FABP4_ICTTR Loading...

Fatty acid-binding protein, adipocyte

Lipid transport protein in adipocytes. Binds both long chain fatty acids and retinoic acid. Delivers long-chain fatty acids and retinoic acid to their cognate receptors in the nucleus (By similarity). FABPs are important elements related to the hibernating state in mammals1.

AlphaFold DB , UniProt , Accession Q99P60, Species ICTTR (Ictidomys tridecemlineatus, Thirteen-lined ground squirrel), Gene FABP4, Length 132 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
1M75.6Confident93.3Very high165 Ų16551 Ų5181%0.81329%0.289SS*.  0146.80-158.5156.6-175.900108.6D3 A4M1-D3 WeakPolarHBondContact CE-OD2 3.19Å; M1-D3 HydrophobicContact CG-CB 4.37Å; M1-D3 PolarHBondContact O-N 2.68Å; M1-D3 VanDerWaalsContact SD-OD2 3.4Å; M1-A4 PolarHBondContact O-N 3.13Å
2C86.9Confident93.6Very high13 Ų1352.8 Ų52.89%0.08830%0.302CS..G310 helixtrans-65.3-19.9179.8-77.40000113.4A4 F5 V45 I50C2-A4 PolarHBondContact O-N 3.28Å; C2-A4 VanDerWaalsContact O-N 3.09Å; C2-F5 WeakPolarHBondContact O-CB 3.34Å; C2-F5 PolarHBondContact O-N 2.87Å; C2-V45 HydrophobicContact CB-CG2 4.47Å; C2-I50 HydrophobicContact CB-CD1 3.95Å; C2-I50 WeakPolarHBondContact SG-CD1 3.32Å
3D90.4Very high93.9Very high83 Ų8352.2 Ų52.244%0.44430%0.303SS..G310 helixtrans-54.3-30.2178.1-57.4-10.7000113.5M1 F5 V6M1-D3 WeakPolarHBondContact CE-OD2 3.19Å; M1-D3 HydrophobicContact CG-CB 4.37Å; M1-D3 PolarHBondContact O-N 2.68Å; M1-D3 VanDerWaalsContact SD-OD2 3.4Å; D3-F5 PolarHBondContact O-N 2.86Å; D3-F5 VanDerWaalsContact O-N 3.13Å; D3-V6 WeakPolarHBondContact O-CB 3.17Å; D3-V6 PolarHBondContact O-N 3.13Å; D3-V6 VanDerWaalsContact O-N 3.07Å
4A91.8Very high94.1Very high53 Ų5352.1 Ų52.144%0.43831%0.307SS..G310 helixtrans-61.5-22.2176.400000113.4M1 C2 R109M1-A4 PolarHBondContact O-N 3.13Å; C2-A4 PolarHBondContact O-N 3.28Å; C2-A4 VanDerWaalsContact O-N 3.09Å; A4-R109 HydrophobicContact CB-CG 4.28Å; A4-R109 WeakPolarHBondContact O-CD 3.34Å
5F96Very high94.4Very high4 Ų456.9 Ų56.92%0.01833%0.325CS..G310 helixtrans-92.2-15178.8-62.8-85.6000113C2 D3 W9 I43 L87 G90 L92 R107 R109 L114C2-F5 WeakPolarHBondContact O-CB 3.34Å; C2-F5 PolarHBondContact O-N 2.87Å; D3-F5 PolarHBondContact O-N 2.86Å; D3-F5 VanDerWaalsContact O-N 3.13Å; F5-W9 PolarHBondContact O-NE1 2.92Å; F5-I43 HydrophobicContact CB-CD1 3.95Å; F5-I43 HydrophobicContact CB-CG2 4.18Å; F5-I43 WeakPolarHBondContact O-CB 3.34Å; F5-L87 HydrophobicContact CE2-CD1 4.04Å; F5-G90 WeakPolarHBondContact CZ-O 3.37Å; F5-L92 HydrophobicContact CE1-CB 4.43Å; F5-L92 HydrophobicContact CE2-CB 4.36Å; F5-L92 HydrophobicContact CZ-CB 4.14Å; F5-R107 HydrophobicContact CE1-CB 4.14Å; F5-R107 WeakPolarHBondContact CE1-O 3.35Å; F5-R107 WeakPolarHBondContact CZ-O 3.46Å; F5-R109 HydrophobicContact CD1-CG 4.3Å; F5-R109 HydrophobicContact CE1-CG 4.08Å; F5-R109 HydrophobicContact CZ-CG 4.37Å; F5-L114 HydrophobicContact CD1-CD1 3.64Å; F5-L114 HydrophobicContact CE1-CD1 3.88Å
6V96.9Very high94.6Very high54 Ų5458.3 Ų58.333%0.32733%0.331SS..  trans-63.7137-174.4173.50000111.1D3 I43 V45 R131D3-V6 WeakPolarHBondContact O-CB 3.17Å; D3-V6 PolarHBondContact O-N 3.13Å; D3-V6 VanDerWaalsContact O-N 3.07Å; V6-I43 WeakPolarHBondContact CA-O 3.45Å; V6-V45 HydrophobicContact CG2-CB 4.36Å; V6-V45 HydrophobicContact CG2-CG2 3.63Å; V6-R131 PolarHBondContact O-NH1 2.82Å
7G97.2Very high94.8Very high20 Ų2057 Ų5721%0.20632%0.321CS..EExtended strand (participates in β ladder)trans129.5-172.1178.600000113I42 I43G7-I42 WeakPolarHBondContact O-CA 3.32Å; G7-I43 PolarHBondContact N-O 2.93Å; G7-I43 PolarHBondContact O-N 2.84Å
8T98.1Very high95Very high52 Ų5257.2 Ų57.232%0.31932%0.321SS..EExtended strand (participates in β ladder)trans-103.8135.1177.9-55.10000109.3N40 M41 I42 A132T8-N40 HydrophobicContact CG2-CB 4.31Å; T8-M41 CarbonylContact C-O 3.54Å; T8-M41 WeakPolarHBondContact CA-O 3.37Å; T8-I42 HydrophobicContact CG2-CG1 3.9Å; T8-A132 HydrophobicContact CG2-CB 3.5Å; T8-A132 VanDerWaalsContact CG2-CB 3.5Å; T8-A132 WeakPolarHBondContact O-CB 3.45Å; T8-A132 PolarHBondContact O-N 3.1Å
9W98.3Very high95.1Very high0 Ų058.2 Ų58.20%033%0.325CS..EExtended strand (participates in β ladder)trans-126.3123.7-174.2-58.997.7000109.6F5 N40 M41 D112 L114 Y129 E130 R131F5-W9 PolarHBondContact O-NE1 2.92Å; W9-N40 CarbonylContact O-C 3.49Å; W9-N40 VanDerWaalsContact O-CA 3.29Å; W9-N40 WeakPolarHBondContact O-CA 3.33Å; W9-M41 HydrophobicContact CB-CB 4.2Å; W9-M41 WeakPolarHBondContact CB-O 3.35Å; W9-M41 PolarHBondContact N-O 3.49Å; W9-M41 PolarHBondContact O-N 3.35Å; W9-D112 WeakPolarHBondContact CZ3-O 3.34Å; W9-L114 HydrophobicContact CB-CD2 4.08Å; W9-L114 HydrophobicContact CD2-CB 3.76Å; W9-L114 HydrophobicContact CD2-CD2 3.91Å; W9-L114 HydrophobicContact CD2-CG 4.46Å; W9-L114 HydrophobicContact CE3-CB 3.71Å; W9-L114 HydrophobicContact CG-CB 4.23Å; W9-L114 HydrophobicContact CG-CD2 3.58Å; W9-L114 HydrophobicContact CZ3-CB 4.28Å; W9-Y129 HydrophobicContact CB-CD1 4.16Å; W9-Y129 HydrophobicContact CB-CG 4.24Å; W9-E130 CarbonylContact C-O 3.59Å; W9-E130 VanDerWaalsContact CA-O 3.27Å; W9-E130 WeakPolarHBondContact CA-O 3.37Å; W9-R131 HydrophobicContact CE3-CB 4.23Å; W9-R131 HydrophobicContact CH2-CB 4.18Å; W9-R131 HydrophobicContact CH2-CG 4.42Å; W9-R131 VanDerWaalsContact CZ2-NH2 3.29Å; W9-R131 HydrophobicContact CZ3-CB 3.67Å; W9-R131 HydrophobicContact CZ3-CG 4.32Å
10K97.6Very high95.3Very high94 Ų9455.9 Ų55.941%0.40931%0.312SS..EExtended strand (participates in β ladder)trans-97.1130.4178.4-66176.9174.2146.10110V12 N40 Y129 E130 A132K10-V12 PolarHBondContact O-N 2.72Å; K10-N40 WeakPolarHBondContact CG-OD1 3.21Å; K10-Y129 CarbonylContact O-C 3.59Å; K10-Y129 WeakPolarHBondContact O-CA 3.43Å; K10-Y129 WeakPolarHBondContact O-CB 2.91Å; K10-E130 PolarHBondContact N-O 3.34Å; K10-E130 PolarHBondContact O-N 3.15Å; K10-A132 HydrophobicContact CD-CB 4.01Å; K10-A132 HydrophobicContact CG-CB 3.77Å; K10-A132 PolarHBondContact NZ-OXT 3.13Å
11L97.7Very high95.4Very high23 Ų2353.7 Ų53.712%0.1230%0.299CS..EExtended strand (participates in β ladder)trans-64.9126.6176.3-175.383.4000111S13 K38 R127 Y129L11-S13 WeakPolarHBondContact CD1-O 3.42Å; L11-K38 HydrophobicContact CD2-CG 4.45Å; L11-R127 HydrophobicContact CD1-CB 3.88Å; L11-R127 HydrophobicContact CD1-CG 4.37Å; L11-Y129 VanDerWaalsContact CA-CD1 3.5Å; L11-Y129 HydrophobicContact CB-CD1 3.91Å; L11-Y129 HydrophobicContact CB-CE1 3.72Å; L11-Y129 HydrophobicContact CD1-CD1 4.23Å; L11-Y129 HydrophobicContact CD1-CD2 4.16Å; L11-Y129 HydrophobicContact CD1-CE1 3.77Å; L11-Y129 HydrophobicContact CD1-CE2 3.69Å; L11-Y129 HydrophobicContact CD1-CG 4.38Å; L11-Y129 VanDerWaalsContact CD1-CZ 3.46Å; L11-Y129 HydrophobicContact CG-CE1 4.39Å; L11-Y129 VanDerWaalsContact N-CD1 3.31Å
12V96.9Very high96.5Very high72 Ų7251.9 Ų51.944%0.43629%0.287SS..EExtended strand (participates in β ladder)trans-117.8-26.2177.4-63.40000113.8K10 V128 E130K10-V12 PolarHBondContact O-N 2.72Å; V12-V128 HydrophobicContact CG2-CB 4.24Å; V12-V128 HydrophobicContact CG2-CG1 4.04Å; V12-V128 VanDerWaalsContact CG2-O 3.3Å; V12-V128 WeakPolarHBondContact CG2-O 3.25Å; V12-V128 PolarHBondContact N-O 3.36Å; V12-E130 HydrophobicContact CG1-CB 3.96Å; V12-E130 HydrophobicContact CG1-CG 3.92Å; V12-E130 HydrophobicContact CG2-CG 3.87Å
13S96.9Very high97Very high45 Ų4554.4 Ų54.432%0.31530%0.297SS..EExtended strand (participates in β ladder)trans-143.2149.8175.3-175.10000111.5L11 R127 V128L11-S13 WeakPolarHBondContact CD1-O 3.42Å; S13-R127 WeakPolarHBondContact O-CA 3.49Å; S13-V128 PolarHBondContact N-O 2.69Å; S13-V128 PolarHBondContact O-N 2.84Å
14S97.6Very high97.3Very high52 Ų5250.7 Ų50.736%0.36428%0.277SS..EExtended strand (participates in β ladder)trans-150.9113.6178.3179.20000110.2F17S14-F17 WeakPolarHBondContact OG-CB 3.4Å
15E98.1Very high97.5Very high124 Ų12450.9 Ų50.958%0.57929%0.285SS*.EExtended strand (participates in β ladder)trans-113.5138.9-179.1-66.1177.4-17200110.3F17 S125 T126E15-F17 PolarHBondContact O-N 3.01Å; E15-S125 WeakPolarHBondContact O-CA 3.33Å; E15-S125 WeakPolarHBondContact O-CB 3.37Å; E15-S125 PolarHBondContact O-OG 2.81Å; E15-T126 PolarHBondContact N-O 3.32Å; E15-T126 PolarHBondContact O-N 2.73Å; E15-T126 VanDerWaalsContact O-N 3.15Å
16N97.9Very high97.5Very high79 Ų7951.2 Ų51.242%0.42229%0.287SS..SBendtrans55.221.2174-152.836.1000116.3D19 Y20 T124N16-D19 PolarHBondContact O-N 2.9Å; N16-D19 WeakPolarHBondContact OD1-CB 3.47Å; N16-D19 PolarHBondContact OD1-OD2 3.19Å; N16-D19 VanDerWaalsContact OD1-OD2 3.13Å; N16-Y20 PolarHBondContact O-N 2.96Å; N16-Y20 VanDerWaalsContact O-N 3.14Å; N16-T124 WeakPolarHBondContact CB-O 3.37Å; N16-T124 PolarHBondContact ND2-O 3.14Å
17F97.8Very high97.4Very high36 Ų3650.8 Ų50.816%0.15829%0.293CS..Hα-helixtrans-70.7-32.4-174.9-171.5-118.5000113.2S14 E15 Y20 M21 A34 S125 R127S14-F17 WeakPolarHBondContact OG-CB 3.4Å; E15-F17 PolarHBondContact O-N 3.01Å; F17-Y20 HydrophobicContact CD2-CD1 4.07Å; F17-Y20 AromaticContact CE2-CD1 3.99Å; F17-Y20 HydrophobicContact CE2-CD1 3.99Å; F17-Y20 HydrophobicContact CE2-CE1 4.39Å; F17-M21 HydrophobicContact CD1-CE 3.42Å; F17-M21 VanDerWaalsContact CD1-CE 3.42Å; F17-M21 HydrophobicContact CD1-CG 4.29Å; F17-M21 HydrophobicContact CD1-SD 3.87Å; F17-M21 HydrophobicContact CD2-CG 4.46Å; F17-M21 HydrophobicContact CE1-CE 3.54Å; F17-M21 HydrophobicContact CE1-CG 3.95Å; F17-M21 HydrophobicContact CE1-SD 3.33Å; F17-M21 WeakPolarHBondContact CE1-SD 3.29Å; F17-M21 HydrophobicContact CE2-CG 4.14Å; F17-M21 HydrophobicContact CG-CE 4.22Å; F17-M21 HydrophobicContact CZ-CE 4.41Å; F17-M21 HydrophobicContact CZ-CG 3.87Å; F17-M21 HydrophobicContact CZ-SD 3.73Å; F17-M21 WeakPolarHBondContact O-CB 3.15Å; F17-M21 VanDerWaalsContact O-CG 3.3Å; F17-M21 WeakPolarHBondContact O-CG 3.37Å; F17-M21 PolarHBondContact O-N 2.87Å; F17-A34 HydrophobicContact CE1-CB 4.14Å; F17-S125 VanDerWaalsContact CA-OG 3.25Å; F17-S125 WeakPolarHBondContact CA-OG 3.5Å; F17-S125 WeakPolarHBondContact CB-OG 3.27Å; F17-S125 PolarHBondContact N-OG 3.07Å; F17-R127 VanDerWaalsContact CZ-NH1 3.31Å
18D97.7Very high97.3Very high60 Ų6055.9 Ų55.932%0.32131%0.31SS..Hα-helixtrans-63.6-44.9175.7-17072.6000111.5M21 K22 R31D18-M21 PolarHBondContact O-N 3.26Å; D18-K22 WeakPolarHBondContact O-CB 3.29Å; D18-K22 PolarHBondContact O-N 2.83Å; D18-R31 WeakPolarHBondContact O-CD 3.36Å; D18-R31 VanDerWaalsContact OD1-CB 3.27Å; D18-R31 WeakPolarHBondContact OD1-CB 3.38Å; D18-R31 IonicContact OD1-NE 3.54Å; D18-R31 PolarHBondContact OD1-NE 2.88Å; D18-R31 IonicContact OD2-NE 2.72Å
19D98.2Very high97.1Very high76 Ų7656.9 Ų56.941%0.40632%0.324SS..Hα-helixtrans-67.8-40.2178.7-76.7-15.6000111.7N16 M21 K22 E23 V123N16-D19 PolarHBondContact O-N 2.9Å; N16-D19 WeakPolarHBondContact OD1-CB 3.47Å; N16-D19 PolarHBondContact OD1-OD2 3.19Å; N16-D19 VanDerWaalsContact OD1-OD2 3.13Å; D19-M21 PolarHBondContact O-N 3.22Å; D19-K22 WeakPolarHBondContact O-CB 3.44Å; D19-K22 PolarHBondContact O-N 3.4Å; D19-E23 PolarHBondContact O-N 3.48Å; D19-V123 HydrophobicContact CB-CG1 4.04Å
20Y98.5Very high96.9Very high13 Ų1360.3 Ų60.35%0.05135%0.345CS..Hα-helixtrans-57.6-50171.7168.2-102.1000111.5N16 F17 K22 E23 V24 T103 C118 M120N16-Y20 PolarHBondContact O-N 2.96Å; N16-Y20 VanDerWaalsContact O-N 3.14Å; F17-Y20 HydrophobicContact CD2-CD1 4.07Å; F17-Y20 AromaticContact CE2-CD1 3.99Å; F17-Y20 HydrophobicContact CE2-CD1 3.99Å; F17-Y20 HydrophobicContact CE2-CE1 4.39Å; Y20-K22 VanDerWaalsContact C-N 3.29Å; Y20-K22 PolarHBondContact O-N 2.91Å; Y20-E23 PolarHBondContact O-N 3.26Å; Y20-V24 HydrophobicContact CD1-CG2 4.44Å; Y20-V24 HydrophobicContact CD2-CG2 4.27Å; Y20-V24 HydrophobicContact CE1-CG2 3.92Å; Y20-V24 HydrophobicContact CE2-CG2 3.72Å; Y20-V24 WeakPolarHBondContact O-CG2 3.46Å; Y20-V24 PolarHBondContact O-N 2.97Å; Y20-T103 VanDerWaalsContact CE2-OG1 3.29Å; Y20-T103 WeakPolarHBondContact CE2-OG1 3.01Å; Y20-T103 WeakPolarHBondContact OH-CG2 3.45Å; Y20-T103 PolarHBondContact OH-OG1 2.91Å; Y20-C118 HydrophobicContact CD1-CB 3.94Å; Y20-C118 HydrophobicContact CD2-CB 3.76Å; Y20-C118 HydrophobicContact CE1-CB 3.75Å; Y20-C118 HydrophobicContact CE2-CB 3.56Å; Y20-C118 HydrophobicContact CG-CB 3.94Å; Y20-M120 HydrophobicContact CD2-CB 4.4Å; Y20-M120 HydrophobicContact CE2-CB 4.08Å
21M97.9Very high96.9Very high10 Ų1057.4 Ų57.45%0.04933%0.331CS..Hα-helixtrans-61.7-38.4178-76.6-170.1-65.600111.9F17 D18 D19 V24 G25 V26 R31 A34F17-M21 HydrophobicContact CD1-CE 3.42Å; F17-M21 VanDerWaalsContact CD1-CE 3.42Å; F17-M21 HydrophobicContact CD1-CG 4.29Å; F17-M21 HydrophobicContact CD1-SD 3.87Å; F17-M21 HydrophobicContact CD2-CG 4.46Å; F17-M21 HydrophobicContact CE1-CE 3.54Å; F17-M21 HydrophobicContact CE1-CG 3.95Å; F17-M21 HydrophobicContact CE1-SD 3.33Å; F17-M21 WeakPolarHBondContact CE1-SD 3.29Å; F17-M21 HydrophobicContact CE2-CG 4.14Å; F17-M21 HydrophobicContact CG-CE 4.22Å; F17-M21 HydrophobicContact CZ-CE 4.41Å; F17-M21 HydrophobicContact CZ-CG 3.87Å; F17-M21 HydrophobicContact CZ-SD 3.73Å; F17-M21 WeakPolarHBondContact O-CB 3.15Å; F17-M21 VanDerWaalsContact O-CG 3.3Å; F17-M21 WeakPolarHBondContact O-CG 3.37Å; F17-M21 PolarHBondContact O-N 2.87Å; D18-M21 PolarHBondContact O-N 3.26Å; D19-M21 PolarHBondContact O-N 3.22Å; M21-V24 PolarHBondContact O-N 2.83Å; M21-G25 PolarHBondContact O-N 2.84Å; M21-G25 VanDerWaalsContact O-N 3.15Å; M21-V26 HydrophobicContact CB-CB 3.95Å; M21-V26 HydrophobicContact CB-CG1 4.5Å; M21-V26 HydrophobicContact CB-CG2 3.96Å; M21-V26 HydrophobicContact CG-CG2 4.29Å; M21-V26 VanDerWaalsContact O-CB 3.26Å; M21-V26 WeakPolarHBondContact O-CB 3.31Å; M21-V26 VanDerWaalsContact O-CG2 3.32Å; M21-V26 WeakPolarHBondContact O-CG2 3.49Å; M21-V26 PolarHBondContact O-N 3.09Å; M21-R31 HydrophobicContact CB-CG 3.79Å; M21-R31 HydrophobicContact CE-CB 3.81Å; M21-R31 HydrophobicContact CE-CG 4.12Å; M21-R31 WeakPolarHBondContact CE-O 3.45Å; M21-R31 HydrophobicContact SD-CB 4.44Å; M21-R31 HydrophobicContact SD-CG 4.3Å; M21-A34 HydrophobicContact CE-CB 4.02Å; M21-A34 HydrophobicContact SD-CB 3.52Å; M21-A34 VanDerWaalsContact SD-CB 3.52Å
22K97.7Very high96.7Very high126 Ų12661.6 Ų61.655%0.54835%0.349SS..Hα-helixtrans-61.9-44.1175.3-178.1-177172.9-171.40111.2D18 D19 Y20 V24 G25D18-K22 WeakPolarHBondContact O-CB 3.29Å; D18-K22 PolarHBondContact O-N 2.83Å; D19-K22 WeakPolarHBondContact O-CB 3.44Å; D19-K22 PolarHBondContact O-N 3.4Å; Y20-K22 VanDerWaalsContact C-N 3.29Å; Y20-K22 PolarHBondContact O-N 2.91Å; K22-V24 VanDerWaalsContact C-N 3.35Å; K22-G25 WeakPolarHBondContact O-CA 3.35Å; K22-G25 PolarHBondContact O-N 3.13Å
23E97.9Very high96.6Very high67 Ų6761 Ų6131%0.31335%0.345SS..Hα-helixtrans-66.7-36.1179-169.756-135.800112.4D19 Y20 G25 M120 K121 V123D19-E23 PolarHBondContact O-N 3.48Å; Y20-E23 PolarHBondContact O-N 3.26Å; E23-G25 PolarHBondContact O-N 2.91Å; E23-M120 HydrophobicContact CG-CB 4.29Å; E23-M120 HydrophobicContact CG-CG 4.03Å; E23-M120 WeakPolarHBondContact O-CE 3.26Å; E23-K121 HydrophobicContact CG-CB 4.18Å; E23-K121 HydrophobicContact CG-CD 4.29Å; E23-K121 WeakPolarHBondContact OE1-CD 3.4Å; E23-K121 IonicContact OE1-NZ 3.27Å; E23-K121 PolarHBondContact OE1-NZ 3.32Å; E23-V123 HydrophobicContact CB-CB 4.3Å; E23-V123 HydrophobicContact CB-CG2 4.08Å; E23-V123 HydrophobicContact CG-CB 4.39Å; E23-V123 HydrophobicContact CG-CG2 4.01Å
24V97.4Very high96.5Very high4 Ų460 Ų602%0.02434%0.34CS..Hα-helixtrans-62.3-28.4171.21710000112.2Y20 M21 K22 V26 W98 M120Y20-V24 HydrophobicContact CD1-CG2 4.44Å; Y20-V24 HydrophobicContact CD2-CG2 4.27Å; Y20-V24 HydrophobicContact CE1-CG2 3.92Å; Y20-V24 HydrophobicContact CE2-CG2 3.72Å; Y20-V24 WeakPolarHBondContact O-CG2 3.46Å; Y20-V24 PolarHBondContact O-N 2.97Å; M21-V24 PolarHBondContact O-N 2.83Å; K22-V24 VanDerWaalsContact C-N 3.35Å; V24-V26 HydrophobicContact CB-CG2 4.35Å; V24-V26 HydrophobicContact CG1-CG2 4.12Å; V24-W98 HydrophobicContact CG1-CH2 4.42Å; V24-W98 HydrophobicContact CG1-CZ2 4.14Å; V24-M120 VanDerWaalsContact CA-SD 3.53Å; V24-M120 HydrophobicContact CB-SD 4.13Å; V24-M120 HydrophobicContact CG2-SD 3.59Å; V24-M120 VanDerWaalsContact CG2-SD 3.59Å
25G94.9Very high96.3Very high58 Ų5860 Ų6060%0.59835%0.348SS*.THydrogen-bonded Turntrans104.615.1-178.500000114M21 K22 E23 G27M21-G25 PolarHBondContact O-N 2.84Å; M21-G25 VanDerWaalsContact O-N 3.15Å; K22-G25 WeakPolarHBondContact O-CA 3.35Å; K22-G25 PolarHBondContact O-N 3.13Å; E23-G25 PolarHBondContact O-N 2.91Å; G25-G27 PolarHBondContact O-N 3.07Å
26V96.2Very high96Very high11 Ų1160.1 Ų60.17%0.06735%0.35CS..  trans-67.8128.7178.2-176.50000110M21 V24 T30 R31 D77M21-V26 HydrophobicContact CB-CB 3.95Å; M21-V26 HydrophobicContact CB-CG1 4.5Å; M21-V26 HydrophobicContact CB-CG2 3.96Å; M21-V26 HydrophobicContact CG-CG2 4.29Å; M21-V26 VanDerWaalsContact O-CB 3.26Å; M21-V26 WeakPolarHBondContact O-CB 3.31Å; M21-V26 VanDerWaalsContact O-CG2 3.32Å; M21-V26 WeakPolarHBondContact O-CG2 3.49Å; M21-V26 PolarHBondContact O-N 3.09Å; V24-V26 HydrophobicContact CB-CG2 4.35Å; V24-V26 HydrophobicContact CG1-CG2 4.12Å; V26-T30 HydrophobicContact CG1-CG2 3.66Å; V26-R31 HydrophobicContact CB-CG 3.84Å; V26-R31 HydrophobicContact CG1-CG 3.64Å; V26-R31 WeakPolarHBondContact O-CD 3.47Å; V26-R31 WeakPolarHBondContact O-CG 2.96Å; V26-R31 PolarHBondContact O-NH1 2.82Å; V26-D77 HydrophobicContact CG1-CB 4.4Å; V26-D77 HydrophobicContact CG2-CB 3.8Å; V26-D77 WeakPolarHBondContact CG2-OD2 3.31Å
27G95.4Very high95.8Very high44 Ų4456.9 Ų56.945%0.45433%0.334SS..  trans-62.8149.5179.300000113.5G25 A29 T30 R31G25-G27 PolarHBondContact O-N 3.07Å; G27-A29 VanDerWaalsContact C-N 3.32Å; G27-A29 PolarHBondContact O-N 2.91Å; G27-T30 PolarHBondContact O-N 2.77Å; G27-T30 VanDerWaalsContact O-N 3.12Å; G27-R31 WeakPolarHBondContact O-CG 3.35Å; G27-R31 PolarHBondContact O-N 2.83Å
28F94.7Very high95.6Very high127 Ų12763.2 Ų63.256%0.55736%0.361SS*.Hα-helixtrans-52.7-43.2-172.1-179.7-102.9000114.2R31 K32F28-R31 PolarHBondContact O-N 2.96Å; F28-K32 HydrophobicContact CE1-CG 4.19Å; F28-K32 HydrophobicContact CZ-CD 4.4Å; F28-K32 HydrophobicContact CZ-CG 4.23Å; F28-K32 WeakPolarHBondContact O-CG 3.41Å; F28-K32 PolarHBondContact O-N 2.86Å; F28-K32 VanDerWaalsContact O-N 3.07Å
29A94.5Very high95.5Very high73 Ų7360.9 Ų60.960%0.60335%0.35SS*.Hα-helixtrans-62.4-48179.200000111.9G27 R31 K32 V33G27-A29 VanDerWaalsContact C-N 3.32Å; G27-A29 PolarHBondContact O-N 2.91Å; A29-R31 VanDerWaalsContact C-N 3.3Å; A29-R31 PolarHBondContact O-N 3.39Å; A29-K32 PolarHBondContact O-N 2.72Å; A29-V33 PolarHBondContact O-N 2.72Å
30T94Very high95.4Very high73 Ų7359.9 Ų59.945%0.44834%0.344SS..Hα-helixtrans-61.1-39.5176.9-51.10000111.3V26 G27 K32 V33 A34V26-T30 HydrophobicContact CG1-CG2 3.66Å; G27-T30 PolarHBondContact O-N 2.77Å; G27-T30 VanDerWaalsContact O-N 3.12Å; T30-K32 PolarHBondContact O-N 2.97Å; T30-V33 PolarHBondContact O-N 2.93Å; T30-A34 VanDerWaalsContact O-CB 3.24Å; T30-A34 WeakPolarHBondContact O-CB 3.47Å; T30-A34 PolarHBondContact O-N 2.93Å
31R96.6Very high95.4Very high33 Ų3359.7 Ų59.713%0.12534%0.344CS..Hα-helixtrans-62.5-41.5176.4-61.5-158.3-53.7-100.47.9112.9D18 M21 V26 G27 F28 A29 A34 G35D18-R31 WeakPolarHBondContact O-CD 3.36Å; D18-R31 VanDerWaalsContact OD1-CB 3.27Å; D18-R31 WeakPolarHBondContact OD1-CB 3.38Å; D18-R31 IonicContact OD1-NE 3.54Å; D18-R31 PolarHBondContact OD1-NE 2.88Å; D18-R31 IonicContact OD2-NE 2.72Å; M21-R31 HydrophobicContact CB-CG 3.79Å; M21-R31 HydrophobicContact CE-CB 3.81Å; M21-R31 HydrophobicContact CE-CG 4.12Å; M21-R31 WeakPolarHBondContact CE-O 3.45Å; M21-R31 HydrophobicContact SD-CB 4.44Å; M21-R31 HydrophobicContact SD-CG 4.3Å; V26-R31 HydrophobicContact CB-CG 3.84Å; V26-R31 HydrophobicContact CG1-CG 3.64Å; V26-R31 WeakPolarHBondContact O-CD 3.47Å; V26-R31 WeakPolarHBondContact O-CG 2.96Å; V26-R31 PolarHBondContact O-NH1 2.82Å; G27-R31 WeakPolarHBondContact O-CG 3.35Å; G27-R31 PolarHBondContact O-N 2.83Å; F28-R31 PolarHBondContact O-N 2.96Å; A29-R31 VanDerWaalsContact C-N 3.3Å; A29-R31 PolarHBondContact O-N 3.39Å; R31-A34 PolarHBondContact O-N 2.83Å; R31-G35 PolarHBondContact O-N 2.53Å
32K94.7Very high95.4Very high111 Ų11161.1 Ų61.148%0.48335%0.352SS..Hα-helixtrans-60.7-46.9176.7-71.3-62.9-177-172.10111.8F28 A29 T30 G35 M36F28-K32 HydrophobicContact CE1-CG 4.19Å; F28-K32 HydrophobicContact CZ-CD 4.4Å; F28-K32 HydrophobicContact CZ-CG 4.23Å; F28-K32 WeakPolarHBondContact O-CG 3.41Å; F28-K32 PolarHBondContact O-N 2.86Å; F28-K32 VanDerWaalsContact O-N 3.07Å; A29-K32 PolarHBondContact O-N 2.72Å; T30-K32 PolarHBondContact O-N 2.97Å; K32-G35 PolarHBondContact O-N 2.94Å; K32-M36 WeakPolarHBondContact O-CE 3.4Å; K32-M36 WeakPolarHBondContact O-CG 3.46Å; K32-M36 PolarHBondContact O-N 3.09Å
33V94.3Very high95.4Very high58 Ų5855.3 Ų55.335%0.35233%0.326SS..Hα-helixtrans-63.6-47.4177.3177.20000111A29 T30 G35 M36 A37 F58A29-V33 PolarHBondContact O-N 2.72Å; T30-V33 PolarHBondContact O-N 2.93Å; V33-G35 VanDerWaalsContact C-N 3.32Å; V33-G35 PolarHBondContact O-N 2.91Å; V33-M36 PolarHBondContact O-N 3.06Å; V33-M36 VanDerWaalsContact O-N 3.16Å; V33-A37 PolarHBondContact O-N 2.91Å; V33-F58 HydrophobicContact CG1-CB 3.8Å; V33-F58 HydrophobicContact CG1-CD1 3.43Å; V33-F58 VanDerWaalsContact CG1-CD1 3.43Å; V33-F58 HydrophobicContact CG1-CD2 4Å; V33-F58 HydrophobicContact CG1-CE1 3.92Å; V33-F58 HydrophobicContact CG1-CE2 4.43Å; V33-F58 HydrophobicContact CG1-CG 3.46Å; V33-F58 VanDerWaalsContact CG1-CG 3.46Å; V33-F58 HydrophobicContact CG1-CZ 4.39Å
34A94Very high95.4Very high26 Ų2654.7 Ų54.722%0.21533%0.33CS..Hα-helixtrans-66.2-31.7-178.500000113.4F17 M21 T30 R31 M36 A37F17-A34 HydrophobicContact CE1-CB 4.14Å; M21-A34 HydrophobicContact CE-CB 4.02Å; M21-A34 HydrophobicContact SD-CB 3.52Å; M21-A34 VanDerWaalsContact SD-CB 3.52Å; T30-A34 VanDerWaalsContact O-CB 3.24Å; T30-A34 WeakPolarHBondContact O-CB 3.47Å; T30-A34 PolarHBondContact O-N 2.93Å; R31-A34 PolarHBondContact O-N 2.83Å; A34-M36 VanDerWaalsContact C-N 3.33Å; A34-A37 PolarHBondContact O-N 2.8Å
35G93.5Very high95.4Very high52 Ų5257.1 Ų57.154%0.53634%0.344SS..Hα-helixtrans-69.8-27.5174.200000113.7R31 K32 V33R31-G35 PolarHBondContact O-N 2.53Å; K32-G35 PolarHBondContact O-N 2.94Å; V33-G35 VanDerWaalsContact C-N 3.32Å; V33-G35 PolarHBondContact O-N 2.91Å
36M92.4Very high95.4Very high125 Ų12560.9 Ų60.962%0.61635%0.351SS*.Hα-helixtrans-85.7-21.9174.6-65.3-176.1-65.400112.8K32 V33 A34 K38K32-M36 WeakPolarHBondContact O-CE 3.4Å; K32-M36 WeakPolarHBondContact O-CG 3.46Å; K32-M36 PolarHBondContact O-N 3.09Å; V33-M36 PolarHBondContact O-N 3.06Å; V33-M36 VanDerWaalsContact O-N 3.16Å; A34-M36 VanDerWaalsContact C-N 3.33Å; M36-K38 PolarHBondContact O-N 2.88Å
37A93.5Very high95.4Very high11 Ų1163.6 Ų63.69%0.09138%0.381CS..  trans-67.2131.9-179.400000111.7V33 A34 P39 F58V33-A37 PolarHBondContact O-N 2.91Å; A34-A37 PolarHBondContact O-N 2.8Å; A37-P39 WeakPolarHBondContact O-CD 3.39Å; A37-F58 HydrophobicContact CB-CD2 3.82Å; A37-F58 HydrophobicContact CB-CE2 4.3Å
38K93.4Very high95.3Very high169 Ų16966.1 Ų66.174%0.73538%0.384SS*.  trans-110.973.9170.5-63.3-174.1-179.5-174.90109.5L11 M36L11-K38 HydrophobicContact CD2-CG 4.45Å; M36-K38 PolarHBondContact O-N 2.88Å
39P94.9Very high95.5Very high11 Ų1162.2 Ų62.27%0.07137%0.37CS..  trans-67.3147.6-176.527.5-35.5000111.9A37 S54 E55A37-P39 WeakPolarHBondContact O-CD 3.39Å; P39-S54 WeakPolarHBondContact CB-OG 3.37Å; P39-E55 CarbonylContact C-O 3.58Å; P39-E55 WeakPolarHBondContact CA-O 3.26Å; P39-E55 WeakPolarHBondContact CB-O 3.07Å
40N96.8Very high95.6Very high55 Ų5559 Ų5929%0.29434%0.343SS..EExtended strand (participates in β ladder)trans-82.5140.5158.8-64.4-26.4000108.7T8 W9 K10 S54 E55T8-N40 HydrophobicContact CG2-CB 4.31Å; W9-N40 CarbonylContact O-C 3.49Å; W9-N40 VanDerWaalsContact O-CA 3.29Å; W9-N40 WeakPolarHBondContact O-CA 3.33Å; K10-N40 WeakPolarHBondContact CG-OD1 3.21Å; N40-S54 CarbonylContact O-C 3.52Å; N40-S54 WeakPolarHBondContact O-CA 3.44Å; N40-E55 PolarHBondContact N-O 2.87Å; N40-E55 PolarHBondContact O-N 3.02Å
41M97.9Very high95.8Very high10 Ų1056.6 Ų56.65%0.04933%0.328CS..EExtended strand (participates in β ladder)trans-109.3119.8170.1-173.7-179.8-38.800108.8T8 W9 I43 I52 R53 L114 V116 Y129T8-M41 CarbonylContact C-O 3.54Å; T8-M41 WeakPolarHBondContact CA-O 3.37Å; W9-M41 HydrophobicContact CB-CB 4.2Å; W9-M41 WeakPolarHBondContact CB-O 3.35Å; W9-M41 PolarHBondContact N-O 3.49Å; W9-M41 PolarHBondContact O-N 3.35Å; M41-I43 HydrophobicContact CG-CD1 4.41Å; M41-I43 HydrophobicContact CG-CG1 4.16Å; M41-I43 HydrophobicContact SD-CD1 4.08Å; M41-I43 HydrophobicContact SD-CG1 4.45Å; M41-I52 HydrophobicContact CG-CG2 4.04Å; M41-I52 HydrophobicContact SD-CG2 4.27Å; M41-R53 CarbonylContact C-O 3.58Å; M41-R53 WeakPolarHBondContact CA-O 3.33Å; M41-L114 HydrophobicContact CE-CD2 4.37Å; M41-L114 HydrophobicContact SD-CD2 3.79Å; M41-V116 HydrophobicContact CE-CG2 3.92Å; M41-Y129 HydrophobicContact CB-CD1 4.33Å; M41-Y129 HydrophobicContact CB-CE1 4.16Å; M41-Y129 HydrophobicContact CE-CD1 4.46Å; M41-Y129 HydrophobicContact CE-CD2 4.24Å; M41-Y129 HydrophobicContact CE-CE1 3.92Å; M41-Y129 HydrophobicContact CE-CE2 3.67Å; M41-Y129 VanDerWaalsContact CE-CZ 3.5Å
42I98.3Very high95.9Very high40 Ų4055.5 Ų55.521%0.20533%0.325CS..EExtended strand (participates in β ladder)trans-110.7123.4179.9-57.8155000107.1G7 T8 I52 R53 E55G7-I42 WeakPolarHBondContact O-CA 3.32Å; T8-I42 HydrophobicContact CG2-CG1 3.9Å; I42-I52 WeakPolarHBondContact O-CA 3.42Å; I42-R53 HydrophobicContact CB-CB 4.3Å; I42-R53 PolarHBondContact N-O 3.49Å; I42-R53 PolarHBondContact O-N 2.86Å; I42-E55 HydrophobicContact CD1-CG 4.03Å; I42-E55 WeakPolarHBondContact CD1-OE2 3.44Å
43I98Very high96Very high4 Ų455 Ų552%0.02132%0.32CS..EExtended strand (participates in β ladder)trans-118.9125.9179.2-54-179.4000108.2F5 V6 G7 M41 I50 T51 I52 L114F5-I43 HydrophobicContact CB-CD1 3.95Å; F5-I43 HydrophobicContact CB-CG2 4.18Å; F5-I43 WeakPolarHBondContact O-CB 3.34Å; V6-I43 WeakPolarHBondContact CA-O 3.45Å; G7-I43 PolarHBondContact N-O 2.93Å; G7-I43 PolarHBondContact O-N 2.84Å; M41-I43 HydrophobicContact CG-CD1 4.41Å; M41-I43 HydrophobicContact CG-CG1 4.16Å; M41-I43 HydrophobicContact SD-CD1 4.08Å; M41-I43 HydrophobicContact SD-CG1 4.45Å; I43-I50 HydrophobicContact CG2-CG2 4.28Å; I43-T51 WeakPolarHBondContact CA-O 3.29Å; I43-I52 HydrophobicContact CG1-CG1 4.22Å; I43-I52 HydrophobicContact CG2-CG1 4.44Å; I43-L114 HydrophobicContact CD1-CD2 4.26Å
44S97.7Very high96.2Very high54 Ų5453.8 Ų53.838%0.37831%0.314SS..EExtended strand (participates in β ladder)trans-132.6158.317761.60000111.2I50 T51S44-I50 WeakPolarHBondContact O-CA 3.46Å; S44-T51 PolarHBondContact N-O 2.77Å; S44-T51 PolarHBondContact O-N 3.46Å
45V96.7Very high96.3Very high54 Ų5455.4 Ų55.433%0.32732%0.317SS..EExtended strand (participates in β ladder)trans-130.3130.3178.8179.20000108.2C2 V6 V49 I50C2-V45 HydrophobicContact CB-CG2 4.47Å; V6-V45 HydrophobicContact CG2-CB 4.36Å; V6-V45 HydrophobicContact CG2-CG2 3.63Å; V45-V49 WeakPolarHBondContact CA-O 3.46Å; V45-I50 HydrophobicContact CG2-CG1 4.24Å
46N95.9Very high96.2Very high138 Ų13854.3 Ų54.374%0.73830%0.301SS*.EExtended strand (participates in β ladder)trans-131.6100.4172.7-176.211.1000109.1D48 V49N46-D48 PolarHBondContact O-N 2.79Å; N46-V49 PolarHBondContact N-O 3.48Å; N46-V49 PolarHBondContact O-N 2.87Å; N46-V49 VanDerWaalsContact O-N 3.13Å
47G95.2Very high96.1Very high68 Ų6854.7 Ų54.770%0.70131%0.311SS*.THydrogen-bonded Turntrans63.9-120-171.200000111.2
48D95Very high95.9Very high96 Ų9659.6 Ų59.651%0.51333%0.33SS..THydrogen-bonded Turntrans-95.51.5177.566.5-12.6000113.7N46 K66N46-D48 PolarHBondContact O-N 2.79Å; D48-K66 VanDerWaalsContact CG-CE 3.42Å; D48-K66 VanDerWaalsContact CG-NZ 3.27Å; D48-K66 WeakPolarHBondContact OD1-CE 3.37Å; D48-K66 IonicContact OD1-NZ 3.13Å; D48-K66 PolarHBondContact OD1-NZ 3.27Å; D48-K66 VanDerWaalsContact OD1-NZ 3.13Å; D48-K66 WeakPolarHBondContact OD2-CD 3.28Å; D48-K66 WeakPolarHBondContact OD2-CE 3.36Å; D48-K66 IonicContact OD2-NZ 2.68Å; D48-K66 PolarHBondContact OD2-NZ 2.93Å
49V97.4Very high95.6Very high45 Ų4555.4 Ų55.427%0.27331%0.312SS..EExtended strand (participates in β ladder)trans-96.9125.9178.8-177.70000110V45 N46 K66V45-V49 WeakPolarHBondContact CA-O 3.46Å; N46-V49 PolarHBondContact N-O 3.48Å; N46-V49 PolarHBondContact O-N 2.87Å; N46-V49 VanDerWaalsContact O-N 3.13Å; V49-K66 HydrophobicContact CG2-CG 4.24Å
50I97.8Very high95.6Very high6 Ų659.7 Ų59.73%0.03134%0.335CS..EExtended strand (participates in β ladder)trans-106.3133.5174.2-55.1166.6000107.7C2 I43 S44 V45 S64 F65 L67C2-I50 HydrophobicContact CB-CD1 3.95Å; C2-I50 WeakPolarHBondContact SG-CD1 3.32Å; I43-I50 HydrophobicContact CG2-CG2 4.28Å; S44-I50 WeakPolarHBondContact O-CA 3.46Å; V45-I50 HydrophobicContact CG2-CG1 4.24Å; I50-S64 WeakPolarHBondContact O-CA 3.5Å; I50-F65 HydrophobicContact CB-CD2 4.34Å; I50-F65 HydrophobicContact CB-CE1 4.12Å; I50-F65 HydrophobicContact CB-CE2 3.79Å; I50-F65 HydrophobicContact CB-CZ 3.67Å; I50-F65 HydrophobicContact CD1-CE2 3.83Å; I50-F65 HydrophobicContact CD1-CZ 4.3Å; I50-F65 HydrophobicContact CG1-CE2 4.37Å; I50-F65 HydrophobicContact CG2-CE1 4.01Å; I50-F65 HydrophobicContact CG2-CE2 4.12Å; I50-F65 HydrophobicContact CG2-CZ 3.53Å; I50-F65 PolarHBondContact N-O 2.55Å; I50-F65 WeakPolarHBondContact O-CD1 3.41Å; I50-F65 PolarHBondContact O-N 2.87Å; I50-L67 HydrophobicContact CD1-CD1 4.16Å; I50-L67 HydrophobicContact CD1-CD2 3.68Å; I50-L67 HydrophobicContact CD1-CG 3.66Å
51T98.3Very high95.6Very high23 Ų2359.1 Ų59.114%0.14133%0.333CS..EExtended strand (participates in β ladder)trans-114.7130.9174.3-58.80000109.5I43 S44 E62 I63 S64I43-T51 WeakPolarHBondContact CA-O 3.29Å; S44-T51 PolarHBondContact N-O 2.77Å; S44-T51 PolarHBondContact O-N 3.46Å; T51-E62 HydrophobicContact CG2-CG 3.54Å; T51-I63 CarbonylContact C-O 3.54Å; T51-I63 VanDerWaalsContact CA-O 3.29Å; T51-I63 WeakPolarHBondContact CA-O 3.38Å; T51-S64 PolarHBondContact OG1-OG 3.1Å
52I98.1Very high95.6Very high10 Ų1063.3 Ų63.35%0.05135%0.352CS..EExtended strand (participates in β ladder)trans-117117.6169.6-60.7173.5000107.4M41 I42 I43 E62 I63 F65 L92M41-I52 HydrophobicContact CG-CG2 4.04Å; M41-I52 HydrophobicContact SD-CG2 4.27Å; I42-I52 WeakPolarHBondContact O-CA 3.42Å; I43-I52 HydrophobicContact CG1-CG1 4.22Å; I43-I52 HydrophobicContact CG2-CG1 4.44Å; I52-E62 WeakPolarHBondContact O-CA 3.35Å; I52-I63 HydrophobicContact CB-CD1 4.37Å; I52-I63 HydrophobicContact CB-CG1 3.94Å; I52-I63 PolarHBondContact N-O 3.4Å; I52-I63 PolarHBondContact O-N 3.22Å; I52-F65 HydrophobicContact CD1-CE1 3.78Å; I52-F65 HydrophobicContact CD1-CZ 3.88Å; I52-F65 HydrophobicContact CG1-CE1 3.89Å; I52-F65 HydrophobicContact CG1-CZ 4.25Å; I52-L92 HydrophobicContact CD1-CD2 3.93Å
53R97.8Very high95.6Very high99 Ų9962.3 Ų62.337%0.37435%0.347SS..EExtended strand (participates in β ladder)trans-111.2134.3174.2-170.5-172.5-65.7176.3-1110.2M41 I42 E55 T61 E62M41-R53 CarbonylContact C-O 3.58Å; M41-R53 WeakPolarHBondContact CA-O 3.33Å; I42-R53 HydrophobicContact CB-CB 4.3Å; I42-R53 PolarHBondContact N-O 3.49Å; I42-R53 PolarHBondContact O-N 2.86Å; R53-E55 WeakPolarHBondContact CD-OE1 3.21Å; R53-E55 HydrophobicContact CG-CG 3.9Å; R53-E55 IonicContact CZ-OE1 3.15Å; R53-E55 IonicContact NE-OE1 2.73Å; R53-E55 IonicContact NH1-OE1 2.72Å; R53-E55 PolarHBondContact NH1-OE1 3.03Å; R53-T61 CarbonylContact C-O 3.58Å; R53-T61 VanDerWaalsContact CA-O 3.31Å; R53-T61 WeakPolarHBondContact CA-O 3.43Å; R53-T61 WeakPolarHBondContact CG-O 3.5Å; R53-E62 HydrophobicContact CB-CG 4.34Å; R53-E62 HydrophobicContact CG-CB 4.28Å; R53-E62 IonicContact CZ-OE2 2.93Å; R53-E62 IonicContact NE-OE2 2.71Å; R53-E62 PolarHBondContact NE-OE2 3.05Å; R53-E62 IonicContact NH2-OE2 3.08Å; R53-E62 PolarHBondContact NH2-OE2 2.89Å
54S96.8Very high95.5Very high33 Ų3364.9 Ų64.923%0.23137%0.366CS..EExtended strand (participates in β ladder)trans-109.8121.2169.5-168.80000108.7P39 N40 N60 T61P39-S54 WeakPolarHBondContact CB-OG 3.37Å; N40-S54 CarbonylContact O-C 3.52Å; N40-S54 WeakPolarHBondContact O-CA 3.44Å; S54-N60 CarbonylContact O-C 3.57Å; S54-N60 WeakPolarHBondContact O-CA 3.29Å; S54-T61 PolarHBondContact N-O 2.83Å; S54-T61 PolarHBondContact O-N 2.8Å
55E96.4Very high95.6Very high60 Ų6062.7 Ų62.728%0.2835%0.349SS..EExtended strand (participates in β ladder)trans-117.6129.3-178.7-66.2-175.417000111P39 N40 I42 R53 N60P39-E55 CarbonylContact C-O 3.58Å; P39-E55 WeakPolarHBondContact CA-O 3.26Å; P39-E55 WeakPolarHBondContact CB-O 3.07Å; N40-E55 PolarHBondContact N-O 2.87Å; N40-E55 PolarHBondContact O-N 3.02Å; I42-E55 HydrophobicContact CD1-CG 4.03Å; I42-E55 WeakPolarHBondContact CD1-OE2 3.44Å; R53-E55 WeakPolarHBondContact CD-OE1 3.21Å; R53-E55 HydrophobicContact CG-CG 3.9Å; R53-E55 IonicContact CZ-OE1 3.15Å; R53-E55 IonicContact NE-OE1 2.73Å; R53-E55 IonicContact NH1-OE1 2.72Å; R53-E55 PolarHBondContact NH1-OE1 3.03Å; E55-N60 VanDerWaalsContact CA-OD1 3.26Å; E55-N60 WeakPolarHBondContact CA-OD1 3.27Å
56S92.4Very high95.6Very high30 Ų3063.4 Ų63.421%0.2135%0.348CS..  trans-146.8172.517473.30000111F58 K59 N60S56-F58 PolarHBondContact O-N 3.1Å; S56-F58 PolarHBondContact OG-N 3.24Å; S56-K59 PolarHBondContact N-O 2.82Å; S56-K59 PolarHBondContact OG-N 3.24Å; S56-K59 VanDerWaalsContact OG-N 3.1Å; S56-K59 PolarHBondContact OG-O 2.77Å; S56-N60 PolarHBondContact N-OD1 2.86Å; S56-N60 PolarHBondContact O-OD1 2.99Å
57T89.5Confident95.7Very high133 Ų13360.2 Ų60.282%0.81633%0.33SS*.SBendtrans-66.5-15.9172.852.70000113.7
58F88.7Confident95.8Very high114 Ų11459.1 Ų59.150%0.532%0.32SS..SBendtrans-105.4-43.5-171.6-62.1-73.9000113.4V33 A37 S56V33-F58 HydrophobicContact CG1-CB 3.8Å; V33-F58 HydrophobicContact CG1-CD1 3.43Å; V33-F58 VanDerWaalsContact CG1-CD1 3.43Å; V33-F58 HydrophobicContact CG1-CD2 4Å; V33-F58 HydrophobicContact CG1-CE1 3.92Å; V33-F58 HydrophobicContact CG1-CE2 4.43Å; V33-F58 HydrophobicContact CG1-CG 3.46Å; V33-F58 VanDerWaalsContact CG1-CG 3.46Å; V33-F58 HydrophobicContact CG1-CZ 4.39Å; A37-F58 HydrophobicContact CB-CD2 3.82Å; A37-F58 HydrophobicContact CB-CE2 4.3Å; S56-F58 PolarHBondContact O-N 3.1Å; S56-F58 PolarHBondContact OG-N 3.24Å
59K88.4Confident96Very high81 Ų8159.8 Ų59.835%0.35232%0.32SS..  trans-155.4141.1-179.4-166163.9-175.81740109.6S56 T61 A76 D78S56-K59 PolarHBondContact N-O 2.82Å; S56-K59 PolarHBondContact OG-N 3.24Å; S56-K59 VanDerWaalsContact OG-N 3.1Å; S56-K59 PolarHBondContact OG-O 2.77Å; K59-T61 HydrophobicContact CG-CG2 4.48Å; K59-A76 VanDerWaalsContact CD-O 3.31Å; K59-A76 WeakPolarHBondContact CD-O 3.47Å; K59-A76 VanDerWaalsContact CE-O 3.29Å; K59-A76 WeakPolarHBondContact CE-O 3.46Å; K59-A76 PolarHBondContact NZ-O 2.92Å; K59-D78 IonicContact NZ-OD1 3.7Å; K59-D78 PolarHBondContact NZ-OD1 2.89Å; K59-D78 IonicContact NZ-OD2 2.65Å; K59-D78 PolarHBondContact NZ-OD2 2.87Å; K59-D78 VanDerWaalsContact NZ-OD2 3.08Å
60N94.7Very high96Very high101 Ų10163.1 Ų63.154%0.5433%0.332SS..  trans-114.4137.8172.2-62.1-17.9000108.7S54 E55 S56S54-N60 CarbonylContact O-C 3.57Å; S54-N60 WeakPolarHBondContact O-CA 3.29Å; E55-N60 VanDerWaalsContact CA-OD1 3.26Å; E55-N60 WeakPolarHBondContact CA-OD1 3.27Å; S56-N60 PolarHBondContact N-OD1 2.86Å; S56-N60 PolarHBondContact O-OD1 2.99Å
61T96.1Very high96.1Very high42 Ų4264.5 Ų64.526%0.25834%0.338SS..EExtended strand (participates in β ladder)trans-133152.6174.259.90000110.3R53 S54 K59 A76R53-T61 CarbonylContact C-O 3.58Å; R53-T61 VanDerWaalsContact CA-O 3.31Å; R53-T61 WeakPolarHBondContact CA-O 3.43Å; R53-T61 WeakPolarHBondContact CG-O 3.5Å; S54-T61 PolarHBondContact N-O 2.83Å; S54-T61 PolarHBondContact O-N 2.8Å; K59-T61 HydrophobicContact CG-CG2 4.48Å; T61-A76 HydrophobicContact CG2-CB 3.78Å
62E97.7Very high96.1Very high98 Ų9869.2 Ų69.246%0.45836%0.362SS..EExtended strand (participates in β ladder)trans-141.8136.3176.3-174.3175.294.200109.2T51 I52 R53T51-E62 HydrophobicContact CG2-CG 3.54Å; I52-E62 WeakPolarHBondContact O-CA 3.35Å; R53-E62 HydrophobicContact CB-CG 4.34Å; R53-E62 HydrophobicContact CG-CB 4.28Å; R53-E62 IonicContact CZ-OE2 2.93Å; R53-E62 IonicContact NE-OE2 2.71Å; R53-E62 PolarHBondContact NE-OE2 3.05Å; R53-E62 IonicContact NH2-OE2 3.08Å; R53-E62 PolarHBondContact NH2-OE2 2.89Å
63I98Very high96.1Very high20 Ų2069.7 Ų69.710%0.10336%0.364CS..EExtended strand (participates in β ladder)trans-125.6139.8168.360.9178.6000108.7T51 I52 F65 F71 E73 I85T51-I63 CarbonylContact C-O 3.54Å; T51-I63 VanDerWaalsContact CA-O 3.29Å; T51-I63 WeakPolarHBondContact CA-O 3.38Å; I52-I63 HydrophobicContact CB-CD1 4.37Å; I52-I63 HydrophobicContact CB-CG1 3.94Å; I52-I63 PolarHBondContact N-O 3.4Å; I52-I63 PolarHBondContact O-N 3.22Å; I63-F65 HydrophobicContact CD1-CD1 4.29Å; I63-F65 HydrophobicContact CD1-CE1 4.24Å; I63-F65 HydrophobicContact CG1-CD1 4.16Å; I63-F65 HydrophobicContact CG1-CE1 4.23Å; I63-F71 HydrophobicContact CB-CE2 4.11Å; I63-F71 HydrophobicContact CB-CZ 4.45Å; I63-F71 HydrophobicContact CD1-CZ 4.28Å; I63-F71 HydrophobicContact CG2-CE2 4.27Å; I63-E73 HydrophobicContact CG2-CG 3.77Å; I63-I85 HydrophobicContact CD1-CD1 3.92Å
64S97.9Very high96Very high58 Ų5869.3 Ų69.341%0.40637%0.373SS..EExtended strand (participates in β ladder)trans-126.1128.7172.9-67.50000109.1I50 T51I50-S64 WeakPolarHBondContact O-CA 3.5Å; T51-S64 PolarHBondContact OG1-OG 3.1Å
65F98.3Very high96Very high8 Ų868 Ų684%0.03536%0.363CS..EExtended strand (participates in β ladder)trans-151161.7-169.160.5-86.1000111.7I50 I52 I63 L67 F71 I85 L92I50-F65 HydrophobicContact CB-CD2 4.34Å; I50-F65 HydrophobicContact CB-CE1 4.12Å; I50-F65 HydrophobicContact CB-CE2 3.79Å; I50-F65 HydrophobicContact CB-CZ 3.67Å; I50-F65 HydrophobicContact CD1-CE2 3.83Å; I50-F65 HydrophobicContact CD1-CZ 4.3Å; I50-F65 HydrophobicContact CG1-CE2 4.37Å; I50-F65 HydrophobicContact CG2-CE1 4.01Å; I50-F65 HydrophobicContact CG2-CE2 4.12Å; I50-F65 HydrophobicContact CG2-CZ 3.53Å; I50-F65 PolarHBondContact N-O 2.55Å; I50-F65 WeakPolarHBondContact O-CD1 3.41Å; I50-F65 PolarHBondContact O-N 2.87Å; I52-F65 HydrophobicContact CD1-CE1 3.78Å; I52-F65 HydrophobicContact CD1-CZ 3.88Å; I52-F65 HydrophobicContact CG1-CE1 3.89Å; I52-F65 HydrophobicContact CG1-CZ 4.25Å; I63-F65 HydrophobicContact CD1-CD1 4.29Å; I63-F65 HydrophobicContact CD1-CE1 4.24Å; I63-F65 HydrophobicContact CG1-CD1 4.16Å; I63-F65 HydrophobicContact CG1-CE1 4.23Å; F65-L67 HydrophobicContact CE2-CD2 4.18Å; F65-F71 HydrophobicContact CB-CD1 3.72Å; F65-F71 HydrophobicContact CB-CE1 3.48Å; F65-F71 VanDerWaalsContact CB-CE1 3.48Å; F65-F71 HydrophobicContact CB-CG 4.35Å; F65-F71 HydrophobicContact CB-CZ 3.92Å; F65-F71 HydrophobicContact CD1-CZ 4.37Å; F65-F71 HydrophobicContact CG-CE1 4.07Å; F65-F71 HydrophobicContact CG-CZ 4.33Å; F65-I85 HydrophobicContact CD1-CD1 3.59Å; F65-I85 HydrophobicContact CD2-CB 3.68Å; F65-I85 HydrophobicContact CD2-CD1 3.81Å; F65-I85 HydrophobicContact CD2-CG1 4.16Å; F65-I85 HydrophobicContact CD2-CG2 4.14Å; F65-I85 HydrophobicContact CE1-CD1 3.42Å; F65-I85 VanDerWaalsContact CE1-CD1 3.42Å; F65-I85 HydrophobicContact CE2-CB 3.52Å; F65-I85 HydrophobicContact CE2-CD1 3.66Å; F65-I85 HydrophobicContact CE2-CG1 4.12Å; F65-I85 HydrophobicContact CE2-CG2 3.43Å; F65-I85 VanDerWaalsContact CE2-CG2 3.43Å; F65-I85 HydrophobicContact CG-CB 4.44Å; F65-I85 HydrophobicContact CG-CD1 3.78Å; F65-I85 HydrophobicContact CG-CG1 4.45Å; F65-I85 HydrophobicContact CZ-CB 4.17Å; F65-I85 HydrophobicContact CZ-CD1 3.46Å; F65-I85 VanDerWaalsContact CZ-CD1 3.46Å; F65-I85 HydrophobicContact CZ-CG1 4.37Å; F65-I85 HydrophobicContact CZ-CG2 3.86Å; F65-L92 HydrophobicContact CZ-CD2 4.41Å
66K97.9Very high95.8Very high69 Ų6967.6 Ų67.630%0.337%0.371SS..EExtended strand (participates in β ladder)trans-106.5143.2166.8-61.4-172.8177.2-161.80108.7D48 V49 G68 Q69D48-K66 VanDerWaalsContact CG-CE 3.42Å; D48-K66 VanDerWaalsContact CG-NZ 3.27Å; D48-K66 WeakPolarHBondContact OD1-CE 3.37Å; D48-K66 IonicContact OD1-NZ 3.13Å; D48-K66 PolarHBondContact OD1-NZ 3.27Å; D48-K66 VanDerWaalsContact OD1-NZ 3.13Å; D48-K66 WeakPolarHBondContact OD2-CD 3.28Å; D48-K66 WeakPolarHBondContact OD2-CE 3.36Å; D48-K66 IonicContact OD2-NZ 2.68Å; D48-K66 PolarHBondContact OD2-NZ 2.93Å; V49-K66 HydrophobicContact CG2-CG 4.24Å; K66-G68 PolarHBondContact O-N 2.8Å; K66-Q69 HydrophobicContact CB-CB 4.23Å; K66-Q69 HydrophobicContact CB-CG 4.01Å; K66-Q69 PolarHBondContact O-N 2.83Å
67L97.5Very high95.9Very high70 Ų7068.1 Ų68.137%0.36637%0.371SS..THydrogen-bonded Turntrans-58.9135.7178.8-67.4175.2000111I50 F65 Q69 I85 L87 L92I50-L67 HydrophobicContact CD1-CD1 4.16Å; I50-L67 HydrophobicContact CD1-CD2 3.68Å; I50-L67 HydrophobicContact CD1-CG 3.66Å; F65-L67 HydrophobicContact CE2-CD2 4.18Å; L67-Q69 PolarHBondContact O-N 3.08Å; L67-I85 CarbonylContact C-O 3.58Å; L67-I85 WeakPolarHBondContact CA-O 3.48Å; L67-I85 HydrophobicContact CD2-CG2 4.29Å; L67-L87 HydrophobicContact CD1-CB 4.1Å; L67-L87 HydrophobicContact CD2-CB 4.37Å; L67-L92 HydrophobicContact CD2-CD1 3.78Å
68G97.9Very high96.1Very high46 Ų4667.1 Ų67.147%0.47436%0.361SS..THydrogen-bonded Turntrans73.32.5178.500000115.2K66 I85K66-G68 PolarHBondContact O-N 2.8Å; G68-I85 PolarHBondContact N-O 2.83Å
69Q98.3Very high96.4Very high110 Ų11063.3 Ų63.351%0.51434%0.343SS..  trans-104.3127.9177.4-59.4-17318.300110.1K66 L67K66-Q69 HydrophobicContact CB-CB 4.23Å; K66-Q69 HydrophobicContact CB-CG 4.01Å; K66-Q69 PolarHBondContact O-N 2.83Å; L67-Q69 PolarHBondContact O-N 3.08Å
70E98.5Very high96.8Very high115 Ų11567.9 Ų67.954%0.53736%0.363SS..  trans-73.6140.2175.9-168.5177.281.100110.6K82 S83E70-K82 HydrophobicContact CG-CB 4.13Å; E70-K82 HydrophobicContact CG-CD 4.2Å; E70-S83 CarbonylContact C-O 3.55Å; E70-S83 VanDerWaalsContact CA-O 3.29Å; E70-S83 WeakPolarHBondContact CA-O 3.49Å
71F98.6Very high97Very high34 Ų3463.2 Ų63.215%0.14934%0.338CS..EExtended strand (participates in β ladder)trans-142.5161.7179.266.5-80.3000111.6I63 F65 E73 S83 I85I63-F71 HydrophobicContact CB-CE2 4.11Å; I63-F71 HydrophobicContact CB-CZ 4.45Å; I63-F71 HydrophobicContact CD1-CZ 4.28Å; I63-F71 HydrophobicContact CG2-CE2 4.27Å; F65-F71 HydrophobicContact CB-CD1 3.72Å; F65-F71 HydrophobicContact CB-CE1 3.48Å; F65-F71 VanDerWaalsContact CB-CE1 3.48Å; F65-F71 HydrophobicContact CB-CG 4.35Å; F65-F71 HydrophobicContact CB-CZ 3.92Å; F65-F71 HydrophobicContact CD1-CZ 4.37Å; F65-F71 HydrophobicContact CG-CE1 4.07Å; F65-F71 HydrophobicContact CG-CZ 4.33Å; F71-E73 HydrophobicContact CD2-CB 4.36Å; F71-E73 HydrophobicContact CE2-CB 3.87Å; F71-S83 WeakPolarHBondContact CD1-O 3.39Å; F71-S83 WeakPolarHBondContact CE1-O 3.24Å; F71-S83 VanDerWaalsContact CZ-CB 3.47Å; F71-S83 PolarHBondContact N-O 2.71Å; F71-S83 PolarHBondContact O-N 3.21Å; F71-I85 HydrophobicContact CE1-CD1 4.09Å; F71-I85 HydrophobicContact CE1-CG1 4.11Å; F71-I85 HydrophobicContact CZ-CD1 4.02Å; F71-I85 HydrophobicContact CZ-CG1 4.45Å
72D98.2Very high97.1Very high122 Ų12265.1 Ų65.165%0.65234%0.343SS*.EExtended strand (participates in β ladder)trans-82.2127.7172.4-69.8-62.6000110.5K82D72-K82 WeakPolarHBondContact OD1-CD 3.47Å; D72-K82 WeakPolarHBondContact OD1-CE 3.43Å; D72-K82 IonicContact OD1-NZ 3.98Å; D72-K82 PolarHBondContact OD1-NZ 3.09Å; D72-K82 IonicContact OD2-NZ 3.53Å; D72-K82 PolarHBondContact OD2-NZ 2.75Å
73E98Very high97.2Very high20 Ų2060.5 Ų60.59%0.09332%0.321CS..EExtended strand (participates in β ladder)trans-121.9134.6177.1173.6179.6176.400110.1I63 F71 T75 V81 S83 Q94 Q96I63-E73 HydrophobicContact CG2-CG 3.77Å; F71-E73 HydrophobicContact CD2-CB 4.36Å; F71-E73 HydrophobicContact CE2-CB 3.87Å; E73-T75 HydrophobicContact CG-CG2 4.14Å; E73-V81 HydrophobicContact CB-CG2 3.69Å; E73-V81 HydrophobicContact CG-CG2 4.07Å; E73-V81 PolarHBondContact N-O 2.74Å; E73-V81 PolarHBondContact O-N 3.12Å; E73-S83 VanDerWaalsContact OE2-CB 3.32Å; E73-S83 WeakPolarHBondContact OE2-CB 3.36Å; E73-S83 PolarHBondContact OE2-OG 3.02Å; E73-Q94 PolarHBondContact OE1-NE2 2.78Å; E73-Q94 PolarHBondContact OE2-NE2 2.9Å; E73-Q96 PolarHBondContact OE1-NE2 2.84Å; E73-Q96 PolarHBondContact OE2-NE2 2.9Å; E73-Q96 VanDerWaalsContact OE2-NE2 3.09Å
74V96.7Very high97.2Very high92 Ų9262 Ų6256%0.55833%0.329SS*.EExtended strand (participates in β ladder)trans-100.4111.3163.4-177.60000107.5R79 K80V74-R79 WeakPolarHBondContact CA-O 3.42Å; V74-K80 HydrophobicContact CG2-CG 4.48Å
75T95.6Very high97.2Very high5 Ų559.2 Ų59.23%0.03131%0.309CS..  trans-75.7166.9-173.764.90000111.9E73 D77 D78 R79 V81E73-T75 HydrophobicContact CG-CG2 4.14Å; T75-D77 VanDerWaalsContact CB-OD1 3.24Å; T75-D77 WeakPolarHBondContact CB-OD1 3.48Å; T75-D77 PolarHBondContact O-N 2.84Å; T75-D77 VanDerWaalsContact O-N 3.12Å; T75-D77 PolarHBondContact OG1-OD1 2.95Å; T75-D78 WeakPolarHBondContact O-CA 3.27Å; T75-D78 PolarHBondContact O-N 3.49Å; T75-R79 HydrophobicContact CG2-CB 4.41Å; T75-R79 PolarHBondContact N-O 3.36Å; T75-R79 WeakPolarHBondContact OG1-CB 3.37Å; T75-R79 PolarHBondContact OG1-N 3.17Å; T75-R79 VanDerWaalsContact OG1-N 3.1Å; T75-R79 PolarHBondContact OG1-O 3.36Å; T75-V81 HydrophobicContact CG2-CG1 3.92Å; T75-V81 HydrophobicContact CG2-CG2 3.85Å
76A93.8Very high97.2Very high52 Ų5261.4 Ų61.443%0.4332%0.324SS..THydrogen-bonded Turntrans-59.6-23.117700000113.6K59 T61K59-A76 VanDerWaalsContact CD-O 3.31Å; K59-A76 WeakPolarHBondContact CD-O 3.47Å; K59-A76 VanDerWaalsContact CE-O 3.29Å; K59-A76 WeakPolarHBondContact CE-O 3.46Å; K59-A76 PolarHBondContact NZ-O 2.92Å; T61-A76 HydrophobicContact CG2-CB 3.78Å
77D94Very high97.2Very high40 Ų4060.9 Ų60.921%0.21432%0.324CS..THydrogen-bonded Turntrans-98.219.6173.865.3-49000113.6V26 T75 R79V26-D77 HydrophobicContact CG1-CB 4.4Å; V26-D77 HydrophobicContact CG2-CB 3.8Å; V26-D77 WeakPolarHBondContact CG2-OD2 3.31Å; T75-D77 VanDerWaalsContact CB-OD1 3.24Å; T75-D77 WeakPolarHBondContact CB-OD1 3.48Å; T75-D77 PolarHBondContact O-N 2.84Å; T75-D77 VanDerWaalsContact O-N 3.12Å; T75-D77 PolarHBondContact OG1-OD1 2.95Å; D77-R79 PolarHBondContact O-N 2.86Å; D77-R79 IonicContact OD1-CZ 2.7Å; D77-R79 IonicContact OD1-NE 3.51Å; D77-R79 PolarHBondContact OD1-NE 2.84Å; D77-R79 IonicContact OD1-NH2 3.74Å; D77-R79 PolarHBondContact OD1-NH2 3.21Å; D77-R79 WeakPolarHBondContact OD2-CD 3.41Å; D77-R79 IonicContact OD2-CZ 3.19Å; D77-R79 IonicContact OD2-NE 3.89Å; D77-R79 PolarHBondContact OD2-NE 3.02Å; D77-R79 IonicContact OD2-NH2 3.7Å
78D93.3Very high97Very high113 Ų11363.1 Ų63.160%0.60434%0.336SS*.  trans65.317.3172.1-55.6-52.7000115.5K59 T75K59-D78 IonicContact NZ-OD1 3.7Å; K59-D78 PolarHBondContact NZ-OD1 2.89Å; K59-D78 IonicContact NZ-OD2 2.65Å; K59-D78 PolarHBondContact NZ-OD2 2.87Å; K59-D78 VanDerWaalsContact NZ-OD2 3.08Å; T75-D78 WeakPolarHBondContact O-CA 3.27Å; T75-D78 PolarHBondContact O-N 3.49Å
79R95.6Very high96.8Very high34 Ų3464.7 Ų64.713%0.12835%0.352CS..  trans-71.9137.9167.6-66.1177.8-74.6127.112.2109.5V74 T75 D77 V81 W98V74-R79 WeakPolarHBondContact CA-O 3.42Å; T75-R79 HydrophobicContact CG2-CB 4.41Å; T75-R79 PolarHBondContact N-O 3.36Å; T75-R79 WeakPolarHBondContact OG1-CB 3.37Å; T75-R79 PolarHBondContact OG1-N 3.17Å; T75-R79 VanDerWaalsContact OG1-N 3.1Å; T75-R79 PolarHBondContact OG1-O 3.36Å; D77-R79 PolarHBondContact O-N 2.86Å; D77-R79 IonicContact OD1-CZ 2.7Å; D77-R79 IonicContact OD1-NE 3.51Å; D77-R79 PolarHBondContact OD1-NE 2.84Å; D77-R79 IonicContact OD1-NH2 3.74Å; D77-R79 PolarHBondContact OD1-NH2 3.21Å; D77-R79 WeakPolarHBondContact OD2-CD 3.41Å; D77-R79 IonicContact OD2-CZ 3.19Å; D77-R79 IonicContact OD2-NE 3.89Å; D77-R79 PolarHBondContact OD2-NE 3.02Å; D77-R79 IonicContact OD2-NH2 3.7Å; R79-V81 HydrophobicContact CB-CG1 3.76Å; R79-W98 VanDerWaalsContact NH1-CZ2 3.32Å
80K97.3Very high96.6Very high176 Ų17661.6 Ų61.677%0.76535%0.35SS*.EExtended strand (participates in β ladder)trans-91.1115.2165.3-66.1178-178179.20107.7V74V74-K80 HydrophobicContact CG2-CG 4.48Å
81V98.3Very high96.5Very high3 Ų357.9 Ų57.92%0.01834%0.335CS..EExtended strand (participates in β ladder)trans-127.1153.1-174.9-49.20000110.1E73 T75 R79 S83 Q96 K97 W98E73-V81 HydrophobicContact CB-CG2 3.69Å; E73-V81 HydrophobicContact CG-CG2 4.07Å; E73-V81 PolarHBondContact N-O 2.74Å; E73-V81 PolarHBondContact O-N 3.12Å; T75-V81 HydrophobicContact CG2-CG1 3.92Å; T75-V81 HydrophobicContact CG2-CG2 3.85Å; R79-V81 HydrophobicContact CB-CG1 3.76Å; V81-S83 WeakPolarHBondContact CG2-OG 3.39Å; V81-Q96 HydrophobicContact CB-CB 4.23Å; V81-Q96 HydrophobicContact CG2-CB 3.98Å; V81-Q96 HydrophobicContact CG2-CG 4.19Å; V81-K97 WeakPolarHBondContact CA-O 3.29Å; V81-K97 WeakPolarHBondContact CB-O 3.32Å; V81-W98 HydrophobicContact CB-CB 4.4Å; V81-W98 HydrophobicContact CG1-CB 3.94Å; V81-W98 HydrophobicContact CG1-CD2 4.12Å; V81-W98 HydrophobicContact CG1-CE3 3.95Å; V81-W98 HydrophobicContact CG1-CG 4.13Å
82K98.6Very high96.5Very high83 Ų8356.4 Ų56.436%0.36133%0.328SS..EExtended strand (participates in β ladder)trans-87.3124.6159.8-73.2-64.9-170.6-169.30108.3E70 D72 Q96 K97E70-K82 HydrophobicContact CG-CB 4.13Å; E70-K82 HydrophobicContact CG-CD 4.2Å; D72-K82 WeakPolarHBondContact OD1-CD 3.47Å; D72-K82 WeakPolarHBondContact OD1-CE 3.43Å; D72-K82 IonicContact OD1-NZ 3.98Å; D72-K82 PolarHBondContact OD1-NZ 3.09Å; D72-K82 IonicContact OD2-NZ 3.53Å; D72-K82 PolarHBondContact OD2-NZ 2.75Å; K82-Q96 WeakPolarHBondContact O-CA 3.34Å; K82-K97 PolarHBondContact N-O 3.37Å; K82-K97 PolarHBondContact O-N 3.48Å
83S98.7Very high96.5Very high0 Ų051.7 Ų51.70%030%0.304CS..EExtended strand (participates in β ladder)trans-117.9138-177.6-74.70000111E70 F71 E73 V81 V95E70-S83 CarbonylContact C-O 3.55Å; E70-S83 VanDerWaalsContact CA-O 3.29Å; E70-S83 WeakPolarHBondContact CA-O 3.49Å; F71-S83 WeakPolarHBondContact CD1-O 3.39Å; F71-S83 WeakPolarHBondContact CE1-O 3.24Å; F71-S83 VanDerWaalsContact CZ-CB 3.47Å; F71-S83 PolarHBondContact N-O 2.71Å; F71-S83 PolarHBondContact O-N 3.21Å; E73-S83 VanDerWaalsContact OE2-CB 3.32Å; E73-S83 WeakPolarHBondContact OE2-CB 3.36Å; E73-S83 PolarHBondContact OE2-OG 3.02Å; V81-S83 WeakPolarHBondContact CG2-OG 3.39Å; S83-V95 WeakPolarHBondContact CA-O 3.15Å
84I98.6Very high96.5Very high52 Ų5250.9 Ų50.927%0.26730%0.3SS..EExtended strand (participates in β ladder)trans-129136167.8-174.4170.3000108.4T86 Q94 V95I84-T86 HydrophobicContact CG1-CG2 4.41Å; I84-Q94 WeakPolarHBondContact O-CA 3.12Å; I84-V95 HydrophobicContact CG2-CB 4.05Å; I84-V95 PolarHBondContact N-O 2.97Å; I84-V95 PolarHBondContact O-N 2.7Å
85I98.5Very high96.6Very high0 Ų048.2 Ų48.20%028%0.284CS..EExtended strand (participates in β ladder)trans-121.6125.2179.1-57.3178.8000109.1I63 F65 L67 G68 F71 L92 V93 Q94I63-I85 HydrophobicContact CD1-CD1 3.92Å; F65-I85 HydrophobicContact CD1-CD1 3.59Å; F65-I85 HydrophobicContact CD2-CB 3.68Å; F65-I85 HydrophobicContact CD2-CD1 3.81Å; F65-I85 HydrophobicContact CD2-CG1 4.16Å; F65-I85 HydrophobicContact CD2-CG2 4.14Å; F65-I85 HydrophobicContact CE1-CD1 3.42Å; F65-I85 VanDerWaalsContact CE1-CD1 3.42Å; F65-I85 HydrophobicContact CE2-CB 3.52Å; F65-I85 HydrophobicContact CE2-CD1 3.66Å; F65-I85 HydrophobicContact CE2-CG1 4.12Å; F65-I85 HydrophobicContact CE2-CG2 3.43Å; F65-I85 VanDerWaalsContact CE2-CG2 3.43Å; F65-I85 HydrophobicContact CG-CB 4.44Å; F65-I85 HydrophobicContact CG-CD1 3.78Å; F65-I85 HydrophobicContact CG-CG1 4.45Å; F65-I85 HydrophobicContact CZ-CB 4.17Å; F65-I85 HydrophobicContact CZ-CD1 3.46Å; F65-I85 VanDerWaalsContact CZ-CD1 3.46Å; F65-I85 HydrophobicContact CZ-CG1 4.37Å; F65-I85 HydrophobicContact CZ-CG2 3.86Å; L67-I85 CarbonylContact C-O 3.58Å; L67-I85 WeakPolarHBondContact CA-O 3.48Å; L67-I85 HydrophobicContact CD2-CG2 4.29Å; G68-I85 PolarHBondContact N-O 2.83Å; F71-I85 HydrophobicContact CE1-CD1 4.09Å; F71-I85 HydrophobicContact CE1-CG1 4.11Å; F71-I85 HydrophobicContact CZ-CD1 4.02Å; F71-I85 HydrophobicContact CZ-CG1 4.45Å; I85-L92 HydrophobicContact CG2-CD1 3.58Å; I85-L92 HydrophobicContact CG2-CD2 4.19Å; I85-L92 HydrophobicContact CG2-CG 3.63Å; I85-V93 CarbonylContact C-O 3.56Å; I85-V93 VanDerWaalsContact CA-O 3.28Å; I85-V93 WeakPolarHBondContact CA-O 3.38Å; I85-Q94 HydrophobicContact CD1-CB 4.09Å; I85-Q94 HydrophobicContact CD1-CG 3.89Å; I85-Q94 HydrophobicContact CG1-CB 3.72Å; I85-Q94 HydrophobicContact CG1-CG 3.71Å
86T98Very high96.8Very high54 Ų5448.2 Ų48.233%0.33128%0.284SS..EExtended strand (participates in β ladder)trans-121.2160.3177.858.70000110.6I84 L92 V93I84-T86 HydrophobicContact CG1-CG2 4.41Å; T86-L92 CarbonylContact O-C 3.56Å; T86-L92 WeakPolarHBondContact O-CA 3.3Å; T86-V93 PolarHBondContact N-O 3.39Å; T86-V93 PolarHBondContact O-N 2.88Å
87L96.5Very high97Very high58 Ų5851.2 Ų51.230%0.30429%0.287SS..EExtended strand (participates in β ladder)trans-113.3108.3171.7-176.470.7000108F5 L67 V91 L92F5-L87 HydrophobicContact CE2-CD1 4.04Å; L67-L87 HydrophobicContact CD1-CB 4.1Å; L67-L87 HydrophobicContact CD2-CB 4.37Å; L87-V91 WeakPolarHBondContact CA-O 3.36Å; L87-L92 HydrophobicContact CD1-CD1 4.37Å
88D94.8Very high97.2Very high117 Ų11750.3 Ų50.363%0.62628%0.281SS*.EExtended strand (participates in β ladder)trans-124.6122.6-177.3-176.817.5000110G90 V91D88-G90 PolarHBondContact O-N 3.05Å; D88-V91 PolarHBondContact N-O 2.82Å; D88-V91 WeakPolarHBondContact O-CA 3.38Å; D88-V91 WeakPolarHBondContact O-CB 3.32Å; D88-V91 PolarHBondContact O-N 2.84Å
89G92.9Very high97.3Very high79 Ų7951.9 Ų51.981%0.81429%0.289SS*.THydrogen-bonded Turntrans55.626.8179.700000115.3V91G89-V91 VanDerWaalsContact C-N 3.33Å
90G94.3Very high97.3Very high45 Ų4554.7 Ų54.746%0.46433%0.328SS..THydrogen-bonded Turntrans82.76.1-174.800000114.7F5 D88F5-G90 WeakPolarHBondContact CZ-O 3.37Å; D88-G90 PolarHBondContact O-N 3.05Å
91V97.2Very high97.3Very high37 Ų3750.6 Ų50.622%0.22431%0.311CS..EExtended strand (participates in β ladder)trans-103.8129.2174.8-174.10000109.3L87 D88 G89 V93 K106 R107 K108L87-V91 WeakPolarHBondContact CA-O 3.36Å; D88-V91 PolarHBondContact N-O 2.82Å; D88-V91 WeakPolarHBondContact O-CA 3.38Å; D88-V91 WeakPolarHBondContact O-CB 3.32Å; D88-V91 PolarHBondContact O-N 2.84Å; G89-V91 VanDerWaalsContact C-N 3.33Å; V91-V93 HydrophobicContact CB-CG2 4.36Å; V91-V93 HydrophobicContact CG1-CG2 3.97Å; V91-V93 PolarHBondContact O-N 3.22Å; V91-K106 HydrophobicContact CG1-CB 3.94Å; V91-R107 WeakPolarHBondContact CA-O 3.24Å; V91-R107 WeakPolarHBondContact CG1-O 3.48Å; V91-K108 HydrophobicContact CG1-CB 4.37Å; V91-K108 HydrophobicContact CG2-CB 4.12Å
92L97.3Very high97.3Very high2 Ų253.6 Ų53.61%0.0133%0.332CS..EExtended strand (participates in β ladder)trans-85.1111.3172.4-166.574000108.7F5 I52 F65 L67 I85 T86 L87 K106 R107F5-L92 HydrophobicContact CE1-CB 4.43Å; F5-L92 HydrophobicContact CE2-CB 4.36Å; F5-L92 HydrophobicContact CZ-CB 4.14Å; I52-L92 HydrophobicContact CD1-CD2 3.93Å; F65-L92 HydrophobicContact CZ-CD2 4.41Å; L67-L92 HydrophobicContact CD2-CD1 3.78Å; I85-L92 HydrophobicContact CG2-CD1 3.58Å; I85-L92 HydrophobicContact CG2-CD2 4.19Å; I85-L92 HydrophobicContact CG2-CG 3.63Å; T86-L92 CarbonylContact O-C 3.56Å; T86-L92 WeakPolarHBondContact O-CA 3.3Å; L87-L92 HydrophobicContact CD1-CD1 4.37Å; L92-K106 CarbonylContact O-C 3.57Å; L92-K106 WeakPolarHBondContact O-CA 3.33Å; L92-R107 HydrophobicContact CB-CB 4.23Å; L92-R107 PolarHBondContact N-O 2.8Å; L92-R107 PolarHBondContact O-N 2.65Å
93V98.4Very high97.3Very high24 Ų2449.6 Ų49.615%0.14531%0.314CS..EExtended strand (participates in β ladder)trans-108112.7-173.7-175.60000109.2I85 T86 V91 V95 T104 K106I85-V93 CarbonylContact C-O 3.56Å; I85-V93 VanDerWaalsContact CA-O 3.28Å; I85-V93 WeakPolarHBondContact CA-O 3.38Å; T86-V93 PolarHBondContact N-O 3.39Å; T86-V93 PolarHBondContact O-N 2.88Å; V91-V93 HydrophobicContact CB-CG2 4.36Å; V91-V93 HydrophobicContact CG1-CG2 3.97Å; V91-V93 PolarHBondContact O-N 3.22Å; V93-V95 HydrophobicContact CG1-CG2 4.32Å; V93-T104 HydrophobicContact CG1-CG2 3.78Å; V93-K106 HydrophobicContact CG1-CG 4.48Å; V93-K106 HydrophobicContact CG2-CG 4.44Å
94Q98.6Very high97.3Very high2 Ų251.3 Ų51.31%0.00933%0.325CS..EExtended strand (participates in β ladder)trans-102120174176178.410.600109.3E73 I84 I85 Q96 T104 I105E73-Q94 PolarHBondContact OE1-NE2 2.78Å; E73-Q94 PolarHBondContact OE2-NE2 2.9Å; I84-Q94 WeakPolarHBondContact O-CA 3.12Å; I85-Q94 HydrophobicContact CD1-CB 4.09Å; I85-Q94 HydrophobicContact CD1-CG 3.89Å; I85-Q94 HydrophobicContact CG1-CB 3.72Å; I85-Q94 HydrophobicContact CG1-CG 3.71Å; Q94-Q96 HydrophobicContact CG-CG 4.19Å; Q94-T104 CarbonylContact O-C 3.55Å; Q94-T104 WeakPolarHBondContact O-CA 3.47Å; Q94-I105 HydrophobicContact CB-CB 4.21Å; Q94-I105 PolarHBondContact N-O 3.33Å; Q94-I105 PolarHBondContact O-N 3.2Å
95V98.7Very high97.3Very high36 Ų3649.7 Ų49.722%0.21832%0.316CS..EExtended strand (participates in β ladder)trans-107.1123.7172.4178.90000108.3S83 I84 V93 K97 T104S83-V95 WeakPolarHBondContact CA-O 3.15Å; I84-V95 HydrophobicContact CG2-CB 4.05Å; I84-V95 PolarHBondContact N-O 2.97Å; I84-V95 PolarHBondContact O-N 2.7Å; V93-V95 HydrophobicContact CG1-CG2 4.32Å; V95-K97 HydrophobicContact CG1-CG 4.25Å; V95-T104 HydrophobicContact CG2-CG2 4.36Å
96Q98.7Very high97.3Very high5 Ų553.8 Ų53.82%0.02333%0.334CS..EExtended strand (participates in β ladder)trans-109.7132175.9-55.4-177.6-3300109.1E73 V81 K82 Q94 W98 S102 T103E73-Q96 PolarHBondContact OE1-NE2 2.84Å; E73-Q96 PolarHBondContact OE2-NE2 2.9Å; E73-Q96 VanDerWaalsContact OE2-NE2 3.09Å; V81-Q96 HydrophobicContact CB-CB 4.23Å; V81-Q96 HydrophobicContact CG2-CB 3.98Å; V81-Q96 HydrophobicContact CG2-CG 4.19Å; K82-Q96 WeakPolarHBondContact O-CA 3.34Å; Q94-Q96 HydrophobicContact CG-CG 4.19Å; Q96-W98 HydrophobicContact CB-CZ3 4.4Å; Q96-S102 VanDerWaalsContact O-CA 3.24Å; Q96-S102 WeakPolarHBondContact O-CA 3.48Å; Q96-T103 HydrophobicContact CB-CG2 3.87Å; Q96-T103 HydrophobicContact CG-CG2 4.25Å; Q96-T103 PolarHBondContact N-O 2.89Å; Q96-T103 PolarHBondContact O-N 3.39Å
97K98.5Very high97.3Very high115 Ų11552.1 Ų52.150%0.532%0.322SS..EExtended strand (participates in β ladder)trans-125.5135.7178.4-63.6178.7-177.3172.30111.4V81 K82 V95 K101V81-K97 WeakPolarHBondContact CA-O 3.29Å; V81-K97 WeakPolarHBondContact CB-O 3.32Å; K82-K97 PolarHBondContact N-O 3.37Å; K82-K97 PolarHBondContact O-N 3.48Å; V95-K97 HydrophobicContact CG1-CG 4.25Å; K97-K101 WeakPolarHBondContact CA-O 3.42Å
98W98Very high97.4Very high21 Ų2151.8 Ų51.88%0.0832%0.318CS..EExtended strand (participates in β ladder)trans-159.2143.517670.2105.5000110.3V24 R79 V81 Q96 G100 K101 T103 M120V24-W98 HydrophobicContact CG1-CH2 4.42Å; V24-W98 HydrophobicContact CG1-CZ2 4.14Å; R79-W98 VanDerWaalsContact NH1-CZ2 3.32Å; V81-W98 HydrophobicContact CB-CB 4.4Å; V81-W98 HydrophobicContact CG1-CB 3.94Å; V81-W98 HydrophobicContact CG1-CD2 4.12Å; V81-W98 HydrophobicContact CG1-CE3 3.95Å; V81-W98 HydrophobicContact CG1-CG 4.13Å; Q96-W98 HydrophobicContact CB-CZ3 4.4Å; W98-G100 PolarHBondContact O-N 2.81Å; W98-K101 HydrophobicContact CD2-CB 4.25Å; W98-K101 HydrophobicContact CH2-CB 4.32Å; W98-K101 HydrophobicContact CZ2-CB 4.04Å; W98-K101 HydrophobicContact CZ2-CD 4.19Å; W98-K101 PolarHBondContact N-O 3.16Å; W98-K101 VanDerWaalsContact N-O 3.09Å; W98-K101 WeakPolarHBondContact O-CA 3.3Å; W98-K101 WeakPolarHBondContact O-CB 3.34Å; W98-K101 PolarHBondContact O-N 2.9Å; W98-T103 HydrophobicContact CH2-CG2 3.97Å; W98-T103 HydrophobicContact CZ3-CG2 3.77Å; W98-M120 HydrophobicContact CH2-CE 4Å; W98-M120 HydrophobicContact CH2-SD 3.71Å; W98-M120 HydrophobicContact CZ2-CE 3.95Å; W98-M120 HydrophobicContact CZ2-SD 4.13Å
99D96.1Very high97.4Very high147 Ų14749.2 Ų49.279%0.78630%0.299SS*.THydrogen-bonded Turntrans46.640172.7-53.1-30.1000114.8K101D99-K101 PolarHBondContact O-N 3.06Å
100G96.4Very high97.5Very high92 Ų9249.6 Ų49.695%0.94828%0.28SS*.THydrogen-bonded Turntrans71.83-176.600000115.6W98W98-G100 PolarHBondContact O-N 2.81Å
101K97.3Very high97.3Very high90 Ų9054.9 Ų54.939%0.39130%0.298SS..EExtended strand (participates in β ladder)trans-99160.4175.4-56.5175.4-173.7173.80110.9K97 W98 D99 M120K97-K101 WeakPolarHBondContact CA-O 3.42Å; W98-K101 HydrophobicContact CD2-CB 4.25Å; W98-K101 HydrophobicContact CH2-CB 4.32Å; W98-K101 HydrophobicContact CZ2-CB 4.04Å; W98-K101 HydrophobicContact CZ2-CD 4.19Å; W98-K101 PolarHBondContact N-O 3.16Å; W98-K101 VanDerWaalsContact N-O 3.09Å; W98-K101 WeakPolarHBondContact O-CA 3.3Å; W98-K101 WeakPolarHBondContact O-CB 3.34Å; W98-K101 PolarHBondContact O-N 2.9Å; D99-K101 PolarHBondContact O-N 3.06Å; K101-M120 HydrophobicContact CB-CE 4.25Å; K101-M120 HydrophobicContact CD-CE 4.15Å
102S97.9Very high97.1Very high66 Ų6659.5 Ų59.546%0.46232%0.321SS..EExtended strand (participates in β ladder)trans-145.5144.4172.362.20000112Q96Q96-S102 VanDerWaalsContact O-CA 3.24Å; Q96-S102 WeakPolarHBondContact O-CA 3.48Å
103T98.6Very high97.1Very high0 Ų063.7 Ų63.70%034%0.339CS..EExtended strand (participates in β ladder)trans-126.5155.1166.5-1730000109.7Y20 Q96 W98 V119Y20-T103 VanDerWaalsContact CE2-OG1 3.29Å; Y20-T103 WeakPolarHBondContact CE2-OG1 3.01Å; Y20-T103 WeakPolarHBondContact OH-CG2 3.45Å; Y20-T103 PolarHBondContact OH-OG1 2.91Å; Q96-T103 HydrophobicContact CB-CG2 3.87Å; Q96-T103 HydrophobicContact CG-CG2 4.25Å; Q96-T103 PolarHBondContact N-O 2.89Å; Q96-T103 PolarHBondContact O-N 3.39Å; W98-T103 HydrophobicContact CH2-CG2 3.97Å; W98-T103 HydrophobicContact CZ3-CG2 3.77Å; T103-V119 PolarHBondContact OG1-O 3.39Å; T103-V119 VanDerWaalsContact OG1-O 3.05Å
104T98.6Very high97.1Very high35 Ų3562.5 Ų62.522%0.21533%0.332CS..EExtended strand (participates in β ladder)trans-122.5132.2176.2-54.90000109.9V93 Q94 V95 K106 C118 V119V93-T104 HydrophobicContact CG1-CG2 3.78Å; Q94-T104 CarbonylContact O-C 3.55Å; Q94-T104 WeakPolarHBondContact O-CA 3.47Å; V95-T104 HydrophobicContact CG2-CG2 4.36Å; T104-K106 HydrophobicContact CG2-CG 3.99Å; T104-C118 CarbonylContact O-C 3.56Å; T104-C118 WeakPolarHBondContact O-CA 3.4Å; T104-V119 PolarHBondContact N-O 3.43Å; T104-V119 PolarHBondContact O-N 3.38Å
105I98.6Very high97Very high18 Ų1862.8 Ų62.89%0.09233%0.334CS..EExtended strand (participates in β ladder)trans-116.6112.4173.6-54.9170.4000107.2Q94 V116 E117Q94-I105 HydrophobicContact CB-CB 4.21Å; Q94-I105 PolarHBondContact N-O 3.33Å; Q94-I105 PolarHBondContact O-N 3.2Å; I105-V116 HydrophobicContact CG2-CG1 3.71Å; I105-E117 CarbonylContact C-O 3.56Å; I105-E117 WeakPolarHBondContact CA-O 3.24Å
106K98.3Very high97Very high87 Ų8761.4 Ų61.438%0.37833%0.326SS..EExtended strand (participates in β ladder)trans-101.5132.5177-60.1-176.4-178.5179.90109.2V91 L92 V93 T104 V116 E117V91-K106 HydrophobicContact CG1-CB 3.94Å; L92-K106 CarbonylContact O-C 3.57Å; L92-K106 WeakPolarHBondContact O-CA 3.33Å; V93-K106 HydrophobicContact CG1-CG 4.48Å; V93-K106 HydrophobicContact CG2-CG 4.44Å; T104-K106 HydrophobicContact CG2-CG 3.99Å; K106-V116 CarbonylContact O-C 3.58Å; K106-V116 VanDerWaalsContact O-CA 3.27Å; K106-V116 WeakPolarHBondContact O-CA 3.33Å; K106-E117 HydrophobicContact CB-CB 4.39Å; K106-E117 PolarHBondContact N-O 3.5Å; K106-E117 PolarHBondContact O-N 3.45Å
107R98.3Very high97Very high18 Ų1863.7 Ų63.77%0.06834%0.336CS..EExtended strand (participates in β ladder)trans-119.7123.1173.5-52.7-179.8177.272.1-3.9108.5F5 V91 L92 L114 V115 V116F5-R107 HydrophobicContact CE1-CB 4.14Å; F5-R107 WeakPolarHBondContact CE1-O 3.35Å; F5-R107 WeakPolarHBondContact CZ-O 3.46Å; V91-R107 WeakPolarHBondContact CA-O 3.24Å; V91-R107 WeakPolarHBondContact CG1-O 3.48Å; L92-R107 HydrophobicContact CB-CB 4.23Å; L92-R107 PolarHBondContact N-O 2.8Å; L92-R107 PolarHBondContact O-N 2.65Å; R107-L114 HydrophobicContact CB-CD1 4.12Å; R107-V115 WeakPolarHBondContact CA-O 3.38Å; R107-V116 HydrophobicContact CG-CG1 4.22Å; R107-V116 HydrophobicContact CG-CG2 4.1Å
108K97.2Very high97Very high51 Ų5158.6 Ų58.622%0.22232%0.315CS..EExtended strand (participates in β ladder)trans-129.2151.3178.360.5176.7166.51670110.7V91 E110 V115 E117V91-K108 HydrophobicContact CG1-CB 4.37Å; V91-K108 HydrophobicContact CG2-CB 4.12Å; K108-E110 HydrophobicContact CD-CG 4.21Å; K108-E110 WeakPolarHBondContact CD-OE1 3.44Å; K108-E110 WeakPolarHBondContact CE-OE1 3.45Å; K108-E110 HydrophobicContact CG-CG 4.34Å; K108-E110 IonicContact NZ-OE1 3.34Å; K108-E110 PolarHBondContact NZ-OE1 2.91Å; K108-V115 HydrophobicContact CG-CB 3.95Å; K108-V115 PolarHBondContact N-O 3.12Å; K108-V115 PolarHBondContact O-N 2.87Å; K108-E117 WeakPolarHBondContact CE-OE2 3.49Å; K108-E117 IonicContact NZ-OE2 3.24Å
109R96.2Very high97Very high63 Ų6359.8 Ų59.824%0.23832%0.324CS..EExtended strand (participates in β ladder)trans-87.3126.5169.7-67.7-62.8-56.7153.2-0.4108.3A4 F5 D111 D112 K113 L114A4-R109 HydrophobicContact CB-CG 4.28Å; A4-R109 WeakPolarHBondContact O-CD 3.34Å; F5-R109 HydrophobicContact CD1-CG 4.3Å; F5-R109 HydrophobicContact CE1-CG 4.08Å; F5-R109 HydrophobicContact CZ-CG 4.37Å; R109-D111 PolarHBondContact NH2-O 3.2Å; R109-D112 PolarHBondContact NH1-O 3.06Å; R109-D112 PolarHBondContact NH2-O 3.33Å; R109-K113 PolarHBondContact NH1-O 3.15Å; R109-L114 VanDerWaalsContact NH1-N 3.14Å
110E94.6Very high97.1Very high88 Ų8852.9 Ų52.941%0.41129%0.288SS..EExtended strand (participates in β ladder)trans-127.3106.6168.8-68.3-171.9172.800106.8K108 D112 K113 V115K108-E110 HydrophobicContact CD-CG 4.21Å; K108-E110 WeakPolarHBondContact CD-OE1 3.44Å; K108-E110 WeakPolarHBondContact CE-OE1 3.45Å; K108-E110 HydrophobicContact CG-CG 4.34Å; K108-E110 IonicContact NZ-OE1 3.34Å; K108-E110 PolarHBondContact NZ-OE1 2.91Å; E110-D112 PolarHBondContact O-N 2.98Å; E110-K113 PolarHBondContact N-O 2.89Å; E110-K113 WeakPolarHBondContact O-CA 3.38Å; E110-K113 WeakPolarHBondContact O-CB 3.5Å; E110-K113 PolarHBondContact O-N 3.41Å; E110-V115 HydrophobicContact CB-CG2 4.11Å; E110-V115 HydrophobicContact CG-CG2 4.09Å; E110-V115 WeakPolarHBondContact OE2-CG2 3.42Å
111D90Very high97.1Very high156 Ų15655.6 Ų55.683%0.83427%0.273SS*.THydrogen-bonded Turntrans50.4-120.8-171.2-52.3-43.2000111.6R109 K113R109-D111 PolarHBondContact NH2-O 3.2Å; D111-K113 VanDerWaalsContact C-N 3.29Å; D111-K113 PolarHBondContact O-N 3Å
112D92.8Very high97Very high133 Ų13354.8 Ų54.871%0.71129%0.29SS*.THydrogen-bonded Turntrans-83.9-2.8179-62.6-30.7000113.1W9 R109 E110W9-D112 WeakPolarHBondContact CZ3-O 3.34Å; R109-D112 PolarHBondContact NH1-O 3.06Å; R109-D112 PolarHBondContact NH2-O 3.33Å; E110-D112 PolarHBondContact O-N 2.98Å
113K97.2Very high97Very high90 Ų9053.1 Ų53.139%0.39128%0.277SS..EExtended strand (participates in β ladder)trans-107146.9-172-60.4-177.9178.2-176.20113.8R109 E110 D111 V128 Y129 E130R109-K113 PolarHBondContact NH1-O 3.15Å; E110-K113 PolarHBondContact N-O 2.89Å; E110-K113 WeakPolarHBondContact O-CA 3.38Å; E110-K113 WeakPolarHBondContact O-CB 3.5Å; E110-K113 PolarHBondContact O-N 3.41Å; D111-K113 VanDerWaalsContact C-N 3.29Å; D111-K113 PolarHBondContact O-N 3Å; K113-V128 HydrophobicContact CB-CG1 4.09Å; K113-V128 HydrophobicContact CD-CG1 3.76Å; K113-V128 HydrophobicContact CG-CG1 4.33Å; K113-Y129 WeakPolarHBondContact CA-O 3.46Å; K113-E130 WeakPolarHBondContact CE-OE1 3.49Å; K113-E130 HydrophobicContact CG-CG 4.15Å; K113-E130 IonicContact NZ-OE1 2.91Å
114L97.9Very high97Very high0 Ų055.9 Ų55.90%029%0.294CS..EExtended strand (participates in β ladder)trans-100.5112.8170.3175.568.6000107.8F5 W9 M41 I43 R107 R109 V116 Y129F5-L114 HydrophobicContact CD1-CD1 3.64Å; F5-L114 HydrophobicContact CE1-CD1 3.88Å; W9-L114 HydrophobicContact CB-CD2 4.08Å; W9-L114 HydrophobicContact CD2-CB 3.76Å; W9-L114 HydrophobicContact CD2-CD2 3.91Å; W9-L114 HydrophobicContact CD2-CG 4.46Å; W9-L114 HydrophobicContact CE3-CB 3.71Å; W9-L114 HydrophobicContact CG-CB 4.23Å; W9-L114 HydrophobicContact CG-CD2 3.58Å; W9-L114 HydrophobicContact CZ3-CB 4.28Å; M41-L114 HydrophobicContact CE-CD2 4.37Å; M41-L114 HydrophobicContact SD-CD2 3.79Å; I43-L114 HydrophobicContact CD1-CD2 4.26Å; R107-L114 HydrophobicContact CB-CD1 4.12Å; R109-L114 VanDerWaalsContact NH1-N 3.14Å; L114-V116 HydrophobicContact CD2-CG2 4.48Å; L114-V116 HydrophobicContact CG-CG2 4.19Å; L114-Y129 PolarHBondContact N-O 2.86Å; L114-Y129 PolarHBondContact O-N 3.2Å
115V98.1Very high97Very high8 Ų854.2 Ų54.25%0.04828%0.284CS..EExtended strand (participates in β ladder)trans-100.6127.4178.4-177.40000108.9R107 K108 E110 E117 T126 V128R107-V115 WeakPolarHBondContact CA-O 3.38Å; K108-V115 HydrophobicContact CG-CB 3.95Å; K108-V115 PolarHBondContact N-O 3.12Å; K108-V115 PolarHBondContact O-N 2.87Å; E110-V115 HydrophobicContact CB-CG2 4.11Å; E110-V115 HydrophobicContact CG-CG2 4.09Å; E110-V115 WeakPolarHBondContact OE2-CG2 3.42Å; V115-E117 HydrophobicContact CG1-CG 4.34Å; V115-T126 HydrophobicContact CG1-CG2 3.87Å; V115-V128 HydrophobicContact CG2-CG1 4.48Å; V115-V128 HydrophobicContact CG2-CG2 4.43Å
116V98.4Very high97Very high6 Ų655 Ų554%0.03629%0.29CS..EExtended strand (participates in β ladder)trans-119113.1-177.1-175.20000109M41 I105 K106 R107 L114 T126 R127 Y129M41-V116 HydrophobicContact CE-CG2 3.92Å; I105-V116 HydrophobicContact CG2-CG1 3.71Å; K106-V116 CarbonylContact O-C 3.58Å; K106-V116 VanDerWaalsContact O-CA 3.27Å; K106-V116 WeakPolarHBondContact O-CA 3.33Å; R107-V116 HydrophobicContact CG-CG1 4.22Å; R107-V116 HydrophobicContact CG-CG2 4.1Å; L114-V116 HydrophobicContact CD2-CG2 4.48Å; L114-V116 HydrophobicContact CG-CG2 4.19Å; V116-T126 CarbonylContact O-C 3.5Å; V116-T126 WeakPolarHBondContact O-CA 3.4Å; V116-R127 HydrophobicContact CB-CB 4.33Å; V116-R127 PolarHBondContact N-O 3.02Å; V116-R127 PolarHBondContact O-N 3.24Å; V116-Y129 HydrophobicContact CB-CE2 4.22Å; V116-Y129 HydrophobicContact CG2-CD2 3.89Å; V116-Y129 HydrophobicContact CG2-CE2 3.67Å
117E98.4Very high97Very high54 Ų5451.4 Ų51.425%0.25227%0.274SS..EExtended strand (participates in β ladder)trans-107119.5178.6-64.7177.3114.800109.5I105 K106 K108 V115 S125 T126I105-E117 CarbonylContact C-O 3.56Å; I105-E117 WeakPolarHBondContact CA-O 3.24Å; K106-E117 HydrophobicContact CB-CB 4.39Å; K106-E117 PolarHBondContact N-O 3.5Å; K106-E117 PolarHBondContact O-N 3.45Å; K108-E117 WeakPolarHBondContact CE-OE2 3.49Å; K108-E117 IonicContact NZ-OE2 3.24Å; V115-E117 HydrophobicContact CG1-CG 4.34Å; E117-S125 CarbonylContact C-O 3.44Å; E117-S125 WeakPolarHBondContact CA-O 3.49Å; E117-T126 HydrophobicContact CG-CG2 4.48Å
118C98.5Very high97Very high7 Ų751.8 Ų51.85%0.04728%0.278CS..EExtended strand (participates in β ladder)trans-106125.9177-60.50000109.3Y20 T104 T124 S125Y20-C118 HydrophobicContact CD1-CB 3.94Å; Y20-C118 HydrophobicContact CD2-CB 3.76Å; Y20-C118 HydrophobicContact CE1-CB 3.75Å; Y20-C118 HydrophobicContact CE2-CB 3.56Å; Y20-C118 HydrophobicContact CG-CB 3.94Å; T104-C118 CarbonylContact O-C 3.56Å; T104-C118 WeakPolarHBondContact O-CA 3.4Å; C118-T124 CarbonylContact O-C 3.45Å; C118-T124 WeakPolarHBondContact O-CA 3.43Å; C118-S125 PolarHBondContact N-O 3.48Å; C118-S125 PolarHBondContact O-N 2.78Å
119V98.4Very high97Very high46 Ų4649.9 Ų49.928%0.27927%0.27SS..EExtended strand (participates in β ladder)trans-130.2124.6-173.7-174.30000111T103 T104 V123 T124T103-V119 PolarHBondContact OG1-O 3.39Å; T103-V119 VanDerWaalsContact OG1-O 3.05Å; T104-V119 PolarHBondContact N-O 3.43Å; T104-V119 PolarHBondContact O-N 3.38Å; V119-V123 WeakPolarHBondContact CA-O 3.36Å; V119-T124 HydrophobicContact CG2-CG2 4.17Å
120M98.1Very high97.1Very high3 Ų351 Ų512%0.01528%0.277CS..EExtended strand (participates in β ladder)trans-142.9125.6169.7-175.4165.7168.500110.2Y20 E23 V24 W98 K101 G122 V123Y20-M120 HydrophobicContact CD2-CB 4.4Å; Y20-M120 HydrophobicContact CE2-CB 4.08Å; E23-M120 HydrophobicContact CG-CB 4.29Å; E23-M120 HydrophobicContact CG-CG 4.03Å; E23-M120 WeakPolarHBondContact O-CE 3.26Å; V24-M120 VanDerWaalsContact CA-SD 3.53Å; V24-M120 HydrophobicContact CB-SD 4.13Å; V24-M120 HydrophobicContact CG2-SD 3.59Å; V24-M120 VanDerWaalsContact CG2-SD 3.59Å; W98-M120 HydrophobicContact CH2-CE 4Å; W98-M120 HydrophobicContact CH2-SD 3.71Å; W98-M120 HydrophobicContact CZ2-CE 3.95Å; W98-M120 HydrophobicContact CZ2-SD 4.13Å; K101-M120 HydrophobicContact CB-CE 4.25Å; K101-M120 HydrophobicContact CD-CE 4.15Å; M120-G122 PolarHBondContact O-N 2.96Å; M120-G122 VanDerWaalsContact O-N 3.1Å; M120-V123 PolarHBondContact N-O 3.49Å; M120-V123 WeakPolarHBondContact O-CB 3.48Å; M120-V123 PolarHBondContact O-N 2.83Å
121K95.8Very high97.2Very high149 Ų14953 Ų5365%0.64828%0.281SS*.THydrogen-bonded Turntrans47.739.9175.7-67.9168.5165-1730115E23 V123E23-K121 HydrophobicContact CG-CB 4.18Å; E23-K121 HydrophobicContact CG-CD 4.29Å; E23-K121 WeakPolarHBondContact OE1-CD 3.4Å; E23-K121 IonicContact OE1-NZ 3.27Å; E23-K121 PolarHBondContact OE1-NZ 3.32Å; K121-V123 VanDerWaalsContact C-N 3.28Å; K121-V123 PolarHBondContact O-N 3.25Å
122G94.8Very high97.2Very high72 Ų7249.1 Ų49.174%0.74227%0.271SS*.THydrogen-bonded Turntrans84.8-8.4179.800000114.9M120M120-G122 PolarHBondContact O-N 2.96Å; M120-G122 VanDerWaalsContact O-N 3.1Å
123V97.9Very high97.5Very high32 Ų3245 Ų4519%0.19425%0.249CC..EExtended strand (participates in β ladder)trans-82.9122.2169.2-176.70000108.8D19 E23 V119 M120 K121D19-V123 HydrophobicContact CB-CG1 4.04Å; E23-V123 HydrophobicContact CB-CB 4.3Å; E23-V123 HydrophobicContact CB-CG2 4.08Å; E23-V123 HydrophobicContact CG-CB 4.39Å; E23-V123 HydrophobicContact CG-CG2 4.01Å; V119-V123 WeakPolarHBondContact CA-O 3.36Å; M120-V123 PolarHBondContact N-O 3.49Å; M120-V123 WeakPolarHBondContact O-CB 3.48Å; M120-V123 PolarHBondContact O-N 2.83Å; K121-V123 VanDerWaalsContact C-N 3.28Å; K121-V123 PolarHBondContact O-N 3.25Å
124T98.4Very high97.5Very high58 Ų5842.6 Ų42.636%0.35624%0.242SC..EExtended strand (participates in β ladder)trans-116130.8178-59.80000110.1N16 C118 V119N16-T124 WeakPolarHBondContact CB-O 3.37Å; N16-T124 PolarHBondContact ND2-O 3.14Å; C118-T124 CarbonylContact O-C 3.45Å; C118-T124 WeakPolarHBondContact O-CA 3.43Å; V119-T124 HydrophobicContact CG2-CG2 4.17Å
125S98.5Very high97.4Very high0 Ų044.9 Ų44.90%026%0.255CS..EExtended strand (participates in β ladder)trans-114.8140.5167.1173.20000109.9E15 F17 E117 C118E15-S125 WeakPolarHBondContact O-CA 3.33Å; E15-S125 WeakPolarHBondContact O-CB 3.37Å; E15-S125 PolarHBondContact O-OG 2.81Å; F17-S125 VanDerWaalsContact CA-OG 3.25Å; F17-S125 WeakPolarHBondContact CA-OG 3.5Å; F17-S125 WeakPolarHBondContact CB-OG 3.27Å; F17-S125 PolarHBondContact N-OG 3.07Å; E117-S125 CarbonylContact C-O 3.44Å; E117-S125 WeakPolarHBondContact CA-O 3.49Å; C118-S125 PolarHBondContact N-O 3.48Å; C118-S125 PolarHBondContact O-N 2.78Å
126T98.5Very high97.4Very high35 Ų3547.1 Ų47.122%0.21527%0.267CS..EExtended strand (participates in β ladder)trans-118.4126.4176.8-57.30000109.4E15 V115 V116 E117 V128E15-T126 PolarHBondContact N-O 3.32Å; E15-T126 PolarHBondContact O-N 2.73Å; E15-T126 VanDerWaalsContact O-N 3.15Å; V115-T126 HydrophobicContact CG1-CG2 3.87Å; V116-T126 CarbonylContact O-C 3.5Å; V116-T126 WeakPolarHBondContact O-CA 3.4Å; E117-T126 HydrophobicContact CG-CG2 4.48Å; T126-V128 HydrophobicContact CG2-CG2 4.37Å
127R98.3Very high97.3Very high11 Ų1149.7 Ų49.74%0.04228%0.282CS..EExtended strand (participates in β ladder)trans-122.3130.3174.8-64.5-178.770.3120.9-0.4109.2L11 S13 F17 V116 Y129L11-R127 HydrophobicContact CD1-CB 3.88Å; L11-R127 HydrophobicContact CD1-CG 4.37Å; S13-R127 WeakPolarHBondContact O-CA 3.49Å; F17-R127 VanDerWaalsContact CZ-NH1 3.31Å; V116-R127 HydrophobicContact CB-CB 4.33Å; V116-R127 PolarHBondContact N-O 3.02Å; V116-R127 PolarHBondContact O-N 3.24Å; R127-Y129 HydrophobicContact CB-CE2 3.81Å; R127-Y129 PolarHBondContact NE-OH 3Å
128V98.3Very high97.3Very high26 Ų2649.4 Ų49.416%0.15828%0.284CS..EExtended strand (participates in β ladder)trans-113.5132.5-177.9-174.90000108.9V12 S13 K113 V115 T126V12-V128 HydrophobicContact CG2-CB 4.24Å; V12-V128 HydrophobicContact CG2-CG1 4.04Å; V12-V128 VanDerWaalsContact CG2-O 3.3Å; V12-V128 WeakPolarHBondContact CG2-O 3.25Å; V12-V128 PolarHBondContact N-O 3.36Å; S13-V128 PolarHBondContact N-O 2.69Å; S13-V128 PolarHBondContact O-N 2.84Å; K113-V128 HydrophobicContact CB-CG1 4.09Å; K113-V128 HydrophobicContact CD-CG1 3.76Å; K113-V128 HydrophobicContact CG-CG1 4.33Å; V115-V128 HydrophobicContact CG2-CG1 4.48Å; V115-V128 HydrophobicContact CG2-CG2 4.43Å; T126-V128 HydrophobicContact CG2-CG2 4.37Å
129Y98.3Very high97.2Very high11 Ų1152.4 Ų52.44%0.04330%0.3CS..EExtended strand (participates in β ladder)trans-122.3145.5177.4-56.9-113.2000110.7W9 K10 L11 M41 K113 L114 V116 R127W9-Y129 HydrophobicContact CB-CD1 4.16Å; W9-Y129 HydrophobicContact CB-CG 4.24Å; K10-Y129 CarbonylContact O-C 3.59Å; K10-Y129 WeakPolarHBondContact O-CA 3.43Å; K10-Y129 WeakPolarHBondContact O-CB 2.91Å; L11-Y129 VanDerWaalsContact CA-CD1 3.5Å; L11-Y129 HydrophobicContact CB-CD1 3.91Å; L11-Y129 HydrophobicContact CB-CE1 3.72Å; L11-Y129 HydrophobicContact CD1-CD1 4.23Å; L11-Y129 HydrophobicContact CD1-CD2 4.16Å; L11-Y129 HydrophobicContact CD1-CE1 3.77Å; L11-Y129 HydrophobicContact CD1-CE2 3.69Å; L11-Y129 HydrophobicContact CD1-CG 4.38Å; L11-Y129 VanDerWaalsContact CD1-CZ 3.46Å; L11-Y129 HydrophobicContact CG-CE1 4.39Å; L11-Y129 VanDerWaalsContact N-CD1 3.31Å; M41-Y129 HydrophobicContact CB-CD1 4.33Å; M41-Y129 HydrophobicContact CB-CE1 4.16Å; M41-Y129 HydrophobicContact CE-CD1 4.46Å; M41-Y129 HydrophobicContact CE-CD2 4.24Å; M41-Y129 HydrophobicContact CE-CE1 3.92Å; M41-Y129 HydrophobicContact CE-CE2 3.67Å; M41-Y129 VanDerWaalsContact CE-CZ 3.5Å; K113-Y129 WeakPolarHBondContact CA-O 3.46Å; L114-Y129 PolarHBondContact N-O 2.86Å; L114-Y129 PolarHBondContact O-N 3.2Å; V116-Y129 HydrophobicContact CB-CE2 4.22Å; V116-Y129 HydrophobicContact CG2-CD2 3.89Å; V116-Y129 HydrophobicContact CG2-CE2 3.67Å; R127-Y129 HydrophobicContact CB-CE2 3.81Å; R127-Y129 PolarHBondContact NE-OH 3Å
130E97.5Very high97.1Very high85 Ų8552.9 Ų52.940%0.39730%0.302SS..EExtended strand (participates in β ladder)trans-107.3154.6172.9-76.5173.8-176.100110.3W9 K10 V12 K113 A132W9-E130 CarbonylContact C-O 3.59Å; W9-E130 VanDerWaalsContact CA-O 3.27Å; W9-E130 WeakPolarHBondContact CA-O 3.37Å; K10-E130 PolarHBondContact N-O 3.34Å; K10-E130 PolarHBondContact O-N 3.15Å; V12-E130 HydrophobicContact CG1-CB 3.96Å; V12-E130 HydrophobicContact CG1-CG 3.92Å; V12-E130 HydrophobicContact CG2-CG 3.87Å; K113-E130 WeakPolarHBondContact CE-OE1 3.49Å; K113-E130 HydrophobicContact CG-CG 4.15Å; K113-E130 IonicContact NZ-OE1 2.91Å; E130-A132 PolarHBondContact O-N 3.43Å
131R96.2Very high97Very high130 Ų13057.1 Ų57.149%0.49133%0.326SS..EExtended strand (participates in β ladder)trans-63.2132.8177.1-168.1170-73.5-82.67.4109.2V6 W9V6-R131 PolarHBondContact O-NH1 2.82Å; W9-R131 HydrophobicContact CE3-CB 4.23Å; W9-R131 HydrophobicContact CH2-CB 4.18Å; W9-R131 HydrophobicContact CH2-CG 4.42Å; W9-R131 VanDerWaalsContact CZ2-NH2 3.29Å; W9-R131 HydrophobicContact CZ3-CB 3.67Å; W9-R131 HydrophobicContact CZ3-CG 4.32Å
132A91.5Very high97.1Very high76 Ų7648.7 Ų48.763%0.62830%0.297SS*.  trans-72.10-174.400000114T8 K10 E130T8-A132 HydrophobicContact CG2-CB 3.5Å; T8-A132 VanDerWaalsContact CG2-CB 3.5Å; T8-A132 WeakPolarHBondContact O-CB 3.45Å; T8-A132 PolarHBondContact O-N 3.1Å; K10-A132 HydrophobicContact CD-CB 4.01Å; K10-A132 HydrophobicContact CG-CB 3.77Å; K10-A132 PolarHBondContact NZ-OXT 3.13Å; E130-A132 PolarHBondContact O-N 3.43Å

Retrieved 132 of 132 residues in 272.5 ms (Link to these results)

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