X5J4W0_MOUSE Loading...

IgA heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4W0, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 92 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
1G61.7Low84.6Confident114 Ų11497.6 Ų97.6100%1.17559%0.588SS**  0162.4000000109.3
2G75.8Confident85.6Confident48 Ų4890.9 Ų90.950%0.49555%0.546SS..  trans-124.5166.3-179.100000112.3L10G2-L10 WeakPolarHBondContact O-CD2 3.31Å
3L78.3Confident86.6Confident188 Ų18889.5 Ų89.598%0.98454%0.543SS*.  trans-77.8129.4172.2-66.1171000109.4
4V82.8Confident87.3Confident65 Ų6584.3 Ų84.339%0.39451%0.512SS..  trans-133.4142179.1-176.50000108.9L10 L80V4-L10 HydrophobicContact CG2-CB 3.98Å; V4-L10 HydrophobicContact CG2-CD1 4.02Å; V4-L10 HydrophobicContact CG2-CD2 4.27Å; V4-L10 HydrophobicContact CG2-CG 4.31Å; V4-L80 HydrophobicContact CB-CD1 4.24Å; V4-L80 HydrophobicContact CG1-CD1 4.32Å
5Q83Confident88Confident165 Ų16583.7 Ų83.777%0.77152%0.52SS*.  trans-67.5151.7175.7-66.8-169.46.700111.2G8Q5-G8 PolarHBondContact O-N 3.12Å
6P81.8Confident88.4Confident79 Ų7979.6 Ų79.651%0.51350%0.496SS..THydrogen-bonded Turntrans-52149.4170.3-24.734.1000111.7G8 L80P6-G8 PolarHBondContact O-N 2.99Å; P6-L80 CarbonylContact C-O 3.44Å
7K87.9Confident88.8Confident180 Ų18081.1 Ų81.178%0.78351%0.511SS*.THydrogen-bonded Turntrans69.4-8.1-169.4-50.2177.4179.9178.40115.2L80K7-L80 PolarHBondContact N-O 2.83Å
8G92.1Very high89.1Confident22 Ų2281.5 Ų81.523%0.22753%0.533CS..  trans-72.7177.1171.500000113Q5 P6 N79 L80Q5-G8 PolarHBondContact O-N 3.12Å; P6-G8 PolarHBondContact O-N 2.99Å; G8-N79 PolarHBondContact O-N 3.42Å; G8-L80 PolarHBondContact O-N 2.69Å; G8-L80 VanDerWaalsContact O-N 3.09Å
9S94.8Very high89.2Confident63 Ų6380.1 Ų80.144%0.44152%0.517SS..  trans-121.2145.5173.1-640000110.8M77 N78S9-M77 CarbonylContact C-O 3.51Å; S9-M77 WeakPolarHBondContact CA-O 3.49Å; S9-N78 WeakPolarHBondContact CB-OD1 3.25Å; S9-N78 WeakPolarHBondContact OG-CA 3.36Å; S9-N78 PolarHBondContact OG-OD1 3.04Å
10L95.3Very high89.4Confident37 Ų3779.9 Ų79.919%0.19452%0.518CS..EExtended strand (participates in β ladder)trans-138.8137.7175.5177.662.2000109.5G2 V4 I12 M77 L80G2-L10 WeakPolarHBondContact O-CD2 3.31Å; V4-L10 HydrophobicContact CG2-CB 3.98Å; V4-L10 HydrophobicContact CG2-CD1 4.02Å; V4-L10 HydrophobicContact CG2-CD2 4.27Å; V4-L10 HydrophobicContact CG2-CG 4.31Å; L10-I12 HydrophobicContact CD2-CG2 3.89Å; L10-I12 HydrophobicContact CG-CG2 4.02Å; L10-M77 HydrophobicContact CB-CE 3.86Å; L10-M77 HydrophobicContact CD2-CE 3.63Å; L10-M77 HydrophobicContact CG-CE 3.77Å; L10-M77 PolarHBondContact N-O 3.32Å; L10-M77 WeakPolarHBondContact O-CB 3.49Å; L10-M77 PolarHBondContact O-N 2.8Å; L10-L80 HydrophobicContact CB-CD1 3.93Å
11K96.7Very high89.7Confident113 Ų11376.4 Ų76.449%0.49150%0.495SS..EExtended strand (participates in β ladder)trans-105.6124.3166.7-165.7177.4177.1-173.50108.8Y74 L75K11-Y74 VanDerWaalsContact CE-CD1 3.45Å; K11-L75 WeakPolarHBondContact CA-O 3.26Å
12I97.4Very high91.1Very high17 Ų1774.2 Ų74.29%0.08746%0.456CS..EExtended strand (participates in β ladder)trans-107.9151.516960.2175.8000109.8L10 W28 Y74 L75 M77 Y88L10-I12 HydrophobicContact CD2-CG2 3.89Å; L10-I12 HydrophobicContact CG-CG2 4.02Å; I12-W28 HydrophobicContact CB-CH2 4.42Å; I12-W28 HydrophobicContact CD1-CD2 4.38Å; I12-W28 HydrophobicContact CD1-CE3 3.88Å; I12-W28 HydrophobicContact CD1-CH2 3.71Å; I12-W28 HydrophobicContact CD1-CZ2 4.22Å; I12-W28 HydrophobicContact CD1-CZ3 3.52Å; I12-W28 HydrophobicContact CG1-CH2 3.84Å; I12-W28 HydrophobicContact CG1-CZ2 4.05Å; I12-W28 HydrophobicContact CG1-CZ3 4.2Å; I12-Y74 WeakPolarHBondContact O-CA 3.46Å; I12-L75 HydrophobicContact CD1-CB 4.23Å; I12-L75 HydrophobicContact CD1-CD2 4.18Å; I12-L75 HydrophobicContact CG1-CB 3.75Å; I12-L75 PolarHBondContact N-O 2.88Å; I12-L75 PolarHBondContact O-N 3.26Å; I12-M77 HydrophobicContact CD1-CE 4.1Å; I12-M77 HydrophobicContact CD1-SD 4.35Å; I12-M77 HydrophobicContact CG1-CE 4.08Å; I12-M77 HydrophobicContact CG2-CE 3.8Å; I12-Y88 HydrophobicContact CD1-CD1 4.11Å; I12-Y88 HydrophobicContact CD1-CG 3.85Å
13S97.8Very high91.9Very high72 Ų7275 Ų7550%0.50345%0.451SS..EExtended strand (participates in β ladder)trans-130.2156.7-179.258.70000111.1L73S13-L73 CarbonylContact C-O 3.47Å; S13-L73 VanDerWaalsContact CA-O 3.23Å; S13-L73 WeakPolarHBondContact CA-O 3.44Å
14C97.4Very high92.7Very high17 Ų1770.8 Ų70.812%0.11542%0.423CS..EExtended strand (participates in β ladder)trans-143.7124.1174.21640000109.8W28 M72 L73 C90C14-W28 HydrophobicContact CB-CH2 3.85Å; C14-W28 HydrophobicContact CB-CZ2 4.07Å; C14-M72 WeakPolarHBondContact O-CA 2.95Å; C14-L73 HydrophobicContact CB-CB 4.36Å; C14-L73 PolarHBondContact N-O 2.8Å; C14-L73 PolarHBondContact O-N 3.19Å; C14-C90 HydrophobicContact CB-CB 3.42Å; C14-C90 VanDerWaalsContact CB-CB 3.42Å; C14-C90 WeakPolarHBondContact CB-SG 3.42Å; C14-C90 WeakPolarHBondContact SG-CB 3.38Å; C14-C90 CovalentContact SG-SG 2.01Å; C14-C90 PolarHBondContact SG-SG 3.15Å
15A96.9Very high93.4Very high75 Ų7569.2 Ų69.262%0.6242%0.417SS*.EExtended strand (participates in β ladder)trans-84.3131.617000000109.3M72A15-M72 WeakPolarHBondContact CA-SD 3.35Å; A15-M72 HydrophobicContact CB-SD 3.55Å; A15-M72 VanDerWaalsContact CB-SD 3.55Å
16A94.9Very high94.1Very high18 Ų1861.5 Ų61.515%0.14938%0.381CS..  trans-103.2153.7174.300000111.1F19 F21 T71A16-F19 HydrophobicContact CB-CE1 3.84Å; A16-F19 HydrophobicContact CB-CZ 3.6Å; A16-F21 HydrophobicContact CB-CD2 3.55Å; A16-F21 HydrophobicContact CB-CE2 3.82Å; A16-T71 HydrophobicContact CB-CG2 3.87Å; A16-T71 PolarHBondContact N-O 3.3Å; A16-T71 WeakPolarHBondContact O-CG2 3.46Å
17S94.6Very high94.9Very high106 Ų10658.8 Ų58.874%0.74136%0.362SS*.  trans-153.7161.9175.463.50000110.1F19S17-F19 VanDerWaalsContact O-CD1 3.26Å; S17-F19 WeakPolarHBondContact O-CD1 3.31Å
18G94.1Very high95.4Very high88 Ų8850.5 Ų50.591%0.90733%0.326SS*.SBendtrans81.310.3176.300000115.8
19F92.4Very high95.7Very high54 Ų5450.3 Ų50.324%0.23732%0.32CS..SBendtrans-158.2164.9173.562.8-84.9000113.1A16 S17 F21 Y24 M26 R92A16-F19 HydrophobicContact CB-CE1 3.84Å; A16-F19 HydrophobicContact CB-CZ 3.6Å; S17-F19 VanDerWaalsContact O-CD1 3.26Å; S17-F19 WeakPolarHBondContact O-CD1 3.31Å; F19-F21 VanDerWaalsContact C-N 3.31Å; F19-F21 HydrophobicContact CE2-CB 4.17Å; F19-F21 AromaticContact CE2-CD2 3.89Å; F19-F21 HydrophobicContact CE2-CD2 3.89Å; F19-F21 HydrophobicContact CE2-CG 4.49Å; F19-F21 HydrophobicContact CZ-CD2 4.02Å; F19-F21 PolarHBondContact O-N 3.1Å; F19-Y24 HydrophobicContact CB-CE2 4.4Å; F19-Y24 AromaticContact CD2-CD2 3.74Å; F19-Y24 HydrophobicContact CD2-CD2 3.74Å; F19-Y24 HydrophobicContact CD2-CE2 4.37Å; F19-Y24 HydrophobicContact CD2-CG 4.17Å; F19-Y24 HydrophobicContact CE2-CD2 4.47Å; F19-M26 HydrophobicContact CE2-SD 3.79Å; F19-M26 HydrophobicContact CZ-CE 4Å; F19-M26 HydrophobicContact CZ-SD 3.73Å; F19-R92 HydrophobicContact CD2-CG 4.3Å; F19-R92 HydrophobicContact CE2-CB 4.35Å; F19-R92 HydrophobicContact CE2-CG 3.87Å; F19-R92 HydrophobicContact CZ-CB 4.07Å; F19-R92 HydrophobicContact CZ-CG 4.1Å
20S93.1Very high95.8Very high76 Ų7648.2 Ų48.253%0.53130%0.303SS..  trans-73.476.9177-53.60000112.3N22 T23 Y24S20-N22 VanDerWaalsContact C-N 3.31Å; S20-N22 PolarHBondContact O-N 3.12Å; S20-N22 VanDerWaalsContact O-N 3.12Å; S20-N22 PolarHBondContact O-OD1 2.86Å; S20-T23 PolarHBondContact O-N 3.14Å; S20-T23 PolarHBondContact O-OG1 2.91Å; S20-Y24 WeakPolarHBondContact O-CD2 3.14Å
21F94.3Very high95.9Very high7 Ų750.1 Ų50.13%0.03131%0.311CS..G310 helixtrans-43.7-49.8-171.4-177.3-104.5000114.4A16 F19 T23 Y24 M26 R66 D68 T71 L73A16-F21 HydrophobicContact CB-CD2 3.55Å; A16-F21 HydrophobicContact CB-CE2 3.82Å; F19-F21 VanDerWaalsContact C-N 3.31Å; F19-F21 HydrophobicContact CE2-CB 4.17Å; F19-F21 AromaticContact CE2-CD2 3.89Å; F19-F21 HydrophobicContact CE2-CD2 3.89Å; F19-F21 HydrophobicContact CE2-CG 4.49Å; F19-F21 HydrophobicContact CZ-CD2 4.02Å; F19-F21 PolarHBondContact O-N 3.1Å; F21-T23 PolarHBondContact O-N 3.34Å; F21-Y24 PolarHBondContact O-N 3.22Å; F21-Y24 VanDerWaalsContact O-N 3.11Å; F21-M26 HydrophobicContact CD2-CE 4.49Å; F21-M26 HydrophobicContact CD2-CG 4.1Å; F21-M26 HydrophobicContact CD2-SD 3.95Å; F21-M26 HydrophobicContact CE2-CE 4.04Å; F21-M26 HydrophobicContact CE2-CG 3.53Å; F21-M26 HydrophobicContact CE2-SD 3.81Å; F21-M26 HydrophobicContact CZ-CG 4.06Å; F21-R66 HydrophobicContact CE1-CB 4.17Å; F21-R66 VanDerWaalsContact CE1-NH2 3.32Å; F21-R66 HydrophobicContact CZ-CB 4.22Å; F21-R66 PolarHBondContact O-NH2 3.47Å; F21-D68 WeakPolarHBondContact CD1-OD1 3.16Å; F21-D68 VanDerWaalsContact CE1-OD1 3.25Å; F21-D68 WeakPolarHBondContact CE1-OD1 3.36Å; F21-T71 HydrophobicContact CB-CG2 3.66Å; F21-T71 HydrophobicContact CD1-CG2 4.27Å; F21-T71 HydrophobicContact CD2-CG2 4.05Å; F21-T71 HydrophobicContact CG-CG2 3.77Å; F21-L73 HydrophobicContact CZ-CB 4.3Å
22N92.6Very high95.9Very high69 Ų6945.6 Ų45.637%0.36929%0.294SS..G310 helixtrans-55-24.7-178.266.3-8.2000115.7S20 G45 K46 D68S20-N22 VanDerWaalsContact C-N 3.31Å; S20-N22 PolarHBondContact O-N 3.12Å; S20-N22 VanDerWaalsContact O-N 3.12Å; S20-N22 PolarHBondContact O-OD1 2.86Å; N22-G45 WeakPolarHBondContact O-CA 3.46Å; N22-K46 PolarHBondContact O-N 2.86Å; N22-D68 WeakPolarHBondContact CA-OD2 3.33Å; N22-D68 HydrophobicContact CB-CB 4.13Å; N22-D68 WeakPolarHBondContact CB-OD2 2.97Å
23T92.1Very high95.8Very high63 Ų6350.6 Ų50.639%0.38733%0.328SS..G310 helixtrans-92.3-24.9-178.662.10000113.5S20 F21 F47S20-T23 PolarHBondContact O-N 3.14Å; S20-T23 PolarHBondContact O-OG1 2.91Å; F21-T23 PolarHBondContact O-N 3.34Å; T23-F47 HydrophobicContact CG2-CE2 3.99Å
24Y94.7Very high95.7Very high101 Ų10151.7 Ų51.740%0.39635%0.35SS..SBendtrans-90.6148.3-177.4-71-93.9000111.7F19 S20 F21 R66 R92F19-Y24 HydrophobicContact CB-CE2 4.4Å; F19-Y24 AromaticContact CD2-CD2 3.74Å; F19-Y24 HydrophobicContact CD2-CD2 3.74Å; F19-Y24 HydrophobicContact CD2-CE2 4.37Å; F19-Y24 HydrophobicContact CD2-CG 4.17Å; F19-Y24 HydrophobicContact CE2-CD2 4.47Å; S20-Y24 WeakPolarHBondContact O-CD2 3.14Å; F21-Y24 PolarHBondContact O-N 3.22Å; F21-Y24 VanDerWaalsContact O-N 3.11Å; Y24-R66 PolarHBondContact O-NH1 2.81Å; Y24-R92 HydrophobicContact CD1-CG 3.83Å; Y24-R92 HydrophobicContact CG-CG 3.88Å; Y24-R92 VanDerWaalsContact CZ-NH1 3.32Å
25A96.8Very high95.6Very high31 Ų3156.5 Ų56.526%0.25637%0.369SS..  trans-69.2150.4162.700000109.2R42 I43A25-R42 HydrophobicContact CB-CG 4.25Å; A25-I43 WeakPolarHBondContact CA-O 3.43Å
26M98.1Very high95.6Very high4 Ų455.4 Ų55.42%0.0237%0.365CS..EExtended strand (participates in β ladder)trans-126.8144.9174.8-63.4-56.6-58.800108.8F19 F21 R42 I43 L73 R92F19-M26 HydrophobicContact CE2-SD 3.79Å; F19-M26 HydrophobicContact CZ-CE 4Å; F19-M26 HydrophobicContact CZ-SD 3.73Å; F21-M26 HydrophobicContact CD2-CE 4.49Å; F21-M26 HydrophobicContact CD2-CG 4.1Å; F21-M26 HydrophobicContact CD2-SD 3.95Å; F21-M26 HydrophobicContact CE2-CE 4.04Å; F21-M26 HydrophobicContact CE2-CG 3.53Å; F21-M26 HydrophobicContact CE2-SD 3.81Å; F21-M26 HydrophobicContact CZ-CG 4.06Å; M26-R42 CarbonylContact O-C 3.58Å; M26-R42 VanDerWaalsContact O-CA 3.3Å; M26-R42 WeakPolarHBondContact O-CA 3.4Å; M26-I43 HydrophobicContact CB-CG2 4.09Å; M26-I43 PolarHBondContact N-O 2.99Å; M26-I43 PolarHBondContact O-N 3.49Å; M26-L73 HydrophobicContact CB-CD1 3.64Å; M26-L73 HydrophobicContact CB-CD2 3.87Å; M26-L73 HydrophobicContact CB-CG 4.33Å; M26-L73 HydrophobicContact CE-CD2 4.49Å; M26-L73 HydrophobicContact CG-CD1 4.34Å; M26-R92 HydrophobicContact CE-CB 4.25Å; M26-R92 HydrophobicContact SD-CB 3.98Å; M26-R92 HydrophobicContact SD-CG 4.07Å
27N98.3Very high95.7Very high22 Ų2260.3 Ų60.312%0.11839%0.388CS..EExtended strand (participates in β ladder)trans-129.9151.8-175.9-48.1-94.9000110.5W39 A41 R42 C90 V91 R92N27-W39 PolarHBondContact OD1-NE1 2.82Å; N27-A41 CarbonylContact C-O 3.5Å; N27-A41 WeakPolarHBondContact CA-O 3.42Å; N27-R42 VanDerWaalsContact OD1-CB 3.31Å; N27-R42 WeakPolarHBondContact OD1-CB 3.41Å; N27-R42 WeakPolarHBondContact OD1-CD 3.33Å; N27-R42 VanDerWaalsContact OD1-CG 3.22Å; N27-R42 WeakPolarHBondContact OD1-CG 3.32Å; N27-C90 CarbonylContact O-C 3.44Å; N27-C90 WeakPolarHBondContact O-CA 3.43Å; N27-V91 HydrophobicContact CB-CG2 3.72Å; N27-V91 PolarHBondContact N-O 3.06Å; N27-V91 PolarHBondContact ND2-O 2.82Å; N27-V91 PolarHBondContact O-N 2.62Å; N27-R92 PolarHBondContact ND2-OXT 2.92Å; N27-R92 VanDerWaalsContact ND2-OXT 3.08Å
28W98.6Very high95.8Very high6 Ų658.3 Ų58.32%0.02337%0.367CS..EExtended strand (participates in β ladder)trans-104.8133.1160.6-75.9100.3000109.2I12 C14 V40 A41 L73 Y74 L75 Y89 C90I12-W28 HydrophobicContact CB-CH2 4.42Å; I12-W28 HydrophobicContact CD1-CD2 4.38Å; I12-W28 HydrophobicContact CD1-CE3 3.88Å; I12-W28 HydrophobicContact CD1-CH2 3.71Å; I12-W28 HydrophobicContact CD1-CZ2 4.22Å; I12-W28 HydrophobicContact CD1-CZ3 3.52Å; I12-W28 HydrophobicContact CG1-CH2 3.84Å; I12-W28 HydrophobicContact CG1-CZ2 4.05Å; I12-W28 HydrophobicContact CG1-CZ3 4.2Å; C14-W28 HydrophobicContact CB-CH2 3.85Å; C14-W28 HydrophobicContact CB-CZ2 4.07Å; W28-V40 HydrophobicContact CB-CB 4.26Å; W28-V40 WeakPolarHBondContact O-CB 3.22Å; W28-V40 PolarHBondContact O-N 2.87Å; W28-A41 PolarHBondContact N-O 2.96Å; W28-A41 PolarHBondContact O-N 2.98Å; W28-L73 HydrophobicContact CD2-CD2 4.37Å; W28-L73 HydrophobicContact CG-CD2 4.45Å; W28-L73 HydrophobicContact CZ2-CD2 4.2Å; W28-L73 HydrophobicContact CZ2-CG 4.35Å; W28-L73 VanDerWaalsContact NE1-CD2 3.35Å; W28-Y74 PolarHBondContact NE1-O 2.91Å; W28-L75 HydrophobicContact CB-CD2 4.19Å; W28-L75 HydrophobicContact CD2-CB 4.18Å; W28-L75 HydrophobicContact CD2-CD2 4.27Å; W28-L75 HydrophobicContact CG-CB 4.2Å; W28-L75 HydrophobicContact CG-CD1 4.48Å; W28-L75 HydrophobicContact CG-CD2 3.96Å; W28-L75 HydrophobicContact CG-CG 4.46Å; W28-L75 HydrophobicContact CZ2-CB 4.3Å; W28-Y89 WeakPolarHBondContact CA-O 3.35Å; W28-C90 HydrophobicContact CE3-CB 4.35Å; W28-C90 HydrophobicContact CH2-CB 4.2Å; W28-C90 HydrophobicContact CZ2-CB 4.41Å; W28-C90 HydrophobicContact CZ3-CB 4.16Å
29V98.4Very high96Very high18 Ų1858.9 Ų58.911%0.10934%0.342CS..EExtended strand (participates in β ladder)trans-123.7145173.8178.20000107.1L37 E38 Y88 Y89 V91V29-L37 HydrophobicContact CG1-CB 3.76Å; V29-L37 HydrophobicContact CG1-CD2 3.65Å; V29-L37 HydrophobicContact CG1-CG 4.22Å; V29-E38 CarbonylContact C-O 3.51Å; V29-E38 VanDerWaalsContact CA-O 3.31Å; V29-E38 WeakPolarHBondContact CA-O 3.39Å; V29-E38 WeakPolarHBondContact CG1-O 3.4Å; V29-Y88 CarbonylContact O-C 3.59Å; V29-Y88 WeakPolarHBondContact O-CA 3.48Å; V29-Y89 PolarHBondContact N-O 2.98Å; V29-Y89 PolarHBondContact O-N 2.96Å; V29-V91 HydrophobicContact CG2-CG2 3.72Å
30R97.6Very high96.3Very high19 Ų1956.3 Ų56.37%0.07233%0.33CS..EExtended strand (participates in β ladder)trans-124154.7175.573.9-178.6-178.3-176.33.3112.1E38 V40 D84 A86 M87 Y88R30-E38 HydrophobicContact CG-CB 4.08Å; R30-E38 IonicContact CZ-OE2 3.1Å; R30-E38 PolarHBondContact N-O 3.09Å; R30-E38 IonicContact NE-OE2 2.91Å; R30-E38 PolarHBondContact NE-OE2 3.16Å; R30-E38 VanDerWaalsContact NE-OE2 3.1Å; R30-E38 IonicContact NH2-OE2 3.62Å; R30-E38 PolarHBondContact NH2-OE2 2.68Å; R30-E38 PolarHBondContact O-N 3.23Å; R30-V40 HydrophobicContact CB-CG2 3.81Å; R30-V40 HydrophobicContact CG-CG2 3.56Å; R30-D84 IonicContact NH1-OD1 3.19Å; R30-D84 PolarHBondContact NH1-OD1 2.86Å; R30-D84 VanDerWaalsContact NH1-OD1 3.1Å; R30-A86 HydrophobicContact CB-CB 3.9Å; R30-A86 HydrophobicContact CG-CB 4.23Å; R30-M87 CarbonylContact C-O 3.54Å; R30-M87 WeakPolarHBondContact CA-O 3.38Å; R30-Y88 HydrophobicContact CB-CD1 3.87Å; R30-Y88 HydrophobicContact CB-CD2 4.46Å; R30-Y88 HydrophobicContact CB-CE1 3.78Å; R30-Y88 HydrophobicContact CB-CE2 4.37Å; R30-Y88 HydrophobicContact CB-CG 4.21Å; R30-Y88 HydrophobicContact CG-CE1 4.5Å
31Q97.7Very high96.5Very high77 Ų7752.7 Ų52.736%0.3631%0.305SS..EExtended strand (participates in β ladder)trans-133.9111.7172.8-168176.323.300109.8K35 L37 A86 M87 Y89Q31-K35 VanDerWaalsContact CG-O 3.31Å; Q31-K35 WeakPolarHBondContact CG-O 3.49Å; Q31-K35 PolarHBondContact NE2-O 2.96Å; Q31-K35 VanDerWaalsContact NE2-O 3.12Å; Q31-L37 HydrophobicContact CB-CD2 4.04Å; Q31-A86 WeakPolarHBondContact O-CB 3.1Å; Q31-M87 PolarHBondContact N-O 3.1Å; Q31-M87 PolarHBondContact O-N 3.16Å; Q31-Y89 HydrophobicContact CB-CE2 4.02Å
32A96.4Very high96.7Very high17 Ų1755.7 Ų55.714%0.1432%0.316CS..  trans-79.7154.9171.100000110.3G34 K35 A86A32-G34 PolarHBondContact O-N 3.15Å; A32-K35 HydrophobicContact CB-CB 4.22Å; A32-K35 HydrophobicContact CB-CD 4.06Å; A32-K35 HydrophobicContact CB-CG 4.18Å; A32-K35 PolarHBondContact O-N 2.74Å; A32-A86 HydrophobicContact CB-CB 4.31Å
33P95.4Very high97Very high123 Ų12352.8 Ų52.880%0.79930%0.3SS*.THydrogen-bonded Turntrans-53.2127.6175.9-2634.9000112K35P33-K35 PolarHBondContact O-N 3.22Å
34G95.9Very high97.3Very high94 Ų9453.5 Ų53.597%0.96930%0.296SS*.THydrogen-bonded Turntrans744.9-178.900000115.6A32A32-G34 PolarHBondContact O-N 3.15Å
35K95.2Very high97.3Very high119 Ų11948.7 Ų48.752%0.51728%0.278SS..  trans-110.9161.3176.3-62-163.1-178.4-179.30112.6Q31 A32 P33Q31-K35 VanDerWaalsContact CG-O 3.31Å; Q31-K35 WeakPolarHBondContact CG-O 3.49Å; Q31-K35 PolarHBondContact NE2-O 2.96Å; Q31-K35 VanDerWaalsContact NE2-O 3.12Å; A32-K35 HydrophobicContact CB-CB 4.22Å; A32-K35 HydrophobicContact CB-CD 4.06Å; A32-K35 HydrophobicContact CB-CG 4.18Å; A32-K35 PolarHBondContact O-N 2.74Å; P33-K35 PolarHBondContact O-N 3.22Å
36G95.9Very high97.2Very high51 Ų5153.3 Ų53.353%0.52629%0.292SS..  trans-72.5178.9169.200000112.7
37L96.9Very high96.9Very high121 Ų12161.2 Ų61.263%0.63433%0.327SS*.EExtended strand (participates in β ladder)trans-71.2129.7173.7-71.1167.4000110.5V29 Q31 Y89V29-L37 HydrophobicContact CG1-CB 3.76Å; V29-L37 HydrophobicContact CG1-CD2 3.65Å; V29-L37 HydrophobicContact CG1-CG 4.22Å; Q31-L37 HydrophobicContact CB-CD2 4.04Å; L37-Y89 HydrophobicContact CD2-CD2 4.25Å; L37-Y89 HydrophobicContact CD2-CE2 4.36Å
38E97.4Very high96.8Very high65 Ų6563.7 Ų63.730%0.30434%0.339SS..EExtended strand (participates in β ladder)trans-116.2125.7176.6-67.3177.7-175.700109.6V29 R30V29-E38 CarbonylContact C-O 3.51Å; V29-E38 VanDerWaalsContact CA-O 3.31Å; V29-E38 WeakPolarHBondContact CA-O 3.39Å; V29-E38 WeakPolarHBondContact CG1-O 3.4Å; R30-E38 HydrophobicContact CG-CB 4.08Å; R30-E38 IonicContact CZ-OE2 3.1Å; R30-E38 PolarHBondContact N-O 3.09Å; R30-E38 IonicContact NE-OE2 2.91Å; R30-E38 PolarHBondContact NE-OE2 3.16Å; R30-E38 VanDerWaalsContact NE-OE2 3.1Å; R30-E38 IonicContact NH2-OE2 3.62Å; R30-E38 PolarHBondContact NH2-OE2 2.68Å; R30-E38 PolarHBondContact O-N 3.23Å
39W98.1Very high96.7Very high100 Ų10070.3 Ų70.338%0.37938%0.376SS..EExtended strand (participates in β ladder)trans-70.1136.1172.1176.790.4000110.7N27 A41 R42 Y54 V55N27-W39 PolarHBondContact OD1-NE1 2.82Å; W39-A41 VanDerWaalsContact CZ2-C 3.49Å; W39-R42 HydrophobicContact CZ2-CB 3.59Å; W39-Y54 VanDerWaalsContact CZ3-C 3.44Å; W39-V55 HydrophobicContact CE3-CB 4.21Å; W39-V55 HydrophobicContact CZ3-CB 4.16Å; W39-V55 VanDerWaalsContact CZ3-N 3.31Å
40V98.2Very high96.6Very high0 Ų074 Ų740%039%0.388CS..EExtended strand (participates in β ladder)trans-112.2-53.7-173.5179.30000111.9W28 R30 Y54 V55 V58 F62 L75 Y88W28-V40 HydrophobicContact CB-CB 4.26Å; W28-V40 WeakPolarHBondContact O-CB 3.22Å; W28-V40 PolarHBondContact O-N 2.87Å; R30-V40 HydrophobicContact CB-CG2 3.81Å; R30-V40 HydrophobicContact CG-CG2 3.56Å; V40-Y54 WeakPolarHBondContact O-CA 3.31Å; V40-V55 PolarHBondContact O-N 2.97Å; V40-V58 HydrophobicContact CG1-CG1 4.39Å; V40-V58 HydrophobicContact CG1-CG2 3.97Å; V40-F62 HydrophobicContact CG1-CD2 3.99Å; V40-F62 HydrophobicContact CG1-CE2 4.34Å; V40-L75 HydrophobicContact CG1-CD2 4.42Å; V40-Y88 HydrophobicContact CG2-CE1 4.23Å
41A98.5Very high96.6Very high0 Ų074.6 Ų74.60%040%0.397CS..EExtended strand (participates in β ladder)trans-155.8155.9-176.100000111.5N27 W28 W39 Y53 Y54 I64 L75N27-A41 CarbonylContact C-O 3.5Å; N27-A41 WeakPolarHBondContact CA-O 3.42Å; W28-A41 PolarHBondContact N-O 2.96Å; W28-A41 PolarHBondContact O-N 2.98Å; W39-A41 VanDerWaalsContact CZ2-C 3.49Å; A41-Y53 CarbonylContact C-O 3.5Å; A41-Y53 WeakPolarHBondContact CA-O 3.2Å; A41-Y54 HydrophobicContact CB-CD1 3.68Å; A41-Y54 HydrophobicContact CB-CE1 4.04Å; A41-Y54 HydrophobicContact CB-CG 4.46Å; A41-I64 HydrophobicContact CB-CB 4.05Å; A41-I64 HydrophobicContact CB-CD1 4.12Å; A41-I64 HydrophobicContact CB-CG2 4.15Å; A41-L75 HydrophobicContact CB-CD1 4.37Å
42R98.4Very high96.7Very high69 Ų6973.8 Ų73.826%0.2640%0.398SS..EExtended strand (participates in β ladder)trans-134.8144.6173.8-179.3179.168-171.9-5110.3A25 M26 N27 W39 T52 Y53A25-R42 HydrophobicContact CB-CG 4.25Å; M26-R42 CarbonylContact O-C 3.58Å; M26-R42 VanDerWaalsContact O-CA 3.3Å; M26-R42 WeakPolarHBondContact O-CA 3.4Å; N27-R42 VanDerWaalsContact OD1-CB 3.31Å; N27-R42 WeakPolarHBondContact OD1-CB 3.41Å; N27-R42 WeakPolarHBondContact OD1-CD 3.33Å; N27-R42 VanDerWaalsContact OD1-CG 3.22Å; N27-R42 WeakPolarHBondContact OD1-CG 3.32Å; W39-R42 HydrophobicContact CZ2-CB 3.59Å; R42-T52 CarbonylContact O-C 3.56Å; R42-T52 VanDerWaalsContact O-CA 3.23Å; R42-T52 WeakPolarHBondContact O-CA 3.27Å; R42-Y53 PolarHBondContact N-O 3.07Å; R42-Y53 PolarHBondContact O-N 3.27Å
43I98.5Very high96.7Very high8 Ų877.5 Ų77.54%0.04141%0.409CS..EExtended strand (participates in β ladder)trans-124.9123.8166.2-173.1160.1000108.4A25 M26 T52 I64 R66 L73A25-I43 WeakPolarHBondContact CA-O 3.43Å; M26-I43 HydrophobicContact CB-CG2 4.09Å; M26-I43 PolarHBondContact N-O 2.99Å; M26-I43 PolarHBondContact O-N 3.49Å; I43-T52 HydrophobicContact CB-CG2 4.24Å; I43-T52 HydrophobicContact CD1-CG2 4.03Å; I43-T52 HydrophobicContact CG1-CG2 3.98Å; I43-I64 HydrophobicContact CB-CD1 3.98Å; I43-I64 HydrophobicContact CB-CG1 4.15Å; I43-I64 HydrophobicContact CB-CG2 4.07Å; I43-I64 HydrophobicContact CG2-CD1 3.68Å; I43-I64 HydrophobicContact CG2-CG1 3.93Å; I43-R66 HydrophobicContact CD1-CB 4.3Å; I43-R66 HydrophobicContact CD1-CG 3.7Å; I43-R66 HydrophobicContact CG1-CG 4.33Å; I43-R66 HydrophobicContact CG2-CB 4.45Å; I43-L73 HydrophobicContact CG2-CD1 3.62Å
44R97.6Very high96.9Very high78 Ų7874.3 Ų74.329%0.29438%0.381SS..  trans-73.4164.3176.8-64.6-166.4175.6-167.72.6111.2N48 A51 Y53 R66R44-N48 HydrophobicContact CB-CB 3.55Å; R44-N48 VanDerWaalsContact CD-CB 3.45Å; R44-N48 HydrophobicContact CG-CB 4.15Å; R44-N48 PolarHBondContact NH1-OD1 2.84Å; R44-A51 HydrophobicContact CG-CB 4.48Å; R44-A51 PolarHBondContact N-O 2.76Å; R44-Y53 HydrophobicContact CG-CE2 4.36Å; R44-R66 PolarHBondContact O-NH1 3.21Å
45G95.6Very high97Very high1 Ų172 Ų721%0.0135%0.348CS..  trans-72.3176.8173.200000113.2N22 F47 N48N22-G45 WeakPolarHBondContact O-CA 3.46Å; G45-F47 VanDerWaalsContact C-N 3.28Å; G45-F47 PolarHBondContact O-N 3.08Å; G45-F47 VanDerWaalsContact O-N 3.16Å; G45-N48 PolarHBondContact O-N 3.34Å
46K93.6Very high97Very high128 Ų12872.7 Ų72.756%0.55736%0.357SS*.G310 helixtrans-51.2-41-174.3-177.5174.6179.5179.10114.2N22 N48 N49 Y50N22-K46 PolarHBondContact O-N 2.86Å; K46-N48 PolarHBondContact O-N 2.78Å; K46-N48 VanDerWaalsContact O-N 3.1Å; K46-N49 PolarHBondContact O-N 2.89Å; K46-N49 VanDerWaalsContact O-N 3.08Å; K46-Y50 HydrophobicContact CB-CE1 3.99Å
47F93.7Very high97Very high170 Ų17072.6 Ų72.675%0.74635%0.349SS*.G310 helixtrans-62.5-18.3-179.3-67-70.5000114.8T23 G45T23-F47 HydrophobicContact CG2-CE2 3.99Å; G45-F47 VanDerWaalsContact C-N 3.28Å; G45-F47 PolarHBondContact O-N 3.08Å; G45-F47 VanDerWaalsContact O-N 3.16Å
48N95.4Very high97Very high73 Ų7366.9 Ų66.939%0.3932%0.319SS..G310 helixtrans-109.926.3179.4-67.2-99.8000111.4R44 G45 K46 Y50 A51R44-N48 HydrophobicContact CB-CB 3.55Å; R44-N48 VanDerWaalsContact CD-CB 3.45Å; R44-N48 HydrophobicContact CG-CB 4.15Å; R44-N48 PolarHBondContact NH1-OD1 2.84Å; G45-N48 PolarHBondContact O-N 3.34Å; K46-N48 PolarHBondContact O-N 2.78Å; K46-N48 VanDerWaalsContact O-N 3.1Å; N48-Y50 PolarHBondContact O-N 2.84Å; N48-A51 WeakPolarHBondContact O-CB 3.5Å; N48-A51 PolarHBondContact O-N 2.84Å
49N95.3Very high96.9Very high146 Ų14669.5 Ų69.578%0.78133%0.329SS*.THydrogen-bonded Turntrans50.734.3-180-60.3-26.2000113.3K46 A51K46-N49 PolarHBondContact O-N 2.89Å; K46-N49 VanDerWaalsContact O-N 3.08Å; N49-A51 PolarHBondContact O-N 3.37Å; N49-A51 VanDerWaalsContact O-N 3.14Å
50Y97.2Very high96.8Very high94 Ų9473.8 Ų73.837%0.36935%0.354SS..THydrogen-bonded Turntrans55.130.8-179.6-49-71.1000114.6K46 N48 T52 R66K46-Y50 HydrophobicContact CB-CE1 3.99Å; N48-Y50 PolarHBondContact O-N 2.84Å; Y50-T52 WeakPolarHBondContact O-CG2 3.3Å; Y50-T52 PolarHBondContact O-N 2.91Å; Y50-R66 HydrophobicContact CD1-CG 4.42Å
51A98Very high96.8Very high32 Ų3275.2 Ų75.226%0.26436%0.359SS..  trans-52.1129.2-179.500000112.1R44 N48 N49 Y53R44-A51 HydrophobicContact CG-CB 4.48Å; R44-A51 PolarHBondContact N-O 2.76Å; N48-A51 WeakPolarHBondContact O-CB 3.5Å; N48-A51 PolarHBondContact O-N 2.84Å; N49-A51 PolarHBondContact O-N 3.37Å; N49-A51 VanDerWaalsContact O-N 3.14Å; A51-Y53 HydrophobicContact CB-CE2 4.07Å
52T98.6Very high96.8Very high60 Ų6075.3 Ų75.337%0.36836%0.359SS..EExtended strand (participates in β ladder)trans-105.6148.3-177.458.60000112.2R42 I43 Y50 I64R42-T52 CarbonylContact O-C 3.56Å; R42-T52 VanDerWaalsContact O-CA 3.23Å; R42-T52 WeakPolarHBondContact O-CA 3.27Å; I43-T52 HydrophobicContact CB-CG2 4.24Å; I43-T52 HydrophobicContact CD1-CG2 4.03Å; I43-T52 HydrophobicContact CG1-CG2 3.98Å; Y50-T52 WeakPolarHBondContact O-CG2 3.3Å; Y50-T52 PolarHBondContact O-N 2.91Å; T52-I64 HydrophobicContact CG2-CG2 3.74Å
53Y98.3Very high96.8Very high96 Ų9675.3 Ų75.338%0.37637%0.367SS..EExtended strand (participates in β ladder)trans-139.8147.3177.4-59.1-93.8000108.6A41 R42 R44 A51A41-Y53 CarbonylContact C-O 3.5Å; A41-Y53 WeakPolarHBondContact CA-O 3.2Å; R42-Y53 PolarHBondContact N-O 3.07Å; R42-Y53 PolarHBondContact O-N 3.27Å; R44-Y53 HydrophobicContact CG-CE2 4.36Å; A51-Y53 HydrophobicContact CB-CE2 4.07Å
54Y98.5Very high96.8Very high55 Ų5575.2 Ų75.222%0.21637%0.366CS..EExtended strand (participates in β ladder)trans-139.3151.6-177.1-55.5-95.5000109.8W39 V40 A41 F62 I64W39-Y54 VanDerWaalsContact CZ3-C 3.44Å; V40-Y54 WeakPolarHBondContact O-CA 3.31Å; A41-Y54 HydrophobicContact CB-CD1 3.68Å; A41-Y54 HydrophobicContact CB-CE1 4.04Å; A41-Y54 HydrophobicContact CB-CG 4.46Å; Y54-F62 WeakPolarHBondContact CE1-O 3.16Å; Y54-I64 HydrophobicContact CE1-CB 4.33Å; Y54-I64 HydrophobicContact CE1-CG2 3.9Å; Y54-I64 PolarHBondContact OH-N 2.96Å
55V97.4Very high96.8Very high46 Ų4673.7 Ų73.728%0.27937%0.368SS..  trans-70.6145.3164.666.60000109.4W39 V40 S57 V58 K59W39-V55 HydrophobicContact CE3-CB 4.21Å; W39-V55 HydrophobicContact CZ3-CB 4.16Å; W39-V55 VanDerWaalsContact CZ3-N 3.31Å; V40-V55 PolarHBondContact O-N 2.97Å; V55-S57 WeakPolarHBondContact CG1-OG 3.23Å; V55-S57 PolarHBondContact O-N 3.09Å; V55-S57 VanDerWaalsContact O-N 3.12Å; V55-V58 HydrophobicContact CG1-CB 4.46Å; V55-V58 HydrophobicContact CG1-CG1 4.16Å; V55-V58 HydrophobicContact CG1-CG2 3.72Å; V55-V58 WeakPolarHBondContact O-CG2 3.45Å; V55-V58 PolarHBondContact O-N 3.04Å; V55-V58 VanDerWaalsContact O-N 3.09Å; V55-K59 PolarHBondContact O-N 2.92Å
56D96.9Very high96.9Very high133 Ų13375.2 Ų75.271%0.71137%0.374SS*.G310 helixtrans-57.1-33.4-173.9-67.6-34.9000113V58 K59D56-V58 PolarHBondContact O-N 3.42Å; D56-V58 VanDerWaalsContact O-N 3.14Å; D56-K59 PolarHBondContact O-N 3.24Å
57S95.5Very high97.1Very high50 Ų5071.5 Ų71.535%0.3536%0.36SS..G310 helixtrans-63.6-20.9-179.164.20000114.6V55 R61V55-S57 WeakPolarHBondContact CG1-OG 3.23Å; V55-S57 PolarHBondContact O-N 3.09Å; V55-S57 VanDerWaalsContact O-N 3.12Å; S57-R61 PolarHBondContact O-NE 3.25Å; S57-R61 PolarHBondContact O-NH2 2.77Å
58V96.8Very high97.2Very high0 Ų065.5 Ų65.50%034%0.335CS..G310 helixtrans-118.5-2.3-178.3-510000113.3V40 V55 D56 E60 R61 F62V40-V58 HydrophobicContact CG1-CG1 4.39Å; V40-V58 HydrophobicContact CG1-CG2 3.97Å; V55-V58 HydrophobicContact CG1-CB 4.46Å; V55-V58 HydrophobicContact CG1-CG1 4.16Å; V55-V58 HydrophobicContact CG1-CG2 3.72Å; V55-V58 WeakPolarHBondContact O-CG2 3.45Å; V55-V58 PolarHBondContact O-N 3.04Å; V55-V58 VanDerWaalsContact O-N 3.09Å; D56-V58 PolarHBondContact O-N 3.42Å; D56-V58 VanDerWaalsContact O-N 3.14Å; V58-E60 PolarHBondContact O-N 2.01Å; V58-R61 PolarHBondContact O-N 3.16Å; V58-R61 VanDerWaalsContact O-N 3.07Å; V58-F62 HydrophobicContact CB-CB 4.07Å; V58-F62 HydrophobicContact CB-CD1 4.21Å; V58-F62 HydrophobicContact CB-CD2 3.59Å; V58-F62 HydrophobicContact CB-CE2 4Å; V58-F62 HydrophobicContact CB-CG 3.7Å; V58-F62 HydrophobicContact CB-CZ 4.46Å; V58-F62 HydrophobicContact CG1-CD2 3.76Å; V58-F62 HydrophobicContact CG1-CE2 3.66Å; V58-F62 HydrophobicContact CG1-CG 4.3Å; V58-F62 HydrophobicContact CG1-CZ 4.1Å; V58-F62 HydrophobicContact CG2-CB 4.12Å; V58-F62 HydrophobicContact CG2-CD2 3.95Å; V58-F62 HydrophobicContact CG2-CG 4.19Å; V58-F62 PolarHBondContact O-N 2.89Å
59K95.5Very high97.2Very high121 Ų12167 Ų6753%0.52635%0.352SS..THydrogen-bonded Turntrans-53.8140.9177.7-160176.2-177.8178.80109.5V55 D56 R61V55-K59 PolarHBondContact O-N 2.92Å; D56-K59 PolarHBondContact O-N 3.24Å; K59-R61 PolarHBondContact O-N 3Å
60E95.6Very high97.2Very high190 Ų19065.6 Ų65.689%0.88834%0.34SS*.THydrogen-bonded Turntrans67.6-15.5-176.1-50.3178.9172.100116.2V58V58-E60 PolarHBondContact O-N 2.01Å
61R97.5Very high97.2Very high29 Ų2963.3 Ų63.311%0.10934%0.336CS..THydrogen-bonded Turntrans-96.6-38.4177.6-59.6-169.1-57.5112.9-1.2112S57 V58 K59 N78 N79 D84S57-R61 PolarHBondContact O-NE 3.25Å; S57-R61 PolarHBondContact O-NH2 2.77Å; V58-R61 PolarHBondContact O-N 3.16Å; V58-R61 VanDerWaalsContact O-N 3.07Å; K59-R61 PolarHBondContact O-N 3Å; R61-N78 WeakPolarHBondContact CB-O 3.11Å; R61-N78 WeakPolarHBondContact O-CB 3.44Å; R61-N78 PolarHBondContact O-N 3.33Å; R61-N79 PolarHBondContact NH1-O 2.82Å; R61-D84 IonicContact CZ-OD1 3.91Å; R61-D84 IonicContact CZ-OD2 3.37Å; R61-D84 IonicContact NH1-OD1 3.9Å; R61-D84 IonicContact NH1-OD2 2.68Å; R61-D84 PolarHBondContact NH1-OD2 2.94Å; R61-D84 IonicContact NH2-OD1 2.97Å; R61-D84 PolarHBondContact NH2-OD1 2.82Å; R61-D84 IonicContact NH2-OD2 3.16Å; R61-D84 PolarHBondContact NH2-OD2 2.9Å; R61-D84 VanDerWaalsContact NH2-OD2 3.16Å
62F98.1Very high97.2Very high3 Ų363.5 Ų63.51%0.01333%0.332CS..EExtended strand (participates in β ladder)trans-108.3143.8-174.6-68.714.2000110.7V40 Y54 V58 L75 Q76 M77 L80 D84 Y88V40-F62 HydrophobicContact CG1-CD2 3.99Å; V40-F62 HydrophobicContact CG1-CE2 4.34Å; Y54-F62 WeakPolarHBondContact CE1-O 3.16Å; V58-F62 HydrophobicContact CB-CB 4.07Å; V58-F62 HydrophobicContact CB-CD1 4.21Å; V58-F62 HydrophobicContact CB-CD2 3.59Å; V58-F62 HydrophobicContact CB-CE2 4Å; V58-F62 HydrophobicContact CB-CG 3.7Å; V58-F62 HydrophobicContact CB-CZ 4.46Å; V58-F62 HydrophobicContact CG1-CD2 3.76Å; V58-F62 HydrophobicContact CG1-CE2 3.66Å; V58-F62 HydrophobicContact CG1-CG 4.3Å; V58-F62 HydrophobicContact CG1-CZ 4.1Å; V58-F62 HydrophobicContact CG2-CB 4.12Å; V58-F62 HydrophobicContact CG2-CD2 3.95Å; V58-F62 HydrophobicContact CG2-CG 4.19Å; V58-F62 PolarHBondContact O-N 2.89Å; F62-L75 HydrophobicContact CB-CD1 4.27Å; F62-L75 HydrophobicContact CD2-CD2 4.14Å; F62-L75 HydrophobicContact CD2-CG 4.48Å; F62-Q76 CarbonylContact C-O 3.59Å; F62-Q76 VanDerWaalsContact CA-O 3.24Å; F62-Q76 WeakPolarHBondContact CA-O 3.35Å; F62-M77 HydrophobicContact CD1-CB 3.8Å; F62-M77 HydrophobicContact CD1-CG 4.05Å; F62-M77 HydrophobicContact CD2-CB 4.48Å; F62-M77 HydrophobicContact CD2-CG 3.85Å; F62-M77 HydrophobicContact CD2-SD 4.45Å; F62-M77 HydrophobicContact CE1-CB 3.64Å; F62-M77 HydrophobicContact CE1-CG 4.02Å; F62-M77 HydrophobicContact CE2-CB 4.32Å; F62-M77 HydrophobicContact CE2-CG 3.78Å; F62-M77 HydrophobicContact CE2-SD 3.91Å; F62-M77 HydrophobicContact CG-CB 4.26Å; F62-M77 HydrophobicContact CG-CG 4Å; F62-M77 HydrophobicContact CZ-CB 3.92Å; F62-M77 HydrophobicContact CZ-CG 3.88Å; F62-M77 HydrophobicContact CZ-SD 4.09Å; F62-L80 HydrophobicContact CE1-CD2 4.04Å; F62-L80 HydrophobicContact CZ-CD2 3.93Å; F62-D84 HydrophobicContact CZ-CB 4.05Å; F62-Y88 HydrophobicContact CE2-CE1 4.34Å
63T98.6Very high97.2Very high69 Ų6960.6 Ų60.642%0.42331%0.314SS..EExtended strand (participates in β ladder)trans-129.8113.3177.1-54.30000109.4Q76T63-Q76 PolarHBondContact N-O 3.11Å; T63-Q76 PolarHBondContact O-N 2.98Å
64I98.6Very high97.2Very high5 Ų557.8 Ų57.83%0.02630%0.303CS..EExtended strand (participates in β ladder)trans-82.8136.5169.8-169172.8000109.1A41 I43 T52 Y54 L73 Y74 L75A41-I64 HydrophobicContact CB-CB 4.05Å; A41-I64 HydrophobicContact CB-CD1 4.12Å; A41-I64 HydrophobicContact CB-CG2 4.15Å; I43-I64 HydrophobicContact CB-CD1 3.98Å; I43-I64 HydrophobicContact CB-CG1 4.15Å; I43-I64 HydrophobicContact CB-CG2 4.07Å; I43-I64 HydrophobicContact CG2-CD1 3.68Å; I43-I64 HydrophobicContact CG2-CG1 3.93Å; T52-I64 HydrophobicContact CG2-CG2 3.74Å; Y54-I64 HydrophobicContact CE1-CB 4.33Å; Y54-I64 HydrophobicContact CE1-CG2 3.9Å; Y54-I64 PolarHBondContact OH-N 2.96Å; I64-L73 HydrophobicContact CD1-CD1 4.12Å; I64-L73 HydrophobicContact CG1-CD1 4.08Å; I64-Y74 WeakPolarHBondContact CA-O 3.34Å; I64-L75 HydrophobicContact CB-CD1 4.09Å
65S98.3Very high97.2Very high47 Ų4755.1 Ų55.133%0.32929%0.293SS..EExtended strand (participates in β ladder)trans-145.7165.9173.562.40000110.3Y74S65-Y74 PolarHBondContact N-O 2.93Å; S65-Y74 PolarHBondContact O-N 2.89Å
66R97.9Very high97.3Very high33 Ų3355.6 Ų55.613%0.12529%0.292CS..EExtended strand (participates in β ladder)trans-143.2149.3-177.565-170-72.9158.88.2110.9F21 Y24 I43 R44 Y50 D68 M72 L73F21-R66 HydrophobicContact CE1-CB 4.17Å; F21-R66 VanDerWaalsContact CE1-NH2 3.32Å; F21-R66 HydrophobicContact CZ-CB 4.22Å; F21-R66 PolarHBondContact O-NH2 3.47Å; Y24-R66 PolarHBondContact O-NH1 2.81Å; I43-R66 HydrophobicContact CD1-CB 4.3Å; I43-R66 HydrophobicContact CD1-CG 3.7Å; I43-R66 HydrophobicContact CG1-CG 4.33Å; I43-R66 HydrophobicContact CG2-CB 4.45Å; R44-R66 PolarHBondContact O-NH1 3.21Å; Y50-R66 HydrophobicContact CD1-CG 4.42Å; R66-D68 IonicContact CZ-OD1 3.19Å; R66-D68 IonicContact NE-OD1 2.76Å; R66-D68 PolarHBondContact NE-OD1 3.08Å; R66-D68 IonicContact NE-OD2 3.91Å; R66-D68 IonicContact NH2-OD1 2.76Å; R66-D68 PolarHBondContact NH2-OD1 3.1Å; R66-M72 CarbonylContact C-O 3.57Å; R66-M72 VanDerWaalsContact CA-O 3.31Å; R66-M72 WeakPolarHBondContact CA-O 3.46Å; R66-L73 HydrophobicContact CB-CD1 4.22Å
67D96.9Very high97.3Very high49 Ų4949.4 Ų49.426%0.26226%0.259SS..EExtended strand (participates in β ladder)trans-118.1109.5168.1-170-36.2000108.4S69 E70 T71 M72 Y74D67-S69 VanDerWaalsContact C-N 3.31Å; D67-S69 WeakPolarHBondContact OD1-CA 3.01Å; D67-S69 WeakPolarHBondContact OD1-CB 3.48Å; D67-S69 PolarHBondContact OD1-N 3.05Å; D67-S69 PolarHBondContact OD1-OG 3.44Å; D67-E70 HydrophobicContact CB-CB 4.23Å; D67-E70 PolarHBondContact OD1-N 3.14Å; D67-T71 WeakPolarHBondContact O-CA 3.33Å; D67-T71 PolarHBondContact O-N 3.04Å; D67-M72 HydrophobicContact CB-CB 4.42Å; D67-M72 PolarHBondContact N-O 3.02Å; D67-M72 PolarHBondContact O-N 2.8Å; D67-Y74 HydrophobicContact CB-CE2 4Å
68D96Very high97.3Very high44 Ų4449.6 Ų49.624%0.23526%0.256CS..THydrogen-bonded Turntrans-76.6-19.3-178.7-76.3-10.4000112.9F21 N22 R66F21-D68 WeakPolarHBondContact CD1-OD1 3.16Å; F21-D68 VanDerWaalsContact CE1-OD1 3.25Å; F21-D68 WeakPolarHBondContact CE1-OD1 3.36Å; N22-D68 WeakPolarHBondContact CA-OD2 3.33Å; N22-D68 HydrophobicContact CB-CB 4.13Å; N22-D68 WeakPolarHBondContact CB-OD2 2.97Å; R66-D68 IonicContact CZ-OD1 3.19Å; R66-D68 IonicContact NE-OD1 2.76Å; R66-D68 PolarHBondContact NE-OD1 3.08Å; R66-D68 IonicContact NE-OD2 3.91Å; R66-D68 IonicContact NH2-OD1 2.76Å; R66-D68 PolarHBondContact NH2-OD1 3.1Å
69S95.1Very high97.3Very high105 Ų10554.8 Ų54.873%0.73428%0.284SS*.THydrogen-bonded Turntrans-77.9-36.7176.172.10000111.5D67D67-S69 VanDerWaalsContact C-N 3.31Å; D67-S69 WeakPolarHBondContact OD1-CA 3.01Å; D67-S69 WeakPolarHBondContact OD1-CB 3.48Å; D67-S69 PolarHBondContact OD1-N 3.05Å; D67-S69 PolarHBondContact OD1-OG 3.44Å
70E96.4Very high97.3Very high117 Ų11750 Ų5055%0.54726%0.264SS..THydrogen-bonded Turntrans-92.2-7.9177.6-61-172.7162.100113.1D67 M72 Y74D67-E70 HydrophobicContact CB-CB 4.23Å; D67-E70 PolarHBondContact OD1-N 3.14Å; E70-M72 VanDerWaalsContact C-N 3.28Å; E70-M72 HydrophobicContact CB-CB 4.19Å; E70-M72 HydrophobicContact CB-CG 3.66Å; E70-M72 WeakPolarHBondContact O-CG 3.24Å; E70-M72 PolarHBondContact O-N 2.86Å; E70-Y74 PolarHBondContact OE2-OH 3.05Å
71T96.9Very high97.3Very high46 Ų4645.6 Ų45.628%0.28224%0.242SC..THydrogen-bonded Turntrans58.642.1-174.2-49.80000111.8A16 F21 D67A16-T71 HydrophobicContact CB-CG2 3.87Å; A16-T71 PolarHBondContact N-O 3.3Å; A16-T71 WeakPolarHBondContact O-CG2 3.46Å; F21-T71 HydrophobicContact CB-CG2 3.66Å; F21-T71 HydrophobicContact CD1-CG2 4.27Å; F21-T71 HydrophobicContact CD2-CG2 4.05Å; F21-T71 HydrophobicContact CG-CG2 3.77Å; D67-T71 WeakPolarHBondContact O-CA 3.33Å; D67-T71 PolarHBondContact O-N 3.04Å
72M98.1Very high97Very high35 Ų3549.8 Ų49.817%0.17227%0.27CS..EExtended strand (participates in β ladder)trans-116.9134.1-173.5-69.1-66.3-76.500111.9C14 A15 R66 D67 E70 Y74C14-M72 WeakPolarHBondContact O-CA 2.95Å; A15-M72 WeakPolarHBondContact CA-SD 3.35Å; A15-M72 HydrophobicContact CB-SD 3.55Å; A15-M72 VanDerWaalsContact CB-SD 3.55Å; R66-M72 CarbonylContact C-O 3.57Å; R66-M72 VanDerWaalsContact CA-O 3.31Å; R66-M72 WeakPolarHBondContact CA-O 3.46Å; D67-M72 HydrophobicContact CB-CB 4.42Å; D67-M72 PolarHBondContact N-O 3.02Å; D67-M72 PolarHBondContact O-N 2.8Å; E70-M72 VanDerWaalsContact C-N 3.28Å; E70-M72 HydrophobicContact CB-CB 4.19Å; E70-M72 HydrophobicContact CB-CG 3.66Å; E70-M72 WeakPolarHBondContact O-CG 3.24Å; E70-M72 PolarHBondContact O-N 2.86Å; M72-Y74 HydrophobicContact CB-CE1 4.31Å; M72-Y74 HydrophobicContact CB-CE2 3.63Å; M72-Y74 WeakPolarHBondContact CB-OH 3.47Å; M72-Y74 HydrophobicContact CE-CE1 4.15Å
73L98.5Very high96.8Very high0 Ų055 Ų550%030%0.295CS..EExtended strand (participates in β ladder)trans-106.1138.5169.9-173.171.4000109.7S13 C14 F21 M26 W28 I43 I64 R66 C90S13-L73 CarbonylContact C-O 3.47Å; S13-L73 VanDerWaalsContact CA-O 3.23Å; S13-L73 WeakPolarHBondContact CA-O 3.44Å; C14-L73 HydrophobicContact CB-CB 4.36Å; C14-L73 PolarHBondContact N-O 2.8Å; C14-L73 PolarHBondContact O-N 3.19Å; F21-L73 HydrophobicContact CZ-CB 4.3Å; M26-L73 HydrophobicContact CB-CD1 3.64Å; M26-L73 HydrophobicContact CB-CD2 3.87Å; M26-L73 HydrophobicContact CB-CG 4.33Å; M26-L73 HydrophobicContact CE-CD2 4.49Å; M26-L73 HydrophobicContact CG-CD1 4.34Å; W28-L73 HydrophobicContact CD2-CD2 4.37Å; W28-L73 HydrophobicContact CG-CD2 4.45Å; W28-L73 HydrophobicContact CZ2-CD2 4.2Å; W28-L73 HydrophobicContact CZ2-CG 4.35Å; W28-L73 VanDerWaalsContact NE1-CD2 3.35Å; I43-L73 HydrophobicContact CG2-CD1 3.62Å; I64-L73 HydrophobicContact CD1-CD1 4.12Å; I64-L73 HydrophobicContact CG1-CD1 4.08Å; R66-L73 HydrophobicContact CB-CD1 4.22Å; L73-C90 HydrophobicContact CD2-CB 3.85Å
74Y98.5Very high96.6Very high36 Ų3652 Ų5214%0.14128%0.276CS..EExtended strand (participates in β ladder)trans-126.4148.1-179.5-57.3-76000111.3K11 I12 W28 I64 S65 D67 E70 M72K11-Y74 VanDerWaalsContact CE-CD1 3.45Å; I12-Y74 WeakPolarHBondContact O-CA 3.46Å; W28-Y74 PolarHBondContact NE1-O 2.91Å; I64-Y74 WeakPolarHBondContact CA-O 3.34Å; S65-Y74 PolarHBondContact N-O 2.93Å; S65-Y74 PolarHBondContact O-N 2.89Å; D67-Y74 HydrophobicContact CB-CE2 4Å; E70-Y74 PolarHBondContact OE2-OH 3.05Å; M72-Y74 HydrophobicContact CB-CE1 4.31Å; M72-Y74 HydrophobicContact CB-CE2 3.63Å; M72-Y74 WeakPolarHBondContact CB-OH 3.47Å; M72-Y74 HydrophobicContact CE-CE1 4.15Å
75L98.6Very high96.5Very high0 Ų056 Ų560%031%0.305CS..EExtended strand (participates in β ladder)trans-130.5108.8165.5-170.567.2000108.4K11 I12 W28 V40 A41 F62 I64 M77 Y88K11-L75 WeakPolarHBondContact CA-O 3.26Å; I12-L75 HydrophobicContact CD1-CB 4.23Å; I12-L75 HydrophobicContact CD1-CD2 4.18Å; I12-L75 HydrophobicContact CG1-CB 3.75Å; I12-L75 PolarHBondContact N-O 2.88Å; I12-L75 PolarHBondContact O-N 3.26Å; W28-L75 HydrophobicContact CB-CD2 4.19Å; W28-L75 HydrophobicContact CD2-CB 4.18Å; W28-L75 HydrophobicContact CD2-CD2 4.27Å; W28-L75 HydrophobicContact CG-CB 4.2Å; W28-L75 HydrophobicContact CG-CD1 4.48Å; W28-L75 HydrophobicContact CG-CD2 3.96Å; W28-L75 HydrophobicContact CG-CG 4.46Å; W28-L75 HydrophobicContact CZ2-CB 4.3Å; V40-L75 HydrophobicContact CG1-CD2 4.42Å; A41-L75 HydrophobicContact CB-CD1 4.37Å; F62-L75 HydrophobicContact CB-CD1 4.27Å; F62-L75 HydrophobicContact CD2-CD2 4.14Å; F62-L75 HydrophobicContact CD2-CG 4.48Å; I64-L75 HydrophobicContact CB-CD1 4.09Å; L75-M77 HydrophobicContact CD2-CG 3.88Å; L75-M77 HydrophobicContact CD2-SD 3.88Å; L75-M77 HydrophobicContact CG-CG 3.8Å; L75-M77 HydrophobicContact CG-SD 4.4Å; L75-Y88 HydrophobicContact CD2-CD1 4.11Å; L75-Y88 HydrophobicContact CD2-CE1 4.2Å
76Q98.3Very high96.4Very high55 Ų5555 Ų5526%0.25730%0.299SS..EExtended strand (participates in β ladder)trans-80.9120.9167.4-179.463.83800107.9F62 T63 N78F62-Q76 CarbonylContact C-O 3.59Å; F62-Q76 VanDerWaalsContact CA-O 3.24Å; F62-Q76 WeakPolarHBondContact CA-O 3.35Å; T63-Q76 PolarHBondContact N-O 3.11Å; T63-Q76 PolarHBondContact O-N 2.98Å; Q76-N78 PolarHBondContact NE2-OD1 3.12Å
77M97.6Very high96.3Very high4 Ų459.1 Ų59.12%0.0232%0.321CS..EExtended strand (participates in β ladder)trans-115.2108.1-179.9-58.1177.9-67.200108S9 L10 I12 F62 L75 L80 Y88S9-M77 CarbonylContact C-O 3.51Å; S9-M77 WeakPolarHBondContact CA-O 3.49Å; L10-M77 HydrophobicContact CB-CE 3.86Å; L10-M77 HydrophobicContact CD2-CE 3.63Å; L10-M77 HydrophobicContact CG-CE 3.77Å; L10-M77 PolarHBondContact N-O 3.32Å; L10-M77 WeakPolarHBondContact O-CB 3.49Å; L10-M77 PolarHBondContact O-N 2.8Å; I12-M77 HydrophobicContact CD1-CE 4.1Å; I12-M77 HydrophobicContact CD1-SD 4.35Å; I12-M77 HydrophobicContact CG1-CE 4.08Å; I12-M77 HydrophobicContact CG2-CE 3.8Å; F62-M77 HydrophobicContact CD1-CB 3.8Å; F62-M77 HydrophobicContact CD1-CG 4.05Å; F62-M77 HydrophobicContact CD2-CB 4.48Å; F62-M77 HydrophobicContact CD2-CG 3.85Å; F62-M77 HydrophobicContact CD2-SD 4.45Å; F62-M77 HydrophobicContact CE1-CB 3.64Å; F62-M77 HydrophobicContact CE1-CG 4.02Å; F62-M77 HydrophobicContact CE2-CB 4.32Å; F62-M77 HydrophobicContact CE2-CG 3.78Å; F62-M77 HydrophobicContact CE2-SD 3.91Å; F62-M77 HydrophobicContact CG-CB 4.26Å; F62-M77 HydrophobicContact CG-CG 4Å; F62-M77 HydrophobicContact CZ-CB 3.92Å; F62-M77 HydrophobicContact CZ-CG 3.88Å; F62-M77 HydrophobicContact CZ-SD 4.09Å; L75-M77 HydrophobicContact CD2-CG 3.88Å; L75-M77 HydrophobicContact CD2-SD 3.88Å; L75-M77 HydrophobicContact CG-CG 3.8Å; L75-M77 HydrophobicContact CG-SD 4.4Å; M77-L80 HydrophobicContact CB-CD2 3.8Å; M77-L80 HydrophobicContact CB-CG 4.26Å; M77-L80 HydrophobicContact SD-CD2 4.42Å; M77-Y88 HydrophobicContact SD-CD1 4.5Å; M77-Y88 HydrophobicContact SD-CE1 4.05Å; M77-Y88 HydrophobicContact SD-CE2 4.44Å
78N96.8Very high96.3Very high54 Ų5458.8 Ų58.829%0.28932%0.317SS..  trans-104.1159.5177.4-57.1-46.9000110.6S9 R61 Q76 L80S9-N78 WeakPolarHBondContact CB-OD1 3.25Å; S9-N78 WeakPolarHBondContact OG-CA 3.36Å; S9-N78 PolarHBondContact OG-OD1 3.04Å; R61-N78 WeakPolarHBondContact CB-O 3.11Å; R61-N78 WeakPolarHBondContact O-CB 3.44Å; R61-N78 PolarHBondContact O-N 3.33Å; Q76-N78 PolarHBondContact NE2-OD1 3.12Å; N78-L80 VanDerWaalsContact C-N 3.25Å; N78-L80 PolarHBondContact O-N 3.02Å
79N95.4Very high96.4Very high108 Ų10861.2 Ų61.258%0.57832%0.323SS*.SBendtrans46.852179.1-70.3-12.1000111.4G8 R61G8-N79 PolarHBondContact O-N 3.42Å; R61-N79 PolarHBondContact NH1-O 2.82Å
80L95.6Very high96.5Very high21 Ų2158.1 Ų58.111%0.1130%0.301CS..  trans-58.7138.6-178.9-80168.4000110.7V4 P6 K7 G8 L10 F62 M77 N78 D84V4-L80 HydrophobicContact CB-CD1 4.24Å; V4-L80 HydrophobicContact CG1-CD1 4.32Å; P6-L80 CarbonylContact C-O 3.44Å; K7-L80 PolarHBondContact N-O 2.83Å; G8-L80 PolarHBondContact O-N 2.69Å; G8-L80 VanDerWaalsContact O-N 3.09Å; L10-L80 HydrophobicContact CB-CD1 3.93Å; F62-L80 HydrophobicContact CE1-CD2 4.04Å; F62-L80 HydrophobicContact CZ-CD2 3.93Å; M77-L80 HydrophobicContact CB-CD2 3.8Å; M77-L80 HydrophobicContact CB-CG 4.26Å; M77-L80 HydrophobicContact SD-CD2 4.42Å; N78-L80 VanDerWaalsContact C-N 3.25Å; N78-L80 PolarHBondContact O-N 3.02Å; L80-D84 HydrophobicContact CD2-CB 3.9Å
81K95.2Very high96.5Very high98 Ų9855.6 Ų55.643%0.42629%0.293SS..  trans-112.2162.7174.3-58.4174-177-178.10109.6E83 D84K81-E83 HydrophobicContact CB-CG 3.65Å; K81-E83 HydrophobicContact CD-CG 3.97Å; K81-E83 WeakPolarHBondContact CD-OE1 3.22Å; K81-E83 IonicContact NZ-OE1 3.1Å; K81-E83 PolarHBondContact NZ-OE1 2.76Å; K81-E83 PolarHBondContact O-N 3.01Å; K81-D84 PolarHBondContact N-OD2 3Å; K81-D84 WeakPolarHBondContact O-CB 3.31Å; K81-D84 PolarHBondContact O-N 2.76Å
82T92.6Very high96.3Very high116 Ų11660.3 Ų60.371%0.71231%0.306SS*.G310 helixtrans-57.3-35.2175.9-48.80000112.1D84 S85T82-D84 PolarHBondContact O-N 2.83Å; T82-S85 VanDerWaalsContact O-CB 3.32Å; T82-S85 WeakPolarHBondContact O-CB 3.23Å; T82-S85 PolarHBondContact O-N 2.82Å; T82-S85 VanDerWaalsContact O-N 3.15Å
83E92.9Very high96.2Very high113 Ų11361.6 Ų61.653%0.52831%0.313SS..G310 helixtrans-64.7-15.8175.957.5-177.3-16900114.4K81 S85K81-E83 HydrophobicContact CB-CG 3.65Å; K81-E83 HydrophobicContact CD-CG 3.97Å; K81-E83 WeakPolarHBondContact CD-OE1 3.22Å; K81-E83 IonicContact NZ-OE1 3.1Å; K81-E83 PolarHBondContact NZ-OE1 2.76Å; K81-E83 PolarHBondContact O-N 3.01Å; E83-S85 VanDerWaalsContact C-N 3.31Å
84D95.3Very high96.1Very high6 Ų664.8 Ų64.83%0.03233%0.329CS..G310 helixtrans-86.4-3.8176.6-58.5-48.3000113R30 R61 F62 L80 K81 T82 A86 Y88R30-D84 IonicContact NH1-OD1 3.19Å; R30-D84 PolarHBondContact NH1-OD1 2.86Å; R30-D84 VanDerWaalsContact NH1-OD1 3.1Å; R61-D84 IonicContact CZ-OD1 3.91Å; R61-D84 IonicContact CZ-OD2 3.37Å; R61-D84 IonicContact NH1-OD1 3.9Å; R61-D84 IonicContact NH1-OD2 2.68Å; R61-D84 PolarHBondContact NH1-OD2 2.94Å; R61-D84 IonicContact NH2-OD1 2.97Å; R61-D84 PolarHBondContact NH2-OD1 2.82Å; R61-D84 IonicContact NH2-OD2 3.16Å; R61-D84 PolarHBondContact NH2-OD2 2.9Å; R61-D84 VanDerWaalsContact NH2-OD2 3.16Å; F62-D84 HydrophobicContact CZ-CB 4.05Å; L80-D84 HydrophobicContact CD2-CB 3.9Å; K81-D84 PolarHBondContact N-OD2 3Å; K81-D84 WeakPolarHBondContact O-CB 3.31Å; K81-D84 PolarHBondContact O-N 2.76Å; T82-D84 PolarHBondContact O-N 2.83Å; D84-A86 PolarHBondContact O-N 3.45Å; D84-A86 VanDerWaalsContact O-N 3.16Å; D84-Y88 WeakPolarHBondContact O-CE2 3.36Å; D84-Y88 PolarHBondContact O-OH 2.81Å
85S95Very high95.9Very high90 Ų9066.4 Ų66.463%0.62934%0.34SS*.  trans-71.5107178.6-163.70000110.8T82 E83T82-S85 VanDerWaalsContact O-CB 3.32Å; T82-S85 WeakPolarHBondContact O-CB 3.23Å; T82-S85 PolarHBondContact O-N 2.82Å; T82-S85 VanDerWaalsContact O-N 3.15Å; E83-S85 VanDerWaalsContact C-N 3.31Å
86A96.1Very high95.8Very high24 Ų2470.4 Ų70.420%0.19836%0.36CS..SBendtrans-160.8166.2-174.200000110.1R30 Q31 A32 D84 Y88R30-A86 HydrophobicContact CB-CB 3.9Å; R30-A86 HydrophobicContact CG-CB 4.23Å; Q31-A86 WeakPolarHBondContact O-CB 3.1Å; A32-A86 HydrophobicContact CB-CB 4.31Å; D84-A86 PolarHBondContact O-N 3.45Å; D84-A86 VanDerWaalsContact O-N 3.16Å; A86-Y88 HydrophobicContact CB-CD2 4.46Å; A86-Y88 HydrophobicContact CB-CE2 3.97Å; A86-Y88 VanDerWaalsContact O-CD2 3.27Å; A86-Y88 WeakPolarHBondContact O-CD2 3.47Å; A86-Y88 WeakPolarHBondContact O-CE2 3.5Å
87M96.9Very high95.6Very high121 Ų12171.3 Ų71.360%0.59637%0.366SS*.EExtended strand (participates in β ladder)trans-78.2132.9162.5-66.8-58.1-65.500109.1R30 Q31 Y89R30-M87 CarbonylContact C-O 3.54Å; R30-M87 WeakPolarHBondContact CA-O 3.38Å; Q31-M87 PolarHBondContact N-O 3.1Å; Q31-M87 PolarHBondContact O-N 3.16Å; M87-Y89 HydrophobicContact CB-CE2 3.7Å; M87-Y89 WeakPolarHBondContact CB-OH 3.45Å
88Y97.6Very high95.5Very high42 Ų4275.8 Ų75.817%0.16539%0.389CS..EExtended strand (participates in β ladder)trans-111.3134.7179.9-73.8-102.5000110.4I12 V29 R30 V40 F62 L75 M77 D84 A86I12-Y88 HydrophobicContact CD1-CD1 4.11Å; I12-Y88 HydrophobicContact CD1-CG 3.85Å; V29-Y88 CarbonylContact O-C 3.59Å; V29-Y88 WeakPolarHBondContact O-CA 3.48Å; R30-Y88 HydrophobicContact CB-CD1 3.87Å; R30-Y88 HydrophobicContact CB-CD2 4.46Å; R30-Y88 HydrophobicContact CB-CE1 3.78Å; R30-Y88 HydrophobicContact CB-CE2 4.37Å; R30-Y88 HydrophobicContact CB-CG 4.21Å; R30-Y88 HydrophobicContact CG-CE1 4.5Å; V40-Y88 HydrophobicContact CG2-CE1 4.23Å; F62-Y88 HydrophobicContact CE2-CE1 4.34Å; L75-Y88 HydrophobicContact CD2-CD1 4.11Å; L75-Y88 HydrophobicContact CD2-CE1 4.2Å; M77-Y88 HydrophobicContact SD-CD1 4.5Å; M77-Y88 HydrophobicContact SD-CE1 4.05Å; M77-Y88 HydrophobicContact SD-CE2 4.44Å; D84-Y88 WeakPolarHBondContact O-CE2 3.36Å; D84-Y88 PolarHBondContact O-OH 2.81Å; A86-Y88 HydrophobicContact CB-CD2 4.46Å; A86-Y88 HydrophobicContact CB-CE2 3.97Å; A86-Y88 VanDerWaalsContact O-CD2 3.27Å; A86-Y88 WeakPolarHBondContact O-CD2 3.47Å; A86-Y88 WeakPolarHBondContact O-CE2 3.5Å
89Y97.5Very high95.4Very high94 Ų9477.4 Ų77.437%0.36940%0.397SS..EExtended strand (participates in β ladder)trans-126.2133.6-177.2-54-84.6000109.5W28 V29 Q31 L37 M87W28-Y89 WeakPolarHBondContact CA-O 3.35Å; V29-Y89 PolarHBondContact N-O 2.98Å; V29-Y89 PolarHBondContact O-N 2.96Å; Q31-Y89 HydrophobicContact CB-CE2 4.02Å; L37-Y89 HydrophobicContact CD2-CD2 4.25Å; L37-Y89 HydrophobicContact CD2-CE2 4.36Å; M87-Y89 HydrophobicContact CB-CE2 3.7Å; M87-Y89 WeakPolarHBondContact CB-OH 3.45Å
90C96.6Very high95.4Very high41 Ų4175 Ų7528%0.27738%0.383SS..EExtended strand (participates in β ladder)trans-87135.7166.153.30000109.2C14 N27 W28 L73C14-C90 HydrophobicContact CB-CB 3.42Å; C14-C90 VanDerWaalsContact CB-CB 3.42Å; C14-C90 WeakPolarHBondContact CB-SG 3.42Å; C14-C90 WeakPolarHBondContact SG-CB 3.38Å; C14-C90 CovalentContact SG-SG 2.01Å; C14-C90 PolarHBondContact SG-SG 3.15Å; N27-C90 CarbonylContact O-C 3.44Å; N27-C90 WeakPolarHBondContact O-CA 3.43Å; W28-C90 HydrophobicContact CE3-CB 4.35Å; W28-C90 HydrophobicContact CH2-CB 4.2Å; W28-C90 HydrophobicContact CZ2-CB 4.41Å; W28-C90 HydrophobicContact CZ3-CB 4.16Å; L73-C90 HydrophobicContact CD2-CB 3.85Å
91V96.3Very high95.4Very high63 Ų6379.5 Ų79.538%0.38241%0.405SS..EExtended strand (participates in β ladder)trans-138.6142.7177.5-61.30000110.4N27 V29N27-V91 HydrophobicContact CB-CG2 3.72Å; N27-V91 PolarHBondContact N-O 3.06Å; N27-V91 PolarHBondContact ND2-O 2.82Å; N27-V91 PolarHBondContact O-N 2.62Å; V29-V91 HydrophobicContact CG2-CG2 3.72Å
92R92.9Very high95.4Very high146 Ų14677.8 Ų77.855%0.55140%0.404SS*.  trans-81.60172.5-175.2-17672.7164.1-10.8109.7F19 Y24 M26 N27F19-R92 HydrophobicContact CD2-CG 4.3Å; F19-R92 HydrophobicContact CE2-CB 4.35Å; F19-R92 HydrophobicContact CE2-CG 3.87Å; F19-R92 HydrophobicContact CZ-CB 4.07Å; F19-R92 HydrophobicContact CZ-CG 4.1Å; Y24-R92 HydrophobicContact CD1-CG 3.83Å; Y24-R92 HydrophobicContact CG-CG 3.88Å; Y24-R92 VanDerWaalsContact CZ-NH1 3.32Å; M26-R92 HydrophobicContact CE-CB 4.25Å; M26-R92 HydrophobicContact SD-CB 3.98Å; M26-R92 HydrophobicContact SD-CG 4.07Å; N27-R92 PolarHBondContact ND2-OXT 2.92Å; N27-R92 VanDerWaalsContact ND2-OXT 3.08Å

Retrieved 92 of 92 residues in 23.6 ms (Link to these results)

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