A0AA82N833_SCHMA Loading...

Egg protein CP391S-like protein AlphaSync

AlphaFold DB , UniProt , Accession A0AA82N833, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 294 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
1M91.6Very high95.6Very high112 Ų11282.6 Ų82.655%0.55240%0.404SS*.  0130.50-178.9177.966.500108.6I3 V161 E162 Y163M1-I3 HydrophobicContact CE-CD1 4.17Å; M1-V161 HydrophobicContact CG-CG1 3.72Å; M1-V161 HydrophobicContact SD-CG1 3.85Å; M1-E162 CarbonylContact C-O 3.58Å; M1-E162 WeakPolarHBondContact CA-O 3.37Å; M1-Y163 HydrophobicContact CB-CD1 4.12Å; M1-Y163 HydrophobicContact CB-CE1 4.25Å; M1-Y163 HydrophobicContact CG-CD1 4.22Å; M1-Y163 HydrophobicContact CG-CE1 4.04Å; M1-Y163 HydrophobicContact SD-CD1 4.5Å; M1-Y163 HydrophobicContact SD-CE1 3.75Å
2R93Very high95.7Very high145 Ų14580.9 Ų80.955%0.54740%0.404SS..EExtended strand (participates in β ladder)trans-115.6146.7173.5-175.3-176-172.6-1710.1108.5Q4 V161 E162R2-Q4 HydrophobicContact CG-CG 4.49Å; R2-V161 CarbonylContact O-C 3.56Å; R2-V161 WeakPolarHBondContact O-CA 3.38Å; R2-E162 HydrophobicContact CB-CB 4.34Å; R2-E162 PolarHBondContact N-O 3.41Å; R2-E162 IonicContact NH1-OE2 2.76Å; R2-E162 PolarHBondContact O-N 2.82Å
3I96.5Very high95.7Very high52 Ų5278 Ų7827%0.26740%0.396SS..EExtended strand (participates in β ladder)trans-129.4130.9174.8-55.9-175.3000108M1 W154 T159 L160 V161M1-I3 HydrophobicContact CE-CD1 4.17Å; I3-W154 HydrophobicContact CD1-CB 4.21Å; I3-W154 VanDerWaalsContact CD1-CD1 3.49Å; I3-W154 HydrophobicContact CD1-CD2 4.38Å; I3-W154 HydrophobicContact CD1-CG 3.82Å; I3-W154 HydrophobicContact CG2-CB 4.29Å; I3-W154 HydrophobicContact CG2-CD2 4.27Å; I3-W154 HydrophobicContact CG2-CE3 4.39Å; I3-W154 HydrophobicContact CG2-CG 4.27Å; I3-T159 HydrophobicContact CG2-CG2 3.76Å; I3-L160 WeakPolarHBondContact CA-O 3.49Å; I3-V161 HydrophobicContact CG1-CG1 4.21Å; I3-V161 HydrophobicContact CG1-CG2 4.14Å; I3-V161 HydrophobicContact CG2-CG2 4.34Å
4Q97Very high95.7Very high48 Ų4882.8 Ų82.822%0.22442%0.416CS..EExtended strand (participates in β ladder)trans-132131.7176.6-71.3177-114.200109.3R2 Q7 T159 L160R2-Q4 HydrophobicContact CG-CG 4.49Å; Q4-Q7 HydrophobicContact CB-CG 3.72Å; Q4-T159 CarbonylContact O-C 3.49Å; Q4-T159 WeakPolarHBondContact O-CA 3.4Å; Q4-T159 WeakPolarHBondContact O-CG2 3.4Å; Q4-L160 PolarHBondContact N-O 3.32Å; Q4-L160 PolarHBondContact O-N 2.9Å
5R96.4Very high95.8Very high133 Ų13383.7 Ų83.750%0.50241%0.413SS..  trans-95.8163.6178.2-77.2-167.654.8-149.5-23.8112Q7 T159R5-Q7 PolarHBondContact O-N 3.27Å; R5-Q7 VanDerWaalsContact O-N 3.14Å; R5-Q7 PolarHBondContact O-NE2 2.68Å; R5-T159 HydrophobicContact CG-CG2 4.11Å
6D95.6Very high95.9Very high115 Ų11579.1 Ų79.162%0.61539%0.389SS*.SBendtrans55.637167.8-38.4-47.1000112G158D6-G158 PolarHBondContact N-O 3.39Å
7Q97.5Very high95.8Very high59 Ų5983.9 Ų83.928%0.27641%0.408SS..PPolyproline II helixtrans-89.4146.5179.9-59.1-58.9-85.800111.2Q4 R5 Y116 G158 L160Q4-Q7 HydrophobicContact CB-CG 3.72Å; R5-Q7 PolarHBondContact O-N 3.27Å; R5-Q7 VanDerWaalsContact O-N 3.14Å; R5-Q7 PolarHBondContact O-NE2 2.68Å; Q7-Y116 HydrophobicContact CB-CE2 4.25Å; Q7-Y116 WeakPolarHBondContact O-CE2 3.33Å; Q7-Y116 PolarHBondContact O-OH 2.96Å; Q7-G158 PolarHBondContact N-O 3.4Å; Q7-L160 HydrophobicContact CB-CB 4.29Å; Q7-L160 HydrophobicContact CG-CB 3.97Å
8P96.2Very high95.9Very high107 Ų10784.2 Ų84.270%0.69541%0.411SS*.PPolyproline II helixtrans-66.3161.4170.631.2-36.3000111.3P10 Y116P8-P10 WeakPolarHBondContact O-CD 3.41Å; P8-Y116 WeakPolarHBondContact O-CE2 3.46Å
9Q95.5Very high95.9Very high69 Ų6982.4 Ų82.432%0.32240%0.4SS..PPolyproline II helixtrans-61.6123.4175-167-174.638.900109.7V11 S13 Y116 D118Q9-V11 VanDerWaalsContact C-N 3.27Å; Q9-V11 WeakPolarHBondContact CG-O 3.44Å; Q9-V11 PolarHBondContact O-N 2.97Å; Q9-V11 PolarHBondContact OE1-O 2.92Å; Q9-S13 PolarHBondContact NE2-OG 3.44Å; Q9-Y116 HydrophobicContact CB-CE1 3.91Å; Q9-Y116 HydrophobicContact CG-CD1 4.22Å; Q9-Y116 HydrophobicContact CG-CE1 3.87Å; Q9-Y116 PolarHBondContact N-OH 3.07Å; Q9-D118 WeakPolarHBondContact CG-OD1 3.45Å; Q9-D118 PolarHBondContact NE2-OD1 3.26Å
10P96Very high95.9Very high63 Ų6378.3 Ų78.341%0.40938%0.38SS..SBendtrans-72.5-21.2-174.928-35.4000113.2P8 L106 Y116P8-P10 WeakPolarHBondContact O-CD 3.41Å; P10-L106 HydrophobicContact CB-CD1 4.11Å; P10-L106 HydrophobicContact CG-CD1 3.82Å; P10-Y116 VanDerWaalsContact CD-CG 3.5Å; P10-Y116 HydrophobicContact CG-CD1 4.49Å; P10-Y116 HydrophobicContact CG-CD2 4.49Å; P10-Y116 HydrophobicContact CG-CG 4.09Å
11V96.5Very high95.7Very high6 Ų682.7 Ų82.74%0.03639%0.394CS..SBendtrans-147.2118.5-175.5-176.80000108.4Q9 R15 F16 L78 L83 L106Q9-V11 VanDerWaalsContact C-N 3.27Å; Q9-V11 WeakPolarHBondContact CG-O 3.44Å; Q9-V11 PolarHBondContact O-N 2.97Å; Q9-V11 PolarHBondContact OE1-O 2.92Å; V11-R15 HydrophobicContact CG1-CB 4.2Å; V11-R15 HydrophobicContact CG1-CG 4.48Å; V11-F16 HydrophobicContact CB-CE2 4.14Å; V11-F16 HydrophobicContact CB-CZ 4.2Å; V11-F16 HydrophobicContact CG1-CE2 3.72Å; V11-F16 HydrophobicContact CG1-CZ 3.93Å; V11-L78 HydrophobicContact CG1-CD2 3.94Å; V11-L83 HydrophobicContact CG1-CD2 4.27Å; V11-L83 HydrophobicContact CG2-CD2 3.77Å; V11-L106 HydrophobicContact CG2-CD1 3.57Å; V11-L106 HydrophobicContact CG2-CD2 3.88Å; V11-L106 HydrophobicContact CG2-CG 4.39Å
12P96.4Very high95.6Very high62 Ų6286 Ų8640%0.40341%0.406SS..  trans-58.3138.7179.3-26.635000113.3E14 R15P12-E14 WeakPolarHBondContact CB-OE2 3.41Å; P12-E14 PolarHBondContact O-N 2.95Å; P12-E14 VanDerWaalsContact O-N 3.14Å; P12-R15 WeakPolarHBondContact O-CB 3.26Å; P12-R15 WeakPolarHBondContact O-CG 3.28Å; P12-R15 PolarHBondContact O-N 3.11Å; P12-R15 VanDerWaalsContact O-N 3.07Å
13S95.9Very high95.7Very high43 Ų4384 Ų8430%0.30140%0.398SS..G310 helixtrans-58.2-29-175.3-62.90000113.6Q9 R15 F16 Q87Q9-S13 PolarHBondContact NE2-OG 3.44Å; S13-R15 PolarHBondContact O-N 3.3Å; S13-F16 PolarHBondContact O-N 3.49Å; S13-F16 VanDerWaalsContact O-N 3.13Å; S13-Q87 PolarHBondContact OG-NE2 3.14Å; S13-Q87 PolarHBondContact OG-OE1 3.41Å
14E96.1Very high95.6Very high145 Ų14583.2 Ų83.268%0.67840%0.396SS*.G310 helixtrans-67.1-7179.5-51.775.1-165.100113.3P12 K17P12-E14 WeakPolarHBondContact CB-OE2 3.41Å; P12-E14 PolarHBondContact O-N 2.95Å; P12-E14 VanDerWaalsContact O-N 3.14Å; E14-K17 WeakPolarHBondContact O-CE 3.4Å; E14-K17 WeakPolarHBondContact O-CG 3.37Å
15R97.3Very high95.6Very high97 Ų9784.1 Ų84.137%0.36640%0.402SS..G310 helixtrans-84.1-23.2174.9-58.7-170.766.3-167.82.8113.3V11 P12 S13 K17 L78 E80V11-R15 HydrophobicContact CG1-CB 4.2Å; V11-R15 HydrophobicContact CG1-CG 4.48Å; P12-R15 WeakPolarHBondContact O-CB 3.26Å; P12-R15 WeakPolarHBondContact O-CG 3.28Å; P12-R15 PolarHBondContact O-N 3.11Å; P12-R15 VanDerWaalsContact O-N 3.07Å; S13-R15 PolarHBondContact O-N 3.3Å; R15-K17 PolarHBondContact O-N 3.2Å; R15-L78 HydrophobicContact CB-CD2 3.83Å; R15-E80 IonicContact CZ-OE1 3.85Å; R15-E80 IonicContact CZ-OE2 2.67Å; R15-E80 IonicContact NE-OE1 3.19Å; R15-E80 IonicContact NH2-OE1 3.28Å; R15-E80 PolarHBondContact NH2-OE1 3.13Å; R15-E80 IonicContact NH2-OE2 3.97Å; R15-E80 PolarHBondContact NH2-OE2 3.11Å
16F97.4Very high95.5Very high9 Ų978.4 Ų78.44%0.03938%0.381CS..  trans-82.878.1-179.4-60.6-95.8000110.3V11 S13 W76 F77 L78 Q87 T104 L106V11-F16 HydrophobicContact CB-CE2 4.14Å; V11-F16 HydrophobicContact CB-CZ 4.2Å; V11-F16 HydrophobicContact CG1-CE2 3.72Å; V11-F16 HydrophobicContact CG1-CZ 3.93Å; S13-F16 PolarHBondContact O-N 3.49Å; S13-F16 VanDerWaalsContact O-N 3.13Å; F16-W76 HydrophobicContact CB-CB 3.91Å; F16-F77 CarbonylContact C-O 3.57Å; F16-L78 HydrophobicContact CD1-CD2 3.75Å; F16-L78 HydrophobicContact CD1-CG 4.14Å; F16-L78 HydrophobicContact CD2-CD2 4.09Å; F16-L78 HydrophobicContact CE1-CD2 3.65Å; F16-L78 HydrophobicContact CE1-CG 4.15Å; F16-L78 HydrophobicContact CE2-CD2 4Å; F16-L78 HydrophobicContact CG-CD2 3.97Å; F16-L78 HydrophobicContact CZ-CD2 3.78Å; F16-Q87 HydrophobicContact CB-CB 4.38Å; F16-Q87 HydrophobicContact CD1-CB 3.8Å; F16-Q87 HydrophobicContact CD2-CB 4.1Å; F16-Q87 HydrophobicContact CE1-CB 4.04Å; F16-Q87 HydrophobicContact CE2-CB 4.34Å; F16-Q87 HydrophobicContact CG-CB 3.83Å; F16-Q87 HydrophobicContact CZ-CB 4.32Å; F16-T104 HydrophobicContact CE1-CG2 4.05Å; F16-T104 HydrophobicContact CE2-CG2 4.27Å; F16-T104 HydrophobicContact CZ-CG2 3.49Å; F16-T104 VanDerWaalsContact CZ-CG2 3.49Å; F16-L106 HydrophobicContact CE1-CD2 4.42Å; F16-L106 HydrophobicContact CZ-CD2 4.08Å
17K94.5Very high95.5Very high162 Ų16279.3 Ų79.370%0.70438%0.377SS*.  trans-93-14.4-165.5-67.9177-176.5179.90115.4E14 R15 F77E14-K17 WeakPolarHBondContact O-CE 3.4Å; E14-K17 WeakPolarHBondContact O-CG 3.37Å; R15-K17 PolarHBondContact O-N 3.2Å; K17-F77 PolarHBondContact N-O 2.96Å
18I96.3Very high95.5Very high89 Ų8977.5 Ų77.546%0.45637%0.37SS..EExtended strand (participates in β ladder)trans-107.4119.1-173.6-45.5176.5000109.2W76 F77I18-W76 CarbonylContact O-C 3.5Å; I18-W76 WeakPolarHBondContact O-CA 3.48Å; I18-F77 HydrophobicContact CB-CD1 3.72Å; I18-F77 HydrophobicContact CB-CE1 3.55Å; I18-F77 HydrophobicContact CB-CE2 4.41Å; I18-F77 HydrophobicContact CB-CG 4.24Å; I18-F77 HydrophobicContact CB-CZ 3.92Å; I18-F77 HydrophobicContact CD1-CD2 4.46Å; I18-F77 HydrophobicContact CD1-CE1 4.4Å; I18-F77 HydrophobicContact CD1-CE2 3.88Å; I18-F77 HydrophobicContact CD1-CZ 3.85Å; I18-F77 HydrophobicContact CG1-CZ 4.49Å; I18-F77 HydrophobicContact CG2-CD1 3.94Å; I18-F77 HydrophobicContact CG2-CE1 3.28Å; I18-F77 HydrophobicContact CG2-CZ 3.69Å; I18-F77 PolarHBondContact N-O 2.79Å; I18-F77 VanDerWaalsContact N-O 3.12Å; I18-F77 VanDerWaalsContact O-CD1 3.3Å; I18-F77 WeakPolarHBondContact O-CD1 3.33Å; I18-F77 PolarHBondContact O-N 2.7Å
19K96.4Very high95.4Very high49 Ų4977.4 Ų77.421%0.21336%0.361CS..EExtended strand (participates in β ladder)trans-78.6136.2-179.6-173.6161.6-176.4162.10111.7Y21 E74 W76K19-Y21 HydrophobicContact CB-CD2 4.33Å; K19-Y21 HydrophobicContact CB-CE2 3.77Å; K19-Y21 HydrophobicContact CD-CE1 4.27Å; K19-Y21 HydrophobicContact CD-CE2 4.35Å; K19-Y21 HydrophobicContact CG-CD2 4.3Å; K19-Y21 HydrophobicContact CG-CE2 3.97Å; K19-Y21 WeakPolarHBondContact O-CD2 2.96Å; K19-E74 IonicContact NZ-OE1 2.7Å; K19-E74 IonicContact NZ-OE2 3.89Å; K19-E74 PolarHBondContact NZ-OE2 3.18Å; K19-W76 HydrophobicContact CB-CD2 4.13Å; K19-W76 HydrophobicContact CB-CE3 3.82Å; K19-W76 HydrophobicContact CB-CH2 4.04Å; K19-W76 HydrophobicContact CB-CZ2 4.33Å; K19-W76 HydrophobicContact CB-CZ3 3.77Å; K19-W76 HydrophobicContact CD-CH2 4.05Å; K19-W76 HydrophobicContact CD-CZ2 3.77Å; K19-W76 HydrophobicContact CG-CD2 4.41Å; K19-W76 HydrophobicContact CG-CH2 4.49Å; K19-W76 HydrophobicContact CG-CZ2 4.33Å
20I95.9Very high95.4Very high0 Ų075.1 Ų75.10%035%0.35CS..  trans-85.2124.6170.8-62.2159.7000107.8F44 D46 S75 F77 V86I20-F44 HydrophobicContact CD1-CB 3.78Å; I20-F44 HydrophobicContact CD1-CD2 4.1Å; I20-F44 HydrophobicContact CD1-CG 4.21Å; I20-F44 HydrophobicContact CG1-CB 4.26Å; I20-F44 HydrophobicContact CG2-CB 4.47Å; I20-D46 HydrophobicContact CG2-CB 4.3Å; I20-S75 PolarHBondContact N-O 2.93Å; I20-F77 HydrophobicContact CD1-CB 4.33Å; I20-F77 HydrophobicContact CD1-CD1 4.44Å; I20-F77 HydrophobicContact CG1-CD1 3.82Å; I20-V86 HydrophobicContact CD1-CG1 3.81Å; I20-V86 HydrophobicContact CD1-CG2 4.19Å
21Y90.9Very high95.1Very high172 Ų17276.9 Ų76.968%0.67536%0.363SS*.  trans-110.598.1178.7-71.7-90.5000109.8K19 R23K19-Y21 HydrophobicContact CB-CD2 4.33Å; K19-Y21 HydrophobicContact CB-CE2 3.77Å; K19-Y21 HydrophobicContact CD-CE1 4.27Å; K19-Y21 HydrophobicContact CD-CE2 4.35Å; K19-Y21 HydrophobicContact CG-CD2 4.3Å; K19-Y21 HydrophobicContact CG-CE2 3.97Å; K19-Y21 WeakPolarHBondContact O-CD2 2.96Å; Y21-R23 PolarHBondContact O-N 3.02Å
22F90.3Very high94.9Very high180 Ų18076.9 Ų76.979%0.78936%0.363SS*.SBendtrans62-63.3-172.6173.8-101000113.9R45 D46F22-R45 WeakPolarHBondContact O-CA 3.48Å; F22-D46 PolarHBondContact O-N 3.48Å
23R94.2Very high94.6Very high104 Ų10476.2 Ų76.239%0.39236%0.36SS..EExtended strand (participates in β ladder)trans-139.3144.8174.1173.7176.7162.4-169-10.9109.8Y21 D25 H43 F44Y21-R23 PolarHBondContact O-N 3.02Å; R23-D25 WeakPolarHBondContact CG-OD1 3.38Å; R23-D25 IonicContact CZ-OD1 3.19Å; R23-D25 IonicContact CZ-OD2 3.17Å; R23-D25 VanDerWaalsContact CZ-OD2 3.28Å; R23-D25 IonicContact NE-OD1 2.7Å; R23-D25 PolarHBondContact NE-OD1 3.43Å; R23-D25 IonicContact NE-OD2 3.52Å; R23-D25 PolarHBondContact NE-OD2 3.48Å; R23-D25 IonicContact NH2-OD1 2.74Å; R23-D25 PolarHBondContact NH2-OD1 2.89Å; R23-D25 IonicContact NH2-OD2 3.44Å; R23-D25 PolarHBondContact NH2-OD2 3.16Å; R23-H43 PolarHBondContact NH2-CE1 2.75Å; R23-H43 PolarHBondContact NH2-ND1 3.31Å; R23-F44 CarbonylContact C-O 3.48Å; R23-F44 VanDerWaalsContact CA-O 3.25Å; R23-F44 WeakPolarHBondContact CA-O 3.19Å
24T96.1Very high94.5Very high35 Ų3574.5 Ų74.522%0.21535%0.347CS..EExtended strand (participates in β ladder)trans-143.4124.7172-55.90000109.5I26 F44 F77T24-I26 HydrophobicContact CG2-CG2 4.12Å; T24-F44 PolarHBondContact N-O 3.37Å; T24-F44 PolarHBondContact O-N 3.42Å; T24-F77 HydrophobicContact CG2-CE1 3.91Å; T24-F77 HydrophobicContact CG2-CZ 4.26Å
25D95.6Very high94.1Very high68 Ų6870.9 Ų70.936%0.36433%0.328SS..EExtended strand (participates in β ladder)trans-102.5127.6-174.2-57.9-20.4000109.1R23 H43R23-D25 WeakPolarHBondContact CG-OD1 3.38Å; R23-D25 IonicContact CZ-OD1 3.19Å; R23-D25 IonicContact CZ-OD2 3.17Å; R23-D25 VanDerWaalsContact CZ-OD2 3.28Å; R23-D25 IonicContact NE-OD1 2.7Å; R23-D25 PolarHBondContact NE-OD1 3.43Å; R23-D25 IonicContact NE-OD2 3.52Å; R23-D25 PolarHBondContact NE-OD2 3.48Å; R23-D25 IonicContact NH2-OD1 2.74Å; R23-D25 PolarHBondContact NH2-OD1 2.89Å; R23-D25 IonicContact NH2-OD2 3.44Å; R23-D25 PolarHBondContact NH2-OD2 3.16Å; D25-H43 VanDerWaalsContact OD1-CB 3.29Å; D25-H43 WeakPolarHBondContact OD1-CB 3.27Å; D25-H43 IonicContact OD1-CD2 3.54Å; D25-H43 PolarHBondContact OD1-CD2 2.88Å; D25-H43 IonicContact OD1-CG 3.77Å; D25-H43 IonicContact OD1-NE2 2.74Å; D25-H43 IonicContact OD2-CD2 3.05Å; D25-H43 IonicContact OD2-NE2 3.89Å
26I95Very high93.5Very high12 Ų1269.7 Ų69.76%0.06235%0.345CS..EExtended strand (participates in β ladder)trans-132.6144.7-170.766.4105.8000112T24 P28 E41 I42 F44 F77 L84T24-I26 HydrophobicContact CG2-CG2 4.12Å; I26-P28 HydrophobicContact CD1-CB 4.46Å; I26-P28 HydrophobicContact CD1-CG 3.8Å; I26-E41 WeakPolarHBondContact O-CA 3.45Å; I26-I42 HydrophobicContact CD1-CB 4.31Å; I26-I42 HydrophobicContact CG1-CB 4.2Å; I26-I42 PolarHBondContact N-O 2.93Å; I26-I42 PolarHBondContact O-N 3.14Å; I26-F44 HydrophobicContact CD1-CE2 4.1Å; I26-F44 HydrophobicContact CD1-CZ 4Å; I26-F44 HydrophobicContact CG1-CD2 4.15Å; I26-F44 HydrophobicContact CG1-CE2 3.73Å; I26-F44 HydrophobicContact CG1-CZ 3.99Å; I26-F44 HydrophobicContact CG2-CD2 4.34Å; I26-F44 HydrophobicContact CG2-CE2 4.36Å; I26-F77 HydrophobicContact CG2-CE2 3.88Å; I26-F77 HydrophobicContact CG2-CZ 3.81Å; I26-L84 HydrophobicContact CD1-CD1 3.7Å; I26-L84 HydrophobicContact CD1-CD2 3.82Å; I26-L84 HydrophobicContact CD1-CG 4.43Å
27Y96.3Very high93.1Very high135 Ų13571.1 Ų71.153%0.52936%0.356SS..  trans-105.9103.2170.8-62.5-73.5000107.3K40 E41Y27-K40 HydrophobicContact CD1-CG 4.27Å; Y27-K40 WeakPolarHBondContact CD1-O 3.08Å; Y27-K40 HydrophobicContact CE1-CD 4.4Å; Y27-K40 HydrophobicContact CE1-CG 4.24Å; Y27-E41 HydrophobicContact CD1-CB 4.08Å; Y27-E41 HydrophobicContact CD1-CG 4.09Å; Y27-E41 HydrophobicContact CE1-CB 3.73Å; Y27-E41 HydrophobicContact CE1-CG 3.53Å; Y27-E41 WeakPolarHBondContact CE1-OE2 3.27Å; Y27-E41 PolarHBondContact OH-OE2 2.88Å
28P96Very high92.9Very high20 Ų2069.1 Ų69.113%0.1335%0.349CS..  trans-57.1145.3-172.1-24.332.7000113I26 F30 F32 K40 I42 L84I26-P28 HydrophobicContact CD1-CB 4.46Å; I26-P28 HydrophobicContact CD1-CG 3.8Å; P28-F30 PolarHBondContact O-N 3.45Å; P28-F32 HydrophobicContact CB-CE1 4.5Å; P28-F32 HydrophobicContact CG-CE1 4.13Å; P28-K40 WeakPolarHBondContact CD-O 3.44Å; P28-I42 HydrophobicContact CG-CD1 4.36Å; P28-I42 HydrophobicContact CG-CG1 4.41Å; P28-L84 HydrophobicContact CB-CD2 4.14Å; P28-L84 HydrophobicContact CG-CD2 3.95Å
29Q95.9Very high92.8Very high106 Ų10665.1 Ų65.150%0.49533%0.329SS..SBendtrans-66-1.5177.9-86.4-175.366.300115.3D79Q29-D79 PolarHBondContact N-OD1 2.97Å; Q29-D79 PolarHBondContact N-OD2 2.66Å; Q29-D79 PolarHBondContact NE2-O 3.33Å
30F94.7Very high92.8Very high21 Ų2166.3 Ų66.39%0.09233%0.334CS..SBendtrans-141.4145.8175.956.3-90.8000111.1P28 F32 E80 L84 I107 P109P28-F30 PolarHBondContact O-N 3.45Å; F30-F32 HydrophobicContact CD2-CB 4.14Å; F30-F32 AromaticContact CD2-CD1 3.92Å; F30-F32 HydrophobicContact CD2-CD1 3.92Å; F30-F32 HydrophobicContact CD2-CG 4.43Å; F30-F32 HydrophobicContact CE2-CB 4.12Å; F30-F32 AromaticContact CE2-CD1 3.54Å; F30-F32 HydrophobicContact CE2-CD1 3.54Å; F30-F32 HydrophobicContact CE2-CE1 4.24Å; F30-F32 HydrophobicContact CE2-CG 4.06Å; F30-E80 VanDerWaalsContact CD1-O 3.25Å; F30-E80 WeakPolarHBondContact CD1-O 3.42Å; F30-E80 WeakPolarHBondContact CE1-O 3.42Å; F30-L84 HydrophobicContact CE1-CB 3.81Å; F30-L84 HydrophobicContact CZ-CB 3.66Å; F30-I107 HydrophobicContact CE2-CG2 4.45Å; F30-P109 HydrophobicContact CB-CB 4.45Å; F30-P109 HydrophobicContact CB-CG 4.18Å; F30-P109 HydrophobicContact CD1-CG 4.26Å; F30-P109 HydrophobicContact CD2-CB 3.92Å; F30-P109 HydrophobicContact CD2-CG 3.79Å; F30-P109 HydrophobicContact CE2-CB 4.48Å; F30-P109 HydrophobicContact CE2-CG 4.2Å; F30-P109 HydrophobicContact CG-CB 4.28Å; F30-P109 HydrophobicContact CG-CG 3.81Å
31S89.1Confident92.8Very high99 Ų9967.6 Ų67.669%0.69234%0.34SS*.  trans-75.4134.9168.5-53.20000110.3
32F92.7Very high93.1Very high6 Ų659.4 Ų59.43%0.02631%0.308CS..  trans-144167.2169.273.1-82.3000109.8P28 F30 V39 I42 I107 P109P28-F32 HydrophobicContact CB-CE1 4.5Å; P28-F32 HydrophobicContact CG-CE1 4.13Å; F30-F32 HydrophobicContact CD2-CB 4.14Å; F30-F32 AromaticContact CD2-CD1 3.92Å; F30-F32 HydrophobicContact CD2-CD1 3.92Å; F30-F32 HydrophobicContact CD2-CG 4.43Å; F30-F32 HydrophobicContact CE2-CB 4.12Å; F30-F32 AromaticContact CE2-CD1 3.54Å; F30-F32 HydrophobicContact CE2-CD1 3.54Å; F30-F32 HydrophobicContact CE2-CE1 4.24Å; F30-F32 HydrophobicContact CE2-CG 4.06Å; F32-V39 HydrophobicContact CD1-CB 4.24Å; F32-V39 HydrophobicContact CD2-CG2 4Å; F32-V39 HydrophobicContact CE1-CB 3.83Å; F32-V39 HydrophobicContact CE1-CG1 3.89Å; F32-V39 HydrophobicContact CE1-CG2 4.08Å; F32-V39 HydrophobicContact CE2-CB 4.2Å; F32-V39 HydrophobicContact CE2-CG2 3.51Å; F32-V39 HydrophobicContact CG-CG2 4.48Å; F32-V39 HydrophobicContact CZ-CB 3.81Å; F32-V39 HydrophobicContact CZ-CG1 3.84Å; F32-V39 HydrophobicContact CZ-CG2 3.55Å; F32-V39 PolarHBondContact O-N 3.03Å; F32-I42 HydrophobicContact CE1-CD1 4.31Å; F32-I42 HydrophobicContact CZ-CD1 3.97Å; F32-I107 HydrophobicContact CD1-CG2 4.32Å; F32-I107 HydrophobicContact CD2-CG2 3.95Å; F32-I107 HydrophobicContact CE1-CG2 4.03Å; F32-I107 HydrophobicContact CE2-CG2 3.62Å; F32-I107 HydrophobicContact CG-CG2 4.28Å; F32-I107 HydrophobicContact CZ-CD1 4.15Å; F32-I107 HydrophobicContact CZ-CG2 3.67Å; F32-P109 WeakPolarHBondContact CB-O 3.08Å
33S91.1Very high93.4Very high48 Ų4851.5 Ų51.534%0.33627%0.274SS..EExtended strand (participates in β ladder)trans-108.9141.7176.3-61.50000111.6S37 H38S33-S37 CarbonylContact C-O 3.54Å; S33-S37 VanDerWaalsContact CA-O 3.3Å; S33-S37 WeakPolarHBondContact CA-O 3.41Å; S33-H38 PolarHBondContact OG-CE1 3.25Å; S33-H38 PolarHBondContact OG-ND1 3.12Å
34Y92.5Very high93.6Very high7 Ų746.6 Ų46.63%0.02726%0.255CS..EExtended strand (participates in β ladder)trans-129.5121.8176.5-174.7-93.6000108.4G36 S37 V39 V52 I60 N62 I63 L134Y34-G36 VanDerWaalsContact C-N 3.26Å; Y34-G36 PolarHBondContact O-N 2.97Å; Y34-S37 PolarHBondContact N-O 2.66Å; Y34-S37 PolarHBondContact O-N 2.95Å; Y34-S37 VanDerWaalsContact O-N 3.07Å; Y34-V39 VanDerWaalsContact CB-CG2 3.5Å; Y34-V52 HydrophobicContact CD1-CB 4.29Å; Y34-V52 HydrophobicContact CD1-CG1 4.09Å; Y34-V52 HydrophobicContact CE1-CG2 4.42Å; Y34-V52 HydrophobicContact CG-CG1 4.14Å; Y34-I60 HydrophobicContact CD1-CD1 4.31Å; Y34-I60 HydrophobicContact CD1-CG1 4.42Å; Y34-N62 PolarHBondContact OH-O 2.87Å; Y34-I63 HydrophobicContact CD2-CD1 4.49Å; Y34-I63 HydrophobicContact CE2-CD1 3.95Å; Y34-I63 HydrophobicContact CE2-CG1 3.84Å; Y34-L134 WeakPolarHBondContact CE1-O 3.37Å; Y34-L134 PolarHBondContact OH-N 3.44Å; Y34-L134 PolarHBondContact OH-O 3.2Å
35Y88.9Confident93.5Very high70 Ų7049.1 Ų49.128%0.27526%0.261SS..THydrogen-bonded Turntrans47.748.3-170.9-81.7-97.5000112.9S37 I133 G135 H146Y35-S37 PolarHBondContact O-N 2.67Å; Y35-I133 HydrophobicContact CE2-CD1 4.32Å; Y35-G135 VanDerWaalsContact CE2-N 3.34Å; Y35-H146 HydrophobicContact CE1-CB 4.06Å; Y35-H146 AromaticContact CE1-ND1 3.48Å; Y35-H146 WeakPolarHBondContact CE1-ND1 3.35Å; Y35-H146 AromaticContact CZ-ND1 3.69Å; Y35-H146 PolarHBondContact OH-ND1 3.39Å; Y35-H146 PolarHBondContact OH-O 2.7Å
36G84.5Confident93.2Very high72 Ų7247.6 Ų47.674%0.74225%0.253SS*.THydrogen-bonded Turntrans76.2-20.3-179.500000115.6Y34Y34-G36 VanDerWaalsContact C-N 3.26Å; Y34-G36 PolarHBondContact O-N 2.97Å
37S87.9Confident92.8Very high38 Ų3847.1 Ų47.127%0.26625%0.251SS..EExtended strand (participates in β ladder)trans-92.4139.6-174.4-52.70000111.3S33 Y34 Y35 V39S33-S37 CarbonylContact C-O 3.54Å; S33-S37 VanDerWaalsContact CA-O 3.3Å; S33-S37 WeakPolarHBondContact CA-O 3.41Å; Y34-S37 PolarHBondContact N-O 2.66Å; Y34-S37 PolarHBondContact O-N 2.95Å; Y34-S37 VanDerWaalsContact O-N 3.07Å; Y35-S37 PolarHBondContact O-N 2.67Å; S37-V39 PolarHBondContact O-N 3.13Å
38H90.9Very high92.6Very high120 Ų12043.3 Ų43.356%0.55624%0.239SC*.EExtended strand (participates in β ladder)trans-72.3122.2179.5-71.8-50.2000111.2S33 K40 E54 F55S33-H38 PolarHBondContact OG-CE1 3.25Å; S33-H38 PolarHBondContact OG-ND1 3.12Å; H38-K40 PolarHBondContact O-N 3.07Å; H38-E54 WeakPolarHBondContact O-CA 3.45Å; H38-F55 HydrophobicContact CB-CD2 4.03Å; H38-F55 HydrophobicContact CB-CE2 4.22Å
39V95Very high92.6Very high5 Ų543.1 Ų43.13%0.0324%0.238CC..EExtended strand (participates in β ladder)trans-73.8126.9178.6-177.10000109.6F32 Y34 S37 I42 V52 I60F32-V39 HydrophobicContact CD1-CB 4.24Å; F32-V39 HydrophobicContact CD2-CG2 4Å; F32-V39 HydrophobicContact CE1-CB 3.83Å; F32-V39 HydrophobicContact CE1-CG1 3.89Å; F32-V39 HydrophobicContact CE1-CG2 4.08Å; F32-V39 HydrophobicContact CE2-CB 4.2Å; F32-V39 HydrophobicContact CE2-CG2 3.51Å; F32-V39 HydrophobicContact CG-CG2 4.48Å; F32-V39 HydrophobicContact CZ-CB 3.81Å; F32-V39 HydrophobicContact CZ-CG1 3.84Å; F32-V39 HydrophobicContact CZ-CG2 3.55Å; F32-V39 PolarHBondContact O-N 3.03Å; Y34-V39 VanDerWaalsContact CB-CG2 3.5Å; S37-V39 PolarHBondContact O-N 3.13Å; V39-I42 HydrophobicContact CG1-CD1 4.3Å; V39-I42 HydrophobicContact CG1-CG1 3.9Å; V39-V52 HydrophobicContact CB-CG1 4.36Å; V39-V52 HydrophobicContact CG1-CG1 3.8Å; V39-V52 HydrophobicContact CG2-CG1 3.62Å; V39-I60 HydrophobicContact CG2-CD1 4.23Å
40K95.1Very high92.6Very high74 Ų7438 Ų3832%0.32221%0.214SC..EExtended strand (participates in β ladder)trans-95.9-45.6168.1-175.8-165.8171.3-137.60110.7Y27 P28 H38 Y53 F55Y27-K40 HydrophobicContact CD1-CG 4.27Å; Y27-K40 WeakPolarHBondContact CD1-O 3.08Å; Y27-K40 HydrophobicContact CE1-CD 4.4Å; Y27-K40 HydrophobicContact CE1-CG 4.24Å; P28-K40 WeakPolarHBondContact CD-O 3.44Å; H38-K40 PolarHBondContact O-N 3.07Å; K40-Y53 PolarHBondContact N-O 2.63Å; K40-F55 HydrophobicContact CB-CD1 4.19Å; K40-F55 HydrophobicContact CB-CD2 3.88Å; K40-F55 HydrophobicContact CB-CE1 4.17Å; K40-F55 HydrophobicContact CB-CE2 3.85Å; K40-F55 HydrophobicContact CB-CG 4.04Å; K40-F55 HydrophobicContact CB-CZ 4Å; K40-F55 HydrophobicContact CD-CD1 4.19Å; K40-F55 HydrophobicContact CD-CE1 4.39Å; K40-F55 HydrophobicContact CG-CD1 4.05Å; K40-F55 HydrophobicContact CG-CE1 3.86Å; K40-F55 HydrophobicContact CG-CE2 4.41Å; K40-F55 HydrophobicContact CG-CG 4.41Å; K40-F55 HydrophobicContact CG-CZ 4.05Å
41E96.5Very high92.8Very high28 Ų2837.7 Ų37.713%0.13121%0.213CC..EExtended strand (participates in β ladder)trans-148144.5-159.6-168178.1139.500110.5I26 Y27 H43 Y53I26-E41 WeakPolarHBondContact O-CA 3.45Å; Y27-E41 HydrophobicContact CD1-CB 4.08Å; Y27-E41 HydrophobicContact CD1-CG 4.09Å; Y27-E41 HydrophobicContact CE1-CB 3.73Å; Y27-E41 HydrophobicContact CE1-CG 3.53Å; Y27-E41 WeakPolarHBondContact CE1-OE2 3.27Å; Y27-E41 PolarHBondContact OH-OE2 2.88Å; E41-H43 IonicContact OE1-CD2 3.56Å; E41-H43 IonicContact OE1-CE1 2.82Å; E41-H43 IonicContact OE1-NE2 3.56Å; E41-H43 PolarHBondContact OE1-NE2 2.95Å; E41-Y53 PolarHBondContact N-O 3.04Å; E41-Y53 PolarHBondContact O-N 3.28Å
42I97.3Very high93.2Very high0 Ų033 Ų330%018%0.18CC..EExtended strand (participates in β ladder)trans-130.3129.8174.3-48.1-175.6000109I26 P28 F32 V39 F44 D50 N51 L84 I107I26-I42 HydrophobicContact CD1-CB 4.31Å; I26-I42 HydrophobicContact CG1-CB 4.2Å; I26-I42 PolarHBondContact N-O 2.93Å; I26-I42 PolarHBondContact O-N 3.14Å; P28-I42 HydrophobicContact CG-CD1 4.36Å; P28-I42 HydrophobicContact CG-CG1 4.41Å; F32-I42 HydrophobicContact CE1-CD1 4.31Å; F32-I42 HydrophobicContact CZ-CD1 3.97Å; V39-I42 HydrophobicContact CG1-CD1 4.3Å; V39-I42 HydrophobicContact CG1-CG1 3.9Å; I42-F44 HydrophobicContact CB-CE1 4.23Å; I42-F44 HydrophobicContact CG2-CD1 3.74Å; I42-F44 HydrophobicContact CG2-CE1 3.65Å; I42-D50 HydrophobicContact CG2-CB 4.42Å; I42-N51 CarbonylContact C-O 3.57Å; I42-N51 WeakPolarHBondContact CA-O 3.18Å; I42-N51 WeakPolarHBondContact CG2-O 3.42Å; I42-L84 HydrophobicContact CD1-CD2 3.71Å; I42-I107 HydrophobicContact CD1-CD1 4.09Å
43H97Very high93.4Very high14 Ų1434.8 Ų34.87%0.06519%0.187CC..EExtended strand (participates in β ladder)trans-95.5101.4170.7-54.2162.5000108R23 D25 E41 D50 N51 Y53R23-H43 PolarHBondContact NH2-CE1 2.75Å; R23-H43 PolarHBondContact NH2-ND1 3.31Å; D25-H43 VanDerWaalsContact OD1-CB 3.29Å; D25-H43 WeakPolarHBondContact OD1-CB 3.27Å; D25-H43 IonicContact OD1-CD2 3.54Å; D25-H43 PolarHBondContact OD1-CD2 2.88Å; D25-H43 IonicContact OD1-CG 3.77Å; D25-H43 IonicContact OD1-NE2 2.74Å; D25-H43 IonicContact OD2-CD2 3.05Å; D25-H43 IonicContact OD2-NE2 3.89Å; E41-H43 IonicContact OE1-CD2 3.56Å; E41-H43 IonicContact OE1-CE1 2.82Å; E41-H43 IonicContact OE1-NE2 3.56Å; E41-H43 PolarHBondContact OE1-NE2 2.95Å; H43-D50 WeakPolarHBondContact O-CA 3.34Å; H43-N51 HydrophobicContact CB-CB 4.31Å; H43-N51 PolarHBondContact N-O 2.63Å; H43-N51 PolarHBondContact O-N 2.71Å; H43-Y53 HydrophobicContact CB-CE2 4.21Å; H43-Y53 AromaticContact CD2-CE2 3.95Å; H43-Y53 AromaticContact CE1-CD2 3.88Å; H43-Y53 AromaticContact CE1-CE2 3.27Å; H43-Y53 WeakPolarHBondContact CE1-CE2 3.3Å; H43-Y53 AromaticContact CE1-CZ 3.41Å; H43-Y53 VanDerWaalsContact CE1-CZ 3.41Å; H43-Y53 AromaticContact CG-CE2 3.52Å; H43-Y53 AromaticContact ND1-CE2 3.08Å; H43-Y53 WeakPolarHBondContact ND1-CE2 3.43Å; H43-Y53 AromaticContact ND1-CZ 3.34Å; H43-Y53 VanDerWaalsContact ND1-CZ 3.34Å; H43-Y53 PolarHBondContact ND1-OH 3.44Å; H43-Y53 VanDerWaalsContact ND1-OH 3.14Å; H43-Y53 AromaticContact NE2-CE2 3.81Å
44F96.7Very high93.5Very high0 Ų035.1 Ų35.10%018%0.183CC..EExtended strand (participates in β ladder)trans-73.4145.7169.3-62.3-32.3000110.2I20 R23 T24 I26 I42 D50 F77 L84 V86 R105I20-F44 HydrophobicContact CD1-CB 3.78Å; I20-F44 HydrophobicContact CD1-CD2 4.1Å; I20-F44 HydrophobicContact CD1-CG 4.21Å; I20-F44 HydrophobicContact CG1-CB 4.26Å; I20-F44 HydrophobicContact CG2-CB 4.47Å; R23-F44 CarbonylContact C-O 3.48Å; R23-F44 VanDerWaalsContact CA-O 3.25Å; R23-F44 WeakPolarHBondContact CA-O 3.19Å; T24-F44 PolarHBondContact N-O 3.37Å; T24-F44 PolarHBondContact O-N 3.42Å; I26-F44 HydrophobicContact CD1-CE2 4.1Å; I26-F44 HydrophobicContact CD1-CZ 4Å; I26-F44 HydrophobicContact CG1-CD2 4.15Å; I26-F44 HydrophobicContact CG1-CE2 3.73Å; I26-F44 HydrophobicContact CG1-CZ 3.99Å; I26-F44 HydrophobicContact CG2-CD2 4.34Å; I26-F44 HydrophobicContact CG2-CE2 4.36Å; I42-F44 HydrophobicContact CB-CE1 4.23Å; I42-F44 HydrophobicContact CG2-CD1 3.74Å; I42-F44 HydrophobicContact CG2-CE1 3.65Å; F44-D50 VanDerWaalsContact CA-OD1 3.31Å; F44-D50 WeakPolarHBondContact CA-OD1 3.31Å; F44-D50 HydrophobicContact CD1-CB 4.28Å; F44-D50 WeakPolarHBondContact CD1-OD1 3.2Å; F44-F77 HydrophobicContact CD2-CB 4.24Å; F44-F77 HydrophobicContact CD2-CD1 4.46Å; F44-F77 HydrophobicContact CD2-CD2 4.5Å; F44-F77 HydrophobicContact CD2-CG 4.2Å; F44-F77 HydrophobicContact CE2-CB 3.96Å; F44-F77 AromaticContact CE2-CD2 3.97Å; F44-F77 HydrophobicContact CE2-CD2 3.97Å; F44-F77 HydrophobicContact CE2-CG 4Å; F44-L84 HydrophobicContact CE2-CD1 4.28Å; F44-L84 HydrophobicContact CZ-CD1 3.9Å; F44-L84 HydrophobicContact CZ-CD2 4.16Å; F44-L84 HydrophobicContact CZ-CG 4.12Å; F44-V86 HydrophobicContact CD1-CG2 3.98Å; F44-V86 HydrophobicContact CD2-CG2 3.81Å; F44-V86 HydrophobicContact CE1-CG2 3.75Å; F44-V86 HydrophobicContact CE2-CG2 3.56Å; F44-V86 HydrophobicContact CG-CG2 4.01Å; F44-V86 HydrophobicContact CZ-CG2 3.53Å; F44-R105 VanDerWaalsContact CE1-NH2 3.3Å
45R94.1Very high93Very high89 Ų8941.2 Ų41.234%0.33621%0.21SC..EExtended strand (participates in β ladder)trans-128.2147.2173.5-63.9-176.1177.6-172.2-2111.3F22 G47 D48 V49 R88F22-R45 WeakPolarHBondContact O-CA 3.48Å; R45-G47 PolarHBondContact O-N 3.37Å; R45-D48 HydrophobicContact CB-CB 3.85Å; R45-D48 WeakPolarHBondContact CD-OD2 3.39Å; R45-D48 IonicContact CZ-OD2 3.23Å; R45-D48 IonicContact NE-OD2 3.82Å; R45-D48 IonicContact NH1-OD2 2.71Å; R45-D48 PolarHBondContact NH1-OD2 3.24Å; R45-V49 WeakPolarHBondContact CD-O 3.46Å; R45-R88 PolarHBondContact O-NE 2.94Å; R45-R88 PolarHBondContact O-NH2 3.33Å
46D91Very high92.6Very high36 Ų3641.5 Ų41.519%0.19323%0.234CC..SBendtrans-76.2125.4175.9-165.219.8000110.4I20 F22 D48 S73 S75I20-D46 HydrophobicContact CG2-CB 4.3Å; F22-D46 PolarHBondContact O-N 3.48Å; D46-D48 PolarHBondContact O-N 3.45Å; D46-S73 PolarHBondContact OD1-OG 2.93Å; D46-S75 WeakPolarHBondContact OD1-CB 3.36Å; D46-S75 PolarHBondContact OD1-N 3.43Å; D46-S75 PolarHBondContact OD1-OG 2.92Å
47G86.6Confident92.7Very high2 Ų240.4 Ų40.42%0.02122%0.223CC..SBendtrans62.4-0.2-177.400000117.6R45 F66 Y70 S73 S75R45-G47 PolarHBondContact O-N 3.37Å; G47-F66 WeakPolarHBondContact O-CD2 3.28Å; G47-Y70 WeakPolarHBondContact O-CE1 3.37Å; G47-S73 WeakPolarHBondContact CA-OG 3.45Å; G47-S73 PolarHBondContact N-OG 2.74Å; G47-S75 PolarHBondContact N-OG 2.9Å
48D91.7Very high92.9Very high54 Ų5441.3 Ų41.329%0.28923%0.23SC..SBendtrans-123.9-180-173.3-17631.4000112R45 D46 R88R45-D48 HydrophobicContact CB-CB 3.85Å; R45-D48 WeakPolarHBondContact CD-OD2 3.39Å; R45-D48 IonicContact CZ-OD2 3.23Å; R45-D48 IonicContact NE-OD2 3.82Å; R45-D48 IonicContact NH1-OD2 2.71Å; R45-D48 PolarHBondContact NH1-OD2 3.24Å; D46-D48 PolarHBondContact O-N 3.45Å; D48-R88 PolarHBondContact O-NH2 3.5Å
49V95.5Very high93.1Very high16 Ų1640 Ų4010%0.09722%0.22CC..  trans-65.2137.1-178.7710000113.6R45 N51 N62 F64 F66R45-V49 WeakPolarHBondContact CD-O 3.46Å; V49-N51 PolarHBondContact O-ND2 2.82Å; V49-N51 VanDerWaalsContact O-ND2 3.17Å; V49-N62 HydrophobicContact CG2-CB 3.63Å; V49-N62 WeakPolarHBondContact CG2-ND2 3.36Å; V49-F64 HydrophobicContact CB-CD1 4.1Å; V49-F64 HydrophobicContact CB-CE1 4.02Å; V49-F64 HydrophobicContact CB-CG 4.5Å; V49-F64 HydrophobicContact CB-CZ 4.38Å; V49-F64 HydrophobicContact CG2-CD1 3.71Å; V49-F64 HydrophobicContact CG2-CD2 3.65Å; V49-F64 HydrophobicContact CG2-CE1 3.65Å; V49-F64 HydrophobicContact CG2-CE2 3.61Å; V49-F64 HydrophobicContact CG2-CG 3.71Å; V49-F64 HydrophobicContact CG2-CZ 3.6Å; V49-F66 HydrophobicContact CB-CE1 4.12Å
50D97Very high93.1Very high0 Ų040.3 Ų40.30%022%0.221CC..EExtended strand (participates in β ladder)trans-83.6137.2171.9-56.2-63.4000110.1I42 H43 F44 N62 I63 R88 R105I42-D50 HydrophobicContact CG2-CB 4.42Å; H43-D50 WeakPolarHBondContact O-CA 3.34Å; F44-D50 VanDerWaalsContact CA-OD1 3.31Å; F44-D50 WeakPolarHBondContact CA-OD1 3.31Å; F44-D50 HydrophobicContact CD1-CB 4.28Å; F44-D50 WeakPolarHBondContact CD1-OD1 3.2Å; D50-N62 WeakPolarHBondContact O-CA 3.34Å; D50-N62 PolarHBondContact O-ND2 3.37Å; D50-I63 HydrophobicContact CB-CB 4.37Å; D50-I63 PolarHBondContact N-O 2.88Å; D50-I63 PolarHBondContact O-N 2.87Å; D50-R88 VanDerWaalsContact CG-NH2 3.3Å; D50-R88 IonicContact OD1-CZ 2.66Å; D50-R88 IonicContact OD1-NH1 2.71Å; D50-R88 IonicContact OD1-NH2 2.63Å; D50-R88 PolarHBondContact OD1-NH2 3.33Å; D50-R88 IonicContact OD2-CZ 3.65Å; D50-R88 IonicContact OD2-NH1 3.62Å; D50-R88 PolarHBondContact OD2-NH1 3.32Å; D50-R88 IonicContact OD2-NH2 3.69Å; D50-R88 PolarHBondContact OD2-NH2 3.03Å; D50-R105 VanDerWaalsContact CG-NH2 3.3Å; D50-R105 IonicContact OD1-NH2 2.67Å; D50-R105 IonicContact OD2-CZ 3.63Å; D50-R105 IonicContact OD2-NH1 3.66Å; D50-R105 PolarHBondContact OD2-NH1 2.85Å; D50-R105 IonicContact OD2-NH2 2.68Å; D50-R105 PolarHBondContact OD2-NH2 3.26Å
51N97.3Very high93.2Very high13 Ų1336.8 Ų36.87%0.0721%0.206CC..EExtended strand (participates in β ladder)trans-110.5127.1-177.4-63.5-98.4000109.6I42 H43 V49 Y53 R59 N62I42-N51 CarbonylContact C-O 3.57Å; I42-N51 WeakPolarHBondContact CA-O 3.18Å; I42-N51 WeakPolarHBondContact CG2-O 3.42Å; H43-N51 HydrophobicContact CB-CB 4.31Å; H43-N51 PolarHBondContact N-O 2.63Å; H43-N51 PolarHBondContact O-N 2.71Å; V49-N51 PolarHBondContact O-ND2 2.82Å; V49-N51 VanDerWaalsContact O-ND2 3.17Å; N51-Y53 HydrophobicContact CB-CD2 4.46Å; N51-Y53 HydrophobicContact CB-CE2 3.5Å; N51-Y53 WeakPolarHBondContact O-CD2 3.29Å; N51-Y53 WeakPolarHBondContact O-CE2 3.49Å; N51-R59 WeakPolarHBondContact OD1-CD 3.34Å; N51-N62 WeakPolarHBondContact CA-ND2 3.42Å; N51-N62 PolarHBondContact OD1-ND2 2.59Å
52V97.4Very high93.2Very high0 Ų035.9 Ų35.90%020%0.202CC..EExtended strand (participates in β ladder)trans-107.1132.7-174-171.70000109.7Y34 V39 R59 I60 G61 I63Y34-V52 HydrophobicContact CD1-CB 4.29Å; Y34-V52 HydrophobicContact CD1-CG1 4.09Å; Y34-V52 HydrophobicContact CE1-CG2 4.42Å; Y34-V52 HydrophobicContact CG-CG1 4.14Å; V39-V52 HydrophobicContact CB-CG1 4.36Å; V39-V52 HydrophobicContact CG1-CG1 3.8Å; V39-V52 HydrophobicContact CG2-CG1 3.62Å; V52-R59 CarbonylContact O-C 3.55Å; V52-R59 WeakPolarHBondContact O-CA 3.34Å; V52-I60 HydrophobicContact CB-CG1 4.3Å; V52-I60 HydrophobicContact CG1-CD1 4.05Å; V52-I60 HydrophobicContact CG1-CG1 4.03Å; V52-I60 WeakPolarHBondContact O-CG1 3.25Å; V52-I60 PolarHBondContact O-N 2.85Å; V52-G61 PolarHBondContact N-O 3Å; V52-G61 PolarHBondContact O-N 3.48Å; V52-I63 HydrophobicContact CG2-CD1 4.08Å; V52-I63 HydrophobicContact CG2-CG1 4.06Å
53Y97Very high93.2Very high44 Ų4435.9 Ų35.917%0.17320%0.202CC..EExtended strand (participates in β ladder)trans-128.2146.7-173.7-62.5-99.2000113.2K40 E41 H43 N51 G57 S58 R59K40-Y53 PolarHBondContact N-O 2.63Å; E41-Y53 PolarHBondContact N-O 3.04Å; E41-Y53 PolarHBondContact O-N 3.28Å; H43-Y53 HydrophobicContact CB-CE2 4.21Å; H43-Y53 AromaticContact CD2-CE2 3.95Å; H43-Y53 AromaticContact CE1-CD2 3.88Å; H43-Y53 AromaticContact CE1-CE2 3.27Å; H43-Y53 WeakPolarHBondContact CE1-CE2 3.3Å; H43-Y53 AromaticContact CE1-CZ 3.41Å; H43-Y53 VanDerWaalsContact CE1-CZ 3.41Å; H43-Y53 AromaticContact CG-CE2 3.52Å; H43-Y53 AromaticContact ND1-CE2 3.08Å; H43-Y53 WeakPolarHBondContact ND1-CE2 3.43Å; H43-Y53 AromaticContact ND1-CZ 3.34Å; H43-Y53 VanDerWaalsContact ND1-CZ 3.34Å; H43-Y53 PolarHBondContact ND1-OH 3.44Å; H43-Y53 VanDerWaalsContact ND1-OH 3.14Å; H43-Y53 AromaticContact NE2-CE2 3.81Å; N51-Y53 HydrophobicContact CB-CD2 4.46Å; N51-Y53 HydrophobicContact CB-CE2 3.5Å; N51-Y53 WeakPolarHBondContact O-CD2 3.29Å; N51-Y53 WeakPolarHBondContact O-CE2 3.49Å; Y53-G57 WeakPolarHBondContact CD1-O 3.47Å; Y53-S58 VanDerWaalsContact CA-O 3.26Å; Y53-S58 WeakPolarHBondContact CA-O 3.44Å; Y53-S58 WeakPolarHBondContact CD1-O 3.49Å; Y53-R59 HydrophobicContact CD1-CB 3.93Å; Y53-R59 HydrophobicContact CE1-CB 3.59Å; Y53-R59 HydrophobicContact CE1-CG 4.31Å
54E93.2Very high93.3Very high55 Ų5536.7 Ų36.726%0.25721%0.205SC..EExtended strand (participates in β ladder)trans-95.7175.1179.168.7-179.2167.500114H38 G56 G57 S58 I60H38-E54 WeakPolarHBondContact O-CA 3.45Å; E54-G56 PolarHBondContact O-N 2.98Å; E54-G57 PolarHBondContact O-N 3.45Å; E54-G57 VanDerWaalsContact O-N 3.07Å; E54-S58 PolarHBondContact N-O 2.78Å; E54-S58 VanDerWaalsContact N-O 3.1Å; E54-S58 WeakPolarHBondContact OE1-CB 3.24Å; E54-S58 PolarHBondContact OE1-OG 2.83Å; E54-I60 HydrophobicContact CB-CD1 4.31Å; E54-I60 HydrophobicContact CB-CG2 3.73Å; E54-I60 HydrophobicContact CG-CG2 3.76Å
55F82.7Confident93.3Very high136 Ų13636.7 Ų36.760%0.59621%0.205SC*.THydrogen-bonded Turntrans-65.1101.4165.7-70.8-91.4000110.3H38 K40H38-F55 HydrophobicContact CB-CD2 4.03Å; H38-F55 HydrophobicContact CB-CE2 4.22Å; K40-F55 HydrophobicContact CB-CD1 4.19Å; K40-F55 HydrophobicContact CB-CD2 3.88Å; K40-F55 HydrophobicContact CB-CE1 4.17Å; K40-F55 HydrophobicContact CB-CE2 3.85Å; K40-F55 HydrophobicContact CB-CG 4.04Å; K40-F55 HydrophobicContact CB-CZ 4Å; K40-F55 HydrophobicContact CD-CD1 4.19Å; K40-F55 HydrophobicContact CD-CE1 4.39Å; K40-F55 HydrophobicContact CG-CD1 4.05Å; K40-F55 HydrophobicContact CG-CE1 3.86Å; K40-F55 HydrophobicContact CG-CE2 4.41Å; K40-F55 HydrophobicContact CG-CG 4.41Å; K40-F55 HydrophobicContact CG-CZ 4.05Å
56G79.5Confident93.4Very high75 Ų7533.3 Ų33.377%0.77319%0.193SC*.THydrogen-bonded Turntrans140-23-171.300000112E54E54-G56 PolarHBondContact O-N 2.98Å
57G87.8Confident93.6Very high50 Ų5031.7 Ų31.752%0.51518%0.184SC..SBendtrans87.92179.500000114.4Y53 E54Y53-G57 WeakPolarHBondContact CD1-O 3.47Å; E54-G57 PolarHBondContact O-N 3.45Å; E54-G57 VanDerWaalsContact O-N 3.07Å
58S92Very high94Very high57 Ų5735.6 Ų35.640%0.39920%0.201SC..  trans-64.6138167.8-26.10000110.1Y53 E54 I60Y53-S58 VanDerWaalsContact CA-O 3.26Å; Y53-S58 WeakPolarHBondContact CA-O 3.44Å; Y53-S58 WeakPolarHBondContact CD1-O 3.49Å; E54-S58 PolarHBondContact N-O 2.78Å; E54-S58 VanDerWaalsContact N-O 3.1Å; E54-S58 WeakPolarHBondContact OE1-CB 3.24Å; E54-S58 PolarHBondContact OE1-OG 2.83Å; S58-I60 PolarHBondContact O-N 2.84Å
59R95.1Very high94Very high92 Ų9239.4 Ų39.435%0.34722%0.221SC..EExtended strand (participates in β ladder)trans-73.7122.7163.5-177.3179.757.291.211.4107.7N51 V52 Y53 N62 L136N51-R59 WeakPolarHBondContact OD1-CD 3.34Å; V52-R59 CarbonylContact O-C 3.55Å; V52-R59 WeakPolarHBondContact O-CA 3.34Å; Y53-R59 HydrophobicContact CD1-CB 3.93Å; Y53-R59 HydrophobicContact CE1-CB 3.59Å; Y53-R59 HydrophobicContact CE1-CG 4.31Å; R59-N62 PolarHBondContact NH1-OD1 3.47Å; R59-L136 WeakPolarHBondContact O-CD1 3.23Å
60I94.6Very high93.9Very high11 Ų1143 Ų436%0.05623%0.234CC..EExtended strand (participates in β ladder)trans-99.6-9.2177.753.9168.9000113Y34 V39 V52 E54 S58 L136Y34-I60 HydrophobicContact CD1-CD1 4.31Å; Y34-I60 HydrophobicContact CD1-CG1 4.42Å; V39-I60 HydrophobicContact CG2-CD1 4.23Å; V52-I60 HydrophobicContact CB-CG1 4.3Å; V52-I60 HydrophobicContact CG1-CD1 4.05Å; V52-I60 HydrophobicContact CG1-CG1 4.03Å; V52-I60 WeakPolarHBondContact O-CG1 3.25Å; V52-I60 PolarHBondContact O-N 2.85Å; E54-I60 HydrophobicContact CB-CD1 4.31Å; E54-I60 HydrophobicContact CB-CG2 3.73Å; E54-I60 HydrophobicContact CG-CG2 3.76Å; S58-I60 PolarHBondContact O-N 2.84Å; I60-L136 PolarHBondContact O-N 2.98Å
61G96.6Very high93.8Very high0 Ų046.9 Ų46.90%026%0.257CS..EExtended strand (participates in β ladder)trans165.4-160.617200000114.3V52 L134V52-G61 PolarHBondContact N-O 3Å; V52-G61 PolarHBondContact O-N 3.48Å; G61-L134 CarbonylContact C-O 3.58Å; G61-L134 VanDerWaalsContact CA-O 3.25Å; G61-L134 WeakPolarHBondContact CA-O 3.3Å
62N97.3Very high93.7Very high10 Ų1051.3 Ų51.35%0.05328%0.276CS..EExtended strand (participates in β ladder)trans-145.3145-173.9-77107.4000112.7Y34 V49 D50 N51 R59 F64 L134Y34-N62 PolarHBondContact OH-O 2.87Å; V49-N62 HydrophobicContact CG2-CB 3.63Å; V49-N62 WeakPolarHBondContact CG2-ND2 3.36Å; D50-N62 WeakPolarHBondContact O-CA 3.34Å; D50-N62 PolarHBondContact O-ND2 3.37Å; N51-N62 WeakPolarHBondContact CA-ND2 3.42Å; N51-N62 PolarHBondContact OD1-ND2 2.59Å; R59-N62 PolarHBondContact NH1-OD1 3.47Å; N62-F64 HydrophobicContact CB-CD2 4.12Å; N62-F64 HydrophobicContact CB-CE2 3.55Å; N62-F64 HydrophobicContact CB-CZ 4.29Å; N62-L134 HydrophobicContact CB-CB 4.17Å; N62-L134 HydrophobicContact CB-CD2 4.36Å; N62-L134 PolarHBondContact N-O 2.88Å; N62-L134 PolarHBondContact O-N 2.84Å
63I97.8Very high93.6Very high0 Ų051.9 Ų51.90%028%0.28CS..EExtended strand (participates in β ladder)trans-115.3119.3171.1-56.6173.7000108Y34 D50 V52 R105 I107 V113 F115Y34-I63 HydrophobicContact CD2-CD1 4.49Å; Y34-I63 HydrophobicContact CE2-CD1 3.95Å; Y34-I63 HydrophobicContact CE2-CG1 3.84Å; D50-I63 HydrophobicContact CB-CB 4.37Å; D50-I63 PolarHBondContact N-O 2.88Å; D50-I63 PolarHBondContact O-N 2.87Å; V52-I63 HydrophobicContact CG2-CD1 4.08Å; V52-I63 HydrophobicContact CG2-CG1 4.06Å; I63-R105 HydrophobicContact CG2-CG 4Å; I63-R105 VanDerWaalsContact CG2-NH1 3.33Å; I63-I107 HydrophobicContact CD1-CD1 3.66Å; I63-V113 HydrophobicContact CD1-CG1 4.45Å; I63-V113 HydrophobicContact CD1-CG2 4.43Å; I63-V113 HydrophobicContact CG2-CG1 4.46Å; I63-F115 HydrophobicContact CG2-CE1 3.61Å; I63-F115 HydrophobicContact CG2-CZ 3.84Å
64F97.7Very high93.5Very high31 Ų3152 Ų5214%0.13628%0.282CS..EExtended strand (participates in β ladder)trans-102.8124.5177.2-61.7-112.9000107.8V49 N62 F66 F115 S131 K132 L134V49-F64 HydrophobicContact CB-CD1 4.1Å; V49-F64 HydrophobicContact CB-CE1 4.02Å; V49-F64 HydrophobicContact CB-CG 4.5Å; V49-F64 HydrophobicContact CB-CZ 4.38Å; V49-F64 HydrophobicContact CG2-CD1 3.71Å; V49-F64 HydrophobicContact CG2-CD2 3.65Å; V49-F64 HydrophobicContact CG2-CE1 3.65Å; V49-F64 HydrophobicContact CG2-CE2 3.61Å; V49-F64 HydrophobicContact CG2-CG 3.71Å; V49-F64 HydrophobicContact CG2-CZ 3.6Å; N62-F64 HydrophobicContact CB-CD2 4.12Å; N62-F64 HydrophobicContact CB-CE2 3.55Å; N62-F64 HydrophobicContact CB-CZ 4.29Å; F64-F66 HydrophobicContact CB-CE1 4.18Å; F64-F66 AromaticContact CD1-CE1 3.63Å; F64-F66 HydrophobicContact CD1-CE1 3.63Å; F64-F66 HydrophobicContact CD1-CZ 4.02Å; F64-F66 HydrophobicContact CG-CE1 4.29Å; F64-F115 WeakPolarHBondContact O-CZ 3.46Å; F64-S131 VanDerWaalsContact O-CA 3.27Å; F64-S131 WeakPolarHBondContact O-CA 3.5Å; F64-K132 HydrophobicContact CB-CG 3.65Å; F64-K132 HydrophobicContact CD1-CG 4.36Å; F64-K132 HydrophobicContact CD2-CD 3.99Å; F64-K132 HydrophobicContact CD2-CG 3.44Å; F64-K132 VanDerWaalsContact CD2-CG 3.44Å; F64-K132 HydrophobicContact CE2-CD 4.18Å; F64-K132 HydrophobicContact CE2-CG 4.12Å; F64-K132 HydrophobicContact CG-CD 4.26Å; F64-K132 HydrophobicContact CG-CG 3.58Å; F64-K132 PolarHBondContact N-O 3.44Å; F64-K132 PolarHBondContact O-N 3.48Å; F64-K132 VanDerWaalsContact O-N 3.07Å; F64-L134 HydrophobicContact CE2-CB 3.98Å; F64-L134 HydrophobicContact CE2-CD1 3.88Å; F64-L134 HydrophobicContact CZ-CD1 4.24Å
65N97.2Very high93.7Very high0 Ų049.4 Ų49.40%027%0.27CS..EExtended strand (participates in β ladder)trans-15782.1170.9-176.4-113.8000107.2R88 R105 F115 Q130 S131N65-R88 WeakPolarHBondContact O-CD 3.27Å; N65-R88 PolarHBondContact O-NH1 3.06Å; N65-R88 VanDerWaalsContact O-NH1 3.16Å; N65-R105 HydrophobicContact CB-CB 4.09Å; N65-F115 HydrophobicContact CB-CD1 4.14Å; N65-F115 HydrophobicContact CB-CE1 4.11Å; N65-Q130 WeakPolarHBondContact CA-O 3.4Å; N65-S131 PolarHBondContact ND2-OG 3.35Å
66F95.9Very high94.4Very high18 Ų1846.7 Ų46.78%0.07926%0.256CS..EExtended strand (participates in β ladder)trans-160.3-179.7-17765-95.2000110.9G47 V49 F64 K68 Q130G47-F66 WeakPolarHBondContact O-CD2 3.28Å; V49-F66 HydrophobicContact CB-CE1 4.12Å; F64-F66 HydrophobicContact CB-CE1 4.18Å; F64-F66 AromaticContact CD1-CE1 3.63Å; F64-F66 HydrophobicContact CD1-CE1 3.63Å; F64-F66 HydrophobicContact CD1-CZ 4.02Å; F64-F66 HydrophobicContact CG-CE1 4.29Å; F66-K68 HydrophobicContact CE2-CG 4.22Å; F66-Q130 HydrophobicContact CD2-CB 4.31Å; F66-Q130 HydrophobicContact CD2-CG 4.47Å; F66-Q130 HydrophobicContact CE1-CB 4.46Å; F66-Q130 HydrophobicContact CE2-CB 4.17Å; F66-Q130 HydrophobicContact CE2-CG 4.04Å; F66-Q130 HydrophobicContact CZ-CB 4.25Å; F66-Q130 HydrophobicContact CZ-CG 4.33Å; F66-Q130 PolarHBondContact N-O 2.67Å; F66-Q130 CarbonylContact O-C 3.54Å; F66-Q130 WeakPolarHBondContact O-CA 3.48Å; F66-Q130 WeakPolarHBondContact O-CB 3.41Å; F66-Q130 PolarHBondContact O-N 2.65Å
67I95.4Very high95.3Very high1 Ų143.8 Ų43.81%0.00522%0.222CC..EExtended strand (participates in β ladder)trans-125135.6174.9-47.9-176.4000109.6Y70 I92 A101 M103 I120 I124 Q128 L129I67-Y70 WeakPolarHBondContact O-CD1 3.25Å; I67-I92 HydrophobicContact CB-CD1 3.99Å; I67-I92 HydrophobicContact CD1-CD1 3.97Å; I67-I92 HydrophobicContact CG2-CD1 3.51Å; I67-A101 HydrophobicContact CD1-CB 3.32Å; I67-M103 HydrophobicContact CD1-SD 3.99Å; I67-M103 HydrophobicContact CG1-SD 3.42Å; I67-M103 WeakPolarHBondContact CG1-SD 3.4Å; I67-I120 HydrophobicContact CD1-CD1 4.46Å; I67-I124 HydrophobicContact CD1-CD1 4.05Å; I67-I124 HydrophobicContact CG2-CG2 4.03Å; I67-Q128 WeakPolarHBondContact CA-O 3.28Å; I67-Q128 HydrophobicContact CG2-CB 3.58Å; I67-L129 HydrophobicContact CD1-CD2 3.66Å; I67-L129 HydrophobicContact CG1-CD2 3.94Å; I67-L129 HydrophobicContact CG2-CD2 4.19Å
68K94.7Very high95.7Very high84 Ų8441.8 Ų41.837%0.36520%0.199SC..SBendtrans-72.7153.2176.7-69.8164.7172.8160.10112.2F66 Q128 Q130F66-K68 HydrophobicContact CE2-CG 4.22Å; K68-Q128 HydrophobicContact CB-CB 4.48Å; K68-Q128 PolarHBondContact N-O 3.08Å; K68-Q128 PolarHBondContact O-NE2 3.02Å; K68-Q130 HydrophobicContact CD-CG 3.92Å; K68-Q130 VanDerWaalsContact CE-OE1 3.24Å; K68-Q130 HydrophobicContact CG-CG 3.88Å
69N92.5Very high95.9Very high135 Ų13540.7 Ų40.772%0.72219%0.189SC*.SBendtrans61.540.6174.2-49.1-11.3000113.1
70Y93.9Very high96Very high92 Ų9239.5 Ų39.536%0.36119%0.187SC..  trans-72148.8171.263.9-101000111.6G47 I67 K72 S91G47-Y70 WeakPolarHBondContact O-CE1 3.37Å; I67-Y70 WeakPolarHBondContact O-CD1 3.25Å; Y70-K72 VanDerWaalsContact CD2-C 3.44Å; Y70-S91 CarbonylContact C-O 3.59Å; Y70-S91 VanDerWaalsContact CA-O 3.27Å; Y70-S91 WeakPolarHBondContact CA-O 3.43Å; Y70-S91 VanDerWaalsContact CB-O 3.31Å; Y70-S91 WeakPolarHBondContact CB-O 3.5Å
71T94.8Very high96Very high80 Ų8046.5 Ų46.549%0.49122%0.218SC..SBendtrans-81.8-36169.248.60000111.1S91 E98T71-S91 PolarHBondContact N-O 2.93Å; T71-S91 VanDerWaalsContact OG1-C 3.23Å; T71-S91 PolarHBondContact OG1-O 3.09Å; T71-E98 PolarHBondContact OG1-OE2 2.8Å
72K95Very high95.9Very high106 Ų10654 Ų5446%0.46125%0.252SS..EExtended strand (participates in β ladder)trans-145.8143.9178-174-173.6175-161.10110Y70 E74 S90 S91Y70-K72 VanDerWaalsContact CD2-C 3.44Å; K72-E74 WeakPolarHBondContact CE-OE1 3.33Å; K72-E74 IonicContact NZ-OE1 3.83Å; K72-E74 PolarHBondContact NZ-OE1 2.94Å; K72-S90 CarbonylContact O-C 3.55Å; K72-S90 WeakPolarHBondContact O-CA 3.37Å; K72-S91 PolarHBondContact N-O 2.98Å; K72-S91 PolarHBondContact O-N 2.85Å
73S94.7Very high96Very high13 Ų1354.2 Ų54.29%0.09125%0.254CS..EExtended strand (participates in β ladder)trans-121.8152.1164.5-1590000110D46 G47 N89 S90D46-S73 PolarHBondContact OD1-OG 2.93Å; G47-S73 WeakPolarHBondContact CA-OG 3.45Å; G47-S73 PolarHBondContact N-OG 2.74Å; S73-N89 CarbonylContact C-O 3.48Å; S73-N89 WeakPolarHBondContact CA-O 3.31Å; S73-N89 PolarHBondContact OG-O 2.97Å; S73-S90 PolarHBondContact OG-OG 2.92Å
74E96Very high95.9Very high47 Ų4754.2 Ų54.222%0.2225%0.254CS..EExtended strand (participates in β ladder)trans-140.2107.4161-65.8-160-159.100109.5K19 K72 N89K19-E74 IonicContact NZ-OE1 2.7Å; K19-E74 IonicContact NZ-OE2 3.89Å; K19-E74 PolarHBondContact NZ-OE2 3.18Å; K72-E74 WeakPolarHBondContact CE-OE1 3.33Å; K72-E74 IonicContact NZ-OE1 3.83Å; K72-E74 PolarHBondContact NZ-OE1 2.94Å; E74-N89 PolarHBondContact N-O 2.88Å; E74-N89 PolarHBondContact O-N 2.99Å
75S97.3Very high95.9Very high0 Ų052.8 Ų52.80%025%0.247CC..EExtended strand (participates in β ladder)trans-98.2133.9177-500000111.6I20 D46 G47 Q87 R88I20-S75 PolarHBondContact N-O 2.93Å; D46-S75 WeakPolarHBondContact OD1-CB 3.36Å; D46-S75 PolarHBondContact OD1-N 3.43Å; D46-S75 PolarHBondContact OD1-OG 2.92Å; G47-S75 PolarHBondContact N-OG 2.9Å; S75-Q87 WeakPolarHBondContact CA-O 3.43Å; S75-R88 WeakPolarHBondContact OG-CD 3.46Å; S75-R88 WeakPolarHBondContact OG-CG 3.37Å; S75-R88 PolarHBondContact OG-NE 3.03Å
76W97.4Very high96Very high78 Ų7852.8 Ų52.830%0.29525%0.247SC..EExtended strand (participates in β ladder)trans-130.7143.4-177.7-63.480.2000110.2F16 I18 K19 V86 Q87F16-W76 HydrophobicContact CB-CB 3.91Å; I18-W76 CarbonylContact O-C 3.5Å; I18-W76 WeakPolarHBondContact O-CA 3.48Å; K19-W76 HydrophobicContact CB-CD2 4.13Å; K19-W76 HydrophobicContact CB-CE3 3.82Å; K19-W76 HydrophobicContact CB-CH2 4.04Å; K19-W76 HydrophobicContact CB-CZ2 4.33Å; K19-W76 HydrophobicContact CB-CZ3 3.77Å; K19-W76 HydrophobicContact CD-CH2 4.05Å; K19-W76 HydrophobicContact CD-CZ2 3.77Å; K19-W76 HydrophobicContact CG-CD2 4.41Å; K19-W76 HydrophobicContact CG-CH2 4.49Å; K19-W76 HydrophobicContact CG-CZ2 4.33Å; W76-V86 CarbonylContact O-C 3.59Å; W76-V86 VanDerWaalsContact O-CA 3.28Å; W76-V86 WeakPolarHBondContact O-CA 3.31Å; W76-Q87 PolarHBondContact N-O 2.82Å; W76-Q87 PolarHBondContact O-N 3.04Å
77F97.3Very high96.1Very high14 Ų1452.4 Ų52.46%0.06125%0.246CC..EExtended strand (participates in β ladder)trans-128.4160.7-176.884.9-88.7000114.2F16 K17 I18 I20 T24 I26 F44 D79 G85 V86F16-F77 CarbonylContact C-O 3.57Å; K17-F77 PolarHBondContact N-O 2.96Å; I18-F77 HydrophobicContact CB-CD1 3.72Å; I18-F77 HydrophobicContact CB-CE1 3.55Å; I18-F77 HydrophobicContact CB-CE2 4.41Å; I18-F77 HydrophobicContact CB-CG 4.24Å; I18-F77 HydrophobicContact CB-CZ 3.92Å; I18-F77 HydrophobicContact CD1-CD2 4.46Å; I18-F77 HydrophobicContact CD1-CE1 4.4Å; I18-F77 HydrophobicContact CD1-CE2 3.88Å; I18-F77 HydrophobicContact CD1-CZ 3.85Å; I18-F77 HydrophobicContact CG1-CZ 4.49Å; I18-F77 HydrophobicContact CG2-CD1 3.94Å; I18-F77 HydrophobicContact CG2-CE1 3.28Å; I18-F77 HydrophobicContact CG2-CZ 3.69Å; I18-F77 PolarHBondContact N-O 2.79Å; I18-F77 VanDerWaalsContact N-O 3.12Å; I18-F77 VanDerWaalsContact O-CD1 3.3Å; I18-F77 WeakPolarHBondContact O-CD1 3.33Å; I18-F77 PolarHBondContact O-N 2.7Å; I20-F77 HydrophobicContact CD1-CB 4.33Å; I20-F77 HydrophobicContact CD1-CD1 4.44Å; I20-F77 HydrophobicContact CG1-CD1 3.82Å; T24-F77 HydrophobicContact CG2-CE1 3.91Å; T24-F77 HydrophobicContact CG2-CZ 4.26Å; I26-F77 HydrophobicContact CG2-CE2 3.88Å; I26-F77 HydrophobicContact CG2-CZ 3.81Å; F44-F77 HydrophobicContact CD2-CB 4.24Å; F44-F77 HydrophobicContact CD2-CD1 4.46Å; F44-F77 HydrophobicContact CD2-CD2 4.5Å; F44-F77 HydrophobicContact CD2-CG 4.2Å; F44-F77 HydrophobicContact CE2-CB 3.96Å; F44-F77 AromaticContact CE2-CD2 3.97Å; F44-F77 HydrophobicContact CE2-CD2 3.97Å; F44-F77 HydrophobicContact CE2-CG 4Å; F77-D79 HydrophobicContact CD2-CB 4.39Å; F77-D79 HydrophobicContact CE2-CB 4.27Å; F77-G85 CarbonylContact C-O 3.5Å; F77-G85 WeakPolarHBondContact CA-O 3.27Å; F77-G85 VanDerWaalsContact CB-O 3.31Å; F77-G85 WeakPolarHBondContact CB-O 3.47Å; F77-V86 HydrophobicContact CB-CG2 3.78Å
78L96.8Very high96.1Very high8 Ų852.4 Ų52.44%0.04225%0.246CC..EExtended strand (participates in β ladder)trans-133.1141.7164.467.291.8000108V11 R15 F16 E80 L83 L84 G85V11-L78 HydrophobicContact CG1-CD2 3.94Å; R15-L78 HydrophobicContact CB-CD2 3.83Å; F16-L78 HydrophobicContact CD1-CD2 3.75Å; F16-L78 HydrophobicContact CD1-CG 4.14Å; F16-L78 HydrophobicContact CD2-CD2 4.09Å; F16-L78 HydrophobicContact CE1-CD2 3.65Å; F16-L78 HydrophobicContact CE1-CG 4.15Å; F16-L78 HydrophobicContact CE2-CD2 4Å; F16-L78 HydrophobicContact CG-CD2 3.97Å; F16-L78 HydrophobicContact CZ-CD2 3.78Å; L78-E80 HydrophobicContact CD1-CG 4.07Å; L78-L83 HydrophobicContact CD1-CB 4.39Å; L78-L83 HydrophobicContact CD1-CD2 3.85Å; L78-L83 HydrophobicContact CD1-CG 3.97Å; L78-L84 WeakPolarHBondContact O-CD1 3.47Å; L78-G85 PolarHBondContact N-O 2.83Å; L78-G85 PolarHBondContact O-N 2.83Å
79D96.7Very high96.3Very high34 Ų3450.5 Ų50.518%0.18224%0.239CC..EExtended strand (participates in β ladder)trans-131.2119.5172.9173.341000107.1Q29 F77 L84Q29-D79 PolarHBondContact N-OD1 2.97Å; Q29-D79 PolarHBondContact N-OD2 2.66Å; Q29-D79 PolarHBondContact NE2-O 3.33Å; F77-D79 HydrophobicContact CD2-CB 4.39Å; F77-D79 HydrophobicContact CE2-CB 4.27Å; D79-L84 HydrophobicContact CB-CD1 3.7Å
80E96.2Very high96.5Very high67 Ų6744.2 Ų44.231%0.31321%0.206SC..EExtended strand (participates in β ladder)trans-143.4157.7-174.2-60.4-179.7170.200109.7R15 F30 L78 E82 L83R15-E80 IonicContact CZ-OE1 3.85Å; R15-E80 IonicContact CZ-OE2 2.67Å; R15-E80 IonicContact NE-OE1 3.19Å; R15-E80 IonicContact NH2-OE1 3.28Å; R15-E80 PolarHBondContact NH2-OE1 3.13Å; R15-E80 IonicContact NH2-OE2 3.97Å; R15-E80 PolarHBondContact NH2-OE2 3.11Å; F30-E80 VanDerWaalsContact CD1-O 3.25Å; F30-E80 WeakPolarHBondContact CD1-O 3.42Å; F30-E80 WeakPolarHBondContact CE1-O 3.42Å; L78-E80 HydrophobicContact CD1-CG 4.07Å; E80-E82 PolarHBondContact O-N 3.26Å; E80-L83 WeakPolarHBondContact CB-O 3.41Å; E80-L83 PolarHBondContact N-O 3.26Å; E80-L83 CarbonylContact O-C 3.51Å; E80-L83 PolarHBondContact O-N 3.29Å; E80-L83 VanDerWaalsContact O-N 3.09Å; E80-L83 VanDerWaalsContact O-O 3.08Å
81K95.4Very high96.6Very high159 Ų15940.5 Ų40.569%0.69119%0.194SC*.THydrogen-bonded Turntrans-53.4-23-174-61.6-175.6178.4-176.60116.6
82E95.1Very high96.5Very high156 Ų15636.8 Ų36.873%0.72917%0.171SC*.THydrogen-bonded Turntrans-125.42.3-178.1-60.2-174.1142.400113E80 P109E80-E82 PolarHBondContact O-N 3.26Å; E82-P109 VanDerWaalsContact O-CD 3.28Å; E82-P109 WeakPolarHBondContact O-CD 3.5Å
83L97.5Very high96.5Very high16 Ų1635 Ų358%0.08417%0.171CC..EExtended strand (participates in β ladder)trans-159.6123.9-172.7-172.970.6000111.8V11 L78 E80 L106V11-L83 HydrophobicContact CG1-CD2 4.27Å; V11-L83 HydrophobicContact CG2-CD2 3.77Å; L78-L83 HydrophobicContact CD1-CB 4.39Å; L78-L83 HydrophobicContact CD1-CD2 3.85Å; L78-L83 HydrophobicContact CD1-CG 3.97Å; E80-L83 WeakPolarHBondContact CB-O 3.41Å; E80-L83 PolarHBondContact N-O 3.26Å; E80-L83 CarbonylContact O-C 3.51Å; E80-L83 PolarHBondContact O-N 3.29Å; E80-L83 VanDerWaalsContact O-N 3.09Å; E80-L83 VanDerWaalsContact O-O 3.08Å; L83-L106 HydrophobicContact CD1-CB 4.12Å; L83-L106 HydrophobicContact CD1-CD1 4.38Å; L83-L106 HydrophobicContact CD1-CD2 4.21Å; L83-L106 HydrophobicContact CD1-CG 4.47Å
84L97.7Very high96.3Very high0 Ų035.2 Ų35.20%017%0.172CC..EExtended strand (participates in β ladder)trans-113.4128.2167.2174.768.6000108.2I26 P28 F30 I42 F44 L78 D79 L106 I107I26-L84 HydrophobicContact CD1-CD1 3.7Å; I26-L84 HydrophobicContact CD1-CD2 3.82Å; I26-L84 HydrophobicContact CD1-CG 4.43Å; P28-L84 HydrophobicContact CB-CD2 4.14Å; P28-L84 HydrophobicContact CG-CD2 3.95Å; F30-L84 HydrophobicContact CE1-CB 3.81Å; F30-L84 HydrophobicContact CZ-CB 3.66Å; I42-L84 HydrophobicContact CD1-CD2 3.71Å; F44-L84 HydrophobicContact CE2-CD1 4.28Å; F44-L84 HydrophobicContact CZ-CD1 3.9Å; F44-L84 HydrophobicContact CZ-CD2 4.16Å; F44-L84 HydrophobicContact CZ-CG 4.12Å; L78-L84 WeakPolarHBondContact O-CD1 3.47Å; D79-L84 HydrophobicContact CB-CD1 3.7Å; L84-L106 CarbonylContact O-C 3.52Å; L84-L106 WeakPolarHBondContact O-CA 3.47Å; L84-I107 HydrophobicContact CB-CB 4.32Å; L84-I107 HydrophobicContact CD2-CD1 4.25Å; L84-I107 PolarHBondContact N-O 2.74Å; L84-I107 PolarHBondContact O-N 3.45Å
85G97.5Very high96Very high0 Ų040.9 Ų40.90%020%0.204CC..EExtended strand (participates in β ladder)trans-140.2144.9-172.800000113.6F77 L78 R105F77-G85 CarbonylContact C-O 3.5Å; F77-G85 WeakPolarHBondContact CA-O 3.27Å; F77-G85 VanDerWaalsContact CB-O 3.31Å; F77-G85 WeakPolarHBondContact CB-O 3.47Å; L78-G85 PolarHBondContact N-O 2.83Å; L78-G85 PolarHBondContact O-N 2.83Å; G85-R105 CarbonylContact C-O 3.6Å; G85-R105 VanDerWaalsContact CA-O 3.29Å; G85-R105 WeakPolarHBondContact CA-O 3.42Å
86V97.8Very high95.6Very high0 Ų044.4 Ų44.40%024%0.24CC..EExtended strand (participates in β ladder)trans-130128.7165.7177.30000109.3I20 F44 W76 F77 R88 T104 R105I20-V86 HydrophobicContact CD1-CG1 3.81Å; I20-V86 HydrophobicContact CD1-CG2 4.19Å; F44-V86 HydrophobicContact CD1-CG2 3.98Å; F44-V86 HydrophobicContact CD2-CG2 3.81Å; F44-V86 HydrophobicContact CE1-CG2 3.75Å; F44-V86 HydrophobicContact CE2-CG2 3.56Å; F44-V86 HydrophobicContact CG-CG2 4.01Å; F44-V86 HydrophobicContact CZ-CG2 3.53Å; W76-V86 CarbonylContact O-C 3.59Å; W76-V86 VanDerWaalsContact O-CA 3.28Å; W76-V86 WeakPolarHBondContact O-CA 3.31Å; F77-V86 HydrophobicContact CB-CG2 3.78Å; V86-R88 HydrophobicContact CG1-CG 4.04Å; V86-T104 WeakPolarHBondContact O-CA 3.45Å; V86-R105 PolarHBondContact N-O 3.38Å; V86-R105 PolarHBondContact O-N 3.3Å
87Q97.7Very high95.3Very high11 Ų1142.7 Ų42.75%0.05124%0.243CC..EExtended strand (participates in β ladder)trans-104.6132.4166.7-179.2171.899.200108.7S13 F16 S75 W76 T102 M103 T104S13-Q87 PolarHBondContact OG-NE2 3.14Å; S13-Q87 PolarHBondContact OG-OE1 3.41Å; F16-Q87 HydrophobicContact CB-CB 4.38Å; F16-Q87 HydrophobicContact CD1-CB 3.8Å; F16-Q87 HydrophobicContact CD2-CB 4.1Å; F16-Q87 HydrophobicContact CE1-CB 4.04Å; F16-Q87 HydrophobicContact CE2-CB 4.34Å; F16-Q87 HydrophobicContact CG-CB 3.83Å; F16-Q87 HydrophobicContact CZ-CB 4.32Å; S75-Q87 WeakPolarHBondContact CA-O 3.43Å; W76-Q87 PolarHBondContact N-O 2.82Å; W76-Q87 PolarHBondContact O-N 3.04Å; Q87-T102 HydrophobicContact CG-CG2 3.79Å; Q87-M103 CarbonylContact C-O 3.58Å; Q87-M103 WeakPolarHBondContact CA-O 3.28Å; Q87-T104 WeakPolarHBondContact CG-OG1 3.43Å; Q87-T104 PolarHBondContact NE2-OG1 3.34Å
88R97.3Very high95.2Very high1 Ų147.7 Ų47.70%0.00427%0.267CS..EExtended strand (participates in β ladder)trans-115.6125.5176.1-62.2-158.8163.9893.5109.9R45 D48 D50 N65 S75 V86 T102 M103R45-R88 PolarHBondContact O-NE 2.94Å; R45-R88 PolarHBondContact O-NH2 3.33Å; D48-R88 PolarHBondContact O-NH2 3.5Å; D50-R88 VanDerWaalsContact CG-NH2 3.3Å; D50-R88 IonicContact OD1-CZ 2.66Å; D50-R88 IonicContact OD1-NH1 2.71Å; D50-R88 IonicContact OD1-NH2 2.63Å; D50-R88 PolarHBondContact OD1-NH2 3.33Å; D50-R88 IonicContact OD2-CZ 3.65Å; D50-R88 IonicContact OD2-NH1 3.62Å; D50-R88 PolarHBondContact OD2-NH1 3.32Å; D50-R88 IonicContact OD2-NH2 3.69Å; D50-R88 PolarHBondContact OD2-NH2 3.03Å; N65-R88 WeakPolarHBondContact O-CD 3.27Å; N65-R88 PolarHBondContact O-NH1 3.06Å; N65-R88 VanDerWaalsContact O-NH1 3.16Å; S75-R88 WeakPolarHBondContact OG-CD 3.46Å; S75-R88 WeakPolarHBondContact OG-CG 3.37Å; S75-R88 PolarHBondContact OG-NE 3.03Å; V86-R88 HydrophobicContact CG1-CG 4.04Å; R88-T102 WeakPolarHBondContact O-CA 3.48Å; R88-M103 PolarHBondContact N-O 2.95Å; R88-M103 PolarHBondContact O-N 3.29Å
89N97Very high95.1Very high43 Ų4348.4 Ų48.423%0.2327%0.271CS..EExtended strand (participates in β ladder)trans-101.7121.7166.3-66.9-66.2000108.1S73 E74 T100 A101 T102S73-N89 CarbonylContact C-O 3.48Å; S73-N89 WeakPolarHBondContact CA-O 3.31Å; S73-N89 PolarHBondContact OG-O 2.97Å; E74-N89 PolarHBondContact N-O 2.88Å; E74-N89 PolarHBondContact O-N 2.99Å; N89-T100 HydrophobicContact CB-CG2 4.42Å; N89-A101 CarbonylContact C-O 3.59Å; N89-A101 WeakPolarHBondContact CA-O 3.44Å; N89-T102 WeakPolarHBondContact OD1-CB 3.29Å; N89-T102 VanDerWaalsContact OD1-CG2 3.24Å; N89-T102 WeakPolarHBondContact OD1-CG2 3.43Å; N89-T102 PolarHBondContact OD1-OG1 2.96Å
90S96.8Very high95.1Very high3 Ų349.6 Ų49.62%0.02128%0.28CS..EExtended strand (participates in β ladder)trans-125.9119.3179.6-66.40000110.5K72 S73 T100 A101K72-S90 CarbonylContact O-C 3.55Å; K72-S90 WeakPolarHBondContact O-CA 3.37Å; S73-S90 PolarHBondContact OG-OG 2.92Å; S90-T100 WeakPolarHBondContact O-CA 3.48Å; S90-A101 PolarHBondContact N-O 2.88Å; S90-A101 PolarHBondContact O-N 2.85Å
91S96.2Very high95.2Very high14 Ų1446.5 Ų46.510%0.09827%0.265CS..EExtended strand (participates in β ladder)trans-88.2138.7174.1-50.90000109.6Y70 T71 K72 V99 T100Y70-S91 CarbonylContact C-O 3.59Å; Y70-S91 VanDerWaalsContact CA-O 3.27Å; Y70-S91 WeakPolarHBondContact CA-O 3.43Å; Y70-S91 VanDerWaalsContact CB-O 3.31Å; Y70-S91 WeakPolarHBondContact CB-O 3.5Å; T71-S91 PolarHBondContact N-O 2.93Å; T71-S91 VanDerWaalsContact OG1-C 3.23Å; T71-S91 PolarHBondContact OG1-O 3.09Å; K72-S91 PolarHBondContact N-O 2.98Å; K72-S91 PolarHBondContact O-N 2.85Å; S91-V99 CarbonylContact C-O 3.58Å; S91-V99 WeakPolarHBondContact CA-O 3.42Å; S91-T100 PolarHBondContact OG-OG1 2.75Å
92I94.2Very high95.3Very high2 Ų239.9 Ų39.91%0.0124%0.238CC..EExtended strand (participates in β ladder)trans-140.6131-174.5-59158.5000108.1I67 V94 E98 V99 I124I67-I92 HydrophobicContact CB-CD1 3.99Å; I67-I92 HydrophobicContact CD1-CD1 3.97Å; I67-I92 HydrophobicContact CG2-CD1 3.51Å; I92-V94 HydrophobicContact CG2-CG2 3.82Å; I92-V94 PolarHBondContact O-N 3.46Å; I92-E98 WeakPolarHBondContact O-CA 3.29Å; I92-V99 PolarHBondContact N-O 2.82Å; I92-V99 PolarHBondContact O-N 2.98Å; I92-I124 HydrophobicContact CD1-CD1 3.73Å; I92-I124 HydrophobicContact CD1-CG1 4.05Å; I92-I124 HydrophobicContact CD1-CG2 4.32Å
93S93.8Very high95.4Very high68 Ų6832.6 Ų32.648%0.47620%0.204SC..EExtended strand (participates in β ladder)trans-79.2118.4170.3-1730000110.1
94V90.9Very high95.4Very high19 Ų1931.9 Ų31.912%0.11520%0.201CC..EExtended strand (participates in β ladder)trans-125.1117.2175.9-1740000109.2I92 G96 A97 V99 K123I92-V94 HydrophobicContact CG2-CG2 3.82Å; I92-V94 PolarHBondContact O-N 3.46Å; V94-G96 PolarHBondContact O-N 3.5Å; V94-A97 PolarHBondContact N-O 2.97Å; V94-A97 PolarHBondContact O-N 3.38Å; V94-A97 VanDerWaalsContact O-N 3.08Å; V94-A97 VanDerWaalsContact O-O 3.14Å; V94-V99 HydrophobicContact CG2-CG2 3.88Å; V94-K123 HydrophobicContact CB-CB 4.39Å; V94-K123 HydrophobicContact CG1-CB 3.87Å
95N88.9Confident95.4Very high165 Ų16531.9 Ų31.988%0.88220%0.201SC*.THydrogen-bonded Turntrans52.338.5-175.6-58-20.7000113.1A97N95-A97 VanDerWaalsContact C-N 3.27Å; N95-A97 PolarHBondContact O-N 3.31Å
96G88.8Confident95.5Very high74 Ų7432.1 Ų32.176%0.76320%0.202SC*.THydrogen-bonded Turntrans80-5-179.600000115.5V94V94-G96 PolarHBondContact O-N 3.5Å
97A92.4Very high95.5Very high43 Ų4332.1 Ų32.136%0.35520%0.202SC..EExtended strand (participates in β ladder)trans-103.4128.1173.600000110.3V94 N95V94-A97 PolarHBondContact N-O 2.97Å; V94-A97 PolarHBondContact O-N 3.38Å; V94-A97 VanDerWaalsContact O-N 3.08Å; V94-A97 VanDerWaalsContact O-O 3.14Å; N95-A97 VanDerWaalsContact C-N 3.27Å; N95-A97 PolarHBondContact O-N 3.31Å
98E94.2Very high95.4Very high119 Ų11933.8 Ų33.856%0.55621%0.21SC*.EExtended strand (participates in β ladder)trans-73.9131.1172.8-169.5165.278.100110.7T71 I92T71-E98 PolarHBondContact OG1-OE2 2.8Å; I92-E98 WeakPolarHBondContact O-CA 3.29Å
99V95.6Very high95.2Very high23 Ų2336.3 Ų36.314%0.13923%0.226CC..EExtended strand (participates in β ladder)trans-122.8139.7171.4-62.50000108.9S91 I92 V94 P121 K123 I124S91-V99 CarbonylContact C-O 3.58Å; S91-V99 WeakPolarHBondContact CA-O 3.42Å; I92-V99 PolarHBondContact N-O 2.82Å; I92-V99 PolarHBondContact O-N 2.98Å; V94-V99 HydrophobicContact CG2-CG2 3.88Å; V99-P121 HydrophobicContact CB-CB 4.02Å; V99-P121 HydrophobicContact CB-CG 3.99Å; V99-P121 HydrophobicContact CG1-CB 4.49Å; V99-P121 HydrophobicContact CG2-CB 4.03Å; V99-P121 HydrophobicContact CG2-CG 4.22Å; V99-K123 HydrophobicContact CG1-CD 4.42Å; V99-I124 HydrophobicContact CG2-CD1 4.34Å; V99-I124 HydrophobicContact CG2-CG1 4.1Å
100T96.8Very high94.9Very high59 Ų5938.7 Ų38.736%0.36224%0.239SC..EExtended strand (participates in β ladder)trans-105.1132175.6-63.40000110N89 S90 S91 N119 P121N89-T100 HydrophobicContact CB-CG2 4.42Å; S90-T100 WeakPolarHBondContact O-CA 3.48Å; S91-T100 PolarHBondContact OG-OG1 2.75Å; T100-N119 PolarHBondContact O-ND2 3.23Å; T100-P121 VanDerWaalsContact O-CG 3.3Å; T100-P121 WeakPolarHBondContact O-CG 3.2Å
101A97.3Very high94.7Very high1 Ų139.2 Ų39.21%0.00825%0.245CC..EExtended strand (participates in β ladder)trans-108151.5170.900000110.4I67 N89 S90 N119 I124I67-A101 HydrophobicContact CD1-CB 3.32Å; N89-A101 CarbonylContact C-O 3.59Å; N89-A101 WeakPolarHBondContact CA-O 3.44Å; S90-A101 PolarHBondContact N-O 2.88Å; S90-A101 PolarHBondContact O-N 2.85Å; A101-N119 CarbonylContact C-O 3.59Å; A101-N119 VanDerWaalsContact CA-O 3.23Å; A101-N119 WeakPolarHBondContact CA-O 3.2Å; A101-N119 WeakPolarHBondContact CB-O 3.43Å; A101-I124 HydrophobicContact CB-CD1 3.88Å
102T97.6Very high94.6Very high20 Ų2040.4 Ų40.412%0.12325%0.248CC..EExtended strand (participates in β ladder)trans-130.4125.8179.6-53.20000109.2Q87 R88 N89 D118 N119Q87-T102 HydrophobicContact CG-CG2 3.79Å; R88-T102 WeakPolarHBondContact O-CA 3.48Å; N89-T102 WeakPolarHBondContact OD1-CB 3.29Å; N89-T102 VanDerWaalsContact OD1-CG2 3.24Å; N89-T102 WeakPolarHBondContact OD1-CG2 3.43Å; N89-T102 PolarHBondContact OD1-OG1 2.96Å; T102-D118 HydrophobicContact CG2-CB 3.74Å; T102-D118 PolarHBondContact O-N 2.82Å; T102-D118 VanDerWaalsContact O-N 3.13Å; T102-N119 PolarHBondContact N-O 2.71Å; T102-N119 PolarHBondContact O-N 3.3Å; T102-N119 VanDerWaalsContact O-N 3.11Å
103M97.9Very high94.7Very high3 Ų340.4 Ų40.42%0.01525%0.248CC..EExtended strand (participates in β ladder)trans-131.6133.1-177.5-56.2176.378.900109.4I67 Q87 R88 Y117 I120 S131 I155I67-M103 HydrophobicContact CD1-SD 3.99Å; I67-M103 HydrophobicContact CG1-SD 3.42Å; I67-M103 WeakPolarHBondContact CG1-SD 3.4Å; Q87-M103 CarbonylContact C-O 3.58Å; Q87-M103 WeakPolarHBondContact CA-O 3.28Å; R88-M103 PolarHBondContact N-O 2.95Å; R88-M103 PolarHBondContact O-N 3.29Å; M103-Y117 HydrophobicContact CB-CD1 4.49Å; M103-Y117 HydrophobicContact CE-CD1 3.77Å; M103-Y117 HydrophobicContact CE-CE1 3.59Å; M103-Y117 HydrophobicContact CG-CD1 4.26Å; M103-I120 HydrophobicContact CG-CD1 3.88Å; M103-I120 HydrophobicContact SD-CD1 4.38Å; M103-S131 WeakPolarHBondContact CE-OG 3.26Å; M103-I155 HydrophobicContact CE-CG2 4.12Å
104T98Very high94.9Very high1 Ų137.3 Ų37.31%0.00623%0.227CC..EExtended strand (participates in β ladder)trans-122.2123.6-177.2-60.80000110.8F16 V86 Q87 L106 F115 Y116 D118F16-T104 HydrophobicContact CE1-CG2 4.05Å; F16-T104 HydrophobicContact CE2-CG2 4.27Å; F16-T104 HydrophobicContact CZ-CG2 3.49Å; F16-T104 VanDerWaalsContact CZ-CG2 3.49Å; V86-T104 WeakPolarHBondContact O-CA 3.45Å; Q87-T104 WeakPolarHBondContact CG-OG1 3.43Å; Q87-T104 PolarHBondContact NE2-OG1 3.34Å; T104-L106 HydrophobicContact CG2-CD2 3.94Å; T104-L106 HydrophobicContact CG2-CG 4.3Å; T104-F115 CarbonylContact O-C 3.55Å; T104-F115 WeakPolarHBondContact O-CA 3.29Å; T104-Y116 PolarHBondContact N-O 2.99Å; T104-Y116 PolarHBondContact O-N 3.35Å; T104-D118 WeakPolarHBondContact CB-OD2 3.27Å; T104-D118 PolarHBondContact N-OD2 2.75Å; T104-D118 VanDerWaalsContact OG1-CG 3.31Å; T104-D118 PolarHBondContact OG1-OD1 2.96Å; T104-D118 PolarHBondContact OG1-OD2 3.16Å
105R97.7Very high95.3Very high0 Ų036.4 Ų36.40%022%0.221CC..EExtended strand (participates in β ladder)trans-107.5129.8172.6175.8-82-49.7-64.6-7.8110.3F44 D50 I63 N65 G85 V86 V113 S114 F115F44-R105 VanDerWaalsContact CE1-NH2 3.3Å; D50-R105 VanDerWaalsContact CG-NH2 3.3Å; D50-R105 IonicContact OD1-NH2 2.67Å; D50-R105 IonicContact OD2-CZ 3.63Å; D50-R105 IonicContact OD2-NH1 3.66Å; D50-R105 PolarHBondContact OD2-NH1 2.85Å; D50-R105 IonicContact OD2-NH2 2.68Å; D50-R105 PolarHBondContact OD2-NH2 3.26Å; I63-R105 HydrophobicContact CG2-CG 4Å; I63-R105 VanDerWaalsContact CG2-NH1 3.33Å; N65-R105 HydrophobicContact CB-CB 4.09Å; G85-R105 CarbonylContact C-O 3.6Å; G85-R105 VanDerWaalsContact CA-O 3.29Å; G85-R105 WeakPolarHBondContact CA-O 3.42Å; V86-R105 PolarHBondContact N-O 3.38Å; V86-R105 PolarHBondContact O-N 3.3Å; R105-V113 HydrophobicContact CG-CG1 4.38Å; R105-S114 CarbonylContact C-O 3.59Å; R105-S114 WeakPolarHBondContact CA-O 3.43Å; R105-F115 HydrophobicContact CB-CD1 3.99Å; R105-F115 HydrophobicContact CB-CE1 4.27Å; R105-F115 HydrophobicContact CG-CD1 3.78Å; R105-F115 HydrophobicContact CG-CE1 3.66Å
106L98Very high95.7Very high5 Ų529.3 Ų29.33%0.02618%0.182CC..EExtended strand (participates in β ladder)trans-118.2150.9175.5-54.1178.1000111P10 V11 F16 L83 L84 T104 V113 S114P10-L106 HydrophobicContact CB-CD1 4.11Å; P10-L106 HydrophobicContact CG-CD1 3.82Å; V11-L106 HydrophobicContact CG2-CD1 3.57Å; V11-L106 HydrophobicContact CG2-CD2 3.88Å; V11-L106 HydrophobicContact CG2-CG 4.39Å; F16-L106 HydrophobicContact CE1-CD2 4.42Å; F16-L106 HydrophobicContact CZ-CD2 4.08Å; L83-L106 HydrophobicContact CD1-CB 4.12Å; L83-L106 HydrophobicContact CD1-CD1 4.38Å; L83-L106 HydrophobicContact CD1-CD2 4.21Å; L83-L106 HydrophobicContact CD1-CG 4.47Å; L84-L106 CarbonylContact O-C 3.52Å; L84-L106 WeakPolarHBondContact O-CA 3.47Å; T104-L106 HydrophobicContact CG2-CD2 3.94Å; T104-L106 HydrophobicContact CG2-CG 4.3Å; L106-V113 WeakPolarHBondContact O-CA 3.39Å; L106-S114 PolarHBondContact N-O 2.97Å; L106-S114 PolarHBondContact O-N 2.92Å
107I97.9Very high96.2Very high0 Ų025.8 Ų25.80%015%0.146CC..EExtended strand (participates in β ladder)trans-135.2136.4173.2-53.3-179.3000107.9F30 F32 I42 I63 L84 K112 V113F30-I107 HydrophobicContact CE2-CG2 4.45Å; F32-I107 HydrophobicContact CD1-CG2 4.32Å; F32-I107 HydrophobicContact CD2-CG2 3.95Å; F32-I107 HydrophobicContact CE1-CG2 4.03Å; F32-I107 HydrophobicContact CE2-CG2 3.62Å; F32-I107 HydrophobicContact CG-CG2 4.28Å; F32-I107 HydrophobicContact CZ-CD1 4.15Å; F32-I107 HydrophobicContact CZ-CG2 3.67Å; I42-I107 HydrophobicContact CD1-CD1 4.09Å; I63-I107 HydrophobicContact CD1-CD1 3.66Å; L84-I107 HydrophobicContact CB-CB 4.32Å; L84-I107 HydrophobicContact CD2-CD1 4.25Å; L84-I107 PolarHBondContact N-O 2.74Å; L84-I107 PolarHBondContact O-N 3.45Å; I107-K112 WeakPolarHBondContact CA-O 3.36Å; I107-V113 HydrophobicContact CG1-CG2 4.34Å
108H95.9Very high96.5Very high46 Ų4625.3 Ų25.321%0.21314%0.137CC..  trans-114.5160179.3-62.2-82000112N110 G111 K112H108-N110 WeakPolarHBondContact CB-OD1 3.02Å; H108-N110 PolarHBondContact O-N 2.78Å; H108-N110 VanDerWaalsContact O-N 3.12Å; H108-G111 PolarHBondContact O-N 3.04Å; H108-K112 HydrophobicContact CB-CB 4.42Å; H108-K112 WeakPolarHBondContact CD2-CE 3.36Å; H108-K112 PolarHBondContact N-O 2.86Å
109P93.7Very high96.6Very high55 Ų5522.9 Ų22.936%0.35713%0.128SC..THydrogen-bonded Turntrans-55.7-28179.1-27.933.6000115.9F30 F32 E82 G111F30-P109 HydrophobicContact CB-CB 4.45Å; F30-P109 HydrophobicContact CB-CG 4.18Å; F30-P109 HydrophobicContact CD1-CG 4.26Å; F30-P109 HydrophobicContact CD2-CB 3.92Å; F30-P109 HydrophobicContact CD2-CG 3.79Å; F30-P109 HydrophobicContact CE2-CB 4.48Å; F30-P109 HydrophobicContact CE2-CG 4.2Å; F30-P109 HydrophobicContact CG-CB 4.28Å; F30-P109 HydrophobicContact CG-CG 3.81Å; F32-P109 WeakPolarHBondContact CB-O 3.08Å; E82-P109 VanDerWaalsContact O-CD 3.28Å; E82-P109 WeakPolarHBondContact O-CD 3.5Å; P109-G111 PolarHBondContact O-N 2.98Å
110N90.3Very high96.7Very high93 Ų9322.3 Ų22.350%0.49712%0.124SC..THydrogen-bonded Turntrans-777.6174.976.3-29.4000113.9H108 K112 E164H108-N110 WeakPolarHBondContact CB-OD1 3.02Å; H108-N110 PolarHBondContact O-N 2.78Å; H108-N110 VanDerWaalsContact O-N 3.12Å; N110-K112 VanDerWaalsContact C-N 3.26Å; N110-K112 PolarHBondContact O-N 2.82Å; N110-K112 WeakPolarHBondContact OD1-CB 3.01Å; N110-K112 PolarHBondContact OD1-N 2.8Å; N110-K112 VanDerWaalsContact OD1-N 3.11Å; N110-E164 PolarHBondContact ND2-OE1 2.82Å; N110-E164 VanDerWaalsContact ND2-OE1 3.15Å
111G92.4Very high96.7Very high13 Ų1320.6 Ų20.613%0.13411%0.114CC..SBendtrans77.23.4-176.100000114.6H108 P109 V113H108-G111 PolarHBondContact O-N 3.04Å; P109-G111 PolarHBondContact O-N 2.98Å; G111-V113 PolarHBondContact O-N 2.86Å
112K94.3Very high96.5Very high39 Ų3927.6 Ų27.617%0.1716%0.157CC..  trans-65.8125174.7-170.5-175.569.9166.70109.9I107 H108 N110 E162 Y163 E164I107-K112 WeakPolarHBondContact CA-O 3.36Å; H108-K112 HydrophobicContact CB-CB 4.42Å; H108-K112 WeakPolarHBondContact CD2-CE 3.36Å; H108-K112 PolarHBondContact N-O 2.86Å; N110-K112 VanDerWaalsContact C-N 3.26Å; N110-K112 PolarHBondContact O-N 2.82Å; N110-K112 WeakPolarHBondContact OD1-CB 3.01Å; N110-K112 PolarHBondContact OD1-N 2.8Å; N110-K112 VanDerWaalsContact OD1-N 3.11Å; K112-E162 HydrophobicContact CD-CB 4.47Å; K112-E162 WeakPolarHBondContact CE-OE1 3.36Å; K112-E162 IonicContact NZ-OE1 3.84Å; K112-E162 PolarHBondContact NZ-OE1 3.14Å; K112-Y163 CarbonylContact C-O 3.56Å; K112-Y163 VanDerWaalsContact CA-O 3.27Å; K112-Y163 WeakPolarHBondContact CA-O 3.48Å; K112-Y163 WeakPolarHBondContact CG-O 3.42Å; K112-E164 HydrophobicContact CG-CB 4.27Å
113V97.5Very high96.3Very high3 Ų332.5 Ų32.52%0.01818%0.177CC..EExtended strand (participates in β ladder)trans-107.1125.2173.3-177.40000108.3I63 R105 L106 I107 G111 F115 I133 Y163I63-V113 HydrophobicContact CD1-CG1 4.45Å; I63-V113 HydrophobicContact CD1-CG2 4.43Å; I63-V113 HydrophobicContact CG2-CG1 4.46Å; R105-V113 HydrophobicContact CG-CG1 4.38Å; L106-V113 WeakPolarHBondContact O-CA 3.39Å; I107-V113 HydrophobicContact CG1-CG2 4.34Å; G111-V113 PolarHBondContact O-N 2.86Å; V113-F115 HydrophobicContact CG1-CD1 4.4Å; V113-F115 HydrophobicContact CG1-CE1 3.82Å; V113-F115 HydrophobicContact CG1-CZ 4.4Å; V113-I133 HydrophobicContact CG1-CG2 4.23Å; V113-Y163 PolarHBondContact N-O 2.9Å; V113-Y163 PolarHBondContact O-N 3.3Å
114S97.7Very high96.1Very high3 Ų333 Ų332%0.02118%0.179CC..EExtended strand (participates in β ladder)trans-120.1136.7178-59.90000111.1R105 L106 V161 E162R105-S114 CarbonylContact C-O 3.59Å; R105-S114 WeakPolarHBondContact CA-O 3.43Å; L106-S114 PolarHBondContact N-O 2.97Å; L106-S114 PolarHBondContact O-N 2.92Å; S114-V161 CarbonylContact C-O 3.39Å; S114-V161 VanDerWaalsContact CA-O 3.24Å; S114-V161 WeakPolarHBondContact CA-O 3.47Å; S114-E162 PolarHBondContact OG-OE1 2.7Å
115F98.5Very high96Very high0 Ų038.9 Ų38.90%021%0.207CC..EExtended strand (participates in β ladder)trans-109.8124.8169.4-55.2-32.4000108.8I63 F64 N65 T104 R105 V113 Y117 I133 V150 L160 V161 Y163I63-F115 HydrophobicContact CG2-CE1 3.61Å; I63-F115 HydrophobicContact CG2-CZ 3.84Å; F64-F115 WeakPolarHBondContact O-CZ 3.46Å; N65-F115 HydrophobicContact CB-CD1 4.14Å; N65-F115 HydrophobicContact CB-CE1 4.11Å; T104-F115 CarbonylContact O-C 3.55Å; T104-F115 WeakPolarHBondContact O-CA 3.29Å; R105-F115 HydrophobicContact CB-CD1 3.99Å; R105-F115 HydrophobicContact CB-CE1 4.27Å; R105-F115 HydrophobicContact CG-CD1 3.78Å; R105-F115 HydrophobicContact CG-CE1 3.66Å; V113-F115 HydrophobicContact CG1-CD1 4.4Å; V113-F115 HydrophobicContact CG1-CE1 3.82Å; V113-F115 HydrophobicContact CG1-CZ 4.4Å; F115-Y117 HydrophobicContact CB-CE1 4.15Å; F115-I133 HydrophobicContact CZ-CG2 3.92Å; F115-V150 HydrophobicContact CD2-CG2 3.87Å; F115-V150 HydrophobicContact CE2-CG2 4.21Å; F115-L160 CarbonylContact O-C 3.59Å; F115-L160 WeakPolarHBondContact O-CA 3.27Å; F115-V161 HydrophobicContact CB-CB 4.47Å; F115-V161 PolarHBondContact N-O 2.79Å; F115-V161 PolarHBondContact O-N 2.81Å; F115-Y163 AromaticContact CD2-CE2 3.75Å; F115-Y163 HydrophobicContact CD2-CE2 3.75Å; F115-Y163 HydrophobicContact CE2-CD2 4.41Å; F115-Y163 AromaticContact CE2-CE2 3.49Å; F115-Y163 HydrophobicContact CE2-CE2 3.49Å; F115-Y163 VanDerWaalsContact CE2-CE2 3.49Å; F115-Y163 HydrophobicContact CZ-CE2 4.16Å
116Y98.5Very high95.9Very high16 Ų1643.6 Ų43.66%0.06323%0.229CC..EExtended strand (participates in β ladder)trans-111.9144.8167.8-175.8-107.2000108.9Q7 P8 Q9 P10 T104 D118 L160Q7-Y116 HydrophobicContact CB-CE2 4.25Å; Q7-Y116 WeakPolarHBondContact O-CE2 3.33Å; Q7-Y116 PolarHBondContact O-OH 2.96Å; P8-Y116 WeakPolarHBondContact O-CE2 3.46Å; Q9-Y116 HydrophobicContact CB-CE1 3.91Å; Q9-Y116 HydrophobicContact CG-CD1 4.22Å; Q9-Y116 HydrophobicContact CG-CE1 3.87Å; Q9-Y116 PolarHBondContact N-OH 3.07Å; P10-Y116 VanDerWaalsContact CD-CG 3.5Å; P10-Y116 HydrophobicContact CG-CD1 4.49Å; P10-Y116 HydrophobicContact CG-CD2 4.49Å; P10-Y116 HydrophobicContact CG-CG 4.09Å; T104-Y116 PolarHBondContact N-O 2.99Å; T104-Y116 PolarHBondContact O-N 3.35Å; Y116-D118 HydrophobicContact CD1-CB 4.27Å; Y116-D118 WeakPolarHBondContact CD1-OD1 3.48Å; Y116-D118 HydrophobicContact CE1-CB 4.09Å; Y116-L160 HydrophobicContact CD2-CB 4.19Å; Y116-L160 HydrophobicContact CD2-CD1 4.23Å
117Y98.4Very high95.7Very high0 Ų046.7 Ų46.70%025%0.25CS..EExtended strand (participates in β ladder)trans-114.695.5177.6-49.6-62.4000108.6M103 F115 I120 S131 I155 S157 G158 T159 V161M103-Y117 HydrophobicContact CB-CD1 4.49Å; M103-Y117 HydrophobicContact CE-CD1 3.77Å; M103-Y117 HydrophobicContact CE-CE1 3.59Å; M103-Y117 HydrophobicContact CG-CD1 4.26Å; F115-Y117 HydrophobicContact CB-CE1 4.15Å; Y117-I120 HydrophobicContact CD1-CD1 4.38Å; Y117-I120 HydrophobicContact CG-CG1 4.37Å; Y117-S131 VanDerWaalsContact OH-CB 3.25Å; Y117-S131 WeakPolarHBondContact OH-CB 3.25Å; Y117-S131 PolarHBondContact OH-OG 3.19Å; Y117-I155 HydrophobicContact CD1-CG2 3.83Å; Y117-I155 HydrophobicContact CD2-CG2 4.28Å; Y117-I155 HydrophobicContact CE1-CG1 4.5Å; Y117-I155 HydrophobicContact CE1-CG2 3.75Å; Y117-I155 HydrophobicContact CE2-CB 4.27Å; Y117-I155 HydrophobicContact CE2-CG1 4.2Å; Y117-I155 HydrophobicContact CE2-CG2 4.2Å; Y117-I155 HydrophobicContact CG-CG2 4.11Å; Y117-S157 CarbonylContact O-C 3.57Å; Y117-S157 VanDerWaalsContact O-CA 3.29Å; Y117-S157 WeakPolarHBondContact O-CA 3.37Å; Y117-G158 PolarHBondContact O-N 2.91Å; Y117-T159 VanDerWaalsContact CD2-O 3.29Å; Y117-T159 WeakPolarHBondContact CD2-O 3.44Å; Y117-T159 PolarHBondContact N-O 3.04Å; Y117-T159 VanDerWaalsContact N-O 3.14Å; Y117-V161 HydrophobicContact CE2-CG2 4Å
118D97.6Very high95.6Very high33 Ų3347.7 Ų47.718%0.17626%0.255CS..EExtended strand (participates in β ladder)trans-65.5-42.5-175.7-44.2-107.3000110.7Q9 T102 T104 Y116Q9-D118 WeakPolarHBondContact CG-OD1 3.45Å; Q9-D118 PolarHBondContact NE2-OD1 3.26Å; T102-D118 HydrophobicContact CG2-CB 3.74Å; T102-D118 PolarHBondContact O-N 2.82Å; T102-D118 VanDerWaalsContact O-N 3.13Å; T104-D118 WeakPolarHBondContact CB-OD2 3.27Å; T104-D118 PolarHBondContact N-OD2 2.75Å; T104-D118 VanDerWaalsContact OG1-CG 3.31Å; T104-D118 PolarHBondContact OG1-OD1 2.96Å; T104-D118 PolarHBondContact OG1-OD2 3.16Å; Y116-D118 HydrophobicContact CD1-CB 4.27Å; Y116-D118 WeakPolarHBondContact CD1-OD1 3.48Å; Y116-D118 HydrophobicContact CE1-CB 4.09Å
119N97.2Very high95.6Very high67 Ų6746 Ų4636%0.35825%0.247SC..EExtended strand (participates in β ladder)trans-151.2120.5173.3178.934.9000112.1T100 A101 T102T100-N119 PolarHBondContact O-ND2 3.23Å; A101-N119 CarbonylContact C-O 3.59Å; A101-N119 VanDerWaalsContact CA-O 3.23Å; A101-N119 WeakPolarHBondContact CA-O 3.2Å; A101-N119 WeakPolarHBondContact CB-O 3.43Å; T102-N119 PolarHBondContact N-O 2.71Å; T102-N119 PolarHBondContact O-N 3.3Å; T102-N119 VanDerWaalsContact O-N 3.11Å
120I97.4Very high95.8Very high11 Ų1145.2 Ų45.26%0.05624%0.239CC..  trans-120.899.9168.9-51.4-66.2000108.5I67 M103 Y117 T122 L129 I155 S157I67-I120 HydrophobicContact CD1-CD1 4.46Å; M103-I120 HydrophobicContact CG-CD1 3.88Å; M103-I120 HydrophobicContact SD-CD1 4.38Å; Y117-I120 HydrophobicContact CD1-CD1 4.38Å; Y117-I120 HydrophobicContact CG-CG1 4.37Å; I120-T122 PolarHBondContact O-N 3.21Å; I120-L129 HydrophobicContact CD1-CD2 4.44Å; I120-L129 HydrophobicContact CG2-CD1 4.11Å; I120-L129 HydrophobicContact CG2-CD2 3.9Å; I120-I155 HydrophobicContact CD1-CG2 4.08Å; I120-I155 HydrophobicContact CG1-CG2 4.24Å; I120-S157 PolarHBondContact N-OG 3.47Å
121P96.2Very high96.1Very high23 Ų2341.1 Ų41.115%0.14922%0.218CC..  trans-52.7126.2172.3-28.634.1000112.4V99 T100 K123 I124V99-P121 HydrophobicContact CB-CB 4.02Å; V99-P121 HydrophobicContact CB-CG 3.99Å; V99-P121 HydrophobicContact CG1-CB 4.49Å; V99-P121 HydrophobicContact CG2-CB 4.03Å; V99-P121 HydrophobicContact CG2-CG 4.22Å; T100-P121 VanDerWaalsContact O-CG 3.3Å; T100-P121 WeakPolarHBondContact O-CG 3.2Å; P121-K123 PolarHBondContact O-N 3.46Å; P121-I124 HydrophobicContact CB-CD1 4.01Å; P121-I124 HydrophobicContact CB-CG1 4.3Å; P121-I124 HydrophobicContact CG-CD1 4.03Å; P121-I124 PolarHBondContact O-N 2.89Å
122T94.5Very high96.4Very high148 Ų14842 Ų4291%0.90822%0.218SC*.THydrogen-bonded Turntrans-63.5-4.7-176.252.50000115.3I120I120-T122 PolarHBondContact O-N 3.21Å
123K93.6Very high96.5Very high124 Ų12440.8 Ų40.854%0.53921%0.213SC..THydrogen-bonded Turntrans-85.6-17.9174.9-56.3-177.4180177.80113.2V94 V99 P121V94-K123 HydrophobicContact CB-CB 4.39Å; V94-K123 HydrophobicContact CG1-CB 3.87Å; V99-K123 HydrophobicContact CG1-CD 4.42Å; P121-K123 PolarHBondContact O-N 3.46Å
124I93.9Very high96.5Very high14 Ų1441 Ų417%0.07221%0.214CC..SBendtrans-74.1136-179.5-61.5166.1000108.9I67 I92 V99 A101 P121 Q128 L129I67-I124 HydrophobicContact CD1-CD1 4.05Å; I67-I124 HydrophobicContact CG2-CG2 4.03Å; I92-I124 HydrophobicContact CD1-CD1 3.73Å; I92-I124 HydrophobicContact CD1-CG1 4.05Å; I92-I124 HydrophobicContact CD1-CG2 4.32Å; V99-I124 HydrophobicContact CG2-CD1 4.34Å; V99-I124 HydrophobicContact CG2-CG1 4.1Å; A101-I124 HydrophobicContact CB-CD1 3.88Å; P121-I124 HydrophobicContact CB-CD1 4.01Å; P121-I124 HydrophobicContact CB-CG1 4.3Å; P121-I124 HydrophobicContact CG-CD1 4.03Å; P121-I124 PolarHBondContact O-N 2.89Å; I124-Q128 HydrophobicContact CG2-CB 4.08Å; I124-L129 HydrophobicContact CG2-CD2 3.76Å; I124-L129 HydrophobicContact CG2-CG 4.23Å
125E94.6Very high96.3Very high124 Ų12440.8 Ų40.858%0.57921%0.213SC*.  trans-71.7143.5178.8-66.5-174.2-174.700112.3S127 Q128E125-S127 WeakPolarHBondContact CB-OG 3.42Å; E125-S127 PolarHBondContact O-N 3.43Å; E125-S127 PolarHBondContact OE2-OG 3.4Å; E125-Q128 HydrophobicContact CB-CG 4.25Å; E125-Q128 PolarHBondContact O-N 3.44Å
126E95.5Very high96.1Very high99 Ų9942.3 Ų42.346%0.46322%0.221SC..THydrogen-bonded Turntrans-57.5-21170.7-75.9-163.1-164.500112.9Q128 A152 K153 K156E126-Q128 VanDerWaalsContact C-N 3.35Å; E126-A152 HydrophobicContact CB-CB 3.6Å; E126-A152 HydrophobicContact CG-CB 3.86Å; E126-A152 WeakPolarHBondContact O-CB 3.24Å; E126-A152 WeakPolarHBondContact OE2-CB 3.32Å; E126-K153 VanDerWaalsContact OE1-CA 3.27Å; E126-K153 WeakPolarHBondContact OE1-CA 3.32Å; E126-K153 PolarHBondContact OE2-N 2.95Å; E126-K156 IonicContact OE1-NZ 3.74Å
127S94.6Very high95.5Very high69 Ų6944.9 Ų44.948%0.48324%0.235SC..THydrogen-bonded Turntrans-65.3-32.7173.769.80000113.6E125E125-S127 WeakPolarHBondContact CB-OG 3.42Å; E125-S127 PolarHBondContact O-N 3.43Å; E125-S127 PolarHBondContact OE2-OG 3.4Å
128Q94.9Very high94.8Very high22 Ų2250.8 Ų50.810%0.10327%0.266CS..THydrogen-bonded Turntrans-84.9-32.2-174.4-62.2178.5-95.300112.2I67 K68 I124 E125 E126 Q130I67-Q128 WeakPolarHBondContact CA-O 3.28Å; I67-Q128 HydrophobicContact CG2-CB 3.58Å; K68-Q128 HydrophobicContact CB-CB 4.48Å; K68-Q128 PolarHBondContact N-O 3.08Å; K68-Q128 PolarHBondContact O-NE2 3.02Å; I124-Q128 HydrophobicContact CG2-CB 4.08Å; E125-Q128 HydrophobicContact CB-CG 4.25Å; E125-Q128 PolarHBondContact O-N 3.44Å; E126-Q128 VanDerWaalsContact C-N 3.35Å; Q128-Q130 PolarHBondContact O-N 3.19Å
129L96.5Very high93.9Very high9 Ų952.4 Ų52.45%0.04728%0.28CS..EExtended strand (participates in β ladder)trans-67.7121.7-174.8-59.1176.4000110.4I67 I120 I124 I155I67-L129 HydrophobicContact CD1-CD2 3.66Å; I67-L129 HydrophobicContact CG1-CD2 3.94Å; I67-L129 HydrophobicContact CG2-CD2 4.19Å; I120-L129 HydrophobicContact CD1-CD2 4.44Å; I120-L129 HydrophobicContact CG2-CD1 4.11Å; I120-L129 HydrophobicContact CG2-CD2 3.9Å; I124-L129 HydrophobicContact CG2-CD2 3.76Å; I124-L129 HydrophobicContact CG2-CG 4.23Å; L129-I155 HydrophobicContact CB-CB 4.32Å; L129-I155 HydrophobicContact CB-CD1 3.89Å; L129-I155 HydrophobicContact CB-CG2 4.07Å; L129-I155 HydrophobicContact CD1-CB 3.93Å; L129-I155 HydrophobicContact CD1-CG2 3.93Å; L129-I155 HydrophobicContact CD2-CG2 4.22Å; L129-I155 HydrophobicContact CG-CG2 4.29Å
130Q96.9Very high93.1Very high40 Ų4058.5 Ų58.519%0.18731%0.306CS..EExtended strand (participates in β ladder)trans-121.7111.3-180-60.8-64-87.800110.6N65 F66 K68 Q128N65-Q130 WeakPolarHBondContact CA-O 3.4Å; F66-Q130 HydrophobicContact CD2-CB 4.31Å; F66-Q130 HydrophobicContact CD2-CG 4.47Å; F66-Q130 HydrophobicContact CE1-CB 4.46Å; F66-Q130 HydrophobicContact CE2-CB 4.17Å; F66-Q130 HydrophobicContact CE2-CG 4.04Å; F66-Q130 HydrophobicContact CZ-CB 4.25Å; F66-Q130 HydrophobicContact CZ-CG 4.33Å; F66-Q130 PolarHBondContact N-O 2.67Å; F66-Q130 CarbonylContact O-C 3.54Å; F66-Q130 WeakPolarHBondContact O-CA 3.48Å; F66-Q130 WeakPolarHBondContact O-CB 3.41Å; F66-Q130 PolarHBondContact O-N 2.65Å; K68-Q130 HydrophobicContact CD-CG 3.92Å; K68-Q130 VanDerWaalsContact CE-OE1 3.24Å; K68-Q130 HydrophobicContact CG-CG 3.88Å; Q128-Q130 PolarHBondContact O-N 3.19Å
131S97.9Very high92.4Very high6 Ų666 Ų664%0.04235%0.346CS..EExtended strand (participates in β ladder)trans-141.4116.7166.7-74.60000110.7F64 N65 M103 Y117 V150F64-S131 VanDerWaalsContact O-CA 3.27Å; F64-S131 WeakPolarHBondContact O-CA 3.5Å; N65-S131 PolarHBondContact ND2-OG 3.35Å; M103-S131 WeakPolarHBondContact CE-OG 3.26Å; Y117-S131 VanDerWaalsContact OH-CB 3.25Å; Y117-S131 WeakPolarHBondContact OH-CB 3.25Å; Y117-S131 PolarHBondContact OH-OG 3.19Å; S131-V150 PolarHBondContact O-N 3.07Å
132K97.4Very high91.8Very high31 Ų3169.3 Ų69.314%0.13537%0.365CS..EExtended strand (participates in β ladder)trans-159.4152178.261.9171.4163.5175.30110.8F64 E147 P149F64-K132 HydrophobicContact CB-CG 3.65Å; F64-K132 HydrophobicContact CD1-CG 4.36Å; F64-K132 HydrophobicContact CD2-CD 3.99Å; F64-K132 HydrophobicContact CD2-CG 3.44Å; F64-K132 VanDerWaalsContact CD2-CG 3.44Å; F64-K132 HydrophobicContact CE2-CD 4.18Å; F64-K132 HydrophobicContact CE2-CG 4.12Å; F64-K132 HydrophobicContact CG-CD 4.26Å; F64-K132 HydrophobicContact CG-CG 3.58Å; F64-K132 PolarHBondContact N-O 3.44Å; F64-K132 PolarHBondContact O-N 3.48Å; F64-K132 VanDerWaalsContact O-N 3.07Å; K132-E147 HydrophobicContact CD-CB 4.41Å; K132-E147 HydrophobicContact CD-CG 4.39Å; K132-E147 WeakPolarHBondContact CD-OE2 3.34Å; K132-E147 WeakPolarHBondContact CE-OE2 3.34Å; K132-E147 IonicContact NZ-OE1 2.67Å; K132-E147 PolarHBondContact NZ-OE1 2.87Å; K132-E147 IonicContact NZ-OE2 2.67Å; K132-E147 PolarHBondContact NZ-OE2 3.05Å; K132-P149 HydrophobicContact CB-CB 4.02Å
133I97.1Very high91.5Very high15 Ų1566.3 Ų66.38%0.07735%0.347CS..EExtended strand (participates in β ladder)trans-101.1138.3160.861.5170.4000109.3Y35 V113 F115 E147 I148 Y163Y35-I133 HydrophobicContact CE2-CD1 4.32Å; V113-I133 HydrophobicContact CG1-CG2 4.23Å; F115-I133 HydrophobicContact CZ-CG2 3.92Å; I133-E147 WeakPolarHBondContact O-CA 3.43Å; I133-I148 HydrophobicContact CD1-CD1 4.23Å; I133-I148 HydrophobicContact CG1-CB 4.01Å; I133-I148 HydrophobicContact CG1-CD1 4.41Å; I133-I148 HydrophobicContact CG1-CG1 4.33Å; I133-I148 PolarHBondContact N-O 3.05Å; I133-I148 PolarHBondContact O-N 2.74Å; I133-Y163 HydrophobicContact CD1-CD1 3.42Å; I133-Y163 VanDerWaalsContact CD1-CD1 3.42Å; I133-Y163 HydrophobicContact CD1-CE1 3.98Å; I133-Y163 HydrophobicContact CD1-CG 3.76Å; I133-Y163 HydrophobicContact CG1-CD1 3.74Å; I133-Y163 HydrophobicContact CG1-CE1 3.74Å; I133-Y163 HydrophobicContact CG1-CG 4.26Å; I133-Y163 HydrophobicContact CG2-CD2 4.35Å; I133-Y163 HydrophobicContact CG2-CE2 4.4Å; I133-Y163 HydrophobicContact CG2-CG 4.48Å
134L96.9Very high91.3Very high6 Ų663.6 Ų63.63%0.03134%0.341CS..EExtended strand (participates in β ladder)trans-126.2126.4179.3178.9165.4000108.4Y34 G61 N62 F64 L136 N145 H146 E147Y34-L134 WeakPolarHBondContact CE1-O 3.37Å; Y34-L134 PolarHBondContact OH-N 3.44Å; Y34-L134 PolarHBondContact OH-O 3.2Å; G61-L134 CarbonylContact C-O 3.58Å; G61-L134 VanDerWaalsContact CA-O 3.25Å; G61-L134 WeakPolarHBondContact CA-O 3.3Å; N62-L134 HydrophobicContact CB-CB 4.17Å; N62-L134 HydrophobicContact CB-CD2 4.36Å; N62-L134 PolarHBondContact N-O 2.88Å; N62-L134 PolarHBondContact O-N 2.84Å; F64-L134 HydrophobicContact CE2-CB 3.98Å; F64-L134 HydrophobicContact CE2-CD1 3.88Å; F64-L134 HydrophobicContact CZ-CD1 4.24Å; L134-L136 HydrophobicContact CD2-CD2 3.74Å; L134-N145 HydrophobicContact CD1-CB 4.44Å; L134-N145 HydrophobicContact CG-CB 4.41Å; L134-H146 CarbonylContact C-O 3.57Å; L134-H146 VanDerWaalsContact CA-O 3.31Å; L134-H146 WeakPolarHBondContact CA-O 3.49Å; L134-E147 HydrophobicContact CB-CG 4.32Å; L134-E147 HydrophobicContact CD1-CG 4.06Å; L134-E147 WeakPolarHBondContact CD1-OE1 3.15Å; L134-E147 HydrophobicContact CG-CG 4.06Å
135G94.9Very high91.2Very high0 Ų067.3 Ų67.30%036%0.361CS..EExtended strand (participates in β ladder)trans-108.6148.3167.900000110.9Y35 H146Y35-G135 VanDerWaalsContact CE2-N 3.34Å; G135-H146 PolarHBondContact N-O 3.28Å; G135-H146 PolarHBondContact O-N 3.01Å
136L93Very high91.1Very high31 Ų3165.4 Ų65.416%0.16235%0.352CS..EExtended strand (participates in β ladder)trans-90.6129.9164.6-55.4-170000108.6R59 I60 L134 V143 N145R59-L136 WeakPolarHBondContact O-CD1 3.23Å; I60-L136 PolarHBondContact O-N 2.98Å; L134-L136 HydrophobicContact CD2-CD2 3.74Å; L136-V143 HydrophobicContact CB-CG1 4.01Å; L136-V143 HydrophobicContact CD1-CG1 4.18Å; L136-V143 HydrophobicContact CD2-CG1 4.4Å; L136-V143 HydrophobicContact CG-CG1 4.43Å; L136-N145 WeakPolarHBondContact CD2-OD1 3.27Å
137I87.3Confident91.1Very high71 Ų7164.6 Ų64.636%0.36435%0.348SS..EExtended strand (participates in β ladder)trans-119.2119.8176.5-55.9-175.9000107.7C139 T144 H146I137-C139 PolarHBondContact O-N 2.74Å; I137-T144 PolarHBondContact N-O 2.89Å; I137-T144 PolarHBondContact O-N 3.17Å; I137-H146 HydrophobicContact CD1-CB 3.61Å; I137-H146 HydrophobicContact CG1-CB 4.16Å
138N82.2Confident91.1Very high124 Ų12464.1 Ų64.166%0.66334%0.339SS*.EExtended strand (participates in β ladder)trans-84.5108176.7-62.1-17000109
139C79.5Confident91.2Very high67 Ų6766.5 Ų66.545%0.45336%0.357SS..EExtended strand (participates in β ladder)trans-102.190.3176.2-66.90000108.2I137 D141 V142I137-C139 PolarHBondContact O-N 2.74Å; C139-D141 PolarHBondContact O-N 2.89Å; C139-V142 PolarHBondContact N-O 3.14Å; C139-V142 PolarHBondContact O-N 3.02Å
140E80.7Confident91.3Very high194 Ų19466.5 Ų66.591%0.90736%0.357SS*.THydrogen-bonded Turntrans55.1-117.9-170.4-63166.2-174.200109.2V142E140-V142 VanDerWaalsContact C-N 3.35Å
141D82.1Confident91.3Very high169 Ų16967.2 Ų67.290%0.90437%0.365SS*.THydrogen-bonded Turntrans-84.6-1.3178-61-52.5000114.2C139C139-D141 PolarHBondContact O-N 2.89Å
142V84.8Confident91.1Very high92 Ų9268 Ų6856%0.55837%0.372SS*.EExtended strand (participates in β ladder)trans-109.3111.4-173-176.20000112.3C139 E140 T144C139-V142 PolarHBondContact N-O 3.14Å; C139-V142 PolarHBondContact O-N 3.02Å; E140-V142 VanDerWaalsContact C-N 3.35Å; V142-T144 PolarHBondContact O-N 3.29Å
143V86.4Confident91Very high86 Ų8672.1 Ų72.152%0.52139%0.39SS..EExtended strand (participates in β ladder)trans-76.1116.8171.3-170.70000110L136L136-V143 HydrophobicContact CB-CG1 4.01Å; L136-V143 HydrophobicContact CD1-CG1 4.18Å; L136-V143 HydrophobicContact CD2-CG1 4.4Å; L136-V143 HydrophobicContact CG-CG1 4.43Å
144T89.5Confident91Very high66 Ų6675.9 Ų75.941%0.40540%0.403SS..EExtended strand (participates in β ladder)trans-111.6135.1-178.8-54.90000111I137 V142I137-T144 PolarHBondContact N-O 2.89Å; I137-T144 PolarHBondContact O-N 3.17Å; V142-T144 PolarHBondContact O-N 3.29Å
145N92.2Very high91Very high92 Ų9275.8 Ų75.849%0.49240%0.402SS..EExtended strand (participates in β ladder)trans-80.5123171.7-67-17.9000110.3L134 L136L134-N145 HydrophobicContact CD1-CB 4.44Å; L134-N145 HydrophobicContact CG-CB 4.41Å; L136-N145 WeakPolarHBondContact CD2-OD1 3.27Å
146H92.5Very high91.2Very high84 Ų8480.4 Ų80.439%0.38942%0.423SS..EExtended strand (participates in β ladder)trans-102.6114166.2-177.6-86.5000109.8Y35 L134 G135 I137Y35-H146 HydrophobicContact CE1-CB 4.06Å; Y35-H146 AromaticContact CE1-ND1 3.48Å; Y35-H146 WeakPolarHBondContact CE1-ND1 3.35Å; Y35-H146 AromaticContact CZ-ND1 3.69Å; Y35-H146 PolarHBondContact OH-ND1 3.39Å; Y35-H146 PolarHBondContact OH-O 2.7Å; L134-H146 CarbonylContact C-O 3.57Å; L134-H146 VanDerWaalsContact CA-O 3.31Å; L134-H146 WeakPolarHBondContact CA-O 3.49Å; G135-H146 PolarHBondContact N-O 3.28Å; G135-H146 PolarHBondContact O-N 3.01Å; I137-H146 HydrophobicContact CD1-CB 3.61Å; I137-H146 HydrophobicContact CG1-CB 4.16Å
147E95Very high91.4Very high83 Ų8381.5 Ų81.539%0.38843%0.433SS..EExtended strand (participates in β ladder)trans-110.7135.8-177.9-57.8-163.4164.700112.3K132 I133 L134K132-E147 HydrophobicContact CD-CB 4.41Å; K132-E147 HydrophobicContact CD-CG 4.39Å; K132-E147 WeakPolarHBondContact CD-OE2 3.34Å; K132-E147 WeakPolarHBondContact CE-OE2 3.34Å; K132-E147 IonicContact NZ-OE1 2.67Å; K132-E147 PolarHBondContact NZ-OE1 2.87Å; K132-E147 IonicContact NZ-OE2 2.67Å; K132-E147 PolarHBondContact NZ-OE2 3.05Å; I133-E147 WeakPolarHBondContact O-CA 3.43Å; L134-E147 HydrophobicContact CB-CG 4.32Å; L134-E147 HydrophobicContact CD1-CG 4.06Å; L134-E147 WeakPolarHBondContact CD1-OE1 3.15Å; L134-E147 HydrophobicContact CG-CG 4.06Å
148I95.3Very high91.9Very high58 Ų5878.7 Ų78.730%0.29742%0.421SS..EExtended strand (participates in β ladder)trans-121.588.5170.6-42.5-179.6000109.1I133 Y163I133-I148 HydrophobicContact CD1-CD1 4.23Å; I133-I148 HydrophobicContact CG1-CB 4.01Å; I133-I148 HydrophobicContact CG1-CD1 4.41Å; I133-I148 HydrophobicContact CG1-CG1 4.33Å; I133-I148 PolarHBondContact N-O 3.05Å; I133-I148 PolarHBondContact O-N 2.74Å; I148-Y163 HydrophobicContact CB-CD1 4.49Å; I148-Y163 HydrophobicContact CB-CE1 3.86Å; I148-Y163 HydrophobicContact CG2-CD1 4.35Å; I148-Y163 HydrophobicContact CG2-CE1 3.7Å; I148-Y163 WeakPolarHBondContact O-CE1 3.21Å; I148-Y163 PolarHBondContact O-OH 2.96Å
149P97.4Very high92.7Very high73 Ų7372.8 Ų72.847%0.47439%0.39SS..EExtended strand (participates in β ladder)trans-77.1149.6-179.331.5-35.1000113.3K132 P151K132-P149 HydrophobicContact CB-CB 4.02Å; P149-P151 WeakPolarHBondContact O-CD 3.38Å
150V97.7Very high93.6Very high8 Ų870.7 Ų70.75%0.04837%0.374CS..PPolyproline II helixtrans-77.4122161.7-175.20000107.9F115 S131 A152 W154 I155 V161 Y163F115-V150 HydrophobicContact CD2-CG2 3.87Å; F115-V150 HydrophobicContact CE2-CG2 4.21Å; S131-V150 PolarHBondContact O-N 3.07Å; V150-A152 PolarHBondContact O-N 3Å; V150-W154 HydrophobicContact CG1-CB 4.18Å; V150-I155 HydrophobicContact CB-CD1 4.26Å; V150-I155 HydrophobicContact CB-CG1 4.16Å; V150-I155 HydrophobicContact CG1-CD1 4.37Å; V150-I155 HydrophobicContact CG1-CG1 3.73Å; V150-V161 HydrophobicContact CG1-CG2 3.9Å; V150-V161 HydrophobicContact CG2-CB 4.34Å; V150-V161 HydrophobicContact CG2-CG1 3.92Å; V150-V161 HydrophobicContact CG2-CG2 4.19Å; V150-Y163 HydrophobicContact CG2-CE2 4.31Å; V150-Y163 WeakPolarHBondContact CG2-OH 3.5Å
151P96.6Very high94.4Very high56 Ų5661.4 Ų61.436%0.36433%0.331SS..PPolyproline II helixtrans-60.3125.2173.4-21.231.2000110.2P149 K153 W154P149-P151 WeakPolarHBondContact O-CD 3.38Å; P151-K153 HydrophobicContact CB-CG 4.34Å; P151-K153 PolarHBondContact O-N 2.9Å; P151-W154 WeakPolarHBondContact O-CB 3.39Å; P151-W154 PolarHBondContact O-N 2.98Å
152A95.8Very high95.1Very high21 Ų2154.8 Ų54.817%0.17429%0.294CS..G310 helixtrans-55.2-31.9-167.200000114.4E126 V150 W154 I155E126-A152 HydrophobicContact CB-CB 3.6Å; E126-A152 HydrophobicContact CG-CB 3.86Å; E126-A152 WeakPolarHBondContact O-CB 3.24Å; E126-A152 WeakPolarHBondContact OE2-CB 3.32Å; V150-A152 PolarHBondContact O-N 3Å; A152-W154 PolarHBondContact O-N 3.02Å; A152-I155 WeakPolarHBondContact O-CB 3.47Å; A152-I155 PolarHBondContact O-N 3.39Å
153K94.8Very high95.6Very high119 Ų11951 Ų5152%0.51727%0.27SS..G310 helixtrans-52.2-18.8170.271.4-179.7-177.5-178.40116.3E126 P151 K156E126-K153 VanDerWaalsContact OE1-CA 3.27Å; E126-K153 WeakPolarHBondContact OE1-CA 3.32Å; E126-K153 PolarHBondContact OE2-N 2.95Å; P151-K153 HydrophobicContact CB-CG 4.34Å; P151-K153 PolarHBondContact O-N 2.9Å; K153-K156 WeakPolarHBondContact O-CD 3.46Å; K153-K156 WeakPolarHBondContact O-CE 3.4Å; K153-K156 PolarHBondContact O-NZ 3.21Å
154W96.8Very high95.8Very high94 Ų9452.7 Ų52.736%0.35627%0.272SS..G310 helixtrans-101.3-7175.1-56.7121.2000113.9I3 V150 P151 A152 K156 T159I3-W154 HydrophobicContact CD1-CB 4.21Å; I3-W154 VanDerWaalsContact CD1-CD1 3.49Å; I3-W154 HydrophobicContact CD1-CD2 4.38Å; I3-W154 HydrophobicContact CD1-CG 3.82Å; I3-W154 HydrophobicContact CG2-CB 4.29Å; I3-W154 HydrophobicContact CG2-CD2 4.27Å; I3-W154 HydrophobicContact CG2-CE3 4.39Å; I3-W154 HydrophobicContact CG2-CG 4.27Å; V150-W154 HydrophobicContact CG1-CB 4.18Å; P151-W154 WeakPolarHBondContact O-CB 3.39Å; P151-W154 PolarHBondContact O-N 2.98Å; A152-W154 PolarHBondContact O-N 3.02Å; W154-K156 VanDerWaalsContact C-N 3.27Å; W154-K156 PolarHBondContact O-N 3.06Å; W154-T159 WeakPolarHBondContact O-CB 3.48Å; W154-T159 VanDerWaalsContact O-CG2 3.32Å; W154-T159 WeakPolarHBondContact O-CG2 3.45Å
155I97.8Very high95.4Very high3 Ų353.1 Ų53.12%0.01528%0.282CS..  trans-8278.2175.8-55.4177.1000107.8M103 Y117 I120 L129 V150 A152M103-I155 HydrophobicContact CE-CG2 4.12Å; Y117-I155 HydrophobicContact CD1-CG2 3.83Å; Y117-I155 HydrophobicContact CD2-CG2 4.28Å; Y117-I155 HydrophobicContact CE1-CG1 4.5Å; Y117-I155 HydrophobicContact CE1-CG2 3.75Å; Y117-I155 HydrophobicContact CE2-CB 4.27Å; Y117-I155 HydrophobicContact CE2-CG1 4.2Å; Y117-I155 HydrophobicContact CE2-CG2 4.2Å; Y117-I155 HydrophobicContact CG-CG2 4.11Å; I120-I155 HydrophobicContact CD1-CG2 4.08Å; I120-I155 HydrophobicContact CG1-CG2 4.24Å; L129-I155 HydrophobicContact CB-CB 4.32Å; L129-I155 HydrophobicContact CB-CD1 3.89Å; L129-I155 HydrophobicContact CB-CG2 4.07Å; L129-I155 HydrophobicContact CD1-CB 3.93Å; L129-I155 HydrophobicContact CD1-CG2 3.93Å; L129-I155 HydrophobicContact CD2-CG2 4.22Å; L129-I155 HydrophobicContact CG-CG2 4.29Å; V150-I155 HydrophobicContact CB-CD1 4.26Å; V150-I155 HydrophobicContact CB-CG1 4.16Å; V150-I155 HydrophobicContact CG1-CD1 4.37Å; V150-I155 HydrophobicContact CG1-CG1 3.73Å; A152-I155 WeakPolarHBondContact O-CB 3.47Å; A152-I155 PolarHBondContact O-N 3.39Å
156K97.6Very high94.4Very high98 Ų9854.6 Ų54.643%0.42629%0.289SS..  trans-140.8148-173.4-70.3178.5177.3145.70110.7E126 K153 W154 G158 T159E126-K156 IonicContact OE1-NZ 3.74Å; K153-K156 WeakPolarHBondContact O-CD 3.46Å; K153-K156 WeakPolarHBondContact O-CE 3.4Å; K153-K156 PolarHBondContact O-NZ 3.21Å; W154-K156 VanDerWaalsContact C-N 3.27Å; W154-K156 PolarHBondContact O-N 3.06Å; K156-G158 PolarHBondContact O-N 3.11Å; K156-T159 WeakPolarHBondContact O-CB 3.45Å; K156-T159 PolarHBondContact O-N 3.12Å; K156-T159 PolarHBondContact O-OG1 2.79Å
157S98Very high93.1Very high53 Ų5354 Ų5437%0.37131%0.306SS..THydrogen-bonded Turntrans-44.5134.5-179.2-48.90000112.5Y117 I120 T159Y117-S157 CarbonylContact O-C 3.57Å; Y117-S157 VanDerWaalsContact O-CA 3.29Å; Y117-S157 WeakPolarHBondContact O-CA 3.37Å; I120-S157 PolarHBondContact N-OG 3.47Å; S157-T159 VanDerWaalsContact C-N 3.25Å; S157-T159 PolarHBondContact O-N 2.9Å
158G97.8Very high91.7Very high12 Ų1254 Ų5412%0.12431%0.306CS..THydrogen-bonded Turntrans74.63.8-178.400000115.3D6 Q7 Y117 K156D6-G158 PolarHBondContact N-O 3.39Å; Q7-G158 PolarHBondContact N-O 3.4Å; Y117-G158 PolarHBondContact O-N 2.91Å; K156-G158 PolarHBondContact O-N 3.11Å
159T98.4Very high90.7Very high1 Ų154.7 Ų54.71%0.00631%0.309CS..  trans-89.8130.3176.1-49.70000110.9I3 Q4 R5 Y117 W154 K156 S157I3-T159 HydrophobicContact CG2-CG2 3.76Å; Q4-T159 CarbonylContact O-C 3.49Å; Q4-T159 WeakPolarHBondContact O-CA 3.4Å; Q4-T159 WeakPolarHBondContact O-CG2 3.4Å; R5-T159 HydrophobicContact CG-CG2 4.11Å; Y117-T159 VanDerWaalsContact CD2-O 3.29Å; Y117-T159 WeakPolarHBondContact CD2-O 3.44Å; Y117-T159 PolarHBondContact N-O 3.04Å; Y117-T159 VanDerWaalsContact N-O 3.14Å; W154-T159 WeakPolarHBondContact O-CB 3.48Å; W154-T159 VanDerWaalsContact O-CG2 3.32Å; W154-T159 WeakPolarHBondContact O-CG2 3.45Å; K156-T159 WeakPolarHBondContact O-CB 3.45Å; K156-T159 PolarHBondContact O-N 3.12Å; K156-T159 PolarHBondContact O-OG1 2.79Å; S157-T159 VanDerWaalsContact C-N 3.25Å; S157-T159 PolarHBondContact O-N 2.9Å
160L98.2Very high90.1Very high22 Ų2251.2 Ų51.212%0.11529%0.287CS..EExtended strand (participates in β ladder)trans-104.8133.3172.1-177.768000109.3I3 Q4 Q7 F115 Y116 E162I3-L160 WeakPolarHBondContact CA-O 3.49Å; Q4-L160 PolarHBondContact N-O 3.32Å; Q4-L160 PolarHBondContact O-N 2.9Å; Q7-L160 HydrophobicContact CB-CB 4.29Å; Q7-L160 HydrophobicContact CG-CB 3.97Å; F115-L160 CarbonylContact O-C 3.59Å; F115-L160 WeakPolarHBondContact O-CA 3.27Å; Y116-L160 HydrophobicContact CD2-CB 4.19Å; Y116-L160 HydrophobicContact CD2-CD1 4.23Å; L160-E162 HydrophobicContact CD2-CG 4.2Å; L160-E162 HydrophobicContact CG-CG 4.11Å
161V98.1Very high89.3Confident0 Ų054.4 Ų54.40%031%0.309CS..EExtended strand (participates in β ladder)trans-121.2131.6171.4-177.20000108.5M1 R2 I3 S114 F115 Y117 V150 Y163M1-V161 HydrophobicContact CG-CG1 3.72Å; M1-V161 HydrophobicContact SD-CG1 3.85Å; R2-V161 CarbonylContact O-C 3.56Å; R2-V161 WeakPolarHBondContact O-CA 3.38Å; I3-V161 HydrophobicContact CG1-CG1 4.21Å; I3-V161 HydrophobicContact CG1-CG2 4.14Å; I3-V161 HydrophobicContact CG2-CG2 4.34Å; S114-V161 CarbonylContact C-O 3.39Å; S114-V161 VanDerWaalsContact CA-O 3.24Å; S114-V161 WeakPolarHBondContact CA-O 3.47Å; F115-V161 HydrophobicContact CB-CB 4.47Å; F115-V161 PolarHBondContact N-O 2.79Å; F115-V161 PolarHBondContact O-N 2.81Å; Y117-V161 HydrophobicContact CE2-CG2 4Å; V150-V161 HydrophobicContact CG1-CG2 3.9Å; V150-V161 HydrophobicContact CG2-CB 4.34Å; V150-V161 HydrophobicContact CG2-CG1 3.92Å; V150-V161 HydrophobicContact CG2-CG2 4.19Å; V161-Y163 HydrophobicContact CG1-CD2 4.34Å; V161-Y163 HydrophobicContact CG1-CE2 3.82Å
162E97.3Very high88.6Confident29 Ų2955.8 Ų55.814%0.13631%0.311CS..EExtended strand (participates in β ladder)trans-121.7131.5179.2-51-165.6101.700111.2M1 R2 K112 S114 L160M1-E162 CarbonylContact C-O 3.58Å; M1-E162 WeakPolarHBondContact CA-O 3.37Å; R2-E162 HydrophobicContact CB-CB 4.34Å; R2-E162 PolarHBondContact N-O 3.41Å; R2-E162 IonicContact NH1-OE2 2.76Å; R2-E162 PolarHBondContact O-N 2.82Å; K112-E162 HydrophobicContact CD-CB 4.47Å; K112-E162 WeakPolarHBondContact CE-OE1 3.36Å; K112-E162 IonicContact NZ-OE1 3.84Å; K112-E162 PolarHBondContact NZ-OE1 3.14Å; S114-E162 PolarHBondContact OG-OE1 2.7Å; L160-E162 HydrophobicContact CD2-CG 4.2Å; L160-E162 HydrophobicContact CG-CG 4.11Å
163Y95.3Very high88.2Confident12 Ų1256.9 Ų56.95%0.04731%0.311CS..EExtended strand (participates in β ladder)trans-111.5116170.4-60.6-98.4000108.3M1 K112 V113 F115 I133 I148 V150 V161M1-Y163 HydrophobicContact CB-CD1 4.12Å; M1-Y163 HydrophobicContact CB-CE1 4.25Å; M1-Y163 HydrophobicContact CG-CD1 4.22Å; M1-Y163 HydrophobicContact CG-CE1 4.04Å; M1-Y163 HydrophobicContact SD-CD1 4.5Å; M1-Y163 HydrophobicContact SD-CE1 3.75Å; K112-Y163 CarbonylContact C-O 3.56Å; K112-Y163 VanDerWaalsContact CA-O 3.27Å; K112-Y163 WeakPolarHBondContact CA-O 3.48Å; K112-Y163 WeakPolarHBondContact CG-O 3.42Å; V113-Y163 PolarHBondContact N-O 2.9Å; V113-Y163 PolarHBondContact O-N 3.3Å; F115-Y163 AromaticContact CD2-CE2 3.75Å; F115-Y163 HydrophobicContact CD2-CE2 3.75Å; F115-Y163 HydrophobicContact CE2-CD2 4.41Å; F115-Y163 AromaticContact CE2-CE2 3.49Å; F115-Y163 HydrophobicContact CE2-CE2 3.49Å; F115-Y163 VanDerWaalsContact CE2-CE2 3.49Å; F115-Y163 HydrophobicContact CZ-CE2 4.16Å; I133-Y163 HydrophobicContact CD1-CD1 3.42Å; I133-Y163 VanDerWaalsContact CD1-CD1 3.42Å; I133-Y163 HydrophobicContact CD1-CE1 3.98Å; I133-Y163 HydrophobicContact CD1-CG 3.76Å; I133-Y163 HydrophobicContact CG1-CD1 3.74Å; I133-Y163 HydrophobicContact CG1-CE1 3.74Å; I133-Y163 HydrophobicContact CG1-CG 4.26Å; I133-Y163 HydrophobicContact CG2-CD2 4.35Å; I133-Y163 HydrophobicContact CG2-CE2 4.4Å; I133-Y163 HydrophobicContact CG2-CG 4.48Å; I148-Y163 HydrophobicContact CB-CD1 4.49Å; I148-Y163 HydrophobicContact CB-CE1 3.86Å; I148-Y163 HydrophobicContact CG2-CD1 4.35Å; I148-Y163 HydrophobicContact CG2-CE1 3.7Å; I148-Y163 WeakPolarHBondContact O-CE1 3.21Å; I148-Y163 PolarHBondContact O-OH 2.96Å; V150-Y163 HydrophobicContact CG2-CE2 4.31Å; V150-Y163 WeakPolarHBondContact CG2-OH 3.5Å; V161-Y163 HydrophobicContact CG1-CD2 4.34Å; V161-Y163 HydrophobicContact CG1-CE2 3.82Å
164E90.1Very high88Confident122 Ų12257.6 Ų57.657%0.5732%0.321SS*.  trans-120.8139.4176.3-174.4159.3-123.900108.1N110 K112N110-E164 PolarHBondContact ND2-OE1 2.82Å; N110-E164 VanDerWaalsContact ND2-OE1 3.15Å; K112-E164 HydrophobicContact CG-CB 4.27Å
165A80.9Confident87.7Confident75 Ų7556.3 Ų56.362%0.6232%0.323SS*.  trans-74.2131.6174.200000109.1G167A165-G167 PolarHBondContact O-N 2.84Å
166I72.2Confident87.5Confident124 Ų12458.8 Ų58.864%0.63634%0.34SS*.  trans-72.3103.9166.7-53.7-179.7000105.2E168I166-E168 WeakPolarHBondContact CG2-O 3.3Å; I166-E168 PolarHBondContact O-N 3.15Å; I166-E168 VanDerWaalsContact O-N 3.07Å
167G65Low87.3Confident72 Ų7260.5 Ų60.574%0.74235%0.35SS*.SBendtrans-65.4-13.5-162.600000115.7A165A165-G167 PolarHBondContact O-N 2.84Å
168E64.6Low87Confident82 Ų8260.6 Ų60.638%0.38335%0.349SS..  trans-124.9130.2163.4-60.7-174.3-168.500108.2I166 Y173 M187I166-E168 WeakPolarHBondContact CG2-O 3.3Å; I166-E168 PolarHBondContact O-N 3.15Å; I166-E168 VanDerWaalsContact O-N 3.07Å; E168-Y173 PolarHBondContact OE2-OH 3.32Å; E168-M187 HydrophobicContact CB-CE 3.81Å; E168-M187 VanDerWaalsContact O-CE 3.24Å; E168-M187 WeakPolarHBondContact O-CE 3.48Å
169I74.4Confident86.8Confident73 Ų7360 Ų6037%0.37434%0.343SS..  trans-117.3139.5168.656.3178000108.5S171 Q172I169-S171 WeakPolarHBondContact CD1-OG 3.36Å; I169-S171 PolarHBondContact O-N 3.42Å; I169-Q172 VanDerWaalsContact N-OE1 3.16Å; I169-Q172 WeakPolarHBondContact O-CG 3.47Å; I169-Q172 PolarHBondContact O-N 2.88Å; I169-Q172 PolarHBondContact O-OE1 2.85Å
170C84.3Confident86.4Confident0 Ų065.7 Ų65.70%037%0.369CS..G310 helixtrans-54.6-35.8-173.6-62.20000112.8Q172 Y173 M187 C189 C198 E200C170-Q172 PolarHBondContact O-N 2.83Å; C170-Y173 WeakPolarHBondContact O-CD2 3.45Å; C170-Y173 PolarHBondContact O-N 3.47Å; C170-Y173 VanDerWaalsContact O-N 3.08Å; C170-M187 VanDerWaalsContact SG-CG 3.6Å; C170-M187 PolarHBondContact SG-SD 3.25Å; C170-C189 WeakPolarHBondContact CA-SG 3.43Å; C170-C189 HydrophobicContact CB-CB 3.82Å; C170-C189 WeakPolarHBondContact CB-SG 3.45Å; C170-C189 WeakPolarHBondContact SG-CA 3.43Å; C170-C189 WeakPolarHBondContact SG-CB 3.48Å; C170-C189 CovalentContact SG-SG 2.04Å; C170-C189 PolarHBondContact SG-SG 3.06Å; C170-C198 WeakPolarHBondContact O-CB 3.2Å; C170-C198 PolarHBondContact O-SG 3Å; C170-E200 HydrophobicContact CB-CG 3.81Å; C170-E200 WeakPolarHBondContact SG-CG 3.1Å
171S82.3Confident86Confident74 Ų7470.6 Ų70.652%0.51740%0.396SS..G310 helixtrans-61.4-13.4-179.549.80000115.7I169 Y173I169-S171 WeakPolarHBondContact CD1-OG 3.36Å; I169-S171 PolarHBondContact O-N 3.42Å; S171-Y173 VanDerWaalsContact C-N 3.25Å; S171-Y173 PolarHBondContact O-N 3.34Å
172Q81.9Confident85.6Confident86 Ų8670.8 Ų70.840%0.40240%0.397SS..G310 helixtrans-74.6-14.717480.4-159.621.700113.3I169 C170I169-Q172 VanDerWaalsContact N-OE1 3.16Å; I169-Q172 WeakPolarHBondContact O-CG 3.47Å; I169-Q172 PolarHBondContact O-N 2.88Å; I169-Q172 PolarHBondContact O-OE1 2.85Å; C170-Q172 PolarHBondContact O-N 2.83Å
173Y87.1Confident85.1Confident43 Ų4372.7 Ų72.717%0.16941%0.411CS..  trans-96107.2-173.9-62.9-69.7000112.4E168 C170 S171 T175 A182 C198E168-Y173 PolarHBondContact OE2-OH 3.32Å; C170-Y173 WeakPolarHBondContact O-CD2 3.45Å; C170-Y173 PolarHBondContact O-N 3.47Å; C170-Y173 VanDerWaalsContact O-N 3.08Å; S171-Y173 VanDerWaalsContact C-N 3.25Å; S171-Y173 PolarHBondContact O-N 3.34Å; Y173-T175 PolarHBondContact O-N 3.22Å; Y173-A182 HydrophobicContact CD1-CB 4.45Å; Y173-A182 HydrophobicContact CD2-CB 3.36Å; Y173-A182 HydrophobicContact CE1-CB 4.22Å; Y173-A182 HydrophobicContact CE2-CB 3.09Å; Y173-A182 HydrophobicContact CG-CB 4.04Å; Y173-C198 WeakPolarHBondContact O-CB 3.27Å
174N89.1Confident84.6Confident135 Ų13575.3 Ų75.372%0.72243%0.428SS*.  trans-87.54.6-172.5-67.5-40.4000115W191N174-W191 WeakPolarHBondContact O-CH2 3.25Å
175T91.7Very high84.2Confident67 Ų6774.5 Ų74.541%0.41144%0.442SS..SBendtrans-131.7155.8174.875.40000111.7Y173 E177 T178 C179Y173-T175 PolarHBondContact O-N 3.22Å; T175-E177 VanDerWaalsContact C-N 3.3Å; T175-E177 PolarHBondContact O-N 3.07Å; T175-T178 PolarHBondContact N-OG1 2.76Å; T175-T178 PolarHBondContact O-N 2.9Å; T175-T178 PolarHBondContact O-OG1 3Å; T175-T178 WeakPolarHBondContact OG1-CB 3.5Å; T175-T178 WeakPolarHBondContact OG1-CG2 3.44Å; T175-T178 PolarHBondContact OG1-N 3.46Å; T175-T178 PolarHBondContact OG1-OG1 2.86Å; T175-C179 WeakPolarHBondContact O-CB 3.06Å; T175-C179 PolarHBondContact O-N 2.98Å
176S93Very high83.9Confident54 Ų5478 Ų7838%0.37845%0.451SS..Hα-helixtrans-59.9-39.1177.953.10000113.3Q180 W191S176-Q180 WeakPolarHBondContact O-CB 3.26Å; S176-Q180 VanDerWaalsContact O-CG 3.25Å; S176-Q180 WeakPolarHBondContact O-CG 3.25Å; S176-Q180 PolarHBondContact O-N 3.41Å; S176-W191 VanDerWaalsContact CA-CD2 3.49Å
177E93.1Very high84.4Confident134 Ų13472.4 Ų72.463%0.62642%0.422SS*.Hα-helixtrans-67.5-52.5178.6178.2176.7-164.200111.7T175 C179 Q180 N181T175-E177 VanDerWaalsContact C-N 3.3Å; T175-E177 PolarHBondContact O-N 3.07Å; E177-C179 VanDerWaalsContact C-N 3.28Å; E177-C179 PolarHBondContact O-N 2.89Å; E177-Q180 PolarHBondContact O-N 3.04Å; E177-N181 WeakPolarHBondContact O-CB 3.36Å; E177-N181 VanDerWaalsContact O-CG 3.3Å; E177-N181 PolarHBondContact O-N 2.82Å; E177-N181 PolarHBondContact O-ND2 2.86Å
178T92.8Very high85.6Confident56 Ų5671.3 Ų71.334%0.34440%0.401SS..Hα-helixtrans-62.2-39.3179.155.40000111.3T175 N181 A182T175-T178 PolarHBondContact N-OG1 2.76Å; T175-T178 PolarHBondContact O-N 2.9Å; T175-T178 PolarHBondContact O-OG1 3Å; T175-T178 WeakPolarHBondContact OG1-CB 3.5Å; T175-T178 WeakPolarHBondContact OG1-CG2 3.44Å; T175-T178 PolarHBondContact OG1-N 3.46Å; T175-T178 PolarHBondContact OG1-OG1 2.86Å; T178-N181 PolarHBondContact O-N 2.85Å; T178-A182 WeakPolarHBondContact O-CB 3.47Å; T178-A182 PolarHBondContact O-N 3.46Å; T178-A182 VanDerWaalsContact O-N 3.07Å
179C92.4Very high86.8Confident0 Ų067.6 Ų67.60%038%0.384CS..Hα-helixtrans-59.9-46.4174.6178.40000113.7T175 E177 A182 C189 I190 W191 C198T175-C179 WeakPolarHBondContact O-CB 3.06Å; T175-C179 PolarHBondContact O-N 2.98Å; E177-C179 VanDerWaalsContact C-N 3.28Å; E177-C179 PolarHBondContact O-N 2.89Å; C179-A182 WeakPolarHBondContact O-CB 3.31Å; C179-A182 PolarHBondContact O-N 2.95Å; C179-C189 WeakPolarHBondContact O-CB 3.42Å; C179-I190 PolarHBondContact SG-O 2.79Å; C179-I190 VanDerWaalsContact SG-O 3.38Å; C179-W191 HydrophobicContact CB-CB 4.31Å; C179-W191 HydrophobicContact CB-CE3 3.82Å; C179-W191 VanDerWaalsContact SG-CA 3.57Å; C179-W191 PolarHBondContact SG-N 2.87Å; C179-W191 VanDerWaalsContact SG-N 3.38Å; C179-C198 WeakPolarHBondContact CA-SG 3.28Å; C179-C198 HydrophobicContact CB-CB 3.51Å; C179-C198 WeakPolarHBondContact CB-SG 3.16Å; C179-C198 VanDerWaalsContact SG-CA 3.53Å; C179-C198 WeakPolarHBondContact SG-CB 3.48Å; C179-C198 CovalentContact SG-SG 2.01Å; C179-C198 PolarHBondContact SG-SG 2.72Å
180Q90.2Very high87.7Confident120 Ų12065.2 Ų65.256%0.56137%0.372SS*.Hα-helixtrans-69.8-39.2179.9-73.1171.68.200111.3S176 E177 A182 T183S176-Q180 WeakPolarHBondContact O-CB 3.26Å; S176-Q180 VanDerWaalsContact O-CG 3.25Å; S176-Q180 WeakPolarHBondContact O-CG 3.25Å; S176-Q180 PolarHBondContact O-N 3.41Å; E177-Q180 PolarHBondContact O-N 3.04Å; Q180-A182 PolarHBondContact O-N 2.87Å; Q180-T183 PolarHBondContact O-N 2.97Å; Q180-T183 PolarHBondContact O-OG1 3.39Å
181N91.1Very high88.1Confident125 Ų12567.2 Ų67.267%0.66838%0.379SS*.Hα-helixtrans-67.8-18.8177.7-72.1-30000113.9E177 T178 T183E177-N181 WeakPolarHBondContact O-CB 3.36Å; E177-N181 VanDerWaalsContact O-CG 3.3Å; E177-N181 PolarHBondContact O-N 2.82Å; E177-N181 PolarHBondContact O-ND2 2.86Å; T178-N181 PolarHBondContact O-N 2.85Å; N181-T183 VanDerWaalsContact C-N 3.26Å; N181-T183 PolarHBondContact O-N 2.95Å
182A88.4Confident88.7Confident4 Ų464.6 Ų64.63%0.03336%0.361CS..THydrogen-bonded Turntrans-77.1-0.8177.300000115.4Y173 T178 C179 Q180 T184 C189Y173-A182 HydrophobicContact CD1-CB 4.45Å; Y173-A182 HydrophobicContact CD2-CB 3.36Å; Y173-A182 HydrophobicContact CE1-CB 4.22Å; Y173-A182 HydrophobicContact CE2-CB 3.09Å; Y173-A182 HydrophobicContact CG-CB 4.04Å; T178-A182 WeakPolarHBondContact O-CB 3.47Å; T178-A182 PolarHBondContact O-N 3.46Å; T178-A182 VanDerWaalsContact O-N 3.07Å; C179-A182 WeakPolarHBondContact O-CB 3.31Å; C179-A182 PolarHBondContact O-N 2.95Å; Q180-A182 PolarHBondContact O-N 2.87Å; A182-T184 PolarHBondContact O-N 3.24Å; A182-C189 HydrophobicContact CB-CB 4.29Å
183T87.3Confident89.1Confident69 Ų6965.7 Ų65.742%0.42337%0.366SS..  trans-70.4118.9177.7-68.20000110.6Q180 N181 M187 C189Q180-T183 PolarHBondContact O-N 2.97Å; Q180-T183 PolarHBondContact O-OG1 3.39Å; N181-T183 VanDerWaalsContact C-N 3.26Å; N181-T183 PolarHBondContact O-N 2.95Å; T183-M187 CarbonylContact C-O 3.5Å; T183-M187 WeakPolarHBondContact CA-O 3.21Å; T183-C189 PolarHBondContact OG1-N 3.02Å; T183-C189 PolarHBondContact OG1-O 2.79Å
184T84Confident89.2Confident66 Ų6670.7 Ų70.741%0.40539%0.388SS..BIsolated β-bridgetrans-112176.5178.270.60000111A182 N186 M187A182-T184 PolarHBondContact O-N 3.24Å; T184-N186 PolarHBondContact O-N 2.64Å; T184-N186 VanDerWaalsContact O-N 3.14Å; T184-N186 PolarHBondContact OG1-N 3.34Å; T184-M187 PolarHBondContact N-O 2.85Å; T184-M187 PolarHBondContact O-N 2.78Å; T184-M187 VanDerWaalsContact O-O 3.12Å; T184-M187 PolarHBondContact OG1-N 2.9Å
185A81.7Confident89Confident106 Ų10666.3 Ų66.388%0.87638%0.375SS*.THydrogen-bonded Turntrans-60.8-20.7175.500000114.1
186N75.7Confident88.9Confident149 Ų14971.1 Ų71.180%0.79739%0.39SS*.THydrogen-bonded Turntrans-112.5-7.4-176.3-64.8-11.9000113.8T184T184-N186 PolarHBondContact O-N 2.64Å; T184-N186 VanDerWaalsContact O-N 3.14Å; T184-N186 PolarHBondContact OG1-N 3.34Å
187M83.1Confident88.9Confident6 Ų675.7 Ų75.73%0.0340%0.403CS..BIsolated β-bridgetrans-146.6126.5-175.2178.9178.162.100110.9E168 C170 T183 T184 E200 N202E168-M187 HydrophobicContact CB-CE 3.81Å; E168-M187 VanDerWaalsContact O-CE 3.24Å; E168-M187 WeakPolarHBondContact O-CE 3.48Å; C170-M187 VanDerWaalsContact SG-CG 3.6Å; C170-M187 PolarHBondContact SG-SD 3.25Å; T183-M187 CarbonylContact C-O 3.5Å; T183-M187 WeakPolarHBondContact CA-O 3.21Å; T184-M187 PolarHBondContact N-O 2.85Å; T184-M187 PolarHBondContact O-N 2.78Å; T184-M187 VanDerWaalsContact O-O 3.12Å; T184-M187 PolarHBondContact OG1-N 2.9Å; M187-E200 HydrophobicContact CG-CG 4.33Å; M187-E200 HydrophobicContact SD-CG 4.2Å; M187-N202 WeakPolarHBondContact CA-OD1 3.5Å
188T88.8Confident88.8Confident48 Ų4869.4 Ų69.429%0.29437%0.374SS..  trans-105.1114.9176.9-59.30000109.6S201 N202T188-S201 PolarHBondContact O-N 3.07Å; T188-N202 PolarHBondContact N-OD1 2.98Å; T188-N202 PolarHBondContact O-OD1 3.07Å
189C89.8Confident88.7Confident5 Ų569.3 Ų69.33%0.03437%0.371CS..EExtended strand (participates in β ladder)trans-101.7132.1179.6-64.90000111.7C170 C179 A182 T183C170-C189 WeakPolarHBondContact CA-SG 3.43Å; C170-C189 HydrophobicContact CB-CB 3.82Å; C170-C189 WeakPolarHBondContact CB-SG 3.45Å; C170-C189 WeakPolarHBondContact SG-CA 3.43Å; C170-C189 WeakPolarHBondContact SG-CB 3.48Å; C170-C189 CovalentContact SG-SG 2.04Å; C170-C189 PolarHBondContact SG-SG 3.06Å; C179-C189 WeakPolarHBondContact O-CB 3.42Å; A182-C189 HydrophobicContact CB-CB 4.29Å; T183-C189 PolarHBondContact OG1-N 3.02Å; T183-C189 PolarHBondContact OG1-O 2.79Å
190I92.9Very high88.5Confident22 Ų2272.5 Ų72.511%0.11339%0.386CS..EExtended strand (participates in β ladder)trans-126.7140.3174.267.3175.1000110.8C179 I199 K210 V211C179-I190 PolarHBondContact SG-O 2.79Å; C179-I190 VanDerWaalsContact SG-O 3.38Å; I190-I199 HydrophobicContact CD1-CD1 4.19Å; I190-I199 HydrophobicContact CD1-CG1 4.17Å; I190-I199 HydrophobicContact CG1-CD1 4.15Å; I190-I199 HydrophobicContact CG1-CG1 3.58Å; I190-I199 PolarHBondContact N-O 2.67Å; I190-I199 PolarHBondContact O-N 2.88Å; I190-K210 HydrophobicContact CD1-CB 3.82Å; I190-V211 HydrophobicContact CD1-CB 4.47Å; I190-V211 HydrophobicContact CD1-CG2 3.62Å; I190-V211 HydrophobicContact CG2-CG2 4.19Å
191W94.2Very high88.4Confident42 Ų4266.9 Ų66.916%0.15936%0.36CS..EExtended strand (participates in β ladder)trans-83.2119.2179.3179.1-104.5000111N174 S176 C179 Q193 K196 C198N174-W191 WeakPolarHBondContact O-CH2 3.25Å; S176-W191 VanDerWaalsContact CA-CD2 3.49Å; C179-W191 HydrophobicContact CB-CB 4.31Å; C179-W191 HydrophobicContact CB-CE3 3.82Å; C179-W191 VanDerWaalsContact SG-CA 3.57Å; C179-W191 PolarHBondContact SG-N 2.87Å; C179-W191 VanDerWaalsContact SG-N 3.38Å; W191-Q193 PolarHBondContact O-N 2.97Å; W191-K196 VanDerWaalsContact CH2-C 3.46Å; W191-K196 VanDerWaalsContact CH2-O 3.28Å; W191-K196 WeakPolarHBondContact CH2-O 3.42Å; W191-K196 HydrophobicContact CZ2-CB 4.32Å; W191-C198 HydrophobicContact CE3-CB 4.03Å; W191-C198 HydrophobicContact CZ3-CB 4.3Å
192C93.3Very high87.9Confident19 Ų1964.2 Ų64.213%0.12835%0.346CS..EExtended strand (participates in β ladder)trans-89.189.5-179.6-155.60000111.2K194 G195 K196 K197 I199 C214C192-K194 VanDerWaalsContact C-N 3.26Å; C192-K194 PolarHBondContact O-N 3.04Å; C192-G195 CarbonylContact O-C 3.5Å; C192-G195 PolarHBondContact O-N 2.91Å; C192-K196 WeakPolarHBondContact O-CA 3.19Å; C192-K196 PolarHBondContact O-N 3.09Å; C192-K197 WeakPolarHBondContact CA-O 3.24Å; C192-K197 WeakPolarHBondContact CB-O 3.4Å; C192-K197 PolarHBondContact N-O 3.1Å; C192-K197 PolarHBondContact O-N 2.63Å; C192-I199 HydrophobicContact CB-CD1 4.35Å; C192-I199 HydrophobicContact CB-CG1 4.39Å; C192-I199 HydrophobicContact CB-CG2 4.31Å; C192-C214 VanDerWaalsContact CA-SG 3.53Å; C192-C214 HydrophobicContact CB-CB 3.88Å; C192-C214 WeakPolarHBondContact CB-SG 3.43Å; C192-C214 WeakPolarHBondContact SG-CA 3.11Å; C192-C214 WeakPolarHBondContact SG-CB 3.04Å; C192-C214 CovalentContact SG-SG 2.04Å; C192-C214 PolarHBondContact SG-SG 3.44Å
193Q91.5Very high87.6Confident110 Ų11067.5 Ų67.551%0.51436%0.363SS..THydrogen-bonded Turntrans-57.6-38.5-175.7-170.869.1-4.600112.7W191 G195 C214 V216W191-Q193 PolarHBondContact O-N 2.97Å; Q193-G195 VanDerWaalsContact C-N 3.31Å; Q193-G195 PolarHBondContact O-N 3.23Å; Q193-C214 PolarHBondContact N-O 3.22Å; Q193-V216 HydrophobicContact CB-CG2 4.26Å; Q193-V216 HydrophobicContact CG-CG2 3.82Å
194K88.5Confident87.4Confident147 Ų14769.2 Ų69.264%0.63938%0.375SS*.THydrogen-bonded Turntrans-60.6-34.9174.8-173.2178.4-178.5178.20113.4C192 D213 C214C192-K194 VanDerWaalsContact C-N 3.26Å; C192-K194 PolarHBondContact O-N 3.04Å; K194-D213 WeakPolarHBondContact CD-O 3.48Å; K194-C214 PolarHBondContact N-O 3.14Å; K194-C214 VanDerWaalsContact N-O 3.09Å
195G85.8Confident87.3Confident43 Ų4372.5 Ų72.544%0.44339%0.39SS..THydrogen-bonded Turntrans-102.9-6-178.700000115.4C192 Q193 K197C192-G195 CarbonylContact O-C 3.5Å; C192-G195 PolarHBondContact O-N 2.91Å; Q193-G195 VanDerWaalsContact C-N 3.31Å; Q193-G195 PolarHBondContact O-N 3.23Å; G195-K197 PolarHBondContact O-N 3.48Å
196K89.9Confident87.4Confident169 Ų16969.5 Ų69.574%0.73536%0.361SS*.THydrogen-bonded Turntrans47.637.7-169.2-60.6-177.5-179.8177.70113.8W191 C192W191-K196 VanDerWaalsContact CH2-C 3.46Å; W191-K196 VanDerWaalsContact CH2-O 3.28Å; W191-K196 WeakPolarHBondContact CH2-O 3.42Å; W191-K196 HydrophobicContact CZ2-CB 4.32Å; C192-K196 WeakPolarHBondContact O-CA 3.19Å; C192-K196 PolarHBondContact O-N 3.09Å
197K92Very high87.8Confident149 Ų14965.5 Ų65.565%0.64834%0.338SS*.EExtended strand (participates in β ladder)trans-135.2146.4-178.5-72.9178.8-178.5-176.80110.3C192 G195C192-K197 WeakPolarHBondContact CA-O 3.24Å; C192-K197 WeakPolarHBondContact CB-O 3.4Å; C192-K197 PolarHBondContact N-O 3.1Å; C192-K197 PolarHBondContact O-N 2.63Å; G195-K197 PolarHBondContact O-N 3.48Å
198C90.9Very high88Confident3 Ų368.4 Ų68.42%0.0236%0.358CS..EExtended strand (participates in β ladder)trans-82139.2169.7-170.40000110.6C170 Y173 C179 W191C170-C198 WeakPolarHBondContact O-CB 3.2Å; C170-C198 PolarHBondContact O-SG 3Å; Y173-C198 WeakPolarHBondContact O-CB 3.27Å; C179-C198 WeakPolarHBondContact CA-SG 3.28Å; C179-C198 HydrophobicContact CB-CB 3.51Å; C179-C198 WeakPolarHBondContact CB-SG 3.16Å; C179-C198 VanDerWaalsContact SG-CA 3.53Å; C179-C198 WeakPolarHBondContact SG-CB 3.48Å; C179-C198 CovalentContact SG-SG 2.01Å; C179-C198 PolarHBondContact SG-SG 2.72Å; W191-C198 HydrophobicContact CE3-CB 4.03Å; W191-C198 HydrophobicContact CZ3-CB 4.3Å
199I90.2Very high87.9Confident54 Ų5471.3 Ų71.328%0.27737%0.372SS..EExtended strand (participates in β ladder)trans-134.3150.5-176.666.8169.3000112.5I190 C192 K210 C214I190-I199 HydrophobicContact CD1-CD1 4.19Å; I190-I199 HydrophobicContact CD1-CG1 4.17Å; I190-I199 HydrophobicContact CG1-CD1 4.15Å; I190-I199 HydrophobicContact CG1-CG1 3.58Å; I190-I199 PolarHBondContact N-O 2.67Å; I190-I199 PolarHBondContact O-N 2.88Å; C192-I199 HydrophobicContact CB-CD1 4.35Å; C192-I199 HydrophobicContact CB-CG1 4.39Å; C192-I199 HydrophobicContact CB-CG2 4.31Å; I199-K210 HydrophobicContact CD1-CB 4.46Å; I199-C214 WeakPolarHBondContact CD1-SG 3.42Å
200E88.7Confident87.8Confident67 Ų6774.6 Ų74.631%0.31339%0.385SS..EExtended strand (participates in β ladder)trans-75.4136.1175.4-75.7177.4-126.900112.4C170 M187 N202 K210C170-E200 HydrophobicContact CB-CG 3.81Å; C170-E200 WeakPolarHBondContact SG-CG 3.1Å; M187-E200 HydrophobicContact CG-CG 4.33Å; M187-E200 HydrophobicContact SD-CG 4.2Å; E200-N202 PolarHBondContact OE2-ND2 2.67Å; E200-K210 PolarHBondContact O-NZ 3.06Å
201S88.1Confident87.6Confident2 Ų275.2 Ų75.21%0.01439%0.39CS..  trans-134.940-177.1-151.30000111.8T188 N203 H207T188-S201 PolarHBondContact O-N 3.07Å; S201-N203 VanDerWaalsContact C-N 3.33Å; S201-N203 PolarHBondContact O-N 3.29Å; S201-H207 PolarHBondContact O-ND1 2.91Å; S201-H207 WeakPolarHBondContact OG-CA 3.1Å; S201-H207 PolarHBondContact OG-ND1 2.88Å
202N81.3Confident87.3Confident68 Ų6877.6 Ų77.636%0.36441%0.406SS..  trans-72.6-19.6-170.5-48.2-21.8000114M187 T188 E200 P204M187-N202 WeakPolarHBondContact CA-OD1 3.5Å; T188-N202 PolarHBondContact N-OD1 2.98Å; T188-N202 PolarHBondContact O-OD1 3.07Å; E200-N202 PolarHBondContact OE2-ND2 2.67Å; N202-P204 WeakPolarHBondContact O-CD 3.45Å
203N81.7Confident87Confident73 Ų7382.3 Ų82.339%0.3943%0.43SS..  trans-92.5114176.2176.1-7.5000110S201 D205 T206 H207S201-N203 VanDerWaalsContact C-N 3.33Å; S201-N203 PolarHBondContact O-N 3.29Å; N203-D205 VanDerWaalsContact C-N 3.33Å; N203-D205 PolarHBondContact O-N 3.43Å; N203-D205 WeakPolarHBondContact OD1-CB 3.4Å; N203-D205 PolarHBondContact OD1-N 3.26Å; N203-T206 PolarHBondContact O-N 3.36Å; N203-T206 VanDerWaalsContact O-N 3.17Å; N203-T206 PolarHBondContact O-OG1 2.86Å; N203-H207 PolarHBondContact O-N 2.87Å; N203-H207 VanDerWaalsContact O-N 3.16Å
204P83.1Confident86.9Confident105 Ų10577.5 Ų77.568%0.68241%0.408SS*.Hα-helixtrans-54-42.2-179.3-26.235.3000114.2N202 T206 H207N202-P204 WeakPolarHBondContact O-CD 3.45Å; P204-T206 PolarHBondContact O-N 2.98Å; P204-H207 WeakPolarHBondContact O-CB 3.48Å; P204-H207 PolarHBondContact O-N 3.17Å
205D81.9Confident86.7Confident136 Ų13678.1 Ų78.173%0.72741%0.406SS*.Hα-helixtrans-62.7-28.3-175.8-54.5-32.9000111.9N203N203-D205 VanDerWaalsContact C-N 3.33Å; N203-D205 PolarHBondContact O-N 3.43Å; N203-D205 WeakPolarHBondContact OD1-CB 3.4Å; N203-D205 PolarHBondContact OD1-N 3.26Å
206T83Confident86.3Confident42 Ų4280.6 Ų80.626%0.25841%0.413SS..Hα-helixtrans-98.4-8.3178.767.70000113.7N203 P204 S208 L209 K210N203-T206 PolarHBondContact O-N 3.36Å; N203-T206 VanDerWaalsContact O-N 3.17Å; N203-T206 PolarHBondContact O-OG1 2.86Å; P204-T206 PolarHBondContact O-N 2.98Å; T206-S208 PolarHBondContact O-N 3.42Å; T206-L209 PolarHBondContact O-N 3.28Å; T206-K210 WeakPolarHBondContact O-CG 3.49Å; T206-K210 PolarHBondContact O-N 2.91Å
207H85.3Confident85.3Confident66 Ų6681.2 Ų81.231%0.30642%0.418SS..Hα-helixtrans-63.7-48.1-169.2179.991.1000111.9S201 N203 P204 L209 K210 V211S201-H207 PolarHBondContact O-ND1 2.91Å; S201-H207 WeakPolarHBondContact OG-CA 3.1Å; S201-H207 PolarHBondContact OG-ND1 2.88Å; N203-H207 PolarHBondContact O-N 2.87Å; N203-H207 VanDerWaalsContact O-N 3.16Å; P204-H207 WeakPolarHBondContact O-CB 3.48Å; P204-H207 PolarHBondContact O-N 3.17Å; H207-L209 PolarHBondContact O-N 3.05Å; H207-K210 PolarHBondContact O-N 2.85Å; H207-V211 WeakPolarHBondContact O-CB 3.44Å; H207-V211 VanDerWaalsContact O-CG2 3.29Å; H207-V211 WeakPolarHBondContact O-CG2 3.07Å; H207-V211 PolarHBondContact O-N 2.86Å
208S87.3Confident83.7Confident67 Ų6783.8 Ų83.847%0.46943%0.429SS..Hα-helixtrans-61.7-41.6177.854.20000112.4T206 V211 N212T206-S208 PolarHBondContact O-N 3.42Å; S208-V211 PolarHBondContact O-N 3.26Å; S208-N212 WeakPolarHBondContact O-CB 3.42Å; S208-N212 VanDerWaalsContact O-CG 3.24Å; S208-N212 PolarHBondContact O-N 3.49Å; S208-N212 PolarHBondContact O-ND2 3.05Å
209L87Confident81.7Confident109 Ų10992.1 Ų92.157%0.57147%0.465SS*.Hα-helixtrans-61.1-52.2176.5-62.2175.3000111T206 H207 V211 N212 D213T206-L209 PolarHBondContact O-N 3.28Å; H207-L209 PolarHBondContact O-N 3.05Å; L209-V211 VanDerWaalsContact C-N 3.33Å; L209-V211 PolarHBondContact O-N 3.37Å; L209-N212 PolarHBondContact O-N 2.69Å; L209-N212 VanDerWaalsContact O-N 3.11Å; L209-D213 PolarHBondContact O-N 3.47Å
210K87.5Confident79.4Confident74 Ų7494.4 Ų94.432%0.32249%0.486SS..Hα-helixtrans-59.6-41.1177.3-70.6177.1170.2-177.10112.5I190 I199 E200 T206 H207 N212 C214I190-K210 HydrophobicContact CD1-CB 3.82Å; I199-K210 HydrophobicContact CD1-CB 4.46Å; E200-K210 PolarHBondContact O-NZ 3.06Å; T206-K210 WeakPolarHBondContact O-CG 3.49Å; T206-K210 PolarHBondContact O-N 2.91Å; H207-K210 PolarHBondContact O-N 2.85Å; K210-N212 VanDerWaalsContact C-N 3.32Å; K210-N212 PolarHBondContact O-N 3.39Å; K210-C214 VanDerWaalsContact O-CB 3.23Å; K210-C214 WeakPolarHBondContact O-CB 3.27Å; K210-C214 PolarHBondContact O-N 3.27Å; K210-C214 PolarHBondContact O-SG 3.31Å
211V88.4Confident77.2Confident35 Ų3598 Ų9821%0.21251%0.508CS..Hα-helixtrans-64-36.2176.3167.10000112I190 H207 S208 L209 R215I190-V211 HydrophobicContact CD1-CB 4.47Å; I190-V211 HydrophobicContact CD1-CG2 3.62Å; I190-V211 HydrophobicContact CG2-CG2 4.19Å; H207-V211 WeakPolarHBondContact O-CB 3.44Å; H207-V211 VanDerWaalsContact O-CG2 3.29Å; H207-V211 WeakPolarHBondContact O-CG2 3.07Å; H207-V211 PolarHBondContact O-N 2.86Å; S208-V211 PolarHBondContact O-N 3.26Å; L209-V211 VanDerWaalsContact C-N 3.33Å; L209-V211 PolarHBondContact O-N 3.37Å; V211-R215 WeakPolarHBondContact O-CG 3.37Å
212N87.6Confident74.8Confident91 Ų91104 Ų10449%0.48754%0.543SS..Hα-helixtrans-73.7-50.5178.4-72.1-20.2000111.8S208 L209 K210 C214 R215S208-N212 WeakPolarHBondContact O-CB 3.42Å; S208-N212 VanDerWaalsContact O-CG 3.24Å; S208-N212 PolarHBondContact O-N 3.49Å; S208-N212 PolarHBondContact O-ND2 3.05Å; L209-N212 PolarHBondContact O-N 2.69Å; L209-N212 VanDerWaalsContact O-N 3.11Å; K210-N212 VanDerWaalsContact C-N 3.32Å; K210-N212 PolarHBondContact O-N 3.39Å; N212-C214 PolarHBondContact O-N 3.42Å; N212-C214 VanDerWaalsContact O-N 3.11Å; N212-R215 WeakPolarHBondContact O-CB 3.42Å; N212-R215 PolarHBondContact O-N 3.08Å
213D87.3Confident72.7Confident118 Ų118108.3 Ų108.363%0.63157%0.567SS**Hα-helixtrans-56.4-29.8179-100.222000113.5K194 L209K194-D213 WeakPolarHBondContact CD-O 3.48Å; L209-D213 PolarHBondContact O-N 3.47Å
214C88.9Confident70.7Confident9 Ų9113 Ų1136%0.06159%0.592CS.*THydrogen-bonded Turntrans-82.9-11.5-179.2-81.90000115.3C192 Q193 K194 I199 K210 N212C192-C214 VanDerWaalsContact CA-SG 3.53Å; C192-C214 HydrophobicContact CB-CB 3.88Å; C192-C214 WeakPolarHBondContact CB-SG 3.43Å; C192-C214 WeakPolarHBondContact SG-CA 3.11Å; C192-C214 WeakPolarHBondContact SG-CB 3.04Å; C192-C214 CovalentContact SG-SG 2.04Å; C192-C214 PolarHBondContact SG-SG 3.44Å; Q193-C214 PolarHBondContact N-O 3.22Å; K194-C214 PolarHBondContact N-O 3.14Å; K194-C214 VanDerWaalsContact N-O 3.09Å; I199-C214 WeakPolarHBondContact CD1-SG 3.42Å; K210-C214 VanDerWaalsContact O-CB 3.23Å; K210-C214 WeakPolarHBondContact O-CB 3.27Å; K210-C214 PolarHBondContact O-N 3.27Å; K210-C214 PolarHBondContact O-SG 3.31Å; N212-C214 PolarHBondContact O-N 3.42Å; N212-C214 VanDerWaalsContact O-N 3.11Å
215R85.3Confident68.3Low160 Ų160115.9 Ų115.960%0.60460%0.601SS**SBendtrans-75.4145.8175.4-72.4166.4-176.4-169.8-1.3110V211 N212V211-R215 WeakPolarHBondContact O-CG 3.37Å; N212-R215 WeakPolarHBondContact O-CB 3.42Å; N212-R215 PolarHBondContact O-N 3.08Å
216V77.2Confident66.3Low95 Ų95114.5 Ų114.558%0.57660%0.602SS**PPolyproline II helixtrans-88.2121.4168178.40000107.3Q193 K218Q193-V216 HydrophobicContact CB-CG2 4.26Å; Q193-V216 HydrophobicContact CG-CG2 3.82Å; V216-K218 PolarHBondContact O-N 3.26Å
217E68.4Low64.1Low183 Ų183117.2 Ų117.286%0.85562%0.622SS**PPolyproline II helixtrans-62.8124.5171.2-66-175.9158.700109.4K219E217-K219 PolarHBondContact O-N 3.49Å; E217-K219 VanDerWaalsContact O-N 3.17Å
218K58.7Low61.9Low203 Ų203119.1 Ų119.188%0.88364%0.643SS**  trans-72.9105.8167.6-82.9-169.7172.1-172.30108.5V216 S220V216-K218 PolarHBondContact O-N 3.26Å; K218-S220 PolarHBondContact O-N 3.49Å
219K48.8Very low59.5Low177 Ų177121.8 Ų121.877%0.7766%0.657SS**  trans-57.6122.4153-79.4-168.2172-170.20108.3E217 D221E217-K219 PolarHBondContact O-N 3.49Å; E217-K219 VanDerWaalsContact O-N 3.17Å; K219-D221 PolarHBondContact O-N 2.86Å
220S41.9Very low57.1Low103 Ų103121.6 Ų121.672%0.7266%0.662SS**  trans-91.979.2170.755.30000108.6K218 V222K218-S220 PolarHBondContact O-N 3.49Å; S220-V222 PolarHBondContact O-N 3.4Å
221D42.5Very low54.5Low143 Ų143125.6 Ų125.677%0.76569%0.685SS**  trans-70.8101.4174.6-64.1-46.3000108.8K219K219-D221 PolarHBondContact O-N 2.86Å
222V36.8Very low52.1Low126 Ų126132.2 Ų132.276%0.76471%0.711SS**  trans-110.199175.1177.90000107.9S220S220-V222 PolarHBondContact O-N 3.4Å
223N37.1Very low49.8Very low160 Ų160132.8 Ų132.886%0.85671%0.714SS**  trans-166.7114.1162.8-97.9-28.7000108.9
224D39.9Very low47.6Very low172 Ų172133.6 Ų133.692%0.9272%0.717SS**  trans-155.9153.5135.7-130.4-30.7000110.6
225L34.1Very low45.1Very low164 Ų164141.2 Ų141.286%0.85975%0.752SS**  trans-146.3113.9-156.7-177.990.4000113.4
226S39.7Very low42.6Very low107 Ų107139.1 Ų139.175%0.74876%0.757SS**  trans-160119.8165.457.20000115.1
227S37.5Very low40.4Very low99 Ų99140.1 Ų140.169%0.69276%0.764SS**  trans40.395.814957.30000118.9
228S38Very low38.6Very low106 Ų106138.6 Ų138.674%0.74176%0.76SS**  83.716979.275.90000113
229T37.1Very low37.2Very low124 Ų124139.4 Ų139.476%0.76176%0.758SS**  cis-133.2-13914.2-34.30000111.6
230P35.4Very low36.3Very low105 Ų105136 Ų13668%0.68276%0.757SS**  trans-118.9134.6-142.938.6-19.6000118.8
231I33.8Very low35.7Very low157 Ų157137.4 Ų137.481%0.80576%0.761SS**  trans56.696.8130.7-50.2174.1000119.1
232K38.1Very low35.3Very low175 Ų175140.4 Ų140.476%0.76177%0.767SS**  -153.5149.7121.7-80.8-150.6153.6-74.70108.4
233D38.8Very low35.1Very low103 Ų103139.5 Ų139.555%0.55176%0.762SS**  cis-155.3173.1-6.8-1196000113.2
234I40.6Very low34.9Very low134 Ų134140.3 Ų140.369%0.68776%0.76SS**  trans-23137.9151.2-62.7162.7000113.9
235E37.3Very low34.5Very low169 Ų169140.3 Ų140.379%0.7976%0.76SS**  cis-152.2141.219.4-141.2147.9-158.600114.5
236T32.5Very low34.3Very low117 Ų117140.9 Ų140.972%0.71876%0.761SS**  trans63.6101.7132.1-67.50000123.4
237T31.3Very low34Very low116 Ų116141.6 Ų141.671%0.71276%0.761SS**  89.9103.1119.8-61.50000122
238L31.4Very low33.7Very low150 Ų150143.7 Ų143.779%0.78577%0.769SS**  65.8130.1129.9-13389.5000118.1
239R27.9Very low33.5Very low220 Ų220148.7 Ų148.783%0.8377%0.772SS**  cis-166139.130.9-166.5171.4-178.6166.3-0.5113.1
240S31.4Very low33.7Very low106 Ų106147.9 Ų147.974%0.74177%0.767SS**  trans5884.7152.8-175.20000119.4K242S240-K242 PolarHBondContact O-N 2.97Å
241T29Very low34Very low132 Ų132148.7 Ų148.781%0.8177%0.77SS**  trans-59.1128.2163.3-41.80000111.6
242K32.5Very low34.5Very low207 Ų207148.6 Ų148.690%0.977%0.766SS**  trans-92.3109.1179.3-164174.2-175.5178.70110.5S240S240-K242 PolarHBondContact O-N 2.97Å
243V34.2Very low34.8Very low107 Ų107146.4 Ų146.465%0.64876%0.759SS**  trans-86.4139.1-172.1176.40000111.9
244Q33.2Very low35.2Very low176 Ų176147.3 Ų147.382%0.82276%0.764SS**  trans49.4101.4162.8-71.1163.8-21.600118.6
245N30.1Very low35.5Very low172 Ų172149 Ų14992%0.9277%0.766SS**  trans-100.8103.4148.2-108.67.2000108.4
246M31.1Very low36Very low176 Ų176146.4 Ų146.487%0.86775%0.754SS**  trans-156.8149164.9-130172.8-173.700111.6
247T32.2Very low37.1Very low122 Ų122147.5 Ų147.575%0.74875%0.751SS**  trans70.346.8168.7-38.60000117.3
248T31.9Very low38.2Very low143 Ų143149.6 Ų149.688%0.87775%0.75SS**  trans-90.197.3150.211.20000109.5
249R34.6Very low40Very low212 Ų212145.6 Ų145.680%0.873%0.734SS**  trans-158.9-15.7169.5-129.1176.6-174.7-176.3-0119.4
250T39.8Very low42Very low107 Ų107139.2 Ų139.266%0.65671%0.714SS**SBendtrans-94.21.1-167.137.30000116.5
251T42.5Very low44Very low121 Ų121141.2 Ų141.274%0.74271%0.705SS**SBendtrans-95.7-18-174.6-38.10000114.3
252E43.5Very low46.3Very low156 Ų156141.4 Ų141.473%0.72969%0.692SS**Hα-helixtrans-85.4-40.6-178.2-65.6-170.4121.100112.7N254 K255 Q256E252-N254 VanDerWaalsContact C-N 3.3Å; E252-N254 PolarHBondContact O-N 3.41Å; E252-K255 PolarHBondContact O-N 3.4Å; E252-K255 VanDerWaalsContact O-N 3.07Å; E252-Q256 PolarHBondContact O-N 2.82Å
253E45.3Very low48.6Very low129 Ų129136.1 Ų136.160%0.60367%0.673SS**Hα-helixtrans-56.2-40.8-174.4-62.1-179.1144.100112.7Q256 H257E253-Q256 PolarHBondContact O-N 2.88Å; E253-H257 WeakPolarHBondContact O-CB 3.06Å; E253-H257 PolarHBondContact O-N 3.46Å
254N47.3Very low51Low121 Ų121139 Ų13965%0.64767%0.673SS**Hα-helixtrans-71.3-32.6-178.9-157.2-12.8000112.4E252 K258E252-N254 VanDerWaalsContact C-N 3.3Å; E252-N254 PolarHBondContact O-N 3.41Å; N254-K258 PolarHBondContact O-N 3.07Å
255K46Very low53.2Low170 Ų170133.6 Ų133.674%0.73965%0.652SS**Hα-helixtrans-68.4-42.7169.5-86.1-173.7174.2-179.40111.3E252 K258 S259E252-K255 PolarHBondContact O-N 3.4Å; E252-K255 VanDerWaalsContact O-N 3.07Å; K255-K258 PolarHBondContact O-N 3.21Å; K255-S259 WeakPolarHBondContact O-CB 3.48Å; K255-S259 PolarHBondContact O-N 3.16Å; K255-S259 VanDerWaalsContact O-N 3.08Å
256Q48.7Very low55.8Low115 Ų115127 Ų12754%0.53762%0.618SS.*Hα-helixtrans-63.8-44.5179.7-171.3172.3-0.900111.6E252 E253 K258 S259 H260E252-Q256 PolarHBondContact O-N 2.82Å; E253-Q256 PolarHBondContact O-N 2.88Å; Q256-K258 PolarHBondContact O-N 2.77Å; Q256-S259 PolarHBondContact O-N 2.93Å; Q256-H260 PolarHBondContact O-CD2 3.43Å; Q256-H260 VanDerWaalsContact O-CD2 3.28Å; Q256-H260 PolarHBondContact O-N 3.07Å
257H54.9Low58.4Low140 Ų140122.7 Ų122.765%0.64860%0.598SS**Hα-helixtrans-61.3-45.3178.2-167.3-89.1000112.4E253 S259 H260 W261E253-H257 WeakPolarHBondContact O-CB 3.06Å; E253-H257 PolarHBondContact O-N 3.46Å; H257-S259 VanDerWaalsContact C-N 3.33Å; H257-S259 PolarHBondContact O-N 3.37Å; H257-H260 PolarHBondContact O-N 3.08Å; H257-W261 PolarHBondContact O-N 2.04Å
258K55.7Low61.1Low160 Ų160120.1 Ų120.170%0.69658%0.583SS**Hα-helixtrans-67.1-33.5179.2-150.5169-171.3174.70112.4N254 K255 Q256 Y262N254-K258 PolarHBondContact O-N 3.07Å; K255-K258 PolarHBondContact O-N 3.21Å; Q256-K258 PolarHBondContact O-N 2.77Å; K258-Y262 PolarHBondContact O-N 3.26Å
259S68.5Low63.8Low66 Ų66118 Ų11846%0.46257%0.566SS.*Hα-helixtrans-67.8-50172.7-1740000112.3K255 Q256 H257 W261 Y262 L263K255-S259 WeakPolarHBondContact O-CB 3.48Å; K255-S259 PolarHBondContact O-N 3.16Å; K255-S259 VanDerWaalsContact O-N 3.08Å; Q256-S259 PolarHBondContact O-N 2.93Å; H257-S259 VanDerWaalsContact C-N 3.33Å; H257-S259 PolarHBondContact O-N 3.37Å; S259-W261 PolarHBondContact O-N 3.2Å; S259-Y262 PolarHBondContact O-N 2.99Å; S259-L263 PolarHBondContact O-N 3.43Å; S259-L263 VanDerWaalsContact O-N 3.09Å
260H69Low66.4Low85 Ų85111.2 Ų111.239%0.39455%0.548SS..Hα-helixtrans-59.3-44.1177.9-86.5-122.7000112Q256 H257 Y262 L263 Y264Q256-H260 PolarHBondContact O-CD2 3.43Å; Q256-H260 VanDerWaalsContact O-CD2 3.28Å; Q256-H260 PolarHBondContact O-N 3.07Å; H257-H260 PolarHBondContact O-N 3.08Å; H260-Y262 VanDerWaalsContact C-N 3.32Å; H260-Y262 PolarHBondContact O-N 3.31Å; H260-L263 PolarHBondContact O-N 3.5Å; H260-Y264 HydrophobicContact CB-CD2 4.21Å; H260-Y264 AromaticContact ND1-CE2 3.63Å; H260-Y264 VanDerWaalsContact O-CD2 3.28Å; H260-Y264 WeakPolarHBondContact O-CD2 3.43Å; H260-Y264 PolarHBondContact O-N 3.4Å
261W73.9Confident68.8Low148 Ų148108.4 Ų108.456%0.56154%0.536SS*.Hα-helixtrans-58.6-42.5178.5-179.177.7000112.5H257 S259 V265 V266H257-W261 PolarHBondContact O-N 2.04Å; S259-W261 PolarHBondContact O-N 3.2Å; W261-V265 HydrophobicContact CG-CG2 4.43Å; W261-V265 VanDerWaalsContact O-CB 3.25Å; W261-V265 WeakPolarHBondContact O-CB 3.2Å; W261-V265 PolarHBondContact O-N 3.04Å; W261-V266 HydrophobicContact CE3-CG2 4.18Å; W261-V266 HydrophobicContact CH2-CG2 4Å; W261-V266 HydrophobicContact CZ2-CG2 4.46Å; W261-V266 HydrophobicContact CZ3-CG2 3.84Å
262Y76.6Confident71.1Confident137 Ų137105 Ų10554%0.53752%0.516SS..Iπ-helixtrans-64.8-44.9176.7-163.7-91.9000112.1K258 S259 H260 V266 I267K258-Y262 PolarHBondContact O-N 3.26Å; S259-Y262 PolarHBondContact O-N 2.99Å; H260-Y262 VanDerWaalsContact C-N 3.32Å; H260-Y262 PolarHBondContact O-N 3.31Å; Y262-V266 HydrophobicContact CD2-CB 4Å; Y262-V266 HydrophobicContact CD2-CG1 4.2Å; Y262-V266 HydrophobicContact CD2-CG2 3.88Å; Y262-V266 HydrophobicContact CE2-CB 4.16Å; Y262-V266 HydrophobicContact CE2-CG1 3.85Å; Y262-V266 HydrophobicContact CE2-CG2 4.33Å; Y262-V266 HydrophobicContact CG-CB 4.3Å; Y262-V266 HydrophobicContact CG-CG2 4.42Å; Y262-V266 WeakPolarHBondContact O-CB 3.11Å; Y262-V266 PolarHBondContact O-N 3.38Å; Y262-I267 HydrophobicContact CD1-CD1 4.45Å; Y262-I267 HydrophobicContact CD1-CG1 4.36Å; Y262-I267 HydrophobicContact CE1-CG1 4.28Å; Y262-I267 PolarHBondContact O-N 3.46Å
263L81.1Confident73.4Confident95 Ų95102.3 Ų102.350%0.49751%0.507SS..Iπ-helixtrans-64.9-43.2-179.1-109.7159.2000113.5S259 H260 I267S259-L263 PolarHBondContact O-N 3.43Å; S259-L263 VanDerWaalsContact O-N 3.09Å; H260-L263 PolarHBondContact O-N 3.5Å; L263-I267 HydrophobicContact CD2-CD1 4.15Å; L263-I267 HydrophobicContact CG-CD1 4.44Å
264Y84.3Confident75.6Confident168 Ų168102.9 Ų102.966%0.65951%0.507SS*.Iπ-helixtrans-97.1-17.9-172.7-68.5-73.8000114.8H260 P268H260-Y264 HydrophobicContact CB-CD2 4.21Å; H260-Y264 AromaticContact ND1-CE2 3.63Å; H260-Y264 VanDerWaalsContact O-CD2 3.28Å; H260-Y264 WeakPolarHBondContact O-CD2 3.43Å; H260-Y264 PolarHBondContact O-N 3.4Å; Y264-P268 WeakPolarHBondContact O-CG 3.49Å
265V81.2Confident77.7Confident63 Ų63103.1 Ų103.138%0.38251%0.508SS..Iπ-helixtrans-112-51.4-179.7-172.70000111.9W261 L269W261-V265 HydrophobicContact CG-CG2 4.43Å; W261-V265 VanDerWaalsContact O-CB 3.25Å; W261-V265 WeakPolarHBondContact O-CB 3.2Å; W261-V265 PolarHBondContact O-N 3.04Å; V265-L269 HydrophobicContact CG1-CD1 4.17Å; V265-L269 WeakPolarHBondContact O-CB 2.95Å; V265-L269 PolarHBondContact O-N 2.89Å
266V83.2Confident79.9Confident33 Ų3399.9 Ų99.920%0.250%0.498CS..Iπ-helixtrans-73.8-46.2-172.1-176.20000111.7W261 Y262 L269 V270W261-V266 HydrophobicContact CE3-CG2 4.18Å; W261-V266 HydrophobicContact CH2-CG2 4Å; W261-V266 HydrophobicContact CZ2-CG2 4.46Å; W261-V266 HydrophobicContact CZ3-CG2 3.84Å; Y262-V266 HydrophobicContact CD2-CB 4Å; Y262-V266 HydrophobicContact CD2-CG1 4.2Å; Y262-V266 HydrophobicContact CD2-CG2 3.88Å; Y262-V266 HydrophobicContact CE2-CB 4.16Å; Y262-V266 HydrophobicContact CE2-CG1 3.85Å; Y262-V266 HydrophobicContact CE2-CG2 4.33Å; Y262-V266 HydrophobicContact CG-CB 4.3Å; Y262-V266 HydrophobicContact CG-CG2 4.42Å; Y262-V266 WeakPolarHBondContact O-CB 3.11Å; Y262-V266 PolarHBondContact O-N 3.38Å; V266-L269 PolarHBondContact O-N 3.47Å; V266-V270 HydrophobicContact CG1-CG2 4.32Å; V266-V270 WeakPolarHBondContact O-CG2 3.39Å; V266-V270 PolarHBondContact O-N 2.79Å
267I85.5Confident82Confident85 Ų8597.8 Ų97.844%0.43650%0.495SS..Hα-helixtrans-62-47.1-178.4-62.5177.8000112.1Y262 L263 L269 V270 A271Y262-I267 HydrophobicContact CD1-CD1 4.45Å; Y262-I267 HydrophobicContact CD1-CG1 4.36Å; Y262-I267 HydrophobicContact CE1-CG1 4.28Å; Y262-I267 PolarHBondContact O-N 3.46Å; L263-I267 HydrophobicContact CD2-CD1 4.15Å; L263-I267 HydrophobicContact CG-CD1 4.44Å; I267-L269 PolarHBondContact O-N 3.41Å; I267-V270 PolarHBondContact O-N 3Å; I267-A271 WeakPolarHBondContact O-CB 3.07Å; I267-A271 PolarHBondContact O-N 3.07Å
268P89.2Confident83.8Confident69 Ų6995.4 Ų95.445%0.44849%0.486SS..Hα-helixtrans-63.9-37.3176.4-26.137.8000113.9Y264 A271 S272Y264-P268 WeakPolarHBondContact O-CG 3.49Å; P268-A271 PolarHBondContact O-N 3.22Å; P268-S272 WeakPolarHBondContact O-CB 3.41Å; P268-S272 PolarHBondContact O-N 2.94Å; P268-S272 PolarHBondContact O-OG 3.34Å
269L89Confident85.5Confident99 Ų9989.5 Ų89.552%0.51847%0.471SS..Hα-helixtrans-60.1-51.9174.6-93.7166.6000111.1V265 V266 I267 A271 S272 L273V265-L269 HydrophobicContact CG1-CD1 4.17Å; V265-L269 WeakPolarHBondContact O-CB 2.95Å; V265-L269 PolarHBondContact O-N 2.89Å; V266-L269 PolarHBondContact O-N 3.47Å; I267-L269 PolarHBondContact O-N 3.41Å; L269-A271 VanDerWaalsContact C-N 3.35Å; L269-A271 PolarHBondContact O-N 3.26Å; L269-S272 PolarHBondContact O-N 3.18Å; L269-S272 PolarHBondContact O-OG 2.82Å; L269-L273 WeakPolarHBondContact O-CG 3.25Å; L269-L273 PolarHBondContact O-N 3.19Å
270V90Very high86.6Confident69 Ų6989.6 Ų89.642%0.41847%0.471SS..Hα-helixtrans-59.9-44.3178.2172.20000111.2V266 I267 S272 L273 F274V266-V270 HydrophobicContact CG1-CG2 4.32Å; V266-V270 WeakPolarHBondContact O-CG2 3.39Å; V266-V270 PolarHBondContact O-N 2.79Å; I267-V270 PolarHBondContact O-N 3Å; V270-S272 PolarHBondContact O-N 3.47Å; V270-L273 PolarHBondContact O-N 3.47Å; V270-F274 HydrophobicContact CG1-CD2 3.78Å; V270-F274 HydrophobicContact CG1-CE2 3.58Å; V270-F274 VanDerWaalsContact O-CD2 3.26Å; V270-F274 WeakPolarHBondContact O-CD2 2.95Å; V270-F274 PolarHBondContact O-N 2.93Å
271A90.3Very high87.7Confident48 Ų4891.1 Ų91.140%0.39748%0.48SS..Hα-helixtrans-61.3-42.1176.500000112.6I267 P268 L269 L273 F274 L275I267-A271 WeakPolarHBondContact O-CB 3.07Å; I267-A271 PolarHBondContact O-N 3.07Å; P268-A271 PolarHBondContact O-N 3.22Å; L269-A271 VanDerWaalsContact C-N 3.35Å; L269-A271 PolarHBondContact O-N 3.26Å; A271-L273 PolarHBondContact O-N 3.37Å; A271-F274 PolarHBondContact O-N 2.01Å; A271-L275 WeakPolarHBondContact O-CG 3.49Å; A271-L275 PolarHBondContact O-N 3.38Å
272S90.5Very high88.6Confident48 Ų4888.3 Ų88.334%0.33648%0.476SS..Hα-helixtrans-64.3-39.8177.775.80000112.3P268 L269 V270 L275 I276P268-S272 WeakPolarHBondContact O-CB 3.41Å; P268-S272 PolarHBondContact O-N 2.94Å; P268-S272 PolarHBondContact O-OG 3.34Å; L269-S272 PolarHBondContact O-N 3.18Å; L269-S272 PolarHBondContact O-OG 2.82Å; V270-S272 PolarHBondContact O-N 3.47Å; S272-L275 PolarHBondContact O-N 3.38Å; S272-I276 VanDerWaalsContact O-CG1 3.28Å; S272-I276 WeakPolarHBondContact O-CG1 3.48Å; S272-I276 PolarHBondContact O-N 3.01Å
273L91.5Very high89.2Confident101 Ų10190.2 Ų90.253%0.52948%0.482SS..Hα-helixtrans-64.1-41.4175.7-70.9170000111.6L269 V270 A271 I276 C277L269-L273 WeakPolarHBondContact O-CG 3.25Å; L269-L273 PolarHBondContact O-N 3.19Å; V270-L273 PolarHBondContact O-N 3.47Å; A271-L273 PolarHBondContact O-N 3.37Å; L273-I276 PolarHBondContact O-N 3.03Å; L273-C277 WeakPolarHBondContact O-CB 3.34Å; L273-C277 PolarHBondContact O-N 3.04Å; L273-C277 PolarHBondContact O-SG 2.97Å; L273-C277 VanDerWaalsContact O-SG 3.34Å
274F91.2Very high89.6Confident140 Ų14094.4 Ų94.461%0.61449%0.491SS*.Hα-helixtrans-62.4-43.3173.8-83.3-65.2000112.5V270 A271 C277 I278V270-F274 HydrophobicContact CG1-CD2 3.78Å; V270-F274 HydrophobicContact CG1-CE2 3.58Å; V270-F274 VanDerWaalsContact O-CD2 3.26Å; V270-F274 WeakPolarHBondContact O-CD2 2.95Å; V270-F274 PolarHBondContact O-N 2.93Å; A271-F274 PolarHBondContact O-N 2.01Å; F274-C277 PolarHBondContact O-N 2.98Å; F274-I278 WeakPolarHBondContact O-CD1 3.46Å; F274-I278 VanDerWaalsContact O-CG1 3.27Å; F274-I278 WeakPolarHBondContact O-CG1 3.49Å; F274-I278 PolarHBondContact O-N 3.33Å
275L91.8Very high89.8Confident127 Ų12793.7 Ų93.767%0.66549%0.488SS*.Hα-helixtrans-62.9-42176.8-70.4172.5000112.2A271 S272 I278 G279A271-L275 WeakPolarHBondContact O-CG 3.49Å; A271-L275 PolarHBondContact O-N 3.38Å; S272-L275 PolarHBondContact O-N 3.38Å; L275-I278 PolarHBondContact O-N 2.76Å; L275-G279 PolarHBondContact O-N 3.31Å
276I92Very high90.2Very high102 Ų10294.9 Ų94.952%0.52349%0.491SS..Hα-helixtrans-61.7-47.4174.8-68.7163.6000110.5S272 L273 I278 G279 C280S272-I276 VanDerWaalsContact O-CG1 3.28Å; S272-I276 WeakPolarHBondContact O-CG1 3.48Å; S272-I276 PolarHBondContact O-N 3.01Å; L273-I276 PolarHBondContact O-N 3.03Å; I276-I278 PolarHBondContact O-N 3.05Å; I276-G279 PolarHBondContact O-N 3.16Å; I276-C280 PolarHBondContact O-N 3.17Å; I276-C280 PolarHBondContact O-SG 2.82Å; I276-C280 VanDerWaalsContact O-SG 3.37Å
277C91.6Very high90.2Very high70 Ų7098 Ų9847%0.47351%0.506SS..Hα-helixtrans-59.8-44.5177.4-76.30000112.6L273 F274 C280 I281L273-C277 WeakPolarHBondContact O-CB 3.34Å; L273-C277 PolarHBondContact O-N 3.04Å; L273-C277 PolarHBondContact O-SG 2.97Å; L273-C277 VanDerWaalsContact O-SG 3.34Å; F274-C277 PolarHBondContact O-N 2.98Å; C277-C280 PolarHBondContact O-N 3.23Å; C277-I281 VanDerWaalsContact O-CG1 3.27Å; C277-I281 WeakPolarHBondContact O-CG1 3Å; C277-I281 PolarHBondContact O-N 3.27Å
278I92.7Very high90.1Very high90 Ų90103.6 Ų103.646%0.46252%0.522SS..Hα-helixtrans-61.8-45.4175.8-69.2163.8000110.4F274 L275 I276 C280 I281 I282F274-I278 WeakPolarHBondContact O-CD1 3.46Å; F274-I278 VanDerWaalsContact O-CG1 3.27Å; F274-I278 WeakPolarHBondContact O-CG1 3.49Å; F274-I278 PolarHBondContact O-N 3.33Å; L275-I278 PolarHBondContact O-N 2.76Å; I276-I278 PolarHBondContact O-N 3.05Å; I278-C280 PolarHBondContact O-N 3.47Å; I278-I281 PolarHBondContact O-N 3.19Å; I278-I282 HydrophobicContact CG2-CD1 3.76Å; I278-I282 HydrophobicContact CG2-CG1 4.46Å; I278-I282 WeakPolarHBondContact O-CG1 3.28Å; I278-I282 PolarHBondContact O-N 3.49Å
279G91.9Very high89.7Confident37 Ų37107.4 Ų107.438%0.38153%0.527SS..Hα-helixtrans-57.4-46.4174.800000112.7L275 I276 I281 I282 W283L275-G279 PolarHBondContact O-N 3.31Å; I276-G279 PolarHBondContact O-N 3.16Å; G279-I281 VanDerWaalsContact C-N 3.34Å; G279-I281 PolarHBondContact O-N 3.25Å; G279-I282 PolarHBondContact O-N 3.17Å; G279-W283 VanDerWaalsContact O-CB 3.26Å; G279-W283 WeakPolarHBondContact O-CB 3.08Å; G279-W283 PolarHBondContact O-N 3.3Å
280C92.5Very high89.2Confident68 Ų68109 Ų10946%0.45953%0.53SS..Hα-helixtrans-63.9-35176.3-70.10000113.3I276 C277 I278 R284I276-C280 PolarHBondContact O-N 3.17Å; I276-C280 PolarHBondContact O-SG 2.82Å; I276-C280 VanDerWaalsContact O-SG 3.37Å; C277-C280 PolarHBondContact O-N 3.23Å; I278-C280 PolarHBondContact O-N 3.47Å; C280-R284 WeakPolarHBondContact O-CB 3.23Å; C280-R284 VanDerWaalsContact O-CG 3.28Å; C280-R284 WeakPolarHBondContact O-CG 3.49Å; C280-R284 PolarHBondContact O-N 3.47Å
281I92.1Very high88.5Confident116 Ų116115.7 Ų115.760%0.59555%0.548SS*.Hα-helixtrans-68.1-48.4175.6-70.4163.6000110.5C277 I278 G279 W283 R284 W285C277-I281 VanDerWaalsContact O-CG1 3.27Å; C277-I281 WeakPolarHBondContact O-CG1 3Å; C277-I281 PolarHBondContact O-N 3.27Å; I278-I281 PolarHBondContact O-N 3.19Å; G279-I281 VanDerWaalsContact C-N 3.34Å; G279-I281 PolarHBondContact O-N 3.25Å; I281-W283 PolarHBondContact O-N 3.38Å; I281-R284 PolarHBondContact O-N 3.42Å; I281-W285 WeakPolarHBondContact O-CB 3.29Å; I281-W285 PolarHBondContact O-N 3.11Å
282I91.3Very high87.7Confident90 Ų90117.7 Ų117.746%0.46256%0.559SS.*Hα-helixtrans-61.7-44.4177.9-66.2168.8000110.5I278 G279 R284 W285 L286I278-I282 HydrophobicContact CG2-CD1 3.76Å; I278-I282 HydrophobicContact CG2-CG1 4.46Å; I278-I282 WeakPolarHBondContact O-CG1 3.28Å; I278-I282 PolarHBondContact O-N 3.49Å; G279-I282 PolarHBondContact O-N 3.17Å; I282-R284 PolarHBondContact O-N 2.94Å; I282-W285 PolarHBondContact O-N 2.04Å; I282-W285 VanDerWaalsContact O-N 3.16Å; I282-L286 HydrophobicContact CG2-CD1 3.98Å; I282-L286 HydrophobicContact CG2-CG 4.37Å; I282-L286 WeakPolarHBondContact O-CG 3.46Å; I282-L286 PolarHBondContact O-N 3.48Å
283W89.8Confident86.4Confident177 Ų177122 Ų12267%0.6758%0.578SS**Hα-helixtrans-60-45.3176.5-174.7-101.2000112.3G279 I281 W285 L286 L287G279-W283 VanDerWaalsContact O-CB 3.26Å; G279-W283 WeakPolarHBondContact O-CB 3.08Å; G279-W283 PolarHBondContact O-N 3.3Å; I281-W283 PolarHBondContact O-N 3.38Å; W283-W285 VanDerWaalsContact C-N 3.32Å; W283-W285 PolarHBondContact O-N 3.42Å; W283-L286 PolarHBondContact O-N 2.95Å; W283-L287 WeakPolarHBondContact O-CB 3.46Å; W283-L287 WeakPolarHBondContact O-CG 3.12Å; W283-L287 PolarHBondContact O-N 2.99Å
284R89.9Confident84.7Confident183 Ų183126 Ų12669%0.69159%0.594SS**Hα-helixtrans-63.2-35.6174.3-77.3176.2173.7-167-0.8112.5C280 I281 I282 R288C280-R284 WeakPolarHBondContact O-CB 3.23Å; C280-R284 VanDerWaalsContact O-CG 3.28Å; C280-R284 WeakPolarHBondContact O-CG 3.49Å; C280-R284 PolarHBondContact O-N 3.47Å; I281-R284 PolarHBondContact O-N 3.42Å; I282-R284 PolarHBondContact O-N 2.94Å; R284-R288 WeakPolarHBondContact O-CG 3.41Å; R284-R288 PolarHBondContact O-N 3.42Å; R284-R288 VanDerWaalsContact O-N 3.11Å
285W88.7Confident84.4Confident153 Ų153125.3 Ų125.358%0.5859%0.593SS**Hα-helixtrans-69.4-44.8176.9-171.783000112I281 I282 W283 R288 R289I281-W285 WeakPolarHBondContact O-CB 3.29Å; I281-W285 PolarHBondContact O-N 3.11Å; I282-W285 PolarHBondContact O-N 2.04Å; I282-W285 VanDerWaalsContact O-N 3.16Å; W283-W285 VanDerWaalsContact C-N 3.32Å; W283-W285 PolarHBondContact O-N 3.42Å; W285-R288 PolarHBondContact O-N 2.99Å; W285-R289 PolarHBondContact O-N 3.11Å
286L88.5Confident84Confident88 Ų88125.2 Ų125.246%0.46159%0.589SS.*Hα-helixtrans-63.6-41.4175.5-69.3173.3000112.2I282 W283 R288 R289 K290I282-L286 HydrophobicContact CG2-CD1 3.98Å; I282-L286 HydrophobicContact CG2-CG 4.37Å; I282-L286 WeakPolarHBondContact O-CG 3.46Å; I282-L286 PolarHBondContact O-N 3.48Å; W283-L286 PolarHBondContact O-N 2.95Å; L286-R288 PolarHBondContact O-N 3.09Å; L286-R289 PolarHBondContact O-N 3.35Å; L286-K290 PolarHBondContact O-N 3.23Å
287L84.5Confident83.6Confident97 Ų97126.5 Ų126.551%0.50859%0.593SS.*Hα-helixtrans-61.2-42174-79.1174.3000112.6W283 R291W283-L287 WeakPolarHBondContact O-CB 3.46Å; W283-L287 WeakPolarHBondContact O-CG 3.12Å; W283-L287 PolarHBondContact O-N 2.99Å; L287-R291 PolarHBondContact O-N 3.17Å
288R82.8Confident83.1Confident203 Ų203129.8 Ų129.877%0.76660%0.6SS**Hα-helixtrans-62.9-41.8173-76.9-178.3179.5-168.60.4111.7R284 W285 L286 R291 S292R284-R288 WeakPolarHBondContact O-CG 3.41Å; R284-R288 PolarHBondContact O-N 3.42Å; R284-R288 VanDerWaalsContact O-N 3.11Å; W285-R288 PolarHBondContact O-N 2.99Å; L286-R288 PolarHBondContact O-N 3.09Å; R288-R291 CarbonylContact O-C 3.53Å; R288-R291 PolarHBondContact O-N 3.25Å; R288-S292 PolarHBondContact O-N 3.4Å
289R82Confident82.5Confident149 Ų149132.3 Ų132.356%0.56261%0.608SS**Hα-helixtrans-66.7-38-179.9-167.4174.4-176.6-179.80.6112.6W285 L286 S292W285-R289 PolarHBondContact O-N 3.11Å; L286-R289 PolarHBondContact O-N 3.35Å; R289-S292 PolarHBondContact O-N 3.05Å
290K78.4Confident81.9Confident133 Ų133138.7 Ų138.758%0.57862%0.624SS**Hα-helixtrans-63.4-45.2174.8-163.4-174.6-172.6-112.90111.3L286 S292 N293 E294L286-K290 PolarHBondContact O-N 3.23Å; K290-S292 PolarHBondContact O-N 3.04Å; K290-N293 PolarHBondContact O-N 3.33Å; K290-N293 VanDerWaalsContact O-N 3.07Å; K290-E294 WeakPolarHBondContact CE-OE1 3.47Å; K290-E294 IonicContact NZ-OE1 2.96Å; K290-E294 PolarHBondContact NZ-OE1 3.45Å
291R75.4Confident81.1Confident210 Ų210143.7 Ų143.779%0.79264%0.635SS**THydrogen-bonded Turntrans-7419.7176.3-154.1-166.8-73.2-174.9-7.3114.2L287 R288L287-R291 PolarHBondContact O-N 3.17Å; R288-R291 CarbonylContact O-C 3.53Å; R288-R291 PolarHBondContact O-N 3.25Å
292S71.7Confident80.3Confident89 Ų89145.8 Ų145.862%0.62264%0.638SS**THydrogen-bonded Turntrans-124.31171.1-172.50000112R288 R289 K290R288-S292 PolarHBondContact O-N 3.4Å; R289-S292 PolarHBondContact O-N 3.05Å; K290-S292 PolarHBondContact O-N 3.04Å
293N64.2Low79.4Confident138 Ų138150.5 Ų150.574%0.73865%0.653SS**  trans-122.613.3178.2-75.334.4000111.2K290K290-N293 PolarHBondContact O-N 3.33Å; K290-N293 VanDerWaalsContact O-N 3.07Å
294E56.5Low78.4Confident186 Ų186148.1 Ų148.187%0.86965%0.652SS**  trans-120.80170.1-72170.817900107K290K290-E294 WeakPolarHBondContact CE-OE1 3.47Å; K290-E294 IonicContact NZ-OE1 2.96Å; K290-E294 PolarHBondContact NZ-OE1 3.45Å

Retrieved 294 of 294 residues in 273.2 ms (Link to these results)

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