X5J4E0_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4E0, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 100 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
1S97.6Very high96.5Very high109 Ų10970 Ų7076%0.76245%0.451SS*.  0166.3049.60000109L59S1-L59 CarbonylContact C-O 3.59Å; S1-L59 WeakPolarHBondContact CA-O 3.33Å
2C98.3Very high96.4Very high20 Ų2069.7 Ų69.714%0.13544%0.435CS..EExtended strand (participates in β ladder)trans-141.5112.8176.1166.10000109W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.78Å; C2-W16 HydrophobicContact CB-CZ2 3.99Å; C2-T58 WeakPolarHBondContact O-CA 3.21Å; C2-L59 HydrophobicContact CB-CB 4.4Å; C2-L59 PolarHBondContact N-O 3.11Å; C2-L59 PolarHBondContact O-N 3.25Å; C2-C76 HydrophobicContact CB-CB 3.38Å; C2-C76 WeakPolarHBondContact CB-SG 3.47Å; C2-C76 WeakPolarHBondContact SG-CB 3.42Å; C2-C76 CovalentContact SG-SG 2.02Å; C2-C76 PolarHBondContact SG-SG 3.14Å
3A98.1Very high96.5Very high79 Ų7968.8 Ų68.865%0.65342%0.419SS*.EExtended strand (participates in β ladder)trans-85.6126.8174.800000109.4
4A97.2Very high96.6Very high16 Ų1664.2 Ų64.213%0.13239%0.39CS..  trans-91.414517800000111.1F7 F9 N57A4-F7 HydrophobicContact CB-CE1 3.94Å; A4-F7 HydrophobicContact CB-CE2 4.37Å; A4-F7 HydrophobicContact CB-CZ 3.65Å; A4-F9 HydrophobicContact CB-CB 4.2Å; A4-F9 HydrophobicContact CB-CD2 3.42Å; A4-F9 VanDerWaalsContact CB-CD2 3.42Å; A4-F9 HydrophobicContact CB-CE2 4.12Å; A4-F9 HydrophobicContact CB-CG 4.15Å; A4-N57 PolarHBondContact N-O 3.06Å
5S96.3Very high96.7Very high104 Ų10459.9 Ų59.973%0.72736%0.364SS*.  trans-145.5157.9173.362.10000109.9F7S5-F7 WeakPolarHBondContact O-CD1 3.31Å; S5-F7 PolarHBondContact O-N 2.97Å
6G95.4Very high96.9Very high90 Ų9056.8 Ų56.893%0.92834%0.344SS*.SBendtrans82.92.3177.800000115.9
7F94.1Very high97Very high40 Ų4053.6 Ų53.618%0.17532%0.324CS..SBendtrans-154.1164.3172.664-84.9000111.5A4 S5 F9 Y12 M14 R78 V89A4-F7 HydrophobicContact CB-CE1 3.94Å; A4-F7 HydrophobicContact CB-CE2 4.37Å; A4-F7 HydrophobicContact CB-CZ 3.65Å; S5-F7 WeakPolarHBondContact O-CD1 3.31Å; S5-F7 PolarHBondContact O-N 2.97Å; F7-F9 HydrophobicContact CE2-CB 4.32Å; F7-F9 HydrophobicContact CE2-CD2 4.35Å; F7-F9 PolarHBondContact O-N 3.24Å; F7-Y12 HydrophobicContact CB-CE2 4.48Å; F7-Y12 AromaticContact CD2-CD2 3.64Å; F7-Y12 HydrophobicContact CD2-CD2 3.64Å; F7-Y12 HydrophobicContact CD2-CE2 4.05Å; F7-Y12 HydrophobicContact CE2-CD2 4.15Å; F7-M14 HydrophobicContact CE2-SD 4.05Å; F7-M14 HydrophobicContact CZ-CE 4.2Å; F7-M14 HydrophobicContact CZ-SD 4.06Å; F7-R78 HydrophobicContact CE2-CG 4.23Å; F7-R78 HydrophobicContact CZ-CB 4.32Å; F7-R78 HydrophobicContact CZ-CG 4.45Å; F7-V89 HydrophobicContact CE1-CG1 4.22Å
8D95.7Very high97Very high79 Ų7951.7 Ų51.742%0.42231%0.31SS..  trans-75.389.2174.3-176.3-5.7000110.6S10 R11 Y12D8-S10 PolarHBondContact O-N 3.31Å; D8-S10 VanDerWaalsContact O-N 3.1Å; D8-S10 WeakPolarHBondContact OD1-CB 3.35Å; D8-S10 PolarHBondContact OD1-N 3.22Å; D8-S10 PolarHBondContact OD1-OG 3.22Å; D8-R11 HydrophobicContact CB-CG 4.38Å; D8-R11 PolarHBondContact O-N 2.95Å; D8-R11 VanDerWaalsContact O-N 3.09Å; D8-R11 WeakPolarHBondContact OD2-CD 3.35Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.3Å; D8-Y12 WeakPolarHBondContact O-CD2 3.31Å
9F96.9Very high97.1Very high0 Ų052.5 Ų52.50%031%0.311CS..G310 helixtrans-50.5-36-178.9177.4-98.8000113A4 F7 R11 Y12 M14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.2Å; A4-F9 HydrophobicContact CB-CD2 3.42Å; A4-F9 VanDerWaalsContact CB-CD2 3.42Å; A4-F9 HydrophobicContact CB-CE2 4.12Å; A4-F9 HydrophobicContact CB-CG 4.15Å; F7-F9 HydrophobicContact CE2-CB 4.32Å; F7-F9 HydrophobicContact CE2-CD2 4.35Å; F7-F9 PolarHBondContact O-N 3.24Å; F9-R11 PolarHBondContact O-N 2.97Å; F9-R11 VanDerWaalsContact O-N 3.16Å; F9-Y12 PolarHBondContact O-N 2.78Å; F9-M14 HydrophobicContact CD2-CE 4.31Å; F9-M14 HydrophobicContact CD2-CG 4Å; F9-M14 HydrophobicContact CD2-SD 4Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 4.02Å; F9-M14 HydrophobicContact CE2-CG 3.52Å; F9-M14 HydrophobicContact CE2-SD 3.97Å; F9-M14 HydrophobicContact CZ-CG 4.08Å; F9-R52 VanDerWaalsContact CD1-NH2 3.28Å; F9-R52 HydrophobicContact CE1-CB 4.19Å; F9-R52 VanDerWaalsContact CE1-NH2 3.26Å; F9-R52 HydrophobicContact CZ-CB 4.13Å; F9-R52 PolarHBondContact O-NH2 3.1Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.47Å; F9-N57 HydrophobicContact CB-CB 3.9Å; F9-N57 WeakPolarHBondContact CB-OD1 3.24Å; F9-N57 HydrophobicContact CD1-CB 4.35Å; F9-N57 HydrophobicContact CG-CB 4.14Å; F9-L59 HydrophobicContact CE2-CB 4.25Å; F9-L59 HydrophobicContact CZ-CB 4.17Å
10S96.2Very high97.1Very high45 Ų4551.1 Ų51.132%0.31531%0.305SS..G310 helixtrans-65.4-19.1-175.876.80000113.6D8 P33D8-S10 PolarHBondContact O-N 3.31Å; D8-S10 VanDerWaalsContact O-N 3.1Å; D8-S10 WeakPolarHBondContact OD1-CB 3.35Å; D8-S10 PolarHBondContact OD1-N 3.22Å; D8-S10 PolarHBondContact OD1-OG 3.22Å; S10-P33 VanDerWaalsContact O-CB 3.26Å; S10-P33 WeakPolarHBondContact O-CB 3.34Å
11R95.4Very high97.1Very high188 Ų18853.8 Ų53.871%0.70932%0.323SS*.G310 helixtrans-96.8-9.2-176.7-63.5-172.880173.97.5114.5D8 F9D8-R11 HydrophobicContact CB-CG 4.38Å; D8-R11 PolarHBondContact O-N 2.95Å; D8-R11 VanDerWaalsContact O-N 3.09Å; D8-R11 WeakPolarHBondContact OD2-CD 3.35Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.3Å; F9-R11 PolarHBondContact O-N 2.97Å; F9-R11 VanDerWaalsContact O-N 3.16Å
12Y96.1Very high97Very high66 Ų6652.8 Ų52.826%0.25933%0.331SS..SBendtrans-112.6149.8-175.6-62.7-81.9000112.5F7 D8 F9 R52 R78 Y80F7-Y12 HydrophobicContact CB-CE2 4.48Å; F7-Y12 AromaticContact CD2-CD2 3.64Å; F7-Y12 HydrophobicContact CD2-CD2 3.64Å; F7-Y12 HydrophobicContact CD2-CE2 4.05Å; F7-Y12 HydrophobicContact CE2-CD2 4.15Å; D8-Y12 WeakPolarHBondContact O-CD2 3.31Å; F9-Y12 PolarHBondContact O-N 2.78Å; Y12-R52 PolarHBondContact O-NH1 2.84Å; Y12-R78 HydrophobicContact CD1-CG 4.2Å; Y12-R78 HydrophobicContact CG-CG 3.96Å; Y12-Y80 AromaticContact CE1-CD2 3.91Å; Y12-Y80 HydrophobicContact CE1-CD2 3.91Å; Y12-Y80 HydrophobicContact CE1-CE2 4.28Å
13W97.3Very high96.9Very high59 Ų5958.8 Ų58.822%0.22336%0.355CS..EExtended strand (participates in β ladder)trans-69.8146.3162.1-74.370.5000109.1E30 I31 N32 T37 V79 Y81W13-E30 HydrophobicContact CE3-CB 4.33Å; W13-E30 VanDerWaalsContact CE3-CD 3.48Å; W13-E30 HydrophobicContact CE3-CG 3.54Å; W13-E30 HydrophobicContact CZ3-CG 3.67Å; W13-I31 WeakPolarHBondContact CA-O 3.36Å; W13-N32 HydrophobicContact CD2-CB 3.58Å; W13-N32 HydrophobicContact CE3-CB 3.79Å; W13-N32 HydrophobicContact CG-CB 4.34Å; W13-N32 HydrophobicContact CH2-CB 3.58Å; W13-N32 HydrophobicContact CZ2-CB 3.33Å; W13-N32 HydrophobicContact CZ3-CB 3.79Å; W13-T37 HydrophobicContact CH2-CG2 3.86Å; W13-T37 HydrophobicContact CZ3-CG2 4.38Å; W13-V79 HydrophobicContact CB-CB 3.85Å; W13-V79 HydrophobicContact CB-CG2 4.06Å; W13-V79 PolarHBondContact O-N 3.19Å; W13-Y81 HydrophobicContact CB-CD2 4.31Å; W13-Y81 HydrophobicContact CB-CE2 3.84Å; W13-Y81 AromaticContact CD1-CD2 3.79Å; W13-Y81 AromaticContact CD1-CE2 3.77Å; W13-Y81 AromaticContact CD2-CE2 3.77Å; W13-Y81 HydrophobicContact CD2-CE2 3.77Å; W13-Y81 HydrophobicContact CE3-CE2 4.36Å; W13-Y81 HydrophobicContact CG-CD2 4Å; W13-Y81 AromaticContact CG-CE2 3.55Å; W13-Y81 HydrophobicContact CG-CE2 3.55Å
14M98.2Very high96.9Very high4 Ų457.6 Ų57.62%0.0235%0.35CS..EExtended strand (participates in β ladder)trans-131.9134.1-177-63.6-61.3-55.300109.5F7 F9 E30 I31 L59 A77 R78F7-M14 HydrophobicContact CE2-SD 4.05Å; F7-M14 HydrophobicContact CZ-CE 4.2Å; F7-M14 HydrophobicContact CZ-SD 4.06Å; F9-M14 HydrophobicContact CD2-CE 4.31Å; F9-M14 HydrophobicContact CD2-CG 4Å; F9-M14 HydrophobicContact CD2-SD 4Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 4.02Å; F9-M14 HydrophobicContact CE2-CG 3.52Å; F9-M14 HydrophobicContact CE2-SD 3.97Å; F9-M14 HydrophobicContact CZ-CG 4.08Å; M14-E30 CarbonylContact O-C 3.51Å; M14-E30 WeakPolarHBondContact O-CA 3.49Å; M14-E30 WeakPolarHBondContact O-CB 3.11Å; M14-I31 HydrophobicContact CB-CG2 4.41Å; M14-I31 PolarHBondContact N-O 2.8Å; M14-I31 PolarHBondContact O-N 2.75Å; M14-L59 HydrophobicContact CB-CD1 3.76Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.33Å; M14-A77 WeakPolarHBondContact CA-O 3.43Å; M14-R78 HydrophobicContact CE-CB 4.39Å; M14-R78 HydrophobicContact SD-CB 4.05Å; M14-R78 HydrophobicContact SD-CG 4.15Å
15S98.4Very high96.9Very high0 Ų061.6 Ų61.60%037%0.368CS..EExtended strand (participates in β ladder)trans-114.6153.8-175.4-82.90000112.1W27 G29 E30 C76 A77 V79 F87S15-W27 PolarHBondContact OG-NE1 3.11Å; S15-G29 CarbonylContact C-O 3.44Å; S15-G29 VanDerWaalsContact CA-O 3.3Å; S15-G29 WeakPolarHBondContact CA-O 3.5Å; S15-E30 VanDerWaalsContact OG-CB 3.24Å; S15-E30 WeakPolarHBondContact OG-CB 3.31Å; S15-C76 CarbonylContact O-C 3.53Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.2Å; S15-A77 PolarHBondContact N-O 2.79Å; S15-A77 PolarHBondContact O-N 3.38Å; S15-V79 WeakPolarHBondContact OG-CG2 3.49Å; S15-F87 WeakPolarHBondContact OG-CE1 3.45Å
16W98.6Very high96.9Very high10 Ų1059.8 Ų59.84%0.03835%0.348CS..EExtended strand (participates in β ladder)trans-109.8139159.3-75.198.8000110.2C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.78Å; C2-W16 HydrophobicContact CB-CZ2 3.99Å; W16-I28 HydrophobicContact CB-CB 4.11Å; W16-I28 HydrophobicContact CB-CD1 4.18Å; W16-I28 WeakPolarHBondContact O-CB 3.49Å; W16-I28 PolarHBondContact O-N 2.92Å; W16-G29 PolarHBondContact N-O 2.89Å; W16-L59 HydrophobicContact CD2-CD2 4.25Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.12Å; W16-L59 HydrophobicContact CZ2-CG 4.23Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; W16-Y60 PolarHBondContact NE1-O 2.8Å; W16-Y60 VanDerWaalsContact NE1-O 3.09Å; W16-L61 HydrophobicContact CB-CD1 4.29Å; W16-L61 HydrophobicContact CB-CD2 4.25Å; W16-L61 HydrophobicContact CD2-CB 3.81Å; W16-L61 HydrophobicContact CD2-CD1 4.49Å; W16-L61 HydrophobicContact CD2-CD2 3.89Å; W16-L61 HydrophobicContact CD2-CG 4.3Å; W16-L61 HydrophobicContact CE3-CB 4.4Å; W16-L61 HydrophobicContact CE3-CD2 4.03Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.96Å; W16-L61 HydrophobicContact CG-CD2 3.98Å; W16-L61 HydrophobicContact CG-CG 4.27Å; W16-L61 HydrophobicContact CZ2-CB 3.9Å; W16-Y75 CarbonylContact C-O 3.56Å; W16-Y75 WeakPolarHBondContact CA-O 3.21Å; W16-Y75 VanDerWaalsContact CE3-O 3.23Å; W16-C76 HydrophobicContact CE3-CB 4.31Å; W16-C76 HydrophobicContact CH2-CB 4.17Å; W16-C76 HydrophobicContact CZ2-CB 4.39Å; W16-C76 HydrophobicContact CZ3-CB 4.13Å
17V98.6Very high97Very high2 Ų259 Ų591%0.01232%0.317CS..EExtended strand (participates in β ladder)trans-133.4145.3178.6-178.20000107.4L25 E26 Y74 Y75 F87 W90V17-L25 HydrophobicContact CG1-CB 3.87Å; V17-L25 HydrophobicContact CG1-CD2 3.85Å; V17-L25 HydrophobicContact CG1-CG 4.37Å; V17-E26 CarbonylContact C-O 3.59Å; V17-E26 WeakPolarHBondContact CA-O 3.42Å; V17-E26 WeakPolarHBondContact CG1-O 3.39Å; V17-Y74 CarbonylContact O-C 3.4Å; V17-Y74 WeakPolarHBondContact O-CA 3.39Å; V17-Y75 PolarHBondContact N-O 3.41Å; V17-Y75 PolarHBondContact O-N 3.11Å; V17-F87 HydrophobicContact CG2-CE2 4.09Å; V17-F87 HydrophobicContact CG2-CZ 4.45Å; V17-W90 HydrophobicContact CB-CH2 4.28Å; V17-W90 HydrophobicContact CB-CZ3 3.87Å; V17-W90 HydrophobicContact CG1-CH2 4.15Å; V17-W90 HydrophobicContact CG1-CZ3 4.02Å; V17-W90 HydrophobicContact CG2-CH2 3.94Å; V17-W90 HydrophobicContact CG2-CZ3 3.87Å
18R98.1Very high97.2Very high19 Ų1957 Ų577%0.07231%0.309CS..EExtended strand (participates in β ladder)trans-125.6158.617266.6179.4-168.8174.35.9112.6E26 I28 L44 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.17Å; R18-E26 IonicContact CZ-OE2 2.8Å; R18-E26 PolarHBondContact N-O 2.85Å; R18-E26 IonicContact NE-OE2 3.2Å; R18-E26 PolarHBondContact NE-OE2 3.08Å; R18-E26 IonicContact NH2-OE1 3.74Å; R18-E26 IonicContact NH2-OE2 3.73Å; R18-E26 PolarHBondContact NH2-OE2 3.39Å; R18-E26 PolarHBondContact O-N 3.16Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.4Å; R18-I28 HydrophobicContact CG-CD1 4.12Å; R18-I28 HydrophobicContact CG-CG1 4.06Å; R18-L44 VanDerWaalsContact NH2-CD2 3.33Å; R18-D70 IonicContact CZ-OD1 2.75Å; R18-D70 IonicContact NH1-OD1 2.71Å; R18-D70 PolarHBondContact NH1-OD1 3.33Å; R18-D70 IonicContact NH2-OD1 3.91Å; R18-A72 HydrophobicContact CB-CB 3.97Å; R18-A72 HydrophobicContact CG-CB 4.49Å; R18-L73 CarbonylContact C-O 3.58Å; R18-L73 WeakPolarHBondContact CA-O 3.47Å; R18-L73 WeakPolarHBondContact CB-O 3.48Å; R18-Y74 HydrophobicContact CB-CD1 3.89Å; R18-Y74 HydrophobicContact CB-CE1 3.86Å; R18-Y74 HydrophobicContact CB-CG 4.28Å
19Q98.4Very high97.3Very high68 Ų6853.3 Ų53.332%0.31829%0.289SS..EExtended strand (participates in β ladder)trans-133.5105.2173.6-167.917620.700109.6K23 L25 A72 L73 Y75Q19-K23 VanDerWaalsContact CG-O 3.31Å; Q19-K23 WeakPolarHBondContact CG-O 3.45Å; Q19-K23 PolarHBondContact NE2-O 2.95Å; Q19-K23 VanDerWaalsContact NE2-O 3.11Å; Q19-L25 HydrophobicContact CB-CD2 4.09Å; Q19-A72 WeakPolarHBondContact O-CA 3.21Å; Q19-A72 VanDerWaalsContact O-CB 3.31Å; Q19-A72 WeakPolarHBondContact O-CB 3.35Å; Q19-L73 HydrophobicContact CB-CB 4.44Å; Q19-L73 PolarHBondContact N-O 3.38Å; Q19-L73 PolarHBondContact O-N 3.13Å; Q19-Y75 HydrophobicContact CB-CE2 4.07Å
20A97.3Very high97.4Very high23 Ų2354 Ų5419%0.1929%0.292CS..  trans-71.2152.6172.600000110.5G22 K23 A72A20-G22 PolarHBondContact O-N 2.78Å; A20-K23 HydrophobicContact CB-CB 4.12Å; A20-K23 HydrophobicContact CB-CG 3.98Å; A20-K23 WeakPolarHBondContact O-CB 3.35Å; A20-K23 PolarHBondContact O-N 2.76Å; A20-A72 HydrophobicContact CB-CB 4.47Å
21P96.5Very high97.5Very high108 Ų10851.9 Ų51.970%0.70128%0.278SS*.THydrogen-bonded Turntrans-52.5127.2176.9-27.135000112.2K23 T71P21-K23 PolarHBondContact O-N 2.62Å; P21-T71 WeakPolarHBondContact CD-O 3.41Å
22G96.4Very high97.6Very high89 Ų8943.6 Ų43.692%0.91825%0.247SC*.THydrogen-bonded Turntrans70.911.5-17900000115.2A20A20-G22 PolarHBondContact O-N 2.78Å
23K96.6Very high97.6Very high146 Ų14642 Ų4264%0.63525%0.245SC*.  trans-115.4162.4176.8-59.3-64.5-175.9177.80111.7Q19 A20 P21Q19-K23 VanDerWaalsContact CG-O 3.31Å; Q19-K23 WeakPolarHBondContact CG-O 3.45Å; Q19-K23 PolarHBondContact NE2-O 2.95Å; Q19-K23 VanDerWaalsContact NE2-O 3.11Å; A20-K23 HydrophobicContact CB-CB 4.12Å; A20-K23 HydrophobicContact CB-CG 3.98Å; A20-K23 WeakPolarHBondContact O-CB 3.35Å; A20-K23 PolarHBondContact O-N 2.76Å; P21-K23 PolarHBondContact O-N 2.62Å
24G96.8Very high97.6Very high54 Ų5444.5 Ų44.556%0.55726%0.263SS*.  trans-73.3179.4169.200000112.2
25L97.3Very high97.5Very high99 Ų9946.8 Ų46.852%0.51828%0.279SS..EExtended strand (participates in β ladder)trans-67130.8172.5-66.8169000110.2V17 Q19 Y75 W90V17-L25 HydrophobicContact CG1-CB 3.87Å; V17-L25 HydrophobicContact CG1-CD2 3.85Å; V17-L25 HydrophobicContact CG1-CG 4.37Å; Q19-L25 HydrophobicContact CB-CD2 4.09Å; L25-Y75 HydrophobicContact CD2-CD2 4.28Å; L25-Y75 HydrophobicContact CD2-CE2 4.18Å; L25-W90 HydrophobicContact CD1-CH2 3.97Å; L25-W90 HydrophobicContact CD1-CZ3 4.48Å
26E97.6Very high97.5Very high66 Ų6651 Ų5131%0.30831%0.308SS..EExtended strand (participates in β ladder)trans-117.3119.2174.9-176.5-177.4-160.800108.6V17 R18 L44V17-E26 CarbonylContact C-O 3.59Å; V17-E26 WeakPolarHBondContact CA-O 3.42Å; V17-E26 WeakPolarHBondContact CG1-O 3.39Å; R18-E26 HydrophobicContact CG-CB 4.17Å; R18-E26 IonicContact CZ-OE2 2.8Å; R18-E26 PolarHBondContact N-O 2.85Å; R18-E26 IonicContact NE-OE2 3.2Å; R18-E26 PolarHBondContact NE-OE2 3.08Å; R18-E26 IonicContact NH2-OE1 3.74Å; R18-E26 IonicContact NH2-OE2 3.73Å; R18-E26 PolarHBondContact NH2-OE2 3.39Å; R18-E26 PolarHBondContact O-N 3.16Å; E26-L44 HydrophobicContact CG-CD1 4.32Å
27W97.8Very high97.5Very high73 Ų7353.1 Ų53.128%0.27732%0.323SS..EExtended strand (participates in β ladder)trans-71.7132175.9179.578.6000110.4S15 G29 E30 N39 T41 F87S15-W27 PolarHBondContact OG-NE1 3.11Å; W27-G29 VanDerWaalsContact CE2-CA 3.49Å; W27-G29 VanDerWaalsContact CZ2-C 3.44Å; W27-G29 VanDerWaalsContact CZ2-CA 3.41Å; W27-G29 PolarHBondContact NE1-O 2.71Å; W27-E30 HydrophobicContact CZ2-CB 3.83Å; W27-E30 HydrophobicContact CZ2-CG 3.69Å; W27-N39 HydrophobicContact CH2-CB 3.72Å; W27-N39 HydrophobicContact CZ2-CB 4.32Å; W27-T41 WeakPolarHBondContact O-CB 3.46Å; W27-T41 PolarHBondContact O-OG1 2.8Å; W27-F87 AromaticContact CD1-CZ 3.56Å; W27-F87 AromaticContact NE1-CZ 3.91Å
28I98Very high97.4Very high0 Ų056.1 Ų56.10%034%0.338CS..EExtended strand (participates in β ladder)trans-90.1-47179.2-61.8178.8000110.1W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.11Å; W16-I28 HydrophobicContact CB-CD1 4.18Å; W16-I28 WeakPolarHBondContact O-CB 3.49Å; W16-I28 PolarHBondContact O-N 2.92Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.4Å; R18-I28 HydrophobicContact CG-CD1 4.12Å; R18-I28 HydrophobicContact CG-CG1 4.06Å; I28-Y40 WeakPolarHBondContact O-CA 3.44Å; I28-T41 PolarHBondContact O-N 2.74Å; I28-L44 HydrophobicContact CB-CD1 4.44Å; I28-L44 HydrophobicContact CG1-CD1 4.09Å; I28-F48 HydrophobicContact CG2-CB 4.03Å; I28-F48 HydrophobicContact CG2-CD2 3.75Å; I28-F48 HydrophobicContact CG2-CG 4.05Å; I28-L61 HydrophobicContact CD1-CD2 3.95Å; I28-L61 HydrophobicContact CG2-CD1 4.38Å; I28-Y74 HydrophobicContact CD1-CD1 3.63Å; I28-Y74 HydrophobicContact CD1-CE1 3.56Å
29G97.9Very high97.4Very high0 Ų058.4 Ų58.40%035%0.352CS..EExtended strand (participates in β ladder)trans165.9174.4-172.500000112S15 W16 W27 N39S15-G29 CarbonylContact C-O 3.44Å; S15-G29 VanDerWaalsContact CA-O 3.3Å; S15-G29 WeakPolarHBondContact CA-O 3.5Å; W16-G29 PolarHBondContact N-O 2.89Å; W27-G29 VanDerWaalsContact CE2-CA 3.49Å; W27-G29 VanDerWaalsContact CZ2-C 3.44Å; W27-G29 VanDerWaalsContact CZ2-CA 3.41Å; W27-G29 PolarHBondContact NE1-O 2.71Å; G29-N39 CarbonylContact C-O 3.56Å; G29-N39 WeakPolarHBondContact CA-O 3.45Å
30E97.9Very high97.4Very high14 Ų1457.3 Ų57.37%0.06535%0.345CS..EExtended strand (participates in β ladder)trans-144.7158.6179.673.8-171.6159.300111.9W13 M14 S15 W27 I38 N39 Y81W13-E30 HydrophobicContact CE3-CB 4.33Å; W13-E30 VanDerWaalsContact CE3-CD 3.48Å; W13-E30 HydrophobicContact CE3-CG 3.54Å; W13-E30 HydrophobicContact CZ3-CG 3.67Å; M14-E30 CarbonylContact O-C 3.51Å; M14-E30 WeakPolarHBondContact O-CA 3.49Å; M14-E30 WeakPolarHBondContact O-CB 3.11Å; S15-E30 VanDerWaalsContact OG-CB 3.24Å; S15-E30 WeakPolarHBondContact OG-CB 3.31Å; W27-E30 HydrophobicContact CZ2-CB 3.83Å; W27-E30 HydrophobicContact CZ2-CG 3.69Å; E30-I38 VanDerWaalsContact O-CA 3.29Å; E30-I38 WeakPolarHBondContact O-CA 3.2Å; E30-I38 WeakPolarHBondContact O-CG2 3.31Å; E30-N39 HydrophobicContact CG-CB 4.1Å; E30-N39 PolarHBondContact N-O 3.04Å; E30-N39 PolarHBondContact O-N 2.87Å; E30-N39 PolarHBondContact OE1-ND2 2.8Å; E30-Y81 PolarHBondContact OE1-OH 2.62Å; E30-Y81 VanDerWaalsContact OE1-OH 3.09Å; E30-Y81 PolarHBondContact OE2-OH 2.83Å; E30-Y81 VanDerWaalsContact OE2-OH 3.06Å
31I98.4Very high97.4Very high2 Ų257.6 Ų57.61%0.0134%0.344CS..EExtended strand (participates in β ladder)trans-129.9137.5177.3-174.9161.2000110.2W13 M14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.36Å; M14-I31 HydrophobicContact CB-CG2 4.41Å; M14-I31 PolarHBondContact N-O 2.8Å; M14-I31 PolarHBondContact O-N 2.75Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.97Å; I31-I38 HydrophobicContact CG1-CD1 4.49Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I31-I50 HydrophobicContact CB-CG2 3.85Å; I31-I50 HydrophobicContact CG2-CG2 3.62Å; I31-R52 HydrophobicContact CD1-CG 3.93Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.46Å; I31-L59 HydrophobicContact CG2-CD1 3.49Å; I31-L59 VanDerWaalsContact CG2-CD1 3.49Å
32N96.9Very high97.3Very high14 Ų1458 Ų588%0.07535%0.347CS..  trans-79.1166.7-179.578.3-29000112.4W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.58Å; W13-N32 HydrophobicContact CE3-CB 3.79Å; W13-N32 HydrophobicContact CG-CB 4.34Å; W13-N32 HydrophobicContact CH2-CB 3.58Å; W13-N32 HydrophobicContact CZ2-CB 3.33Å; W13-N32 HydrophobicContact CZ3-CB 3.79Å; N32-D34 VanDerWaalsContact C-N 3.34Å; N32-D34 VanDerWaalsContact CG-OD1 3.24Å; N32-D34 PolarHBondContact ND2-OD1 2.02Å; N32-D34 PolarHBondContact O-N 3.15Å; N32-D34 PolarHBondContact OD1-OD1 2.85Å; N32-S35 PolarHBondContact O-N 2.87Å; N32-S35 VanDerWaalsContact OD1-C 3.29Å; N32-S35 VanDerWaalsContact OD1-CA 3.23Å; N32-S35 WeakPolarHBondContact OD1-CA 3.42Å; N32-S35 PolarHBondContact OD1-N 2.9Å; N32-S36 PolarHBondContact ND2-OG 2.86Å; N32-S36 PolarHBondContact OD1-N 3Å; N32-T37 PolarHBondContact N-O 2.61Å; N32-T37 VanDerWaalsContact N-O 3.13Å; N32-T37 PolarHBondContact OD1-N 2.89Å; N32-T37 PolarHBondContact OD1-O 3.35Å; N32-T37 VanDerWaalsContact OD1-O 3.13Å; N32-R52 VanDerWaalsContact C-NH1 3.33Å; N32-R52 VanDerWaalsContact O-CD 3.32Å; N32-R52 WeakPolarHBondContact O-CD 2.96Å; N32-R52 PolarHBondContact O-NH1 2.77Å
33P97.3Very high97.2Very high33 Ų3357.7 Ų57.721%0.21433%0.331CS..THydrogen-bonded Turntrans-42.8-48178.5-41.644.3000117S10 R52 N54S10-P33 VanDerWaalsContact O-CB 3.26Å; S10-P33 WeakPolarHBondContact O-CB 3.34Å; P33-R52 PolarHBondContact O-NE 3.48Å; P33-N54 PolarHBondContact O-ND2 2.64Å
34D96.6Very high97Very high110 Ų11050.9 Ų50.959%0.58830%0.302SS*.THydrogen-bonded Turntrans-96.73.8-17466.310.9000113.5N32 S36N32-D34 VanDerWaalsContact C-N 3.34Å; N32-D34 VanDerWaalsContact CG-OD1 3.24Å; N32-D34 PolarHBondContact ND2-OD1 2.02Å; N32-D34 PolarHBondContact O-N 3.15Å; N32-D34 PolarHBondContact OD1-OD1 2.85Å; D34-S36 PolarHBondContact O-N 3.01Å; D34-S36 VanDerWaalsContact OD1-CB 3.24Å; D34-S36 WeakPolarHBondContact OD1-CB 3.39Å; D34-S36 PolarHBondContact OD1-N 3.39Å; D34-S36 PolarHBondContact OD1-OG 2.81Å; D34-S36 PolarHBondContact OD2-OG 2.87Å
35S97.6Very high96.9Very high52 Ų5254.5 Ų54.536%0.36430%0.302SS..SBendtrans6310.6-178-45.10000115.6N32 T37 R52N32-S35 PolarHBondContact O-N 2.87Å; N32-S35 VanDerWaalsContact OD1-C 3.29Å; N32-S35 VanDerWaalsContact OD1-CA 3.23Å; N32-S35 WeakPolarHBondContact OD1-CA 3.42Å; N32-S35 PolarHBondContact OD1-N 2.9Å; S35-T37 VanDerWaalsContact C-N 3.29Å; S35-T37 PolarHBondContact O-N 3.24Å; S35-R52 WeakPolarHBondContact OG-CD 3.39Å; S35-R52 WeakPolarHBondContact OG-CG 3.24Å
36S97.6Very high96.7Very high88 Ų8855.7 Ų55.762%0.61531%0.309SS*.SBendtrans-72.6-23177.263.40000113.2N32 D34N32-S36 PolarHBondContact ND2-OG 2.86Å; N32-S36 PolarHBondContact OD1-N 3Å; D34-S36 PolarHBondContact O-N 3.01Å; D34-S36 VanDerWaalsContact OD1-CB 3.24Å; D34-S36 WeakPolarHBondContact OD1-CB 3.39Å; D34-S36 PolarHBondContact OD1-N 3.39Å; D34-S36 PolarHBondContact OD1-OG 2.81Å; D34-S36 PolarHBondContact OD2-OG 2.87Å
37T97.7Very high96.6Very high56 Ų5653.8 Ų53.834%0.34430%0.3SS..  trans-127.6131.2-178.2-56.50000110.7W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.86Å; W13-T37 HydrophobicContact CZ3-CG2 4.38Å; N32-T37 PolarHBondContact N-O 2.61Å; N32-T37 VanDerWaalsContact N-O 3.13Å; N32-T37 PolarHBondContact OD1-N 2.89Å; N32-T37 PolarHBondContact OD1-O 3.35Å; N32-T37 VanDerWaalsContact OD1-O 3.13Å; S35-T37 VanDerWaalsContact C-N 3.29Å; S35-T37 PolarHBondContact O-N 3.24Å
38I98Very high96.5Very high65 Ų6550.4 Ų50.433%0.33329%0.287SS..EExtended strand (participates in β ladder)trans-134121.4173.2-44.8178.7000108.8E30 I31 Y40 I50E30-I38 VanDerWaalsContact O-CA 3.29Å; E30-I38 WeakPolarHBondContact O-CA 3.2Å; E30-I38 WeakPolarHBondContact O-CG2 3.31Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.97Å; I31-I38 HydrophobicContact CG1-CD1 4.49Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I38-Y40 HydrophobicContact CB-CE2 3.91Å; I38-Y40 HydrophobicContact CG2-CD2 4.01Å; I38-Y40 HydrophobicContact CG2-CE1 4.42Å; I38-Y40 HydrophobicContact CG2-CE2 3.25Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.5Å; I38-I50 HydrophobicContact CG2-CB 4.17Å
39N97.3Very high96.5Very high67 Ų6754.2 Ų54.236%0.35831%0.306SS..EExtended strand (participates in β ladder)trans-102.9148.3175.2-57.2-43.7000109.6W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.72Å; W27-N39 HydrophobicContact CZ2-CB 4.32Å; G29-N39 CarbonylContact C-O 3.56Å; G29-N39 WeakPolarHBondContact CA-O 3.45Å; E30-N39 HydrophobicContact CG-CB 4.1Å; E30-N39 PolarHBondContact N-O 3.04Å; E30-N39 PolarHBondContact O-N 2.87Å; E30-N39 PolarHBondContact OE1-ND2 2.8Å
40Y97.8Very high96.5Very high44 Ų4454.3 Ų54.317%0.17331%0.307CS..EExtended strand (participates in β ladder)trans-138.7153.7-179.4-70-88.9000111.1I28 I38 K45 F48 I50I28-Y40 WeakPolarHBondContact O-CA 3.44Å; I38-Y40 HydrophobicContact CB-CE2 3.91Å; I38-Y40 HydrophobicContact CG2-CD2 4.01Å; I38-Y40 HydrophobicContact CG2-CE1 4.42Å; I38-Y40 HydrophobicContact CG2-CE2 3.25Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.5Å; Y40-K45 HydrophobicContact CD2-CD 4.37Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.09Å; Y40-K45 HydrophobicContact CG-CG 3.99Å; Y40-F48 WeakPolarHBondContact CE1-O 3.48Å; Y40-I50 HydrophobicContact CD1-CD1 4.34Å; Y40-I50 HydrophobicContact CE1-CB 4.48Å; Y40-I50 HydrophobicContact CE1-CD1 3.84Å; Y40-I50 HydrophobicContact CE1-CG1 3.82Å; Y40-I50 PolarHBondContact OH-N 3.34Å
41T97.1Very high96.6Very high29 Ų2956.1 Ų56.118%0.17832%0.321CS..  trans-65.2124.9157-68.70000108.8W27 I28 S43 L44 K45W27-T41 WeakPolarHBondContact O-CB 3.46Å; W27-T41 PolarHBondContact O-OG1 2.8Å; I28-T41 PolarHBondContact O-N 2.74Å; T41-S43 VanDerWaalsContact C-N 3.29Å; T41-S43 WeakPolarHBondContact CG2-OG 3.38Å; T41-S43 PolarHBondContact O-N 3.46Å; T41-S43 VanDerWaalsContact O-N 3.15Å; T41-L44 HydrophobicContact CG2-CD1 4.31Å; T41-L44 HydrophobicContact CG2-CG 4.12Å; T41-L44 PolarHBondContact O-N 2.9Å; T41-K45 PolarHBondContact O-N 3.48Å
42P95.6Very high96.6Very high118 Ų11857.3 Ų57.377%0.76633%0.325SS*.THydrogen-bonded Turntrans-54.1-39.5-171.3-30.635.9000114.8L44P42-L44 PolarHBondContact O-N 3.04Å
43S92.9Very high96.6Very high82 Ų8258.6 Ų58.657%0.57333%0.332SS*.THydrogen-bonded Turntrans-69.1-15.8179.1540000114.2T41T41-S43 VanDerWaalsContact C-N 3.29Å; T41-S43 WeakPolarHBondContact CG2-OG 3.38Å; T41-S43 PolarHBondContact O-N 3.46Å; T41-S43 VanDerWaalsContact O-N 3.15Å
44L94.3Very high96.7Very high3 Ų360 Ų602%0.01634%0.338CS..THydrogen-bonded Turntrans-109.4-15.3-172.9-59-172.2000113.3R18 E26 I28 T41 P42 D46 K47 F48R18-L44 VanDerWaalsContact NH2-CD2 3.33Å; E26-L44 HydrophobicContact CG-CD1 4.32Å; I28-L44 HydrophobicContact CB-CD1 4.44Å; I28-L44 HydrophobicContact CG1-CD1 4.09Å; T41-L44 HydrophobicContact CG2-CD1 4.31Å; T41-L44 HydrophobicContact CG2-CG 4.12Å; T41-L44 PolarHBondContact O-N 2.9Å; P42-L44 PolarHBondContact O-N 3.04Å; L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 3.2Å; L44-K47 PolarHBondContact O-N 3.21Å; L44-F48 HydrophobicContact CB-CD2 3.96Å; L44-F48 HydrophobicContact CB-CE2 4.25Å; L44-F48 HydrophobicContact CD2-CE2 4.24Å; L44-F48 WeakPolarHBondContact O-CD2 3.16Å; L44-F48 PolarHBondContact O-N 3.12Å
45K93Very high96.7Very high129 Ų12959.3 Ų59.356%0.56135%0.347SS*.THydrogen-bonded Turntrans-56.1-35-176.3-176.1178.5176.4-178.20114Y40 T41 K47Y40-K45 HydrophobicContact CD2-CD 4.37Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.09Å; Y40-K45 HydrophobicContact CG-CG 3.99Å; T41-K45 PolarHBondContact O-N 3.48Å; K45-K47 VanDerWaalsContact C-N 3.3Å; K45-K47 PolarHBondContact O-N 3.27Å
46D93.5Very high96.7Very high124 Ų12462.9 Ų62.966%0.66336%0.356SS*.THydrogen-bonded Turntrans-81.9-10.9-178-67.7-25.9000113.7L44L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 3.2Å
47K95.7Very high96.8Very high27 Ų2761.6 Ų61.612%0.11734%0.343CS..THydrogen-bonded Turntrans-99.4-33.6-177.1-60.6-174.1177.1-168.80112.4L44 K45 S64 E69 D70L44-K47 PolarHBondContact O-N 3.21Å; K45-K47 VanDerWaalsContact C-N 3.3Å; K45-K47 PolarHBondContact O-N 3.27Å; K47-S64 PolarHBondContact O-N 2.91Å; K47-E69 IonicContact NZ-OE1 2.74Å; K47-E69 PolarHBondContact NZ-OE1 2.86Å; K47-D70 WeakPolarHBondContact CD-OD2 3.35Å; K47-D70 IonicContact NZ-OD1 2.87Å; K47-D70 PolarHBondContact NZ-OD1 3.16Å; K47-D70 IonicContact NZ-OD2 2.83Å; K47-D70 PolarHBondContact NZ-OD2 2.75Å
48F96.7Very high96.8Very high1 Ų159.7 Ų59.70%0.00433%0.331CS..EExtended strand (participates in β ladder)trans-123.1138.8-169.7-59-64.8000112.2I28 Y40 L44 L61 Q62 M63 V66 D70 Y74I28-F48 HydrophobicContact CG2-CB 4.03Å; I28-F48 HydrophobicContact CG2-CD2 3.75Å; I28-F48 HydrophobicContact CG2-CG 4.05Å; Y40-F48 WeakPolarHBondContact CE1-O 3.48Å; L44-F48 HydrophobicContact CB-CD2 3.96Å; L44-F48 HydrophobicContact CB-CE2 4.25Å; L44-F48 HydrophobicContact CD2-CE2 4.24Å; L44-F48 WeakPolarHBondContact O-CD2 3.16Å; L44-F48 PolarHBondContact O-N 3.12Å; F48-L61 HydrophobicContact CB-CD1 3.81Å; F48-L61 HydrophobicContact CD1-CD1 4.27Å; F48-L61 HydrophobicContact CD1-CD2 4.25Å; F48-L61 HydrophobicContact CD1-CG 4.17Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; F48-Q62 WeakPolarHBondContact CA-O 3.46Å; F48-M63 HydrophobicContact CD1-CB 4.3Å; F48-M63 HydrophobicContact CD1-CG 3.78Å; F48-M63 HydrophobicContact CE1-CB 4.26Å; F48-M63 HydrophobicContact CE1-CE 4.01Å; F48-M63 HydrophobicContact CE1-CG 3.72Å; F48-M63 HydrophobicContact CE1-SD 4.07Å; F48-V66 HydrophobicContact CE1-CG1 3.79Å; F48-V66 HydrophobicContact CZ-CG1 4.18Å; F48-D70 HydrophobicContact CZ-CB 4.49Å; F48-Y74 HydrophobicContact CE1-CE1 4.04Å; F48-Y74 AromaticContact CZ-CE1 3.98Å; F48-Y74 HydrophobicContact CZ-CE1 3.98Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.39Å
49I97.3Very high96.8Very high81 Ų8156.6 Ų56.642%0.41532%0.315SS..EExtended strand (participates in β ladder)trans-120.7120.4172.9-56.8170.5000107.8Q62I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 3.1Å; I49-Q62 PolarHBondContact O-N 3.02Å
50I98.4Very high96.9Very high2 Ų257 Ų571%0.0131%0.312CS..EExtended strand (participates in β ladder)trans-92.6135.2175.9-58.2173.5000108.7I31 I38 Y40 L59 L61I31-I50 HydrophobicContact CB-CG2 3.85Å; I31-I50 HydrophobicContact CG2-CG2 3.62Å; I38-I50 HydrophobicContact CG2-CB 4.17Å; Y40-I50 HydrophobicContact CD1-CD1 4.34Å; Y40-I50 HydrophobicContact CE1-CB 4.48Å; Y40-I50 HydrophobicContact CE1-CD1 3.84Å; Y40-I50 HydrophobicContact CE1-CG1 3.82Å; Y40-I50 PolarHBondContact OH-N 3.34Å; I50-L59 HydrophobicContact CG2-CD1 4.03Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å
51S98.5Very high96.9Very high52 Ų5256 Ų5636%0.36431%0.31SS..EExtended strand (participates in β ladder)trans-146.7166.5171.2630000110.5Y60S51-Y60 PolarHBondContact N-O 2.8Å; S51-Y60 PolarHBondContact O-N 2.83Å; S51-Y60 WeakPolarHBondContact OG-CB 3.3Å
52R98.5Very high97Very high26 Ų2659.9 Ų59.910%0.09833%0.326CS..EExtended strand (participates in β ladder)trans-142.5153.6-178.464.2-176.5-67.9160.73.6111.6F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 VanDerWaalsContact CD1-NH2 3.28Å; F9-R52 HydrophobicContact CE1-CB 4.19Å; F9-R52 VanDerWaalsContact CE1-NH2 3.26Å; F9-R52 HydrophobicContact CZ-CB 4.13Å; F9-R52 PolarHBondContact O-NH2 3.1Å; Y12-R52 PolarHBondContact O-NH1 2.84Å; I31-R52 HydrophobicContact CD1-CG 3.93Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.46Å; N32-R52 VanDerWaalsContact C-NH1 3.33Å; N32-R52 VanDerWaalsContact O-CD 3.32Å; N32-R52 WeakPolarHBondContact O-CD 2.96Å; N32-R52 PolarHBondContact O-NH1 2.77Å; P33-R52 PolarHBondContact O-NE 3.48Å; S35-R52 WeakPolarHBondContact OG-CD 3.39Å; S35-R52 WeakPolarHBondContact OG-CG 3.24Å; R52-N54 PolarHBondContact NE-OD1 3.4Å; R52-N54 PolarHBondContact NH2-OD1 2.92Å; R52-T58 CarbonylContact C-O 3.59Å; R52-T58 WeakPolarHBondContact CA-O 3.01Å; R52-L59 HydrophobicContact CB-CD1 4.21Å
53D98.3Very high97Very high42 Ų4257.1 Ų57.123%0.22530%0.304CS..EExtended strand (participates in β ladder)trans-126.6107.5171.7-176-24.8000108.4A55 K56 N57 T58 Y60D53-A55 WeakPolarHBondContact OD1-CB 3.4Å; D53-A55 PolarHBondContact OD1-N 3.09Å; D53-K56 HydrophobicContact CB-CB 4.23Å; D53-K56 PolarHBondContact O-N 2.78Å; D53-K56 PolarHBondContact OD1-N 2.9Å; D53-K56 VanDerWaalsContact OD1-N 3.14Å; D53-K56 WeakPolarHBondContact OD2-CD 2.98Å; D53-K56 WeakPolarHBondContact OD2-CE 3.2Å; D53-K56 WeakPolarHBondContact OD2-CG 3.39Å; D53-K56 IonicContact OD2-NZ 2.79Å; D53-K56 PolarHBondContact OD2-NZ 2.82Å; D53-N57 PolarHBondContact O-N 2.92Å; D53-T58 PolarHBondContact N-O 3.09Å; D53-T58 PolarHBondContact O-N 2.99Å; D53-Y60 HydrophobicContact CB-CE2 3.86Å
54N98Very high96.9Very high61 Ų6156.5 Ų56.533%0.32630%0.299SS..THydrogen-bonded Turntrans-72.1-28.8-177.9-73.1-15.6000112.5F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CE1-OD1 3.47Å; P33-N54 PolarHBondContact O-ND2 2.64Å; R52-N54 PolarHBondContact NE-OD1 3.4Å; R52-N54 PolarHBondContact NH2-OD1 2.92Å; N54-K56 PolarHBondContact O-N 3.05Å; N54-N57 PolarHBondContact O-N 2.89Å; N54-N57 PolarHBondContact O-OD1 2.92Å
55A97.3Very high96.7Very high96 Ų9663.1 Ų63.179%0.79333%0.328SS*.THydrogen-bonded Turntrans-69.4-28176.600000111.5D53D53-A55 WeakPolarHBondContact OD1-CB 3.4Å; D53-A55 PolarHBondContact OD1-N 3.09Å
56K97.9Very high96.8Very high127 Ų12759.2 Ų59.255%0.55231%0.314SS*.THydrogen-bonded Turntrans-100.72.3177.6-61.2-178.2-166.5131.30114.1D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.23Å; D53-K56 PolarHBondContact O-N 2.78Å; D53-K56 PolarHBondContact OD1-N 2.9Å; D53-K56 VanDerWaalsContact OD1-N 3.14Å; D53-K56 WeakPolarHBondContact OD2-CD 2.98Å; D53-K56 WeakPolarHBondContact OD2-CE 3.2Å; D53-K56 WeakPolarHBondContact OD2-CG 3.39Å; D53-K56 IonicContact OD2-NZ 2.79Å; D53-K56 PolarHBondContact OD2-NZ 2.82Å; N54-K56 PolarHBondContact O-N 3.05Å; K56-T58 PolarHBondContact O-N 3.19Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3.01Å
57N98.1Very high96.8Very high62 Ų6260.9 Ų60.933%0.33231%0.311SS..THydrogen-bonded Turntrans4739-171.7-61.9-39.3000113A4 F9 D53 N54A4-N57 PolarHBondContact N-O 3.06Å; F9-N57 HydrophobicContact CB-CB 3.9Å; F9-N57 WeakPolarHBondContact CB-OD1 3.24Å; F9-N57 HydrophobicContact CD1-CB 4.35Å; F9-N57 HydrophobicContact CG-CB 4.14Å; D53-N57 PolarHBondContact O-N 2.92Å; N54-N57 PolarHBondContact O-N 2.89Å; N54-N57 PolarHBondContact O-OD1 2.92Å
58T98.6Very high96.8Very high15 Ų1563.2 Ų63.29%0.09233%0.331CS..EExtended strand (participates in β ladder)trans-122.4131.1-169.4-60.20000111.9C2 R52 D53 K56 Y60C2-T58 WeakPolarHBondContact O-CA 3.21Å; R52-T58 CarbonylContact C-O 3.59Å; R52-T58 WeakPolarHBondContact CA-O 3.01Å; D53-T58 PolarHBondContact N-O 3.09Å; D53-T58 PolarHBondContact O-N 2.99Å; K56-T58 PolarHBondContact O-N 3.19Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3.01Å; T58-Y60 HydrophobicContact CG2-CD1 4.32Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.71Å; T58-Y60 HydrophobicContact CG2-CE2 3.67Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.5Å
59L98.8Very high96.7Very high0 Ų068.7 Ų68.70%036%0.357CS..EExtended strand (participates in β ladder)trans-96.5141.8170.8-171.571.7000110.4S1 C2 F9 M14 W16 I31 I50 R52 C76S1-L59 CarbonylContact C-O 3.59Å; S1-L59 WeakPolarHBondContact CA-O 3.33Å; C2-L59 HydrophobicContact CB-CB 4.4Å; C2-L59 PolarHBondContact N-O 3.11Å; C2-L59 PolarHBondContact O-N 3.25Å; F9-L59 HydrophobicContact CE2-CB 4.25Å; F9-L59 HydrophobicContact CZ-CB 4.17Å; M14-L59 HydrophobicContact CB-CD1 3.76Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.33Å; W16-L59 HydrophobicContact CD2-CD2 4.25Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.12Å; W16-L59 HydrophobicContact CZ2-CG 4.23Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; I31-L59 HydrophobicContact CG2-CD1 3.49Å; I31-L59 VanDerWaalsContact CG2-CD1 3.49Å; I50-L59 HydrophobicContact CG2-CD1 4.03Å; R52-L59 HydrophobicContact CB-CD1 4.21Å; L59-C76 HydrophobicContact CD2-CB 4.05Å
60Y98.7Very high96.6Very high76 Ų7664.9 Ų64.930%0.29834%0.337SS..EExtended strand (participates in β ladder)trans-123.5147.5179.5-59.3-86000110.9W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 2.8Å; W16-Y60 VanDerWaalsContact NE1-O 3.09Å; S51-Y60 PolarHBondContact N-O 2.8Å; S51-Y60 PolarHBondContact O-N 2.83Å; S51-Y60 WeakPolarHBondContact OG-CB 3.3Å; D53-Y60 HydrophobicContact CB-CE2 3.86Å; T58-Y60 HydrophobicContact CG2-CD1 4.32Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.71Å; T58-Y60 HydrophobicContact CG2-CE2 3.67Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.5Å
61L98.5Very high96.6Very high24 Ų2466.3 Ų66.313%0.12635%0.346CS..EExtended strand (participates in β ladder)trans-130.4106.3170.1-171.565.5000106.3W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.29Å; W16-L61 HydrophobicContact CB-CD2 4.25Å; W16-L61 HydrophobicContact CD2-CB 3.81Å; W16-L61 HydrophobicContact CD2-CD1 4.49Å; W16-L61 HydrophobicContact CD2-CD2 3.89Å; W16-L61 HydrophobicContact CD2-CG 4.3Å; W16-L61 HydrophobicContact CE3-CB 4.4Å; W16-L61 HydrophobicContact CE3-CD2 4.03Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.96Å; W16-L61 HydrophobicContact CG-CD2 3.98Å; W16-L61 HydrophobicContact CG-CG 4.27Å; W16-L61 HydrophobicContact CZ2-CB 3.9Å; I28-L61 HydrophobicContact CD1-CD2 3.95Å; I28-L61 HydrophobicContact CG2-CD1 4.38Å; F48-L61 HydrophobicContact CB-CD1 3.81Å; F48-L61 HydrophobicContact CD1-CD1 4.27Å; F48-L61 HydrophobicContact CD1-CD2 4.25Å; F48-L61 HydrophobicContact CD1-CG 4.17Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å; L61-M63 HydrophobicContact CD2-CE 3.59Å; L61-M63 HydrophobicContact CG-CE 4.3Å; L61-M63 HydrophobicContact CG-CG 4.49Å; L61-Y74 HydrophobicContact CD2-CD1 3.75Å; L61-Y74 HydrophobicContact CD2-CE1 4.15Å
62Q98.1Very high96.6Very high110 Ų11064 Ų6451%0.51433%0.331SS..EExtended strand (participates in β ladder)trans-86.7129.9171.6176.2178.4-14.700108.6F48 I49F48-Q62 WeakPolarHBondContact CA-O 3.46Å; I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 3.1Å; I49-Q62 PolarHBondContact O-N 3.02Å
63M95.7Very high96.6Very high60 Ų6065.6 Ų65.630%0.29634%0.341SS..EExtended strand (participates in β ladder)trans-111.8113.5-177.3-58.4-170.2168.300108.4F48 L61 V66 Y74 V96F48-M63 HydrophobicContact CD1-CB 4.3Å; F48-M63 HydrophobicContact CD1-CG 3.78Å; F48-M63 HydrophobicContact CE1-CB 4.26Å; F48-M63 HydrophobicContact CE1-CE 4.01Å; F48-M63 HydrophobicContact CE1-CG 3.72Å; F48-M63 HydrophobicContact CE1-SD 4.07Å; L61-M63 HydrophobicContact CD2-CE 3.59Å; L61-M63 HydrophobicContact CG-CE 4.3Å; L61-M63 HydrophobicContact CG-CG 4.49Å; M63-V66 HydrophobicContact CB-CG1 3.76Å; M63-V66 HydrophobicContact CG-CG1 4.4Å; M63-V66 HydrophobicContact SD-CG1 4.39Å; M63-Y74 HydrophobicContact CE-CD1 3.45Å; M63-Y74 VanDerWaalsContact CE-CD1 3.45Å; M63-Y74 HydrophobicContact CE-CD2 4.06Å; M63-Y74 HydrophobicContact CE-CE1 3.34Å; M63-Y74 HydrophobicContact CE-CE2 3.99Å; M63-Y74 HydrophobicContact CE-CG 3.81Å; M63-V96 HydrophobicContact CE-CG2 4.19Å; M63-V96 HydrophobicContact SD-CG1 4.17Å; M63-V96 HydrophobicContact SD-CG2 4.47Å
64S90.9Very high96.6Very high68 Ų6863.8 Ų63.848%0.47633%0.331SS..SBendtrans-113.9-45.1-171.2-59.10000113.6K47K47-S64 PolarHBondContact O-N 2.91Å
65K90.5Very high96.6Very high142 Ų14262.6 Ų62.662%0.61732%0.322SS*.SBendtrans-115.640.4-175.4-60.9-178.5-174.5169.60111.8
66V94.4Very high96.7Very high47 Ų4758.5 Ų58.529%0.28529%0.287SS..  trans-71.9147.9-178.8-690000111.7F48 M63 D70 V98F48-V66 HydrophobicContact CE1-CG1 3.79Å; F48-V66 HydrophobicContact CZ-CG1 4.18Å; M63-V66 HydrophobicContact CB-CG1 3.76Å; M63-V66 HydrophobicContact CG-CG1 4.4Å; M63-V66 HydrophobicContact SD-CG1 4.39Å; V66-D70 WeakPolarHBondContact CA-OD2 3.4Å; V66-D70 HydrophobicContact CB-CB 4.23Å; V66-D70 HydrophobicContact CG1-CB 4.27Å; V66-V98 HydrophobicContact CB-CG2 4.25Å; V66-V98 HydrophobicContact CG2-CG1 4.34Å; V66-V98 HydrophobicContact CG2-CG2 4.12Å
67R95Very high96.7Very high159 Ų15952.6 Ų52.660%0.626%0.262SS*.  trans-127.4172.3178.5-64.1177.5-176.9-178.6-2.2109.3E69 D70 V98R67-E69 HydrophobicContact CB-CG 3.68Å; R67-E69 PolarHBondContact O-N 3.09Å; R67-E69 VanDerWaalsContact O-N 3.16Å; R67-D70 PolarHBondContact N-OD2 2.9Å; R67-D70 WeakPolarHBondContact O-CB 3.19Å; R67-D70 PolarHBondContact O-N 2.99Å; R67-V98 WeakPolarHBondContact O-CB 3.24Å; R67-V98 WeakPolarHBondContact O-CG1 3.45Å
68S95.4Very high96.7Very high77 Ų7751.3 Ų51.354%0.53825%0.252SS..G310 helixtrans-55.2-34.617953.40000113.5D70 T71 V98S68-D70 PolarHBondContact O-N 2.78Å; S68-T71 VanDerWaalsContact O-CB 3.3Å; S68-T71 WeakPolarHBondContact O-CB 3.29Å; S68-T71 PolarHBondContact O-N 2.98Å; S68-T71 VanDerWaalsContact O-N 3.1Å; S68-T71 PolarHBondContact O-OG1 3.26Å; S68-V98 WeakPolarHBondContact CA-O 3.23Å
69E93.8Very high96.5Very high115 Ų11550.6 Ų50.654%0.53725%0.248SC..G310 helixtrans-60.7-18.6172.654176.8-156.100114.6K47 R67 T71K47-E69 IonicContact NZ-OE1 2.74Å; K47-E69 PolarHBondContact NZ-OE1 2.86Å; R67-E69 HydrophobicContact CB-CG 3.68Å; R67-E69 PolarHBondContact O-N 3.09Å; R67-E69 VanDerWaalsContact O-N 3.16Å; E69-T71 VanDerWaalsContact C-N 3.28Å
70D96Very high96Very high1 Ų154.9 Ų54.91%0.00527%0.265CS..G310 helixtrans-895.5177.3-56.8-57.1000112.3R18 K47 F48 V66 R67 S68 A72 Y74R18-D70 IonicContact CZ-OD1 2.75Å; R18-D70 IonicContact NH1-OD1 2.71Å; R18-D70 PolarHBondContact NH1-OD1 3.33Å; R18-D70 IonicContact NH2-OD1 3.91Å; K47-D70 WeakPolarHBondContact CD-OD2 3.35Å; K47-D70 IonicContact NZ-OD1 2.87Å; K47-D70 PolarHBondContact NZ-OD1 3.16Å; K47-D70 IonicContact NZ-OD2 2.83Å; K47-D70 PolarHBondContact NZ-OD2 2.75Å; F48-D70 HydrophobicContact CZ-CB 4.49Å; V66-D70 WeakPolarHBondContact CA-OD2 3.4Å; V66-D70 HydrophobicContact CB-CB 4.23Å; V66-D70 HydrophobicContact CG1-CB 4.27Å; R67-D70 PolarHBondContact N-OD2 2.9Å; R67-D70 WeakPolarHBondContact O-CB 3.19Å; R67-D70 PolarHBondContact O-N 2.99Å; S68-D70 PolarHBondContact O-N 2.78Å; D70-A72 PolarHBondContact O-N 3.13Å; D70-Y74 PolarHBondContact O-OH 3.05Å
71T97.8Very high95.2Very high33 Ų3356.8 Ų56.820%0.20227%0.272CS..  trans-62.5116.6170.2-66.40000110.3P21 S68 E69 V96 T97 V98P21-T71 WeakPolarHBondContact CD-O 3.41Å; S68-T71 VanDerWaalsContact O-CB 3.3Å; S68-T71 WeakPolarHBondContact O-CB 3.29Å; S68-T71 PolarHBondContact O-N 2.98Å; S68-T71 VanDerWaalsContact O-N 3.1Å; S68-T71 PolarHBondContact O-OG1 3.26Å; E69-T71 VanDerWaalsContact C-N 3.28Å; T71-V96 WeakPolarHBondContact CA-O 3.19Å; T71-T97 HydrophobicContact CG2-CG2 4.28Å; T71-V98 PolarHBondContact OG1-N 3.03Å; T71-V98 PolarHBondContact OG1-O 3.19Å
72A98.1Very high94.4Very high4 Ų457.6 Ų57.63%0.03329%0.287CS..EExtended strand (participates in β ladder)trans-163.7167.1-174.300000112R18 Q19 A20 D70 Y74 V96R18-A72 HydrophobicContact CB-CB 3.97Å; R18-A72 HydrophobicContact CG-CB 4.49Å; Q19-A72 WeakPolarHBondContact O-CA 3.21Å; Q19-A72 VanDerWaalsContact O-CB 3.31Å; Q19-A72 WeakPolarHBondContact O-CB 3.35Å; A20-A72 HydrophobicContact CB-CB 4.47Å; D70-A72 PolarHBondContact O-N 3.13Å; A72-Y74 HydrophobicContact CB-CD2 4.22Å; A72-Y74 HydrophobicContact CB-CE2 3.69Å; A72-Y74 VanDerWaalsContact O-CD2 3.31Å; A72-Y74 WeakPolarHBondContact O-CD2 3.48Å; A72-V96 PolarHBondContact N-O 3.44Å; A72-V96 VanDerWaalsContact N-O 3.08Å; A72-V96 PolarHBondContact O-N 2.96Å
73L98.5Very high93.6Very high58 Ų5862.4 Ų62.430%0.30431%0.306SS..EExtended strand (participates in β ladder)trans-78.6131.7157.5-81.8158.5000109R18 Q19 Y75 T94 T95R18-L73 CarbonylContact C-O 3.58Å; R18-L73 WeakPolarHBondContact CA-O 3.47Å; R18-L73 WeakPolarHBondContact CB-O 3.48Å; Q19-L73 HydrophobicContact CB-CB 4.44Å; Q19-L73 PolarHBondContact N-O 3.38Å; Q19-L73 PolarHBondContact O-N 3.13Å; L73-Y75 HydrophobicContact CB-CE2 3.63Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.19Å; L73-T94 CarbonylContact C-O 3.49Å; L73-T94 WeakPolarHBondContact CA-O 3.32Å; L73-T95 WeakPolarHBondContact CD2-OG1 3.41Å
74Y98.7Very high93.1Very high4 Ų468.6 Ų68.62%0.01633%0.328CS..EExtended strand (participates in β ladder)trans-114.1127.5179.3-72.2-101000110.3V17 R18 I28 F48 L61 M63 D70 A72 G93 T94 V96V17-Y74 CarbonylContact O-C 3.4Å; V17-Y74 WeakPolarHBondContact O-CA 3.39Å; R18-Y74 HydrophobicContact CB-CD1 3.89Å; R18-Y74 HydrophobicContact CB-CE1 3.86Å; R18-Y74 HydrophobicContact CB-CG 4.28Å; I28-Y74 HydrophobicContact CD1-CD1 3.63Å; I28-Y74 HydrophobicContact CD1-CE1 3.56Å; F48-Y74 HydrophobicContact CE1-CE1 4.04Å; F48-Y74 AromaticContact CZ-CE1 3.98Å; F48-Y74 HydrophobicContact CZ-CE1 3.98Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.39Å; L61-Y74 HydrophobicContact CD2-CD1 3.75Å; L61-Y74 HydrophobicContact CD2-CE1 4.15Å; M63-Y74 HydrophobicContact CE-CD1 3.45Å; M63-Y74 VanDerWaalsContact CE-CD1 3.45Å; M63-Y74 HydrophobicContact CE-CD2 4.06Å; M63-Y74 HydrophobicContact CE-CE1 3.34Å; M63-Y74 HydrophobicContact CE-CE2 3.99Å; M63-Y74 HydrophobicContact CE-CG 3.81Å; D70-Y74 PolarHBondContact O-OH 3.05Å; A72-Y74 HydrophobicContact CB-CD2 4.22Å; A72-Y74 HydrophobicContact CB-CE2 3.69Å; A72-Y74 VanDerWaalsContact O-CD2 3.31Å; A72-Y74 WeakPolarHBondContact O-CD2 3.48Å; Y74-G93 CarbonylContact O-C 3.59Å; Y74-G93 VanDerWaalsContact O-CA 3.24Å; Y74-G93 WeakPolarHBondContact O-CA 3.4Å; Y74-T94 PolarHBondContact N-O 3.04Å; Y74-T94 PolarHBondContact O-N 3.5Å; Y74-V96 HydrophobicContact CD2-CB 3.81Å; Y74-V96 HydrophobicContact CD2-CG2 3.7Å; Y74-V96 HydrophobicContact CE2-CB 3.73Å; Y74-V96 HydrophobicContact CE2-CG2 4.08Å; Y74-V96 HydrophobicContact CG-CG2 4.44Å
75Y98.8Very high92.9Very high37 Ų3773.9 Ų73.915%0.14534%0.337CS..EExtended strand (participates in β ladder)trans-119.2139.5-177.6-54.4-90.9000109.8W16 V17 Q19 L25 L73 W90W16-Y75 CarbonylContact C-O 3.56Å; W16-Y75 WeakPolarHBondContact CA-O 3.21Å; W16-Y75 VanDerWaalsContact CE3-O 3.23Å; V17-Y75 PolarHBondContact N-O 3.41Å; V17-Y75 PolarHBondContact O-N 3.11Å; Q19-Y75 HydrophobicContact CB-CE2 4.07Å; L25-Y75 HydrophobicContact CD2-CD2 4.28Å; L25-Y75 HydrophobicContact CD2-CE2 4.18Å; L73-Y75 HydrophobicContact CB-CE2 3.63Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.19Å; Y75-W90 HydrophobicContact CG-CE3 4.38Å
76C98.3Very high93Very high10 Ų1072.6 Ų72.67%0.06833%0.329CS..EExtended strand (participates in β ladder)trans-91.3147.5158.754.60000109.1C2 S15 W16 L59 G91C2-C76 HydrophobicContact CB-CB 3.38Å; C2-C76 WeakPolarHBondContact CB-SG 3.47Å; C2-C76 WeakPolarHBondContact SG-CB 3.42Å; C2-C76 CovalentContact SG-SG 2.02Å; C2-C76 PolarHBondContact SG-SG 3.14Å; S15-C76 CarbonylContact O-C 3.53Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.2Å; W16-C76 HydrophobicContact CE3-CB 4.31Å; W16-C76 HydrophobicContact CH2-CB 4.17Å; W16-C76 HydrophobicContact CZ2-CB 4.39Å; W16-C76 HydrophobicContact CZ3-CB 4.13Å; L59-C76 HydrophobicContact CD2-CB 4.05Å; C76-G91 PolarHBondContact O-N 3.2Å
77A98.3Very high93Very high2 Ų272.6 Ų72.62%0.01733%0.326CS..EExtended strand (participates in β ladder)trans-142147.7175.400000111.3M14 S15 F87 V89 W90M14-A77 WeakPolarHBondContact CA-O 3.43Å; S15-A77 PolarHBondContact N-O 2.79Å; S15-A77 PolarHBondContact O-N 3.38Å; A77-F87 HydrophobicContact CB-CB 4.15Å; A77-F87 HydrophobicContact CB-CD1 4.08Å; A77-F87 HydrophobicContact CB-CG 4.05Å; A77-V89 CarbonylContact C-O 3.39Å; A77-V89 WeakPolarHBondContact CA-O 3.26Å; A77-W90 HydrophobicContact CB-CD2 3.95Å; A77-W90 HydrophobicContact CB-CE3 3.93Å; A77-W90 HydrophobicContact CB-CG 4.47Å; A77-W90 HydrophobicContact CB-CZ3 4.22Å
78R97.4Very high93Very high35 Ų3567.7 Ų67.713%0.13231%0.311CS..EExtended strand (participates in β ladder)trans-81137.7168.1-176.4177.476.1177.41.5109.2F7 Y12 M14 F87 D88 V89F7-R78 HydrophobicContact CE2-CG 4.23Å; F7-R78 HydrophobicContact CZ-CB 4.32Å; F7-R78 HydrophobicContact CZ-CG 4.45Å; Y12-R78 HydrophobicContact CD1-CG 4.2Å; Y12-R78 HydrophobicContact CG-CG 3.96Å; M14-R78 HydrophobicContact CE-CB 4.39Å; M14-R78 HydrophobicContact SD-CB 4.05Å; M14-R78 HydrophobicContact SD-CG 4.15Å; R78-F87 WeakPolarHBondContact O-CA 3.22Å; R78-D88 IonicContact CZ-OD1 3.5Å; R78-D88 IonicContact CZ-OD2 3.39Å; R78-D88 IonicContact NE-OD1 2.81Å; R78-D88 PolarHBondContact NE-OD1 3.01Å; R78-D88 IonicContact NE-OD2 3.4Å; R78-D88 PolarHBondContact NE-OD2 2.73Å; R78-D88 IonicContact NH2-OD1 3.39Å; R78-D88 PolarHBondContact NH2-OD1 3.49Å; R78-D88 IonicContact NH2-OD2 2.64Å; R78-D88 PolarHBondContact NH2-OD2 2.59Å; R78-V89 HydrophobicContact CB-CB 3.94Å; R78-V89 HydrophobicContact CB-CG2 4.49Å; R78-V89 PolarHBondContact N-O 2.95Å
79V95Very high93Very high1 Ų166.6 Ų66.61%0.00630%0.301CS..EExtended strand (participates in β ladder)trans-101.3122.7171.3-160.40000108.8W13 S15 Y81 F87W13-V79 HydrophobicContact CB-CB 3.85Å; W13-V79 HydrophobicContact CB-CG2 4.06Å; W13-V79 PolarHBondContact O-N 3.19Å; S15-V79 WeakPolarHBondContact OG-CG2 3.49Å; V79-Y81 HydrophobicContact CB-CD2 4.48Å; V79-Y81 HydrophobicContact CB-CE2 4.03Å; V79-Y81 HydrophobicContact CG1-CD2 4.09Å; V79-Y81 HydrophobicContact CG1-CE2 3.58Å; V79-F87 HydrophobicContact CB-CD1 4.38Å; V79-F87 HydrophobicContact CB-CE1 4.32Å; V79-F87 HydrophobicContact CG1-CD1 4.35Å; V79-F87 HydrophobicContact CG1-CE1 4.14Å; V79-F87 HydrophobicContact CG2-CD1 3.96Å; V79-F87 HydrophobicContact CG2-CE1 3.61Å
80Y88.8Confident93.2Very high90 Ų9066 Ų6635%0.35329%0.294SS..EExtended strand (participates in β ladder)trans-101.2115.8174-173.7-95.6000109.7Y12 W85 Y86Y12-Y80 AromaticContact CE1-CD2 3.91Å; Y12-Y80 HydrophobicContact CE1-CD2 3.91Å; Y12-Y80 HydrophobicContact CE1-CE2 4.28Å; Y80-W85 WeakPolarHBondContact O-CA 3.05Å; Y80-Y86 AromaticContact CD1-CE1 3.8Å; Y80-Y86 HydrophobicContact CD1-CE1 3.8Å; Y80-Y86 AromaticContact CD1-CZ 3.78Å; Y80-Y86 PolarHBondContact N-O 2.79Å; Y80-Y86 PolarHBondContact O-N 2.75Å
81Y82.4Confident93.3Very high115 Ų11567.2 Ų67.245%0.45131%0.307SS..EExtended strand (participates in β ladder)trans-98.985.5174.4-73-80.8000109.8W13 E30 V79 W85W13-Y81 HydrophobicContact CB-CD2 4.31Å; W13-Y81 HydrophobicContact CB-CE2 3.84Å; W13-Y81 AromaticContact CD1-CD2 3.79Å; W13-Y81 AromaticContact CD1-CE2 3.77Å; W13-Y81 AromaticContact CD2-CE2 3.77Å; W13-Y81 HydrophobicContact CD2-CE2 3.77Å; W13-Y81 HydrophobicContact CE3-CE2 4.36Å; W13-Y81 HydrophobicContact CG-CD2 4Å; W13-Y81 AromaticContact CG-CE2 3.55Å; W13-Y81 HydrophobicContact CG-CE2 3.55Å; E30-Y81 PolarHBondContact OE1-OH 2.62Å; E30-Y81 VanDerWaalsContact OE1-OH 3.09Å; E30-Y81 PolarHBondContact OE2-OH 2.83Å; E30-Y81 VanDerWaalsContact OE2-OH 3.06Å; V79-Y81 HydrophobicContact CB-CD2 4.48Å; V79-Y81 HydrophobicContact CB-CE2 4.03Å; V79-Y81 HydrophobicContact CG1-CD2 4.09Å; V79-Y81 HydrophobicContact CG1-CE2 3.58Å; Y81-W85 HydrophobicContact CD1-CB 3.75Å; Y81-W85 HydrophobicContact CE1-CB 3.7Å; Y81-W85 HydrophobicContact CE1-CG 4.45Å
82G80.9Confident93.3Very high41 Ų4170.7 Ų70.742%0.42334%0.339SS..SBendtrans-98.3-137.2168.300000110.9Y84G82-Y84 PolarHBondContact N-O 2.99Å; G82-Y84 VanDerWaalsContact N-O 3.12Å; G82-Y84 PolarHBondContact O-N 3.26Å
83F80.6Confident93.3Very high212 Ų21272 Ų7293%0.9335%0.353SS*.SBendtrans-63.2-24.9167.8-72.6-77.7000113
84Y85.1Confident93.3Very high189 Ų18973.1 Ų73.174%0.74136%0.362SS*.SBendtrans-130.2159.7171.4-61.7-78.6000109.3G82G82-Y84 PolarHBondContact N-O 2.99Å; G82-Y84 VanDerWaalsContact N-O 3.12Å; G82-Y84 PolarHBondContact O-N 3.26Å
85W86.6Confident93.2Very high179 Ų17977.1 Ų77.168%0.67839%0.387SS*.EExtended strand (participates in β ladder)trans-98.7133.7171.268.3-90.4000110Y80 Y81Y80-W85 WeakPolarHBondContact O-CA 3.05Å; Y81-W85 HydrophobicContact CD1-CB 3.75Å; Y81-W85 HydrophobicContact CE1-CB 3.7Å; Y81-W85 HydrophobicContact CE1-CG 4.45Å
86Y92.5Very high93.2Very high115 Ų11577.2 Ų77.245%0.45139%0.392SS..EExtended strand (participates in β ladder)trans-159.6166.5175.858-82.8000111.4Y80 D88Y80-Y86 AromaticContact CD1-CE1 3.8Å; Y80-Y86 HydrophobicContact CD1-CE1 3.8Å; Y80-Y86 AromaticContact CD1-CZ 3.78Å; Y80-Y86 PolarHBondContact N-O 2.79Å; Y80-Y86 PolarHBondContact O-N 2.75Å; Y86-D88 HydrophobicContact CD2-CB 3.97Å; Y86-D88 HydrophobicContact CE2-CB 3.7Å
87F96.1Very high93.1Very high48 Ų4881.9 Ų81.921%0.21142%0.42CS..EExtended strand (participates in β ladder)trans-96.9116.5173.8-56.1-45.1000110.4S15 V17 W27 A77 R78 V79 W90S15-F87 WeakPolarHBondContact OG-CE1 3.45Å; V17-F87 HydrophobicContact CG2-CE2 4.09Å; V17-F87 HydrophobicContact CG2-CZ 4.45Å; W27-F87 AromaticContact CD1-CZ 3.56Å; W27-F87 AromaticContact NE1-CZ 3.91Å; A77-F87 HydrophobicContact CB-CB 4.15Å; A77-F87 HydrophobicContact CB-CD1 4.08Å; A77-F87 HydrophobicContact CB-CG 4.05Å; R78-F87 WeakPolarHBondContact O-CA 3.22Å; V79-F87 HydrophobicContact CB-CD1 4.38Å; V79-F87 HydrophobicContact CB-CE1 4.32Å; V79-F87 HydrophobicContact CG1-CD1 4.35Å; V79-F87 HydrophobicContact CG1-CE1 4.14Å; V79-F87 HydrophobicContact CG2-CD1 3.96Å; V79-F87 HydrophobicContact CG2-CE1 3.61Å; F87-W90 HydrophobicContact CB-CH2 4.45Å; F87-W90 HydrophobicContact CB-CZ2 3.5Å; F87-W90 AromaticContact CD2-CH2 3.69Å; F87-W90 HydrophobicContact CD2-CH2 3.69Å; F87-W90 AromaticContact CD2-CZ2 3.41Å; F87-W90 HydrophobicContact CD2-CZ2 3.41Å; F87-W90 VanDerWaalsContact CD2-CZ2 3.41Å; F87-W90 HydrophobicContact CE2-CH2 4.35Å; F87-W90 HydrophobicContact CE2-CZ2 4.45Å; F87-W90 HydrophobicContact CG-CH2 4.36Å; F87-W90 AromaticContact CG-CZ2 3.82Å; F87-W90 HydrophobicContact CG-CZ2 3.82Å; F87-W90 PolarHBondContact O-NE1 3.16Å
88D94.1Very high93Very high55 Ų5583.1 Ų83.129%0.29443%0.427SS..EExtended strand (participates in β ladder)trans-111.3-22.1-174.860.8-4.4000114.1R78 Y86R78-D88 IonicContact CZ-OD1 3.5Å; R78-D88 IonicContact CZ-OD2 3.39Å; R78-D88 IonicContact NE-OD1 2.81Å; R78-D88 PolarHBondContact NE-OD1 3.01Å; R78-D88 IonicContact NE-OD2 3.4Å; R78-D88 PolarHBondContact NE-OD2 2.73Å; R78-D88 IonicContact NH2-OD1 3.39Å; R78-D88 PolarHBondContact NH2-OD1 3.49Å; R78-D88 IonicContact NH2-OD2 2.64Å; R78-D88 PolarHBondContact NH2-OD2 2.59Å; Y86-D88 HydrophobicContact CD2-CB 3.97Å; Y86-D88 HydrophobicContact CE2-CB 3.7Å
89V96.2Very high92.7Very high55 Ų5586.3 Ų86.333%0.33346%0.455SS..EExtended strand (participates in β ladder)trans-125.5126174.8-176.90000109.2F7 A77 R78F7-V89 HydrophobicContact CE1-CG1 4.22Å; A77-V89 CarbonylContact C-O 3.39Å; A77-V89 WeakPolarHBondContact CA-O 3.26Å; R78-V89 HydrophobicContact CB-CB 3.94Å; R78-V89 HydrophobicContact CB-CG2 4.49Å; R78-V89 PolarHBondContact N-O 2.95Å
90W97.9Very high92Very high102 Ų10294.7 Ų94.739%0.38651%0.514SS..EExtended strand (participates in β ladder)trans-121141.1-178.7-68.980.2000111V17 L25 Y75 A77 F87V17-W90 HydrophobicContact CB-CH2 4.28Å; V17-W90 HydrophobicContact CB-CZ3 3.87Å; V17-W90 HydrophobicContact CG1-CH2 4.15Å; V17-W90 HydrophobicContact CG1-CZ3 4.02Å; V17-W90 HydrophobicContact CG2-CH2 3.94Å; V17-W90 HydrophobicContact CG2-CZ3 3.87Å; L25-W90 HydrophobicContact CD1-CH2 3.97Å; L25-W90 HydrophobicContact CD1-CZ3 4.48Å; Y75-W90 HydrophobicContact CG-CE3 4.38Å; A77-W90 HydrophobicContact CB-CD2 3.95Å; A77-W90 HydrophobicContact CB-CE3 3.93Å; A77-W90 HydrophobicContact CB-CG 4.47Å; A77-W90 HydrophobicContact CB-CZ3 4.22Å; F87-W90 HydrophobicContact CB-CH2 4.45Å; F87-W90 HydrophobicContact CB-CZ2 3.5Å; F87-W90 AromaticContact CD2-CH2 3.69Å; F87-W90 HydrophobicContact CD2-CH2 3.69Å; F87-W90 AromaticContact CD2-CZ2 3.41Å; F87-W90 HydrophobicContact CD2-CZ2 3.41Å; F87-W90 VanDerWaalsContact CD2-CZ2 3.41Å; F87-W90 HydrophobicContact CE2-CH2 4.35Å; F87-W90 HydrophobicContact CE2-CZ2 4.45Å; F87-W90 HydrophobicContact CG-CH2 4.36Å; F87-W90 AromaticContact CG-CZ2 3.82Å; F87-W90 HydrophobicContact CG-CZ2 3.82Å; F87-W90 PolarHBondContact O-NE1 3.16Å
91G97.8Very high92.1Very high26 Ų2695 Ų9527%0.26852%0.522SS..  trans-71.7160.2164.200000111.3C76 G93C76-G91 PolarHBondContact O-N 3.2Å; G91-G93 PolarHBondContact O-N 3Å; G91-G93 VanDerWaalsContact O-N 3.11Å
92A97.1Very high92.7Very high107 Ų10793.9 Ų93.988%0.88453%0.525SS*.  trans-63.3-17.4179.200000114
93G97.6Very high93.3Very high31 Ų3196.8 Ų96.832%0.3253%0.531SS..  trans89.3156.5-175.800000112.8Y74 G91Y74-G93 CarbonylContact O-C 3.59Å; Y74-G93 VanDerWaalsContact O-CA 3.24Å; Y74-G93 WeakPolarHBondContact O-CA 3.4Å; G91-G93 PolarHBondContact O-N 3Å; G91-G93 VanDerWaalsContact O-N 3.11Å
94T98.3Very high94.1Very high81 Ų8190.1 Ų90.150%0.49751%0.508SS..EExtended strand (participates in β ladder)trans-137.9134.5172.5-171.60000110.3L73 Y74L73-T94 CarbonylContact C-O 3.49Å; L73-T94 WeakPolarHBondContact CA-O 3.32Å; Y74-T94 PolarHBondContact N-O 3.04Å; Y74-T94 PolarHBondContact O-N 3.5Å
95T98.2Very high94.6Very high89 Ų8983.9 Ų83.955%0.54649%0.493SS..EExtended strand (participates in β ladder)trans-79.6125177.5-55.80000109.2L73L73-T95 WeakPolarHBondContact CD2-OG1 3.41Å
96V97.8Very high95.2Very high39 Ų3977.5 Ų77.524%0.23648%0.481CS..EExtended strand (participates in β ladder)trans-113.1119.2168.2-178.80000107.5M63 T71 A72 Y74 V98M63-V96 HydrophobicContact CE-CG2 4.19Å; M63-V96 HydrophobicContact SD-CG1 4.17Å; M63-V96 HydrophobicContact SD-CG2 4.47Å; T71-V96 WeakPolarHBondContact CA-O 3.19Å; A72-V96 PolarHBondContact N-O 3.44Å; A72-V96 VanDerWaalsContact N-O 3.08Å; A72-V96 PolarHBondContact O-N 2.96Å; Y74-V96 HydrophobicContact CD2-CB 3.81Å; Y74-V96 HydrophobicContact CD2-CG2 3.7Å; Y74-V96 HydrophobicContact CE2-CB 3.73Å; Y74-V96 HydrophobicContact CE2-CG2 4.08Å; Y74-V96 HydrophobicContact CG-CG2 4.44Å; V96-V98 HydrophobicContact CG1-CG2 4.26Å
97T97.3Very high95.3Very high107 Ų10774.9 Ų74.966%0.65648%0.483SS*.  trans-105.9126.6175.7-55.60000109T71T71-T97 HydrophobicContact CG2-CG2 4.28Å
98V95.4Very high95.3Very high28 Ų2876.9 Ų76.917%0.1750%0.504CS..  trans-116117.8176.7-174.30000107.8V66 R67 S68 T71 V96V66-V98 HydrophobicContact CB-CG2 4.25Å; V66-V98 HydrophobicContact CG2-CG1 4.34Å; V66-V98 HydrophobicContact CG2-CG2 4.12Å; R67-V98 WeakPolarHBondContact O-CB 3.24Å; R67-V98 WeakPolarHBondContact O-CG1 3.45Å; S68-V98 WeakPolarHBondContact CA-O 3.23Å; T71-V98 PolarHBondContact OG1-N 3.03Å; T71-V98 PolarHBondContact OG1-O 3.19Å; V96-V98 HydrophobicContact CG1-CG2 4.26Å
99S91.1Very high95.4Very high103 Ų10378.8 Ų78.872%0.7252%0.521SS*.  trans-104.7153.8172.9570000110.4
100S79.9Confident95.3Very high177 Ų17780.9 Ų80.9100%1.23854%0.538SS*.  trans-70.80171.656.20000112.6

Retrieved 100 of 100 residues in 40.6 ms (Link to these results)

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