A0A087X7K9_POEFO Loading...

Cellular retinoic acid-binding protein 1

Cytosolic CRABPs may regulate the access of retinoic acid to the nuclear retinoic acid receptors.

AlphaFold DB , UniProt , Accession A0A087X7K9, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 137 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
1M39.7Very low83Confident231 Ų23156.5 Ų56.5100%1.13834%0.344SS*.  0140.60-64.1-135.2-79.200108.2A3M1-A3 PolarHBondContact O-N 3.5Å
2P52.9Low84.2Confident99 Ų9960.1 Ų60.164%0.64336%0.358SS*.PPolyproline II helixtrans-56.5140.8173.515.1-17.9000109.5S4P2-S4 PolarHBondContact O-N 3.03Å
3A66.5Low85.2Confident60 Ų6059.3 Ų59.350%0.49636%0.357SS..PPolyproline II helixtrans-59.1128.3177.800000109M1 L5 V111M1-A3 PolarHBondContact O-N 3.5Å; A3-L5 PolarHBondContact O-N 3.01Å; A3-V111 HydrophobicContact CB-CB 4.08Å; A3-V111 HydrophobicContact CB-CG1 3.99Å
4S85.6Confident86.1Confident71 Ų7158.6 Ų58.650%0.49735%0.351SS..PPolyproline II helixtrans-63.5129.9178.1-178.80000109.9P2 C6P2-S4 PolarHBondContact O-N 3.03Å; S4-C6 PolarHBondContact O-N 3.17Å; S4-C6 WeakPolarHBondContact OG-CB 3.49Å; S4-C6 PolarHBondContact OG-N 3.25Å
5L90.8Very high86.9Confident6 Ų660.4 Ų60.43%0.03136%0.362CS..  trans-70.2-16.1171.8-72162.9000112.2A3 W9 I43 W89 L94 H109 V111 L116A3-L5 PolarHBondContact O-N 3.01Å; L5-W9 WeakPolarHBondContact O-CZ2 3.35Å; L5-W9 PolarHBondContact O-NE1 2.82Å; L5-I43 HydrophobicContact CB-CD1 4.36Å; L5-I43 HydrophobicContact CB-CG2 4.16Å; L5-I43 WeakPolarHBondContact O-CB 3.28Å; L5-W89 HydrophobicContact CD1-CH2 3.36Å; L5-W89 HydrophobicContact CD1-CZ2 3.93Å; L5-W89 HydrophobicContact CD1-CZ3 4.13Å; L5-W89 HydrophobicContact CG-CH2 4.08Å; L5-L94 HydrophobicContact CD1-CB 3.68Å; L5-L94 HydrophobicContact CD1-CD2 3.63Å; L5-L94 HydrophobicContact CD1-CG 4.25Å; L5-H109 HydrophobicContact CD2-CB 4.18Å; L5-V111 HydrophobicContact CD2-CG2 3.7Å; L5-V111 HydrophobicContact CG-CG2 4.48Å; L5-L116 HydrophobicContact CD2-CD1 3.45Å; L5-L116 VanDerWaalsContact CD2-CD1 3.45Å
6C94.1Very high87.6Confident33 Ų3361.1 Ų61.122%0.22336%0.363CS..  trans-66.6139.1-173.8-60.80000112S4 I43S4-C6 PolarHBondContact O-N 3.17Å; S4-C6 WeakPolarHBondContact OG-CB 3.49Å; S4-C6 PolarHBondContact OG-N 3.25Å; C6-I43 CarbonylContact C-O 3.37Å; C6-I43 VanDerWaalsContact CA-O 3.24Å; C6-I43 WeakPolarHBondContact CA-O 3.43Å
7G94.8Very high88.2Confident23 Ų2359.2 Ų59.224%0.23735%0.349CS..EExtended strand (participates in β ladder)trans142178.7179.100000113.2W9 I43G7-W9 PolarHBondContact O-NE1 3.35Å; G7-I43 PolarHBondContact N-O 3.06Å; G7-I43 PolarHBondContact O-N 2.96Å
8T96.8Very high88.7Confident17 Ų1759.6 Ų59.610%0.10435%0.349CS..EExtended strand (participates in β ladder)trans-94.7132.2172.2-57.30000109.5R40 K41 V42 N134 E137T8-R40 HydrophobicContact CG2-CG 3.94Å; T8-K41 CarbonylContact C-O 3.46Å; T8-K41 WeakPolarHBondContact CA-O 3.46Å; T8-V42 HydrophobicContact CG2-CG2 4.35Å; T8-N134 HydrophobicContact CG2-CB 4.19Å; T8-N134 PolarHBondContact O-N 3.5Å; T8-E137 WeakPolarHBondContact CB-OE2 3.26Å; T8-E137 WeakPolarHBondContact CG2-OE2 3.25Å; T8-E137 PolarHBondContact OG1-OE2 2.81Å
9W97.6Very high89.2Confident2 Ų257.2 Ų57.21%0.00834%0.339CS..EExtended strand (participates in β ladder)trans-132.6124.1-174.8-49.587000110.7L5 G7 R40 K41 V111 L116 F131 K132 K133L5-W9 WeakPolarHBondContact O-CZ2 3.35Å; L5-W9 PolarHBondContact O-NE1 2.82Å; G7-W9 PolarHBondContact O-NE1 3.35Å; W9-R40 CarbonylContact O-C 3.57Å; W9-R40 VanDerWaalsContact O-CA 3.32Å; W9-R40 WeakPolarHBondContact O-CA 3.36Å; W9-K41 HydrophobicContact CB-CB 4.29Å; W9-K41 PolarHBondContact N-O 3.37Å; W9-K41 PolarHBondContact O-N 2.93Å; W9-V111 HydrophobicContact CH2-CG1 4.28Å; W9-V111 HydrophobicContact CH2-CG2 4.02Å; W9-V111 HydrophobicContact CZ2-CG2 4.32Å; W9-L116 HydrophobicContact CB-CD2 4.1Å; W9-L116 HydrophobicContact CD2-CB 3.52Å; W9-L116 HydrophobicContact CD2-CD2 3.93Å; W9-L116 HydrophobicContact CD2-CG 4.31Å; W9-L116 HydrophobicContact CE3-CB 3.35Å; W9-L116 HydrophobicContact CG-CB 4.06Å; W9-L116 HydrophobicContact CG-CD2 3.67Å; W9-L116 HydrophobicContact CH2-CB 4.17Å; W9-L116 HydrophobicContact CZ2-CB 4.33Å; W9-L116 HydrophobicContact CZ3-CB 3.68Å; W9-F131 HydrophobicContact CB-CB 3.59Å; W9-F131 HydrophobicContact CB-CD1 4.48Å; W9-F131 HydrophobicContact CB-CG 4.29Å; W9-K132 CarbonylContact C-O 3.5Å; W9-K132 WeakPolarHBondContact CA-O 3.35Å; W9-K133 HydrophobicContact CD2-CB 4.48Å; W9-K133 HydrophobicContact CD2-CG 4.49Å; W9-K133 VanDerWaalsContact CE3-CA 3.47Å; W9-K133 HydrophobicContact CE3-CB 3.68Å; W9-K133 HydrophobicContact CE3-CG 4.12Å; W9-K133 HydrophobicContact CH2-CB 4.11Å; W9-K133 HydrophobicContact CH2-CD 3.84Å; W9-K133 HydrophobicContact CH2-CG 4.08Å; W9-K133 HydrophobicContact CZ2-CD 4.26Å; W9-K133 HydrophobicContact CZ2-CG 4.44Å; W9-K133 HydrophobicContact CZ3-CB 3.48Å; W9-K133 VanDerWaalsContact CZ3-CB 3.48Å; W9-K133 HydrophobicContact CZ3-CD 4.12Å; W9-K133 HydrophobicContact CZ3-CG 3.92Å
10D97.3Very high89.6Confident44 Ų4455.1 Ų55.124%0.23533%0.325CS..EExtended strand (participates in β ladder)trans-101.7130.8179.2-72.2-59.8000110.5I12 R40 F131 K132 N134D10-I12 PolarHBondContact O-N 2.77Å; D10-R40 IonicContact OD1-CZ 3.66Å; D10-R40 IonicContact OD1-NE 3.81Å; D10-R40 PolarHBondContact OD1-NE 2.89Å; D10-R40 IonicContact OD1-NH2 3.62Å; D10-R40 PolarHBondContact OD1-NH2 3.01Å; D10-R40 IonicContact OD2-NH2 3.79Å; D10-F131 CarbonylContact O-C 3.57Å; D10-F131 WeakPolarHBondContact O-CA 3.26Å; D10-K132 PolarHBondContact N-O 3.29Å; D10-K132 PolarHBondContact O-N 3.29Å; D10-N134 PolarHBondContact OD2-ND2 3.06Å
11M97.3Very high90Very high36 Ų3652.7 Ų52.718%0.17731%0.311CS..EExtended strand (participates in β ladder)trans-63.3131.6-177.2178.1175.7-86.500111.7N14 L39 Q129 F131M11-N14 HydrophobicContact CE-CB 4.09Å; M11-N14 HydrophobicContact SD-CB 3.77Å; M11-L39 HydrophobicContact CB-CB 4.31Å; M11-L39 WeakPolarHBondContact CB-O 3.33Å; M11-L39 HydrophobicContact CE-CB 3.84Å; M11-L39 HydrophobicContact CE-CD1 3.64Å; M11-L39 HydrophobicContact CE-CG 3.92Å; M11-L39 PolarHBondContact N-O 2.76Å; M11-L39 HydrophobicContact SD-CB 4.1Å; M11-L39 HydrophobicContact SD-CD1 4.44Å; M11-L39 HydrophobicContact SD-CG 4.14Å; M11-Q129 HydrophobicContact CE-CB 4.1Å; M11-Q129 HydrophobicContact CE-CG 3.8Å; M11-F131 VanDerWaalsContact CA-CD1 3.48Å; M11-F131 HydrophobicContact CB-CD1 3.73Å; M11-F131 HydrophobicContact CB-CE1 3.68Å; M11-F131 HydrophobicContact CB-CZ 4.48Å; M11-F131 HydrophobicContact CE-CE1 3.82Å; M11-F131 HydrophobicContact CE-CE2 4.35Å; M11-F131 HydrophobicContact CE-CZ 3.53Å; M11-F131 HydrophobicContact CG-CE1 4.35Å
12I97.4Very high92.8Very high99 Ų9944.5 Ų44.551%0.50828%0.276SS..EExtended strand (participates in β ladder)trans-119.3-18.4175.160.2167.4000113.2D10 V130 K132D10-I12 PolarHBondContact O-N 2.77Å; I12-V130 HydrophobicContact CD1-CG1 3.93Å; I12-V130 HydrophobicContact CG1-CB 4.1Å; I12-V130 HydrophobicContact CG1-CG1 4.01Å; I12-V130 VanDerWaalsContact CG1-O 3.25Å; I12-V130 WeakPolarHBondContact CG1-O 3.35Å; I12-V130 PolarHBondContact N-O 3.28Å; I12-K132 HydrophobicContact CD1-CB 4.4Å; I12-K132 HydrophobicContact CG2-CB 3.75Å
13S97.4Very high94.9Very high50 Ų5040.6 Ų40.635%0.3525%0.252SS..EExtended strand (participates in β ladder)trans-149.9144.8177.1-172.90000111.3Q129 V130S13-Q129 WeakPolarHBondContact O-CA 3.05Å; S13-V130 PolarHBondContact N-O 3.15Å; S13-V130 VanDerWaalsContact N-O 3.1Å; S13-V130 PolarHBondContact O-N 2.94Å
14N97.6Very high96.4Very high50 Ų5038 Ų3827%0.26723%0.23SC..EExtended strand (participates in β ladder)trans-150.9102178.8-168.58.5000110M11 F17 C127 Q129M11-N14 HydrophobicContact CE-CB 4.09Å; M11-N14 HydrophobicContact SD-CB 3.77Å; N14-F17 VanDerWaalsContact ND2-CD1 3.32Å; N14-F17 WeakPolarHBondContact ND2-CD1 3.4Å; N14-F17 WeakPolarHBondContact ND2-CG 3.48Å; N14-F17 WeakPolarHBondContact OD1-CB 3.33Å; N14-C127 PolarHBondContact OD1-SG 3.02Å; N14-C127 VanDerWaalsContact OD1-SG 3.36Å; N14-Q129 HydrophobicContact CB-CG 4.38Å; N14-Q129 VanDerWaalsContact OD1-CG 3.23Å; N14-Q129 WeakPolarHBondContact OD1-CG 3.31Å; N14-Q129 PolarHBondContact OD1-NE2 3.49Å
15V98.1Very high96.8Very high85 Ų8537.4 Ų37.452%0.51524%0.235SC..EExtended strand (participates in β ladder)trans-108.8131.8-173.9-178.20000109.5F17 C127 K128V15-F17 VanDerWaalsContact C-N 3.35Å; V15-F17 PolarHBondContact O-N 2.87Å; V15-C127 CarbonylContact O-C 3.51Å; V15-C127 VanDerWaalsContact O-CA 3.27Å; V15-C127 WeakPolarHBondContact O-CA 3.33Å; V15-C127 PolarHBondContact O-SG 3.47Å; V15-K128 HydrophobicContact CB-CB 4.49Å; V15-K128 PolarHBondContact N-O 3.4Å; V15-K128 PolarHBondContact O-N 3.46Å
16N97.8Very high97.1Very high72 Ų7238.2 Ų38.239%0.38524%0.239SC..SBendtrans60.732.4179.3-164.935000115.6D18 Y20 E125 V126N16-D18 VanDerWaalsContact C-N 3.34Å; N16-D18 PolarHBondContact O-N 3.2Å; N16-Y20 PolarHBondContact O-N 3.46Å; N16-E125 PolarHBondContact ND2-OE2 3.26Å; N16-V126 WeakPolarHBondContact CB-O 3.49Å; N16-V126 PolarHBondContact ND2-O 2.74Å
17F97.5Very high97.2Very high29 Ų2939.5 Ų39.513%0.12725%0.249CC..Hα-helixtrans-67.9-34177.2-166-143.8000113.2N14 V15 Y20 M21 A34 L35N14-F17 VanDerWaalsContact ND2-CD1 3.32Å; N14-F17 WeakPolarHBondContact ND2-CD1 3.4Å; N14-F17 WeakPolarHBondContact ND2-CG 3.48Å; N14-F17 WeakPolarHBondContact OD1-CB 3.33Å; V15-F17 VanDerWaalsContact C-N 3.35Å; V15-F17 PolarHBondContact O-N 2.87Å; F17-Y20 HydrophobicContact CD2-CD1 4.22Å; F17-Y20 HydrophobicContact CE2-CD1 4.22Å; F17-M21 HydrophobicContact CD1-CE 3.55Å; F17-M21 HydrophobicContact CD1-SD 4.1Å; F17-M21 HydrophobicContact CD2-CE 4.45Å; F17-M21 HydrophobicContact CD2-CG 4.1Å; F17-M21 HydrophobicContact CE1-CE 3.76Å; F17-M21 HydrophobicContact CE1-CG 4.45Å; F17-M21 HydrophobicContact CE1-SD 3.7Å; F17-M21 HydrophobicContact CE2-CG 3.86Å; F17-M21 HydrophobicContact CE2-SD 4.16Å; F17-M21 HydrophobicContact CG-CE 3.92Å; F17-M21 HydrophobicContact CG-CG 4.49Å; F17-M21 HydrophobicContact CG-SD 4.49Å; F17-M21 HydrophobicContact CZ-CE 4.29Å; F17-M21 HydrophobicContact CZ-CG 4.05Å; F17-M21 HydrophobicContact CZ-SD 3.72Å; F17-M21 WeakPolarHBondContact O-CB 3.23Å; F17-M21 VanDerWaalsContact O-CG 3.31Å; F17-M21 WeakPolarHBondContact O-CG 3.37Å; F17-M21 PolarHBondContact O-N 3.08Å; F17-A34 HydrophobicContact CE1-CB 4.04Å; F17-L35 HydrophobicContact CB-CD2 4.01Å; F17-L35 HydrophobicContact CD1-CD2 4.15Å
18D97.5Very high97.2Very high65 Ų6542.3 Ų42.335%0.34826%0.261SS..Hα-helixtrans-65.2-44177.7-168.653.1000111.7N16 M21 S22 R31 L35N16-D18 VanDerWaalsContact C-N 3.34Å; N16-D18 PolarHBondContact O-N 3.2Å; D18-M21 PolarHBondContact O-N 3.18Å; D18-S22 VanDerWaalsContact O-CB 3.28Å; D18-S22 WeakPolarHBondContact O-CB 3.41Å; D18-S22 PolarHBondContact O-N 2.77Å; D18-R31 WeakPolarHBondContact OD1-CB 3.45Å; D18-R31 VanDerWaalsContact OD1-CD 3.31Å; D18-R31 WeakPolarHBondContact OD1-CD 3.42Å; D18-R31 IonicContact OD1-CZ 3.95Å; D18-R31 IonicContact OD1-NE 2.87Å; D18-R31 PolarHBondContact OD1-NE 2.84Å; D18-R31 IonicContact OD1-NH2 3.5Å; D18-L35 HydrophobicContact CB-CD1 4.04Å; D18-L35 HydrophobicContact CB-CD2 4.15Å
19G97.9Very high97.1Very high14 Ų1449.5 Ų49.514%0.14429%0.287CS..Hα-helixtrans-58.8-51.1175.800000111.6M21 S22 A23G19-M21 PolarHBondContact O-N 3.25Å; G19-S22 WeakPolarHBondContact O-CB 3.15Å; G19-S22 PolarHBondContact O-N 2.82Å; G19-S22 VanDerWaalsContact O-N 3.13Å; G19-A23 PolarHBondContact O-N 3.06Å
20Y98.3Very high96.9Very high15 Ų1552 Ų526%0.05930%0.3CS..Hα-helixtrans-57.4-46.7175.1173.5-101.5000113.1N16 F17 S22 A23 L24 L120 C122 C127N16-Y20 PolarHBondContact O-N 3.46Å; F17-Y20 HydrophobicContact CD2-CD1 4.22Å; F17-Y20 HydrophobicContact CE2-CD1 4.22Å; Y20-S22 VanDerWaalsContact C-N 3.3Å; Y20-S22 PolarHBondContact O-N 3.05Å; Y20-A23 PolarHBondContact O-N 2.72Å; Y20-L24 HydrophobicContact CD1-CD1 4.07Å; Y20-L24 HydrophobicContact CE1-CD1 3.41Å; Y20-L24 VanDerWaalsContact CE1-CD1 3.41Å; Y20-L24 HydrophobicContact CE1-CG 4.29Å; Y20-L24 HydrophobicContact CE2-CD1 4.36Å; Y20-L24 HydrophobicContact CE2-CG 4.48Å; Y20-L24 PolarHBondContact O-N 3.11Å; Y20-L120 HydrophobicContact CD1-CB 4.37Å; Y20-L120 HydrophobicContact CD1-CD1 4.4Å; Y20-L120 HydrophobicContact CD2-CB 4.02Å; Y20-L120 HydrophobicContact CE1-CB 4.15Å; Y20-L120 HydrophobicContact CE1-CD1 4.17Å; Y20-L120 HydrophobicContact CE1-CD2 4.46Å; Y20-L120 HydrophobicContact CE2-CB 3.78Å; Y20-L120 HydrophobicContact CG-CB 4.31Å; Y20-C122 HydrophobicContact CD2-CB 3.91Å; Y20-C122 HydrophobicContact CE2-CB 3.61Å; Y20-C127 HydrophobicContact CG-CB 4.03Å
21M97.6Very high96.9Very high6 Ų651.4 Ų51.43%0.0330%0.295CS..Hα-helixtrans-66.2-33.4177.4-74.2-170.6-68.600112.5F17 D18 G19 L24 G25 I26 R31 A34 L35F17-M21 HydrophobicContact CD1-CE 3.55Å; F17-M21 HydrophobicContact CD1-SD 4.1Å; F17-M21 HydrophobicContact CD2-CE 4.45Å; F17-M21 HydrophobicContact CD2-CG 4.1Å; F17-M21 HydrophobicContact CE1-CE 3.76Å; F17-M21 HydrophobicContact CE1-CG 4.45Å; F17-M21 HydrophobicContact CE1-SD 3.7Å; F17-M21 HydrophobicContact CE2-CG 3.86Å; F17-M21 HydrophobicContact CE2-SD 4.16Å; F17-M21 HydrophobicContact CG-CE 3.92Å; F17-M21 HydrophobicContact CG-CG 4.49Å; F17-M21 HydrophobicContact CG-SD 4.49Å; F17-M21 HydrophobicContact CZ-CE 4.29Å; F17-M21 HydrophobicContact CZ-CG 4.05Å; F17-M21 HydrophobicContact CZ-SD 3.72Å; F17-M21 WeakPolarHBondContact O-CB 3.23Å; F17-M21 VanDerWaalsContact O-CG 3.31Å; F17-M21 WeakPolarHBondContact O-CG 3.37Å; F17-M21 PolarHBondContact O-N 3.08Å; D18-M21 PolarHBondContact O-N 3.18Å; G19-M21 PolarHBondContact O-N 3.25Å; M21-L24 PolarHBondContact O-N 2.96Å; M21-G25 PolarHBondContact O-N 2.8Å; M21-I26 HydrophobicContact CB-CB 4.26Å; M21-I26 HydrophobicContact CB-CD1 4.01Å; M21-I26 HydrophobicContact CG-CD1 3.92Å; M21-I26 WeakPolarHBondContact O-CB 3.43Å; M21-I26 PolarHBondContact O-N 2.8Å; M21-I26 HydrophobicContact SD-CD1 4.45Å; M21-R31 VanDerWaalsContact CB-CD 3.45Å; M21-R31 HydrophobicContact CB-CG 3.75Å; M21-R31 HydrophobicContact CE-CB 3.8Å; M21-R31 HydrophobicContact CE-CG 4.03Å; M21-R31 HydrophobicContact SD-CB 4.38Å; M21-R31 HydrophobicContact SD-CG 4.13Å; M21-A34 HydrophobicContact CE-CB 3.96Å; M21-A34 HydrophobicContact SD-CB 3.6Å; M21-A34 VanDerWaalsContact SD-CB 3.6Å; M21-L35 HydrophobicContact CE-CD2 4.13Å; M21-L35 HydrophobicContact CE-CG 4.04Å
22S97.7Very high96.8Very high58 Ų5856 Ų5641%0.40631%0.314SS..Hα-helixtrans-65.1-44.9174-168.10000111D18 G19 Y20 L24 G25D18-S22 VanDerWaalsContact O-CB 3.28Å; D18-S22 WeakPolarHBondContact O-CB 3.41Å; D18-S22 PolarHBondContact O-N 2.77Å; G19-S22 WeakPolarHBondContact O-CB 3.15Å; G19-S22 PolarHBondContact O-N 2.82Å; G19-S22 VanDerWaalsContact O-N 3.13Å; Y20-S22 VanDerWaalsContact C-N 3.3Å; Y20-S22 PolarHBondContact O-N 3.05Å; S22-L24 VanDerWaalsContact C-N 3.26Å; S22-L24 PolarHBondContact O-N 2.77Å; S22-G25 WeakPolarHBondContact O-CA 3.42Å; S22-G25 PolarHBondContact O-N 3.12Å
23A97.4Very high96.7Very high17 Ų1753.3 Ų53.314%0.1430%0.3CS..Hα-helixtrans-59-36.6173.700000112.2G19 Y20 G25 K102 C122 D123 E125G19-A23 PolarHBondContact O-N 3.06Å; Y20-A23 PolarHBondContact O-N 2.72Å; A23-G25 PolarHBondContact O-N 3.19Å; A23-K102 WeakPolarHBondContact O-CE 3.24Å; A23-K102 PolarHBondContact O-NZ 2.75Å; A23-C122 HydrophobicContact CB-CB 4.46Å; A23-D123 HydrophobicContact CB-CB 4.33Å; A23-E125 HydrophobicContact CB-CB 4.05Å; A23-E125 HydrophobicContact CB-CG 3.84Å
24L97.1Very high96.5Very high6 Ų652 Ų523%0.03129%0.292CS..THydrogen-bonded Turntrans-69.6-9.8172.5-71176000114.3Y20 M21 S22 I26 D79 R81 C122Y20-L24 HydrophobicContact CD1-CD1 4.07Å; Y20-L24 HydrophobicContact CE1-CD1 3.41Å; Y20-L24 VanDerWaalsContact CE1-CD1 3.41Å; Y20-L24 HydrophobicContact CE1-CG 4.29Å; Y20-L24 HydrophobicContact CE2-CD1 4.36Å; Y20-L24 HydrophobicContact CE2-CG 4.48Å; Y20-L24 PolarHBondContact O-N 3.11Å; M21-L24 PolarHBondContact O-N 2.96Å; S22-L24 VanDerWaalsContact C-N 3.26Å; S22-L24 PolarHBondContact O-N 2.77Å; L24-I26 HydrophobicContact CB-CD1 4.25Å; L24-I26 HydrophobicContact CB-CG1 4.13Å; L24-I26 HydrophobicContact CD1-CD1 4.17Å; L24-D79 HydrophobicContact CB-CB 4.22Å; L24-R81 PolarHBondContact O-NH1 2.8Å; L24-C122 HydrophobicContact CD2-CB 4.26Å
25G95.9Very high96.4Very high59 Ų5953.6 Ų53.661%0.60830%0.3SS*.THydrogen-bonded Turntrans78.921.4-176.500000114M21 S22 A23M21-G25 PolarHBondContact O-N 2.8Å; S22-G25 WeakPolarHBondContact O-CA 3.42Å; S22-G25 PolarHBondContact O-N 3.12Å; A23-G25 PolarHBondContact O-N 3.19Å
26I96.1Very high96.2Very high22 Ų2259.9 Ų59.911%0.11331%0.314CS..  trans-73.3134.7177.1-62.9173.9000109.4M21 L24 L30 R31 D79M21-I26 HydrophobicContact CB-CB 4.26Å; M21-I26 HydrophobicContact CB-CD1 4.01Å; M21-I26 HydrophobicContact CG-CD1 3.92Å; M21-I26 WeakPolarHBondContact O-CB 3.43Å; M21-I26 PolarHBondContact O-N 2.8Å; M21-I26 HydrophobicContact SD-CD1 4.45Å; L24-I26 HydrophobicContact CB-CD1 4.25Å; L24-I26 HydrophobicContact CB-CG1 4.13Å; L24-I26 HydrophobicContact CD1-CD1 4.17Å; I26-L30 HydrophobicContact CG2-CB 3.77Å; I26-L30 HydrophobicContact CG2-CD1 4.42Å; I26-R31 HydrophobicContact CB-CG 4.1Å; I26-R31 HydrophobicContact CG2-CG 3.75Å; I26-R31 PolarHBondContact O-NH1 2.96Å; I26-D79 HydrophobicContact CG1-CB 4.31Å
27S95.6Very high96Very high61 Ų6157.9 Ų57.943%0.42730%0.304SS..  trans-62.1145.2-176.9730000113Y29 L30 R31S27-Y29 PolarHBondContact O-N 3.4Å; S27-Y29 VanDerWaalsContact O-N 3.11Å; S27-L30 PolarHBondContact O-N 2.97Å; S27-L30 WeakPolarHBondContact OG-CG 3.49Å; S27-R31 WeakPolarHBondContact O-CG 3.26Å; S27-R31 PolarHBondContact O-N 2.97Å
28V94.7Very high95.7Very high82 Ų8265.4 Ų65.450%0.49734%0.336SS..Hα-helixtrans-52.3-39.3-177.5-1770000112.3R31 K32V28-R31 PolarHBondContact O-N 2.94Å; V28-K32 WeakPolarHBondContact O-CG 3.25Å; V28-K32 PolarHBondContact O-N 2.86Å
29Y94.9Very high95.7Very high168 Ų16863.3 Ų63.366%0.65933%0.325SS*.Hα-helixtrans-62-48.2178177.9-99.4000112.2S27 R31 K32 I33S27-Y29 PolarHBondContact O-N 3.4Å; S27-Y29 VanDerWaalsContact O-N 3.11Å; Y29-R31 VanDerWaalsContact C-N 3.33Å; Y29-R31 PolarHBondContact O-N 3Å; Y29-K32 PolarHBondContact O-N 2.83Å; Y29-I33 HydrophobicContact CD1-CD1 4.06Å; Y29-I33 HydrophobicContact CE1-CD1 3.45Å; Y29-I33 VanDerWaalsContact CE1-CD1 3.45Å; Y29-I33 HydrophobicContact CE2-CD1 4.45Å; Y29-I33 PolarHBondContact O-N 2.74Å
30L94.5Very high95.6Very high54 Ų5467.2 Ų67.228%0.28334%0.335SS..Hα-helixtrans-65.4-37.6178.2-70.7176.3000111.8I26 S27 K32 I33 A34 F58I26-L30 HydrophobicContact CG2-CB 3.77Å; I26-L30 HydrophobicContact CG2-CD1 4.42Å; S27-L30 PolarHBondContact O-N 2.97Å; S27-L30 WeakPolarHBondContact OG-CG 3.49Å; L30-K32 PolarHBondContact O-N 2.71Å; L30-I33 PolarHBondContact O-N 3.32Å; L30-A34 WeakPolarHBondContact O-CB 3.42Å; L30-A34 PolarHBondContact O-N 3.35Å; L30-F58 HydrophobicContact CD2-CE1 4.45Å
31R96.3Very high95.6Very high32 Ų3267 Ų6712%0.12134%0.335CS..Hα-helixtrans-61.8-44176.4-60.6-163.7-48.2-108.414.5112.1D18 M21 I26 S27 V28 Y29 I33 A34 L35D18-R31 WeakPolarHBondContact OD1-CB 3.45Å; D18-R31 VanDerWaalsContact OD1-CD 3.31Å; D18-R31 WeakPolarHBondContact OD1-CD 3.42Å; D18-R31 IonicContact OD1-CZ 3.95Å; D18-R31 IonicContact OD1-NE 2.87Å; D18-R31 PolarHBondContact OD1-NE 2.84Å; D18-R31 IonicContact OD1-NH2 3.5Å; M21-R31 VanDerWaalsContact CB-CD 3.45Å; M21-R31 HydrophobicContact CB-CG 3.75Å; M21-R31 HydrophobicContact CE-CB 3.8Å; M21-R31 HydrophobicContact CE-CG 4.03Å; M21-R31 HydrophobicContact SD-CB 4.38Å; M21-R31 HydrophobicContact SD-CG 4.13Å; I26-R31 HydrophobicContact CB-CG 4.1Å; I26-R31 HydrophobicContact CG2-CG 3.75Å; I26-R31 PolarHBondContact O-NH1 2.96Å; S27-R31 WeakPolarHBondContact O-CG 3.26Å; S27-R31 PolarHBondContact O-N 2.97Å; V28-R31 PolarHBondContact O-N 2.94Å; Y29-R31 VanDerWaalsContact C-N 3.33Å; Y29-R31 PolarHBondContact O-N 3Å; R31-I33 VanDerWaalsContact C-N 3.26Å; R31-I33 PolarHBondContact O-N 3.22Å; R31-A34 PolarHBondContact O-N 2.87Å; R31-A34 VanDerWaalsContact O-N 3.15Å; R31-L35 VanDerWaalsContact O-CG 3.26Å; R31-L35 WeakPolarHBondContact O-CG 3.06Å; R31-L35 PolarHBondContact O-N 2.83Å
32K95.1Very high95.6Very high131 Ų13167.9 Ų67.957%0.5734%0.34SS*.Hα-helixtrans-58.6-36.5176.2-75.8-177.7179.2-177.50113V28 Y29 L30V28-K32 WeakPolarHBondContact O-CG 3.25Å; V28-K32 PolarHBondContact O-N 2.86Å; Y29-K32 PolarHBondContact O-N 2.83Å; L30-K32 PolarHBondContact O-N 2.71Å
33I94.8Very high95.6Very high44 Ų4465.3 Ų65.323%0.22632%0.322CS..Hα-helixtrans-69.9-51174.3-64.9171.1000109.6Y29 L30 R31 L35 R36 F58Y29-I33 HydrophobicContact CD1-CD1 4.06Å; Y29-I33 HydrophobicContact CE1-CD1 3.45Å; Y29-I33 VanDerWaalsContact CE1-CD1 3.45Å; Y29-I33 HydrophobicContact CE2-CD1 4.45Å; Y29-I33 PolarHBondContact O-N 2.74Å; L30-I33 PolarHBondContact O-N 3.32Å; R31-I33 VanDerWaalsContact C-N 3.26Å; R31-I33 PolarHBondContact O-N 3.22Å; I33-L35 VanDerWaalsContact C-N 3.29Å; I33-L35 PolarHBondContact O-N 2.86Å; I33-R36 PolarHBondContact O-N 2.55Å; I33-F58 HydrophobicContact CG2-CD1 4.24Å; I33-F58 HydrophobicContact CG2-CE1 4.43Å; I33-F58 HydrophobicContact CG2-CG 4.3Å
34A94.5Very high95.5Very high21 Ų2167.4 Ų67.417%0.17433%0.329CS..Hα-helixtrans-59.2-36.8-175.700000113.3F17 M21 L30 R31 R36 L37F17-A34 HydrophobicContact CE1-CB 4.04Å; M21-A34 HydrophobicContact CE-CB 3.96Å; M21-A34 HydrophobicContact SD-CB 3.6Å; M21-A34 VanDerWaalsContact SD-CB 3.6Å; L30-A34 WeakPolarHBondContact O-CB 3.42Å; L30-A34 PolarHBondContact O-N 3.35Å; R31-A34 PolarHBondContact O-N 2.87Å; R31-A34 VanDerWaalsContact O-N 3.15Å; A34-R36 PolarHBondContact O-N 2.92Å; A34-L37 WeakPolarHBondContact O-CB 3.32Å; A34-L37 PolarHBondContact O-N 2.87Å; A34-L37 VanDerWaalsContact O-N 3.16Å
35L95.1Very high95.3Very high84 Ų8471.3 Ų71.344%0.4435%0.347SS..THydrogen-bonded Turntrans-62.7-20.4177-71167.6000114.1F17 D18 M21 R31 I33F17-L35 HydrophobicContact CB-CD2 4.01Å; F17-L35 HydrophobicContact CD1-CD2 4.15Å; D18-L35 HydrophobicContact CB-CD1 4.04Å; D18-L35 HydrophobicContact CB-CD2 4.15Å; M21-L35 HydrophobicContact CE-CD2 4.13Å; M21-L35 HydrophobicContact CE-CG 4.04Å; R31-L35 VanDerWaalsContact O-CG 3.26Å; R31-L35 WeakPolarHBondContact O-CG 3.06Å; R31-L35 PolarHBondContact O-N 2.83Å; I33-L35 VanDerWaalsContact C-N 3.29Å; I33-L35 PolarHBondContact O-N 2.86Å
36R94.3Very high95.1Very high217 Ų21774 Ų7482%0.81934%0.344SS*.THydrogen-bonded Turntrans-94.9-6-179.9-60.3177.8-174.8-161.6-1.6112.9I33 A34I33-R36 PolarHBondContact O-N 2.55Å; A34-R36 PolarHBondContact O-N 2.92Å
37L93.3Very high94.9Very high30 Ų3076.1 Ų76.116%0.15737%0.371CS..PPolyproline II helixtrans-80.8137.5-176.5-59.5177.1000110.7A34 L39 F58A34-L37 WeakPolarHBondContact O-CB 3.32Å; A34-L37 PolarHBondContact O-N 2.87Å; A34-L37 VanDerWaalsContact O-N 3.16Å; L37-L39 HydrophobicContact CB-CD2 4.21Å; L37-F58 HydrophobicContact CD1-CB 3.73Å; L37-F58 HydrophobicContact CD1-CD1 4.4Å; L37-F58 HydrophobicContact CD1-CG 4.49Å; L37-F58 HydrophobicContact CD2-CB 3.84Å; L37-F58 HydrophobicContact CG-CB 4.46Å
38K92.1Very high94.6Very high187 Ų18777.5 Ų77.581%0.81337%0.374SS*.PPolyproline II helixtrans-85.6120.8163.5-64.8-173.6179.6-177.30108
39L96Very high94.6Very high21 Ų2177.1 Ų77.111%0.1137%0.366CS..PPolyproline II helixtrans-94.8140.1177.9-56.3-172.3000110.4M11 L37 T54 L55 F131M11-L39 HydrophobicContact CB-CB 4.31Å; M11-L39 WeakPolarHBondContact CB-O 3.33Å; M11-L39 HydrophobicContact CE-CB 3.84Å; M11-L39 HydrophobicContact CE-CD1 3.64Å; M11-L39 HydrophobicContact CE-CG 3.92Å; M11-L39 PolarHBondContact N-O 2.76Å; M11-L39 HydrophobicContact SD-CB 4.1Å; M11-L39 HydrophobicContact SD-CD1 4.44Å; M11-L39 HydrophobicContact SD-CG 4.14Å; L37-L39 HydrophobicContact CB-CD2 4.21Å; L39-T54 HydrophobicContact CD1-CG2 4.31Å; L39-L55 WeakPolarHBondContact CA-O 3.4Å; L39-F131 HydrophobicContact CB-CE1 4.11Å
40R97.3Very high94.6Very high96 Ų9670.1 Ų70.136%0.36234%0.339SS..EExtended strand (participates in β ladder)trans-117.8139.7168.1172.8177-66169.7-0.6109T8 W9 D10 V42 T54 L55T8-R40 HydrophobicContact CG2-CG 3.94Å; W9-R40 CarbonylContact O-C 3.57Å; W9-R40 VanDerWaalsContact O-CA 3.32Å; W9-R40 WeakPolarHBondContact O-CA 3.36Å; D10-R40 IonicContact OD1-CZ 3.66Å; D10-R40 IonicContact OD1-NE 3.81Å; D10-R40 PolarHBondContact OD1-NE 2.89Å; D10-R40 IonicContact OD1-NH2 3.62Å; D10-R40 PolarHBondContact OD1-NH2 3.01Å; D10-R40 IonicContact OD2-NH2 3.79Å; R40-V42 HydrophobicContact CG-CG2 4.49Å; R40-T54 CarbonylContact O-C 3.53Å; R40-T54 WeakPolarHBondContact O-CA 3.48Å; R40-L55 HydrophobicContact CB-CB 4.29Å; R40-L55 PolarHBondContact N-O 3.04Å; R40-L55 PolarHBondContact O-N 2.88Å
41K97.3Very high94.8Very high12 Ų1268.8 Ų68.85%0.05233%0.332CS..EExtended strand (participates in β ladder)trans-111.7135171.3-74.3-178.6179.7-72.10110.1T8 W9 K53 T54 L116 L118 F131T8-K41 CarbonylContact C-O 3.46Å; T8-K41 WeakPolarHBondContact CA-O 3.46Å; W9-K41 HydrophobicContact CB-CB 4.29Å; W9-K41 PolarHBondContact N-O 3.37Å; W9-K41 PolarHBondContact O-N 2.93Å; K41-K53 CarbonylContact C-O 3.56Å; K41-K53 VanDerWaalsContact CA-O 3.26Å; K41-K53 WeakPolarHBondContact CA-O 3.09Å; K41-T54 PolarHBondContact NZ-OG1 2.74Å; K41-L116 HydrophobicContact CD-CD2 4.03Å; K41-L118 VanDerWaalsContact CE-CD2 3.41Å; K41-F131 HydrophobicContact CD-CD1 4.38Å; K41-F131 HydrophobicContact CD-CD2 4.29Å; K41-F131 HydrophobicContact CD-CE1 3.97Å; K41-F131 HydrophobicContact CD-CE2 3.86Å; K41-F131 HydrophobicContact CD-CZ 3.71Å; K41-F131 HydrophobicContact CG-CD1 4.31Å; K41-F131 HydrophobicContact CG-CE1 3.87Å; K41-F131 HydrophobicContact CG-CZ 4.09Å
42V97.5Very high94.8Very high23 Ų2367.5 Ų67.514%0.13933%0.327CS..EExtended strand (participates in β ladder)trans-118.4118168.7-176.70000106.6T8 R40 E44 K53 L55T8-V42 HydrophobicContact CG2-CG2 4.35Å; R40-V42 HydrophobicContact CG-CG2 4.49Å; V42-E44 HydrophobicContact CG1-CG 4.18Å; V42-E44 WeakPolarHBondContact CG1-OE1 3.26Å; V42-K53 HydrophobicContact CB-CB 4.27Å; V42-K53 PolarHBondContact N-O 2.85Å; V42-K53 PolarHBondContact O-N 2.86Å; V42-L55 HydrophobicContact CG2-CD1 3.95Å
43I96.9Very high94.9Very high4 Ų464.4 Ų64.42%0.02131%0.314CS..EExtended strand (participates in β ladder)trans-113.5121.9179.7-57.2179.3000107.7L5 C6 G7 I51 I52 L116L5-I43 HydrophobicContact CB-CD1 4.36Å; L5-I43 HydrophobicContact CB-CG2 4.16Å; L5-I43 WeakPolarHBondContact O-CB 3.28Å; C6-I43 CarbonylContact C-O 3.37Å; C6-I43 VanDerWaalsContact CA-O 3.24Å; C6-I43 WeakPolarHBondContact CA-O 3.43Å; G7-I43 PolarHBondContact N-O 3.06Å; G7-I43 PolarHBondContact O-N 2.96Å; I43-I51 WeakPolarHBondContact CA-O 3.47Å; I43-I52 HydrophobicContact CG1-CG1 4.26Å; I43-I52 HydrophobicContact CG1-CG2 4.29Å; I43-I52 HydrophobicContact CG2-CG1 4.31Å; I43-L116 HydrophobicContact CD1-CD1 4.4Å; I43-L116 HydrophobicContact CD1-CD2 3.75Å
44E95.6Very high95Very high61 Ų6163.5 Ų63.529%0.28531%0.31SS..EExtended strand (participates in β ladder)trans-124.3148.7-179.5-67.5159.8-160.400108.9V42 I51 K53V42-E44 HydrophobicContact CG1-CG 4.18Å; V42-E44 WeakPolarHBondContact CG1-OE1 3.26Å; E44-I51 HydrophobicContact CB-CB 4.37Å; E44-I51 PolarHBondContact N-O 2.92Å; E44-I51 PolarHBondContact O-N 2.92Å; E44-K53 IonicContact OE1-NZ 2.76Å; E44-K53 PolarHBondContact OE1-NZ 2.79Å; E44-K53 IonicContact OE2-NZ 2.55Å; E44-K53 PolarHBondContact OE2-NZ 2.86Å
45Q93.3Very high95.2Very high89 Ų8965.2 Ų65.242%0.41632%0.316SS..EExtended strand (participates in β ladder)trans-126123.2171.4-174.8175.4-4.200108.9G47 Q49 Y50Q45-G47 WeakPolarHBondContact CG-O 3.25Å; Q45-G47 PolarHBondContact NE2-O 2.79Å; Q45-Q49 CarbonylContact C-O 3.59Å; Q45-Q49 WeakPolarHBondContact CA-O 3.16Å; Q45-Y50 HydrophobicContact CB-CD1 4.06Å; Q45-Y50 HydrophobicContact CB-CE1 3.9Å; Q45-Y50 VanDerWaalsContact CD-CZ 3.42Å; Q45-Y50 HydrophobicContact CG-CD1 4.21Å; Q45-Y50 HydrophobicContact CG-CE1 3.91Å; Q45-Y50 PolarHBondContact NE2-OH 3.1Å; Q45-Y50 VanDerWaalsContact OE1-CZ 3.25Å; Q45-Y50 PolarHBondContact OE1-OH 2.88Å
46Q92.4Very high95.1Very high116 Ų11662.2 Ų62.254%0.54230%0.302SS..EExtended strand (participates in β ladder)trans-116.695.4177.6-61.6-176.915.500107.9D48 Q49 I51Q46-D48 PolarHBondContact O-N 2.52Å; Q46-Q49 PolarHBondContact N-O 2.96Å; Q46-Q49 PolarHBondContact O-N 2.91Å; Q46-Q49 VanDerWaalsContact O-N 3.08Å; Q46-I51 HydrophobicContact CG-CD1 4.31Å
47G90.6Very high94.9Very high66 Ų6658.5 Ų58.568%0.6830%0.304SS*.THydrogen-bonded Turntrans61.9-116.5-172.100000111.9Q45Q45-G47 WeakPolarHBondContact CG-O 3.25Å; Q45-G47 PolarHBondContact NE2-O 2.79Å
48D90.1Very high94.7Very high90 Ų9061.9 Ų61.948%0.48132%0.318SS..THydrogen-bonded Turntrans-91.7-0.6179.169.4-20000113.9Q46 K66Q46-D48 PolarHBondContact O-N 2.52Å; D48-K66 VanDerWaalsContact CG-NZ 3.3Å; D48-K66 VanDerWaalsContact OD1-CE 3.25Å; D48-K66 WeakPolarHBondContact OD1-CE 3.49Å; D48-K66 IonicContact OD1-NZ 3.11Å; D48-K66 PolarHBondContact OD1-NZ 3.1Å; D48-K66 VanDerWaalsContact OD1-NZ 3.11Å; D48-K66 WeakPolarHBondContact OD2-CD 3.42Å; D48-K66 VanDerWaalsContact OD2-CE 3.26Å; D48-K66 WeakPolarHBondContact OD2-CE 3.43Å; D48-K66 IonicContact OD2-NZ 2.72Å; D48-K66 PolarHBondContact OD2-NZ 2.84Å
49Q94.6Very high94.6Very high74 Ų7457.9 Ų57.935%0.34630%0.298SS..EExtended strand (participates in β ladder)trans-104.8127.9-176.4-171.3166.9200111.2Q45 Q46 S64 F65 K66Q45-Q49 CarbonylContact C-O 3.59Å; Q45-Q49 WeakPolarHBondContact CA-O 3.16Å; Q46-Q49 PolarHBondContact N-O 2.96Å; Q46-Q49 PolarHBondContact O-N 2.91Å; Q46-Q49 VanDerWaalsContact O-N 3.08Å; Q49-S64 PolarHBondContact NE2-OG 3.29Å; Q49-F65 WeakPolarHBondContact CA-O 3.45Å; Q49-K66 HydrophobicContact CB-CG 4.44Å
50Y95.8Very high94.5Very high21 Ų2161.9 Ų61.98%0.08232%0.319CS..EExtended strand (participates in β ladder)trans-95142.4170.5-77.7-82000110.5Q45 S64 F65 T67Q45-Y50 HydrophobicContact CB-CD1 4.06Å; Q45-Y50 HydrophobicContact CB-CE1 3.9Å; Q45-Y50 VanDerWaalsContact CD-CZ 3.42Å; Q45-Y50 HydrophobicContact CG-CD1 4.21Å; Q45-Y50 HydrophobicContact CG-CE1 3.91Å; Q45-Y50 PolarHBondContact NE2-OH 3.1Å; Q45-Y50 VanDerWaalsContact OE1-CZ 3.25Å; Q45-Y50 PolarHBondContact OE1-OH 2.88Å; Y50-S64 CarbonylContact O-C 3.54Å; Y50-S64 VanDerWaalsContact O-CA 3.26Å; Y50-S64 WeakPolarHBondContact O-CA 3.46Å; Y50-F65 HydrophobicContact CD2-CE2 4.03Å; Y50-F65 HydrophobicContact CG-CE2 4.06Å; Y50-F65 HydrophobicContact CG-CZ 4.2Å; Y50-F65 PolarHBondContact N-O 2.97Å; Y50-F65 PolarHBondContact O-N 2.78Å; Y50-T67 HydrophobicContact CD2-CG2 3.82Å; Y50-T67 HydrophobicContact CE2-CG2 3.75Å
51I97.1Very high94.4Very high25 Ų2559.3 Ų59.313%0.12831%0.31CS..EExtended strand (participates in β ladder)trans-125.1121.5172.1-56169.3000107.4I43 E44 Q46 K53 I63I43-I51 WeakPolarHBondContact CA-O 3.47Å; E44-I51 HydrophobicContact CB-CB 4.37Å; E44-I51 PolarHBondContact N-O 2.92Å; E44-I51 PolarHBondContact O-N 2.92Å; Q46-I51 HydrophobicContact CG-CD1 4.31Å; I51-K53 HydrophobicContact CG2-CG 4.13Å; I51-I63 WeakPolarHBondContact CA-O 3.31Å
52I97.5Very high94.4Very high6 Ų661.7 Ų61.73%0.03133%0.332CS..EExtended strand (participates in β ladder)trans-115.9115.2175.2-58.1-179.2000108I43 A62 I63 F65 W107I43-I52 HydrophobicContact CG1-CG1 4.26Å; I43-I52 HydrophobicContact CG1-CG2 4.29Å; I43-I52 HydrophobicContact CG2-CG1 4.31Å; I52-A62 VanDerWaalsContact O-CA 3.3Å; I52-A62 WeakPolarHBondContact O-CA 3.45Å; I52-I63 HydrophobicContact CB-CD1 4.39Å; I52-I63 HydrophobicContact CB-CG1 3.89Å; I52-I63 HydrophobicContact CD1-CD1 4.45Å; I52-I63 PolarHBondContact N-O 2.86Å; I52-I63 PolarHBondContact O-N 2.98Å; I52-F65 HydrophobicContact CD1-CE1 3.81Å; I52-F65 HydrophobicContact CD1-CZ 3.91Å; I52-F65 HydrophobicContact CG1-CE1 4.03Å; I52-F65 HydrophobicContact CG1-CZ 4.37Å; I52-W107 HydrophobicContact CD1-CH2 3.99Å; I52-W107 HydrophobicContact CD1-CZ2 4.49Å
53K97.6Very high94.3Very high66 Ų6661.4 Ų61.429%0.28733%0.329SS..EExtended strand (participates in β ladder)trans-105.2124174.4-57.5166.8-168.5158.40108.4K41 V42 E44 I51 L55 A62K41-K53 CarbonylContact C-O 3.56Å; K41-K53 VanDerWaalsContact CA-O 3.26Å; K41-K53 WeakPolarHBondContact CA-O 3.09Å; V42-K53 HydrophobicContact CB-CB 4.27Å; V42-K53 PolarHBondContact N-O 2.85Å; V42-K53 PolarHBondContact O-N 2.86Å; E44-K53 IonicContact OE1-NZ 2.76Å; E44-K53 PolarHBondContact OE1-NZ 2.79Å; E44-K53 IonicContact OE2-NZ 2.55Å; E44-K53 PolarHBondContact OE2-NZ 2.86Å; I51-K53 HydrophobicContact CG2-CG 4.13Å; K53-L55 HydrophobicContact CB-CD2 4.27Å; K53-A62 HydrophobicContact CG-CB 4.17Å
54T97.1Very high94.3Very high25 Ų2563.6 Ų63.615%0.15334%0.344CS..EExtended strand (participates in β ladder)trans-106.3118.3169.5-560000108L39 R40 K41 N60 Y61L39-T54 HydrophobicContact CD1-CG2 4.31Å; R40-T54 CarbonylContact O-C 3.53Å; R40-T54 WeakPolarHBondContact O-CA 3.48Å; K41-T54 PolarHBondContact NZ-OG1 2.74Å; T54-N60 CarbonylContact O-C 3.59Å; T54-N60 WeakPolarHBondContact O-CA 3.16Å; T54-Y61 PolarHBondContact N-O 3Å; T54-Y61 PolarHBondContact O-N 3.43Å
55L96.7Very high94.4Very high56 Ų5660.9 Ų60.929%0.29333%0.332SS..EExtended strand (participates in β ladder)trans-113.4141.4-170.8-53.3176.7000110.5L39 R40 V42 K53 N60L39-L55 WeakPolarHBondContact CA-O 3.4Å; R40-L55 HydrophobicContact CB-CB 4.29Å; R40-L55 PolarHBondContact N-O 3.04Å; R40-L55 PolarHBondContact O-N 2.88Å; V42-L55 HydrophobicContact CG2-CD1 3.95Å; K53-L55 HydrophobicContact CB-CD2 4.27Å; L55-N60 VanDerWaalsContact CA-OD1 3.25Å; L55-N60 WeakPolarHBondContact CA-OD1 3.49Å; L55-N60 HydrophobicContact CD2-CB 4.1Å
56S93.9Very high94.5Very high22 Ų2260 Ų6015%0.15433%0.327CS..  trans-150.1171.2170.476.60000110.5F58 R59 N60S56-F58 PolarHBondContact O-N 3.14Å; S56-F58 PolarHBondContact OG-N 2.83Å; S56-R59 PolarHBondContact OG-N 2.93Å; S56-R59 PolarHBondContact OG-O 2.89Å; S56-N60 PolarHBondContact N-OD1 3.05Å; S56-N60 PolarHBondContact O-OD1 2.95Å; S56-N60 VanDerWaalsContact O-OD1 3.08Å
57T90.4Very high94.7Very high139 Ų13957 Ų5785%0.85332%0.317SS*.SBendtrans-70-11.9174.852.60000113.7
58F89.1Confident95Very high101 Ų10156.5 Ų56.544%0.44331%0.311SS..SBendtrans-111.2-53-175.4-175.5-115.5000112.7L30 I33 L37 S56L30-F58 HydrophobicContact CD2-CE1 4.45Å; I33-F58 HydrophobicContact CG2-CD1 4.24Å; I33-F58 HydrophobicContact CG2-CE1 4.43Å; I33-F58 HydrophobicContact CG2-CG 4.3Å; L37-F58 HydrophobicContact CD1-CB 3.73Å; L37-F58 HydrophobicContact CD1-CD1 4.4Å; L37-F58 HydrophobicContact CD1-CG 4.49Å; L37-F58 HydrophobicContact CD2-CB 3.84Å; L37-F58 HydrophobicContact CG-CB 4.46Å; S56-F58 PolarHBondContact O-N 3.14Å; S56-F58 PolarHBondContact OG-N 2.83Å
59R88.7Confident95.3Very high103 Ų10357.3 Ų57.339%0.38931%0.312SS..  trans-140.9137.9-178.5-71.5-176-178.8-164.5-6111.4S56 G77S56-R59 PolarHBondContact OG-N 2.93Å; S56-R59 PolarHBondContact OG-O 2.89Å; R59-G77 WeakPolarHBondContact CD-O 3.33Å; R59-G77 VanDerWaalsContact NH1-C 3.28Å; R59-G77 PolarHBondContact NH1-O 2.77Å
60N94.3Very high95.5Very high105 Ų10558.3 Ų58.356%0.56132%0.322SS*.  trans-110.3144.6174.5-61.4-28.1000109T54 L55 S56T54-N60 CarbonylContact O-C 3.59Å; T54-N60 WeakPolarHBondContact O-CA 3.16Å; L55-N60 VanDerWaalsContact CA-OD1 3.25Å; L55-N60 WeakPolarHBondContact CA-OD1 3.49Å; L55-N60 HydrophobicContact CD2-CB 4.1Å; S56-N60 PolarHBondContact N-OD1 3.05Å; S56-N60 PolarHBondContact O-OD1 2.95Å; S56-N60 VanDerWaalsContact O-OD1 3.08Å
61Y96.1Very high95.6Very high42 Ų4259.2 Ų59.217%0.16533%0.327CS..EExtended strand (participates in β ladder)trans-137.4134179.9-177-110.5000109.4T54 I63 E73 L78T54-Y61 PolarHBondContact N-O 3Å; T54-Y61 PolarHBondContact O-N 3.43Å; Y61-I63 HydrophobicContact CD1-CG2 4.49Å; Y61-I63 HydrophobicContact CE1-CG2 3.48Å; Y61-I63 VanDerWaalsContact CE1-CG2 3.48Å; Y61-I63 WeakPolarHBondContact OH-CG2 3.26Å; Y61-E73 WeakPolarHBondContact OH-CG 3.4Å; Y61-E73 PolarHBondContact OH-OE1 2.82Å; Y61-L78 HydrophobicContact CD1-CD1 3.93Å; Y61-L78 HydrophobicContact CD2-CD1 4.1Å; Y61-L78 HydrophobicContact CD2-CG 4.39Å; Y61-L78 HydrophobicContact CE1-CD1 4.17Å; Y61-L78 HydrophobicContact CE2-CD1 4.37Å; Y61-L78 HydrophobicContact CG-CD1 3.9Å; Y61-L78 HydrophobicContact CG-CG 4.4Å
62A95.9Very high95.6Very high62 Ų6265.9 Ų65.951%0.51236%0.358SS..EExtended strand (participates in β ladder)trans-134.3139.3-179.500000110.5I52 K53I52-A62 VanDerWaalsContact O-CA 3.3Å; I52-A62 WeakPolarHBondContact O-CA 3.45Å; K53-A62 HydrophobicContact CG-CB 4.17Å
63I96.6Very high95.6Very high16 Ų1666 Ų668%0.08236%0.358CS..EExtended strand (participates in β ladder)trans-124.3146.7170.156.5174.5000109.2I51 I52 Y61 F65 E73 W107I51-I63 WeakPolarHBondContact CA-O 3.31Å; I52-I63 HydrophobicContact CB-CD1 4.39Å; I52-I63 HydrophobicContact CB-CG1 3.89Å; I52-I63 HydrophobicContact CD1-CD1 4.45Å; I52-I63 PolarHBondContact N-O 2.86Å; I52-I63 PolarHBondContact O-N 2.98Å; Y61-I63 HydrophobicContact CD1-CG2 4.49Å; Y61-I63 HydrophobicContact CE1-CG2 3.48Å; Y61-I63 VanDerWaalsContact CE1-CG2 3.48Å; Y61-I63 WeakPolarHBondContact OH-CG2 3.26Å; I63-F65 HydrophobicContact CB-CD1 4.48Å; I63-F65 HydrophobicContact CD1-CD1 3.98Å; I63-F65 HydrophobicContact CD1-CE1 3.77Å; I63-F65 HydrophobicContact CG1-CD1 4.11Å; I63-F65 HydrophobicContact CG1-CE1 4.05Å; I63-E73 HydrophobicContact CG2-CG 4.35Å; I63-W107 HydrophobicContact CD1-CZ2 3.67Å
64S96.9Very high95.6Very high50 Ų5066.9 Ų66.935%0.3536%0.362SS..EExtended strand (participates in β ladder)trans-134.8126.8175.8-170.60000108.7Q49 Y50Q49-S64 PolarHBondContact NE2-OG 3.29Å; Y50-S64 CarbonylContact O-C 3.54Å; Y50-S64 VanDerWaalsContact O-CA 3.26Å; Y50-S64 WeakPolarHBondContact O-CA 3.46Å
65F97Very high95.5Very high5 Ų565.7 Ų65.72%0.02236%0.355CS..EExtended strand (participates in β ladder)trans-153.5158.2-169.860-92.5000112Q49 Y50 I52 I63 T67 F71 V87 L94 W107Q49-F65 WeakPolarHBondContact CA-O 3.45Å; Y50-F65 HydrophobicContact CD2-CE2 4.03Å; Y50-F65 HydrophobicContact CG-CE2 4.06Å; Y50-F65 HydrophobicContact CG-CZ 4.2Å; Y50-F65 PolarHBondContact N-O 2.97Å; Y50-F65 PolarHBondContact O-N 2.78Å; I52-F65 HydrophobicContact CD1-CE1 3.81Å; I52-F65 HydrophobicContact CD1-CZ 3.91Å; I52-F65 HydrophobicContact CG1-CE1 4.03Å; I52-F65 HydrophobicContact CG1-CZ 4.37Å; I63-F65 HydrophobicContact CB-CD1 4.48Å; I63-F65 HydrophobicContact CD1-CD1 3.98Å; I63-F65 HydrophobicContact CD1-CE1 3.77Å; I63-F65 HydrophobicContact CG1-CD1 4.11Å; I63-F65 HydrophobicContact CG1-CE1 4.05Å; F65-T67 HydrophobicContact CE2-CG2 4.29Å; F65-F71 HydrophobicContact CB-CD1 3.75Å; F65-F71 HydrophobicContact CB-CE1 3.47Å; F65-F71 VanDerWaalsContact CB-CE1 3.47Å; F65-F71 HydrophobicContact CB-CG 4.43Å; F65-F71 HydrophobicContact CB-CZ 3.91Å; F65-F71 HydrophobicContact CD1-CZ 4.42Å; F65-F71 HydrophobicContact CG-CE1 4.17Å; F65-F71 HydrophobicContact CG-CZ 4.45Å; F65-V87 HydrophobicContact CD1-CG2 4.05Å; F65-V87 HydrophobicContact CD2-CB 3.58Å; F65-V87 HydrophobicContact CD2-CG1 4.06Å; F65-V87 HydrophobicContact CD2-CG2 3.63Å; F65-V87 HydrophobicContact CE1-CG2 4.13Å; F65-V87 HydrophobicContact CE2-CB 3.52Å; F65-V87 HydrophobicContact CE2-CG1 3.44Å; F65-V87 VanDerWaalsContact CE2-CG1 3.44Å; F65-V87 HydrophobicContact CE2-CG2 3.73Å; F65-V87 HydrophobicContact CG-CB 4.27Å; F65-V87 HydrophobicContact CG-CG2 3.81Å; F65-V87 HydrophobicContact CZ-CB 4.16Å; F65-V87 HydrophobicContact CZ-CG1 3.83Å; F65-V87 HydrophobicContact CZ-CG2 3.98Å; F65-L94 HydrophobicContact CE2-CD2 4.41Å; F65-L94 HydrophobicContact CZ-CD2 4.09Å; F65-W107 HydrophobicContact CZ-CH2 4.35Å
66K96.8Very high95.3Very high70 Ų7069.9 Ų69.930%0.30437%0.371SS..EExtended strand (participates in β ladder)trans-104135.9165.5-64.6-174.5176.3-155.50108.6D48 Q49 G68 Q69D48-K66 VanDerWaalsContact CG-NZ 3.3Å; D48-K66 VanDerWaalsContact OD1-CE 3.25Å; D48-K66 WeakPolarHBondContact OD1-CE 3.49Å; D48-K66 IonicContact OD1-NZ 3.11Å; D48-K66 PolarHBondContact OD1-NZ 3.1Å; D48-K66 VanDerWaalsContact OD1-NZ 3.11Å; D48-K66 WeakPolarHBondContact OD2-CD 3.42Å; D48-K66 VanDerWaalsContact OD2-CE 3.26Å; D48-K66 WeakPolarHBondContact OD2-CE 3.43Å; D48-K66 IonicContact OD2-NZ 2.72Å; D48-K66 PolarHBondContact OD2-NZ 2.84Å; Q49-K66 HydrophobicContact CB-CG 4.44Å; K66-G68 PolarHBondContact O-N 3.4Å; K66-Q69 HydrophobicContact CB-CB 4.32Å; K66-Q69 HydrophobicContact CB-CG 4.14Å; K66-Q69 PolarHBondContact O-N 2.78Å
67T95.9Very high95Very high54 Ų5469.8 Ų69.833%0.33137%0.373SS..THydrogen-bonded Turntrans-63.7137.9-179.453.30000111Y50 F65 Q69 V87 L94Y50-T67 HydrophobicContact CD2-CG2 3.82Å; Y50-T67 HydrophobicContact CE2-CG2 3.75Å; F65-T67 HydrophobicContact CE2-CG2 4.29Å; T67-Q69 VanDerWaalsContact C-N 3.27Å; T67-Q69 PolarHBondContact O-N 2.89Å; T67-V87 CarbonylContact C-O 3.48Å; T67-V87 VanDerWaalsContact CA-O 3.28Å; T67-V87 WeakPolarHBondContact CA-O 3.49Å; T67-L94 HydrophobicContact CG2-CD1 4.11Å
68G96.6Very high95.2Very high54 Ų5466.6 Ų66.656%0.55735%0.35SS*.THydrogen-bonded Turntrans81.2-2.9-177.700000114.8K66 V87K66-G68 PolarHBondContact O-N 3.4Å; G68-V87 PolarHBondContact N-O 2.91Å
69Q97.7Very high95.5Very high108 Ų10862.7 Ų62.751%0.50533%0.334SS..  trans-108.4135.9-179.5-59.3-175.515.400110.9K66 T67K66-Q69 HydrophobicContact CB-CB 4.32Å; K66-Q69 HydrophobicContact CB-CG 4.14Å; K66-Q69 PolarHBondContact O-N 2.78Å; T67-Q69 VanDerWaalsContact C-N 3.27Å; T67-Q69 PolarHBondContact O-N 2.89Å
70V98Very high95.8Very high94 Ų9462 Ų6257%0.5734%0.338SS*.EExtended strand (participates in β ladder)trans-74.1136172.7-174.20000108.8K84 S85V70-K84 HydrophobicContact CG1-CB 4.01Å; V70-K84 HydrophobicContact CG1-CD 4.41Å; V70-K84 HydrophobicContact CG1-CG 4.49Å; V70-S85 WeakPolarHBondContact CA-O 3.47Å
71F97.9Very high95.9Very high40 Ų4059 Ų5918%0.17532%0.319CS..EExtended strand (participates in β ladder)trans-135.8155.7171.766.3-78.5000111.2F65 E73 K84 S85 V87F65-F71 HydrophobicContact CB-CD1 3.75Å; F65-F71 HydrophobicContact CB-CE1 3.47Å; F65-F71 VanDerWaalsContact CB-CE1 3.47Å; F65-F71 HydrophobicContact CB-CG 4.43Å; F65-F71 HydrophobicContact CB-CZ 3.91Å; F65-F71 HydrophobicContact CD1-CZ 4.42Å; F65-F71 HydrophobicContact CG-CE1 4.17Å; F65-F71 HydrophobicContact CG-CZ 4.45Å; F71-E73 HydrophobicContact CD2-CB 4.29Å; F71-E73 HydrophobicContact CE2-CB 3.85Å; F71-E73 HydrophobicContact CE2-CG 4.41Å; F71-K84 WeakPolarHBondContact O-CA 3.3Å; F71-S85 WeakPolarHBondContact CD1-O 3.26Å; F71-S85 WeakPolarHBondContact CE1-O 3.32Å; F71-S85 VanDerWaalsContact CZ-CB 3.4Å; F71-S85 PolarHBondContact N-O 2.81Å; F71-S85 PolarHBondContact O-N 3.24Å; F71-V87 HydrophobicContact CE1-CG2 4.1Å
72E97.7Very high96Very high165 Ų16564 Ų6477%0.77134%0.343SS*.EExtended strand (participates in β ladder)trans-79.6127.2172.5-63.1-170.6168.400109.7
73E97.4Very high96.1Very high9 Ų961.5 Ų61.54%0.04232%0.321CS..EExtended strand (participates in β ladder)trans-119.7124.9179.3177.2-173.3154.200108.9Y61 I63 F71 T75 I83 S85 Q98Y61-E73 WeakPolarHBondContact OH-CG 3.4Å; Y61-E73 PolarHBondContact OH-OE1 2.82Å; I63-E73 HydrophobicContact CG2-CG 4.35Å; F71-E73 HydrophobicContact CD2-CB 4.29Å; F71-E73 HydrophobicContact CE2-CB 3.85Å; F71-E73 HydrophobicContact CE2-CG 4.41Å; E73-T75 HydrophobicContact CG-CG2 4.18Å; E73-T75 WeakPolarHBondContact OE1-CG2 3.22Å; E73-I83 HydrophobicContact CB-CD1 4.23Å; E73-I83 HydrophobicContact CB-CG1 3.93Å; E73-I83 HydrophobicContact CG-CD1 4.11Å; E73-I83 HydrophobicContact CG-CG1 4.18Å; E73-I83 PolarHBondContact N-O 2.92Å; E73-I83 VanDerWaalsContact O-CG1 3.3Å; E73-I83 WeakPolarHBondContact O-CG1 3.32Å; E73-I83 PolarHBondContact O-N 3.49Å; E73-S85 VanDerWaalsContact OE2-CB 3.26Å; E73-S85 WeakPolarHBondContact OE2-CB 3.41Å; E73-S85 PolarHBondContact OE2-OG 3.44Å; E73-Q98 PolarHBondContact OE1-NE2 2.82Å; E73-Q98 PolarHBondContact OE2-NE2 2.6Å
74F97.1Very high96.2Very high84 Ų8466.5 Ų66.537%0.36834%0.342SS..EExtended strand (participates in β ladder)trans-104.5116.4168.7-179.3-135.3000109.5K76 N80 R81 H82F74-K76 HydrophobicContact CD1-CB 3.64Å; F74-K76 HydrophobicContact CD1-CD 4.36Å; F74-K76 HydrophobicContact CD1-CG 4.27Å; F74-K76 HydrophobicContact CE1-CB 3.52Å; F74-K76 HydrophobicContact CE1-CD 3.91Å; F74-K76 HydrophobicContact CE1-CG 3.7Å; F74-K76 HydrophobicContact CG-CB 4.39Å; F74-K76 HydrophobicContact CZ-CB 4.18Å; F74-K76 HydrophobicContact CZ-CG 4.34Å; F74-K76 PolarHBondContact O-N 2.75Å; F74-N80 HydrophobicContact CE2-CB 4.39Å; F74-N80 HydrophobicContact CZ-CB 4.48Å; F74-R81 WeakPolarHBondContact CA-O 3.36Å; F74-R81 WeakPolarHBondContact CD2-O 3.35Å; F74-H82 AromaticContact CD2-CD2 3.84Å; F74-H82 AromaticContact CD2-CE1 3.51Å; F74-H82 AromaticContact CD2-CG 3.95Å; F74-H82 AromaticContact CD2-ND1 3.75Å; F74-H82 AromaticContact CD2-NE2 3.55Å; F74-H82 AromaticContact CE2-CE1 3.62Å; F74-H82 AromaticContact CE2-ND1 3.96Å; F74-H82 AromaticContact CG-NE2 3.75Å
75T95.3Very high96.3Very high0 Ų064.1 Ų64.10%033%0.326CS..  trans-83.646.7-174.962.20000112E73 G77 L78 D79 N80 R81 I83E73-T75 HydrophobicContact CG-CG2 4.18Å; E73-T75 WeakPolarHBondContact OE1-CG2 3.22Å; T75-G77 PolarHBondContact O-N 2.74Å; T75-L78 WeakPolarHBondContact O-CB 3.29Å; T75-L78 PolarHBondContact O-N 2.86Å; T75-D79 WeakPolarHBondContact CB-OD1 3.4Å; T75-D79 PolarHBondContact OG1-OD1 2.75Å; T75-N80 PolarHBondContact O-N 2.8Å; T75-N80 PolarHBondContact OG1-N 2.98Å; T75-R81 PolarHBondContact N-O 2.92Å; T75-R81 PolarHBondContact OG1-N 2.86Å; T75-R81 PolarHBondContact OG1-O 2.79Å; T75-I83 HydrophobicContact CG2-CD1 3.76Å; T75-I83 HydrophobicContact CG2-CG1 4.12Å
76K92.7Very high96.3Very high145 Ų14565.6 Ų65.663%0.6334%0.335SS*.THydrogen-bonded Turntrans-55.3130.4-177.6-167.9176.7-179.5175.50110.6F74 L78F74-K76 HydrophobicContact CD1-CB 3.64Å; F74-K76 HydrophobicContact CD1-CD 4.36Å; F74-K76 HydrophobicContact CD1-CG 4.27Å; F74-K76 HydrophobicContact CE1-CB 3.52Å; F74-K76 HydrophobicContact CE1-CD 3.91Å; F74-K76 HydrophobicContact CE1-CG 3.7Å; F74-K76 HydrophobicContact CG-CB 4.39Å; F74-K76 HydrophobicContact CZ-CB 4.18Å; F74-K76 HydrophobicContact CZ-CG 4.34Å; F74-K76 PolarHBondContact O-N 2.75Å; K76-L78 PolarHBondContact O-N 2.9Å
77G87.6Confident96.4Very high19 Ų1962.2 Ų62.220%0.19632%0.32CS..THydrogen-bonded Turntrans79.4-4179.300000114.3R59 T75 N80R59-G77 WeakPolarHBondContact CD-O 3.33Å; R59-G77 VanDerWaalsContact NH1-C 3.28Å; R59-G77 PolarHBondContact NH1-O 2.77Å; T75-G77 PolarHBondContact O-N 2.74Å; G77-N80 PolarHBondContact N-OD1 2.92Å
78L93.2Very high96.4Very high72 Ų7262 Ų6238%0.37732%0.319SS..THydrogen-bonded Turntrans-101-103.9167.1-54.9-179.9000108.3Y61 T75 K76Y61-L78 HydrophobicContact CD1-CD1 3.93Å; Y61-L78 HydrophobicContact CD2-CD1 4.1Å; Y61-L78 HydrophobicContact CD2-CG 4.39Å; Y61-L78 HydrophobicContact CE1-CD1 4.17Å; Y61-L78 HydrophobicContact CE2-CD1 4.37Å; Y61-L78 HydrophobicContact CG-CD1 3.9Å; Y61-L78 HydrophobicContact CG-CG 4.4Å; T75-L78 WeakPolarHBondContact O-CB 3.29Å; T75-L78 PolarHBondContact O-N 2.86Å; K76-L78 PolarHBondContact O-N 2.9Å
79D95.4Very high96.3Very high19 Ų1963.9 Ų63.910%0.10231%0.309CS..THydrogen-bonded Turntrans-100.40.9177.269.6-50.4000113.8L24 I26 T75 R81 R105L24-D79 HydrophobicContact CB-CB 4.22Å; I26-D79 HydrophobicContact CG1-CB 4.31Å; T75-D79 WeakPolarHBondContact CB-OD1 3.4Å; T75-D79 PolarHBondContact OG1-OD1 2.75Å; D79-R81 PolarHBondContact O-N 2.99Å; D79-R81 VanDerWaalsContact OD2-CD 3.32Å; D79-R81 WeakPolarHBondContact OD2-CD 3.25Å; D79-R81 WeakPolarHBondContact OD2-CG 3.22Å; D79-R81 IonicContact OD2-CZ 3.96Å; D79-R81 IonicContact OD2-NE 3.53Å; D79-R81 IonicContact OD2-NH1 2.81Å; D79-R81 PolarHBondContact OD2-NH1 3.47Å; D79-R105 IonicContact OD1-CZ 2.74Å; D79-R105 IonicContact OD1-NH1 3.1Å; D79-R105 IonicContact OD1-NH2 3.69Å; D79-R105 PolarHBondContact OD1-NH2 2.87Å; D79-R105 IonicContact OD2-CZ 2.86Å; D79-R105 IonicContact OD2-NH1 2.91Å; D79-R105 PolarHBondContact OD2-NH1 3.36Å; D79-R105 IonicContact OD2-NH2 3.66Å
80N96Very high96.2Very high89 Ų8964.6 Ų64.648%0.47631%0.313SS..  trans55.447.6174.1-53.8-69000114.5F74 T75 G77F74-N80 HydrophobicContact CE2-CB 4.39Å; F74-N80 HydrophobicContact CZ-CB 4.48Å; T75-N80 PolarHBondContact O-N 2.8Å; T75-N80 PolarHBondContact OG1-N 2.98Å; G77-N80 PolarHBondContact N-OD1 2.92Å
81R97.1Very high95.9Very high43 Ų4363.8 Ų63.816%0.16232%0.323CS..  trans-113.5148.2177.5-67.7-169.9172.585.7-1.8111.9L24 F74 T75 D79 I83 E101L24-R81 PolarHBondContact O-NH1 2.8Å; F74-R81 WeakPolarHBondContact CA-O 3.36Å; F74-R81 WeakPolarHBondContact CD2-O 3.35Å; T75-R81 PolarHBondContact N-O 2.92Å; T75-R81 PolarHBondContact OG1-N 2.86Å; T75-R81 PolarHBondContact OG1-O 2.79Å; D79-R81 PolarHBondContact O-N 2.99Å; D79-R81 VanDerWaalsContact OD2-CD 3.32Å; D79-R81 WeakPolarHBondContact OD2-CD 3.25Å; D79-R81 WeakPolarHBondContact OD2-CG 3.22Å; D79-R81 IonicContact OD2-CZ 3.96Å; D79-R81 IonicContact OD2-NE 3.53Å; D79-R81 IonicContact OD2-NH1 2.81Å; D79-R81 PolarHBondContact OD2-NH1 3.47Å; R81-I83 HydrophobicContact CB-CG2 4.41Å; R81-E101 IonicContact CZ-OE1 3.34Å; R81-E101 IonicContact CZ-OE2 3.55Å; R81-E101 IonicContact NE-OE1 3.02Å; R81-E101 IonicContact NE-OE2 3.83Å; R81-E101 PolarHBondContact NE-OE2 2.92Å; R81-E101 IonicContact NH2-OE1 2.75Å; R81-E101 PolarHBondContact NH2-OE1 2.9Å; R81-E101 VanDerWaalsContact NH2-OE1 3.1Å; R81-E101 IonicContact NH2-OE2 2.8Å
82H97.6Very high95.6Very high146 Ų14666.5 Ų66.568%0.67634%0.339SS*.EExtended strand (participates in β ladder)trans-90124165.8-65.685.9000108.2F74F74-H82 AromaticContact CD2-CD2 3.84Å; F74-H82 AromaticContact CD2-CE1 3.51Å; F74-H82 AromaticContact CD2-CG 3.95Å; F74-H82 AromaticContact CD2-ND1 3.75Å; F74-H82 AromaticContact CD2-NE2 3.55Å; F74-H82 AromaticContact CE2-CE1 3.62Å; F74-H82 AromaticContact CE2-ND1 3.96Å; F74-H82 AromaticContact CG-NE2 3.75Å
83I97.9Very high95.5Very high9 Ų962 Ų625%0.04632%0.317CS..EExtended strand (participates in β ladder)trans-136161.5-177.847.5161.4000109.3E73 T75 R81 Q98 V99E73-I83 HydrophobicContact CB-CD1 4.23Å; E73-I83 HydrophobicContact CB-CG1 3.93Å; E73-I83 HydrophobicContact CG-CD1 4.11Å; E73-I83 HydrophobicContact CG-CG1 4.18Å; E73-I83 PolarHBondContact N-O 2.92Å; E73-I83 VanDerWaalsContact O-CG1 3.3Å; E73-I83 WeakPolarHBondContact O-CG1 3.32Å; E73-I83 PolarHBondContact O-N 3.49Å; T75-I83 HydrophobicContact CG2-CD1 3.76Å; T75-I83 HydrophobicContact CG2-CG1 4.12Å; R81-I83 HydrophobicContact CB-CG2 4.41Å; I83-Q98 HydrophobicContact CD1-CB 3.76Å; I83-Q98 HydrophobicContact CD1-CG 3.91Å; I83-V99 WeakPolarHBondContact CA-O 3.07Å
84K98.3Very high95.4Very high122 Ų12261.6 Ų61.653%0.5332%0.315SS..EExtended strand (participates in β ladder)trans-103.6127.6168.6-68.5-176.2-179.8-177.60108.8V70 F71 V99V70-K84 HydrophobicContact CG1-CB 4.01Å; V70-K84 HydrophobicContact CG1-CD 4.41Å; V70-K84 HydrophobicContact CG1-CG 4.49Å; F71-K84 WeakPolarHBondContact O-CA 3.3Å; K84-V99 PolarHBondContact N-O 3.25Å; K84-V99 PolarHBondContact O-N 3.41Å
85S98.4Very high95.5Very high0 Ų058.4 Ų58.40%030%0.303CS..EExtended strand (participates in β ladder)trans-118.6139.8-174.8-65.90000110.8V70 F71 E73 E97V70-S85 WeakPolarHBondContact CA-O 3.47Å; F71-S85 WeakPolarHBondContact CD1-O 3.26Å; F71-S85 WeakPolarHBondContact CE1-O 3.32Å; F71-S85 VanDerWaalsContact CZ-CB 3.4Å; F71-S85 PolarHBondContact N-O 2.81Å; F71-S85 PolarHBondContact O-N 3.24Å; E73-S85 VanDerWaalsContact OE2-CB 3.26Å; E73-S85 WeakPolarHBondContact OE2-CB 3.41Å; E73-S85 PolarHBondContact OE2-OG 3.44Å; S85-E97 VanDerWaalsContact CA-O 3.31Å; S85-E97 WeakPolarHBondContact CA-O 3.27Å
86T98.4Very high95.6Very high35 Ų3558.6 Ų58.622%0.21531%0.305CS..EExtended strand (participates in β ladder)trans-132.7119.3176.9-48.50000109T88 C96 E97T86-T88 HydrophobicContact CG2-CG2 4.24Å; T86-C96 WeakPolarHBondContact O-CA 3.41Å; T86-E97 PolarHBondContact N-O 3.44Å; T86-E97 PolarHBondContact O-N 2.75Å
87V98.1Very high95.9Very high0 Ų057.8 Ų57.80%030%0.303CS..EExtended strand (participates in β ladder)trans-105.6126.4179.8-168.70000110.2F65 T67 G68 F71 L94 T95 C96 W107F65-V87 HydrophobicContact CD1-CG2 4.05Å; F65-V87 HydrophobicContact CD2-CB 3.58Å; F65-V87 HydrophobicContact CD2-CG1 4.06Å; F65-V87 HydrophobicContact CD2-CG2 3.63Å; F65-V87 HydrophobicContact CE1-CG2 4.13Å; F65-V87 HydrophobicContact CE2-CB 3.52Å; F65-V87 HydrophobicContact CE2-CG1 3.44Å; F65-V87 VanDerWaalsContact CE2-CG1 3.44Å; F65-V87 HydrophobicContact CE2-CG2 3.73Å; F65-V87 HydrophobicContact CG-CB 4.27Å; F65-V87 HydrophobicContact CG-CG2 3.81Å; F65-V87 HydrophobicContact CZ-CB 4.16Å; F65-V87 HydrophobicContact CZ-CG1 3.83Å; F65-V87 HydrophobicContact CZ-CG2 3.98Å; T67-V87 CarbonylContact C-O 3.48Å; T67-V87 VanDerWaalsContact CA-O 3.28Å; T67-V87 WeakPolarHBondContact CA-O 3.49Å; G68-V87 PolarHBondContact N-O 2.91Å; F71-V87 HydrophobicContact CE1-CG2 4.1Å; V87-L94 HydrophobicContact CG1-CD1 3.55Å; V87-L94 HydrophobicContact CG1-CD2 4.06Å; V87-L94 HydrophobicContact CG1-CG 3.57Å; V87-T95 CarbonylContact C-O 3.46Å; V87-T95 VanDerWaalsContact CA-O 3.23Å; V87-T95 WeakPolarHBondContact CA-O 3.3Å; V87-T95 WeakPolarHBondContact CG1-O 3.42Å; V87-C96 HydrophobicContact CG2-CB 3.95Å; V87-W107 HydrophobicContact CG1-CH2 3.83Å; V87-W107 HydrophobicContact CG1-CZ3 4.42Å; V87-W107 HydrophobicContact CG2-CH2 4.13Å; V87-W107 HydrophobicContact CG2-CZ2 4.06Å
88T96.6Very high96.4Very high50 Ų5057.3 Ų57.331%0.30730%0.295SS..EExtended strand (participates in β ladder)trans-136.5153-178.457.50000111.7T86 T95T86-T88 HydrophobicContact CG2-CG2 4.24Å; T88-T95 PolarHBondContact N-O 2.95Å; T88-T95 PolarHBondContact O-N 2.71Å; T88-T95 PolarHBondContact O-OG1 3.06Å; T88-T95 VanDerWaalsContact O-OG1 3.06Å; T88-T95 PolarHBondContact OG1-OG1 3.3Å
89W94.4Very high96.6Very high92 Ų9257.8 Ų57.835%0.34830%0.301SS..EExtended strand (participates in β ladder)trans-83.7126170.8-75.2103.1000110.3L5 K93 L94L5-W89 HydrophobicContact CD1-CH2 3.36Å; L5-W89 HydrophobicContact CD1-CZ2 3.93Å; L5-W89 HydrophobicContact CD1-CZ3 4.13Å; L5-W89 HydrophobicContact CG-CH2 4.08Å; W89-K93 WeakPolarHBondContact CA-O 3.39Å; W89-L94 HydrophobicContact CD2-CB 4.48Å; W89-L94 HydrophobicContact CD2-CD1 3.83Å; W89-L94 HydrophobicContact CE3-CB 4.18Å; W89-L94 HydrophobicContact CE3-CD1 4.36Å; W89-L94 HydrophobicContact CG-CD1 4.12Å; W89-L94 HydrophobicContact CH2-CB 4.23Å; W89-L94 HydrophobicContact CZ2-CB 4.5Å; W89-L94 HydrophobicContact CZ2-CD1 4.09Å; W89-L94 HydrophobicContact CZ3-CB 4.04Å
90Q94.3Very high96.7Very high124 Ų12459.1 Ų59.158%0.57932%0.319SS*.EExtended strand (participates in β ladder)trans-118.595.3170.4-64.2-174.426.500108.3N92 K93 T95Q90-N92 PolarHBondContact O-N 3.03Å; Q90-K93 PolarHBondContact N-O 3.43Å; Q90-K93 PolarHBondContact O-N 3.42Å; Q90-T95 HydrophobicContact CB-CG2 4.1Å; Q90-T95 HydrophobicContact CG-CG2 4.01Å; Q90-T95 PolarHBondContact NE2-OG1 3.36Å
91G91.9Very high96.7Very high76 Ų7661.4 Ų61.478%0.78433%0.327SS*.THydrogen-bonded Turntrans61.7-116.1-171.300000111.3
92N91.9Very high96.6Very high97 Ų9761.3 Ų61.352%0.51933%0.328SS..THydrogen-bonded Turntrans-95.83.917769.5-26.1000114Q90Q90-N92 PolarHBondContact O-N 3.03Å
93K95.6Very high96.5Very high70 Ų7061.8 Ų61.830%0.30433%0.328SS..EExtended strand (participates in β ladder)trans-104.4135.7-179.9-53.6-161.7172.9-177.30110.8W89 Q90 T95 H109 W110W89-K93 WeakPolarHBondContact CA-O 3.39Å; Q90-K93 PolarHBondContact N-O 3.43Å; Q90-K93 PolarHBondContact O-N 3.42Å; K93-T95 HydrophobicContact CB-CG2 4.23Å; K93-H109 CarbonylContact C-O 3.51Å; K93-H109 WeakPolarHBondContact CA-O 3.46Å; K93-W110 HydrophobicContact CB-CB 4.35Å; K93-W110 HydrophobicContact CD-CD2 4.3Å; K93-W110 HydrophobicContact CD-CE3 4.15Å; K93-W110 HydrophobicContact CD-CG 4.48Å; K93-W110 HydrophobicContact CG-CB 3.89Å; K93-W110 HydrophobicContact CG-CG 4.31Å
94L96.3Very high96.3Very high1 Ų167.4 Ų67.41%0.00536%0.358CS..EExtended strand (participates in β ladder)trans-93110.4168.2-17370.8000108.4L5 F65 T67 V87 W89 W107 A108 H109L5-L94 HydrophobicContact CD1-CB 3.68Å; L5-L94 HydrophobicContact CD1-CD2 3.63Å; L5-L94 HydrophobicContact CD1-CG 4.25Å; F65-L94 HydrophobicContact CE2-CD2 4.41Å; F65-L94 HydrophobicContact CZ-CD2 4.09Å; T67-L94 HydrophobicContact CG2-CD1 4.11Å; V87-L94 HydrophobicContact CG1-CD1 3.55Å; V87-L94 HydrophobicContact CG1-CD2 4.06Å; V87-L94 HydrophobicContact CG1-CG 3.57Å; W89-L94 HydrophobicContact CD2-CB 4.48Å; W89-L94 HydrophobicContact CD2-CD1 3.83Å; W89-L94 HydrophobicContact CE3-CB 4.18Å; W89-L94 HydrophobicContact CE3-CD1 4.36Å; W89-L94 HydrophobicContact CG-CD1 4.12Å; W89-L94 HydrophobicContact CH2-CB 4.23Å; W89-L94 HydrophobicContact CZ2-CB 4.5Å; W89-L94 HydrophobicContact CZ2-CD1 4.09Å; W89-L94 HydrophobicContact CZ3-CB 4.04Å; L94-W107 HydrophobicContact CD2-CH2 4.38Å; L94-W107 HydrophobicContact CD2-CZ3 4.39Å; L94-W107 HydrophobicContact CG-CZ3 4.3Å; L94-W107 WeakPolarHBondContact O-CZ3 3.05Å; L94-A108 CarbonylContact O-C 3.6Å; L94-A108 WeakPolarHBondContact O-CA 3.32Å; L94-H109 PolarHBondContact N-O 3.08Å; L94-H109 PolarHBondContact O-N 3.1Å
95T97.8Very high96.3Very high17 Ų1762.1 Ų62.110%0.10434%0.335CS..EExtended strand (participates in β ladder)trans-108.4143.7-174.262.40000111V87 T88 Q90 K93 W107 A108V87-T95 CarbonylContact C-O 3.46Å; V87-T95 VanDerWaalsContact CA-O 3.23Å; V87-T95 WeakPolarHBondContact CA-O 3.3Å; V87-T95 WeakPolarHBondContact CG1-O 3.42Å; T88-T95 PolarHBondContact N-O 2.95Å; T88-T95 PolarHBondContact O-N 2.71Å; T88-T95 PolarHBondContact O-OG1 3.06Å; T88-T95 VanDerWaalsContact O-OG1 3.06Å; T88-T95 PolarHBondContact OG1-OG1 3.3Å; Q90-T95 HydrophobicContact CB-CG2 4.1Å; Q90-T95 HydrophobicContact CG-CG2 4.01Å; Q90-T95 PolarHBondContact NE2-OG1 3.36Å; K93-T95 HydrophobicContact CB-CG2 4.23Å; T95-W107 CarbonylContact C-O 3.54Å; T95-W107 WeakPolarHBondContact CA-O 3.14Å; T95-A108 HydrophobicContact CG2-CB 4.08Å
96C98.4Very high96.3Very high5 Ų562.1 Ų62.13%0.03434%0.335CS..EExtended strand (participates in β ladder)trans-126.5128.2174.8-177.60000109.9T86 V87 G106 W107T86-C96 WeakPolarHBondContact O-CA 3.41Å; V87-C96 HydrophobicContact CG2-CB 3.95Å; C96-G106 CarbonylContact O-C 3.6Å; C96-G106 WeakPolarHBondContact O-CA 3.37Å; C96-W107 HydrophobicContact CB-CD2 3.39Å; C96-W107 HydrophobicContact CB-CE3 3.85Å; C96-W107 HydrophobicContact CB-CG 3.89Å; C96-W107 HydrophobicContact CB-CH2 3.78Å; C96-W107 HydrophobicContact CB-CZ2 3.31Å; C96-W107 HydrophobicContact CB-CZ3 4.02Å; C96-W107 PolarHBondContact N-O 2.8Å; C96-W107 PolarHBondContact O-N 2.87Å
97E98.4Very high96.3Very high127 Ų12761.1 Ų61.159%0.59333%0.327SS*.EExtended strand (participates in β ladder)trans-100.2131.6167.5-175.4178.2-173.600109S85 T86 V99S85-E97 VanDerWaalsContact CA-O 3.31Å; S85-E97 WeakPolarHBondContact CA-O 3.27Å; T86-E97 PolarHBondContact N-O 3.44Å; T86-E97 PolarHBondContact O-N 2.75Å; E97-V99 HydrophobicContact CG-CG2 4.17Å
98Q98.4Very high96.3Very high9 Ų961.6 Ų61.64%0.04233%0.331CS..EExtended strand (participates in β ladder)trans-118.4104.6-179-62.6-171-50.300109.7E73 I83 R105E73-Q98 PolarHBondContact OE1-NE2 2.82Å; E73-Q98 PolarHBondContact OE2-NE2 2.6Å; I83-Q98 HydrophobicContact CD1-CB 3.76Å; I83-Q98 HydrophobicContact CD1-CG 3.91Å; Q98-R105 HydrophobicContact CB-CB 4.2Å; Q98-R105 HydrophobicContact CB-CG 3.88Å; Q98-R105 WeakPolarHBondContact CB-O 3.23Å; Q98-R105 PolarHBondContact N-O 2.88Å
99V98.1Very high96.4Very high83 Ų8359.4 Ų59.450%0.50332%0.317SS..EExtended strand (participates in β ladder)trans-93.4124.1-177-177.30000110.5I83 K84 E97I83-V99 WeakPolarHBondContact CA-O 3.07Å; K84-V99 PolarHBondContact N-O 3.25Å; K84-V99 PolarHBondContact O-N 3.41Å; E97-V99 HydrophobicContact CG-CG2 4.17Å
100G96.5Very high96.5Very high46 Ų4656 Ų5647%0.47430%0.304SS..SBendtrans-179.5-140.9172.900000112.2K102G100-K102 VanDerWaalsContact C-N 3.33Å; G100-K102 PolarHBondContact O-N 2.94Å
101E95.5Very high96.6Very high138 Ų13851.1 Ų51.165%0.64528%0.283SS*.SBendtrans-62.7-36.1-176.7-172.4-164.7135.100113.4R81R81-E101 IonicContact CZ-OE1 3.34Å; R81-E101 IonicContact CZ-OE2 3.55Å; R81-E101 IonicContact NE-OE1 3.02Å; R81-E101 IonicContact NE-OE2 3.83Å; R81-E101 PolarHBondContact NE-OE2 2.92Å; R81-E101 IonicContact NH2-OE1 2.75Å; R81-E101 PolarHBondContact NH2-OE1 2.9Å; R81-E101 VanDerWaalsContact NH2-OE1 3.1Å; R81-E101 IonicContact NH2-OE2 2.8Å
102K95.8Very high96.8Very high40 Ų4052.7 Ų52.717%0.17427%0.27CS..SBendtrans-89.2135.6-175.5-70.1-74.9164.1-178.70111.1A23 G100 R105 D123A23-K102 WeakPolarHBondContact O-CE 3.24Å; A23-K102 PolarHBondContact O-NZ 2.75Å; G100-K102 VanDerWaalsContact C-N 3.33Å; G100-K102 PolarHBondContact O-N 2.94Å; K102-R105 HydrophobicContact CB-CB 4.26Å; K102-D123 WeakPolarHBondContact CD-OD2 3.28Å; K102-D123 IonicContact NZ-OD2 2.82Å; K102-D123 PolarHBondContact NZ-OD2 3.25Å
103K94.8Very high96.8Very high157 Ų15751.8 Ų51.868%0.68328%0.284SS*.THydrogen-bonded Turntrans-84.3150-178.9-64.1-178.7-179.2178.80110R105 D123K103-R105 PolarHBondContact O-N 2.95Å; K103-R105 VanDerWaalsContact O-N 3.14Å; K103-D123 PolarHBondContact N-OD1 3.02Å; K103-D123 PolarHBondContact O-N 2.99Å
104N95.5Very high96.8Very high127 Ų12751.8 Ų51.868%0.67929%0.287SS*.THydrogen-bonded Turntrans47.945.4176.8-56.3-28.3000111.6H121 C122N104-H121 CarbonylContact O-C 3.56Å; N104-H121 PolarHBondContact O-CD2 3.16Å; N104-C122 WeakPolarHBondContact O-CA 3.36Å; N104-C122 PolarHBondContact O-N 3.31Å
105R98.3Very high96.8Very high10 Ų1056 Ų564%0.03831%0.305CS..  trans-94.5130.1179.2-174.9-167.5174.214512.4108.9D79 Q98 K102 K103 H121D79-R105 IonicContact OD1-CZ 2.74Å; D79-R105 IonicContact OD1-NH1 3.1Å; D79-R105 IonicContact OD1-NH2 3.69Å; D79-R105 PolarHBondContact OD1-NH2 2.87Å; D79-R105 IonicContact OD2-CZ 2.86Å; D79-R105 IonicContact OD2-NH1 2.91Å; D79-R105 PolarHBondContact OD2-NH1 3.36Å; D79-R105 IonicContact OD2-NH2 3.66Å; Q98-R105 HydrophobicContact CB-CB 4.2Å; Q98-R105 HydrophobicContact CB-CG 3.88Å; Q98-R105 WeakPolarHBondContact CB-O 3.23Å; Q98-R105 PolarHBondContact N-O 2.88Å; K102-R105 HydrophobicContact CB-CB 4.26Å; K103-R105 PolarHBondContact O-N 2.95Å; K103-R105 VanDerWaalsContact O-N 3.14Å; R105-H121 VanDerWaalsContact CA-O 3.29Å; R105-H121 WeakPolarHBondContact CA-O 3.2Å
106G98.2Very high96.8Very high0 Ų055.1 Ų55.10%030%0.3CS..EExtended strand (participates in β ladder)trans173.6-172179.900000112.9C96 H121C96-G106 CarbonylContact O-C 3.6Å; C96-G106 WeakPolarHBondContact O-CA 3.37Å; G106-H121 WeakPolarHBondContact CA-NE2 3.45Å; G106-H121 PolarHBondContact N-O 3.19Å; G106-H121 PolarHBondContact O-N 2.78Å; G106-H121 PolarHBondContact O-ND1 3.06Å
107W98.4Very high96.8Very high15 Ų1556.4 Ų56.46%0.05731%0.305CS..EExtended strand (participates in β ladder)trans-153.3162.3175.552.8-98.8000113.8I52 I63 F65 V87 L94 T95 C96 H109 L118 E119 L120 H121I52-W107 HydrophobicContact CD1-CH2 3.99Å; I52-W107 HydrophobicContact CD1-CZ2 4.49Å; I63-W107 HydrophobicContact CD1-CZ2 3.67Å; F65-W107 HydrophobicContact CZ-CH2 4.35Å; V87-W107 HydrophobicContact CG1-CH2 3.83Å; V87-W107 HydrophobicContact CG1-CZ3 4.42Å; V87-W107 HydrophobicContact CG2-CH2 4.13Å; V87-W107 HydrophobicContact CG2-CZ2 4.06Å; L94-W107 HydrophobicContact CD2-CH2 4.38Å; L94-W107 HydrophobicContact CD2-CZ3 4.39Å; L94-W107 HydrophobicContact CG-CZ3 4.3Å; L94-W107 WeakPolarHBondContact O-CZ3 3.05Å; T95-W107 CarbonylContact C-O 3.54Å; T95-W107 WeakPolarHBondContact CA-O 3.14Å; C96-W107 HydrophobicContact CB-CD2 3.39Å; C96-W107 HydrophobicContact CB-CE3 3.85Å; C96-W107 HydrophobicContact CB-CG 3.89Å; C96-W107 HydrophobicContact CB-CH2 3.78Å; C96-W107 HydrophobicContact CB-CZ2 3.31Å; C96-W107 HydrophobicContact CB-CZ3 4.02Å; C96-W107 PolarHBondContact N-O 2.8Å; C96-W107 PolarHBondContact O-N 2.87Å; W107-H109 AromaticContact CE3-CE1 3.86Å; W107-H109 AromaticContact CE3-ND1 3.15Å; W107-H109 HydrophobicContact CZ3-CB 4.44Å; W107-H109 AromaticContact CZ3-ND1 3.16Å; W107-H109 WeakPolarHBondContact CZ3-ND1 3.48Å; W107-L118 HydrophobicContact CB-CD1 3.77Å; W107-L118 HydrophobicContact CG-CD1 4.43Å; W107-E119 CarbonylContact C-O 3.58Å; W107-E119 WeakPolarHBondContact CA-O 3.37Å; W107-E119 VanDerWaalsContact CB-O 3.32Å; W107-E119 WeakPolarHBondContact CB-O 3.34Å; W107-L120 HydrophobicContact CB-CD2 3.96Å; W107-H121 PolarHBondContact N-CE1 3.48Å; W107-H121 VanDerWaalsContact N-CE1 3.32Å
108A98.2Very high96.8Very high10 Ų1050.5 Ų50.58%0.08328%0.278CS..EExtended strand (participates in β ladder)trans-135.6127.2172.700000110.7L94 T95 L118 E119L94-A108 CarbonylContact O-C 3.6Å; L94-A108 WeakPolarHBondContact O-CA 3.32Å; T95-A108 HydrophobicContact CG2-CB 4.08Å; A108-L118 CarbonylContact O-C 3.6Å; A108-L118 WeakPolarHBondContact O-CA 3.45Å; A108-E119 PolarHBondContact N-O 3Å; A108-E119 PolarHBondContact O-N 2.94Å
109H97.4Very high96.8Very high4 Ų452.2 Ų52.22%0.01929%0.286CS..EExtended strand (participates in β ladder)trans-106.6142.2171-76.798.1000111.1L5 K93 L94 W107 L116 H117L5-H109 HydrophobicContact CD2-CB 4.18Å; K93-H109 CarbonylContact C-O 3.51Å; K93-H109 WeakPolarHBondContact CA-O 3.46Å; L94-H109 PolarHBondContact N-O 3.08Å; L94-H109 PolarHBondContact O-N 3.1Å; W107-H109 AromaticContact CE3-CE1 3.86Å; W107-H109 AromaticContact CE3-ND1 3.15Å; W107-H109 HydrophobicContact CZ3-CB 4.44Å; W107-H109 AromaticContact CZ3-ND1 3.16Å; W107-H109 WeakPolarHBondContact CZ3-ND1 3.48Å; H109-L116 HydrophobicContact CB-CD1 4.29Å; H109-H117 VanDerWaalsContact CA-O 3.26Å; H109-H117 WeakPolarHBondContact CA-O 3.2Å
110W96.9Very high96.8Very high19 Ų1949.2 Ų49.27%0.07227%0.267CS..EExtended strand (participates in β ladder)trans-155.2162.6168.670.5100000111K93 E112 H117 E119K93-W110 HydrophobicContact CB-CB 4.35Å; K93-W110 HydrophobicContact CD-CD2 4.3Å; K93-W110 HydrophobicContact CD-CE3 4.15Å; K93-W110 HydrophobicContact CD-CG 4.48Å; K93-W110 HydrophobicContact CG-CB 3.89Å; K93-W110 HydrophobicContact CG-CG 4.31Å; W110-E112 PolarHBondContact NE1-OE1 3.13Å; W110-H117 HydrophobicContact CD2-CB 3.52Å; W110-H117 AromaticContact CE2-CG 3.68Å; W110-H117 HydrophobicContact CE3-CB 3.85Å; W110-H117 HydrophobicContact CG-CB 4.14Å; W110-H117 HydrophobicContact CH2-CB 3.75Å; W110-H117 HydrophobicContact CZ2-CB 3.41Å; W110-H117 VanDerWaalsContact CZ2-CB 3.41Å; W110-H117 AromaticContact CZ2-CG 3.78Å; W110-H117 AromaticContact CZ2-ND1 3.8Å; W110-H117 HydrophobicContact CZ3-CB 3.96Å; W110-H117 PolarHBondContact N-O 3.24Å; W110-H117 VanDerWaalsContact N-O 3.12Å; W110-H117 AromaticContact NE1-CG 3.74Å; W110-H117 PolarHBondContact O-N 3.34Å; W110-E119 HydrophobicContact CH2-CG 3.62Å; W110-E119 HydrophobicContact CZ3-CB 4.18Å; W110-E119 HydrophobicContact CZ3-CG 3.76Å
111V96.3Very high96.9Very high23 Ų2350.2 Ų50.214%0.13926%0.259CS..EExtended strand (participates in β ladder)trans-113.9132.9-178.3175.80000110.3A3 L5 W9 G113 K115 L116A3-V111 HydrophobicContact CB-CB 4.08Å; A3-V111 HydrophobicContact CB-CG1 3.99Å; L5-V111 HydrophobicContact CD2-CG2 3.7Å; L5-V111 HydrophobicContact CG-CG2 4.48Å; W9-V111 HydrophobicContact CH2-CG1 4.28Å; W9-V111 HydrophobicContact CH2-CG2 4.02Å; W9-V111 HydrophobicContact CZ2-CG2 4.32Å; V111-G113 WeakPolarHBondContact CG1-O 3.12Å; V111-K115 WeakPolarHBondContact CA-O 3.39Å; V111-L116 HydrophobicContact CG2-CD1 4.05Å
112E95.2Very high97Very high108 Ų10843.7 Ų43.751%0.50523%0.229SC..EExtended strand (participates in β ladder)trans-127.7104.7170.8-70.1177.1-163.500108.6W110 D114 K115 H117W110-E112 PolarHBondContact NE1-OE1 3.13Å; E112-D114 PolarHBondContact O-N 2.89Å; E112-K115 PolarHBondContact N-O 3.36Å; E112-K115 WeakPolarHBondContact O-CB 3.32Å; E112-K115 PolarHBondContact O-N 2.88Å; E112-H117 IonicContact OE2-CE1 3.53Å; E112-H117 IonicContact OE2-NE2 2.75Å
113G93.3Very high97Very high78 Ų7845.1 Ų45.180%0.80424%0.238SC*.THydrogen-bonded Turntrans61.7-117-173.700000111.9V111V111-G113 WeakPolarHBondContact CG1-O 3.12Å
114D94.3Very high96.9Very high71 Ų7140.7 Ų40.738%0.3824%0.238SC..THydrogen-bonded Turntrans-10218.31786218.5000113.5E112 K132 K133E112-D114 PolarHBondContact O-N 2.89Å; D114-K132 VanDerWaalsContact CG-CE 3.4Å; D114-K132 WeakPolarHBondContact OD1-CE 3.4Å; D114-K132 IonicContact OD1-NZ 2.74Å; D114-K132 PolarHBondContact OD1-NZ 3.25Å; D114-K132 WeakPolarHBondContact OD2-CE 3.46Å; D114-K132 IonicContact OD2-NZ 3.92Å; D114-K132 PolarHBondContact OD2-NZ 3.32Å; D114-K133 HydrophobicContact CB-CB 4.43Å; D114-K133 PolarHBondContact O-N 2.81Å
115K96.6Very high97Very high88 Ų8838.2 Ų38.238%0.38322%0.222SC..EExtended strand (participates in β ladder)trans-113128.5178.8-63176.5-1771750111V111 E112 V130 F131V111-K115 WeakPolarHBondContact CA-O 3.39Å; E112-K115 PolarHBondContact N-O 3.36Å; E112-K115 WeakPolarHBondContact O-CB 3.32Å; E112-K115 PolarHBondContact O-N 2.88Å; K115-V130 HydrophobicContact CB-CG1 3.98Å; K115-V130 HydrophobicContact CD-CG1 4.05Å; K115-V130 HydrophobicContact CG-CG1 4.19Å; K115-F131 CarbonylContact C-O 3.42Å; K115-F131 VanDerWaalsContact CA-O 3.25Å; K115-F131 WeakPolarHBondContact CA-O 3.46Å
116L97.8Very high97Very high0 Ų040.7 Ų40.70%024%0.238CC..EExtended strand (participates in β ladder)trans-93.2119.5165.2173.873.3000108.1L5 W9 K41 I43 H109 V111 V130 F131L5-L116 HydrophobicContact CD2-CD1 3.45Å; L5-L116 VanDerWaalsContact CD2-CD1 3.45Å; W9-L116 HydrophobicContact CB-CD2 4.1Å; W9-L116 HydrophobicContact CD2-CB 3.52Å; W9-L116 HydrophobicContact CD2-CD2 3.93Å; W9-L116 HydrophobicContact CD2-CG 4.31Å; W9-L116 HydrophobicContact CE3-CB 3.35Å; W9-L116 HydrophobicContact CG-CB 4.06Å; W9-L116 HydrophobicContact CG-CD2 3.67Å; W9-L116 HydrophobicContact CH2-CB 4.17Å; W9-L116 HydrophobicContact CZ2-CB 4.33Å; W9-L116 HydrophobicContact CZ3-CB 3.68Å; K41-L116 HydrophobicContact CD-CD2 4.03Å; I43-L116 HydrophobicContact CD1-CD1 4.4Å; I43-L116 HydrophobicContact CD1-CD2 3.75Å; H109-L116 HydrophobicContact CB-CD1 4.29Å; V111-L116 HydrophobicContact CG2-CD1 4.05Å; L116-V130 WeakPolarHBondContact O-CA 3.44Å; L116-F131 HydrophobicContact CB-CB 4.25Å; L116-F131 HydrophobicContact CD2-CD2 4.41Å; L116-F131 PolarHBondContact N-O 2.91Å; L116-F131 PolarHBondContact O-N 3.41Å
117H98.3Very high97Very high31 Ų3140.7 Ų40.714%0.14424%0.238CC..EExtended strand (participates in β ladder)trans-95.6143.1174.7-68.3-110.2000109.6H109 W110 E112H109-H117 VanDerWaalsContact CA-O 3.26Å; H109-H117 WeakPolarHBondContact CA-O 3.2Å; W110-H117 HydrophobicContact CD2-CB 3.52Å; W110-H117 AromaticContact CE2-CG 3.68Å; W110-H117 HydrophobicContact CE3-CB 3.85Å; W110-H117 HydrophobicContact CG-CB 4.14Å; W110-H117 HydrophobicContact CH2-CB 3.75Å; W110-H117 HydrophobicContact CZ2-CB 3.41Å; W110-H117 VanDerWaalsContact CZ2-CB 3.41Å; W110-H117 AromaticContact CZ2-CG 3.78Å; W110-H117 AromaticContact CZ2-ND1 3.8Å; W110-H117 HydrophobicContact CZ3-CB 3.96Å; W110-H117 PolarHBondContact N-O 3.24Å; W110-H117 VanDerWaalsContact N-O 3.12Å; W110-H117 AromaticContact NE1-CG 3.74Å; W110-H117 PolarHBondContact O-N 3.34Å; E112-H117 IonicContact OE2-CE1 3.53Å; E112-H117 IonicContact OE2-NE2 2.75Å
118L98.5Very high97Very high3 Ų345 Ų452%0.01626%0.257CS..EExtended strand (participates in β ladder)trans-136.8123.6174165.159.4000109.2K41 W107 A108 L120 Q129 F131K41-L118 VanDerWaalsContact CE-CD2 3.41Å; W107-L118 HydrophobicContact CB-CD1 3.77Å; W107-L118 HydrophobicContact CG-CD1 4.43Å; A108-L118 CarbonylContact O-C 3.6Å; A108-L118 WeakPolarHBondContact O-CA 3.45Å; L118-L120 HydrophobicContact CD1-CD2 4.17Å; L118-L120 HydrophobicContact CD1-CG 4.07Å; L118-L120 HydrophobicContact CD2-CD1 4.2Å; L118-L120 HydrophobicContact CD2-CD2 4.29Å; L118-L120 HydrophobicContact CD2-CG 4.1Å; L118-L120 HydrophobicContact CG-CD1 4.48Å; L118-L120 HydrophobicContact CG-CD2 4.48Å; L118-L120 HydrophobicContact CG-CG 4.01Å; L118-Q129 HydrophobicContact CB-CB 4.12Å; L118-Q129 HydrophobicContact CG-CB 4.44Å; L118-Q129 PolarHBondContact N-O 3.34Å; L118-Q129 PolarHBondContact O-N 3.11Å; L118-F131 HydrophobicContact CB-CE2 4.18Å; L118-F131 HydrophobicContact CD2-CE2 4.3Å
119E98.5Very high97Very high45 Ų4544.8 Ų44.821%0.2125%0.254CS..EExtended strand (participates in β ladder)trans-106.5121.6165.2-75.4179.916200109.5W107 A108 W110 C127 K128W107-E119 CarbonylContact C-O 3.58Å; W107-E119 WeakPolarHBondContact CA-O 3.37Å; W107-E119 VanDerWaalsContact CB-O 3.32Å; W107-E119 WeakPolarHBondContact CB-O 3.34Å; A108-E119 PolarHBondContact N-O 3Å; A108-E119 PolarHBondContact O-N 2.94Å; W110-E119 HydrophobicContact CH2-CG 3.62Å; W110-E119 HydrophobicContact CZ3-CB 4.18Å; W110-E119 HydrophobicContact CZ3-CG 3.76Å; E119-C127 CarbonylContact C-O 3.53Å; E119-C127 WeakPolarHBondContact CA-O 3.41Å; E119-K128 HydrophobicContact CG-CD 4.31Å; E119-K128 HydrophobicContact CG-CG 4.13Å; E119-K128 VanDerWaalsContact OE1-CE 3.25Å; E119-K128 WeakPolarHBondContact OE1-CE 3.25Å; E119-K128 IonicContact OE1-NZ 3.74Å; E119-K128 PolarHBondContact OE1-NZ 3.01Å
120L98.5Very high97.1Very high21 Ų2145.8 Ų45.811%0.1126%0.261CS..EExtended strand (participates in β ladder)trans-103.3132.8172.7-66157.1000107.7Y20 W107 L118 V126 C127Y20-L120 HydrophobicContact CD1-CB 4.37Å; Y20-L120 HydrophobicContact CD1-CD1 4.4Å; Y20-L120 HydrophobicContact CD2-CB 4.02Å; Y20-L120 HydrophobicContact CE1-CB 4.15Å; Y20-L120 HydrophobicContact CE1-CD1 4.17Å; Y20-L120 HydrophobicContact CE1-CD2 4.46Å; Y20-L120 HydrophobicContact CE2-CB 3.78Å; Y20-L120 HydrophobicContact CG-CB 4.31Å; W107-L120 HydrophobicContact CB-CD2 3.96Å; L118-L120 HydrophobicContact CD1-CD2 4.17Å; L118-L120 HydrophobicContact CD1-CG 4.07Å; L118-L120 HydrophobicContact CD2-CD1 4.2Å; L118-L120 HydrophobicContact CD2-CD2 4.29Å; L118-L120 HydrophobicContact CD2-CG 4.1Å; L118-L120 HydrophobicContact CG-CD1 4.48Å; L118-L120 HydrophobicContact CG-CD2 4.48Å; L118-L120 HydrophobicContact CG-CG 4.01Å; L120-V126 CarbonylContact O-C 3.56Å; L120-V126 WeakPolarHBondContact O-CA 3.35Å; L120-C127 HydrophobicContact CB-CB 4.14Å; L120-C127 HydrophobicContact CD1-CB 4.46Å; L120-C127 PolarHBondContact N-O 3.35Å; L120-C127 PolarHBondContact O-N 2.81Å
121H97.8Very high97.1Very high66 Ų6644.9 Ų44.931%0.30626%0.258SS..EExtended strand (participates in β ladder)trans-133.4143.2178.850.4-84.9000111.6N104 R105 G106 W107 E125 V126N104-H121 CarbonylContact O-C 3.56Å; N104-H121 PolarHBondContact O-CD2 3.16Å; R105-H121 VanDerWaalsContact CA-O 3.29Å; R105-H121 WeakPolarHBondContact CA-O 3.2Å; G106-H121 WeakPolarHBondContact CA-NE2 3.45Å; G106-H121 PolarHBondContact N-O 3.19Å; G106-H121 PolarHBondContact O-N 2.78Å; G106-H121 PolarHBondContact O-ND1 3.06Å; W107-H121 PolarHBondContact N-CE1 3.48Å; W107-H121 VanDerWaalsContact N-CE1 3.32Å; H121-E125 VanDerWaalsContact CA-O 3.22Å; H121-E125 WeakPolarHBondContact CA-O 3.4Å; H121-V126 HydrophobicContact CB-CG2 4.3Å
122C98Very high97.2Very high1 Ų147.6 Ų47.61%0.00727%0.267CS..EExtended strand (participates in β ladder)trans-163.5131.8177.4-179.90000110Y20 A23 L24 N104 G124 E125Y20-C122 HydrophobicContact CD2-CB 3.91Å; Y20-C122 HydrophobicContact CE2-CB 3.61Å; A23-C122 HydrophobicContact CB-CB 4.46Å; L24-C122 HydrophobicContact CD2-CB 4.26Å; N104-C122 WeakPolarHBondContact O-CA 3.36Å; N104-C122 PolarHBondContact O-N 3.31Å; C122-G124 PolarHBondContact O-N 2.65Å; C122-E125 PolarHBondContact N-O 2.96Å; C122-E125 WeakPolarHBondContact O-CB 3.31Å; C122-E125 PolarHBondContact O-N 2.96Å
123D95.4Very high97.2Very high70 Ų7046.3 Ų46.337%0.37426%0.26SS..THydrogen-bonded Turntrans47.534.9177.3-68.7-21000113.9A23 K102 K103 E125A23-D123 HydrophobicContact CB-CB 4.33Å; K102-D123 WeakPolarHBondContact CD-OD2 3.28Å; K102-D123 IonicContact NZ-OD2 2.82Å; K102-D123 PolarHBondContact NZ-OD2 3.25Å; K103-D123 PolarHBondContact N-OD1 3.02Å; K103-D123 PolarHBondContact O-N 2.99Å; D123-E125 VanDerWaalsContact C-N 3.32Å; D123-E125 PolarHBondContact O-N 2.76Å
124G93.4Very high97Very high65 Ų6544.7 Ų44.767%0.6723%0.233SC*.THydrogen-bonded Turntrans87.1-12.3-179.600000115.4C122C122-G124 PolarHBondContact O-N 2.65Å
125E97.9Very high95.9Very high75 Ų7547 Ų4735%0.3525%0.25SC..EExtended strand (participates in β ladder)trans-76.8139.8171.3-72-64149.400111N16 A23 H121 C122 D123N16-E125 PolarHBondContact ND2-OE2 3.26Å; A23-E125 HydrophobicContact CB-CB 4.05Å; A23-E125 HydrophobicContact CB-CG 3.84Å; H121-E125 VanDerWaalsContact CA-O 3.22Å; H121-E125 WeakPolarHBondContact CA-O 3.4Å; C122-E125 PolarHBondContact N-O 2.96Å; C122-E125 WeakPolarHBondContact O-CB 3.31Å; C122-E125 PolarHBondContact O-N 2.96Å; D123-E125 VanDerWaalsContact C-N 3.32Å; D123-E125 PolarHBondContact O-N 2.76Å
126V98.4Very high94Very high61 Ų6150 Ų5037%0.3727%0.27SS..EExtended strand (participates in β ladder)trans-126.8121.5175.9-177.70000109.8N16 L120 H121 K128N16-V126 WeakPolarHBondContact CB-O 3.49Å; N16-V126 PolarHBondContact ND2-O 2.74Å; L120-V126 CarbonylContact O-C 3.56Å; L120-V126 WeakPolarHBondContact O-CA 3.35Å; H121-V126 HydrophobicContact CB-CG2 4.3Å; V126-K128 HydrophobicContact CG1-CG 4.25Å
127C98.4Very high91.7Very high0 Ų058.8 Ų58.80%031%0.311CS..EExtended strand (participates in β ladder)trans-104.2133.9170.9166.30000109.6N14 V15 Y20 E119 L120N14-C127 PolarHBondContact OD1-SG 3.02Å; N14-C127 VanDerWaalsContact OD1-SG 3.36Å; V15-C127 CarbonylContact O-C 3.51Å; V15-C127 VanDerWaalsContact O-CA 3.27Å; V15-C127 WeakPolarHBondContact O-CA 3.33Å; V15-C127 PolarHBondContact O-SG 3.47Å; Y20-C127 HydrophobicContact CG-CB 4.03Å; E119-C127 CarbonylContact C-O 3.53Å; E119-C127 WeakPolarHBondContact CA-O 3.41Å; L120-C127 HydrophobicContact CB-CB 4.14Å; L120-C127 HydrophobicContact CD1-CB 4.46Å; L120-C127 PolarHBondContact N-O 3.35Å; L120-C127 PolarHBondContact O-N 2.81Å
128K98.5Very high91.3Very high106 Ų10660.2 Ų60.246%0.46132%0.319SS..EExtended strand (participates in β ladder)trans-116.4123.1-179.9-52-158.7-178.5-150.80110.4V15 E119 V126V15-K128 HydrophobicContact CB-CB 4.49Å; V15-K128 PolarHBondContact N-O 3.4Å; V15-K128 PolarHBondContact O-N 3.46Å; E119-K128 HydrophobicContact CG-CD 4.31Å; E119-K128 HydrophobicContact CG-CG 4.13Å; E119-K128 VanDerWaalsContact OE1-CE 3.25Å; E119-K128 WeakPolarHBondContact OE1-CE 3.25Å; E119-K128 IonicContact OE1-NZ 3.74Å; E119-K128 PolarHBondContact OE1-NZ 3.01Å; V126-K128 HydrophobicContact CG1-CG 4.25Å
129Q98.4Very high90.9Very high5 Ų563.2 Ų63.22%0.02334%0.335CS..EExtended strand (participates in β ladder)trans-119142.9179.1-64-176.8-1200110.1M11 S13 N14 L118 F131M11-Q129 HydrophobicContact CE-CB 4.1Å; M11-Q129 HydrophobicContact CE-CG 3.8Å; S13-Q129 WeakPolarHBondContact O-CA 3.05Å; N14-Q129 HydrophobicContact CB-CG 4.38Å; N14-Q129 VanDerWaalsContact OD1-CG 3.23Å; N14-Q129 WeakPolarHBondContact OD1-CG 3.31Å; N14-Q129 PolarHBondContact OD1-NE2 3.49Å; L118-Q129 HydrophobicContact CB-CB 4.12Å; L118-Q129 HydrophobicContact CG-CB 4.44Å; L118-Q129 PolarHBondContact N-O 3.34Å; L118-Q129 PolarHBondContact O-N 3.11Å; Q129-F131 HydrophobicContact CB-CD2 4.41Å; Q129-F131 HydrophobicContact CB-CE2 3.57Å; Q129-F131 HydrophobicContact CB-CZ 4.11Å
130V98.3Very high90.5Very high26 Ų2664.2 Ų64.216%0.15834%0.342CS..EExtended strand (participates in β ladder)trans-129.1131.9173.4-1710000108.2I12 S13 K115 L116I12-V130 HydrophobicContact CD1-CG1 3.93Å; I12-V130 HydrophobicContact CG1-CB 4.1Å; I12-V130 HydrophobicContact CG1-CG1 4.01Å; I12-V130 VanDerWaalsContact CG1-O 3.25Å; I12-V130 WeakPolarHBondContact CG1-O 3.35Å; I12-V130 PolarHBondContact N-O 3.28Å; S13-V130 PolarHBondContact N-O 3.15Å; S13-V130 VanDerWaalsContact N-O 3.1Å; S13-V130 PolarHBondContact O-N 2.94Å; K115-V130 HydrophobicContact CB-CG1 3.98Å; K115-V130 HydrophobicContact CD-CG1 4.05Å; K115-V130 HydrophobicContact CG-CG1 4.19Å; L116-V130 WeakPolarHBondContact O-CA 3.44Å
131F98Very high90.1Very high0 Ų066.7 Ų66.70%036%0.356CS..EExtended strand (participates in β ladder)trans-120.6143.5177.9-54.1-107.2000109.4W9 D10 M11 L39 K41 K115 L116 L118 Q129W9-F131 HydrophobicContact CB-CB 3.59Å; W9-F131 HydrophobicContact CB-CD1 4.48Å; W9-F131 HydrophobicContact CB-CG 4.29Å; D10-F131 CarbonylContact O-C 3.57Å; D10-F131 WeakPolarHBondContact O-CA 3.26Å; M11-F131 VanDerWaalsContact CA-CD1 3.48Å; M11-F131 HydrophobicContact CB-CD1 3.73Å; M11-F131 HydrophobicContact CB-CE1 3.68Å; M11-F131 HydrophobicContact CB-CZ 4.48Å; M11-F131 HydrophobicContact CE-CE1 3.82Å; M11-F131 HydrophobicContact CE-CE2 4.35Å; M11-F131 HydrophobicContact CE-CZ 3.53Å; M11-F131 HydrophobicContact CG-CE1 4.35Å; L39-F131 HydrophobicContact CB-CE1 4.11Å; K41-F131 HydrophobicContact CD-CD1 4.38Å; K41-F131 HydrophobicContact CD-CD2 4.29Å; K41-F131 HydrophobicContact CD-CE1 3.97Å; K41-F131 HydrophobicContact CD-CE2 3.86Å; K41-F131 HydrophobicContact CD-CZ 3.71Å; K41-F131 HydrophobicContact CG-CD1 4.31Å; K41-F131 HydrophobicContact CG-CE1 3.87Å; K41-F131 HydrophobicContact CG-CZ 4.09Å; K115-F131 CarbonylContact C-O 3.42Å; K115-F131 VanDerWaalsContact CA-O 3.25Å; K115-F131 WeakPolarHBondContact CA-O 3.46Å; L116-F131 HydrophobicContact CB-CB 4.25Å; L116-F131 HydrophobicContact CD2-CD2 4.41Å; L116-F131 PolarHBondContact N-O 2.91Å; L116-F131 PolarHBondContact O-N 3.41Å; L118-F131 HydrophobicContact CB-CE2 4.18Å; L118-F131 HydrophobicContact CD2-CE2 4.3Å; Q129-F131 HydrophobicContact CB-CD2 4.41Å; Q129-F131 HydrophobicContact CB-CE2 3.57Å; Q129-F131 HydrophobicContact CB-CZ 4.11Å
132K97.2Very high89.6Confident79 Ų7966.8 Ų66.834%0.34336%0.359SS..EExtended strand (participates in β ladder)trans-94.7136174.4-173.772176.1-167.40109.4W9 D10 I12 D114 N134W9-K132 CarbonylContact C-O 3.5Å; W9-K132 WeakPolarHBondContact CA-O 3.35Å; D10-K132 PolarHBondContact N-O 3.29Å; D10-K132 PolarHBondContact O-N 3.29Å; I12-K132 HydrophobicContact CD1-CB 4.4Å; I12-K132 HydrophobicContact CG2-CB 3.75Å; D114-K132 VanDerWaalsContact CG-CE 3.4Å; D114-K132 WeakPolarHBondContact OD1-CE 3.4Å; D114-K132 IonicContact OD1-NZ 2.74Å; D114-K132 PolarHBondContact OD1-NZ 3.25Å; D114-K132 WeakPolarHBondContact OD2-CE 3.46Å; D114-K132 IonicContact OD2-NZ 3.92Å; D114-K132 PolarHBondContact OD2-NZ 3.32Å; K132-N134 PolarHBondContact O-N 3.35Å
133K95.6Very high89Confident82 Ų8271.1 Ų71.136%0.35738%0.382SS..EExtended strand (participates in β ladder)trans-62.6128.1173.5-161.3166.2-177165.40109.9W9 D114W9-K133 HydrophobicContact CD2-CB 4.48Å; W9-K133 HydrophobicContact CD2-CG 4.49Å; W9-K133 VanDerWaalsContact CE3-CA 3.47Å; W9-K133 HydrophobicContact CE3-CB 3.68Å; W9-K133 HydrophobicContact CE3-CG 4.12Å; W9-K133 HydrophobicContact CH2-CB 4.11Å; W9-K133 HydrophobicContact CH2-CD 3.84Å; W9-K133 HydrophobicContact CH2-CG 4.08Å; W9-K133 HydrophobicContact CZ2-CD 4.26Å; W9-K133 HydrophobicContact CZ2-CG 4.44Å; W9-K133 HydrophobicContact CZ3-CB 3.48Å; W9-K133 VanDerWaalsContact CZ3-CB 3.48Å; W9-K133 HydrophobicContact CZ3-CD 4.12Å; W9-K133 HydrophobicContact CZ3-CG 3.92Å; D114-K133 HydrophobicContact CB-CB 4.43Å; D114-K133 PolarHBondContact O-N 2.81Å
134N88.5Confident88.6Confident43 Ų4371.2 Ų71.223%0.2338%0.383CS..PPolyproline II helixtrans-82.1124.9169.4-159.6-34.9000107.9T8 D10 K132 N136T8-N134 HydrophobicContact CG2-CB 4.19Å; T8-N134 PolarHBondContact O-N 3.5Å; D10-N134 PolarHBondContact OD2-ND2 3.06Å; K132-N134 PolarHBondContact O-N 3.35Å; N134-N136 PolarHBondContact OD1-N 3.03Å; N134-N136 VanDerWaalsContact OD1-N 3.1Å
135V71.2Confident88.2Confident121 Ų12171.7 Ų71.773%0.73336%0.361SS*.  trans-100.2-3.3-176.4-1690000111
136N57.8Low87.4Confident150 Ų15071.4 Ų71.480%0.80236%0.361SS*.  trans-99.520.8-173.3-65.9-8.7000113.8N134N134-N136 PolarHBondContact OD1-N 3.03Å; N134-N136 VanDerWaalsContact OD1-N 3.1Å
137E48.1Very low86.4Confident184 Ų18472.4 Ų72.486%0.8636%0.361SS*.  trans-130.10172.7-74.7-178.7164.400111.1T8T8-E137 WeakPolarHBondContact CB-OE2 3.26Å; T8-E137 WeakPolarHBondContact CG2-OE2 3.25Å; T8-E137 PolarHBondContact OG1-OE2 2.81Å

Retrieved 137 of 137 residues in 128.9 ms (Link to these results)

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