A0A087Y8Q4_POEFO Loading...

Cellular retinoic acid-binding protein 1

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

AlphaFold DB (A0A3B3TX24), UniProt , Accession A0A087Y8Q4, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 133 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M84.4Confident94.8Very high164 Ų16451.2 Ų51.281%0.80827%0.271SS*.  0157.50-65.3-176.9-75.200108.6D3 Q4M1-D3 WeakPolarHBondContact CB-OD2 3.39Å; M1-D3 PolarHBondContact O-N 3.27Å; M1-Q4 VanDerWaalsContact O-CG 3.29Å; M1-Q4 WeakPolarHBondContact O-CG 3.42Å; M1-Q4 PolarHBondContact O-N 3.42Å; M1-Q4 PolarHBondContact O-NE2 3.03Å
2V91.7Very high94.9Very high20 Ų2053.5 Ų53.512%0.12128%0.282CS..G310 helixtrans-64.7-24.3-179.568.90000112.1Q4 F5 M43 V45 I51 L93V2-Q4 PolarHBondContact O-N 3.37Å; V2-Q4 VanDerWaalsContact O-N 3.1Å; V2-F5 WeakPolarHBondContact O-CD2 3.06Å; V2-F5 PolarHBondContact O-N 2.91Å; V2-M43 HydrophobicContact CG2-CE 3.61Å; V2-M43 VanDerWaalsContact O-CE 3.31Å; V2-M43 WeakPolarHBondContact O-CE 3.43Å; V2-V45 HydrophobicContact CG1-CG2 4.2Å; V2-I51 HydrophobicContact CG2-CD1 3.81Å; V2-I51 HydrophobicContact CG2-CG1 4.36Å; V2-L93 HydrophobicContact CG2-CD1 4.41Å
3D93.1Very high94.9Very high90 Ų9052.4 Ų52.448%0.48128%0.281SS..G310 helixtrans-57.7-27.3-179-50-68.2000114M1 F5 V6M1-D3 WeakPolarHBondContact CB-OD2 3.39Å; M1-D3 PolarHBondContact O-N 3.27Å; D3-F5 PolarHBondContact O-N 3.17Å; D3-V6 WeakPolarHBondContact O-CB 3.29Å; D3-V6 PolarHBondContact O-N 2.81Å
4Q94.4Very high95Very high76 Ų7651.9 Ų51.936%0.35528%0.284SS..G310 helixtrans-62.4-25.2177.973.4-172-30.800112.9M1 V2 G91 I110M1-Q4 VanDerWaalsContact O-CG 3.29Å; M1-Q4 WeakPolarHBondContact O-CG 3.42Å; M1-Q4 PolarHBondContact O-N 3.42Å; M1-Q4 PolarHBondContact O-NE2 3.03Å; V2-Q4 PolarHBondContact O-N 3.37Å; V2-Q4 VanDerWaalsContact O-N 3.1Å; Q4-G91 PolarHBondContact NE2-O 2.89Å; Q4-I110 HydrophobicContact CB-CG1 4.37Å; Q4-I110 HydrophobicContact CG-CG1 3.89Å
5F96.7Very high95.2Very high0 Ų056.4 Ų56.40%030%0.302CS..G310 helixtrans-89.8-9.2178.6-58-82.7000112.3V2 D3 W9 M43 L88 G91 L93 R108 I110 L115V2-F5 WeakPolarHBondContact O-CD2 3.06Å; V2-F5 PolarHBondContact O-N 2.91Å; D3-F5 PolarHBondContact O-N 3.17Å; F5-W9 PolarHBondContact O-NE1 2.83Å; F5-M43 HydrophobicContact CB-CE 3.38Å; F5-M43 HydrophobicContact CB-SD 3.68Å; F5-M43 HydrophobicContact CG-CE 4.47Å; F5-M43 WeakPolarHBondContact O-CB 3.34Å; F5-L88 HydrophobicContact CE2-CD1 4.02Å; F5-G91 WeakPolarHBondContact CZ-O 3.41Å; F5-L93 HydrophobicContact CD2-CB 4.44Å; F5-L93 HydrophobicContact CE1-CB 4.45Å; F5-L93 HydrophobicContact CE2-CB 3.96Å; F5-L93 HydrophobicContact CZ-CB 3.98Å; F5-R108 HydrophobicContact CE1-CB 4.05Å; F5-R108 WeakPolarHBondContact CE1-O 3.33Å; F5-R108 VanDerWaalsContact CZ-O 3.27Å; F5-R108 WeakPolarHBondContact CZ-O 3.41Å; F5-I110 HydrophobicContact CD1-CD1 3.68Å; F5-I110 HydrophobicContact CD1-CG1 3.92Å; F5-I110 HydrophobicContact CE1-CD1 3.9Å; F5-I110 HydrophobicContact CE1-CG1 3.85Å; F5-I110 HydrophobicContact CZ-CG1 4.46Å; F5-L115 HydrophobicContact CD1-CD1 4.02Å; F5-L115 HydrophobicContact CD1-CG 4.47Å
6V97.1Very high95.3Very high48 Ų4857.8 Ų57.829%0.29131%0.31SS..  trans-68.2133.3-178.6173.70000110.7D3 M43 V45 K132D3-V6 WeakPolarHBondContact O-CB 3.29Å; D3-V6 PolarHBondContact O-N 2.81Å; V6-M43 WeakPolarHBondContact CA-O 3.32Å; V6-M43 HydrophobicContact CG2-CE 3.81Å; V6-V45 HydrophobicContact CG2-CG2 3.78Å; V6-K132 WeakPolarHBondContact O-CE 3.49Å; V6-K132 PolarHBondContact O-NZ 3.23Å
7G97.1Very high95.4Very high21 Ų2156.2 Ų56.222%0.21630%0.3CS..EExtended strand (participates in β ladder)trans130-170.3-178.700000112.8V42 M43G7-V42 WeakPolarHBondContact O-CA 3.48Å; G7-M43 PolarHBondContact N-O 2.96Å; G7-M43 PolarHBondContact O-N 2.75Å
8T97.8Very high95.5Very high42 Ų4255.4 Ų55.426%0.25830%0.295SS..EExtended strand (participates in β ladder)trans-103.1134.3175.8-59.30000109.7N40 F41 V42 E133T8-N40 HydrophobicContact CG2-CB 4.38Å; T8-F41 CarbonylContact C-O 3.57Å; T8-V42 HydrophobicContact CG2-CG2 4.04Å; T8-E133 HydrophobicContact CG2-CB 4.12Å; T8-E133 WeakPolarHBondContact CG2-OE2 3.38Å; T8-E133 PolarHBondContact O-N 2.86Å
9W98.1Very high95.6Very high5 Ų556.4 Ų56.42%0.01930%0.301CS..EExtended strand (participates in β ladder)trans-125.7116.8-176.3-60.990.1000109.5F5 N40 F41 I110 L115 Y130 V131 K132F5-W9 PolarHBondContact O-NE1 2.83Å; W9-N40 CarbonylContact O-C 3.59Å; W9-N40 WeakPolarHBondContact O-CA 3.27Å; W9-F41 HydrophobicContact CB-CB 4.19Å; W9-F41 HydrophobicContact CB-CD1 4.34Å; W9-F41 WeakPolarHBondContact CB-O 3.31Å; W9-F41 AromaticContact CD1-CD1 3.74Å; W9-F41 HydrophobicContact CG-CD1 4.25Å; W9-F41 PolarHBondContact N-O 2.88Å; W9-F41 PolarHBondContact O-N 2.85Å; W9-I110 HydrophobicContact CH2-CD1 3.56Å; W9-I110 HydrophobicContact CZ2-CD1 3.71Å; W9-I110 HydrophobicContact CZ3-CD1 4.25Å; W9-L115 HydrophobicContact CD2-CB 3.77Å; W9-L115 HydrophobicContact CD2-CD1 3.9Å; W9-L115 HydrophobicContact CE3-CB 3.53Å; W9-L115 HydrophobicContact CG-CB 4.35Å; W9-L115 HydrophobicContact CG-CD1 3.92Å; W9-L115 HydrophobicContact CH2-CB 4.33Å; W9-L115 HydrophobicContact CZ3-CB 3.84Å; W9-Y130 HydrophobicContact CB-CD1 4.3Å; W9-Y130 HydrophobicContact CB-CG 4.32Å; W9-V131 CarbonylContact C-O 3.6Å; W9-V131 VanDerWaalsContact CA-O 3.31Å; W9-V131 WeakPolarHBondContact CA-O 3.4Å; W9-K132 HydrophobicContact CD2-CB 4.45Å; W9-K132 HydrophobicContact CD2-CG 4.45Å; W9-K132 HydrophobicContact CE3-CB 3.89Å; W9-K132 HydrophobicContact CE3-CG 4.36Å; W9-K132 HydrophobicContact CH2-CB 4.06Å; W9-K132 HydrophobicContact CH2-CD 4Å; W9-K132 HydrophobicContact CH2-CG 4.22Å; W9-K132 HydrophobicContact CZ2-CD 4.07Å; W9-K132 HydrophobicContact CZ2-CG 4.32Å; W9-K132 HydrophobicContact CZ3-CB 3.67Å; W9-K132 HydrophobicContact CZ3-CD 4.48Å; W9-K132 HydrophobicContact CZ3-CG 4.24Å
10K96.8Very high95.7Very high83 Ų8354 Ų5436%0.36129%0.287SS..EExtended strand (participates in β ladder)trans-89.3128.1177.6-71.9-177.2174.7161.30110.4I12 Y130 V131 E133K10-I12 PolarHBondContact O-N 2.8Å; K10-Y130 CarbonylContact O-C 3.57Å; K10-Y130 WeakPolarHBondContact O-CA 3.33Å; K10-Y130 WeakPolarHBondContact O-CB 3.4Å; K10-V131 HydrophobicContact CB-CG2 4.25Å; K10-V131 PolarHBondContact N-O 2.93Å; K10-V131 PolarHBondContact O-N 3.46Å; K10-E133 HydrophobicContact CD-CB 4.48Å; K10-E133 WeakPolarHBondContact CE-OE1 3.41Å; K10-E133 VanDerWaalsContact CE-OE2 3.25Å; K10-E133 WeakPolarHBondContact CE-OE2 3.47Å; K10-E133 HydrophobicContact CG-CB 4.44Å; K10-E133 IonicContact NZ-OE1 3.51Å; K10-E133 PolarHBondContact NZ-OE1 2.74Å; K10-E133 IonicContact NZ-OE2 3.32Å
11M95.8Very high95.8Very high14 Ų1452 Ų527%0.06928%0.276CS..EExtended strand (participates in β ladder)trans-71.8131.4178.9-173.5-177.6-63.700112.1K38 P39 R128 Y130M11-K38 HydrophobicContact CB-CB 4.36Å; M11-K38 HydrophobicContact SD-CB 4.47Å; M11-P39 VanDerWaalsContact CE-CD 3.44Å; M11-P39 HydrophobicContact CE-CG 3.58Å; M11-R128 VanDerWaalsContact SD-CZ 3.6Å; M11-R128 PolarHBondContact SD-NE 3.35Å; M11-R128 VanDerWaalsContact SD-NE 3.43Å; M11-R128 PolarHBondContact SD-NH2 3.39Å; M11-Y130 HydrophobicContact CB-CD1 3.67Å; M11-Y130 HydrophobicContact CB-CE1 3.75Å; M11-Y130 HydrophobicContact CB-CG 4.42Å; M11-Y130 HydrophobicContact CE-CD1 4.33Å; M11-Y130 HydrophobicContact CE-CE1 3.35Å; M11-Y130 HydrophobicContact CE-CE2 4.35Å; M11-Y130 WeakPolarHBondContact CE-OH 3.47Å; M11-Y130 HydrophobicContact CG-CD1 4.3Å; M11-Y130 HydrophobicContact CG-CE1 4.18Å
12I95.6Very high96.4Very high79 Ų7950.1 Ų50.141%0.40526%0.264SS..EExtended strand (participates in β ladder)trans-112.8-32.3179.156.1158.6000113K10 T129 V131K10-I12 PolarHBondContact O-N 2.8Å; I12-T129 HydrophobicContact CD1-CG2 3.97Å; I12-T129 HydrophobicContact CG1-CG2 4.06Å; I12-T129 VanDerWaalsContact CG1-O 3.29Å; I12-T129 WeakPolarHBondContact CG1-O 3.44Å; I12-T129 PolarHBondContact N-O 3.32Å; I12-V131 HydrophobicContact CD1-CG1 3.7Å; I12-V131 HydrophobicContact CG1-CG1 4.17Å; I12-V131 HydrophobicContact CG2-CB 4.4Å; I12-V131 HydrophobicContact CG2-CG1 3.89Å; I12-V131 HydrophobicContact CG2-CG2 3.71Å
13S95.4Very high96.6Very high39 Ų3950.9 Ų50.927%0.27327%0.272SS..EExtended strand (participates in β ladder)trans-142.8155.9177.8740000112.3R128 T129S13-R128 WeakPolarHBondContact O-CA 3.4Å; S13-T129 PolarHBondContact N-O 2.94Å; S13-T129 PolarHBondContact O-N 2.87Å; S13-T129 VanDerWaalsContact OG-CB 3.27Å; S13-T129 WeakPolarHBondContact OG-CB 3.29Å; S13-T129 PolarHBondContact OG-OG1 2.91Å
14S96Very high96.8Very high46 Ų4647.1 Ų47.132%0.32225%0.252SS..EExtended strand (participates in β ladder)trans-150.7115.3176.4-175.80000108.4F17 V127S14-F17 WeakPolarHBondContact OG-CB 3.48Å; S14-V127 CarbonylContact C-O 3.58Å; S14-V127 WeakPolarHBondContact CA-O 3.4Å
15E97.6Very high96.7Very high119 Ų11946.4 Ų46.456%0.55627%0.265SS*.EExtended strand (participates in β ladder)trans-114.5137.2-175.4-67169.2-14300109.4F17 A126 V127E15-F17 PolarHBondContact O-N 3.1Å; E15-A126 VanDerWaalsContact O-CA 3.29Å; E15-A126 WeakPolarHBondContact O-CA 3.41Å; E15-A126 WeakPolarHBondContact O-CB 3.41Å; E15-V127 PolarHBondContact N-O 3.02Å; E15-V127 PolarHBondContact O-N 3.23Å
16N97.8Very high96.6Very high78 Ų7847 Ų4742%0.41727%0.269SS..SBendtrans57.118.6176.6-154.436000116.5D18 D19 Y20 V125 A126N16-D18 VanDerWaalsContact C-N 3.34Å; N16-D18 PolarHBondContact O-N 3.49Å; N16-D19 PolarHBondContact O-N 3.27Å; N16-D19 PolarHBondContact OD1-OD2 2.79Å; N16-D19 VanDerWaalsContact OD1-OD2 3.14Å; N16-Y20 PolarHBondContact O-N 2.96Å; N16-V125 WeakPolarHBondContact CB-O 3.38Å; N16-V125 PolarHBondContact ND2-O 3.03Å; N16-A126 HydrophobicContact CB-CB 4.47Å
17F96.6Very high96.5Very high32 Ų3246.9 Ų46.914%0.1428%0.277CS..Hα-helixtrans-70.5-26.5-174.5-167.1-110.9000113.7S14 E15 Y20 M21 A126 R128S14-F17 WeakPolarHBondContact OG-CB 3.48Å; E15-F17 PolarHBondContact O-N 3.1Å; F17-Y20 AromaticContact CD2-CD1 3.87Å; F17-Y20 HydrophobicContact CD2-CD1 3.87Å; F17-Y20 AromaticContact CE2-CD1 3.61Å; F17-Y20 HydrophobicContact CE2-CD1 3.61Å; F17-Y20 AromaticContact CE2-CE1 3.96Å; F17-Y20 HydrophobicContact CE2-CE1 3.96Å; F17-Y20 HydrophobicContact CZ-CD1 4.43Å; F17-Y20 PolarHBondContact O-N 2.77Å; F17-M21 HydrophobicContact CD1-CE 3.41Å; F17-M21 VanDerWaalsContact CD1-CE 3.41Å; F17-M21 HydrophobicContact CD1-CG 3.92Å; F17-M21 HydrophobicContact CD1-SD 3.72Å; F17-M21 HydrophobicContact CE1-CE 3.67Å; F17-M21 HydrophobicContact CE1-CG 3.53Å; F17-M21 HydrophobicContact CE1-SD 3.28Å; F17-M21 WeakPolarHBondContact CE1-SD 3.49Å; F17-M21 HydrophobicContact CE2-CG 4.41Å; F17-M21 HydrophobicContact CG-CE 4.36Å; F17-M21 HydrophobicContact CZ-CG 3.81Å; F17-M21 HydrophobicContact CZ-SD 4.07Å; F17-M21 WeakPolarHBondContact O-CB 3.34Å; F17-M21 WeakPolarHBondContact O-CG 3.31Å; F17-M21 PolarHBondContact O-N 2.88Å; F17-A126 HydrophobicContact CB-CB 4.37Å; F17-A126 HydrophobicContact CD2-CB 4.15Å; F17-R128 VanDerWaalsContact CD2-NH1 3.28Å
18D96.7Very high96.3Very high42 Ų4252.2 Ų52.223%0.22529%0.294CS..Hα-helixtrans-62.2-47.4174.3-16575.6000111.5N16 M21 K22 R31 N35N16-D18 VanDerWaalsContact C-N 3.34Å; N16-D18 PolarHBondContact O-N 3.49Å; D18-M21 PolarHBondContact O-N 2.84Å; D18-K22 WeakPolarHBondContact O-CB 3.27Å; D18-K22 PolarHBondContact O-N 2.85Å; D18-R31 WeakPolarHBondContact O-CD 3.15Å; D18-R31 VanDerWaalsContact OD1-CB 3.31Å; D18-R31 WeakPolarHBondContact OD1-CB 3.16Å; D18-R31 IonicContact OD1-NE 3.59Å; D18-R31 PolarHBondContact OD1-NE 2.83Å; D18-R31 IonicContact OD2-NE 3.44Å; D18-R31 PolarHBondContact OD2-NE 2.85Å; D18-R31 IonicContact OD2-NH2 2.73Å; D18-N35 WeakPolarHBondContact CB-ND2 3.38Å; D18-N35 PolarHBondContact N-OD1 3.17Å; D18-N35 PolarHBondContact OD1-ND2 2.81Å
19D98Very high96Very high74 Ų7453.7 Ų53.740%0.39631%0.311SS..Hα-helixtrans-67.7-38.2-179.7-76.5-25000111.3N16 K22 A23 V124N16-D19 PolarHBondContact O-N 3.27Å; N16-D19 PolarHBondContact OD1-OD2 2.79Å; N16-D19 VanDerWaalsContact OD1-OD2 3.14Å; D19-K22 WeakPolarHBondContact O-CB 3.47Å; D19-K22 PolarHBondContact O-N 2.96Å; D19-A23 WeakPolarHBondContact O-CB 3.29Å; D19-A23 PolarHBondContact O-N 2.85Å; D19-V124 HydrophobicContact CB-CG1 4.03Å
20Y98.2Very high95.6Very high8 Ų857.3 Ų57.33%0.03133%0.334CS..Hα-helixtrans-60-50.1171.9171.5-99.8000111.7N16 F17 K22 A23 L24 T104 C119 M121 A126N16-Y20 PolarHBondContact O-N 2.96Å; F17-Y20 AromaticContact CD2-CD1 3.87Å; F17-Y20 HydrophobicContact CD2-CD1 3.87Å; F17-Y20 AromaticContact CE2-CD1 3.61Å; F17-Y20 HydrophobicContact CE2-CD1 3.61Å; F17-Y20 AromaticContact CE2-CE1 3.96Å; F17-Y20 HydrophobicContact CE2-CE1 3.96Å; F17-Y20 HydrophobicContact CZ-CD1 4.43Å; F17-Y20 PolarHBondContact O-N 2.77Å; Y20-K22 VanDerWaalsContact C-N 3.27Å; Y20-K22 PolarHBondContact O-N 2.95Å; Y20-A23 WeakPolarHBondContact O-CB 3.31Å; Y20-A23 PolarHBondContact O-N 2.83Å; Y20-A23 VanDerWaalsContact O-N 3.17Å; Y20-L24 HydrophobicContact CD1-CD1 4.06Å; Y20-L24 HydrophobicContact CE1-CD1 3.39Å; Y20-L24 HydrophobicContact CE1-CG 4.15Å; Y20-L24 HydrophobicContact CE2-CD1 4.4Å; Y20-L24 HydrophobicContact CE2-CD2 4.42Å; Y20-L24 HydrophobicContact CE2-CG 4.37Å; Y20-L24 WeakPolarHBondContact O-CG 3.37Å; Y20-L24 PolarHBondContact O-N 3Å; Y20-T104 WeakPolarHBondContact CE2-OG1 3.26Å; Y20-T104 PolarHBondContact OH-OG1 3.04Å; Y20-T104 VanDerWaalsContact OH-OG1 3.08Å; Y20-C119 HydrophobicContact CD1-CB 4Å; Y20-C119 HydrophobicContact CD2-CB 3.82Å; Y20-C119 HydrophobicContact CE1-CB 3.76Å; Y20-C119 HydrophobicContact CE2-CB 3.57Å; Y20-C119 HydrophobicContact CG-CB 4.03Å; Y20-M121 HydrophobicContact CD2-CB 3.96Å; Y20-M121 HydrophobicContact CE2-CB 3.86Å; Y20-A126 HydrophobicContact CG-CB 4.13Å
21M96.6Very high95.5Very high12 Ų1254.8 Ų54.86%0.05932%0.322CS..Hα-helixtrans-60.6-38.1176.1-76.1-172-67.200111.9F17 D18 L24 G25 V26 R31 N35F17-M21 HydrophobicContact CD1-CE 3.41Å; F17-M21 VanDerWaalsContact CD1-CE 3.41Å; F17-M21 HydrophobicContact CD1-CG 3.92Å; F17-M21 HydrophobicContact CD1-SD 3.72Å; F17-M21 HydrophobicContact CE1-CE 3.67Å; F17-M21 HydrophobicContact CE1-CG 3.53Å; F17-M21 HydrophobicContact CE1-SD 3.28Å; F17-M21 WeakPolarHBondContact CE1-SD 3.49Å; F17-M21 HydrophobicContact CE2-CG 4.41Å; F17-M21 HydrophobicContact CG-CE 4.36Å; F17-M21 HydrophobicContact CZ-CG 3.81Å; F17-M21 HydrophobicContact CZ-SD 4.07Å; F17-M21 WeakPolarHBondContact O-CB 3.34Å; F17-M21 WeakPolarHBondContact O-CG 3.31Å; F17-M21 PolarHBondContact O-N 2.88Å; D18-M21 PolarHBondContact O-N 2.84Å; M21-L24 WeakPolarHBondContact O-CB 3.43Å; M21-L24 PolarHBondContact O-N 2.94Å; M21-G25 PolarHBondContact O-N 2.92Å; M21-V26 HydrophobicContact CB-CB 4.04Å; M21-V26 HydrophobicContact CB-CG2 4.19Å; M21-V26 WeakPolarHBondContact O-CB 3.31Å; M21-V26 WeakPolarHBondContact O-CG2 3.43Å; M21-V26 PolarHBondContact O-N 2.82Å; M21-R31 HydrophobicContact CB-CG 3.77Å; M21-R31 HydrophobicContact CE-CB 3.72Å; M21-R31 HydrophobicContact CE-CG 4.07Å; M21-R31 WeakPolarHBondContact CE-O 3.42Å; M21-R31 HydrophobicContact SD-CB 4.32Å; M21-R31 HydrophobicContact SD-CG 4.22Å; M21-N35 WeakPolarHBondContact CE-OD1 3.38Å
22K97.1Very high95.4Very high124 Ų12457.2 Ų57.254%0.53933%0.333SS..Hα-helixtrans-63.9-42.7175.7-176.9-176.8174.4-172.30111.3D18 D19 Y20 L24 G25D18-K22 WeakPolarHBondContact O-CB 3.27Å; D18-K22 PolarHBondContact O-N 2.85Å; D19-K22 WeakPolarHBondContact O-CB 3.47Å; D19-K22 PolarHBondContact O-N 2.96Å; Y20-K22 VanDerWaalsContact C-N 3.27Å; Y20-K22 PolarHBondContact O-N 2.95Å; K22-L24 VanDerWaalsContact C-N 3.29Å; K22-L24 PolarHBondContact O-N 2.8Å; K22-G25 WeakPolarHBondContact O-CA 3.45Å; K22-G25 PolarHBondContact O-N 3.44Å
23A97.2Very high95.1Very high37 Ų3756.5 Ų56.531%0.30633%0.332SS..Hα-helixtrans-63.8-33.4176.400000112.6D19 Y20 G25 M121 V124D19-A23 WeakPolarHBondContact O-CB 3.29Å; D19-A23 PolarHBondContact O-N 2.85Å; Y20-A23 WeakPolarHBondContact O-CB 3.31Å; Y20-A23 PolarHBondContact O-N 2.83Å; Y20-A23 VanDerWaalsContact O-N 3.17Å; A23-G25 PolarHBondContact O-N 2.83Å; A23-M121 HydrophobicContact CB-CB 4.15Å; A23-M121 HydrophobicContact CB-CG 3.75Å; A23-V124 HydrophobicContact CB-CB 4.25Å; A23-V124 HydrophobicContact CB-CG2 4.06Å
24L95.9Very high94.8Very high11 Ų1155.5 Ų55.56%0.05833%0.329CS..Hα-helixtrans-67.8-17170.8-67.2178.6000113.5Y20 M21 K22 V26 W99 T104 M121Y20-L24 HydrophobicContact CD1-CD1 4.06Å; Y20-L24 HydrophobicContact CE1-CD1 3.39Å; Y20-L24 HydrophobicContact CE1-CG 4.15Å; Y20-L24 HydrophobicContact CE2-CD1 4.4Å; Y20-L24 HydrophobicContact CE2-CD2 4.42Å; Y20-L24 HydrophobicContact CE2-CG 4.37Å; Y20-L24 WeakPolarHBondContact O-CG 3.37Å; Y20-L24 PolarHBondContact O-N 3Å; M21-L24 WeakPolarHBondContact O-CB 3.43Å; M21-L24 PolarHBondContact O-N 2.94Å; K22-L24 VanDerWaalsContact C-N 3.29Å; K22-L24 PolarHBondContact O-N 2.8Å; L24-V26 HydrophobicContact CB-CG2 4.11Å; L24-W99 HydrophobicContact CD2-CH2 3.48Å; L24-W99 VanDerWaalsContact CD2-CH2 3.48Å; L24-W99 HydrophobicContact CD2-CZ2 3.96Å; L24-W99 HydrophobicContact CD2-CZ3 4.47Å; L24-T104 HydrophobicContact CD2-CG2 4.01Å; L24-M121 HydrophobicContact CD2-CB 4.42Å; L24-M121 HydrophobicContact CD2-CG 4.13Å; L24-M121 HydrophobicContact CD2-SD 3.96Å
25G93.8Very high94.6Very high61 Ų6156.1 Ų56.163%0.62933%0.328SS*.THydrogen-bonded Turntrans92.113.8-175.100000114.3M21 K22 A23 G27M21-G25 PolarHBondContact O-N 2.92Å; K22-G25 WeakPolarHBondContact O-CA 3.45Å; K22-G25 PolarHBondContact O-N 3.44Å; A23-G25 PolarHBondContact O-N 2.83Å; G25-G27 PolarHBondContact O-N 3.17Å
26V94.4Very high94.1Very high13 Ų1359.8 Ų59.88%0.07934%0.337CS..  trans-68.8129.5179.3-178.40000110.4M21 L24 T30 R31 D78M21-V26 HydrophobicContact CB-CB 4.04Å; M21-V26 HydrophobicContact CB-CG2 4.19Å; M21-V26 WeakPolarHBondContact O-CB 3.31Å; M21-V26 WeakPolarHBondContact O-CG2 3.43Å; M21-V26 PolarHBondContact O-N 2.82Å; L24-V26 HydrophobicContact CB-CG2 4.11Å; V26-T30 HydrophobicContact CG1-CG2 3.67Å; V26-R31 HydrophobicContact CB-CG 4.04Å; V26-R31 HydrophobicContact CG1-CG 3.79Å; V26-R31 PolarHBondContact O-NH1 3.05Å; V26-D78 HydrophobicContact CG2-CB 3.91Å; V26-D78 WeakPolarHBondContact CG2-OD2 3.46Å
27G93.9Very high93.7Very high45 Ų4557.6 Ų57.646%0.46433%0.326SS..  trans-63.8150.8-179.800000114G25 A29 T30 R31G25-G27 PolarHBondContact O-N 3.17Å; G27-A29 VanDerWaalsContact C-N 3.35Å; G27-A29 PolarHBondContact O-N 3.36Å; G27-T30 PolarHBondContact O-N 3.49Å; G27-T30 VanDerWaalsContact O-N 3.16Å; G27-R31 WeakPolarHBondContact O-CG 3.26Å; G27-R31 PolarHBondContact O-N 3.08Å; G27-R31 VanDerWaalsContact O-N 3.11Å
28F92.6Very high93.3Very high132 Ų13262.9 Ų62.958%0.57935%0.349SS*.Hα-helixtrans-52.7-44.8-171.4178.7-103000114.2T30 R31 Q32F28-T30 PolarHBondContact O-N 2.84Å; F28-R31 WeakPolarHBondContact O-CB 3.38Å; F28-R31 PolarHBondContact O-N 3.08Å; F28-Q32 HydrophobicContact CD1-CG 4.39Å; F28-Q32 HydrophobicContact CE1-CG 3.98Å; F28-Q32 HydrophobicContact CE2-CG 4.31Å; F28-Q32 HydrophobicContact CZ-CG 3.94Å; F28-Q32 WeakPolarHBondContact O-CG 3.27Å; F28-Q32 PolarHBondContact O-N 3.49Å
29A91.4Very high93Very high73 Ų7361.6 Ų61.660%0.60334%0.343SS*.Hα-helixtrans-61.2-46.8-179.500000112.3G27 R31 Q32 V33G27-A29 VanDerWaalsContact C-N 3.35Å; G27-A29 PolarHBondContact O-N 3.36Å; A29-R31 VanDerWaalsContact C-N 3.28Å; A29-R31 PolarHBondContact O-N 2.8Å; A29-Q32 PolarHBondContact O-N 2.82Å; A29-V33 PolarHBondContact O-N 3.09Å
30T90.6Very high92.8Very high81 Ų8160.3 Ų60.350%0.49734%0.336SS..Hα-helixtrans-62-37.8176.8-52.70000111.3V26 G27 F28 V33 G34V26-T30 HydrophobicContact CG1-CG2 3.67Å; G27-T30 PolarHBondContact O-N 3.49Å; G27-T30 VanDerWaalsContact O-N 3.16Å; F28-T30 PolarHBondContact O-N 2.84Å; T30-V33 PolarHBondContact O-N 2.97Å; T30-G34 PolarHBondContact O-N 2.94Å
31R94.6Very high92.7Very high30 Ų3060.4 Ų60.411%0.11334%0.337CS..Hα-helixtrans-63-42.7175.9-59.9-157.3-53.5-90.35.5112.6D18 M21 V26 G27 F28 A29 V33 G34 N35D18-R31 WeakPolarHBondContact O-CD 3.15Å; D18-R31 VanDerWaalsContact OD1-CB 3.31Å; D18-R31 WeakPolarHBondContact OD1-CB 3.16Å; D18-R31 IonicContact OD1-NE 3.59Å; D18-R31 PolarHBondContact OD1-NE 2.83Å; D18-R31 IonicContact OD2-NE 3.44Å; D18-R31 PolarHBondContact OD2-NE 2.85Å; D18-R31 IonicContact OD2-NH2 2.73Å; M21-R31 HydrophobicContact CB-CG 3.77Å; M21-R31 HydrophobicContact CE-CB 3.72Å; M21-R31 HydrophobicContact CE-CG 4.07Å; M21-R31 WeakPolarHBondContact CE-O 3.42Å; M21-R31 HydrophobicContact SD-CB 4.32Å; M21-R31 HydrophobicContact SD-CG 4.22Å; V26-R31 HydrophobicContact CB-CG 4.04Å; V26-R31 HydrophobicContact CG1-CG 3.79Å; V26-R31 PolarHBondContact O-NH1 3.05Å; G27-R31 WeakPolarHBondContact O-CG 3.26Å; G27-R31 PolarHBondContact O-N 3.08Å; G27-R31 VanDerWaalsContact O-N 3.11Å; F28-R31 WeakPolarHBondContact O-CB 3.38Å; F28-R31 PolarHBondContact O-N 3.08Å; A29-R31 VanDerWaalsContact C-N 3.28Å; A29-R31 PolarHBondContact O-N 2.8Å; R31-V33 VanDerWaalsContact C-N 3.29Å; R31-V33 PolarHBondContact O-N 3.21Å; R31-G34 PolarHBondContact O-N 3.31Å; R31-N35 WeakPolarHBondContact O-CB 3.41Å; R31-N35 PolarHBondContact O-N 2.87Å; R31-N35 PolarHBondContact O-ND2 3.04Å
32Q93Very high92.8Very high66 Ų6661 Ų6131%0.30834%0.341SS..Hα-helixtrans-59.3-40.4177.1-69.2-58.6-52.600112.3F28 A29 R36F28-Q32 HydrophobicContact CD1-CG 4.39Å; F28-Q32 HydrophobicContact CE1-CG 3.98Å; F28-Q32 HydrophobicContact CE2-CG 4.31Å; F28-Q32 HydrophobicContact CZ-CG 3.94Å; F28-Q32 WeakPolarHBondContact O-CG 3.27Å; F28-Q32 PolarHBondContact O-N 3.49Å; A29-Q32 PolarHBondContact O-N 2.82Å; Q32-R36 WeakPolarHBondContact O-CG 3.29Å
33V90.3Very high92.8Very high63 Ų6355.2 Ų55.238%0.38232%0.316SS..Hα-helixtrans-69.3-46.6174.91790000110.8A29 T30 R31 N35 R36 T37 F59A29-V33 PolarHBondContact O-N 3.09Å; T30-V33 PolarHBondContact O-N 2.97Å; R31-V33 VanDerWaalsContact C-N 3.29Å; R31-V33 PolarHBondContact O-N 3.21Å; V33-N35 PolarHBondContact O-N 2.83Å; V33-R36 PolarHBondContact O-N 3.05Å; V33-R36 VanDerWaalsContact O-N 3.16Å; V33-T37 PolarHBondContact O-N 2.99Å; V33-T37 VanDerWaalsContact O-N 3.07Å; V33-T37 PolarHBondContact O-OG1 3.32Å; V33-F59 HydrophobicContact CG1-CD1 4.44Å; V33-F59 HydrophobicContact CG1-CD2 4.41Å; V33-F59 HydrophobicContact CG1-CG 4.35Å
34G89.3Confident92.8Very high19 Ų1956 Ų5620%0.19632%0.32CS..Hα-helixtrans-60.7-38.1-178.400000114.1T30 R31 R36 T37T30-G34 PolarHBondContact O-N 2.94Å; R31-G34 PolarHBondContact O-N 3.31Å; G34-R36 VanDerWaalsContact C-N 3.34Å; G34-R36 PolarHBondContact O-N 2.85Å; G34-T37 PolarHBondContact O-N 3.5Å
35N90.4Very high92.8Very high58 Ų5857.7 Ų57.731%0.3133%0.33SS..Hα-helixtrans-68.9-30.2176.9-74.2-46.2000113.3D18 M21 R31 V33D18-N35 WeakPolarHBondContact CB-ND2 3.38Å; D18-N35 PolarHBondContact N-OD1 3.17Å; D18-N35 PolarHBondContact OD1-ND2 2.81Å; M21-N35 WeakPolarHBondContact CE-OD1 3.38Å; R31-N35 WeakPolarHBondContact O-CB 3.41Å; R31-N35 PolarHBondContact O-N 2.87Å; R31-N35 PolarHBondContact O-ND2 3.04Å; V33-N35 PolarHBondContact O-N 2.83Å
36R88.9Confident92.9Very high196 Ų19658 Ų5874%0.7432%0.317SS*.Hα-helixtrans-84.4-20.1178.8-65.6175.8-171.8-171.12.8112.4Q32 V33 G34Q32-R36 WeakPolarHBondContact O-CG 3.29Å; V33-R36 PolarHBondContact O-N 3.05Å; V33-R36 VanDerWaalsContact O-N 3.16Å; G34-R36 VanDerWaalsContact C-N 3.34Å; G34-R36 PolarHBondContact O-N 2.85Å
37T88.1Confident92.7Very high32 Ų3266 Ų6620%0.19636%0.36CS..  trans-81.1129.2-177.1-54.30000110.6V33 G34 P39 R128V33-T37 PolarHBondContact O-N 2.99Å; V33-T37 VanDerWaalsContact O-N 3.07Å; V33-T37 PolarHBondContact O-OG1 3.32Å; G34-T37 PolarHBondContact O-N 3.5Å; T37-P39 VanDerWaalsContact C-CD 3.48Å; T37-P39 WeakPolarHBondContact O-CD 3.45Å; T37-R128 PolarHBondContact O-NH2 3.22Å
38K88.8Confident92.5Very high144 Ų14472.1 Ų72.163%0.62638%0.376SS*.  trans-111.281.3173.5-64.4-173.5-179-172.50109.3M11M11-K38 HydrophobicContact CB-CB 4.36Å; M11-K38 HydrophobicContact SD-CB 4.47Å
39P90.3Very high92.4Very high14 Ų1467.7 Ų67.79%0.09137%0.368CS..PPolyproline II helixtrans-69.4145.5179.727.7-34000111.6M11 T37 S55 Q56M11-P39 VanDerWaalsContact CE-CD 3.44Å; M11-P39 HydrophobicContact CE-CG 3.58Å; T37-P39 VanDerWaalsContact C-CD 3.48Å; T37-P39 WeakPolarHBondContact O-CD 3.45Å; P39-S55 WeakPolarHBondContact CB-OG 3.43Å; P39-Q56 CarbonylContact C-O 3.53Å; P39-Q56 WeakPolarHBondContact CA-O 3.39Å; P39-Q56 WeakPolarHBondContact CB-O 3.4Å
40N93.5Very high92.6Very high47 Ų4766.8 Ų66.825%0.25135%0.352SS..EExtended strand (participates in β ladder)trans-78134.2163.4-65.9-12.1000108.8T8 W9 S55 Q56T8-N40 HydrophobicContact CG2-CB 4.38Å; W9-N40 CarbonylContact O-C 3.59Å; W9-N40 WeakPolarHBondContact O-CA 3.27Å; N40-S55 WeakPolarHBondContact O-CA 3.2Å; N40-Q56 PolarHBondContact N-O 3.14Å; N40-Q56 PolarHBondContact O-N 2.95Å
41F96.5Very high92.9Very high10 Ų1063 Ų634%0.04433%0.33CS..EExtended strand (participates in β ladder)trans-98121.8171.5176-106.4000108.8T8 W9 M43 M53 K54 L115 Y130T8-F41 CarbonylContact C-O 3.57Å; W9-F41 HydrophobicContact CB-CB 4.19Å; W9-F41 HydrophobicContact CB-CD1 4.34Å; W9-F41 WeakPolarHBondContact CB-O 3.31Å; W9-F41 AromaticContact CD1-CD1 3.74Å; W9-F41 HydrophobicContact CG-CD1 4.25Å; W9-F41 PolarHBondContact N-O 2.88Å; W9-F41 PolarHBondContact O-N 2.85Å; F41-M43 HydrophobicContact CE1-CB 4.06Å; F41-M43 HydrophobicContact CZ-CB 4.2Å; F41-M43 HydrophobicContact CZ-CG 4.45Å; F41-M43 HydrophobicContact CZ-SD 4.43Å; F41-M53 HydrophobicContact CE2-CB 4.18Å; F41-M53 HydrophobicContact CE2-CE 3.59Å; F41-M53 HydrophobicContact CE2-CG 4.01Å; F41-M53 HydrophobicContact CE2-SD 4.42Å; F41-M53 HydrophobicContact CZ-CE 3.84Å; F41-M53 HydrophobicContact CZ-CG 3.88Å; F41-M53 HydrophobicContact CZ-SD 4.21Å; F41-K54 WeakPolarHBondContact CA-O 3.43Å; F41-L115 HydrophobicContact CD1-CD1 3.65Å; F41-L115 HydrophobicContact CE1-CD1 3.71Å; F41-Y130 HydrophobicContact CB-CD1 4.11Å; F41-Y130 HydrophobicContact CB-CE1 3.86Å
42V97.6Very high93.1Very high26 Ų2662.2 Ų62.216%0.15833%0.328CS..EExtended strand (participates in β ladder)trans-118.4130.3-179.9-173.90000108.2G7 T8 K54G7-V42 WeakPolarHBondContact O-CA 3.48Å; T8-V42 HydrophobicContact CG2-CG2 4.04Å; V42-K54 HydrophobicContact CB-CB 4.25Å; V42-K54 PolarHBondContact N-O 2.95Å; V42-K54 PolarHBondContact O-N 2.81Å
43M97.6Very high93.3Very high2 Ų259.5 Ų59.51%0.0132%0.315CS..EExtended strand (participates in β ladder)trans-129.1134.9175.2-156.1-17888.900111V2 F5 V6 G7 F41 V45 I51 C52 M53 L93V2-M43 HydrophobicContact CG2-CE 3.61Å; V2-M43 VanDerWaalsContact O-CE 3.31Å; V2-M43 WeakPolarHBondContact O-CE 3.43Å; F5-M43 HydrophobicContact CB-CE 3.38Å; F5-M43 HydrophobicContact CB-SD 3.68Å; F5-M43 HydrophobicContact CG-CE 4.47Å; F5-M43 WeakPolarHBondContact O-CB 3.34Å; V6-M43 WeakPolarHBondContact CA-O 3.32Å; V6-M43 HydrophobicContact CG2-CE 3.81Å; G7-M43 PolarHBondContact N-O 2.96Å; G7-M43 PolarHBondContact O-N 2.75Å; F41-M43 HydrophobicContact CE1-CB 4.06Å; F41-M43 HydrophobicContact CZ-CB 4.2Å; F41-M43 HydrophobicContact CZ-CG 4.45Å; F41-M43 HydrophobicContact CZ-SD 4.43Å; M43-V45 HydrophobicContact CE-CG2 4.42Å; M43-I51 HydrophobicContact CE-CG2 4.49Å; M43-I51 HydrophobicContact CG-CG2 4.01Å; M43-I51 HydrophobicContact SD-CG2 4.13Å; M43-C52 WeakPolarHBondContact CA-O 3.2Å; M43-M53 HydrophobicContact CG-CG 3.8Å; M43-M53 HydrophobicContact SD-CG 4.17Å; M43-L93 HydrophobicContact SD-CD2 4.18Å
44S97.4Very high93.5Very high54 Ų5459.2 Ų59.238%0.37831%0.309SS..EExtended strand (participates in β ladder)trans-136.5154.8173.6640000110.5C52S44-C52 PolarHBondContact N-O 2.64Å; S44-C52 PolarHBondContact O-N 2.79Å
45V96.6Very high93.8Very high45 Ų4560 Ų6027%0.27331%0.312SS..EExtended strand (participates in β ladder)trans-127.1133.3173.6-171.70000107V2 V6 M43 L50 I51V2-V45 HydrophobicContact CG1-CG2 4.2Å; V6-V45 HydrophobicContact CG2-CG2 3.78Å; M43-V45 HydrophobicContact CE-CG2 4.42Å; V45-L50 WeakPolarHBondContact CA-O 3.48Å; V45-I51 HydrophobicContact CG1-CG1 4.4Å; V45-I51 HydrophobicContact CG2-CG1 4.01Å
46D94.2Very high93.8Very high69 Ų6960.8 Ų60.837%0.36931%0.314SS..  trans-87.5175174.373.312.6000112.3Q48 G49 L50D46-Q48 PolarHBondContact O-N 2.88Å; D46-Q48 VanDerWaalsContact O-N 3.08Å; D46-Q48 WeakPolarHBondContact OD1-CA 3.44Å; D46-Q48 WeakPolarHBondContact OD1-CB 3.39Å; D46-Q48 PolarHBondContact OD1-N 2.83Å; D46-G49 PolarHBondContact O-N 2.74Å; D46-G49 PolarHBondContact OD1-N 2.66Å; D46-G49 VanDerWaalsContact OD1-N 3.09Å; D46-L50 PolarHBondContact N-O 2.92Å; D46-L50 VanDerWaalsContact N-O 3.08Å; D46-L50 WeakPolarHBondContact OD1-CB 3.32Å; D46-L50 PolarHBondContact OD1-N 3.05Å; D46-L50 WeakPolarHBondContact OD2-CB 3.14Å
47D90.7Very high93.7Very high180 Ų18052.9 Ų52.996%0.96329%0.288SS*.THydrogen-bonded Turntrans-63.4-15.6-178.2-58.8-32.1000113.5
48Q90.4Very high93.3Very high173 Ų17357.1 Ų57.181%0.80833%0.327SS*.THydrogen-bonded Turntrans-96.12.4177.8-59.7-173.9-30.700112.4D46 L50D46-Q48 PolarHBondContact O-N 2.88Å; D46-Q48 VanDerWaalsContact O-N 3.08Å; D46-Q48 WeakPolarHBondContact OD1-CA 3.44Å; D46-Q48 WeakPolarHBondContact OD1-CB 3.39Å; D46-Q48 PolarHBondContact OD1-N 2.83Å; Q48-L50 VanDerWaalsContact C-N 3.33Å
49G90Very high92.7Very high40 Ų4057.8 Ų57.841%0.41233%0.33SS..  trans77.913.1-178.100000114.1D46 I51D46-G49 PolarHBondContact O-N 2.74Å; D46-G49 PolarHBondContact OD1-N 2.66Å; D46-G49 VanDerWaalsContact OD1-N 3.09Å; G49-I51 PolarHBondContact O-N 2.81Å
50L96.1Very high92.3Very high53 Ų5360.5 Ų60.528%0.27734%0.34SS..  trans-74.5122.2173.1-172.171.3000109V45 D46 Q48 K65 K67V45-L50 WeakPolarHBondContact CA-O 3.48Å; D46-L50 PolarHBondContact N-O 2.92Å; D46-L50 VanDerWaalsContact N-O 3.08Å; D46-L50 WeakPolarHBondContact OD1-CB 3.32Å; D46-L50 PolarHBondContact OD1-N 3.05Å; D46-L50 WeakPolarHBondContact OD2-CB 3.14Å; Q48-L50 VanDerWaalsContact C-N 3.33Å; L50-K65 HydrophobicContact CD2-CB 4.27Å; L50-K65 HydrophobicContact CD2-CD 4.21Å; L50-K65 HydrophobicContact CG-CB 4.39Å; L50-K67 HydrophobicContact CD1-CG 4.09Å
51I97.7Very high92.1Very high3 Ų362.1 Ų62.12%0.01535%0.352CS..EExtended strand (participates in β ladder)trans-91.6131.5-179.7-58.5161.3000108.4V2 M43 V45 G49 M53 K65 F66 L68V2-I51 HydrophobicContact CG2-CD1 3.81Å; V2-I51 HydrophobicContact CG2-CG1 4.36Å; M43-I51 HydrophobicContact CE-CG2 4.49Å; M43-I51 HydrophobicContact CG-CG2 4.01Å; M43-I51 HydrophobicContact SD-CG2 4.13Å; V45-I51 HydrophobicContact CG1-CG1 4.4Å; V45-I51 HydrophobicContact CG2-CG1 4.01Å; G49-I51 PolarHBondContact O-N 2.81Å; I51-M53 HydrophobicContact CG2-CG 4.33Å; I51-K65 CarbonylContact O-C 3.59Å; I51-K65 VanDerWaalsContact O-CA 3.25Å; I51-K65 WeakPolarHBondContact O-CA 3.34Å; I51-F66 HydrophobicContact CB-CD2 4.32Å; I51-F66 HydrophobicContact CB-CE1 4.28Å; I51-F66 HydrophobicContact CB-CE2 3.83Å; I51-F66 HydrophobicContact CB-CZ 3.82Å; I51-F66 HydrophobicContact CD1-CD2 4.37Å; I51-F66 HydrophobicContact CD1-CE2 3.68Å; I51-F66 HydrophobicContact CD1-CZ 4.27Å; I51-F66 HydrophobicContact CG1-CE2 4.37Å; I51-F66 HydrophobicContact CG2-CE1 3.96Å; I51-F66 HydrophobicContact CG2-CE2 3.97Å; I51-F66 HydrophobicContact CG2-CZ 3.46Å; I51-F66 VanDerWaalsContact CG2-CZ 3.46Å; I51-F66 PolarHBondContact N-O 2.85Å; I51-F66 PolarHBondContact O-N 3.43Å; I51-L68 HydrophobicContact CD1-CD1 4.19Å; I51-L68 HydrophobicContact CD1-CD2 3.63Å; I51-L68 HydrophobicContact CD1-CG 3.55Å
52C97.6Very high91.9Very high12 Ų1263.4 Ų63.48%0.08136%0.36CS..EExtended strand (participates in β ladder)trans-112.1121.9170.6-173.60000109M43 S44 K54 V64 K65M43-C52 WeakPolarHBondContact CA-O 3.2Å; S44-C52 PolarHBondContact N-O 2.64Å; S44-C52 PolarHBondContact O-N 2.79Å; C52-K54 WeakPolarHBondContact SG-CE 3.11Å; C52-V64 WeakPolarHBondContact CA-O 3.25Å; C52-K65 HydrophobicContact CB-CG 4.14Å
53M96.9Very high91.8Very high9 Ų966.5 Ų66.54%0.04437%0.373CS..EExtended strand (participates in β ladder)trans-112.6127.6173.6-79.9173.450.700109.5F41 M43 I51 E63 V64 F66 L93 R108F41-M53 HydrophobicContact CE2-CB 4.18Å; F41-M53 HydrophobicContact CE2-CE 3.59Å; F41-M53 HydrophobicContact CE2-CG 4.01Å; F41-M53 HydrophobicContact CE2-SD 4.42Å; F41-M53 HydrophobicContact CZ-CE 3.84Å; F41-M53 HydrophobicContact CZ-CG 3.88Å; F41-M53 HydrophobicContact CZ-SD 4.21Å; M43-M53 HydrophobicContact CG-CG 3.8Å; M43-M53 HydrophobicContact SD-CG 4.17Å; I51-M53 HydrophobicContact CG2-CG 4.33Å; M53-E63 WeakPolarHBondContact O-CA 3.13Å; M53-V64 HydrophobicContact CB-CG2 3.87Å; M53-V64 PolarHBondContact N-O 2.97Å; M53-V64 PolarHBondContact O-N 2.86Å; M53-F66 HydrophobicContact CB-CE1 4.13Å; M53-F66 HydrophobicContact CG-CE1 3.76Å; M53-F66 HydrophobicContact CG-CZ 4.04Å; M53-F66 HydrophobicContact SD-CE1 3.4Å; M53-F66 WeakPolarHBondContact SD-CE1 3.48Å; M53-F66 HydrophobicContact SD-CZ 3.39Å; M53-F66 WeakPolarHBondContact SD-CZ 3.48Å; M53-L93 HydrophobicContact SD-CD2 4.04Å; M53-R108 VanDerWaalsContact CE-CZ 3.42Å
54K95.9Very high91.7Very high58 Ų5867.3 Ų67.325%0.25238%0.378SS..EExtended strand (participates in β ladder)trans-123.3139.4175.6-45.1-169.8-170.8-155.10110.8F41 V42 C52 Q56 T62 E63F41-K54 WeakPolarHBondContact CA-O 3.43Å; V42-K54 HydrophobicContact CB-CB 4.25Å; V42-K54 PolarHBondContact N-O 2.95Å; V42-K54 PolarHBondContact O-N 2.81Å; C52-K54 WeakPolarHBondContact SG-CE 3.11Å; K54-Q56 HydrophobicContact CB-CG 4.39Å; K54-T62 CarbonylContact C-O 3.59Å; K54-T62 VanDerWaalsContact CA-O 3.24Å; K54-T62 WeakPolarHBondContact CA-O 3.37Å; K54-E63 HydrophobicContact CD-CG 4.33Å; K54-E63 VanDerWaalsContact CD-OE2 3.31Å; K54-E63 WeakPolarHBondContact CD-OE2 3.36Å; K54-E63 WeakPolarHBondContact CE-OE2 3.49Å; K54-E63 HydrophobicContact CG-CB 4.21Å; K54-E63 HydrophobicContact CG-CG 4.02Å; K54-E63 IonicContact NZ-OE1 3.02Å; K54-E63 IonicContact NZ-OE2 3.64Å; K54-E63 PolarHBondContact NZ-OE2 2.99Å
55S93.7Very high91.7Very high36 Ų3670.5 Ų70.525%0.25239%0.385SS..EExtended strand (participates in β ladder)trans-115.8112.9166.91740000107.6P39 N40 T61 T62P39-S55 WeakPolarHBondContact CB-OG 3.43Å; N40-S55 WeakPolarHBondContact O-CA 3.2Å; S55-T61 CarbonylContact O-C 3.58Å; S55-T61 VanDerWaalsContact O-CA 3.26Å; S55-T61 WeakPolarHBondContact O-CA 3.48Å; S55-T62 PolarHBondContact N-O 2.91Å; S55-T62 PolarHBondContact O-N 2.89Å
56Q91.4Very high91.7Very high74 Ų7468.7 Ų68.735%0.34637%0.374SS..EExtended strand (participates in β ladder)trans-112.4124.8-172.8-68176.8-14.200110.4P39 N40 K54 T61P39-Q56 CarbonylContact C-O 3.53Å; P39-Q56 WeakPolarHBondContact CA-O 3.39Å; P39-Q56 WeakPolarHBondContact CB-O 3.4Å; N40-Q56 PolarHBondContact N-O 3.14Å; N40-Q56 PolarHBondContact O-N 2.95Å; K54-Q56 HydrophobicContact CB-CG 4.39Å; Q56-T61 HydrophobicContact CG-CG2 3.81Å
57S86.1Confident91.8Very high30 Ų3069.9 Ų69.921%0.2138%0.376CS..  trans-136.1169.6171.167.40000110.5F59 K60S57-F59 PolarHBondContact O-N 3.23Å; S57-F59 VanDerWaalsContact O-N 3.14Å; S57-F59 PolarHBondContact OG-N 3.49Å; S57-K60 PolarHBondContact N-O 2.85Å; S57-K60 VanDerWaalsContact N-O 3.15Å; S57-K60 PolarHBondContact OG-N 3.4Å; S57-K60 PolarHBondContact OG-O 3.4Å
58A80.8Confident92.1Very high121 Ų12163.6 Ų63.6100%134%0.342SS*.SBendtrans-61.4-17.9171.800000113.3
59F75.3Confident92.5Very high157 Ų15760.7 Ų60.769%0.68933%0.332SS*.SBendtrans-97.7-51.5-175.8-174.8-101.2000113V33 S57V33-F59 HydrophobicContact CG1-CD1 4.44Å; V33-F59 HydrophobicContact CG1-CD2 4.41Å; V33-F59 HydrophobicContact CG1-CG 4.35Å; S57-F59 PolarHBondContact O-N 3.23Å; S57-F59 VanDerWaalsContact O-N 3.14Å; S57-F59 PolarHBondContact OG-N 3.49Å
60K81.8Confident92.8Very high72 Ų7263.5 Ų63.531%0.31333%0.334SS..  trans-145.7143-177-168.1170.4-177.4176.80109.4S57 T62 A77 D79S57-K60 PolarHBondContact N-O 2.85Å; S57-K60 VanDerWaalsContact N-O 3.15Å; S57-K60 PolarHBondContact OG-N 3.4Å; S57-K60 PolarHBondContact OG-O 3.4Å; K60-T62 HydrophobicContact CG-CG2 4.44Å; K60-A77 PolarHBondContact NZ-O 2.95Å; K60-D79 IonicContact NZ-OD1 3.32Å; K60-D79 PolarHBondContact NZ-OD1 3.33Å; K60-D79 IonicContact NZ-OD2 2.74Å
61T89.8Confident92.9Very high81 Ų8164.3 Ų64.350%0.49734%0.342SS..EExtended strand (participates in β ladder)trans-112.2129.6166.9-66.20000108.4S55 Q56S55-T61 CarbonylContact O-C 3.58Å; S55-T61 VanDerWaalsContact O-CA 3.26Å; S55-T61 WeakPolarHBondContact O-CA 3.48Å; Q56-T61 HydrophobicContact CG-CG2 3.81Å
62T92.4Very high92.9Very high36 Ų3665.5 Ų65.522%0.22135%0.348CS..EExtended strand (participates in β ladder)trans-114143.517061.50000109.4K54 S55 K60 A77K54-T62 CarbonylContact C-O 3.59Å; K54-T62 VanDerWaalsContact CA-O 3.24Å; K54-T62 WeakPolarHBondContact CA-O 3.37Å; S55-T62 PolarHBondContact N-O 2.91Å; S55-T62 PolarHBondContact O-N 2.89Å; K60-T62 HydrophobicContact CG-CG2 4.44Å; T62-A77 HydrophobicContact CG2-CB 3.81Å
63E95.2Very high92.9Very high91 Ų9170.9 Ų70.943%0.42538%0.376SS..EExtended strand (participates in β ladder)trans-137.1133.7178.8175.1170.6148.800109.3M53 K54 K65M53-E63 WeakPolarHBondContact O-CA 3.13Å; K54-E63 HydrophobicContact CD-CG 4.33Å; K54-E63 VanDerWaalsContact CD-OE2 3.31Å; K54-E63 WeakPolarHBondContact CD-OE2 3.36Å; K54-E63 WeakPolarHBondContact CE-OE2 3.49Å; K54-E63 HydrophobicContact CG-CB 4.21Å; K54-E63 HydrophobicContact CG-CG 4.02Å; K54-E63 IonicContact NZ-OE1 3.02Å; K54-E63 IonicContact NZ-OE2 3.64Å; K54-E63 PolarHBondContact NZ-OE2 2.99Å; E63-K65 WeakPolarHBondContact OE1-CE 3.28Å; E63-K65 IonicContact OE1-NZ 3.41Å
64V96.2Very high92.9Very high20 Ų2071.4 Ų71.412%0.12138%0.378CS..EExtended strand (participates in β ladder)trans-131.7143.5171.5-63.80000109.6C52 M53 F66 F72 E74C52-V64 WeakPolarHBondContact CA-O 3.25Å; M53-V64 HydrophobicContact CB-CG2 3.87Å; M53-V64 PolarHBondContact N-O 2.97Å; M53-V64 PolarHBondContact O-N 2.86Å; V64-F66 HydrophobicContact CG2-CD1 4.06Å; V64-F66 HydrophobicContact CG2-CE1 4.16Å; V64-F72 HydrophobicContact CB-CE2 4.02Å; V64-F72 HydrophobicContact CG1-CE2 4.23Å; V64-F72 HydrophobicContact CG2-CE2 4.47Å; V64-E74 HydrophobicContact CG1-CG 3.87Å
65K96.8Very high92.8Very high121 Ų12172.9 Ų72.953%0.52639%0.392SS..EExtended strand (participates in β ladder)trans-122.2130173.4-63.6-177.4-174.4179.60109L50 I51 C52 E63L50-K65 HydrophobicContact CD2-CB 4.27Å; L50-K65 HydrophobicContact CD2-CD 4.21Å; L50-K65 HydrophobicContact CG-CB 4.39Å; I51-K65 CarbonylContact O-C 3.59Å; I51-K65 VanDerWaalsContact O-CA 3.25Å; I51-K65 WeakPolarHBondContact O-CA 3.34Å; C52-K65 HydrophobicContact CB-CG 4.14Å; E63-K65 WeakPolarHBondContact OE1-CE 3.28Å; E63-K65 IonicContact OE1-NZ 3.41Å
66F97Very high92.8Very high6 Ų671.5 Ų71.53%0.02638%0.382CS..EExtended strand (participates in β ladder)trans-153.9165.3-174.262-89.4000111.4I51 M53 V64 L68 F72 V86I51-F66 HydrophobicContact CB-CD2 4.32Å; I51-F66 HydrophobicContact CB-CE1 4.28Å; I51-F66 HydrophobicContact CB-CE2 3.83Å; I51-F66 HydrophobicContact CB-CZ 3.82Å; I51-F66 HydrophobicContact CD1-CD2 4.37Å; I51-F66 HydrophobicContact CD1-CE2 3.68Å; I51-F66 HydrophobicContact CD1-CZ 4.27Å; I51-F66 HydrophobicContact CG1-CE2 4.37Å; I51-F66 HydrophobicContact CG2-CE1 3.96Å; I51-F66 HydrophobicContact CG2-CE2 3.97Å; I51-F66 HydrophobicContact CG2-CZ 3.46Å; I51-F66 VanDerWaalsContact CG2-CZ 3.46Å; I51-F66 PolarHBondContact N-O 2.85Å; I51-F66 PolarHBondContact O-N 3.43Å; M53-F66 HydrophobicContact CB-CE1 4.13Å; M53-F66 HydrophobicContact CG-CE1 3.76Å; M53-F66 HydrophobicContact CG-CZ 4.04Å; M53-F66 HydrophobicContact SD-CE1 3.4Å; M53-F66 WeakPolarHBondContact SD-CE1 3.48Å; M53-F66 HydrophobicContact SD-CZ 3.39Å; M53-F66 WeakPolarHBondContact SD-CZ 3.48Å; V64-F66 HydrophobicContact CG2-CD1 4.06Å; V64-F66 HydrophobicContact CG2-CE1 4.16Å; F66-L68 HydrophobicContact CE2-CD2 4.24Å; F66-F72 HydrophobicContact CB-CD1 3.51Å; F66-F72 HydrophobicContact CB-CD2 4.41Å; F66-F72 HydrophobicContact CB-CE1 3.46Å; F66-F72 VanDerWaalsContact CB-CE1 3.46Å; F66-F72 HydrophobicContact CB-CE2 4.36Å; F66-F72 HydrophobicContact CB-CG 4.02Å; F66-F72 HydrophobicContact CB-CZ 3.91Å; F66-F72 HydrophobicContact CD1-CE1 4.18Å; F66-F72 AromaticContact CD1-CZ 3.95Å; F66-F72 HydrophobicContact CD1-CZ 3.95Å; F66-F72 HydrophobicContact CD2-CE1 4.42Å; F66-F72 HydrophobicContact CG-CD1 4.33Å; F66-F72 AromaticContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CZ 4.03Å; F66-V86 HydrophobicContact CD1-CG2 4.44Å; F66-V86 HydrophobicContact CD2-CB 3.74Å; F66-V86 HydrophobicContact CD2-CG1 4.38Å; F66-V86 HydrophobicContact CD2-CG2 3.97Å; F66-V86 HydrophobicContact CE1-CG2 4.21Å; F66-V86 HydrophobicContact CE2-CB 3.4Å; F66-V86 VanDerWaalsContact CE2-CB 3.4Å; F66-V86 HydrophobicContact CE2-CG1 3.55Å; F66-V86 HydrophobicContact CE2-CG2 3.72Å; F66-V86 HydrophobicContact CG-CG2 4.34Å; F66-V86 HydrophobicContact CZ-CB 3.97Å; F66-V86 HydrophobicContact CZ-CG1 3.89Å; F66-V86 HydrophobicContact CZ-CG2 3.85Å
67K97.1Very high92.7Very high95 Ų9570.7 Ų70.741%0.41339%0.388SS..  trans-107.3149.6166.2-68.6179.3178.5178.70109.2L50 N69 E70L50-K67 HydrophobicContact CD1-CG 4.09Å; K67-N69 PolarHBondContact O-N 2.78Å; K67-E70 HydrophobicContact CB-CB 4.18Å; K67-E70 HydrophobicContact CB-CG 4.1Å; K67-E70 VanDerWaalsContact CD-OE1 3.26Å; K67-E70 WeakPolarHBondContact CD-OE1 3.25Å; K67-E70 PolarHBondContact O-N 2.99Å
68L96.6Very high92.9Very high48 Ų4871.4 Ų71.425%0.25139%0.389SS..THydrogen-bonded Turntrans-61.9139.9177.2-66.8175.2000110.4I51 F66 E70 V86 L88 L93I51-L68 HydrophobicContact CD1-CD1 4.19Å; I51-L68 HydrophobicContact CD1-CD2 3.63Å; I51-L68 HydrophobicContact CD1-CG 3.55Å; F66-L68 HydrophobicContact CE2-CD2 4.24Å; L68-E70 PolarHBondContact O-N 3.08Å; L68-V86 CarbonylContact C-O 3.48Å; L68-V86 VanDerWaalsContact CA-O 3.31Å; L68-V86 WeakPolarHBondContact CA-O 3.1Å; L68-V86 HydrophobicContact CD2-CG1 4.03Å; L68-L88 HydrophobicContact CD1-CB 4.07Å; L68-L93 HydrophobicContact CD2-CD1 3.84Å
69N97.4Very high93.3Very high111 Ų11170.9 Ų70.959%0.59437%0.37SS*.THydrogen-bonded Turntrans63.99.5178.8-46.2-59.5000115K67 V86 S87K67-N69 PolarHBondContact O-N 2.78Å; N69-V86 PolarHBondContact N-O 3.16Å; N69-S87 WeakPolarHBondContact OD1-CB 3.25Å
70E97.9Very high94.2Very high100 Ų10064.9 Ų64.947%0.46734%0.343SS..  trans-105.6125.4174.9-68.6-176-153.900110.3K67 L68K67-E70 HydrophobicContact CB-CB 4.18Å; K67-E70 HydrophobicContact CB-CG 4.1Å; K67-E70 VanDerWaalsContact CD-OE1 3.26Å; K67-E70 WeakPolarHBondContact CD-OE1 3.25Å; K67-E70 PolarHBondContact O-N 2.99Å; L68-E70 PolarHBondContact O-N 3.08Å
71P97.8Very high94.9Very high69 Ų6969.9 Ų69.945%0.44837%0.365SS..  trans-70.4138.1176.5-15.527.8000112.9R83 S84 V85P71-R83 HydrophobicContact CB-CG 4.46Å; P71-R83 PolarHBondContact O-NH2 3.32Å; P71-R83 VanDerWaalsContact O-NH2 3.16Å; P71-S84 CarbonylContact C-O 3.52Å; P71-S84 VanDerWaalsContact CA-O 3.28Å; P71-S84 WeakPolarHBondContact CA-O 3.4Å; P71-V85 HydrophobicContact CB-CG2 3.71Å; P71-V85 HydrophobicContact CG-CG2 3.75Å
72F97.9Very high95.3Very high29 Ų2966.3 Ų66.313%0.12734%0.343CS..EExtended strand (participates in β ladder)trans-138.1161.5178.565.3-80.1000111.6V64 F66 E74 S84 V86V64-F72 HydrophobicContact CB-CE2 4.02Å; V64-F72 HydrophobicContact CG1-CE2 4.23Å; V64-F72 HydrophobicContact CG2-CE2 4.47Å; F66-F72 HydrophobicContact CB-CD1 3.51Å; F66-F72 HydrophobicContact CB-CD2 4.41Å; F66-F72 HydrophobicContact CB-CE1 3.46Å; F66-F72 VanDerWaalsContact CB-CE1 3.46Å; F66-F72 HydrophobicContact CB-CE2 4.36Å; F66-F72 HydrophobicContact CB-CG 4.02Å; F66-F72 HydrophobicContact CB-CZ 3.91Å; F66-F72 HydrophobicContact CD1-CE1 4.18Å; F66-F72 AromaticContact CD1-CZ 3.95Å; F66-F72 HydrophobicContact CD1-CZ 3.95Å; F66-F72 HydrophobicContact CD2-CE1 4.42Å; F66-F72 HydrophobicContact CG-CD1 4.33Å; F66-F72 AromaticContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CZ 4.03Å; F72-E74 HydrophobicContact CD2-CB 4.23Å; F72-E74 HydrophobicContact CE2-CB 3.8Å; F72-E74 HydrophobicContact CE2-CG 4.44Å; F72-S84 VanDerWaalsContact CD1-O 3.25Å; F72-S84 WeakPolarHBondContact CD1-O 3.42Å; F72-S84 PolarHBondContact N-O 2.81Å; F72-S84 PolarHBondContact O-N 3.32Å; F72-V86 HydrophobicContact CE1-CG2 4.03Å; F72-V86 HydrophobicContact CZ-CG2 4.26Å
73D97.4Very high95.5Very high125 Ų12570.4 Ų70.467%0.66835%0.354SS*.EExtended strand (participates in β ladder)trans-85.8128.6174.6-59.6-31.3000109.5R83D73-R83 WeakPolarHBondContact OD1-CD 3.21Å; D73-R83 IonicContact OD1-CZ 3.68Å; D73-R83 IonicContact OD1-NE 3.83Å; D73-R83 IonicContact OD1-NH1 2.66Å; D73-R83 PolarHBondContact OD1-NH1 2.79Å; D73-R83 IonicContact OD2-NH1 2.66Å
74E96.2Very high95.7Very high20 Ų2066 Ų669%0.09333%0.334CS..EExtended strand (participates in β ladder)trans-125.7127.6-178.6173.4175.2-160.100109.6V64 F72 T76 T82 S84 Q95 Q97V64-E74 HydrophobicContact CG1-CG 3.87Å; F72-E74 HydrophobicContact CD2-CB 4.23Å; F72-E74 HydrophobicContact CE2-CB 3.8Å; F72-E74 HydrophobicContact CE2-CG 4.44Å; E74-T76 HydrophobicContact CG-CG2 4.17Å; E74-T82 WeakPolarHBondContact CB-OG1 3.41Å; E74-T82 PolarHBondContact N-O 2.66Å; E74-T82 PolarHBondContact O-N 2.84Å; E74-T82 PolarHBondContact O-OG1 3.16Å; E74-S84 VanDerWaalsContact OE2-CB 3.24Å; E74-S84 WeakPolarHBondContact OE2-CB 3.44Å; E74-S84 PolarHBondContact OE2-OG 2.97Å; E74-Q95 PolarHBondContact OE1-NE2 3.3Å; E74-Q95 PolarHBondContact OE2-NE2 2.75Å; E74-Q97 PolarHBondContact OE1-NE2 3.38Å; E74-Q97 PolarHBondContact OE2-NE2 2.91Å
75T94.8Very high95.8Very high88 Ų8867.2 Ų67.254%0.5434%0.341SS..EExtended strand (participates in β ladder)trans-96113.5163.7-58.80000108.2R80T75-R80 WeakPolarHBondContact CA-O 3.48Å
76T92.6Very high95.9Very high7 Ų761.5 Ų61.54%0.04332%0.316CS..  trans-76.9168.4-174.864.70000111.7E74 D78 D79 R80 T82E74-T76 HydrophobicContact CG-CG2 4.17Å; T76-D78 WeakPolarHBondContact CB-OD1 3.33Å; T76-D78 PolarHBondContact O-N 2.92Å; T76-D78 PolarHBondContact OG1-OD1 2.94Å; T76-D79 PolarHBondContact O-N 3.27Å; T76-R80 HydrophobicContact CG2-CB 4.5Å; T76-R80 PolarHBondContact N-O 2.58Å; T76-R80 WeakPolarHBondContact OG1-CB 3.44Å; T76-R80 PolarHBondContact OG1-N 2.84Å; T76-R80 VanDerWaalsContact OG1-N 3.15Å; T76-R80 PolarHBondContact OG1-O 2.89Å; T76-T82 HydrophobicContact CG2-CG2 3.84Å
77A89.2Confident95.9Very high58 Ų5862.4 Ų62.448%0.47932%0.323SS..THydrogen-bonded Turntrans-60-29.4179.700000113.4K60 T62 D79K60-A77 PolarHBondContact NZ-O 2.95Å; T62-A77 HydrophobicContact CG2-CB 3.81Å; A77-D79 VanDerWaalsContact C-N 3.3Å
78D90.1Very high95.9Very high44 Ų4460.7 Ų60.724%0.23532%0.318CS..THydrogen-bonded Turntrans-9118.4174.562.5-42.4000113.8V26 T76 R80V26-D78 HydrophobicContact CG2-CB 3.91Å; V26-D78 WeakPolarHBondContact CG2-OD2 3.46Å; T76-D78 WeakPolarHBondContact CB-OD1 3.33Å; T76-D78 PolarHBondContact O-N 2.92Å; T76-D78 PolarHBondContact OG1-OD1 2.94Å; D78-R80 VanDerWaalsContact C-N 3.26Å; D78-R80 PolarHBondContact O-N 3.01Å; D78-R80 IonicContact OD1-CZ 3.78Å; D78-R80 IonicContact OD1-NE 3.83Å; D78-R80 PolarHBondContact OD1-NE 3.23Å; D78-R80 IonicContact OD1-NH2 2.79Å; D78-R80 PolarHBondContact OD1-NH2 3.05Å; D78-R80 IonicContact OD2-CZ 3.8Å; D78-R80 IonicContact OD2-NE 3.99Å; D78-R80 PolarHBondContact OD2-NE 2.85Å; D78-R80 IonicContact OD2-NH2 3.76Å; D78-R80 PolarHBondContact OD2-NH2 2.94Å
79D90.8Very high95.8Very high110 Ų11062.2 Ų62.259%0.58833%0.327SS*.  trans64.817.8172-57.5-45.3000115.7K60 T76 A77K60-D79 IonicContact NZ-OD1 3.32Å; K60-D79 PolarHBondContact NZ-OD1 3.33Å; K60-D79 IonicContact NZ-OD2 2.74Å; T76-D79 PolarHBondContact O-N 3.27Å; A77-D79 VanDerWaalsContact C-N 3.3Å
80R93.8Very high95.5Very high31 Ų3163.8 Ų63.812%0.11734%0.335CS..  trans-71.4135167.3-65.8178.4-74.1115.713.6109.5T75 T76 D78 T82 W99T75-R80 WeakPolarHBondContact CA-O 3.48Å; T76-R80 HydrophobicContact CG2-CB 4.5Å; T76-R80 PolarHBondContact N-O 2.58Å; T76-R80 WeakPolarHBondContact OG1-CB 3.44Å; T76-R80 PolarHBondContact OG1-N 2.84Å; T76-R80 VanDerWaalsContact OG1-N 3.15Å; T76-R80 PolarHBondContact OG1-O 2.89Å; D78-R80 VanDerWaalsContact C-N 3.26Å; D78-R80 PolarHBondContact O-N 3.01Å; D78-R80 IonicContact OD1-CZ 3.78Å; D78-R80 IonicContact OD1-NE 3.83Å; D78-R80 PolarHBondContact OD1-NE 3.23Å; D78-R80 IonicContact OD1-NH2 2.79Å; D78-R80 PolarHBondContact OD1-NH2 3.05Å; D78-R80 IonicContact OD2-CZ 3.8Å; D78-R80 IonicContact OD2-NE 3.99Å; D78-R80 PolarHBondContact OD2-NE 2.85Å; D78-R80 IonicContact OD2-NH2 3.76Å; D78-R80 PolarHBondContact OD2-NH2 2.94Å; R80-T82 HydrophobicContact CB-CG2 3.91Å; R80-W99 VanDerWaalsContact NH1-CZ3 3.25Å
81K96.1Very high95.3Very high178 Ų17860.6 Ų60.677%0.77433%0.329SS*.EExtended strand (participates in β ladder)trans-89.1114167-63.8-177.8-178.7-178.80108W99K81-W99 WeakPolarHBondContact O-CB 2.96Å
82T97.4Very high95.2Very high6 Ų660.2 Ų60.24%0.03732%0.32CS..EExtended strand (participates in β ladder)trans-123.5151-172.961.70000110.3E74 T76 R80 S84 Q97 S98 W99E74-T82 WeakPolarHBondContact CB-OG1 3.41Å; E74-T82 PolarHBondContact N-O 2.66Å; E74-T82 PolarHBondContact O-N 2.84Å; E74-T82 PolarHBondContact O-OG1 3.16Å; T76-T82 HydrophobicContact CG2-CG2 3.84Å; R80-T82 HydrophobicContact CB-CG2 3.91Å; T82-S84 PolarHBondContact OG1-OG 3.49Å; T82-Q97 HydrophobicContact CG2-CB 4.23Å; T82-S98 CarbonylContact C-O 3.56Å; T82-S98 WeakPolarHBondContact CA-O 3.31Å; T82-W99 HydrophobicContact CG2-CB 4.09Å; T82-W99 HydrophobicContact CG2-CD2 4.36Å; T82-W99 HydrophobicContact CG2-CE3 4.11Å; T82-W99 HydrophobicContact CG2-CG 4.37Å
83R98.1Very high95.2Very high121 Ų12158.8 Ų58.846%0.45731%0.314SS..EExtended strand (participates in β ladder)trans-93.7117.9160.9-169.371.8172.8163.94.4107P71 D73 S98P71-R83 HydrophobicContact CB-CG 4.46Å; P71-R83 PolarHBondContact O-NH2 3.32Å; P71-R83 VanDerWaalsContact O-NH2 3.16Å; D73-R83 WeakPolarHBondContact OD1-CD 3.21Å; D73-R83 IonicContact OD1-CZ 3.68Å; D73-R83 IonicContact OD1-NE 3.83Å; D73-R83 IonicContact OD1-NH1 2.66Å; D73-R83 PolarHBondContact OD1-NH1 2.79Å; D73-R83 IonicContact OD2-NH1 2.66Å; R83-S98 PolarHBondContact N-O 2.96Å; R83-S98 PolarHBondContact O-N 3.33Å
84S98.3Very high95.2Very high0 Ų054 Ų540%029%0.288CS..EExtended strand (participates in β ladder)trans-116.2146.4-173.8-68.40000112.1P71 F72 E74 T82 K96P71-S84 CarbonylContact C-O 3.52Å; P71-S84 VanDerWaalsContact CA-O 3.28Å; P71-S84 WeakPolarHBondContact CA-O 3.4Å; F72-S84 VanDerWaalsContact CD1-O 3.25Å; F72-S84 WeakPolarHBondContact CD1-O 3.42Å; F72-S84 PolarHBondContact N-O 2.81Å; F72-S84 PolarHBondContact O-N 3.32Å; E74-S84 VanDerWaalsContact OE2-CB 3.24Å; E74-S84 WeakPolarHBondContact OE2-CB 3.44Å; E74-S84 PolarHBondContact OE2-OG 2.97Å; T82-S84 PolarHBondContact OG1-OG 3.49Å; S84-K96 CarbonylContact C-O 3.59Å; S84-K96 WeakPolarHBondContact CA-O 3.24Å
85V98.4Very high95.3Very high45 Ų4553.2 Ų53.227%0.27329%0.285SS..EExtended strand (participates in β ladder)trans-132.8133171.3-175.50000107.8P71 Q95 K96P71-V85 HydrophobicContact CB-CG2 3.71Å; P71-V85 HydrophobicContact CG-CG2 3.75Å; V85-Q95 WeakPolarHBondContact O-CA 3.41Å; V85-K96 PolarHBondContact N-O 3.07Å; V85-K96 PolarHBondContact O-N 3.41Å
86V98.3Very high95.5Very high0 Ų053.4 Ų53.40%028%0.278CS..EExtended strand (participates in β ladder)trans-114.1123.7173.9-176.40000109.1F66 L68 N69 F72 L93 I94 Q95F66-V86 HydrophobicContact CD1-CG2 4.44Å; F66-V86 HydrophobicContact CD2-CB 3.74Å; F66-V86 HydrophobicContact CD2-CG1 4.38Å; F66-V86 HydrophobicContact CD2-CG2 3.97Å; F66-V86 HydrophobicContact CE1-CG2 4.21Å; F66-V86 HydrophobicContact CE2-CB 3.4Å; F66-V86 VanDerWaalsContact CE2-CB 3.4Å; F66-V86 HydrophobicContact CE2-CG1 3.55Å; F66-V86 HydrophobicContact CE2-CG2 3.72Å; F66-V86 HydrophobicContact CG-CG2 4.34Å; F66-V86 HydrophobicContact CZ-CB 3.97Å; F66-V86 HydrophobicContact CZ-CG1 3.89Å; F66-V86 HydrophobicContact CZ-CG2 3.85Å; L68-V86 CarbonylContact C-O 3.48Å; L68-V86 VanDerWaalsContact CA-O 3.31Å; L68-V86 WeakPolarHBondContact CA-O 3.1Å; L68-V86 HydrophobicContact CD2-CG1 4.03Å; N69-V86 PolarHBondContact N-O 3.16Å; F72-V86 HydrophobicContact CE1-CG2 4.03Å; F72-V86 HydrophobicContact CZ-CG2 4.26Å; V86-L93 HydrophobicContact CG1-CD1 3.51Å; V86-L93 HydrophobicContact CG1-CD2 4.18Å; V86-L93 HydrophobicContact CG1-CG 3.63Å; V86-I94 CarbonylContact C-O 3.49Å; V86-I94 VanDerWaalsContact CA-O 3.27Å; V86-I94 WeakPolarHBondContact CA-O 3.24Å; V86-Q95 HydrophobicContact CG2-CB 3.95Å; V86-Q95 HydrophobicContact CG2-CG 3.89Å
87S97.7Very high95.8Very high26 Ų2653.4 Ų53.418%0.18228%0.277CS..EExtended strand (participates in β ladder)trans-118.9160.9175.361.10000111N69 L93 I94N69-S87 WeakPolarHBondContact OD1-CB 3.25Å; S87-L93 CarbonylContact O-C 3.56Å; S87-L93 WeakPolarHBondContact O-CA 3.3Å; S87-I94 PolarHBondContact N-O 2.94Å; S87-I94 PolarHBondContact O-N 3.31Å
88L96.6Very high96.2Very high58 Ų5852.9 Ų52.930%0.30427%0.27SS..EExtended strand (participates in β ladder)trans-114.1110.1171.8-174.474.7000107.8F5 L68 K92 L93F5-L88 HydrophobicContact CE2-CD1 4.02Å; L68-L88 HydrophobicContact CD1-CB 4.07Å; L88-K92 CarbonylContact C-O 3.59Å; L88-K92 WeakPolarHBondContact CA-O 3.33Å; L88-L93 HydrophobicContact CD1-CD1 4.32Å
89D94.6Very high96.6Very high81 Ų8151.9 Ų51.943%0.43326%0.263SS..EExtended strand (participates in β ladder)trans-126.1127.4-179.7-178.239.6000110.3G91 K92 I94D89-G91 PolarHBondContact O-N 3.28Å; D89-K92 PolarHBondContact N-O 2.85Å; D89-K92 WeakPolarHBondContact O-CA 3.26Å; D89-K92 WeakPolarHBondContact O-CB 3.45Å; D89-K92 PolarHBondContact O-N 2.82Å; D89-I94 HydrophobicContact CB-CD1 3.82Å
90N92.1Very high96.7Very high144 Ų14454 Ų5477%0.7727%0.274SS*.THydrogen-bonded Turntrans47.937.3179.3-62.5-51.7000114.5K92N90-K92 VanDerWaalsContact C-N 3.28Å; N90-K92 PolarHBondContact O-N 3.17Å
91G92.7Very high96.8Very high33 Ų3356.8 Ų56.834%0.3431%0.313SS..THydrogen-bonded Turntrans80.31.1-178.800000115.1Q4 F5 D89Q4-G91 PolarHBondContact NE2-O 2.89Å; F5-G91 WeakPolarHBondContact CZ-O 3.41Å; D89-G91 PolarHBondContact O-N 3.28Å
92K96.8Very high96.8Very high60 Ų6053.1 Ų53.126%0.26130%0.297SS..EExtended strand (participates in β ladder)trans-100.5136.7175.2-50.3-166.3-170.8-152.10110.9L88 D89 N90 I94 R108 E109L88-K92 CarbonylContact C-O 3.59Å; L88-K92 WeakPolarHBondContact CA-O 3.33Å; D89-K92 PolarHBondContact N-O 2.85Å; D89-K92 WeakPolarHBondContact O-CA 3.26Å; D89-K92 WeakPolarHBondContact O-CB 3.45Å; D89-K92 PolarHBondContact O-N 2.82Å; N90-K92 VanDerWaalsContact C-N 3.28Å; N90-K92 PolarHBondContact O-N 3.17Å; K92-I94 HydrophobicContact CB-CG1 4.42Å; K92-R108 CarbonylContact C-O 3.53Å; K92-R108 VanDerWaalsContact CA-O 3.31Å; K92-R108 WeakPolarHBondContact CA-O 3.44Å; K92-E109 HydrophobicContact CD-CB 4.37Å; K92-E109 WeakPolarHBondContact CE-OE2 3.36Å; K92-E109 HydrophobicContact CG-CB 4.08Å; K92-E109 IonicContact NZ-OE1 3.79Å; K92-E109 IonicContact NZ-OE2 2.75Å; K92-E109 PolarHBondContact NZ-OE2 3.34Å
93L97.5Very high96.8Very high0 Ų057 Ų570%032%0.315CS..EExtended strand (participates in β ladder)trans-88.8111.6172-167.174.4000108.4V2 F5 M43 M53 L68 V86 S87 L88 E107 R108V2-L93 HydrophobicContact CG2-CD1 4.41Å; F5-L93 HydrophobicContact CD2-CB 4.44Å; F5-L93 HydrophobicContact CE1-CB 4.45Å; F5-L93 HydrophobicContact CE2-CB 3.96Å; F5-L93 HydrophobicContact CZ-CB 3.98Å; M43-L93 HydrophobicContact SD-CD2 4.18Å; M53-L93 HydrophobicContact SD-CD2 4.04Å; L68-L93 HydrophobicContact CD2-CD1 3.84Å; V86-L93 HydrophobicContact CG1-CD1 3.51Å; V86-L93 HydrophobicContact CG1-CD2 4.18Å; V86-L93 HydrophobicContact CG1-CG 3.63Å; S87-L93 CarbonylContact O-C 3.56Å; S87-L93 WeakPolarHBondContact O-CA 3.3Å; L88-L93 HydrophobicContact CD1-CD1 4.32Å; L93-E107 CarbonylContact O-C 3.6Å; L93-R108 HydrophobicContact CB-CB 4.27Å; L93-R108 PolarHBondContact N-O 3.02Å; L93-R108 PolarHBondContact O-N 3.41Å
94I98.3Very high96.8Very high25 Ų2551.2 Ų51.213%0.12829%0.293CS..EExtended strand (participates in β ladder)trans-105.5114.7-176-53.7179.9000108.2V86 S87 D89 K92 K96 E107V86-I94 CarbonylContact C-O 3.49Å; V86-I94 VanDerWaalsContact CA-O 3.27Å; V86-I94 WeakPolarHBondContact CA-O 3.24Å; S87-I94 PolarHBondContact N-O 2.94Å; S87-I94 PolarHBondContact O-N 3.31Å; D89-I94 HydrophobicContact CB-CD1 3.82Å; K92-I94 HydrophobicContact CB-CG1 4.42Å; I94-K96 HydrophobicContact CG2-CG 4.3Å; I94-E107 HydrophobicContact CG1-CG 4.42Å
95Q98.3Very high96.8Very high3 Ų352.8 Ų52.81%0.01430%0.302CS..EExtended strand (participates in β ladder)trans-104.1114.6173.5176.9178.99.900109E74 V85 V86 Q97 N105 I106E74-Q95 PolarHBondContact OE1-NE2 3.3Å; E74-Q95 PolarHBondContact OE2-NE2 2.75Å; V85-Q95 WeakPolarHBondContact O-CA 3.41Å; V86-Q95 HydrophobicContact CG2-CB 3.95Å; V86-Q95 HydrophobicContact CG2-CG 3.89Å; Q95-Q97 HydrophobicContact CG-CG 4.19Å; Q95-N105 CarbonylContact O-C 3.57Å; Q95-N105 WeakPolarHBondContact O-CA 3.44Å; Q95-I106 HydrophobicContact CB-CB 4.29Å; Q95-I106 PolarHBondContact N-O 3.14Å; Q95-I106 PolarHBondContact O-N 3.15Å
96K98.3Very high96.8Very high91 Ų9151.5 Ų51.540%0.39629%0.293SS..EExtended strand (participates in β ladder)trans-97.5130.2171.6-50-151.4171.5-176.20109.1S84 V85 I94 N105S84-K96 CarbonylContact C-O 3.59Å; S84-K96 WeakPolarHBondContact CA-O 3.24Å; V85-K96 PolarHBondContact N-O 3.07Å; V85-K96 PolarHBondContact O-N 3.41Å; I94-K96 HydrophobicContact CG2-CG 4.3Å; K96-N105 WeakPolarHBondContact CB-OD1 3.5Å; K96-N105 WeakPolarHBondContact CD-OD1 3.47Å; K96-N105 WeakPolarHBondContact CG-OD1 3.37Å
97Q98.4Very high96.8Very high7 Ų754.1 Ų54.13%0.03331%0.305CS..EExtended strand (participates in β ladder)trans-120.7128.4174.8-49-177-4100109.5E74 T82 Q95 E103 T104E74-Q97 PolarHBondContact OE1-NE2 3.38Å; E74-Q97 PolarHBondContact OE2-NE2 2.91Å; T82-Q97 HydrophobicContact CG2-CB 4.23Å; Q95-Q97 HydrophobicContact CG-CG 4.19Å; Q97-E103 WeakPolarHBondContact O-CA 3.31Å; Q97-T104 HydrophobicContact CB-CG2 3.96Å; Q97-T104 HydrophobicContact CG-CG2 4.32Å; Q97-T104 PolarHBondContact N-O 3.3Å; Q97-T104 PolarHBondContact O-N 2.93Å
98S97.9Very high96.8Very high47 Ų4754 Ų5433%0.32930%0.3SS..EExtended strand (participates in β ladder)trans-122.7134.9-179.6-49.90000111.5T82 R83 K102T82-S98 CarbonylContact C-O 3.56Å; T82-S98 WeakPolarHBondContact CA-O 3.31Å; R83-S98 PolarHBondContact N-O 2.96Å; R83-S98 PolarHBondContact O-N 3.33Å; S98-K102 VanDerWaalsContact CA-O 3.3Å; S98-K102 WeakPolarHBondContact CA-O 3.35Å
99W97.3Very high96.8Very high23 Ų2353.1 Ų53.19%0.08730%0.295CS..EExtended strand (participates in β ladder)trans-156.4142.2176.772.2104.1000110.3L24 R80 K81 T82 G101 K102 T104 M121L24-W99 HydrophobicContact CD2-CH2 3.48Å; L24-W99 VanDerWaalsContact CD2-CH2 3.48Å; L24-W99 HydrophobicContact CD2-CZ2 3.96Å; L24-W99 HydrophobicContact CD2-CZ3 4.47Å; R80-W99 VanDerWaalsContact NH1-CZ3 3.25Å; K81-W99 WeakPolarHBondContact O-CB 2.96Å; T82-W99 HydrophobicContact CG2-CB 4.09Å; T82-W99 HydrophobicContact CG2-CD2 4.36Å; T82-W99 HydrophobicContact CG2-CE3 4.11Å; T82-W99 HydrophobicContact CG2-CG 4.37Å; W99-G101 PolarHBondContact O-N 3.32Å; W99-K102 HydrophobicContact CD2-CB 4.18Å; W99-K102 HydrophobicContact CE3-CB 4.39Å; W99-K102 HydrophobicContact CH2-CB 4.1Å; W99-K102 HydrophobicContact CZ2-CB 3.91Å; W99-K102 HydrophobicContact CZ2-CD 3.98Å; W99-K102 HydrophobicContact CZ3-CB 4.33Å; W99-K102 PolarHBondContact N-O 3.03Å; W99-K102 WeakPolarHBondContact O-CA 3.5Å; W99-K102 WeakPolarHBondContact O-CB 3.09Å; W99-K102 PolarHBondContact O-N 3.43Å; W99-T104 HydrophobicContact CH2-CG2 4.06Å; W99-T104 HydrophobicContact CZ3-CG2 3.73Å; W99-M121 HydrophobicContact CH2-CE 4.1Å; W99-M121 HydrophobicContact CH2-SD 3.96Å; W99-M121 HydrophobicContact CZ2-CE 4.31Å
100D94.9Very high97Very high154 Ų15451.6 Ų51.682%0.82429%0.286SS*.THydrogen-bonded Turntrans46.438.5173-55.1-29.5000114.9K102D100-K102 PolarHBondContact O-N 3.34Å
101G95Very high97.1Very high91 Ų9147.2 Ų47.294%0.93827%0.267SS*.THydrogen-bonded Turntrans74.55.7-177.400000115.6W99W99-G101 PolarHBondContact O-N 3.32Å
102K96.2Very high97.1Very high100 Ų10052.9 Ų52.944%0.43529%0.289SS..EExtended strand (participates in β ladder)trans-102154.8174.4-61.6178.7-178.5179.20111.1S98 W99 D100 M121S98-K102 VanDerWaalsContact CA-O 3.3Å; S98-K102 WeakPolarHBondContact CA-O 3.35Å; W99-K102 HydrophobicContact CD2-CB 4.18Å; W99-K102 HydrophobicContact CE3-CB 4.39Å; W99-K102 HydrophobicContact CH2-CB 4.1Å; W99-K102 HydrophobicContact CZ2-CB 3.91Å; W99-K102 HydrophobicContact CZ2-CD 3.98Å; W99-K102 HydrophobicContact CZ3-CB 4.33Å; W99-K102 PolarHBondContact N-O 3.03Å; W99-K102 WeakPolarHBondContact O-CA 3.5Å; W99-K102 WeakPolarHBondContact O-CB 3.09Å; W99-K102 PolarHBondContact O-N 3.43Å; D100-K102 PolarHBondContact O-N 3.34Å; K102-M121 HydrophobicContact CB-CE 4.28Å; K102-M121 HydrophobicContact CD-CE 4.17Å; K102-M121 HydrophobicContact CG-CE 4.5Å
103E97.3Very high97Very high88 Ų8852.5 Ų52.541%0.41130%0.303SS..EExtended strand (participates in β ladder)trans-136.1140.3174.1-174.2-179.3106.600110.3Q97 N105Q97-E103 WeakPolarHBondContact O-CA 3.31Å; E103-N105 PolarHBondContact OE1-ND2 2.76Å
104T98.2Very high97Very high0 Ų056.9 Ų56.90%032%0.322CS..EExtended strand (participates in β ladder)trans-128.9148.2166-170.80000109.9Y20 L24 Q97 W99 I120Y20-T104 WeakPolarHBondContact CE2-OG1 3.26Å; Y20-T104 PolarHBondContact OH-OG1 3.04Å; Y20-T104 VanDerWaalsContact OH-OG1 3.08Å; L24-T104 HydrophobicContact CD2-CG2 4.01Å; Q97-T104 HydrophobicContact CB-CG2 3.96Å; Q97-T104 HydrophobicContact CG-CG2 4.32Å; Q97-T104 PolarHBondContact N-O 3.3Å; Q97-T104 PolarHBondContact O-N 2.93Å; W99-T104 HydrophobicContact CH2-CG2 4.06Å; W99-T104 HydrophobicContact CZ3-CG2 3.73Å; T104-I120 WeakPolarHBondContact CA-O 3.34Å; T104-I120 PolarHBondContact OG1-O 3.15Å
105N97.8Very high97Very high33 Ų3355.7 Ų55.718%0.17632%0.316CS..EExtended strand (participates in β ladder)trans-118.3134.4-179.1-70.1-56.6000110.3Q95 K96 E103 I120Q95-N105 CarbonylContact O-C 3.57Å; Q95-N105 WeakPolarHBondContact O-CA 3.44Å; K96-N105 WeakPolarHBondContact CB-OD1 3.5Å; K96-N105 WeakPolarHBondContact CD-OD1 3.47Å; K96-N105 WeakPolarHBondContact CG-OD1 3.37Å; E103-N105 PolarHBondContact OE1-ND2 2.76Å; N105-I120 HydrophobicContact CB-CB 4.45Å; N105-I120 PolarHBondContact N-O 2.89Å; N105-I120 PolarHBondContact O-N 2.96Å
106I98.1Very high97Very high17 Ų1756.8 Ų56.89%0.08732%0.322CS..EExtended strand (participates in β ladder)trans-121.2109174-53.1171.4000108.1Q95 R108 K118Q95-I106 HydrophobicContact CB-CB 4.29Å; Q95-I106 PolarHBondContact N-O 3.14Å; Q95-I106 PolarHBondContact O-N 3.15Å; I106-R108 HydrophobicContact CG2-CG 4.43Å; I106-K118 CarbonylContact C-O 3.58Å; I106-K118 WeakPolarHBondContact CA-O 3.48Å
107E98.1Very high97Very high56 Ų5652.6 Ų52.626%0.26231%0.305SS..EExtended strand (participates in β ladder)trans-97.7130.6177.1-60.6-179.9-17200109.6L93 I94 A117 K118 I120L93-E107 CarbonylContact O-C 3.6Å; I94-E107 HydrophobicContact CG1-CG 4.42Å; E107-A117 CarbonylContact O-C 3.55Å; E107-A117 VanDerWaalsContact O-CA 3.26Å; E107-A117 WeakPolarHBondContact O-CA 3.45Å; E107-K118 HydrophobicContact CB-CB 4.43Å; E107-K118 PolarHBondContact N-O 3Å; E107-K118 PolarHBondContact O-N 2.99Å; E107-I120 HydrophobicContact CG-CD1 4.41Å
108R98.1Very high97Very high22 Ų2255.3 Ų55.38%0.08332%0.317CS..EExtended strand (participates in β ladder)trans-120.2129.5174.5-57177.5-177.380.4-4.6109.7F5 M53 K92 L93 I106 L115 V116 A117F5-R108 HydrophobicContact CE1-CB 4.05Å; F5-R108 WeakPolarHBondContact CE1-O 3.33Å; F5-R108 VanDerWaalsContact CZ-O 3.27Å; F5-R108 WeakPolarHBondContact CZ-O 3.41Å; M53-R108 VanDerWaalsContact CE-CZ 3.42Å; K92-R108 CarbonylContact C-O 3.53Å; K92-R108 VanDerWaalsContact CA-O 3.31Å; K92-R108 WeakPolarHBondContact CA-O 3.44Å; L93-R108 HydrophobicContact CB-CB 4.27Å; L93-R108 PolarHBondContact N-O 3.02Å; L93-R108 PolarHBondContact O-N 3.41Å; I106-R108 HydrophobicContact CG2-CG 4.43Å; R108-L115 HydrophobicContact CB-CD2 4.42Å; R108-L115 HydrophobicContact CG-CD2 4.46Å; R108-V116 WeakPolarHBondContact CA-O 3.47Å; R108-A117 HydrophobicContact CG-CB 4.02Å
109E97.6Very high97Very high41 Ų4153.5 Ų53.519%0.19230%0.304CS..EExtended strand (participates in β ladder)trans-133151.4176.165.7-167.5152.500110.5K92 L115 V116 K118K92-E109 HydrophobicContact CD-CB 4.37Å; K92-E109 WeakPolarHBondContact CE-OE2 3.36Å; K92-E109 HydrophobicContact CG-CB 4.08Å; K92-E109 IonicContact NZ-OE1 3.79Å; K92-E109 IonicContact NZ-OE2 2.75Å; K92-E109 PolarHBondContact NZ-OE2 3.34Å; E109-L115 WeakPolarHBondContact O-CA 3.42Å; E109-V116 HydrophobicContact CG-CB 4.2Å; E109-V116 PolarHBondContact N-O 2.75Å; E109-V116 PolarHBondContact O-N 2.73Å; E109-K118 IonicContact OE1-NZ 2.81Å; E109-K118 PolarHBondContact OE1-NZ 3.39Å
110I97.4Very high97.1Very high49 Ų4954.3 Ų54.325%0.25131%0.309SS..EExtended strand (participates in β ladder)trans-95.4116.9169.4-56.3-54.5000107.7Q4 F5 W9 K114 L115Q4-I110 HydrophobicContact CB-CG1 4.37Å; Q4-I110 HydrophobicContact CG-CG1 3.89Å; F5-I110 HydrophobicContact CD1-CD1 3.68Å; F5-I110 HydrophobicContact CD1-CG1 3.92Å; F5-I110 HydrophobicContact CE1-CD1 3.9Å; F5-I110 HydrophobicContact CE1-CG1 3.85Å; F5-I110 HydrophobicContact CZ-CG1 4.46Å; W9-I110 HydrophobicContact CH2-CD1 3.56Å; W9-I110 HydrophobicContact CZ2-CD1 3.71Å; W9-I110 HydrophobicContact CZ3-CD1 4.25Å; I110-K114 CarbonylContact C-O 3.55Å; I110-K114 VanDerWaalsContact CA-O 3.29Å; I110-K114 WeakPolarHBondContact CA-O 3.5Å; I110-L115 HydrophobicContact CD1-CB 3.71Å; I110-L115 HydrophobicContact CD1-CD1 4.23Å; I110-L115 HydrophobicContact CD1-CG 4Å
111S94.6Very high97.2Very high51 Ų5148.3 Ų48.336%0.35728%0.277SS..EExtended strand (participates in β ladder)trans-127125.9174.8-168.40000108.8G113 K114S111-G113 PolarHBondContact O-N 3.44Å; S111-G113 VanDerWaalsContact O-N 3.17Å; S111-K114 PolarHBondContact N-O 3.33Å; S111-K114 WeakPolarHBondContact O-CB 3.44Å; S111-K114 PolarHBondContact O-N 2.55Å
112D93.9Very high97.2Very high152 Ų15246.9 Ų46.981%0.81326%0.262SS*.THydrogen-bonded Turntrans52.340.2177.1-49.4-56.7000113.5K114D112-K114 PolarHBondContact O-N 3.2Å
113G94.5Very high97.2Very high53 Ų5350.3 Ų50.355%0.54629%0.285SS..THydrogen-bonded Turntrans736.3-178.500000115.1S111S111-G113 PolarHBondContact O-N 3.44Å; S111-G113 VanDerWaalsContact O-N 3.17Å
114K97.5Very high97.3Very high92 Ų9248 Ų4840%0.428%0.277SS..EExtended strand (participates in β ladder)trans-107.8144.8176.2-61.3176.3-175168.70110.4I110 S111 D112 T129 Y130 V131I110-K114 CarbonylContact C-O 3.55Å; I110-K114 VanDerWaalsContact CA-O 3.29Å; I110-K114 WeakPolarHBondContact CA-O 3.5Å; S111-K114 PolarHBondContact N-O 3.33Å; S111-K114 WeakPolarHBondContact O-CB 3.44Å; S111-K114 PolarHBondContact O-N 2.55Å; D112-K114 PolarHBondContact O-N 3.2Å; K114-T129 HydrophobicContact CB-CG2 4.1Å; K114-T129 HydrophobicContact CD-CG2 3.95Å; K114-Y130 WeakPolarHBondContact CA-O 3.37Å; K114-Y130 WeakPolarHBondContact CB-O 3.28Å; K114-V131 HydrophobicContact CG-CG1 4.37Å
115L98.2Very high97.3Very high0 Ų051.1 Ų51.10%030%0.296CS..EExtended strand (participates in β ladder)trans-87.2119.9168.1-174.8160.1000108.2F5 W9 F41 R108 E109 I110 A117 Y130F5-L115 HydrophobicContact CD1-CD1 4.02Å; F5-L115 HydrophobicContact CD1-CG 4.47Å; W9-L115 HydrophobicContact CD2-CB 3.77Å; W9-L115 HydrophobicContact CD2-CD1 3.9Å; W9-L115 HydrophobicContact CE3-CB 3.53Å; W9-L115 HydrophobicContact CG-CB 4.35Å; W9-L115 HydrophobicContact CG-CD1 3.92Å; W9-L115 HydrophobicContact CH2-CB 4.33Å; W9-L115 HydrophobicContact CZ3-CB 3.84Å; F41-L115 HydrophobicContact CD1-CD1 3.65Å; F41-L115 HydrophobicContact CE1-CD1 3.71Å; R108-L115 HydrophobicContact CB-CD2 4.42Å; R108-L115 HydrophobicContact CG-CD2 4.46Å; E109-L115 WeakPolarHBondContact O-CA 3.42Å; I110-L115 HydrophobicContact CD1-CB 3.71Å; I110-L115 HydrophobicContact CD1-CD1 4.23Å; I110-L115 HydrophobicContact CD1-CG 4Å; L115-A117 HydrophobicContact CD2-CB 4.22Å; L115-Y130 HydrophobicContact CD2-CD2 3.63Å; L115-Y130 HydrophobicContact CD2-CE2 4.05Å; L115-Y130 HydrophobicContact CD2-CG 4.35Å; L115-Y130 PolarHBondContact N-O 3.49Å; L115-Y130 PolarHBondContact O-N 3.28Å
116V98.1Very high97.3Very high25 Ų2549.6 Ų49.615%0.15229%0.288CS..EExtended strand (participates in β ladder)trans-108.2119.8175.9-1780000108R108 E109 V127 T129R108-V116 WeakPolarHBondContact CA-O 3.47Å; E109-V116 HydrophobicContact CG-CB 4.2Å; E109-V116 PolarHBondContact N-O 2.75Å; E109-V116 PolarHBondContact O-N 2.73Å; V116-V127 HydrophobicContact CG1-CG1 3.78Å; V116-T129 HydrophobicContact CG2-CG2 4.41Å
117A97.9Very high97.3Very high3 Ų350.4 Ų50.43%0.02529%0.294CS..EExtended strand (participates in β ladder)trans-108.8117.6176.600000110.1E107 R108 L115 V127 R128 Y130E107-A117 CarbonylContact O-C 3.55Å; E107-A117 VanDerWaalsContact O-CA 3.26Å; E107-A117 WeakPolarHBondContact O-CA 3.45Å; R108-A117 HydrophobicContact CG-CB 4.02Å; L115-A117 HydrophobicContact CD2-CB 4.22Å; A117-V127 CarbonylContact O-C 3.41Å; A117-V127 WeakPolarHBondContact O-CA 3.45Å; A117-R128 HydrophobicContact CB-CB 4.44Å; A117-R128 PolarHBondContact N-O 3.21Å; A117-R128 PolarHBondContact O-N 3.05Å; A117-Y130 HydrophobicContact CB-CE2 4.07Å
118K98.3Very high97.3Very high65 Ų6548.4 Ų48.428%0.28328%0.284SS..EExtended strand (participates in β ladder)trans-99.2118173.1-66.8173.5178.5146.90108.9I106 E107 E109 A126 V127I106-K118 CarbonylContact C-O 3.58Å; I106-K118 WeakPolarHBondContact CA-O 3.48Å; E107-K118 HydrophobicContact CB-CB 4.43Å; E107-K118 PolarHBondContact N-O 3Å; E107-K118 PolarHBondContact O-N 2.99Å; E109-K118 IonicContact OE1-NZ 2.81Å; E109-K118 PolarHBondContact OE1-NZ 3.39Å; K118-A126 CarbonylContact C-O 3.46Å; K118-A126 WeakPolarHBondContact CA-O 3.47Å; K118-V127 HydrophobicContact CG-CG2 4.31Å
119C98.1Very high97.3Very high8 Ų848.3 Ų48.35%0.05429%0.286CS..EExtended strand (participates in β ladder)trans-103.1120.9177.6-56.90000108.9Y20 V125 A126Y20-C119 HydrophobicContact CD1-CB 4Å; Y20-C119 HydrophobicContact CD2-CB 3.82Å; Y20-C119 HydrophobicContact CE1-CB 3.76Å; Y20-C119 HydrophobicContact CE2-CB 3.57Å; Y20-C119 HydrophobicContact CG-CB 4.03Å; C119-V125 WeakPolarHBondContact O-CA 3.21Å; C119-A126 HydrophobicContact CB-CB 4.31Å; C119-A126 PolarHBondContact N-O 3.11Å; C119-A126 PolarHBondContact O-N 3.22Å
120I98.5Very high97.3Very high41 Ų4147.4 Ų47.421%0.2128%0.28CS..EExtended strand (participates in β ladder)trans-126.3122.4-166.2-54.5165.9000109.6T104 N105 E107 V124 V125T104-I120 WeakPolarHBondContact CA-O 3.34Å; T104-I120 PolarHBondContact OG1-O 3.15Å; N105-I120 HydrophobicContact CB-CB 4.45Å; N105-I120 PolarHBondContact N-O 2.89Å; N105-I120 PolarHBondContact O-N 2.96Å; E107-I120 HydrophobicContact CG-CD1 4.41Å; I120-V124 WeakPolarHBondContact CA-O 3.36Å; I120-V125 HydrophobicContact CG1-CG1 4.38Å; I120-V125 HydrophobicContact CG1-CG2 4.33Å; I120-V125 HydrophobicContact CG2-CG2 4.44Å
121M97.7Very high97.3Very high27 Ų2747.4 Ų47.413%0.13328%0.283CS..EExtended strand (participates in β ladder)trans-135.7102.6176.318064.9-17500108.8Y20 A23 L24 W99 K102 D123 V124Y20-M121 HydrophobicContact CD2-CB 3.96Å; Y20-M121 HydrophobicContact CE2-CB 3.86Å; A23-M121 HydrophobicContact CB-CB 4.15Å; A23-M121 HydrophobicContact CB-CG 3.75Å; L24-M121 HydrophobicContact CD2-CB 4.42Å; L24-M121 HydrophobicContact CD2-CG 4.13Å; L24-M121 HydrophobicContact CD2-SD 3.96Å; W99-M121 HydrophobicContact CH2-CE 4.1Å; W99-M121 HydrophobicContact CH2-SD 3.96Å; W99-M121 HydrophobicContact CZ2-CE 4.31Å; K102-M121 HydrophobicContact CB-CE 4.28Å; K102-M121 HydrophobicContact CD-CE 4.17Å; K102-M121 HydrophobicContact CG-CE 4.5Å; M121-D123 PolarHBondContact O-N 2.91Å; M121-V124 PolarHBondContact N-O 3.16Å; M121-V124 WeakPolarHBondContact O-CB 3.22Å; M121-V124 PolarHBondContact O-N 2.84Å
122G95.7Very high97.4Very high62 Ų6250.2 Ų50.264%0.63929%0.288SS*.THydrogen-bonded Turntrans56.6-126.8-168.500000110.8V124G122-V124 VanDerWaalsContact C-N 3.3Å; G122-V124 PolarHBondContact O-N 2.77Å
123D96.4Very high97.2Very high171 Ų17150.2 Ų50.291%0.91428%0.284SS*.THydrogen-bonded Turntrans-83.5-2.5178.4-56.2-41.4000113.7M121M121-D123 PolarHBondContact O-N 2.91Å
124V98.1Very high97.4Very high40 Ų4050.1 Ų50.124%0.24227%0.27CS..EExtended strand (participates in β ladder)trans-91.4122-177.8-1760000110.4D19 A23 I120 M121 G122D19-V124 HydrophobicContact CB-CG1 4.03Å; A23-V124 HydrophobicContact CB-CB 4.25Å; A23-V124 HydrophobicContact CB-CG2 4.06Å; I120-V124 WeakPolarHBondContact CA-O 3.36Å; M121-V124 PolarHBondContact N-O 3.16Å; M121-V124 WeakPolarHBondContact O-CB 3.22Å; M121-V124 PolarHBondContact O-N 2.84Å; G122-V124 VanDerWaalsContact C-N 3.3Å; G122-V124 PolarHBondContact O-N 2.77Å
125V98.4Very high97.4Very high66 Ų6647.8 Ų47.840%0.426%0.264SS..EExtended strand (participates in β ladder)trans-119.9127.1177.8-175.50000110.1N16 C119 I120 V127N16-V125 WeakPolarHBondContact CB-O 3.38Å; N16-V125 PolarHBondContact ND2-O 3.03Å; C119-V125 WeakPolarHBondContact O-CA 3.21Å; I120-V125 HydrophobicContact CG1-CG1 4.38Å; I120-V125 HydrophobicContact CG1-CG2 4.33Å; I120-V125 HydrophobicContact CG2-CG2 4.44Å; V125-V127 HydrophobicContact CG1-CG2 4.45Å
126A98.3Very high97.3Very high0 Ų050.5 Ų50.50%028%0.278CS..EExtended strand (participates in β ladder)trans-113.2147.3167.500000110.5E15 N16 F17 Y20 K118 C119E15-A126 VanDerWaalsContact O-CA 3.29Å; E15-A126 WeakPolarHBondContact O-CA 3.41Å; E15-A126 WeakPolarHBondContact O-CB 3.41Å; N16-A126 HydrophobicContact CB-CB 4.47Å; F17-A126 HydrophobicContact CB-CB 4.37Å; F17-A126 HydrophobicContact CD2-CB 4.15Å; Y20-A126 HydrophobicContact CG-CB 4.13Å; K118-A126 CarbonylContact C-O 3.46Å; K118-A126 WeakPolarHBondContact CA-O 3.47Å; C119-A126 HydrophobicContact CB-CB 4.31Å; C119-A126 PolarHBondContact N-O 3.11Å; C119-A126 PolarHBondContact O-N 3.22Å
127V98.2Very high97.3Very high35 Ų3552 Ų5221%0.21229%0.286CS..EExtended strand (participates in β ladder)trans-123.9126.9-179.8-174.20000109.4S14 E15 V116 A117 K118 V125S14-V127 CarbonylContact C-O 3.58Å; S14-V127 WeakPolarHBondContact CA-O 3.4Å; E15-V127 PolarHBondContact N-O 3.02Å; E15-V127 PolarHBondContact O-N 3.23Å; V116-V127 HydrophobicContact CG1-CG1 3.78Å; A117-V127 CarbonylContact O-C 3.41Å; A117-V127 WeakPolarHBondContact O-CA 3.45Å; K118-V127 HydrophobicContact CG-CG2 4.31Å; V125-V127 HydrophobicContact CG1-CG2 4.45Å
128R97.3Very high97.2Very high14 Ų1455.1 Ų55.15%0.05330%0.302CS..EExtended strand (participates in β ladder)trans-120.2129.5174.9-53.5-171.279.8123-1.8109.4M11 S13 F17 T37 A117 Y130M11-R128 VanDerWaalsContact SD-CZ 3.6Å; M11-R128 PolarHBondContact SD-NE 3.35Å; M11-R128 VanDerWaalsContact SD-NE 3.43Å; M11-R128 PolarHBondContact SD-NH2 3.39Å; S13-R128 WeakPolarHBondContact O-CA 3.4Å; F17-R128 VanDerWaalsContact CD2-NH1 3.28Å; T37-R128 PolarHBondContact O-NH2 3.22Å; A117-R128 HydrophobicContact CB-CB 4.44Å; A117-R128 PolarHBondContact N-O 3.21Å; A117-R128 PolarHBondContact O-N 3.05Å; R128-Y130 HydrophobicContact CB-CE2 3.69Å
129T97.9Very high97.1Very high20 Ų2054.4 Ų54.412%0.12330%0.303CS..EExtended strand (participates in β ladder)trans-114.3136.8-178.3-51.20000110.3I12 S13 K114 V116I12-T129 HydrophobicContact CD1-CG2 3.97Å; I12-T129 HydrophobicContact CG1-CG2 4.06Å; I12-T129 VanDerWaalsContact CG1-O 3.29Å; I12-T129 WeakPolarHBondContact CG1-O 3.44Å; I12-T129 PolarHBondContact N-O 3.32Å; S13-T129 PolarHBondContact N-O 2.94Å; S13-T129 PolarHBondContact O-N 2.87Å; S13-T129 VanDerWaalsContact OG-CB 3.27Å; S13-T129 WeakPolarHBondContact OG-CB 3.29Å; S13-T129 PolarHBondContact OG-OG1 2.91Å; K114-T129 HydrophobicContact CB-CG2 4.1Å; K114-T129 HydrophobicContact CD-CG2 3.95Å; V116-T129 HydrophobicContact CG2-CG2 4.41Å
130Y98.1Very high97.1Very high21 Ų2157.7 Ų57.78%0.08232%0.321CS..EExtended strand (participates in β ladder)trans-129.3147.3-179-49.8-113.8000110.6W9 K10 M11 F41 K114 L115 A117 R128W9-Y130 HydrophobicContact CB-CD1 4.3Å; W9-Y130 HydrophobicContact CB-CG 4.32Å; K10-Y130 CarbonylContact O-C 3.57Å; K10-Y130 WeakPolarHBondContact O-CA 3.33Å; K10-Y130 WeakPolarHBondContact O-CB 3.4Å; M11-Y130 HydrophobicContact CB-CD1 3.67Å; M11-Y130 HydrophobicContact CB-CE1 3.75Å; M11-Y130 HydrophobicContact CB-CG 4.42Å; M11-Y130 HydrophobicContact CE-CD1 4.33Å; M11-Y130 HydrophobicContact CE-CE1 3.35Å; M11-Y130 HydrophobicContact CE-CE2 4.35Å; M11-Y130 WeakPolarHBondContact CE-OH 3.47Å; M11-Y130 HydrophobicContact CG-CD1 4.3Å; M11-Y130 HydrophobicContact CG-CE1 4.18Å; F41-Y130 HydrophobicContact CB-CD1 4.11Å; F41-Y130 HydrophobicContact CB-CE1 3.86Å; K114-Y130 WeakPolarHBondContact CA-O 3.37Å; K114-Y130 WeakPolarHBondContact CB-O 3.28Å; L115-Y130 HydrophobicContact CD2-CD2 3.63Å; L115-Y130 HydrophobicContact CD2-CE2 4.05Å; L115-Y130 HydrophobicContact CD2-CG 4.35Å; L115-Y130 PolarHBondContact N-O 3.49Å; L115-Y130 PolarHBondContact O-N 3.28Å; A117-Y130 HydrophobicContact CB-CE2 4.07Å; R128-Y130 HydrophobicContact CB-CE2 3.69Å
131V97.6Very high97Very high49 Ų4959 Ų5930%0.29733%0.33SS..EExtended strand (participates in β ladder)trans-107145.5170.6-63.20000109.2W9 K10 I12 K114W9-V131 CarbonylContact C-O 3.6Å; W9-V131 VanDerWaalsContact CA-O 3.31Å; W9-V131 WeakPolarHBondContact CA-O 3.4Å; K10-V131 HydrophobicContact CB-CG2 4.25Å; K10-V131 PolarHBondContact N-O 2.93Å; K10-V131 PolarHBondContact O-N 3.46Å; I12-V131 HydrophobicContact CD1-CG1 3.7Å; I12-V131 HydrophobicContact CG1-CG1 4.17Å; I12-V131 HydrophobicContact CG2-CB 4.4Å; I12-V131 HydrophobicContact CG2-CG1 3.89Å; I12-V131 HydrophobicContact CG2-CG2 3.71Å; K114-V131 HydrophobicContact CG-CG1 4.37Å
132K96.1Very high96.9Very high110 Ų11061.7 Ų61.748%0.47835%0.346SS..EExtended strand (participates in β ladder)trans-66.2135.3174.8-155.7165.6-171.5164.40109.2V6 W9V6-K132 WeakPolarHBondContact O-CE 3.49Å; V6-K132 PolarHBondContact O-NZ 3.23Å; W9-K132 HydrophobicContact CD2-CB 4.45Å; W9-K132 HydrophobicContact CD2-CG 4.45Å; W9-K132 HydrophobicContact CE3-CB 3.89Å; W9-K132 HydrophobicContact CE3-CG 4.36Å; W9-K132 HydrophobicContact CH2-CB 4.06Å; W9-K132 HydrophobicContact CH2-CD 4Å; W9-K132 HydrophobicContact CH2-CG 4.22Å; W9-K132 HydrophobicContact CZ2-CD 4.07Å; W9-K132 HydrophobicContact CZ2-CG 4.32Å; W9-K132 HydrophobicContact CZ3-CB 3.67Å; W9-K132 HydrophobicContact CZ3-CD 4.48Å; W9-K132 HydrophobicContact CZ3-CG 4.24Å
133E90.9Very high97Very high152 Ų15261.6 Ų61.671%0.7132%0.319SS*.  trans-73.90169.1-178.3165.4-156.100111.4T8 K10T8-E133 HydrophobicContact CG2-CB 4.12Å; T8-E133 WeakPolarHBondContact CG2-OE2 3.38Å; T8-E133 PolarHBondContact O-N 2.86Å; K10-E133 HydrophobicContact CD-CB 4.48Å; K10-E133 WeakPolarHBondContact CE-OE1 3.41Å; K10-E133 VanDerWaalsContact CE-OE2 3.25Å; K10-E133 WeakPolarHBondContact CE-OE2 3.47Å; K10-E133 HydrophobicContact CG-CB 4.44Å; K10-E133 IonicContact NZ-OE1 3.51Å; K10-E133 PolarHBondContact NZ-OE1 2.74Å; K10-E133 IonicContact NZ-OE2 3.32Å

Retrieved 133 of 133 residues in 188.2 ms (Link to these results)

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