 WeakPolarHBondContact CD1-O 3.08Å; C76-G89 PolarHBondContact O-N 3.27Å; G89-G91 PolarHBondContact O-N 3.42Å
90Q93.8Very high82.9Confident188 Ų188104.3 Ų104.388%0.87955%0.546SS*.  trans-63.5-12.6-179.5-65.9-63.3-55.100114.3
91G95.1Very high83Confident24 Ų24107.3 Ų107.325%0.24756%0.561CS.*  trans82.6163-176.100000113.2Y74 G89Y74-G91 CarbonylContact O-C 3.5Å; Y74-G91 WeakPolarHBondContact O-CA 3.26Å; G89-G91 PolarHBondContact O-N 3.42Å
92T96.8Very high83.8Confident102 Ų102111.1 Ų111.163%0.62657%0.567SS**EExtended strand (participates in β ladder)trans-143.7122.6174.3-610000109Y74Y74-T92 PolarHBondContact N-O 3.14Å; Y74-T92 PolarHBondContact O-N 3.29Å
93T96.9Very high85Confident96 Ų96105.4 Ų105.459%0.58955%0.553SS**EExtended strand (participates in β ladder)trans-79.9123.4179.2-55.30000110.4T73T73-T93 PolarHBondContact OG1-OG1 2.74Å; T73-T93 VanDerWaalsContact OG1-OG1 3.04Å
94L94.9Very high86.8Confident66 Ų66100.9 Ų100.935%0.34655%0.545SS..EExtended strand (participates in β ladder)trans-104125.3168.3178.765.6000108T71 A72 Y74 V96T71-L94 WeakPolarHBondContact CA-O 3.33Å; A72-L94 PolarHBondContact N-O 3.12Å; A72-L94 VanDerWaalsContact N-O 3.13Å; A72-L94 PolarHBondContact O-N 3.01Å; Y74-L94 HydrophobicContact CD2-CB 3.92Å; Y74-L94 HydrophobicContact CE2-CB 3.74Å; Y74-L94 HydrophobicContact CE2-CD2 3.9Å; Y74-L94 HydrophobicContact CE2-CG 4.44Å; L94-V96 HydrophobicContact CD2-CG2 4.26Å; L94-V96 HydrophobicContact CG-CG2 4.09Å
95T95.9Very high88.7Confident105 Ų10592.8 Ų92.864%0.64452%0.524SS*.  trans-115126171.9-56.70000108.7T71T71-T95 HydrophobicContact CG2-CG2 4.36Å
96V94.5Very high90.7Very high31 Ų3194.2 Ų94.219%0.18854%0.539CS..  trans-116.2123.4177.1-174.70000107.9V66 T67 T71 L94V66-V96 HydrophobicContact CB-CG2 4.45Å; T67-V96 WeakPolarHBondContact O-CB 3.45Å; T67-V96 WeakPolarHBondContact O-CG1 3.38Å; T71-V96 PolarHBondContact OG1-N 3.34Å; T71-V96 PolarHBondContact OG1-O 2.91Å; L94-V96 HydrophobicContact CD2-CG2 4.26Å; L94-V96 HydrophobicContact CG-CG2 4.09Å
97S91.9Very high92.3Very high102 Ų10297.8 Ų97.871%0.71356%0.562SS**  trans-116150.917657.70000110.5
98S84.1Confident93.3Very high177 Ų17792.5 Ų92.5100%1.23856%0.557SS**  trans-73.70173.459.30000113

Retrieved 98 of 98 residues in 25.4 ms (Link to these results)

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