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14 kDa fatty acid-binding protein

May play a role in the transport of fatty acids. Binds various fatty acids, such as arachidonic, oleic, palmitic and linolenic acid (in vitro).

AlphaFold DB , UniProt , Accession P29498, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 133 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
1M78.4Confident92.2Very high11 Ų1143.7 Ų43.75%0.05425%0.254CS..  0-1.20-75.1-48.5-60.100113.5S3 F4 M44 M49 F66 K86 E89 L92M1-S3 PolarHBondContact O-N 3.04Å; M1-S3 VanDerWaalsContact O-N 3.16Å; M1-F4 HydrophobicContact CE-CB 4.1Å; M1-F4 HydrophobicContact CE-CD2 3.3Å; M1-F4 HydrophobicContact CE-CE2 3.88Å; M1-F4 HydrophobicContact CE-CG 3.85Å; M1-F4 PolarHBondContact O-N 2.91Å; M1-F4 HydrophobicContact SD-CD2 4.33Å; M1-M44 HydrophobicContact CB-CE 4.26Å; M1-M44 HydrophobicContact CB-SD 3.7Å; M1-M44 HydrophobicContact CG-SD 4.22Å; M1-M49 HydrophobicContact CE-CE 4.02Å; M1-M49 HydrophobicContact CE-SD 4.13Å; M1-F66 HydrophobicContact CE-CE1 4.49Å; M1-F66 HydrophobicContact CE-CZ 4.03Å; M1-F66 HydrophobicContact CG-CE2 4.06Å; M1-F66 HydrophobicContact CG-CZ 3.9Å; M1-F66 HydrophobicContact SD-CZ 4.16Å; M1-K86 HydrophobicContact CG-CD 3.85Å; M1-K86 HydrophobicContact CG-CG 4.5Å; M1-K86 HydrophobicContact SD-CD 3.64Å; M1-K86 HydrophobicContact SD-CG 3.65Å; M1-E89 PolarHBondContact N-OE1 2.81Å; M1-E89 VanDerWaalsContact N-OE1 3.14Å; M1-E89 PolarHBondContact N-OE2 3.26Å; M1-L92 HydrophobicContact CE-CD1 3.67Å; M1-L92 HydrophobicContact CE-CD2 3.55Å; M1-L92 HydrophobicContact CE-CG 3.78Å; M1-L92 HydrophobicContact SD-CD2 3.87Å
2S81.8Confident92.4Very high86 Ų8647.8 Ų47.860%0.60127%0.269SS*.G310 helixtrans-58.5-31.8-174.349.60000113.6F4 L5S2-F4 PolarHBondContact O-N 2.87Å; S2-L5 PolarHBondContact O-N 3.23Å; S2-L5 VanDerWaalsContact O-N 3.13Å
3S90.2Very high92.5Very high30 Ų3047.5 Ų47.521%0.2127%0.272CS..G310 helixtrans-56.3-36.3179.370.30000113M1 W8 E89 R131M1-S3 PolarHBondContact O-N 3.04Å; M1-S3 VanDerWaalsContact O-N 3.16Å; S3-W8 WeakPolarHBondContact O-CZ2 3.43Å; S3-E89 PolarHBondContact OG-O 2.54Å; S3-R131 PolarHBondContact O-NH2 3.13Å
4F93.7Very high92.7Very high0 Ų051.4 Ų51.40%029%0.286CS..G310 helixtrans-81.2-23.9-179.3-72.7-90.4000113.3M1 S2 W8 F42 M49 S90 L92 R107 V109 M114M1-F4 HydrophobicContact CE-CB 4.1Å; M1-F4 HydrophobicContact CE-CD2 3.3Å; M1-F4 HydrophobicContact CE-CE2 3.88Å; M1-F4 HydrophobicContact CE-CG 3.85Å; M1-F4 PolarHBondContact O-N 2.91Å; M1-F4 HydrophobicContact SD-CD2 4.33Å; S2-F4 PolarHBondContact O-N 2.87Å; F4-W8 PolarHBondContact O-NE1 2.8Å; F4-F42 HydrophobicContact CB-CD2 4.45Å; F4-F42 WeakPolarHBondContact O-CB 3.23Å; F4-F42 WeakPolarHBondContact O-CD2 3.34Å; F4-M49 HydrophobicContact CB-CE 3.96Å; F4-S90 VanDerWaalsContact CZ-C 3.48Å; F4-S90 WeakPolarHBondContact CZ-O 3.47Å; F4-L92 HydrophobicContact CD1-CD1 4.14Å; F4-L92 HydrophobicContact CD2-CD1 4.46Å; F4-L92 HydrophobicContact CD2-CG 4.41Å; F4-L92 HydrophobicContact CE1-CD1 4.07Å; F4-L92 HydrophobicContact CE1-CG 4.1Å; F4-L92 HydrophobicContact CE2-CD1 4.38Å; F4-L92 HydrophobicContact CE2-CG 3.9Å; F4-L92 HydrophobicContact CG-CD1 4.33Å; F4-L92 HydrophobicContact CZ-CB 4.23Å; F4-L92 HydrophobicContact CZ-CD1 4.2Å; F4-L92 HydrophobicContact CZ-CG 3.74Å; F4-R107 HydrophobicContact CE1-CB 3.79Å; F4-R107 HydrophobicContact CZ-CB 4.43Å; F4-V109 HydrophobicContact CD1-CG2 3.54Å; F4-V109 HydrophobicContact CD2-CG2 4.26Å; F4-V109 HydrophobicContact CE1-CG2 3.44Å; F4-V109 VanDerWaalsContact CE1-CG2 3.44Å; F4-V109 HydrophobicContact CE2-CG2 4.2Å; F4-V109 HydrophobicContact CG-CG2 3.96Å; F4-V109 HydrophobicContact CZ-CB 4.48Å; F4-V109 HydrophobicContact CZ-CG2 3.79Å; F4-M114 HydrophobicContact CD1-SD 4.22Å; F4-M114 HydrophobicContact CE1-SD 4.28Å
5L94.4Very high92.8Very high57 Ų5754.3 Ų54.330%0.29830%0.301SS..  trans-62.1143.3-173.6-58.9-178.3000111S2 M44 R131S2-L5 PolarHBondContact O-N 3.23Å; S2-L5 VanDerWaalsContact O-N 3.13Å; L5-M44 HydrophobicContact CD2-CB 3.69Å; L5-R131 PolarHBondContact O-NH1 2.79Å
6G95.2Very high92.8Very high32 Ų3252.8 Ų52.833%0.3329%0.29SS..EExtended strand (participates in β ladder)trans107.8-164.7-177.200000113T41 F42G6-T41 WeakPolarHBondContact O-CA 3.38Å; G6-F42 PolarHBondContact N-O 3.25Å; G6-F42 PolarHBondContact O-N 2.82Å
7K97Very high92.8Very high107 Ų10752.7 Ų52.747%0.46529%0.289SS..EExtended strand (participates in β ladder)trans-105.8137.3-171.3-61.4-167174.6-175.50111.1T39 V40 T41 R131 L132K7-T39 HydrophobicContact CB-CG2 4.34Å; K7-V40 CarbonylContact C-O 3.55Å; K7-T41 HydrophobicContact CG-CG2 3.93Å; K7-T41 WeakPolarHBondContact CG-OG1 3.49Å; K7-R131 CarbonylContact O-C 3.6Å; K7-R131 WeakPolarHBondContact O-CA 3.37Å; K7-L132 HydrophobicContact CB-CB 3.97Å; K7-L132 HydrophobicContact CB-CD1 4.17Å; K7-L132 HydrophobicContact CB-CG 4.48Å; K7-L132 PolarHBondContact O-N 2.98Å
8W97.3Very high92.9Very high0 Ų051.6 Ų51.60%029%0.288CS..EExtended strand (participates in β ladder)trans-130.8119.8-176.3-62.289.6000110.1S3 F4 T39 V40 F42 V109 M114 Y129 K130 R131S3-W8 WeakPolarHBondContact O-CZ2 3.43Å; F4-W8 PolarHBondContact O-NE1 2.8Å; W8-T39 CarbonylContact O-C 3.52Å; W8-T39 WeakPolarHBondContact O-CA 3.45Å; W8-V40 WeakPolarHBondContact CB-O 3.17Å; W8-V40 PolarHBondContact N-O 3.43Å; W8-V40 PolarHBondContact O-N 2.88Å; W8-F42 AromaticContact CD1-CD2 3.64Å; W8-F42 AromaticContact NE1-CD2 3.83Å; W8-V109 HydrophobicContact CH2-CG1 3.74Å; W8-V109 HydrophobicContact CH2-CG2 4.09Å; W8-V109 HydrophobicContact CZ2-CG1 4.18Å; W8-V109 HydrophobicContact CZ2-CG2 4.05Å; W8-M114 HydrophobicContact CB-CE 4.18Å; W8-M114 HydrophobicContact CD2-CB 4.06Å; W8-M114 HydrophobicContact CE3-CB 3.56Å; W8-M114 HydrophobicContact CG-CE 4.27Å; W8-M114 HydrophobicContact CH2-CB 4.12Å; W8-M114 HydrophobicContact CZ3-CB 3.6Å; W8-Y129 HydrophobicContact CB-CD1 4.29Å; W8-Y129 HydrophobicContact CB-CG 4.47Å; W8-K130 CarbonylContact C-O 3.58Å; W8-K130 WeakPolarHBondContact CA-O 3.38Å; W8-R131 HydrophobicContact CE3-CB 4.15Å; W8-R131 HydrophobicContact CH2-CB 4.33Å; W8-R131 VanDerWaalsContact CZ2-CZ 3.46Å; W8-R131 HydrophobicContact CZ3-CB 3.96Å
9K96.5Very high93Very high93 Ų9348.9 Ų48.940%0.40427%0.273SS..EExtended strand (participates in β ladder)trans-102.4133.5177.6-173.8172.3-179.91780110.5S11 Y129 K130 L132K9-S11 PolarHBondContact O-N 2.87Å; K9-Y129 CarbonylContact O-C 3.56Å; K9-Y129 VanDerWaalsContact O-CA 3.23Å; K9-Y129 WeakPolarHBondContact O-CA 3.43Å; K9-K130 PolarHBondContact N-O 3.06Å; K9-K130 PolarHBondContact O-N 2.82Å; K9-L132 HydrophobicContact CB-CD1 4.03Å; K9-L132 HydrophobicContact CB-CD2 3.77Å; K9-L132 HydrophobicContact CB-CG 3.84Å; K9-L132 HydrophobicContact CD-CD2 4.11Å
10L95.5Very high93Very high14 Ų1447.1 Ų47.17%0.07326%0.263CS..EExtended strand (participates in β ladder)trans-57.3126.1173.9-174.383.2000109.7E12 T37 P38 R127 Y129L10-E12 WeakPolarHBondContact CD1-O 3.19Å; L10-T37 HydrophobicContact CD2-CG2 4.43Å; L10-P38 HydrophobicContact CB-CG 4.29Å; L10-P38 PolarHBondContact N-O 2.82Å; L10-R127 HydrophobicContact CD1-CB 3.73Å; L10-R127 HydrophobicContact CD1-CG 4.32Å; L10-Y129 VanDerWaalsContact CA-CD1 3.48Å; L10-Y129 HydrophobicContact CB-CD1 4Å; L10-Y129 HydrophobicContact CB-CE1 3.75Å; L10-Y129 HydrophobicContact CD1-CD1 4.36Å; L10-Y129 HydrophobicContact CD1-CD2 4.17Å; L10-Y129 HydrophobicContact CD1-CE1 3.91Å; L10-Y129 HydrophobicContact CD1-CE2 3.73Å; L10-Y129 HydrophobicContact CD1-CG 4.45Å; L10-Y129 HydrophobicContact CG-CE1 4.49Å
11S94.5Very high93Very high51 Ų5147.5 Ų47.536%0.35727%0.269SS..EExtended strand (participates in β ladder)trans-104.4-40.2173.660.10000112.1K9 N128K9-S11 PolarHBondContact O-N 2.87Å; S11-N128 PolarHBondContact N-O 2.88Å; S11-N128 PolarHBondContact OG-O 3.34Å
12E94.1Very high93.7Very high93 Ų9351.4 Ų51.444%0.43529%0.286SS..EExtended strand (participates in β ladder)trans-144.7150.2-173-61.1166.4-177.200110.9L10 R127 N128L10-E12 WeakPolarHBondContact CD1-O 3.19Å; E12-R127 CarbonylContact O-C 3.58Å; E12-R127 WeakPolarHBondContact O-CA 3.47Å; E12-N128 HydrophobicContact CB-CB 4.19Å; E12-N128 PolarHBondContact N-O 3.32Å; E12-N128 PolarHBondContact O-N 3.17Å; E12-N128 PolarHBondContact OE2-ND2 2.78Å
13S93.6Very high94.1Very high44 Ų4448.3 Ų48.331%0.30826%0.262SS..EExtended strand (participates in β ladder)trans-146.4127.8-179.1-171.90000110F16 I126S13-F16 VanDerWaalsContact OG-CB 3.31Å; S13-F16 WeakPolarHBondContact OG-CB 3.44Å; S13-I126 CarbonylContact C-O 3.51Å; S13-I126 WeakPolarHBondContact CA-O 3.34Å
14H95.1Very high94Very high102 Ų10250 Ų5047%0.47229%0.285SS..EExtended strand (participates in β ladder)trans-126.5132.5-178.1-57.2-76.5000110.1F16 A125 I126H14-F16 PolarHBondContact O-N 3.12Å; H14-F16 VanDerWaalsContact O-N 3.1Å; H14-A125 VanDerWaalsContact O-CA 3.3Å; H14-A125 WeakPolarHBondContact O-CA 3.49Å; H14-A125 WeakPolarHBondContact O-CB 3.43Å; H14-I126 PolarHBondContact N-O 2.87Å; H14-I126 PolarHBondContact O-N 3.05Å
15N94.8Very high93.8Very high95 Ų9550.6 Ų50.651%0.50829%0.288SS..SBendtrans58.917.1177.3-155.735.8000115.8D17 A18 V19 T124N15-D17 VanDerWaalsContact C-N 3.34Å; N15-D17 PolarHBondContact O-N 2.89Å; N15-A18 PolarHBondContact O-N 2.81Å; N15-A18 WeakPolarHBondContact OD1-CB 3.41Å; N15-V19 PolarHBondContact O-N 2.82Å; N15-T124 PolarHBondContact ND2-O 2.99Å
16F93Very high93.6Very high29 Ų2950.9 Ų50.913%0.12730%0.295CS..Hα-helixtrans-67.3-31.6-176.9-170.2-121.2000113.2S13 H14 A18 V19 M20 A125 R127S13-F16 VanDerWaalsContact OG-CB 3.31Å; S13-F16 WeakPolarHBondContact OG-CB 3.44Å; H14-F16 PolarHBondContact O-N 3.12Å; H14-F16 VanDerWaalsContact O-N 3.1Å; F16-A18 VanDerWaalsContact C-N 3.31Å; F16-A18 PolarHBondContact O-N 2.98Å; F16-V19 PolarHBondContact O-N 2.82Å; F16-M20 HydrophobicContact CD1-CE 3.44Å; F16-M20 VanDerWaalsContact CD1-CE 3.44Å; F16-M20 HydrophobicContact CD1-CG 4.24Å; F16-M20 HydrophobicContact CD1-SD 3.87Å; F16-M20 HydrophobicContact CE1-CE 3.65Å; F16-M20 HydrophobicContact CE1-CG 3.87Å; F16-M20 HydrophobicContact CE1-SD 3.4Å; F16-M20 WeakPolarHBondContact CE1-SD 3.4Å; F16-M20 HydrophobicContact CE2-CG 4.3Å; F16-M20 HydrophobicContact CG-CE 4.24Å; F16-M20 HydrophobicContact CZ-CG 3.89Å; F16-M20 HydrophobicContact CZ-SD 3.95Å; F16-M20 WeakPolarHBondContact O-CG 3.41Å; F16-M20 PolarHBondContact O-N 3.18Å; F16-A125 HydrophobicContact CB-CB 4.28Å; F16-A125 HydrophobicContact CD2-CB 4.2Å; F16-R127 HydrophobicContact CD2-CG 4.34Å; F16-R127 VanDerWaalsContact CE1-NH1 3.3Å
17D93Very high93.3Very high52 Ų5257.7 Ų57.728%0.27831%0.311SS..Hα-helixtrans-60-40.4173.9-167.472000112.3N15 M20 S21 R30 N34N15-D17 VanDerWaalsContact C-N 3.34Å; N15-D17 PolarHBondContact O-N 2.89Å; D17-M20 PolarHBondContact O-N 3.16Å; D17-S21 VanDerWaalsContact O-CB 3.3Å; D17-S21 WeakPolarHBondContact O-CB 3.32Å; D17-S21 PolarHBondContact O-N 2.56Å; D17-R30 WeakPolarHBondContact OD1-CB 3.46Å; D17-R30 WeakPolarHBondContact OD1-CD 3.36Å; D17-R30 IonicContact OD1-CZ 3.93Å; D17-R30 IonicContact OD1-NE 3.42Å; D17-R30 PolarHBondContact OD1-NE 2.85Å; D17-R30 IonicContact OD1-NH2 3.62Å; D17-R30 IonicContact OD2-CZ 3.16Å; D17-R30 IonicContact OD2-NE 3.26Å; D17-R30 PolarHBondContact OD2-NE 2.85Å; D17-R30 IonicContact OD2-NH2 2.79Å; D17-R30 PolarHBondContact OD2-NH2 2.9Å; D17-R30 VanDerWaalsContact OD2-NH2 3.16Å; D17-N34 PolarHBondContact OD1-ND2 3.18Å; D17-N34 VanDerWaalsContact OD1-ND2 3.12Å
18A94.7Very high92.9Very high32 Ų3255.3 Ų55.326%0.26431%0.311SS..Hα-helixtrans-65-42.6179.500000111.5N15 F16 S21 K22 V123N15-A18 PolarHBondContact O-N 2.81Å; N15-A18 WeakPolarHBondContact OD1-CB 3.41Å; F16-A18 VanDerWaalsContact C-N 3.31Å; F16-A18 PolarHBondContact O-N 2.98Å; A18-S21 PolarHBondContact O-N 3.14Å; A18-K22 WeakPolarHBondContact O-CB 3.08Å; A18-K22 PolarHBondContact O-N 3.25Å; A18-V123 HydrophobicContact CB-CG1 3.69Å
19V94.6Very high92.4Very high1 Ų158.2 Ų58.21%0.00633%0.329CS..Hα-helixtrans-62.2-49174.2166.70000110.8N15 F16 S21 K22 L23 V118 V120 V123 A125N15-V19 PolarHBondContact O-N 2.82Å; F16-V19 PolarHBondContact O-N 2.82Å; V19-S21 VanDerWaalsContact C-N 3.27Å; V19-S21 PolarHBondContact O-N 2.66Å; V19-K22 WeakPolarHBondContact O-CB 3.22Å; V19-K22 PolarHBondContact O-N 3.12Å; V19-K22 VanDerWaalsContact O-N 3.17Å; V19-L23 HydrophobicContact CG1-CD1 3.98Å; V19-L23 WeakPolarHBondContact O-CG 3.35Å; V19-L23 PolarHBondContact O-N 2.77Å; V19-V118 HydrophobicContact CG1-CG1 3.84Å; V19-V120 HydrophobicContact CG1-CG2 3.84Å; V19-V123 HydrophobicContact CG2-CB 4.45Å; V19-V123 HydrophobicContact CG2-CG1 3.77Å; V19-A125 HydrophobicContact CB-CB 4.14Å; V19-A125 HydrophobicContact CG2-CB 3.48Å; V19-A125 VanDerWaalsContact CG2-CB 3.48Å
20M92.4Very high92Very high13 Ų1355.6 Ų55.66%0.06432%0.316CS..Hα-helixtrans-60.4-38.1176.9-73.6-170.5-6900111.8F16 D17 L23 G24 V25 R30 N34F16-M20 HydrophobicContact CD1-CE 3.44Å; F16-M20 VanDerWaalsContact CD1-CE 3.44Å; F16-M20 HydrophobicContact CD1-CG 4.24Å; F16-M20 HydrophobicContact CD1-SD 3.87Å; F16-M20 HydrophobicContact CE1-CE 3.65Å; F16-M20 HydrophobicContact CE1-CG 3.87Å; F16-M20 HydrophobicContact CE1-SD 3.4Å; F16-M20 WeakPolarHBondContact CE1-SD 3.4Å; F16-M20 HydrophobicContact CE2-CG 4.3Å; F16-M20 HydrophobicContact CG-CE 4.24Å; F16-M20 HydrophobicContact CZ-CG 3.89Å; F16-M20 HydrophobicContact CZ-SD 3.95Å; F16-M20 WeakPolarHBondContact O-CG 3.41Å; F16-M20 PolarHBondContact O-N 3.18Å; D17-M20 PolarHBondContact O-N 3.16Å; M20-L23 PolarHBondContact O-N 2.86Å; M20-G24 PolarHBondContact O-N 2.76Å; M20-V25 HydrophobicContact CB-CB 4.06Å; M20-V25 HydrophobicContact CB-CG2 4.18Å; M20-V25 VanDerWaalsContact O-CB 3.23Å; M20-V25 WeakPolarHBondContact O-CB 3.5Å; M20-V25 WeakPolarHBondContact O-CG2 3.33Å; M20-V25 PolarHBondContact O-N 2.63Å; M20-R30 HydrophobicContact CB-CG 3.78Å; M20-R30 HydrophobicContact CE-CB 3.94Å; M20-R30 HydrophobicContact CE-CG 4.3Å; M20-R30 HydrophobicContact SD-CB 4.37Å; M20-R30 HydrophobicContact SD-CG 4.32Å; M20-N34 WeakPolarHBondContact CE-OD1 3.32Å
21S93.2Very high91.7Very high56 Ų5659 Ų5939%0.39233%0.332SS..Hα-helixtrans-64.3-43.5175.2-165.90000111.9D17 A18 V19 L23 G24 R30D17-S21 VanDerWaalsContact O-CB 3.3Å; D17-S21 WeakPolarHBondContact O-CB 3.32Å; D17-S21 PolarHBondContact O-N 2.56Å; A18-S21 PolarHBondContact O-N 3.14Å; V19-S21 VanDerWaalsContact C-N 3.27Å; V19-S21 PolarHBondContact O-N 2.66Å; S21-L23 VanDerWaalsContact C-N 3.28Å; S21-L23 PolarHBondContact O-N 2.75Å; S21-G24 PolarHBondContact O-N 2.87Å; S21-R30 PolarHBondContact OG-NH1 2.83Å
22K92.7Very high91.3Very high93 Ų9360 Ų6040%0.40433%0.332SS..Hα-helixtrans-61.8-37.3176.6-173.772.5178.1-149.30111.8A18 V19 G24 V120 D122 V123A18-K22 WeakPolarHBondContact O-CB 3.08Å; A18-K22 PolarHBondContact O-N 3.25Å; V19-K22 WeakPolarHBondContact O-CB 3.22Å; V19-K22 PolarHBondContact O-N 3.12Å; V19-K22 VanDerWaalsContact O-N 3.17Å; K22-G24 PolarHBondContact O-N 2.8Å; K22-V120 HydrophobicContact CB-CG1 4.47Å; K22-V120 HydrophobicContact CG-CB 4.27Å; K22-V120 HydrophobicContact CG-CG1 3.77Å; K22-D122 IonicContact NZ-OD1 2.8Å; K22-D122 PolarHBondContact NZ-OD1 3.02Å; K22-V123 HydrophobicContact CB-CG2 4.31Å; K22-V123 HydrophobicContact CD-CG2 4.22Å; K22-V123 HydrophobicContact CG-CG2 4.27Å
23L91.5Very high90.8Very high21 Ų2156.2 Ų56.211%0.1132%0.318CS..THydrogen-bonded Turntrans-71.8-5.4175.1-68.8171.2000113.9V19 M20 S21 V25 N101 V120V19-L23 HydrophobicContact CG1-CD1 3.98Å; V19-L23 WeakPolarHBondContact O-CG 3.35Å; V19-L23 PolarHBondContact O-N 2.77Å; M20-L23 PolarHBondContact O-N 2.86Å; S21-L23 VanDerWaalsContact C-N 3.28Å; S21-L23 PolarHBondContact O-N 2.75Å; L23-V25 HydrophobicContact CB-CG2 4.14Å; L23-N101 HydrophobicContact CD2-CB 4.08Å; L23-V120 HydrophobicContact CD1-CG2 4.24Å; L23-V120 HydrophobicContact CD2-CB 4.46Å; L23-V120 HydrophobicContact CD2-CG1 3.79Å; L23-V120 HydrophobicContact CD2-CG2 3.85Å; L23-V120 HydrophobicContact CG-CG1 4.31Å; L23-V120 HydrophobicContact CG-CG2 4.02Å
24G88.1Confident90.4Very high66 Ų6657.2 Ų57.268%0.6832%0.321SS*.THydrogen-bonded Turntrans7819-178.900000114M20 S21 K22 S26M20-G24 PolarHBondContact O-N 2.76Å; S21-G24 PolarHBondContact O-N 2.87Å; K22-G24 PolarHBondContact O-N 2.8Å; G24-S26 PolarHBondContact O-N 3.04Å
25V89.4Confident90Very high12 Ų1257.4 Ų57.47%0.07333%0.329CS..  trans-67.5131.6176.6-179.10000109.6M20 L23 T29 R30 D76M20-V25 HydrophobicContact CB-CB 4.06Å; M20-V25 HydrophobicContact CB-CG2 4.18Å; M20-V25 VanDerWaalsContact O-CB 3.23Å; M20-V25 WeakPolarHBondContact O-CB 3.5Å; M20-V25 WeakPolarHBondContact O-CG2 3.33Å; M20-V25 PolarHBondContact O-N 2.63Å; L23-V25 HydrophobicContact CB-CG2 4.14Å; V25-T29 HydrophobicContact CG1-CG2 3.56Å; V25-R30 HydrophobicContact CB-CG 3.99Å; V25-R30 HydrophobicContact CG1-CG 3.78Å; V25-D76 HydrophobicContact CG1-CB 4.47Å; V25-D76 HydrophobicContact CG2-CB 3.84Å
26S89.5Confident89.6Confident63 Ų6354.1 Ų54.144%0.44131%0.312SS..  trans-58.8145.8-178.686.20000111.7G24 A28 T29 R30G24-S26 PolarHBondContact O-N 3.04Å; S26-A28 VanDerWaalsContact C-N 3.26Å; S26-A28 PolarHBondContact O-N 3.48Å; S26-T29 PolarHBondContact O-N 2.71Å; S26-T29 PolarHBondContact OG-N 3.11Å; S26-T29 PolarHBondContact OG-OG1 2.86Å; S26-R30 WeakPolarHBondContact O-CG 3.45Å; S26-R30 PolarHBondContact O-N 3.48Å
27W88.8Confident89.4Confident174 Ų17456.4 Ų56.466%0.65933%0.329SS*.Hα-helixtrans-52.5-43-178.7-178.883.9000112.9T29 R30 Q31W27-T29 PolarHBondContact O-N 2.8Å; W27-R30 PolarHBondContact O-N 2.98Å; W27-Q31 HydrophobicContact CD2-CG 4.16Å; W27-Q31 HydrophobicContact CE3-CG 4.33Å; W27-Q31 HydrophobicContact CH2-CG 4.1Å; W27-Q31 HydrophobicContact CZ2-CG 3.9Å; W27-Q31 HydrophobicContact CZ3-CG 4.31Å; W27-Q31 WeakPolarHBondContact O-CG 3.19Å; W27-Q31 PolarHBondContact O-N 3.15Å
28A88.8Confident89.4Confident57 Ų5754.3 Ų54.347%0.47132%0.318SS..Hα-helixtrans-61.4-45.2177.100000112.4S26 R30 Q31 I32S26-A28 VanDerWaalsContact C-N 3.26Å; S26-A28 PolarHBondContact O-N 3.48Å; A28-R30 VanDerWaalsContact C-N 3.29Å; A28-R30 PolarHBondContact O-N 3.23Å; A28-Q31 PolarHBondContact O-N 3.09Å; A28-I32 PolarHBondContact O-N 3.22Å
29T86.4Confident89.4Confident62 Ų6254 Ų5438%0.3831%0.313SS..Hα-helixtrans-64.3-35176-51.40000111.6V25 S26 W27 I32 G33V25-T29 HydrophobicContact CG1-CG2 3.56Å; S26-T29 PolarHBondContact O-N 2.71Å; S26-T29 PolarHBondContact OG-N 3.11Å; S26-T29 PolarHBondContact OG-OG1 2.86Å; W27-T29 PolarHBondContact O-N 2.8Å; T29-I32 PolarHBondContact O-N 2.75Å; T29-G33 PolarHBondContact O-N 2.92Å
30R88.4Confident89.4Confident37 Ų3754.3 Ų54.314%0.1432%0.315CS..Hα-helixtrans-67-40.6175.8-58.3-158-50.1-128.218.9112.8D17 M20 S21 V25 S26 W27 A28 I32 G33 N34D17-R30 WeakPolarHBondContact OD1-CB 3.46Å; D17-R30 WeakPolarHBondContact OD1-CD 3.36Å; D17-R30 IonicContact OD1-CZ 3.93Å; D17-R30 IonicContact OD1-NE 3.42Å; D17-R30 PolarHBondContact OD1-NE 2.85Å; D17-R30 IonicContact OD1-NH2 3.62Å; D17-R30 IonicContact OD2-CZ 3.16Å; D17-R30 IonicContact OD2-NE 3.26Å; D17-R30 PolarHBondContact OD2-NE 2.85Å; D17-R30 IonicContact OD2-NH2 2.79Å; D17-R30 PolarHBondContact OD2-NH2 2.9Å; D17-R30 VanDerWaalsContact OD2-NH2 3.16Å; M20-R30 HydrophobicContact CB-CG 3.78Å; M20-R30 HydrophobicContact CE-CB 3.94Å; M20-R30 HydrophobicContact CE-CG 4.3Å; M20-R30 HydrophobicContact SD-CB 4.37Å; M20-R30 HydrophobicContact SD-CG 4.32Å; S21-R30 PolarHBondContact OG-NH1 2.83Å; V25-R30 HydrophobicContact CB-CG 3.99Å; V25-R30 HydrophobicContact CG1-CG 3.78Å; S26-R30 WeakPolarHBondContact O-CG 3.45Å; S26-R30 PolarHBondContact O-N 3.48Å; W27-R30 PolarHBondContact O-N 2.98Å; A28-R30 VanDerWaalsContact C-N 3.29Å; A28-R30 PolarHBondContact O-N 3.23Å; R30-I32 VanDerWaalsContact C-N 3.3Å; R30-I32 PolarHBondContact O-N 2.85Å; R30-G33 PolarHBondContact O-N 3.11Å; R30-N34 WeakPolarHBondContact O-CB 3.22Å; R30-N34 PolarHBondContact O-N 3.04Å; R30-N34 PolarHBondContact O-ND2 3.33Å
31Q89.1Confident89.6Confident85 Ų8554.4 Ų54.440%0.39732%0.316SS..Hα-helixtrans-59.1-43.8175.4-69.5-59.7-54.400111.3W27 A28 T35W27-Q31 HydrophobicContact CD2-CG 4.16Å; W27-Q31 HydrophobicContact CE3-CG 4.33Å; W27-Q31 HydrophobicContact CH2-CG 4.1Å; W27-Q31 HydrophobicContact CZ2-CG 3.9Å; W27-Q31 HydrophobicContact CZ3-CG 4.31Å; W27-Q31 WeakPolarHBondContact O-CG 3.19Å; W27-Q31 PolarHBondContact O-N 3.15Å; A28-Q31 PolarHBondContact O-N 3.09Å; Q31-T35 WeakPolarHBondContact O-CG2 3.49Å; Q31-T35 PolarHBondContact O-N 3.48Å; Q31-T35 PolarHBondContact O-OG1 2.85Å; Q31-T35 VanDerWaalsContact O-OG1 3.06Å
32I86.8Confident89.8Confident72 Ų7252 Ų5237%0.36930%0.298SS..Hα-helixtrans-65.5-46.8173.6-61.5169000110.1A28 T29 R30 N34 T35 V36 F57A28-I32 PolarHBondContact O-N 3.22Å; T29-I32 PolarHBondContact O-N 2.75Å; R30-I32 VanDerWaalsContact C-N 3.3Å; R30-I32 PolarHBondContact O-N 2.85Å; I32-N34 VanDerWaalsContact C-N 3.28Å; I32-N34 PolarHBondContact O-N 2.94Å; I32-T35 PolarHBondContact O-N 2.73Å; I32-T35 VanDerWaalsContact O-N 3.08Å; I32-T35 PolarHBondContact O-OG1 2.92Å; I32-V36 HydrophobicContact CG2-CG1 4.12Å; I32-V36 WeakPolarHBondContact O-CG1 3.46Å; I32-V36 PolarHBondContact O-N 2.96Å; I32-F57 HydrophobicContact CG2-CG 4.41Å
33G83.8Confident89.9Confident14 Ų1451 Ų5114%0.14430%0.3CS..Hα-helixtrans-58.7-33.9-179.100000114.7T29 R30 V36T29-G33 PolarHBondContact O-N 2.92Å; R30-G33 PolarHBondContact O-N 3.11Å; G33-V36 WeakPolarHBondContact O-CG2 3.39Å
34N84Confident90.1Very high66 Ų6654 Ų5435%0.35332%0.315SS..Hα-helixtrans-79.7-21.5177.6-73-42.6000113.4D17 M20 R30 I32D17-N34 PolarHBondContact OD1-ND2 3.18Å; D17-N34 VanDerWaalsContact OD1-ND2 3.12Å; M20-N34 WeakPolarHBondContact CE-OD1 3.32Å; R30-N34 WeakPolarHBondContact O-CB 3.22Å; R30-N34 PolarHBondContact O-N 3.04Å; R30-N34 PolarHBondContact O-ND2 3.33Å; I32-N34 VanDerWaalsContact C-N 3.28Å; I32-N34 PolarHBondContact O-N 2.94Å
35T85.8Confident90.3Very high106 Ų10657.1 Ų57.165%0.6532%0.316SS*.Hα-helixtrans-93.9-23.7-179.251.70000112.8Q31 I32Q31-T35 WeakPolarHBondContact O-CG2 3.49Å; Q31-T35 PolarHBondContact O-N 3.48Å; Q31-T35 PolarHBondContact O-OG1 2.85Å; Q31-T35 VanDerWaalsContact O-OG1 3.06Å; I32-T35 PolarHBondContact O-N 2.73Å; I32-T35 VanDerWaalsContact O-N 3.08Å; I32-T35 PolarHBondContact O-OG1 2.92Å
36V87.6Confident90.4Very high25 Ų2559.8 Ų59.815%0.15235%0.346CS..  trans-74136.3177.8-65.40000112.3I32 G33 P38I32-V36 HydrophobicContact CG2-CG1 4.12Å; I32-V36 WeakPolarHBondContact O-CG1 3.46Å; I32-V36 PolarHBondContact O-N 2.96Å; G33-V36 WeakPolarHBondContact O-CG2 3.39Å; V36-P38 WeakPolarHBondContact O-CD 3.23Å
37T89.6Confident90.4Very high77 Ų7761 Ų6147%0.47235%0.348SS..  trans-108.580.8172.446.90000109.4L10L10-T37 HydrophobicContact CD2-CG2 4.43Å
38P91.8Very high90.7Very high8 Ų857.4 Ų57.45%0.05234%0.337CS..  trans-63.5149.5-177.228-35.4000111.5L10 V36 T53 E54 Y129L10-P38 HydrophobicContact CB-CG 4.29Å; L10-P38 PolarHBondContact N-O 2.82Å; V36-P38 WeakPolarHBondContact O-CD 3.23Å; P38-T53 HydrophobicContact CB-CG2 4.07Å; P38-E54 CarbonylContact C-O 3.59Å; P38-E54 WeakPolarHBondContact CA-O 3.44Å; P38-Y129 HydrophobicContact CG-CE1 4.33Å
39T95Very high91Very high26 Ų2654.8 Ų54.816%0.1631%0.314CS..EExtended strand (participates in β ladder)trans-104.9127.1166.5-590000108.5K7 W8 T53 E54 L132K7-T39 HydrophobicContact CB-CG2 4.34Å; W8-T39 CarbonylContact O-C 3.52Å; W8-T39 WeakPolarHBondContact O-CA 3.45Å; T39-T53 CarbonylContact O-C 3.58Å; T39-T53 WeakPolarHBondContact O-CA 3.36Å; T39-E54 PolarHBondContact N-O 2.55Å; T39-E54 PolarHBondContact O-N 2.85Å; T39-L132 HydrophobicContact CG2-CD1 3.73Å
40V95.5Very high91.4Very high8 Ų853.3 Ų53.35%0.04831%0.306CS..EExtended strand (participates in β ladder)trans-107.7120.6175.8-174.40000108.3K7 W8 F42 M51 L52 T53 Y129K7-V40 CarbonylContact C-O 3.55Å; W8-V40 WeakPolarHBondContact CB-O 3.17Å; W8-V40 PolarHBondContact N-O 3.43Å; W8-V40 PolarHBondContact O-N 2.88Å; V40-F42 HydrophobicContact CB-CE2 4.36Å; V40-F42 HydrophobicContact CG1-CD1 4.5Å; V40-F42 HydrophobicContact CG1-CD2 4.11Å; V40-F42 HydrophobicContact CG1-CE1 4.04Å; V40-F42 HydrophobicContact CG1-CE2 3.56Å; V40-F42 HydrophobicContact CG1-CZ 3.54Å; V40-M51 HydrophobicContact CG1-CG 3.61Å; V40-M51 HydrophobicContact CG1-SD 4.12Å; V40-L52 CarbonylContact C-O 3.59Å; V40-L52 WeakPolarHBondContact CA-O 3.38Å; V40-T53 HydrophobicContact CG2-CG2 4.31Å; V40-Y129 HydrophobicContact CG2-CE1 3.91Å
41T96.6Very high91.7Very high15 Ų1552 Ų529%0.09230%0.301CS..EExtended strand (participates in β ladder)trans-104.8122.9174.4-54.80000108.9G6 K7 T43 L52G6-T41 WeakPolarHBondContact O-CA 3.38Å; K7-T41 HydrophobicContact CG-CG2 3.93Å; K7-T41 WeakPolarHBondContact CG-OG1 3.49Å; T41-T43 HydrophobicContact CG2-CG2 4.25Å; T41-L52 PolarHBondContact N-O 3.37Å; T41-L52 PolarHBondContact O-N 3.07Å
42F96.2Very high92Very high4 Ų450.6 Ų50.62%0.01830%0.296CS..EExtended strand (participates in β ladder)trans-105.2123.7174-69.7-68.8000110F4 G6 W8 V40 M49 T50 M51 M114F4-F42 HydrophobicContact CB-CD2 4.45Å; F4-F42 WeakPolarHBondContact O-CB 3.23Å; F4-F42 WeakPolarHBondContact O-CD2 3.34Å; G6-F42 PolarHBondContact N-O 3.25Å; G6-F42 PolarHBondContact O-N 2.82Å; W8-F42 AromaticContact CD1-CD2 3.64Å; W8-F42 AromaticContact NE1-CD2 3.83Å; V40-F42 HydrophobicContact CB-CE2 4.36Å; V40-F42 HydrophobicContact CG1-CD1 4.5Å; V40-F42 HydrophobicContact CG1-CD2 4.11Å; V40-F42 HydrophobicContact CG1-CE1 4.04Å; V40-F42 HydrophobicContact CG1-CE2 3.56Å; V40-F42 HydrophobicContact CG1-CZ 3.54Å; F42-M49 HydrophobicContact CB-CE 3.69Å; F42-M49 HydrophobicContact CD1-CE 3.17Å; F42-M49 HydrophobicContact CD1-SD 4.32Å; F42-M49 HydrophobicContact CD2-CE 4.49Å; F42-M49 HydrophobicContact CE1-CE 3.85Å; F42-M49 HydrophobicContact CG-CE 3.54Å; F42-T50 WeakPolarHBondContact CA-O 3.34Å; F42-M51 HydrophobicContact CD1-CB 3.98Å; F42-M51 HydrophobicContact CD1-CG 4.01Å; F42-M51 HydrophobicContact CE1-CB 3.78Å; F42-M51 HydrophobicContact CE1-CG 3.46Å; F42-M51 VanDerWaalsContact CE1-CG 3.46Å; F42-M51 HydrophobicContact CE1-SD 3.62Å; F42-M51 HydrophobicContact CZ-CG 4.09Å; F42-M51 HydrophobicContact CZ-SD 3.93Å; F42-M114 HydrophobicContact CE2-CE 4.29Å; F42-M114 HydrophobicContact CE2-SD 3.92Å
43T96.1Very high92.3Very high73 Ų7348.8 Ų48.845%0.44829%0.289SS..EExtended strand (participates in β ladder)trans-123.3157170.461.40000109.7T41 M49 T50T41-T43 HydrophobicContact CG2-CG2 4.25Å; T43-M49 CarbonylContact O-C 3.53Å; T43-M49 WeakPolarHBondContact O-CA 3.3Å; T43-T50 PolarHBondContact N-O 3.06Å; T43-T50 PolarHBondContact O-N 2.8Å; T43-T50 WeakPolarHBondContact OG1-CB 3.38Å
44M93.8Very high92.7Very high84 Ų8451.3 Ų51.341%0.41430%0.296SS..EExtended strand (participates in β ladder)trans-137.5131.9180-170.1173.174.100108.9M1 L5 K48M1-M44 HydrophobicContact CB-CE 4.26Å; M1-M44 HydrophobicContact CB-SD 3.7Å; M1-M44 HydrophobicContact CG-SD 4.22Å; L5-M44 HydrophobicContact CD2-CB 3.69Å; M44-K48 CarbonylContact C-O 3.53Å; M44-K48 VanDerWaalsContact CA-O 3.32Å; M44-K48 WeakPolarHBondContact CA-O 3.33Å
45D93.5Very high92.7Very high131 Ų13149.6 Ų49.670%0.70129%0.29SS*.EExtended strand (participates in β ladder)trans-129.1107.4176.6-179.321.8000108.2D47 K48D45-D47 PolarHBondContact O-N 3.06Å; D45-D47 VanDerWaalsContact O-N 3.12Å; D45-K48 PolarHBondContact N-O 3.08Å; D45-K48 PolarHBondContact O-N 2.9Å
46G91.4Very high92.4Very high68 Ų6851.5 Ų51.570%0.70130%0.301SS*.THydrogen-bonded Turntrans56.1-115.1-171.300000112.4
47D90.5Very high91.9Very high90 Ų9057.5 Ų57.548%0.48133%0.326SS..THydrogen-bonded Turntrans-94.20.6-179.568.4-17.3000114D45 K65D45-D47 PolarHBondContact O-N 3.06Å; D45-D47 VanDerWaalsContact O-N 3.12Å; D47-K65 IonicContact OD1-NZ 2.66Å; D47-K65 WeakPolarHBondContact OD2-CE 3.27Å; D47-K65 IonicContact OD2-NZ 3.81Å; D47-K65 PolarHBondContact OD2-NZ 2.82Å
48K93.8Very high91.4Very high98 Ų9857.2 Ų57.243%0.42632%0.318SS..EExtended strand (participates in β ladder)trans-104.9132.6-178.5-66.4175.8-174.2177.20111.3M44 D45 T63 F64 K65M44-K48 CarbonylContact C-O 3.53Å; M44-K48 VanDerWaalsContact CA-O 3.32Å; M44-K48 WeakPolarHBondContact CA-O 3.33Å; D45-K48 PolarHBondContact N-O 3.08Å; D45-K48 PolarHBondContact O-N 2.9Å; K48-T63 HydrophobicContact CB-CG2 3.99Å; K48-T63 HydrophobicContact CD-CG2 4.33Å; K48-F64 WeakPolarHBondContact CA-O 3.45Å; K48-K65 HydrophobicContact CG-CG 3.8Å
49M94.9Very high91.2Very high1 Ų161.4 Ų61.41%0.00534%0.34CS..EExtended strand (participates in β ladder)trans-105.5133.8171.3-170.5177.8-166.700109.3M1 F4 F42 T43 T63 F64 F66 L92M1-M49 HydrophobicContact CE-CE 4.02Å; M1-M49 HydrophobicContact CE-SD 4.13Å; F4-M49 HydrophobicContact CB-CE 3.96Å; F42-M49 HydrophobicContact CB-CE 3.69Å; F42-M49 HydrophobicContact CD1-CE 3.17Å; F42-M49 HydrophobicContact CD1-SD 4.32Å; F42-M49 HydrophobicContact CD2-CE 4.49Å; F42-M49 HydrophobicContact CE1-CE 3.85Å; F42-M49 HydrophobicContact CG-CE 3.54Å; T43-M49 CarbonylContact O-C 3.53Å; T43-M49 WeakPolarHBondContact O-CA 3.3Å; M49-T63 WeakPolarHBondContact O-CA 3.42Å; M49-F64 HydrophobicContact CB-CD2 4.4Å; M49-F64 HydrophobicContact CB-CE2 3.79Å; M49-F64 HydrophobicContact CB-CZ 3.88Å; M49-F64 HydrophobicContact CG-CE2 4.31Å; M49-F64 HydrophobicContact CG-CZ 3.96Å; M49-F64 PolarHBondContact N-O 2.87Å; M49-F64 PolarHBondContact O-N 2.64Å; M49-F64 HydrophobicContact SD-CE2 4.11Å; M49-F64 HydrophobicContact SD-CZ 3.8Å; M49-F66 HydrophobicContact CB-CE2 4.41Å; M49-F66 HydrophobicContact CB-CZ 4Å; M49-F66 HydrophobicContact CG-CZ 4.42Å; M49-F66 HydrophobicContact SD-CE1 3.95Å; M49-F66 HydrophobicContact SD-CZ 3.62Å; M49-L92 HydrophobicContact CE-CD1 4.05Å; M49-L92 HydrophobicContact SD-CD1 3.98Å
50T96Very high91Very high32 Ų3262.3 Ų62.320%0.19634%0.344CS..EExtended strand (participates in β ladder)trans-109.2127.8172.2-58.70000109.4F42 T43 C62 T63F42-T50 WeakPolarHBondContact CA-O 3.34Å; T43-T50 PolarHBondContact N-O 3.06Å; T43-T50 PolarHBondContact O-N 2.8Å; T43-T50 WeakPolarHBondContact OG1-CB 3.38Å; T50-C62 CarbonylContact C-O 3.58Å; T50-C62 WeakPolarHBondContact CA-O 3.3Å; T50-T63 WeakPolarHBondContact CG2-OG1 3.38Å; T50-T63 WeakPolarHBondContact OG1-CG2 3.33Å; T50-T63 PolarHBondContact OG1-OG1 2.79Å
51M94.8Very high90.8Very high10 Ų1066.2 Ų66.25%0.04937%0.371CS..EExtended strand (participates in β ladder)trans-109.3111.4172.3-177.6176.466.400108.6V40 F42 S61 C62 F64V40-M51 HydrophobicContact CG1-CG 3.61Å; V40-M51 HydrophobicContact CG1-SD 4.12Å; F42-M51 HydrophobicContact CD1-CB 3.98Å; F42-M51 HydrophobicContact CD1-CG 4.01Å; F42-M51 HydrophobicContact CE1-CB 3.78Å; F42-M51 HydrophobicContact CE1-CG 3.46Å; F42-M51 VanDerWaalsContact CE1-CG 3.46Å; F42-M51 HydrophobicContact CE1-SD 3.62Å; F42-M51 HydrophobicContact CZ-CG 4.09Å; F42-M51 HydrophobicContact CZ-SD 3.93Å; M51-S61 WeakPolarHBondContact O-CA 3.46Å; M51-C62 VanDerWaalsContact CE-SG 3.58Å; M51-C62 PolarHBondContact N-O 3.39Å; M51-C62 PolarHBondContact O-N 3.18Å; M51-F64 HydrophobicContact CB-CE1 4.21Å
52L94.7Very high90.6Very high54 Ų5466.5 Ų66.528%0.28337%0.373SS..EExtended strand (participates in β ladder)trans-103.2110.8173.8171.165.2000108.6V40 T41 E54 L60V40-L52 CarbonylContact C-O 3.59Å; V40-L52 WeakPolarHBondContact CA-O 3.38Å; T41-L52 PolarHBondContact N-O 3.37Å; T41-L52 PolarHBondContact O-N 3.07Å; L52-E54 HydrophobicContact CD1-CG 4.01Å; L52-E54 HydrophobicContact CD2-CG 4.12Å; L52-E54 HydrophobicContact CG-CG 3.81Å; L52-L60 CarbonylContact C-O 3.55Å; L52-L60 WeakPolarHBondContact CA-O 3.31Å
53T92.3Very high90.6Very high35 Ų3570 Ų7022%0.21540%0.396CS..EExtended strand (participates in β ladder)trans-100113.5174.7-57.70000109.5P38 T39 V40 N59 L60P38-T53 HydrophobicContact CB-CG2 4.07Å; T39-T53 CarbonylContact O-C 3.58Å; T39-T53 WeakPolarHBondContact O-CA 3.36Å; V40-T53 HydrophobicContact CG2-CG2 4.31Å; T53-N59 CarbonylContact O-C 3.6Å; T53-N59 WeakPolarHBondContact O-CA 3.17Å; T53-L60 PolarHBondContact N-O 3.35Å; T53-L60 PolarHBondContact O-N 3.47Å
54E92.4Very high90.5Very high66 Ų6667 Ų6731%0.30838%0.376SS..EExtended strand (participates in β ladder)trans-109.8136.7-179-64.917110000110.5P38 T39 L52 N59P38-E54 CarbonylContact C-O 3.59Å; P38-E54 WeakPolarHBondContact CA-O 3.44Å; T39-E54 PolarHBondContact N-O 2.55Å; T39-E54 PolarHBondContact O-N 2.85Å; L52-E54 HydrophobicContact CD1-CG 4.01Å; L52-E54 HydrophobicContact CD2-CG 4.12Å; L52-E54 HydrophobicContact CG-CG 3.81Å; E54-N59 WeakPolarHBondContact CA-OD1 3.46Å; E54-N59 HydrophobicContact CG-CB 4.47Å
55S85.2Confident90.6Very high31 Ų3165.8 Ų65.822%0.21737%0.369CS..  trans-145.2165.8172.769.80000109.6F57 K58 N59S55-F57 PolarHBondContact O-N 2.93Å; S55-F57 VanDerWaalsContact O-N 3.09Å; S55-F57 PolarHBondContact OG-N 2.8Å; S55-K58 PolarHBondContact N-O 3.04Å; S55-K58 VanDerWaalsContact N-O 3.11Å; S55-K58 PolarHBondContact O-N 2.95Å; S55-K58 PolarHBondContact OG-N 2.76Å; S55-K58 PolarHBondContact OG-O 2.95Å; S55-N59 PolarHBondContact N-OD1 3.07Å; S55-N59 VanDerWaalsContact N-OD1 3.12Å; S55-N59 PolarHBondContact O-OD1 2.88Å
56T79.6Confident90.6Very high145 Ų14562.3 Ų62.389%0.8935%0.347SS*.SBendtrans-59-22.4175.949.40000113.2
57F76.5Confident90.8Very high151 Ų15161.6 Ų61.666%0.66234%0.34SS*.SBendtrans-100.3-35.7-175.9-168.4-101.6000113.4I32 S55I32-F57 HydrophobicContact CG2-CG 4.41Å; S55-F57 PolarHBondContact O-N 2.93Å; S55-F57 VanDerWaalsContact O-N 3.09Å; S55-F57 PolarHBondContact OG-N 2.8Å
58K79.3Confident91.1Very high71 Ų7162.4 Ų62.431%0.30934%0.341SS..  trans-158.9139.7-170.7-165.4175.2178.4-171.10111.6S55 L60 S75S55-K58 PolarHBondContact N-O 3.04Å; S55-K58 VanDerWaalsContact N-O 3.11Å; S55-K58 PolarHBondContact O-N 2.95Å; S55-K58 PolarHBondContact OG-N 2.76Å; S55-K58 PolarHBondContact OG-O 2.95Å; K58-L60 HydrophobicContact CD-CD1 4.3Å; K58-L60 HydrophobicContact CD-CG 4.49Å; K58-L60 HydrophobicContact CG-CG 4.33Å; K58-S75 PolarHBondContact NZ-O 3.29Å
59N87.7Confident91.2Very high97 Ų9763.1 Ų63.152%0.51935%0.346SS..EExtended strand (participates in β ladder)trans-115.1135.4173.5-60.3-24.8000109.6T53 E54 S55T53-N59 CarbonylContact O-C 3.6Å; T53-N59 WeakPolarHBondContact O-CA 3.17Å; E54-N59 WeakPolarHBondContact CA-OD1 3.46Å; E54-N59 HydrophobicContact CG-CB 4.47Å; S55-N59 PolarHBondContact N-OD1 3.07Å; S55-N59 VanDerWaalsContact N-OD1 3.12Å; S55-N59 PolarHBondContact O-OD1 2.88Å
60L90.3Very high91.3Very high45 Ų4564.6 Ų64.624%0.23635%0.352CS..EExtended strand (participates in β ladder)trans-137.3133.1-177.9-71.7167.7000109.4L52 T53 K58 S75L52-L60 CarbonylContact C-O 3.55Å; L52-L60 WeakPolarHBondContact CA-O 3.31Å; T53-L60 PolarHBondContact N-O 3.35Å; T53-L60 PolarHBondContact O-N 3.47Å; K58-L60 HydrophobicContact CD-CD1 4.3Å; K58-L60 HydrophobicContact CD-CG 4.49Å; K58-L60 HydrophobicContact CG-CG 4.33Å; L60-S75 VanDerWaalsContact CD1-CA 3.41Å
61S91.3Very high91.2Very high90 Ų9069.2 Ų69.263%0.62938%0.376SS*.EExtended strand (participates in β ladder)trans-121.3134.6173.858.90000109.8M51M51-S61 WeakPolarHBondContact O-CA 3.46Å
62C92.9Very high91.1Very high20 Ų2069.9 Ų69.914%0.13538%0.379CS..EExtended strand (participates in β ladder)trans-130.6139.5166.260.90000110T50 M51 F70T50-C62 CarbonylContact C-O 3.58Å; T50-C62 WeakPolarHBondContact CA-O 3.3Å; M51-C62 VanDerWaalsContact CE-SG 3.58Å; M51-C62 PolarHBondContact N-O 3.39Å; M51-C62 PolarHBondContact O-N 3.18Å; C62-F70 HydrophobicContact CB-CE2 4.18Å
63T94.9Very high90.9Very high79 Ų7973.3 Ų73.349%0.48539%0.391SS..EExtended strand (participates in β ladder)trans-118.9128.5175.3-57.60000107.9K48 M49 T50K48-T63 HydrophobicContact CB-CG2 3.99Å; K48-T63 HydrophobicContact CD-CG2 4.33Å; M49-T63 WeakPolarHBondContact O-CA 3.42Å; T50-T63 WeakPolarHBondContact CG2-OG1 3.38Å; T50-T63 WeakPolarHBondContact OG1-CG2 3.33Å; T50-T63 PolarHBondContact OG1-OG1 2.79Å
64F94.6Very high90.7Very high10 Ų1071.9 Ų71.94%0.04438%0.383CS..EExtended strand (participates in β ladder)trans-143161.6-174.357.2-94.7000111.2K48 M49 M51 F66 F70 V84K48-F64 WeakPolarHBondContact CA-O 3.45Å; M49-F64 HydrophobicContact CB-CD2 4.4Å; M49-F64 HydrophobicContact CB-CE2 3.79Å; M49-F64 HydrophobicContact CB-CZ 3.88Å; M49-F64 HydrophobicContact CG-CE2 4.31Å; M49-F64 HydrophobicContact CG-CZ 3.96Å; M49-F64 PolarHBondContact N-O 2.87Å; M49-F64 PolarHBondContact O-N 2.64Å; M49-F64 HydrophobicContact SD-CE2 4.11Å; M49-F64 HydrophobicContact SD-CZ 3.8Å; M51-F64 HydrophobicContact CB-CE1 4.21Å; F64-F66 HydrophobicContact CE2-CD1 4.26Å; F64-F66 AromaticContact CE2-CE1 3.97Å; F64-F66 HydrophobicContact CE2-CE1 3.97Å; F64-F70 HydrophobicContact CB-CD1 3.47Å; F64-F70 VanDerWaalsContact CB-CD1 3.47Å; F64-F70 HydrophobicContact CB-CD2 4.4Å; F64-F70 HydrophobicContact CB-CE1 3.32Å; F64-F70 HydrophobicContact CB-CE2 4.27Å; F64-F70 HydrophobicContact CB-CG 4.03Å; F64-F70 HydrophobicContact CB-CZ 3.75Å; F64-F70 HydrophobicContact CD1-CE1 4.09Å; F64-F70 HydrophobicContact CD1-CE2 4.39Å; F64-F70 AromaticContact CD1-CZ 3.76Å; F64-F70 HydrophobicContact CD1-CZ 3.76Å; F64-F70 HydrophobicContact CD2-CE1 4.41Å; F64-F70 HydrophobicContact CG-CD1 4.35Å; F64-F70 AromaticContact CG-CE1 3.7Å; F64-F70 HydrophobicContact CG-CE1 3.7Å; F64-F70 AromaticContact CG-CZ 3.88Å; F64-F70 HydrophobicContact CG-CZ 3.88Å; F64-V84 HydrophobicContact CD1-CG2 4.33Å; F64-V84 HydrophobicContact CD2-CB 3.7Å; F64-V84 HydrophobicContact CD2-CG1 4.28Å; F64-V84 HydrophobicContact CD2-CG2 3.83Å; F64-V84 HydrophobicContact CE1-CG2 4.14Å; F64-V84 HydrophobicContact CE2-CB 3.44Å; F64-V84 VanDerWaalsContact CE2-CB 3.44Å; F64-V84 HydrophobicContact CE2-CG1 3.51Å; F64-V84 HydrophobicContact CE2-CG2 3.62Å; F64-V84 HydrophobicContact CG-CG2 4.19Å; F64-V84 HydrophobicContact CZ-CB 4.06Å; F64-V84 HydrophobicContact CZ-CG1 3.94Å; F64-V84 HydrophobicContact CZ-CG2 3.79Å
65K95.5Very high90.1Very high58 Ų5872.8 Ų72.825%0.25240%0.396SS..EExtended strand (participates in β ladder)trans-102.9147.9167.3-69-174.2174.6-1550109.4D47 K48 G67 E68D47-K65 IonicContact OD1-NZ 2.66Å; D47-K65 WeakPolarHBondContact OD2-CE 3.27Å; D47-K65 IonicContact OD2-NZ 3.81Å; D47-K65 PolarHBondContact OD2-NZ 2.82Å; K48-K65 HydrophobicContact CG-CG 3.8Å; K65-G67 PolarHBondContact O-N 3.12Å; K65-E68 HydrophobicContact CB-CB 4.15Å; K65-E68 HydrophobicContact CB-CG 4.05Å; K65-E68 VanDerWaalsContact CD-OE1 3.23Å; K65-E68 WeakPolarHBondContact CD-OE1 3.44Å; K65-E68 WeakPolarHBondContact CD-OE2 3.09Å; K65-E68 PolarHBondContact O-N 2.79Å
66F94.5Very high90Very high58 Ų5873.6 Ų73.625%0.25440%0.398SS..THydrogen-bonded Turntrans-67.5134179.2-63.6-69.4000111M1 M49 F64 E68 V84 K86 L92M1-F66 HydrophobicContact CE-CE1 4.49Å; M1-F66 HydrophobicContact CE-CZ 4.03Å; M1-F66 HydrophobicContact CG-CE2 4.06Å; M1-F66 HydrophobicContact CG-CZ 3.9Å; M1-F66 HydrophobicContact SD-CZ 4.16Å; M49-F66 HydrophobicContact CB-CE2 4.41Å; M49-F66 HydrophobicContact CB-CZ 4Å; M49-F66 HydrophobicContact CG-CZ 4.42Å; M49-F66 HydrophobicContact SD-CE1 3.95Å; M49-F66 HydrophobicContact SD-CZ 3.62Å; F64-F66 HydrophobicContact CE2-CD1 4.26Å; F64-F66 AromaticContact CE2-CE1 3.97Å; F64-F66 HydrophobicContact CE2-CE1 3.97Å; F66-E68 PolarHBondContact O-N 2.77Å; F66-V84 CarbonylContact C-O 3.58Å; F66-V84 VanDerWaalsContact CA-O 3.27Å; F66-V84 WeakPolarHBondContact CA-O 3.44Å; F66-V84 HydrophobicContact CD1-CG1 4.06Å; F66-V84 HydrophobicContact CE1-CG1 4.08Å; F66-K86 HydrophobicContact CD1-CB 3.95Å; F66-K86 HydrophobicContact CE1-CB 4.25Å; F66-K86 HydrophobicContact CG-CB 4.16Å; F66-L92 HydrophobicContact CD1-CD2 4.4Å; F66-L92 HydrophobicContact CE1-CD2 3.68Å; F66-L92 HydrophobicContact CZ-CD2 4.39Å
67G95.2Very high90.2Very high53 Ų5368.4 Ų68.455%0.54637%0.374SS..THydrogen-bonded Turntrans76.7-1.5-179.500000115.1K65 V84K65-G67 PolarHBondContact O-N 3.12Å; G67-V84 PolarHBondContact N-O 2.85Å
68E96.7Very high90.8Very high107 Ų10763.3 Ų63.350%0.535%0.35SS..  trans-99.7137.6175.5-66.1-176.5-15900110.7K65 F66K65-E68 HydrophobicContact CB-CB 4.15Å; K65-E68 HydrophobicContact CB-CG 4.05Å; K65-E68 VanDerWaalsContact CD-OE1 3.23Å; K65-E68 WeakPolarHBondContact CD-OE1 3.44Å; K65-E68 WeakPolarHBondContact CD-OE2 3.09Å; K65-E68 PolarHBondContact O-N 2.79Å; F66-E68 PolarHBondContact O-N 2.77Å
69E96.5Very high91.4Very high113 Ų11365.6 Ų65.653%0.52837%0.366SS..EExtended strand (participates in β ladder)trans-76.9137.6174.2-168.9-174.49300110.8K81 S82 V83E69-K81 HydrophobicContact CG-CB 4.05Å; E69-K81 WeakPolarHBondContact OE1-CD 3.22Å; E69-K81 WeakPolarHBondContact OE1-CE 3.4Å; E69-K81 IonicContact OE1-NZ 2.68Å; E69-K81 PolarHBondContact OE1-NZ 2.82Å; E69-S82 CarbonylContact C-O 3.49Å; E69-S82 WeakPolarHBondContact CA-O 3.47Å; E69-V83 HydrophobicContact CB-CG2 3.76Å; E69-V83 HydrophobicContact CG-CG2 3.97Å
70F95.8Very high91.7Very high31 Ų3161.1 Ų61.114%0.13634%0.342CS..EExtended strand (participates in β ladder)trans-139.7154.5174.763.6-80.9000111.3C62 F64 E72 S82 V84C62-F70 HydrophobicContact CB-CE2 4.18Å; F64-F70 HydrophobicContact CB-CD1 3.47Å; F64-F70 VanDerWaalsContact CB-CD1 3.47Å; F64-F70 HydrophobicContact CB-CD2 4.4Å; F64-F70 HydrophobicContact CB-CE1 3.32Å; F64-F70 HydrophobicContact CB-CE2 4.27Å; F64-F70 HydrophobicContact CB-CG 4.03Å; F64-F70 HydrophobicContact CB-CZ 3.75Å; F64-F70 HydrophobicContact CD1-CE1 4.09Å; F64-F70 HydrophobicContact CD1-CE2 4.39Å; F64-F70 AromaticContact CD1-CZ 3.76Å; F64-F70 HydrophobicContact CD1-CZ 3.76Å; F64-F70 HydrophobicContact CD2-CE1 4.41Å; F64-F70 HydrophobicContact CG-CD1 4.35Å; F64-F70 AromaticContact CG-CE1 3.7Å; F64-F70 HydrophobicContact CG-CE1 3.7Å; F64-F70 AromaticContact CG-CZ 3.88Å; F64-F70 HydrophobicContact CG-CZ 3.88Å; F70-E72 HydrophobicContact CD2-CB 4.21Å; F70-E72 HydrophobicContact CE2-CB 3.84Å; F70-E72 HydrophobicContact CE2-CG 4.32Å; F70-S82 WeakPolarHBondContact CD1-O 3.31Å; F70-S82 WeakPolarHBondContact CE1-O 3.45Å; F70-S82 VanDerWaalsContact CZ-CB 3.47Å; F70-S82 PolarHBondContact N-O 2.97Å; F70-S82 PolarHBondContact O-N 2.81Å; F70-V84 HydrophobicContact CE1-CG2 3.99Å; F70-V84 HydrophobicContact CZ-CG2 4.17Å
71D94.4Very high92.1Very high130 Ų13063.4 Ų63.470%0.69535%0.35SS*.EExtended strand (participates in β ladder)trans-79127.3173-59.9-56.2000109.8K81D71-K81 IonicContact OD1-NZ 3.85Å; D71-K81 PolarHBondContact OD1-NZ 3.17Å
72E93Very high92.3Very high24 Ų2459.1 Ų59.111%0.11232%0.32CS..EExtended strand (participates in β ladder)trans-123.9136.1179.2-177.6-172.5173.800110F70 V80 S82 Q94 Q96F70-E72 HydrophobicContact CD2-CB 4.21Å; F70-E72 HydrophobicContact CE2-CB 3.84Å; F70-E72 HydrophobicContact CE2-CG 4.32Å; E72-V80 HydrophobicContact CB-CG2 3.76Å; E72-V80 HydrophobicContact CG-CG2 4.33Å; E72-V80 PolarHBondContact N-O 2.9Å; E72-V80 WeakPolarHBondContact O-CG2 3.33Å; E72-V80 PolarHBondContact O-N 2.85Å; E72-S82 VanDerWaalsContact OE2-CB 3.31Å; E72-S82 WeakPolarHBondContact OE2-CB 3.47Å; E72-S82 PolarHBondContact OE2-OG 2.78Å; E72-Q94 PolarHBondContact OE2-NE2 2.84Å; E72-Q96 VanDerWaalsContact CD-NE2 3.3Å; E72-Q96 PolarHBondContact OE1-NE2 3.44Å; E72-Q96 PolarHBondContact OE2-NE2 3.23Å
73K90.6Very high92.5Very high125 Ų12559.9 Ų59.954%0.54332%0.324SS..EExtended strand (participates in β ladder)trans-97.7109.5167.1-171.4171.9-173.2172.50109.4R78K73-R78 WeakPolarHBondContact CA-O 3.44Å
74T87.2Confident92.6Very high6 Ų656.2 Ų56.24%0.03730%0.301CS..  trans-68.8163-177.667.40000111.6D76 G77 R78 V80T74-D76 WeakPolarHBondContact CB-OD1 3.41Å; T74-D76 PolarHBondContact O-N 3.32Å; T74-D76 PolarHBondContact OG1-OD1 3.12Å; T74-G77 PolarHBondContact O-N 3.07Å; T74-R78 PolarHBondContact N-O 3.43Å; T74-R78 WeakPolarHBondContact OG1-CB 3.28Å; T74-R78 PolarHBondContact OG1-N 3Å; T74-R78 VanDerWaalsContact OG1-N 3.12Å; T74-R78 PolarHBondContact OG1-O 2.8Å; T74-V80 HydrophobicContact CG2-CB 4.43Å; T74-V80 HydrophobicContact CG2-CG1 3.81Å; T74-V80 HydrophobicContact CG2-CG2 3.68Å
75S80.9Confident92.7Very high84 Ų8460.4 Ų60.459%0.58732%0.321SS*.THydrogen-bonded Turntrans-59.8-35.9-179.554.50000113.3K58 L60 G77K58-S75 PolarHBondContact NZ-O 3.29Å; L60-S75 VanDerWaalsContact CD1-CA 3.41Å; S75-G77 PolarHBondContact O-N 3.1Å
76D82.2Confident92.6Very high48 Ų4862.2 Ų62.226%0.25733%0.329SS..THydrogen-bonded Turntrans-77.4-2.217563.5-54.8000114.3V25 T74 R78V25-D76 HydrophobicContact CG1-CB 4.47Å; V25-D76 HydrophobicContact CG2-CB 3.84Å; T74-D76 WeakPolarHBondContact CB-OD1 3.41Å; T74-D76 PolarHBondContact O-N 3.32Å; T74-D76 PolarHBondContact OG1-OD1 3.12Å; D76-R78 IonicContact OD1-CZ 2.77Å; D76-R78 IonicContact OD1-NE 2.79Å; D76-R78 IonicContact OD1-NH2 3.34Å; D76-R78 PolarHBondContact OD1-NH2 2.88Å; D76-R78 IonicContact OD2-CZ 2.92Å; D76-R78 IonicContact OD2-NE 3.84Å; D76-R78 PolarHBondContact OD2-NE 2.87Å; D76-R78 IonicContact OD2-NH2 3.42Å; D76-R78 PolarHBondContact OD2-NH2 3Å
77G84.3Confident92.6Very high37 Ų3763.4 Ų63.438%0.38134%0.338SS..SBendtrans93.47.3169.700000115.5T74 S75T74-G77 PolarHBondContact O-N 3.07Å; S75-G77 PolarHBondContact O-N 3.1Å
78R88.3Confident92.5Very high43 Ų4363 Ų6316%0.16233%0.327CS..  trans-75.3147.4170.9-67.2180-69.5114.916.2110.1K73 T74 D76 V80 D98K73-R78 WeakPolarHBondContact CA-O 3.44Å; T74-R78 PolarHBondContact N-O 3.43Å; T74-R78 WeakPolarHBondContact OG1-CB 3.28Å; T74-R78 PolarHBondContact OG1-N 3Å; T74-R78 VanDerWaalsContact OG1-N 3.12Å; T74-R78 PolarHBondContact OG1-O 2.8Å; D76-R78 IonicContact OD1-CZ 2.77Å; D76-R78 IonicContact OD1-NE 2.79Å; D76-R78 IonicContact OD1-NH2 3.34Å; D76-R78 PolarHBondContact OD1-NH2 2.88Å; D76-R78 IonicContact OD2-CZ 2.92Å; D76-R78 IonicContact OD2-NE 3.84Å; D76-R78 PolarHBondContact OD2-NE 2.87Å; D76-R78 IonicContact OD2-NH2 3.42Å; D76-R78 PolarHBondContact OD2-NH2 3Å; R78-V80 HydrophobicContact CB-CG1 4.42Å; R78-D98 IonicContact CZ-OD2 3.79Å; R78-D98 IonicContact NH1-OD2 2.73Å; R78-D98 PolarHBondContact NH1-OD2 3.34Å
79N92.7Very high92.2Very high119 Ų11962.6 Ų62.664%0.63633%0.325SS*.EExtended strand (participates in β ladder)trans-96.6123.5166.2-58.4-46.8000107.2
80V94.8Very high92.1Very high4 Ų459.6 Ų59.62%0.02432%0.317CS..EExtended strand (participates in β ladder)trans-125.3155.7-178.8-62.60000109.4E72 T74 R78 S82 Q96 V97 D98E72-V80 HydrophobicContact CB-CG2 3.76Å; E72-V80 HydrophobicContact CG-CG2 4.33Å; E72-V80 PolarHBondContact N-O 2.9Å; E72-V80 WeakPolarHBondContact O-CG2 3.33Å; E72-V80 PolarHBondContact O-N 2.85Å; T74-V80 HydrophobicContact CG2-CB 4.43Å; T74-V80 HydrophobicContact CG2-CG1 3.81Å; T74-V80 HydrophobicContact CG2-CG2 3.68Å; R78-V80 HydrophobicContact CB-CG1 4.42Å; V80-S82 WeakPolarHBondContact CG2-OG 3.37Å; V80-Q96 HydrophobicContact CB-CB 4.1Å; V80-Q96 HydrophobicContact CG1-CB 4.24Å; V80-Q96 HydrophobicContact CG2-CB 3.99Å; V80-Q96 HydrophobicContact CG2-CG 4.33Å; V80-V97 WeakPolarHBondContact CA-O 3.32Å; V80-D98 HydrophobicContact CG1-CB 4.02Å
81K96.9Very high92.2Very high92 Ų9261.3 Ų61.340%0.432%0.324SS..EExtended strand (participates in β ladder)trans-91.3122.2160.9-71.4-176.6155.6-58.70108.3E69 D71 Q96 V97E69-K81 HydrophobicContact CG-CB 4.05Å; E69-K81 WeakPolarHBondContact OE1-CD 3.22Å; E69-K81 WeakPolarHBondContact OE1-CE 3.4Å; E69-K81 IonicContact OE1-NZ 2.68Å; E69-K81 PolarHBondContact OE1-NZ 2.82Å; D71-K81 IonicContact OD1-NZ 3.85Å; D71-K81 PolarHBondContact OD1-NZ 3.17Å; K81-Q96 CarbonylContact O-C 3.44Å; K81-Q96 WeakPolarHBondContact O-CA 3.48Å; K81-V97 PolarHBondContact N-O 2.93Å; K81-V97 PolarHBondContact O-N 2.91Å
82S96.8Very high92.3Very high0 Ų055.2 Ų55.20%029%0.291CS..EExtended strand (participates in β ladder)trans-116.6137.1-174.7-75.30000111.1E69 F70 E72 V80 T95 Q96E69-S82 CarbonylContact C-O 3.49Å; E69-S82 WeakPolarHBondContact CA-O 3.47Å; F70-S82 WeakPolarHBondContact CD1-O 3.31Å; F70-S82 WeakPolarHBondContact CE1-O 3.45Å; F70-S82 VanDerWaalsContact CZ-CB 3.47Å; F70-S82 PolarHBondContact N-O 2.97Å; F70-S82 PolarHBondContact O-N 2.81Å; E72-S82 VanDerWaalsContact OE2-CB 3.31Å; E72-S82 WeakPolarHBondContact OE2-CB 3.47Å; E72-S82 PolarHBondContact OE2-OG 2.78Å; V80-S82 WeakPolarHBondContact CG2-OG 3.37Å; S82-T95 VanDerWaalsContact CA-O 3.3Å; S82-T95 WeakPolarHBondContact CA-O 3.44Å; S82-Q96 WeakPolarHBondContact OG-CG 3.46Å
83V97.5Very high92.5Very high37 Ų3755 Ų5522%0.22429%0.292CS..EExtended strand (participates in β ladder)trans-125.4133.4168.2-179.70000107.4E69 E85 Q94 T95E69-V83 HydrophobicContact CB-CG2 3.76Å; E69-V83 HydrophobicContact CG-CG2 3.97Å; V83-E85 HydrophobicContact CG1-CG 4.3Å; V83-Q94 CarbonylContact O-C 3.53Å; V83-Q94 WeakPolarHBondContact O-CA 3.31Å; V83-T95 PolarHBondContact N-O 2.93Å; V83-T95 PolarHBondContact O-N 2.88Å
84V96.7Very high92.9Very high1 Ų149 Ų491%0.00627%0.266CS..EExtended strand (participates in β ladder)trans-113.9120.6174.9-176.80000109.3F64 F66 G67 F70 T93 Q94F64-V84 HydrophobicContact CD1-CG2 4.33Å; F64-V84 HydrophobicContact CD2-CB 3.7Å; F64-V84 HydrophobicContact CD2-CG1 4.28Å; F64-V84 HydrophobicContact CD2-CG2 3.83Å; F64-V84 HydrophobicContact CE1-CG2 4.14Å; F64-V84 HydrophobicContact CE2-CB 3.44Å; F64-V84 VanDerWaalsContact CE2-CB 3.44Å; F64-V84 HydrophobicContact CE2-CG1 3.51Å; F64-V84 HydrophobicContact CE2-CG2 3.62Å; F64-V84 HydrophobicContact CG-CG2 4.19Å; F64-V84 HydrophobicContact CZ-CB 4.06Å; F64-V84 HydrophobicContact CZ-CG1 3.94Å; F64-V84 HydrophobicContact CZ-CG2 3.79Å; F66-V84 CarbonylContact C-O 3.58Å; F66-V84 VanDerWaalsContact CA-O 3.27Å; F66-V84 WeakPolarHBondContact CA-O 3.44Å; F66-V84 HydrophobicContact CD1-CG1 4.06Å; F66-V84 HydrophobicContact CE1-CG1 4.08Å; G67-V84 PolarHBondContact N-O 2.85Å; F70-V84 HydrophobicContact CE1-CG2 3.99Å; F70-V84 HydrophobicContact CZ-CG2 4.17Å; V84-T93 CarbonylContact C-O 3.57Å; V84-T93 WeakPolarHBondContact CA-O 3.3Å; V84-Q94 HydrophobicContact CG2-CB 3.96Å; V84-Q94 HydrophobicContact CG2-CG 3.78Å
85E96.2Very high93.4Very high98 Ų9850.6 Ų50.646%0.45828%0.275SS..EExtended strand (participates in β ladder)trans-105.1135.8177.3-63.5-176100.300110.6V83 L92 T93V83-E85 HydrophobicContact CG1-CG 4.3Å; E85-L92 WeakPolarHBondContact O-CA 3.34Å; E85-T93 PolarHBondContact N-O 3.25Å; E85-T93 PolarHBondContact O-N 3.12Å
86K93.5Very high94.1Very high96 Ų9647.1 Ų47.142%0.41725%0.25SC..EExtended strand (participates in β ladder)trans-90.2101.9171.6180-172.6175.1-166.20109.4M1 F66 S88 E89 L92M1-K86 HydrophobicContact CG-CD 3.85Å; M1-K86 HydrophobicContact CG-CG 4.5Å; M1-K86 HydrophobicContact SD-CD 3.64Å; M1-K86 HydrophobicContact SD-CG 3.65Å; F66-K86 HydrophobicContact CD1-CB 3.95Å; F66-K86 HydrophobicContact CE1-CB 4.25Å; F66-K86 HydrophobicContact CG-CB 4.16Å; K86-S88 WeakPolarHBondContact CG-O 3.36Å; K86-E89 WeakPolarHBondContact CE-OE1 3.38Å; K86-E89 IonicContact NZ-OE1 3.98Å; K86-E89 PolarHBondContact NZ-OE1 2.76Å; K86-L92 HydrophobicContact CB-CD2 4.05Å; K86-L92 HydrophobicContact CG-CD2 4.25Å
87N93.5Very high94.8Very high83 Ų8348 Ų4844%0.44426%0.257SS..  trans-81.2-33.8178.3-51.6106.9000112.2K91 T93N87-K91 HydrophobicContact CB-CB 4.25Å; N87-K91 HydrophobicContact CB-CD 4.33Å; N87-K91 HydrophobicContact CB-CG 4.07Å; N87-K91 PolarHBondContact N-O 3.38Å; N87-T93 VanDerWaalsContact OD1-CB 3.28Å; N87-T93 WeakPolarHBondContact OD1-CB 3.45Å; N87-T93 PolarHBondContact OD1-N 3.02Å; N87-T93 VanDerWaalsContact OD1-N 3.12Å; N87-T93 PolarHBondContact OD1-OG1 3.49Å
88S93.8Very high95.2Very high46 Ų4647.1 Ų47.132%0.32224%0.243SC..SBendtrans-156.8-175.4174.878.30000111.1K86 S90 K91K86-S88 WeakPolarHBondContact CG-O 3.36Å; S88-S90 PolarHBondContact O-N 2.68Å; S88-S90 PolarHBondContact OG-N 3.23Å; S88-S90 PolarHBondContact OG-OG 2.79Å; S88-K91 PolarHBondContact N-O 2.89Å; S88-K91 VanDerWaalsContact N-O 3.11Å; S88-K91 VanDerWaalsContact OG-CB 3.3Å; S88-K91 WeakPolarHBondContact OG-CB 3.49Å; S88-K91 PolarHBondContact OG-N 2.83Å
89E91.4Very high95.3Very high97 Ų9751.6 Ų51.645%0.45328%0.278SS..SBendtrans-64.9-21.7173.2-74.6-63.811200113.9M1 S3 K86M1-E89 PolarHBondContact N-OE1 2.81Å; M1-E89 VanDerWaalsContact N-OE1 3.14Å; M1-E89 PolarHBondContact N-OE2 3.26Å; S3-E89 PolarHBondContact OG-O 2.54Å; K86-E89 WeakPolarHBondContact CE-OE1 3.38Å; K86-E89 IonicContact NZ-OE1 3.98Å; K86-E89 PolarHBondContact NZ-OE1 2.76Å
90S94.7Very high95.2Very high51 Ų5154.9 Ų54.936%0.35729%0.286SS..SBendtrans-1236.4-177.158.30000113.6F4 S88 E108 V109F4-S90 VanDerWaalsContact CZ-C 3.48Å; F4-S90 WeakPolarHBondContact CZ-O 3.47Å; S88-S90 PolarHBondContact O-N 2.68Å; S88-S90 PolarHBondContact OG-N 3.23Å; S88-S90 PolarHBondContact OG-OG 2.79Å; S90-E108 CarbonylContact O-C 3.57Å; S90-E108 VanDerWaalsContact O-CA 3.31Å; S90-E108 WeakPolarHBondContact O-CA 3.23Å; S90-V109 WeakPolarHBondContact CB-O 3.41Å; S90-V109 PolarHBondContact O-N 3.33Å
91K97Very high95.1Very high67 Ų6756.1 Ų56.129%0.29129%0.293SS..EExtended strand (participates in β ladder)trans-135.4126.2-179-172169.4-174.7150.90112.8N87 S88 V106 R107 E108N87-K91 HydrophobicContact CB-CB 4.25Å; N87-K91 HydrophobicContact CB-CD 4.33Å; N87-K91 HydrophobicContact CB-CG 4.07Å; N87-K91 PolarHBondContact N-O 3.38Å; S88-K91 PolarHBondContact N-O 2.89Å; S88-K91 VanDerWaalsContact N-O 3.11Å; S88-K91 VanDerWaalsContact OG-CB 3.3Å; S88-K91 WeakPolarHBondContact OG-CB 3.49Å; S88-K91 PolarHBondContact OG-N 2.83Å; K91-V106 HydrophobicContact CG-CG1 4.36Å; K91-R107 VanDerWaalsContact CA-O 3.3Å; K91-R107 WeakPolarHBondContact CA-O 3.33Å; K91-E108 HydrophobicContact CB-CG 4.3Å; K91-E108 HydrophobicContact CD-CG 3.98Å; K91-E108 WeakPolarHBondContact CD-OE1 3.36Å; K91-E108 WeakPolarHBondContact CE-OE1 3.28Å; K91-E108 HydrophobicContact CG-CG 3.82Å; K91-E108 IonicContact NZ-OE1 3.23Å; K91-E108 PolarHBondContact NZ-OE1 3.41Å
92L96.5Very high95Very high1 Ų155.3 Ų55.31%0.00530%0.296CS..EExtended strand (participates in β ladder)trans-120.9143.1172.4-66.7-178.7000110.5M1 F4 M49 F66 E85 K86 V106 R107M1-L92 HydrophobicContact CE-CD1 3.67Å; M1-L92 HydrophobicContact CE-CD2 3.55Å; M1-L92 HydrophobicContact CE-CG 3.78Å; M1-L92 HydrophobicContact SD-CD2 3.87Å; F4-L92 HydrophobicContact CD1-CD1 4.14Å; F4-L92 HydrophobicContact CD2-CD1 4.46Å; F4-L92 HydrophobicContact CD2-CG 4.41Å; F4-L92 HydrophobicContact CE1-CD1 4.07Å; F4-L92 HydrophobicContact CE1-CG 4.1Å; F4-L92 HydrophobicContact CE2-CD1 4.38Å; F4-L92 HydrophobicContact CE2-CG 3.9Å; F4-L92 HydrophobicContact CG-CD1 4.33Å; F4-L92 HydrophobicContact CZ-CB 4.23Å; F4-L92 HydrophobicContact CZ-CD1 4.2Å; F4-L92 HydrophobicContact CZ-CG 3.74Å; M49-L92 HydrophobicContact CE-CD1 4.05Å; M49-L92 HydrophobicContact SD-CD1 3.98Å; F66-L92 HydrophobicContact CD1-CD2 4.4Å; F66-L92 HydrophobicContact CE1-CD2 3.68Å; F66-L92 HydrophobicContact CZ-CD2 4.39Å; E85-L92 WeakPolarHBondContact O-CA 3.34Å; K86-L92 HydrophobicContact CB-CD2 4.05Å; K86-L92 HydrophobicContact CG-CD2 4.25Å; L92-V106 CarbonylContact O-C 3.57Å; L92-V106 WeakPolarHBondContact O-CA 3.3Å; L92-R107 HydrophobicContact CB-CB 4.46Å; L92-R107 PolarHBondContact N-O 2.88Å; L92-R107 PolarHBondContact O-N 3.27Å
93T97.8Very high95Very high19 Ų1955.4 Ų55.412%0.11730%0.296CS..EExtended strand (participates in β ladder)trans-119.5124.8168.5-60.70000108.6V84 E85 N87 V104 I105 V106V84-T93 CarbonylContact C-O 3.57Å; V84-T93 WeakPolarHBondContact CA-O 3.3Å; E85-T93 PolarHBondContact N-O 3.25Å; E85-T93 PolarHBondContact O-N 3.12Å; N87-T93 VanDerWaalsContact OD1-CB 3.28Å; N87-T93 WeakPolarHBondContact OD1-CB 3.45Å; N87-T93 PolarHBondContact OD1-N 3.02Å; N87-T93 VanDerWaalsContact OD1-N 3.12Å; N87-T93 PolarHBondContact OD1-OG1 3.49Å; T93-V104 HydrophobicContact CG2-CG1 3.9Å; T93-I105 CarbonylContact C-O 3.55Å; T93-V106 HydrophobicContact CG2-CG2 4.31Å
94Q97.2Very high95Very high1 Ų156 Ų561%0.00530%0.3CS..EExtended strand (participates in β ladder)trans-112.9125173.3175.1-179.98.900108.6E72 V83 V84 Q96 I105E72-Q94 PolarHBondContact OE2-NE2 2.84Å; V83-Q94 CarbonylContact O-C 3.53Å; V83-Q94 WeakPolarHBondContact O-CA 3.31Å; V84-Q94 HydrophobicContact CG2-CB 3.96Å; V84-Q94 HydrophobicContact CG2-CG 3.78Å; Q94-Q96 HydrophobicContact CG-CG 4.14Å; Q94-I105 HydrophobicContact CB-CB 4.23Å; Q94-I105 PolarHBondContact N-O 3.42Å; Q94-I105 PolarHBondContact O-N 3.2Å
95T97.8Very high95Very high38 Ų3856.6 Ų56.623%0.23330%0.303CS..EExtended strand (participates in β ladder)trans-108.2121.5175.3-590000108.2S82 V83 V97 T102 T103S82-T95 VanDerWaalsContact CA-O 3.3Å; S82-T95 WeakPolarHBondContact CA-O 3.44Å; V83-T95 PolarHBondContact N-O 2.93Å; V83-T95 PolarHBondContact O-N 2.88Å; T95-V97 HydrophobicContact CG2-CG2 4.23Å; T95-T102 HydrophobicContact CG2-CG2 3.93Å; T95-T103 WeakPolarHBondContact CA-O 3.48Å
96Q96.8Very high95.1Very high12 Ų1253.3 Ų53.36%0.05629%0.289CS..EExtended strand (participates in β ladder)trans-111.3126.1176.3-50-174.9-48.800109.1E72 V80 K81 S82 Q94 T102 T103 I105E72-Q96 VanDerWaalsContact CD-NE2 3.3Å; E72-Q96 PolarHBondContact OE1-NE2 3.44Å; E72-Q96 PolarHBondContact OE2-NE2 3.23Å; V80-Q96 HydrophobicContact CB-CB 4.1Å; V80-Q96 HydrophobicContact CG1-CB 4.24Å; V80-Q96 HydrophobicContact CG2-CB 3.99Å; V80-Q96 HydrophobicContact CG2-CG 4.33Å; K81-Q96 CarbonylContact O-C 3.44Å; K81-Q96 WeakPolarHBondContact O-CA 3.48Å; S82-Q96 WeakPolarHBondContact OG-CG 3.46Å; Q94-Q96 HydrophobicContact CG-CG 4.14Å; Q96-T102 CarbonylContact O-C 3.6Å; Q96-T102 WeakPolarHBondContact O-CA 3.48Å; Q96-T103 PolarHBondContact N-O 3.48Å; Q96-T103 PolarHBondContact O-N 2.97Å; Q96-I105 HydrophobicContact CG-CD1 4.32Å
97V96.1Very high95.3Very high66 Ų6649.8 Ų49.840%0.427%0.274SS..EExtended strand (participates in β ladder)trans-116.5122.1179.2-176.80000109.2V80 K81 T95 T102V80-V97 WeakPolarHBondContact CA-O 3.32Å; K81-V97 PolarHBondContact N-O 2.93Å; K81-V97 PolarHBondContact O-N 2.91Å; T95-V97 HydrophobicContact CG2-CG2 4.23Å; V97-T102 HydrophobicContact CG2-CG2 4.26Å
98D92.6Very high95.5Very high18 Ų1849.3 Ų49.310%0.09627%0.269CS..  trans-112.3169.6163.77360.2000110.3R78 V80 K100 N101R78-D98 IonicContact CZ-OD2 3.79Å; R78-D98 IonicContact NH1-OD2 2.73Å; R78-D98 PolarHBondContact NH1-OD2 3.34Å; V80-D98 HydrophobicContact CG1-CB 4.02Å; D98-K100 PolarHBondContact O-N 2.96Å; D98-K100 WeakPolarHBondContact OD1-CA 3.43Å; D98-K100 WeakPolarHBondContact OD1-CB 3.32Å; D98-K100 PolarHBondContact OD1-N 3.42Å; D98-N101 PolarHBondContact N-O 3.19Å; D98-N101 PolarHBondContact O-N 2.81Å; D98-N101 PolarHBondContact OD1-N 3.35Å
99P90.6Very high95.7Very high137 Ų13747.9 Ų47.989%0.8926%0.258SS*.SBendtrans-57.8-18.3-178-2836.6000115.7
100K90.4Very high95.9Very high188 Ų18849.9 Ų49.982%0.81727%0.272SS*.SBendtrans-112.8-29.1-176.4-62.8-176.3179.7-1780113.1D98D98-K100 PolarHBondContact O-N 2.96Å; D98-K100 WeakPolarHBondContact OD1-CA 3.43Å; D98-K100 WeakPolarHBondContact OD1-CB 3.32Å; D98-K100 PolarHBondContact OD1-N 3.42Å
101N92.9Very high95.9Very high30 Ų3049.8 Ų49.816%0.1628%0.279CS..  trans-138.6145.4-170-56.3-76000112.6L23 D98 V120L23-N101 HydrophobicContact CD2-CB 4.08Å; D98-N101 PolarHBondContact N-O 3.19Å; D98-N101 PolarHBondContact O-N 2.81Å; D98-N101 PolarHBondContact OD1-N 3.35Å; N101-V120 HydrophobicContact CB-CG1 4.21Å
102T95.8Very high95.8Very high75 Ų7551.4 Ų51.446%0.4629%0.291SS..EExtended strand (participates in β ladder)trans-105.4124.9160.8-58.80000108.5T95 Q96 V97T95-T102 HydrophobicContact CG2-CG2 3.93Å; Q96-T102 CarbonylContact O-C 3.6Å; Q96-T102 WeakPolarHBondContact O-CA 3.48Å; V97-T102 HydrophobicContact CG2-CG2 4.26Å
103T96.4Very high95.8Very high2 Ų254.4 Ų54.41%0.01231%0.309CS..EExtended strand (participates in β ladder)trans-111127.1175.9-52.90000109.1T95 Q96 I105 V118 T119 V120T95-T103 WeakPolarHBondContact CA-O 3.48Å; Q96-T103 PolarHBondContact N-O 3.48Å; Q96-T103 PolarHBondContact O-N 2.97Å; T103-I105 HydrophobicContact CG2-CD1 4.4Å; T103-I105 HydrophobicContact CG2-CG1 3.98Å; T103-V118 HydrophobicContact CG2-CG1 3.75Å; T103-T119 WeakPolarHBondContact CA-O 3.13Å; T103-V120 HydrophobicContact CG2-CG2 3.69Å
104V97.7Very high95.8Very high49 Ų4953.6 Ų53.630%0.29730%0.304SS..EExtended strand (participates in β ladder)trans-109.4125.9174.5-178.10000108.6T93 V106 V118 T119T93-V104 HydrophobicContact CG2-CG1 3.9Å; V104-V106 HydrophobicContact CG1-CG2 4.19Å; V104-V118 WeakPolarHBondContact O-CA 3.36Å; V104-T119 PolarHBondContact N-O 2.92Å; V104-T119 PolarHBondContact O-N 2.76Å
105I97.3Very high95.8Very high15 Ų1557.7 Ų57.78%0.07732%0.322CS..EExtended strand (participates in β ladder)trans-119.6108.6-179.1-53.4174.8000108.2T93 Q94 Q96 T103 R107 T116 T117 V118T93-I105 CarbonylContact C-O 3.55Å; Q94-I105 HydrophobicContact CB-CB 4.23Å; Q94-I105 PolarHBondContact N-O 3.42Å; Q94-I105 PolarHBondContact O-N 3.2Å; Q96-I105 HydrophobicContact CG-CD1 4.32Å; T103-I105 HydrophobicContact CG2-CD1 4.4Å; T103-I105 HydrophobicContact CG2-CG1 3.98Å; I105-R107 HydrophobicContact CG2-CG 4.35Å; I105-T116 HydrophobicContact CG2-CG2 3.55Å; I105-T117 CarbonylContact C-O 3.59Å; I105-T117 WeakPolarHBondContact CA-O 3.21Å; I105-V118 HydrophobicContact CG1-CG1 4.22Å; I105-V118 HydrophobicContact CG1-CG2 4.33Å; I105-V118 HydrophobicContact CG2-CG2 4.27Å
106V98.1Very high95.8Very high28 Ų2856.1 Ų56.117%0.1731%0.312CS..EExtended strand (participates in β ladder)trans-100.3126.7176-1790000108.9K91 L92 T93 V104 E108 T116 T117K91-V106 HydrophobicContact CG-CG1 4.36Å; L92-V106 CarbonylContact O-C 3.57Å; L92-V106 WeakPolarHBondContact O-CA 3.3Å; T93-V106 HydrophobicContact CG2-CG2 4.31Å; V104-V106 HydrophobicContact CG1-CG2 4.19Å; V106-E108 HydrophobicContact CG1-CG 4.16Å; V106-T116 CarbonylContact O-C 3.51Å; V106-T116 WeakPolarHBondContact O-CA 3.48Å; V106-T117 PolarHBondContact N-O 2.78Å; V106-T117 PolarHBondContact O-N 3.41Å
107R97.7Very high95.9Very high23 Ų2356.8 Ų56.89%0.08732%0.317CS..EExtended strand (participates in β ladder)trans-115.1125.7175.5-58.7179.518080.4-7.4109.5F4 K91 L92 I105 M114 K115 T116F4-R107 HydrophobicContact CE1-CB 3.79Å; F4-R107 HydrophobicContact CZ-CB 4.43Å; K91-R107 VanDerWaalsContact CA-O 3.3Å; K91-R107 WeakPolarHBondContact CA-O 3.33Å; L92-R107 HydrophobicContact CB-CB 4.46Å; L92-R107 PolarHBondContact N-O 2.88Å; L92-R107 PolarHBondContact O-N 3.27Å; I105-R107 HydrophobicContact CG2-CG 4.35Å; R107-M114 HydrophobicContact CB-CG 4.48Å; R107-M114 HydrophobicContact CB-SD 4.29Å; R107-K115 WeakPolarHBondContact CA-O 3.33Å; R107-T116 HydrophobicContact CG-CG2 4.04Å
108E97.5Very high95.9Very high73 Ų7354.3 Ų54.334%0.34130%0.302SS..EExtended strand (participates in β ladder)trans-125.1126179.1-71173.312500109.4S90 K91 V106 M114 K115S90-E108 CarbonylContact O-C 3.57Å; S90-E108 VanDerWaalsContact O-CA 3.31Å; S90-E108 WeakPolarHBondContact O-CA 3.23Å; K91-E108 HydrophobicContact CB-CG 4.3Å; K91-E108 HydrophobicContact CD-CG 3.98Å; K91-E108 WeakPolarHBondContact CD-OE1 3.36Å; K91-E108 WeakPolarHBondContact CE-OE1 3.28Å; K91-E108 HydrophobicContact CG-CG 3.82Å; K91-E108 IonicContact NZ-OE1 3.23Å; K91-E108 PolarHBondContact NZ-OE1 3.41Å; V106-E108 HydrophobicContact CG1-CG 4.16Å; E108-M114 CarbonylContact O-C 3.6Å; E108-M114 WeakPolarHBondContact O-CA 3.47Å; E108-K115 PolarHBondContact N-O 3.26Å; E108-K115 PolarHBondContact O-N 3.16Å
109V97.2Very high96.2Very high15 Ų1555.5 Ų55.59%0.09131%0.31CS..EExtended strand (participates in β ladder)trans-103.7129179173.40000109.9F4 W8 S90 T113 M114F4-V109 HydrophobicContact CD1-CG2 3.54Å; F4-V109 HydrophobicContact CD2-CG2 4.26Å; F4-V109 HydrophobicContact CE1-CG2 3.44Å; F4-V109 VanDerWaalsContact CE1-CG2 3.44Å; F4-V109 HydrophobicContact CE2-CG2 4.2Å; F4-V109 HydrophobicContact CG-CG2 3.96Å; F4-V109 HydrophobicContact CZ-CB 4.48Å; F4-V109 HydrophobicContact CZ-CG2 3.79Å; W8-V109 HydrophobicContact CH2-CG1 3.74Å; W8-V109 HydrophobicContact CH2-CG2 4.09Å; W8-V109 HydrophobicContact CZ2-CG1 4.18Å; W8-V109 HydrophobicContact CZ2-CG2 4.05Å; S90-V109 WeakPolarHBondContact CB-O 3.41Å; S90-V109 PolarHBondContact O-N 3.33Å; V109-T113 WeakPolarHBondContact CA-O 3.36Å; V109-M114 HydrophobicContact CG2-CB 4.05Å; V109-M114 HydrophobicContact CG2-CG 3.9Å; V109-M114 HydrophobicContact CG2-SD 4.49Å
110D95.8Very high96.4Very high139 Ų13949 Ų4974%0.74327%0.268SS*.EExtended strand (participates in β ladder)trans-129.3103.5168.2-175.416.9000108.8D112 T113D110-D112 PolarHBondContact O-N 2.81Å; D110-T113 PolarHBondContact N-O 3.45Å; D110-T113 PolarHBondContact O-N 2.79Å
111G94Very high96.5Very high49 Ų4943 Ų4351%0.50526%0.26SS..THydrogen-bonded Turntrans55.1-109.5-173.400000113.1R131G111-R131 PolarHBondContact O-NH2 3.42Å
112D95.5Very high96.6Very high101 Ų10147.9 Ų47.954%0.5429%0.286SS..THydrogen-bonded Turntrans-101.210.3-178.9-66.9-31.2000113.7D110 K130 R131D110-D112 PolarHBondContact O-N 2.81Å; D112-K130 CarbonylContact O-C 3.58Å; D112-K130 WeakPolarHBondContact O-CA 3.5Å; D112-R131 HydrophobicContact CB-CB 3.94Å; D112-R131 PolarHBondContact O-N 2.86Å; D112-R131 WeakPolarHBondContact OD1-CD 3.47Å; D112-R131 IonicContact OD1-NE 2.87Å; D112-R131 PolarHBondContact OD1-NE 2.93Å
113T96.5Very high96.6Very high65 Ų6545.5 Ų45.540%0.39927%0.271SS..EExtended strand (participates in β ladder)trans-114.3132.8173.8-55.20000110.3V109 D110 Y129V109-T113 WeakPolarHBondContact CA-O 3.36Å; D110-T113 PolarHBondContact N-O 3.45Å; D110-T113 PolarHBondContact O-N 2.79Å; T113-Y129 WeakPolarHBondContact CA-O 3.39Å
114M97.5Very high96.6Very high1 Ų148.1 Ų48.11%0.00529%0.287CS..EExtended strand (participates in β ladder)trans-118.1115.6170.1-179.4-172.966.700109.3F4 W8 F42 R107 E108 V109 Y129F4-M114 HydrophobicContact CD1-SD 4.22Å; F4-M114 HydrophobicContact CE1-SD 4.28Å; W8-M114 HydrophobicContact CB-CE 4.18Å; W8-M114 HydrophobicContact CD2-CB 4.06Å; W8-M114 HydrophobicContact CE3-CB 3.56Å; W8-M114 HydrophobicContact CG-CE 4.27Å; W8-M114 HydrophobicContact CH2-CB 4.12Å; W8-M114 HydrophobicContact CZ3-CB 3.6Å; F42-M114 HydrophobicContact CE2-CE 4.29Å; F42-M114 HydrophobicContact CE2-SD 3.92Å; R107-M114 HydrophobicContact CB-CG 4.48Å; R107-M114 HydrophobicContact CB-SD 4.29Å; E108-M114 CarbonylContact O-C 3.6Å; E108-M114 WeakPolarHBondContact O-CA 3.47Å; V109-M114 HydrophobicContact CG2-CB 4.05Å; V109-M114 HydrophobicContact CG2-CG 3.9Å; V109-M114 HydrophobicContact CG2-SD 4.49Å; M114-Y129 HydrophobicContact CE-CD1 4.22Å; M114-Y129 HydrophobicContact CE-CD2 3.53Å; M114-Y129 HydrophobicContact CE-CE2 4.15Å; M114-Y129 HydrophobicContact CE-CG 3.6Å; M114-Y129 PolarHBondContact N-O 3.06Å; M114-Y129 PolarHBondContact O-N 3.18Å
115K97.9Very high96.6Very high87 Ų8745.9 Ų45.938%0.37827%0.273SS..EExtended strand (participates in β ladder)trans-89.1122.5172.5-176.6179.6178.7-1750109.2R107 E108 I126R107-K115 WeakPolarHBondContact CA-O 3.33Å; E108-K115 PolarHBondContact N-O 3.26Å; E108-K115 PolarHBondContact O-N 3.16Å; K115-I126 HydrophobicContact CD-CG2 4.48Å; K115-I126 HydrophobicContact CG-CG2 4.01Å
116T97.6Very high96.6Very high6 Ų647.6 Ų47.64%0.03728%0.282CS..EExtended strand (participates in β ladder)trans-111.1114.5174.2-57.40000109.5I105 V106 R107 V118 I126 R127I105-T116 HydrophobicContact CG2-CG2 3.55Å; V106-T116 CarbonylContact O-C 3.51Å; V106-T116 WeakPolarHBondContact O-CA 3.48Å; R107-T116 HydrophobicContact CG-CG2 4.04Å; T116-V118 HydrophobicContact CG2-CG2 4.15Å; T116-I126 CarbonylContact O-C 3.54Å; T116-I126 WeakPolarHBondContact O-CA 3.3Å; T116-R127 WeakPolarHBondContact CA-O 3.35Å; T116-R127 WeakPolarHBondContact CB-O 3.34Å; T116-R127 PolarHBondContact N-O 2.99Å; T116-R127 PolarHBondContact O-N 3.37Å
117T98Very high96.5Very high26 Ų2647.4 Ų47.416%0.1628%0.279CS..EExtended strand (participates in β ladder)trans-101.1123.3175.5-53.10000108.7I105 V106 T124 A125I105-T117 CarbonylContact C-O 3.59Å; I105-T117 WeakPolarHBondContact CA-O 3.21Å; V106-T117 PolarHBondContact N-O 2.78Å; V106-T117 PolarHBondContact O-N 3.41Å; T117-T124 HydrophobicContact CG2-CG2 3.49Å; T117-T124 VanDerWaalsContact CG2-CG2 3.49Å; T117-A125 WeakPolarHBondContact CA-O 3.34Å
118V97.2Very high96.5Very high13 Ų1347.7 Ų47.78%0.07928%0.282CS..EExtended strand (participates in β ladder)trans-113.9120.9179.8-175.80000108.5V19 T103 V104 I105 T116 T124 A125V19-V118 HydrophobicContact CG1-CG1 3.84Å; T103-V118 HydrophobicContact CG2-CG1 3.75Å; V104-V118 WeakPolarHBondContact O-CA 3.36Å; I105-V118 HydrophobicContact CG1-CG1 4.22Å; I105-V118 HydrophobicContact CG1-CG2 4.33Å; I105-V118 HydrophobicContact CG2-CG2 4.27Å; T116-V118 HydrophobicContact CG2-CG2 4.15Å; V118-T124 CarbonylContact O-C 3.52Å; V118-T124 VanDerWaalsContact O-CA 3.28Å; V118-T124 WeakPolarHBondContact O-CA 3.19Å; V118-A125 PolarHBondContact N-O 3.42Å; V118-A125 PolarHBondContact O-N 3.33Å
119T97.7Very high96.5Very high44 Ų4445 Ų4527%0.2727%0.269SS..EExtended strand (participates in β ladder)trans-121.6130.3-179-59.70000110.5T103 V104 V123 T124T103-T119 WeakPolarHBondContact CA-O 3.13Å; V104-T119 PolarHBondContact N-O 2.92Å; V104-T119 PolarHBondContact O-N 2.76Å; T119-V123 CarbonylContact C-O 3.59Å; T119-V123 WeakPolarHBondContact CA-O 3.38Å; T119-T124 PolarHBondContact OG1-OG1 2.9Å
120V95.3Very high96.5Very high1 Ų150 Ų501%0.00629%0.289CS..EExtended strand (participates in β ladder)trans-133105.4175.9-1760000108.2V19 K22 L23 N101 T103 D122 V123V19-V120 HydrophobicContact CG1-CG2 3.84Å; K22-V120 HydrophobicContact CB-CG1 4.47Å; K22-V120 HydrophobicContact CG-CB 4.27Å; K22-V120 HydrophobicContact CG-CG1 3.77Å; L23-V120 HydrophobicContact CD1-CG2 4.24Å; L23-V120 HydrophobicContact CD2-CB 4.46Å; L23-V120 HydrophobicContact CD2-CG1 3.79Å; L23-V120 HydrophobicContact CD2-CG2 3.85Å; L23-V120 HydrophobicContact CG-CG1 4.31Å; L23-V120 HydrophobicContact CG-CG2 4.02Å; N101-V120 HydrophobicContact CB-CG1 4.21Å; T103-V120 HydrophobicContact CG2-CG2 3.69Å; V120-D122 PolarHBondContact O-N 2.95Å; V120-V123 PolarHBondContact N-O 2.79Å; V120-V123 PolarHBondContact O-N 3.26Å
121G93.1Very high96.5Very high62 Ų6246.7 Ų46.764%0.63927%0.266SS*.THydrogen-bonded Turntrans57.7-117.9-170.900000111.3
122D93.8Very high96.5Very high131 Ų13147.7 Ų47.770%0.70126%0.26SS*.THydrogen-bonded Turntrans-88.4-7.7179.859.8-49.3000114.1K22 V120K22-D122 IonicContact NZ-OD1 2.8Å; K22-D122 PolarHBondContact NZ-OD1 3.02Å; V120-D122 PolarHBondContact O-N 2.95Å
123V96.6Very high95.5Very high25 Ų2551.9 Ų51.915%0.15230%0.297CS..EExtended strand (participates in β ladder)trans-100.5131.2-174.7-172.10000110.5A18 V19 K22 T119 V120A18-V123 HydrophobicContact CB-CG1 3.69Å; V19-V123 HydrophobicContact CG2-CB 4.45Å; V19-V123 HydrophobicContact CG2-CG1 3.77Å; K22-V123 HydrophobicContact CB-CG2 4.31Å; K22-V123 HydrophobicContact CD-CG2 4.22Å; K22-V123 HydrophobicContact CG-CG2 4.27Å; T119-V123 CarbonylContact C-O 3.59Å; T119-V123 WeakPolarHBondContact CA-O 3.38Å; V120-V123 PolarHBondContact N-O 2.79Å; V120-V123 PolarHBondContact O-N 3.26Å
124T97.5Very high95.5Very high58 Ų5851.3 Ų51.336%0.35629%0.292SS..EExtended strand (participates in β ladder)trans-126.2137.1176.9-64.20000111.7N15 T117 V118 T119N15-T124 PolarHBondContact ND2-O 2.99Å; T117-T124 HydrophobicContact CG2-CG2 3.49Å; T117-T124 VanDerWaalsContact CG2-CG2 3.49Å; V118-T124 CarbonylContact O-C 3.52Å; V118-T124 VanDerWaalsContact O-CA 3.28Å; V118-T124 WeakPolarHBondContact O-CA 3.19Å; T119-T124 PolarHBondContact OG1-OG1 2.9Å
125A97.1Very high95.4Very high1 Ų153.9 Ų53.91%0.00831%0.307CS..EExtended strand (participates in β ladder)trans-119.9152171.100000110.9H14 F16 V19 T117 V118H14-A125 VanDerWaalsContact O-CA 3.3Å; H14-A125 WeakPolarHBondContact O-CA 3.49Å; H14-A125 WeakPolarHBondContact O-CB 3.43Å; F16-A125 HydrophobicContact CB-CB 4.28Å; F16-A125 HydrophobicContact CD2-CB 4.2Å; V19-A125 HydrophobicContact CB-CB 4.14Å; V19-A125 HydrophobicContact CG2-CB 3.48Å; V19-A125 VanDerWaalsContact CG2-CB 3.48Å; T117-A125 WeakPolarHBondContact CA-O 3.34Å; V118-A125 PolarHBondContact N-O 3.42Å; V118-A125 PolarHBondContact O-N 3.33Å
126I97.3Very high95.2Very high52 Ų5252.1 Ų52.127%0.26730%0.303SS..EExtended strand (participates in β ladder)trans-121.7127.6176.3-60173.4000108.3S13 H14 K115 T116S13-I126 CarbonylContact C-O 3.51Å; S13-I126 WeakPolarHBondContact CA-O 3.34Å; H14-I126 PolarHBondContact N-O 2.87Å; H14-I126 PolarHBondContact O-N 3.05Å; K115-I126 HydrophobicContact CD-CG2 4.48Å; K115-I126 HydrophobicContact CG-CG2 4.01Å; T116-I126 CarbonylContact O-C 3.54Å; T116-I126 WeakPolarHBondContact O-CA 3.3Å
127R96Very high95.1Very high24 Ų2454.8 Ų54.89%0.09132%0.319CS..EExtended strand (participates in β ladder)trans-122.8114.8175.3-62.6-167.279.7166.99.9109L10 E12 F16 T116 Y129L10-R127 HydrophobicContact CD1-CB 3.73Å; L10-R127 HydrophobicContact CD1-CG 4.32Å; E12-R127 CarbonylContact O-C 3.58Å; E12-R127 WeakPolarHBondContact O-CA 3.47Å; F16-R127 HydrophobicContact CD2-CG 4.34Å; F16-R127 VanDerWaalsContact CE1-NH1 3.3Å; T116-R127 WeakPolarHBondContact CA-O 3.35Å; T116-R127 WeakPolarHBondContact CB-O 3.34Å; T116-R127 PolarHBondContact N-O 2.99Å; T116-R127 PolarHBondContact O-N 3.37Å; R127-Y129 HydrophobicContact CB-CE2 3.77Å
128N97Very high94.9Very high29 Ų2956.6 Ų56.616%0.15533%0.329CS..EExtended strand (participates in β ladder)trans-95.3135.8177.4-59.6-33.8000109.4S11 E12S11-N128 PolarHBondContact N-O 2.88Å; S11-N128 PolarHBondContact OG-O 3.34Å; E12-N128 HydrophobicContact CB-CB 4.19Å; E12-N128 PolarHBondContact N-O 3.32Å; E12-N128 PolarHBondContact O-N 3.17Å; E12-N128 PolarHBondContact OE2-ND2 2.78Å
129Y97.2Very high94.7Very high16 Ų1659.5 Ų59.56%0.06335%0.345CS..EExtended strand (participates in β ladder)trans-120.8147.6175.9-63-108000109.6W8 K9 L10 P38 V40 T113 M114 R127W8-Y129 HydrophobicContact CB-CD1 4.29Å; W8-Y129 HydrophobicContact CB-CG 4.47Å; K9-Y129 CarbonylContact O-C 3.56Å; K9-Y129 VanDerWaalsContact O-CA 3.23Å; K9-Y129 WeakPolarHBondContact O-CA 3.43Å; L10-Y129 VanDerWaalsContact CA-CD1 3.48Å; L10-Y129 HydrophobicContact CB-CD1 4Å; L10-Y129 HydrophobicContact CB-CE1 3.75Å; L10-Y129 HydrophobicContact CD1-CD1 4.36Å; L10-Y129 HydrophobicContact CD1-CD2 4.17Å; L10-Y129 HydrophobicContact CD1-CE1 3.91Å; L10-Y129 HydrophobicContact CD1-CE2 3.73Å; L10-Y129 HydrophobicContact CD1-CG 4.45Å; L10-Y129 HydrophobicContact CG-CE1 4.49Å; P38-Y129 HydrophobicContact CG-CE1 4.33Å; V40-Y129 HydrophobicContact CG2-CE1 3.91Å; T113-Y129 WeakPolarHBondContact CA-O 3.39Å; M114-Y129 HydrophobicContact CE-CD1 4.22Å; M114-Y129 HydrophobicContact CE-CD2 3.53Å; M114-Y129 HydrophobicContact CE-CE2 4.15Å; M114-Y129 HydrophobicContact CE-CG 3.6Å; M114-Y129 PolarHBondContact N-O 3.06Å; M114-Y129 PolarHBondContact O-N 3.18Å; R127-Y129 HydrophobicContact CB-CE2 3.77Å
130K97.4Very high94.5Very high119 Ų11960.6 Ų60.652%0.51735%0.351SS..EExtended strand (participates in β ladder)trans-109.7142.3171.1-68.2-173.6178.7-175.90110.2W8 K9 D112 L132W8-K130 CarbonylContact C-O 3.58Å; W8-K130 WeakPolarHBondContact CA-O 3.38Å; K9-K130 PolarHBondContact N-O 3.06Å; K9-K130 PolarHBondContact O-N 2.82Å; D112-K130 CarbonylContact O-C 3.58Å; D112-K130 WeakPolarHBondContact O-CA 3.5Å; K130-L132 PolarHBondContact O-N 2.8Å
131R96.7Very high94.5Very high70 Ų7065.2 Ų65.226%0.26438%0.377SS..EExtended strand (participates in β ladder)trans-60.7132.9172.6-168.9-177.8-60-79.9-1.7109.3S3 L5 K7 W8 G111 D112S3-R131 PolarHBondContact O-NH2 3.13Å; L5-R131 PolarHBondContact O-NH1 2.79Å; K7-R131 CarbonylContact O-C 3.6Å; K7-R131 WeakPolarHBondContact O-CA 3.37Å; W8-R131 HydrophobicContact CE3-CB 4.15Å; W8-R131 HydrophobicContact CH2-CB 4.33Å; W8-R131 VanDerWaalsContact CZ2-CZ 3.46Å; W8-R131 HydrophobicContact CZ3-CB 3.96Å; G111-R131 PolarHBondContact O-NH2 3.42Å; D112-R131 HydrophobicContact CB-CB 3.94Å; D112-R131 PolarHBondContact O-N 2.86Å; D112-R131 WeakPolarHBondContact OD1-CD 3.47Å; D112-R131 IonicContact OD1-NE 2.87Å; D112-R131 PolarHBondContact OD1-NE 2.93Å
132L92.5Very high94.6Very high71 Ų7165.4 Ų65.437%0.37236%0.356SS..EExtended strand (participates in β ladder)trans-85.9122.6166.3-67.1177.8000107.7K7 K9 T39 K130K7-L132 HydrophobicContact CB-CB 3.97Å; K7-L132 HydrophobicContact CB-CD1 4.17Å; K7-L132 HydrophobicContact CB-CG 4.48Å; K7-L132 PolarHBondContact O-N 2.98Å; K9-L132 HydrophobicContact CB-CD1 4.03Å; K9-L132 HydrophobicContact CB-CD2 3.77Å; K9-L132 HydrophobicContact CB-CG 3.84Å; K9-L132 HydrophobicContact CD-CD2 4.11Å; T39-L132 HydrophobicContact CG2-CD1 3.73Å; K130-L132 PolarHBondContact O-N 2.8Å
133S75.8Confident94.7Very high189 Ų18959.5 Ų59.5100%1.32232%0.324SS*.  trans-61.90172.858.70000112.3

Retrieved 133 of 133 residues in 110.1 ms (Link to these results)

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