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Pyridoxal 5'-phosphate synthase subunit PdxT

Catalyzes the hydrolysis of glutamine to glutamate and ammonia as part of the biosynthesis of pyridoxal 5'-phosphate. The resulting ammonia molecule is channeled to the active site of PdxS.

AlphaFold DB (Q2G0Q0), UniProt , Accession Q99W83, Species STAAM (Staphylococcus aureus (strain Mu50 / ATCC 700699)), Gene pdxT, Length 186 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
1M95.2Very high94.9Very high62 Ų6226.6 Ų26.631%0.30516%0.155SC..  01490-64.7-173.3-57.500108.6I3 E25 E39 I179 V183 K184M1-I3 HydrophobicContact CB-CD1 4.37Å; M1-E25 PolarHBondContact O-N 3.17Å; M1-E25 VanDerWaalsContact O-N 3.11Å; M1-E39 WeakPolarHBondContact CA-OE1 3.5Å; M1-E39 WeakPolarHBondContact CB-OE1 3.49Å; M1-E39 WeakPolarHBondContact CG-OE1 3.44Å; M1-E39 WeakPolarHBondContact CG-OE2 3.49Å; M1-I179 HydrophobicContact CE-CG2 3.19Å; M1-V183 HydrophobicContact CE-CG1 4.24Å; M1-V183 HydrophobicContact SD-CG1 4.05Å; M1-K184 HydrophobicContact CE-CD 4.13Å; M1-K184 HydrophobicContact CE-CG 3.33Å; M1-K184 HydrophobicContact SD-CG 3.68Å
2K98.5Very high94.9Very high75 Ų7526.6 Ų26.633%0.32616%0.156SC..EExtended strand (participates in β ladder)trans-98.9118.8176-73.8177.3167.6-165.10109.2E25 I27 E37 I38 E39K2-E25 WeakPolarHBondContact CE-OE2 3.29Å; K2-E25 HydrophobicContact CG-CB 4.31Å; K2-E25 HydrophobicContact CG-CG 4.49Å; K2-I27 HydrophobicContact CB-CD1 3.85Å; K2-I27 HydrophobicContact CD-CD1 3.7Å; K2-I27 HydrophobicContact CG-CD1 3.87Å; K2-E37 VanDerWaalsContact CB-O 3.28Å; K2-E37 WeakPolarHBondContact CB-O 3.23Å; K2-E37 WeakPolarHBondContact CD-O 3.14Å; K2-I38 HydrophobicContact CB-CG2 4.37Å; K2-I38 CarbonylContact O-C 3.59Å; K2-I38 WeakPolarHBondContact O-CA 2.96Å; K2-E39 PolarHBondContact N-OE1 2.69Å; K2-E39 PolarHBondContact O-N 3.36Å
3I98.7Very high95Very high0 Ų039.2 Ų39.20%020%0.199CC..EExtended strand (participates in β ladder)trans-113.4121.8-179.4-51.6-62.2000108.3M1 I19 H24 E25 G26 I27 I42 F178 I179 V183M1-I3 HydrophobicContact CB-CD1 4.37Å; I3-I19 HydrophobicContact CB-CD1 3.93Å; I3-I19 HydrophobicContact CB-CG1 4.16Å; I3-I19 HydrophobicContact CB-CG2 3.86Å; I3-I19 HydrophobicContact CG1-CG2 4.14Å; I3-I19 HydrophobicContact CG2-CD1 3.72Å; I3-I19 HydrophobicContact CG2-CG1 4.01Å; I3-H24 HydrophobicContact CG1-CB 4.41Å; I3-E25 PolarHBondContact N-O 2.67Å; I3-G26 CarbonylContact O-C 3.59Å; I3-G26 WeakPolarHBondContact O-CA 3.44Å; I3-I27 PolarHBondContact O-N 2.98Å; I3-I42 HydrophobicContact CG2-CD1 4.4Å; I3-I42 HydrophobicContact CG2-CG1 4.23Å; I3-F178 HydrophobicContact CG2-CE1 4.22Å; I3-I179 HydrophobicContact CD1-CG1 4.22Å; I3-I179 HydrophobicContact CD1-CG2 3.94Å; I3-I179 HydrophobicContact CG1-CD1 4.01Å; I3-I179 HydrophobicContact CG1-CG1 3.96Å; I3-I179 HydrophobicContact CG1-CG2 4.08Å; I3-I179 HydrophobicContact CG2-CG1 4.48Å; I3-V183 HydrophobicContact CD1-CB 4.49Å; I3-V183 HydrophobicContact CD1-CG1 3.99Å; I3-V183 HydrophobicContact CD1-CG2 4.26Å
4G98.6Very high95.2Very high0 Ų040 Ų400%020%0.202CC..EExtended strand (participates in β ladder)trans-81.4147.9178.200000112I27 G40 L41 I42G4-I27 CarbonylContact C-O 3.53Å; G4-I27 VanDerWaalsContact CA-O 3.31Å; G4-I27 WeakPolarHBondContact CA-O 3.27Å; G4-G40 PolarHBondContact N-O 3.47Å; G4-L41 CarbonylContact O-C 3.58Å; G4-L41 WeakPolarHBondContact O-CA 3.2Å; G4-I42 PolarHBondContact O-N 2.88Å
5V98.7Very high95.4Very high0 Ų037.3 Ų37.30%019%0.188CC..EExtended strand (participates in β ladder)trans-120124.6163.2-174.30000107.5A7 V12 H15 I16 I19 I27 V29 I42V5-A7 PolarHBondContact O-N 3.14Å; V5-V12 HydrophobicContact CB-CG1 4.25Å; V5-V12 HydrophobicContact CG1-CB 4.43Å; V5-V12 HydrophobicContact CG1-CG1 4.1Å; V5-H15 HydrophobicContact CB-CB 4.49Å; V5-H15 HydrophobicContact CG1-CB 3.92Å; V5-H15 HydrophobicContact CG2-CB 3.71Å; V5-I16 HydrophobicContact CG2-CG1 3.96Å; V5-I19 HydrophobicContact CG2-CD1 3.46Å; V5-I19 VanDerWaalsContact CG2-CD1 3.46Å; V5-I27 PolarHBondContact N-O 2.91Å; V5-V29 PolarHBondContact O-N 3.18Å; V5-I42 WeakPolarHBondContact CA-O 3.49Å; V5-I42 HydrophobicContact CG2-CB 4.35Å
6L98.4Very high95.6Very high0 Ų036.9 Ų36.90%019%0.186CC..EExtended strand (participates in β ladder)trans-65.1103.1179.6-175.564000110L8 V29 L41 I42 L43 P44 L51 M55 F60L6-L8 VanDerWaalsContact C-N 3.33Å; L6-L8 HydrophobicContact CD1-CD1 3.92Å; L6-L8 HydrophobicContact CD1-CG 3.92Å; L6-L8 HydrophobicContact CD2-CD1 4.33Å; L6-L8 HydrophobicContact CG-CD1 4.17Å; L6-L8 HydrophobicContact CG-CG 4.09Å; L6-L8 PolarHBondContact O-N 3.32Å; L6-V29 HydrophobicContact CD1-CG1 4.48Å; L6-L41 HydrophobicContact CB-CD1 4.24Å; L6-I42 PolarHBondContact N-O 3.36Å; L6-L43 HydrophobicContact CD2-CD2 4.33Å; L6-L43 HydrophobicContact CD2-CG 4.43Å; L6-P44 WeakPolarHBondContact O-CD 3.41Å; L6-P44 WeakPolarHBondContact O-CG 3.25Å; L6-L51 HydrophobicContact CD2-CD1 3.95Å; L6-L51 HydrophobicContact CG-CD1 4.46Å; L6-M55 HydrophobicContact CD2-CE 4.04Å; L6-M55 HydrophobicContact CD2-CG 3.93Å; L6-M55 HydrophobicContact CD2-SD 3.81Å; L6-F60 HydrophobicContact CD1-CD1 3.91Å; L6-F60 HydrophobicContact CD1-CD2 4.31Å; L6-F60 HydrophobicContact CD1-CE1 3.79Å; L6-F60 HydrophobicContact CD1-CE2 4.19Å; L6-F60 HydrophobicContact CD1-CG 4.16Å; L6-F60 HydrophobicContact CD1-CZ 3.91Å
7A97.3Very high95.8Very high16 Ų1641.9 Ų41.913%0.13220%0.202CC..THydrogen-bonded Turntrans-97.343.5-167.500000113V5 V12 A28 V29 K30V5-A7 PolarHBondContact O-N 3.14Å; A7-V12 HydrophobicContact CB-CB 4.49Å; A7-V12 HydrophobicContact CB-CG1 3.79Å; A7-V12 HydrophobicContact CB-CG2 3.87Å; A7-A28 HydrophobicContact CB-CB 3.85Å; A7-V29 PolarHBondContact N-O 3.39Å; A7-K30 HydrophobicContact CB-CG 3.87Å
8L94.7Very high95.9Very high29 Ų2939.6 Ų39.615%0.15219%0.191CC..THydrogen-bonded Turntrans-90.5-35175.7-60.5-178000112L6 L51 L54 M55 Y58 F60L6-L8 VanDerWaalsContact C-N 3.33Å; L6-L8 HydrophobicContact CD1-CD1 3.92Å; L6-L8 HydrophobicContact CD1-CG 3.92Å; L6-L8 HydrophobicContact CD2-CD1 4.33Å; L6-L8 HydrophobicContact CG-CD1 4.17Å; L6-L8 HydrophobicContact CG-CG 4.09Å; L6-L8 PolarHBondContact O-N 3.32Å; L8-L51 HydrophobicContact CB-CD1 4.1Å; L8-L54 HydrophobicContact CB-CB 4.03Å; L8-L54 HydrophobicContact CB-CD1 4.04Å; L8-L54 HydrophobicContact CD1-CB 3.96Å; L8-L54 HydrophobicContact CG-CB 4.46Å; L8-L54 VanDerWaalsContact O-CD1 3.26Å; L8-L54 WeakPolarHBondContact O-CD1 3.33Å; L8-M55 HydrophobicContact CD1-CB 4.38Å; L8-M55 HydrophobicContact CD1-CG 3.63Å; L8-Y58 HydrophobicContact CD1-CD2 4.43Å; L8-Y58 HydrophobicContact CD2-CD2 3.61Å; L8-Y58 HydrophobicContact CD2-CE2 4.02Å; L8-F60 HydrophobicContact CD1-CD2 3.82Å; L8-F60 HydrophobicContact CD1-CE2 4.11Å; L8-F60 HydrophobicContact CD2-CE2 4.09Å; L8-F60 HydrophobicContact CG-CE2 4.42Å
9Q89.6Confident96.1Very high56 Ų5637.5 Ų37.526%0.26218%0.181SC..SBendtrans-162.9147.9178.5-171.3-86.8-50.100108.7P44 T50 L54Q9-P44 VanDerWaalsContact O-CG 3.27Å; Q9-P44 WeakPolarHBondContact O-CG 3.36Å; Q9-T50 HydrophobicContact CG-CG2 4.28Å; Q9-L54 HydrophobicContact CB-CD1 4.28Å
10G84.5Confident96.2Very high38 Ų3841.5 Ų41.539%0.39220%0.199SC..SBendtrans108.7-159.3167.300000115.7V12 G45G10-V12 VanDerWaalsContact C-N 3.27Å; G10-V12 PolarHBondContact O-N 3.19Å; G10-G45 WeakPolarHBondContact CA-O 3.37Å
11A89.8Confident96.3Very high17 Ų1743.2 Ų43.214%0.1421%0.209CC..  trans-82.456.9-17100000113E14 H15 E167A11-E14 VanDerWaalsContact C-OE2 3.23Å; A11-E14 VanDerWaalsContact CA-OE2 3.31Å; A11-E14 WeakPolarHBondContact CA-OE2 3.35Å; A11-E14 HydrophobicContact CB-CB 4.24Å; A11-E14 HydrophobicContact CB-CG 4.43Å; A11-H15 PolarHBondContact O-CD2 3.49Å; A11-H15 PolarHBondContact O-N 3.28Å; A11-E167 HydrophobicContact CB-CG 3.69Å
12V94.9Very high96.4Very high26 Ų2640.8 Ų40.816%0.15820%0.198CC..Hα-helixtrans-65-45.7-172.8-178.80000112V5 A7 G10 E14 H15 I16 A28V5-V12 HydrophobicContact CB-CG1 4.25Å; V5-V12 HydrophobicContact CG1-CB 4.43Å; V5-V12 HydrophobicContact CG1-CG1 4.1Å; A7-V12 HydrophobicContact CB-CB 4.49Å; A7-V12 HydrophobicContact CB-CG1 3.79Å; A7-V12 HydrophobicContact CB-CG2 3.87Å; G10-V12 VanDerWaalsContact C-N 3.27Å; G10-V12 PolarHBondContact O-N 3.19Å; V12-E14 VanDerWaalsContact C-N 3.31Å; V12-E14 PolarHBondContact O-N 3.2Å; V12-H15 PolarHBondContact O-N 3.18Å; V12-I16 HydrophobicContact CG1-CD1 3.92Å; V12-I16 WeakPolarHBondContact O-CG1 3.28Å; V12-I16 PolarHBondContact O-N 3.01Å; V12-A28 HydrophobicContact CG1-CB 4.23Å
13R96.8Very high96.4Very high190 Ų19040.2 Ų40.272%0.71721%0.214SC*.Hα-helixtrans-66.7-39-174.9-178.7-173.761.9166.61.4110.9I16 R17R13-I16 PolarHBondContact O-N 2.91Å; R13-R17 PolarHBondContact O-N 2.84Å
14E97.7Very high96.4Very high51 Ų5141.5 Ų41.524%0.23822%0.22CC..Hα-helixtrans-63.4-45.7179.8-66.967.7-145.900110.8A11 V12 R17 H18 E167A11-E14 VanDerWaalsContact C-OE2 3.23Å; A11-E14 VanDerWaalsContact CA-OE2 3.31Å; A11-E14 WeakPolarHBondContact CA-OE2 3.35Å; A11-E14 HydrophobicContact CB-CB 4.24Å; A11-E14 HydrophobicContact CB-CG 4.43Å; V12-E14 VanDerWaalsContact C-N 3.31Å; V12-E14 PolarHBondContact O-N 3.2Å; E14-R17 WeakPolarHBondContact O-CB 3.16Å; E14-R17 PolarHBondContact O-N 3.5Å; E14-H18 PolarHBondContact O-N 3.1Å; E14-H18 VanDerWaalsContact O-N 3.13Å; E14-E167 HydrophobicContact CB-CB 3.93Å; E14-E167 HydrophobicContact CB-CG 4.22Å; E14-E167 WeakPolarHBondContact CB-O 3.17Å
15H98.2Very high96.4Very high0 Ų046.4 Ų46.40%024%0.243CC..Hα-helixtrans-64.2-41.6172.2-78.3-63.4000113.4V5 A11 V12 R17 H18 I19 T74 E167V5-H15 HydrophobicContact CB-CB 4.49Å; V5-H15 HydrophobicContact CG1-CB 3.92Å; V5-H15 HydrophobicContact CG2-CB 3.71Å; A11-H15 PolarHBondContact O-CD2 3.49Å; A11-H15 PolarHBondContact O-N 3.28Å; V12-H15 PolarHBondContact O-N 3.18Å; H15-R17 VanDerWaalsContact C-N 3.29Å; H15-R17 PolarHBondContact O-N 2.72Å; H15-H18 PolarHBondContact O-N 3.02Å; H15-H18 VanDerWaalsContact O-N 3.16Å; H15-I19 WeakPolarHBondContact O-CG1 2.88Å; H15-I19 PolarHBondContact O-N 3.46Å; H15-T74 PolarHBondContact NE2-OG1 3.48Å; H15-E167 IonicContact CE1-OE2 3.36Å; H15-E167 PolarHBondContact CE1-OE2 3.04Å; H15-E167 VanDerWaalsContact NE2-CD 3.31Å; H15-E167 IonicContact NE2-OE1 3.71Å; H15-E167 IonicContact NE2-OE2 2.74Å
16I98.4Very high96.4Very high31 Ų3147.2 Ų47.216%0.15925%0.251CS..Hα-helixtrans-58.5-44.2176.3-72.7172.8000110.3V5 V12 R13 H18 I19 E20 A28V5-I16 HydrophobicContact CG2-CG1 3.96Å; V12-I16 HydrophobicContact CG1-CD1 3.92Å; V12-I16 WeakPolarHBondContact O-CG1 3.28Å; V12-I16 PolarHBondContact O-N 3.01Å; R13-I16 PolarHBondContact O-N 2.91Å; I16-H18 VanDerWaalsContact C-N 3.33Å; I16-H18 PolarHBondContact O-N 3.35Å; I16-I19 WeakPolarHBondContact O-CB 3.45Å; I16-I19 PolarHBondContact O-N 3.14Å; I16-I19 VanDerWaalsContact O-N 3.17Å; I16-E20 HydrophobicContact CG2-CG 4.42Å; I16-E20 WeakPolarHBondContact O-CG 3.03Å; I16-E20 PolarHBondContact O-N 2.66Å; I16-A28 HydrophobicContact CD1-CB 4.21Å
17R98.4Very high96.4Very high121 Ų12148.1 Ų48.146%0.45726%0.256SS..Hα-helixtrans-57.7-45.1175.3-179.2-177.9175.7-138.9-4111.6R13 E14 H15 I19 E20 L21 D170R13-R17 PolarHBondContact O-N 2.84Å; E14-R17 WeakPolarHBondContact O-CB 3.16Å; E14-R17 PolarHBondContact O-N 3.5Å; H15-R17 VanDerWaalsContact C-N 3.29Å; H15-R17 PolarHBondContact O-N 2.72Å; R17-I19 VanDerWaalsContact C-N 3.34Å; R17-I19 PolarHBondContact O-N 3.5Å; R17-E20 PolarHBondContact O-N 2.94Å; R17-L21 HydrophobicContact CG-CD1 4.08Å; R17-L21 HydrophobicContact CG-CG 4.45Å; R17-L21 WeakPolarHBondContact O-CB 3.08Å; R17-L21 VanDerWaalsContact O-CG 3.27Å; R17-L21 WeakPolarHBondContact O-CG 3.21Å; R17-L21 PolarHBondContact O-N 3.5Å; R17-D170 IonicContact CZ-OD1 3.85Å; R17-D170 VanDerWaalsContact CZ-OD1 3.23Å; R17-D170 IonicContact NH1-OD1 2.69Å; R17-D170 PolarHBondContact NH1-OD1 2.77Å; R17-D170 IonicContact NH2-OD1 3.56Å; R17-D170 PolarHBondContact NH2-OD1 2.89Å
18H98.6Very high96.4Very high1 Ų149.1 Ų49.11%0.00526%0.264CS..Hα-helixtrans-64.4-36.5177.4-81.2-152.8000113.1E14 H15 I16 S22 P166 T169 D171 T175E14-H18 PolarHBondContact O-N 3.1Å; E14-H18 VanDerWaalsContact O-N 3.13Å; H15-H18 PolarHBondContact O-N 3.02Å; H15-H18 VanDerWaalsContact O-N 3.16Å; I16-H18 VanDerWaalsContact C-N 3.33Å; I16-H18 PolarHBondContact O-N 3.35Å; H18-S22 PolarHBondContact O-N 3.43Å; H18-S22 PolarHBondContact O-OG 3.5Å; H18-P166 PolarHBondContact CE1-O 2.69Å; H18-T169 PolarHBondContact NE2-O 2.97Å; H18-D171 PolarHBondContact CE1-O 2.84Å; H18-T175 HydrophobicContact CB-CG2 3.87Å; H18-T175 PolarHBondContact ND1-OG1 2.94Å
19I98.7Very high96.6Very high0 Ų047.7 Ų47.70%026%0.257CS..Hα-helixtrans-62.6-45.6173.5-67.6160.7000110.3I3 V5 H15 I16 R17 S22 G23 H24 I42 T175 I179I3-I19 HydrophobicContact CB-CD1 3.93Å; I3-I19 HydrophobicContact CB-CG1 4.16Å; I3-I19 HydrophobicContact CB-CG2 3.86Å; I3-I19 HydrophobicContact CG1-CG2 4.14Å; I3-I19 HydrophobicContact CG2-CD1 3.72Å; I3-I19 HydrophobicContact CG2-CG1 4.01Å; V5-I19 HydrophobicContact CG2-CD1 3.46Å; V5-I19 VanDerWaalsContact CG2-CD1 3.46Å; H15-I19 WeakPolarHBondContact O-CG1 2.88Å; H15-I19 PolarHBondContact O-N 3.46Å; I16-I19 WeakPolarHBondContact O-CB 3.45Å; I16-I19 PolarHBondContact O-N 3.14Å; I16-I19 VanDerWaalsContact O-N 3.17Å; R17-I19 VanDerWaalsContact C-N 3.34Å; R17-I19 PolarHBondContact O-N 3.5Å; I19-S22 CarbonylContact O-C 3.55Å; I19-S22 WeakPolarHBondContact O-CB 3.38Å; I19-S22 PolarHBondContact O-N 2.89Å; I19-S22 VanDerWaalsContact O-N 3.15Å; I19-G23 PolarHBondContact O-N 2.94Å; I19-H24 HydrophobicContact CG2-CB 3.82Å; I19-H24 PolarHBondContact O-N 3.21Å; I19-H24 VanDerWaalsContact O-N 3.16Å; I19-I42 HydrophobicContact CD1-CD1 3.89Å; I19-I42 HydrophobicContact CG1-CD1 3.97Å; I19-T175 HydrophobicContact CG1-CG2 4.01Å; I19-I179 HydrophobicContact CB-CD1 4.33Å; I19-I179 HydrophobicContact CG1-CD1 4.1Å; I19-I179 HydrophobicContact CG2-CD1 4.19Å
20E98.5Very high97Very high116 Ų11651.1 Ų51.154%0.54227%0.27SS..Hα-helixtrans-64.8-42.4178.7-70.8173.3169.100112I16 R17 S22 G23 H24I16-E20 HydrophobicContact CG2-CG 4.42Å; I16-E20 WeakPolarHBondContact O-CG 3.03Å; I16-E20 PolarHBondContact O-N 2.66Å; R17-E20 PolarHBondContact O-N 2.94Å; E20-S22 PolarHBondContact O-N 3.5Å; E20-G23 WeakPolarHBondContact O-CA 2.8Å; E20-G23 PolarHBondContact O-N 2.95Å; E20-H24 WeakPolarHBondContact CA-O 3.48Å
21L98.3Very high97.6Very high78 Ų7855.7 Ų55.741%0.40828%0.28SS..Hα-helixtrans-61.6-28.4173.7-71.6171.5000112.4R17 G23 Y172R17-L21 HydrophobicContact CG-CD1 4.08Å; R17-L21 HydrophobicContact CG-CG 4.45Å; R17-L21 WeakPolarHBondContact O-CB 3.08Å; R17-L21 VanDerWaalsContact O-CG 3.27Å; R17-L21 WeakPolarHBondContact O-CG 3.21Å; R17-L21 PolarHBondContact O-N 3.5Å; L21-G23 PolarHBondContact O-N 3.01Å; L21-Y172 HydrophobicContact CB-CD1 3.86Å; L21-Y172 HydrophobicContact CB-CD2 3.97Å; L21-Y172 HydrophobicContact CB-CE1 4.21Å; L21-Y172 HydrophobicContact CB-CE2 4.31Å; L21-Y172 HydrophobicContact CB-CG 3.74Å; L21-Y172 HydrophobicContact CD1-CD1 3.86Å; L21-Y172 HydrophobicContact CD1-CG 4.27Å; L21-Y172 HydrophobicContact CG-CD1 4.42Å
22S97.9Very high98Very high11 Ų1156.8 Ų56.88%0.07729%0.285CS..THydrogen-bonded Turntrans-802.8173.2-49.90000113.3H18 I19 E20 H24 D176H18-S22 PolarHBondContact O-N 3.43Å; H18-S22 PolarHBondContact O-OG 3.5Å; I19-S22 CarbonylContact O-C 3.55Å; I19-S22 WeakPolarHBondContact O-CB 3.38Å; I19-S22 PolarHBondContact O-N 2.89Å; I19-S22 VanDerWaalsContact O-N 3.15Å; E20-S22 PolarHBondContact O-N 3.5Å; S22-H24 PolarHBondContact O-CD2 3.39Å; S22-H24 PolarHBondContact O-NE2 3.03Å; S22-D176 WeakPolarHBondContact OG-CA 3.34Å; S22-D176 PolarHBondContact OG-N 3.06Å
23G98.1Very high98.2Very high63 Ų6361.6 Ų61.665%0.64931%0.305SS*.THydrogen-bonded Turntrans83.126177.300000114.9I19 E20 L21I19-G23 PolarHBondContact O-N 2.94Å; E20-G23 WeakPolarHBondContact O-CA 2.8Å; E20-G23 PolarHBondContact O-N 2.95Å; L21-G23 PolarHBondContact O-N 3.01Å
24H98.5Very high98.2Very high27 Ų2754.3 Ų54.313%0.12528%0.279CS..SBendtrans-129.6165.5-173.9-64.1-51.9000113I3 I19 E20 S22 I179 N180I3-H24 HydrophobicContact CG1-CB 4.41Å; I19-H24 HydrophobicContact CG2-CB 3.82Å; I19-H24 PolarHBondContact O-N 3.21Å; I19-H24 VanDerWaalsContact O-N 3.16Å; E20-H24 WeakPolarHBondContact CA-O 3.48Å; S22-H24 PolarHBondContact O-CD2 3.39Å; S22-H24 PolarHBondContact O-NE2 3.03Å; H24-I179 WeakPolarHBondContact CD2-CG2 3.32Å; H24-I179 WeakPolarHBondContact NE2-CG2 3.31Å; H24-N180 PolarHBondContact NE2-OD1 3.41Å
25E98.6Very high98.3Very high103 Ų10353 Ų5348%0.48127%0.274SS..EExtended strand (participates in β ladder)trans-90.8120.5-179.9-175-175.1163.400109.5M1 K2 I3M1-E25 PolarHBondContact O-N 3.17Å; M1-E25 VanDerWaalsContact O-N 3.11Å; K2-E25 WeakPolarHBondContact CE-OE2 3.29Å; K2-E25 HydrophobicContact CG-CB 4.31Å; K2-E25 HydrophobicContact CG-CG 4.49Å; I3-E25 PolarHBondContact N-O 2.67Å
26G98.5Very high98.2Very high17 Ų1761.5 Ų61.518%0.17531%0.313CS..EExtended strand (participates in β ladder)trans-90.3128.7176.100000112.4I3I3-G26 CarbonylContact O-C 3.59Å; I3-G26 WeakPolarHBondContact O-CA 3.44Å
27I98.3Very high98.2Very high19 Ų1964.9 Ų64.910%0.09733%0.329CS..EExtended strand (participates in β ladder)trans-117.8125.1-179.2-58.9-172000110.4K2 I3 G4 V5 V29 I38K2-I27 HydrophobicContact CB-CD1 3.85Å; K2-I27 HydrophobicContact CD-CD1 3.7Å; K2-I27 HydrophobicContact CG-CD1 3.87Å; I3-I27 PolarHBondContact O-N 2.98Å; G4-I27 CarbonylContact C-O 3.53Å; G4-I27 VanDerWaalsContact CA-O 3.31Å; G4-I27 WeakPolarHBondContact CA-O 3.27Å; V5-I27 PolarHBondContact N-O 2.91Å; I27-V29 HydrophobicContact CG2-CG2 4.49Å; I27-V29 PolarHBondContact O-N 2.89Å; I27-I38 HydrophobicContact CB-CG2 4.14Å; I27-I38 HydrophobicContact CD1-CG2 4.04Å; I27-I38 HydrophobicContact CG1-CG2 4.46Å
28A98.4Very high98.2Very high37 Ų3759.7 Ų59.731%0.30631%0.31SS..EExtended strand (participates in β ladder)trans-75.1108.6170.300000110.4A7 V12 I16 Q34A7-A28 HydrophobicContact CB-CB 3.85Å; V12-A28 HydrophobicContact CG1-CB 4.23Å; I16-A28 HydrophobicContact CD1-CB 4.21Å; A28-Q34 PolarHBondContact O-NE2 2.85Å; A28-Q34 VanDerWaalsContact O-NE2 3.08Å
29V98.6Very high98.2Very high0 Ų064.1 Ų64.10%033%0.33CS..EExtended strand (participates in β ladder)trans-90.8109.3-178176.20000109.7V5 L6 A7 I27 Q34 L35 I38 L41 F60V5-V29 PolarHBondContact O-N 3.18Å; L6-V29 HydrophobicContact CD1-CG1 4.48Å; A7-V29 PolarHBondContact N-O 3.39Å; I27-V29 HydrophobicContact CG2-CG2 4.49Å; I27-V29 PolarHBondContact O-N 2.89Å; V29-Q34 HydrophobicContact CG1-CB 4.25Å; V29-L35 HydrophobicContact CG1-CD2 3.93Å; V29-I38 HydrophobicContact CG2-CD1 3.9Å; V29-L41 HydrophobicContact CB-CD1 4.43Å; V29-L41 HydrophobicContact CG2-CD1 4.21Å; V29-F60 HydrophobicContact CG1-CE1 3.66Å; V29-F60 HydrophobicContact CG1-CZ 3.81Å
30K97.4Very high98.2Very high127 Ų12764.1 Ų64.155%0.55233%0.33SS*.  trans-113.8-18.4179-65-177.2178.81780113.1A7A7-K30 HydrophobicContact CB-CG 3.87Å
31K97.9Very high98.2Very high135 Ų13558.6 Ų58.659%0.58731%0.305SS*.SBendtrans-129153.2179.6-50.3178.2176.3178.10110.9E33 Q34 F60K31-E33 VanDerWaalsContact C-N 3.28Å; K31-E33 WeakPolarHBondContact CB-OE2 3.14Å; K31-E33 PolarHBondContact O-N 2.8Å; K31-Q34 HydrophobicContact CB-CG 4.48Å; K31-Q34 WeakPolarHBondContact O-CB 3.2Å; K31-Q34 PolarHBondContact O-N 3.2Å; K31-F60 WeakPolarHBondContact O-CZ 3.45Å
32V98.2Very high98.2Very high40 Ų4054.9 Ų54.924%0.24229%0.285CS..G310 helixtrans-64.5-34.2-175171.20000111.7Q34 L35 Y58 F60 A63V32-Q34 PolarHBondContact O-N 3.4Å; V32-L35 HydrophobicContact CG1-CD1 4.3Å; V32-L35 VanDerWaalsContact O-CB 3.23Å; V32-L35 WeakPolarHBondContact O-CB 3.17Å; V32-L35 VanDerWaalsContact O-CG 3.24Å; V32-L35 WeakPolarHBondContact O-CG 3.24Å; V32-L35 PolarHBondContact O-N 2.81Å; V32-Y58 WeakPolarHBondContact CG2-O 3.43Å; V32-F60 HydrophobicContact CG2-CD1 3.98Å; V32-F60 HydrophobicContact CG2-CD2 4.12Å; V32-F60 HydrophobicContact CG2-CE1 4.12Å; V32-F60 HydrophobicContact CG2-CE2 4.27Å; V32-F60 HydrophobicContact CG2-CG 3.99Å; V32-F60 HydrophobicContact CG2-CZ 4.28Å; V32-A63 HydrophobicContact CG1-CB 3.66Å; V32-A63 HydrophobicContact CG2-CB 4.47Å
33E97.8Very high98.3Very high126 Ų12654.3 Ų54.359%0.58928%0.281SS*.G310 helixtrans-63.5-27.8-178.8-53.879.3-171.700111.9K31 L35 E36K31-E33 VanDerWaalsContact C-N 3.28Å; K31-E33 WeakPolarHBondContact CB-OE2 3.14Å; K31-E33 PolarHBondContact O-N 2.8Å; E33-L35 PolarHBondContact O-N 2.89Å; E33-E36 PolarHBondContact O-N 2.76Å
34Q98.2Very high98.2Very high38 Ų3851.3 Ų51.318%0.17825%0.251CS..G310 helixtrans-68.8-12.9177.2-60.2179.3-91.700112.9A28 V29 K31 V32 E36 E37A28-Q34 PolarHBondContact O-NE2 2.85Å; A28-Q34 VanDerWaalsContact O-NE2 3.08Å; V29-Q34 HydrophobicContact CG1-CB 4.25Å; K31-Q34 HydrophobicContact CB-CG 4.48Å; K31-Q34 WeakPolarHBondContact O-CB 3.2Å; K31-Q34 PolarHBondContact O-N 3.2Å; V32-Q34 PolarHBondContact O-N 3.4Å; Q34-E36 PolarHBondContact O-N 3.18Å; Q34-E37 WeakPolarHBondContact O-CB 3.44Å; Q34-E37 PolarHBondContact O-N 3.11Å; Q34-E37 VanDerWaalsContact O-N 3.14Å
35L98.5Very high98Very high22 Ų2250.2 Ų50.212%0.11525%0.246CC..G310 helixtrans-65-22.6173.8-63178000112.1V29 V32 E33 E37 I38 L41 F60 A63 L64 L69V29-L35 HydrophobicContact CG1-CD2 3.93Å; V32-L35 HydrophobicContact CG1-CD1 4.3Å; V32-L35 VanDerWaalsContact O-CB 3.23Å; V32-L35 WeakPolarHBondContact O-CB 3.17Å; V32-L35 VanDerWaalsContact O-CG 3.24Å; V32-L35 WeakPolarHBondContact O-CG 3.24Å; V32-L35 PolarHBondContact O-N 2.81Å; E33-L35 PolarHBondContact O-N 2.89Å; L35-E37 VanDerWaalsContact C-N 3.26Å; L35-I38 HydrophobicContact CD2-CD1 4.05Å; L35-I38 WeakPolarHBondContact O-CG1 3.3Å; L35-L41 HydrophobicContact CD2-CD1 4.49Å; L35-L41 HydrophobicContact CD2-CD2 4.14Å; L35-F60 HydrophobicContact CD1-CD1 4.14Å; L35-F60 HydrophobicContact CD1-CE1 4.22Å; L35-F60 HydrophobicContact CD2-CE1 4.16Å; L35-F60 HydrophobicContact CG-CE1 4.16Å; L35-A63 HydrophobicContact CD1-CB 4.13Å; L35-L64 HydrophobicContact CD1-CD2 3.7Å; L35-L64 HydrophobicContact CD1-CG 4.35Å; L35-L64 HydrophobicContact CD2-CD2 3.96Å; L35-L69 HydrophobicContact CD2-CD2 4.43Å
36E97.3Very high97.6Very high179 Ų17946.8 Ų46.884%0.83624%0.239SC*.G310 helixtrans-77.2-13.9175.8-60.1-176.3173.600112.6E33 Q34E33-E36 PolarHBondContact O-N 2.76Å; Q34-E36 PolarHBondContact O-N 3.18Å
37E97.6Very high97.2Very high102 Ų10248.9 Ų48.948%0.47724%0.244SC..G310 helixtrans-92.8-4.6-177-58.5178.3-146.700113.4K2 Q34 L35K2-E37 VanDerWaalsContact CB-O 3.28Å; K2-E37 WeakPolarHBondContact CB-O 3.23Å; K2-E37 WeakPolarHBondContact CD-O 3.14Å; Q34-E37 WeakPolarHBondContact O-CB 3.44Å; Q34-E37 PolarHBondContact O-N 3.11Å; Q34-E37 VanDerWaalsContact O-N 3.14Å; L35-E37 VanDerWaalsContact C-N 3.26Å
38I98.6Very high97Very high12 Ų1248.2 Ų48.26%0.06224%0.241CC..  trans-126.3154.2-169.562.2175.3000112.3K2 I27 V29 L35 L41 L69K2-I38 HydrophobicContact CB-CG2 4.37Å; K2-I38 CarbonylContact O-C 3.59Å; K2-I38 WeakPolarHBondContact O-CA 2.96Å; I27-I38 HydrophobicContact CB-CG2 4.14Å; I27-I38 HydrophobicContact CD1-CG2 4.04Å; I27-I38 HydrophobicContact CG1-CG2 4.46Å; V29-I38 HydrophobicContact CG2-CD1 3.9Å; L35-I38 HydrophobicContact CD2-CD1 4.05Å; L35-I38 WeakPolarHBondContact O-CG1 3.3Å; I38-L41 HydrophobicContact CD1-CB 4.19Å; I38-L41 HydrophobicContact CD1-CD1 3.97Å; I38-L69 HydrophobicContact CD1-CD2 3.7Å; I38-L69 HydrophobicContact CG1-CD1 4.4Å; I38-L69 HydrophobicContact CG1-CD2 3.94Å; I38-L69 WeakPolarHBondContact O-CD1 3.29Å
39E98.5Very high96.7Very high94 Ų9450.1 Ų50.144%0.43925%0.249SC..SBendtrans-104.6-13.5-178.7-65.9163.6-89.700112.3M1 K2 L69 P70 V183M1-E39 WeakPolarHBondContact CA-OE1 3.5Å; M1-E39 WeakPolarHBondContact CB-OE1 3.49Å; M1-E39 WeakPolarHBondContact CG-OE1 3.44Å; M1-E39 WeakPolarHBondContact CG-OE2 3.49Å; K2-E39 PolarHBondContact N-OE1 2.69Å; K2-E39 PolarHBondContact O-N 3.36Å; E39-L69 VanDerWaalsContact C-CD1 3.44Å; E39-L69 WeakPolarHBondContact O-CD1 3.31Å; E39-P70 VanDerWaalsContact O-CD 3.3Å; E39-P70 WeakPolarHBondContact O-CD 3.49Å; E39-V183 HydrophobicContact CB-CG1 3.94Å; E39-V183 WeakPolarHBondContact O-CG1 3.25Å
40G98.7Very high96.6Very high0 Ų053 Ų530%027%0.267CS..EExtended strand (participates in β ladder)trans-156.9156.4172.900000111.1G4 P70G4-G40 PolarHBondContact N-O 3.47Å; G40-P70 WeakPolarHBondContact CA-O 3.35Å
41L98.8Very high96.5Very high0 Ų047 Ų470%024%0.24CC..EExtended strand (participates in β ladder)trans-127.2128-178.5-179.769.8000112.3G4 L6 V29 L35 I38 L43 L64 L69 P70 M71 F72G4-L41 CarbonylContact O-C 3.58Å; G4-L41 WeakPolarHBondContact O-CA 3.2Å; L6-L41 HydrophobicContact CB-CD1 4.24Å; V29-L41 HydrophobicContact CB-CD1 4.43Å; V29-L41 HydrophobicContact CG2-CD1 4.21Å; L35-L41 HydrophobicContact CD2-CD1 4.49Å; L35-L41 HydrophobicContact CD2-CD2 4.14Å; I38-L41 HydrophobicContact CD1-CB 4.19Å; I38-L41 HydrophobicContact CD1-CD1 3.97Å; L41-L43 HydrophobicContact CD2-CD1 4.26Å; L41-L43 HydrophobicContact CG-CD1 4.31Å; L41-L64 HydrophobicContact CD2-CD1 3.97Å; L41-L64 HydrophobicContact CD2-CD2 3.53Å; L41-L64 HydrophobicContact CD2-CG 4.43Å; L41-L69 HydrophobicContact CB-CD2 3.55Å; L41-L69 HydrophobicContact CB-CG 4.37Å; L41-P70 PolarHBondContact N-O 2.9Å; L41-M71 HydrophobicContact CB-CG 4.42Å; L41-M71 CarbonylContact O-C 3.49Å; L41-M71 WeakPolarHBondContact O-CA 3.31Å; L41-F72 PolarHBondContact O-N 3.06Å
42I98.8Very high96.4Very high0 Ų041.8 Ų41.80%022%0.217CC..EExtended strand (participates in β ladder)trans-95127.6168.6-52.5-175.9000109.3I3 G4 V5 L6 I19 F72 T175 F178I3-I42 HydrophobicContact CG2-CD1 4.4Å; I3-I42 HydrophobicContact CG2-CG1 4.23Å; G4-I42 PolarHBondContact O-N 2.88Å; V5-I42 WeakPolarHBondContact CA-O 3.49Å; V5-I42 HydrophobicContact CG2-CB 4.35Å; L6-I42 PolarHBondContact N-O 3.36Å; I19-I42 HydrophobicContact CD1-CD1 3.89Å; I19-I42 HydrophobicContact CG1-CD1 3.97Å; I42-F72 CarbonylContact C-O 3.59Å; I42-F72 VanDerWaalsContact CA-O 3.3Å; I42-F72 WeakPolarHBondContact CA-O 3.43Å; I42-F72 HydrophobicContact CD1-CD1 4.07Å; I42-F72 HydrophobicContact CG1-CB 4.31Å; I42-F72 HydrophobicContact CG1-CD1 4.07Å; I42-F72 HydrophobicContact CG2-CD1 3.98Å; I42-F72 HydrophobicContact CG2-CG 4.49Å; I42-T175 HydrophobicContact CD1-CG2 4.1Å; I42-F178 HydrophobicContact CD1-CD1 4.47Å; I42-F178 HydrophobicContact CG1-CD1 4.19Å; I42-F178 HydrophobicContact CG1-CE1 3.94Å
43L98.4Very high96.4Very high0 Ų049.1 Ų49.10%024%0.24CC..EExtended strand (participates in β ladder)trans-98.2110169.4-65.390.2000107.7L6 L41 M55 M71 F72 G73 T74 G77 V80 L81 L92L6-L43 HydrophobicContact CD2-CD2 4.33Å; L6-L43 HydrophobicContact CD2-CG 4.43Å; L41-L43 HydrophobicContact CD2-CD1 4.26Å; L41-L43 HydrophobicContact CG-CD1 4.31Å; L43-M55 HydrophobicContact CD2-CE 4.41Å; L43-M71 HydrophobicContact CD1-CB 3.85Å; L43-M71 HydrophobicContact CD1-CG 4.26Å; L43-M71 HydrophobicContact CD1-SD 4.29Å; L43-F72 PolarHBondContact N-O 3.46Å; L43-G73 WeakPolarHBondContact O-CA 3.3Å; L43-T74 PolarHBondContact O-N 3.48Å; L43-T74 VanDerWaalsContact O-N 3.1Å; L43-G77 WeakPolarHBondContact O-CA 3.44Å; L43-V80 HydrophobicContact CD2-CB 4.16Å; L43-V80 HydrophobicContact CD2-CG1 3.4Å; L43-V80 VanDerWaalsContact CD2-CG1 3.4Å; L43-L81 HydrophobicContact CD1-CD1 4.39Å; L43-L81 HydrophobicContact CD1-CD2 3.95Å; L43-L81 HydrophobicContact CD1-CG 4.29Å; L43-L81 HydrophobicContact CD2-CD2 4.39Å; L43-L92 HydrophobicContact CD2-CD1 3.88Å
44P97.6Very high96.4Very high0 Ų044.9 Ų44.90%022%0.222CC..  trans-74166-16932.3-38000112.5L6 Q9 T74 G77L6-P44 WeakPolarHBondContact O-CD 3.41Å; L6-P44 WeakPolarHBondContact O-CG 3.25Å; Q9-P44 VanDerWaalsContact O-CG 3.27Å; Q9-P44 WeakPolarHBondContact O-CG 3.36Å; P44-T74 CarbonylContact C-O 3.55Å; P44-G77 PolarHBondContact O-N 2.91Å
45G93.2Very high96.4Very high3 Ų343 Ų433%0.03121%0.213CC..SBendtrans-63.4167.3164.600000113G10 T74G10-G45 WeakPolarHBondContact CA-O 3.37Å; G45-T74 VanDerWaalsContact CA-O 3.3Å; G45-T74 WeakPolarHBondContact CA-O 3.33Å; G45-T74 PolarHBondContact N-O 2.67Å; G45-T74 PolarHBondContact N-OG1 3.18Å
46G90Very high96.3Very high32 Ų3245.9 Ų45.933%0.3323%0.228SC..SBendtrans142.1-134.3-178.500000112.7
47E91.2Very high96.3Very high60 Ų6043 Ų4328%0.2822%0.218SC..  trans-113.8112.1177.2-155.5-63.2133.700109.8T49 T50 L51E47-T49 VanDerWaalsContact CD-N 3.28Å; E47-T49 PolarHBondContact O-N 2.87Å; E47-T49 WeakPolarHBondContact OE1-CB 3.32Å; E47-T49 PolarHBondContact OE1-N 2.83Å; E47-T49 VanDerWaalsContact OE1-N 3.07Å; E47-T49 PolarHBondContact OE1-OG1 2.9Å; E47-T49 VanDerWaalsContact OE2-CA 3.25Å; E47-T49 WeakPolarHBondContact OE2-CA 3.4Å; E47-T49 WeakPolarHBondContact OE2-CB 3.16Å; E47-T49 PolarHBondContact OE2-N 2.97Å; E47-T50 PolarHBondContact O-N 3.33Å; E47-T50 WeakPolarHBondContact OE2-CB 3.24Å; E47-T50 PolarHBondContact OE2-N 2.77Å; E47-T50 PolarHBondContact OE2-OG1 3.49Å; E47-L51 WeakPolarHBondContact O-CB 3.49Å; E47-L51 PolarHBondContact O-N 2.99Å
48S93.2Very high96.3Very high5 Ų544.2 Ų44.24%0.03522%0.219CC..Hα-helixtrans-66.3-31.1-172.161.40000114.1L51 R52 R101S48-L51 PolarHBondContact O-N 3.48Å; S48-R52 WeakPolarHBondContact O-CB 3.27Å; S48-R52 WeakPolarHBondContact O-CD 3.32Å; S48-R52 WeakPolarHBondContact O-CG 3.3Å; S48-R52 PolarHBondContact O-N 3.09Å; S48-R101 PolarHBondContact OG-NH1 2.78Å
49T93Very high96.3Very high77 Ų7745 Ų4547%0.47223%0.231SC..Hα-helixtrans-66.8-40.5178-42.70000111.7E47 R53 R101E47-T49 VanDerWaalsContact CD-N 3.28Å; E47-T49 PolarHBondContact O-N 2.87Å; E47-T49 WeakPolarHBondContact OE1-CB 3.32Å; E47-T49 PolarHBondContact OE1-N 2.83Å; E47-T49 VanDerWaalsContact OE1-N 3.07Å; E47-T49 PolarHBondContact OE1-OG1 2.9Å; E47-T49 VanDerWaalsContact OE2-CA 3.25Å; E47-T49 WeakPolarHBondContact OE2-CA 3.4Å; E47-T49 WeakPolarHBondContact OE2-CB 3.16Å; E47-T49 PolarHBondContact OE2-N 2.97Å; T49-R53 WeakPolarHBondContact O-CB 3.4Å; T49-R53 PolarHBondContact O-N 2.96Å; T49-R101 PolarHBondContact OG1-NH1 2.9Å
50T95.5Very high96.3Very high61 Ų6140.6 Ų40.637%0.37421%0.21SC..Hα-helixtrans-70.1-45.8177.3-54.80000109.1Q9 E47 R52 R53 L54Q9-T50 HydrophobicContact CG-CG2 4.28Å; E47-T50 PolarHBondContact O-N 3.33Å; E47-T50 WeakPolarHBondContact OE2-CB 3.24Å; E47-T50 PolarHBondContact OE2-N 2.77Å; E47-T50 PolarHBondContact OE2-OG1 3.49Å; T50-R52 PolarHBondContact O-N 2.79Å; T50-R53 PolarHBondContact O-N 2.84Å; T50-L54 HydrophobicContact CG2-CD1 4.07Å; T50-L54 WeakPolarHBondContact O-CG 3.39Å; T50-L54 PolarHBondContact O-N 2.89Å
51L95.7Very high96.2Very high0 Ų043.4 Ų43.40%022%0.222CC..Hα-helixtrans-56.7-49.2174.8-168.257.9000110.5L6 L8 E47 S48 R53 L54 M55 V80L6-L51 HydrophobicContact CD2-CD1 3.95Å; L6-L51 HydrophobicContact CG-CD1 4.46Å; L8-L51 HydrophobicContact CB-CD1 4.1Å; E47-L51 WeakPolarHBondContact O-CB 3.49Å; E47-L51 PolarHBondContact O-N 2.99Å; S48-L51 PolarHBondContact O-N 3.48Å; L51-R53 PolarHBondContact O-N 2.82Å; L51-L54 PolarHBondContact O-N 3.45Å; L51-M55 HydrophobicContact CD1-SD 4.47Å; L51-M55 HydrophobicContact CG-SD 3.94Å; L51-M55 WeakPolarHBondContact O-CB 3.28Å; L51-M55 WeakPolarHBondContact O-CG 3.24Å; L51-M55 PolarHBondContact O-N 2.89Å; L51-V80 HydrophobicContact CD2-CG2 3.92Å; L51-V80 HydrophobicContact CG-CG2 4.34Å
52R96.3Very high96.2Very high27 Ų2748 Ų4810%0.10224%0.244CC..Hα-helixtrans-59.8-44.7175.2-71169.6-173.8-147.9-13.4113.3S48 T50 L54 M55 N56 I79 V80 Y91S48-R52 WeakPolarHBondContact O-CB 3.27Å; S48-R52 WeakPolarHBondContact O-CD 3.32Å; S48-R52 WeakPolarHBondContact O-CG 3.3Å; S48-R52 PolarHBondContact O-N 3.09Å; T50-R52 PolarHBondContact O-N 2.79Å; R52-L54 VanDerWaalsContact C-N 3.33Å; R52-L54 PolarHBondContact O-N 3.26Å; R52-M55 PolarHBondContact O-N 2.79Å; R52-N56 VanDerWaalsContact O-CG 3.23Å; R52-N56 PolarHBondContact O-N 2.87Å; R52-N56 PolarHBondContact O-ND2 3.45Å; R52-N56 PolarHBondContact O-OD1 3.23Å; R52-I79 PolarHBondContact NH2-O 3.48Å; R52-V80 HydrophobicContact CG-CG2 4.19Å; R52-Y91 HydrophobicContact CB-CD2 4.33Å; R52-Y91 HydrophobicContact CB-CE1 4.34Å; R52-Y91 HydrophobicContact CB-CE2 3.82Å; R52-Y91 HydrophobicContact CG-CD1 3.88Å; R52-Y91 HydrophobicContact CG-CD2 3.76Å; R52-Y91 HydrophobicContact CG-CE1 3.81Å; R52-Y91 HydrophobicContact CG-CE2 3.71Å; R52-Y91 HydrophobicContact CG-CG 3.84Å; R52-Y91 PolarHBondContact O-OH 2.92Å; R52-Y91 VanDerWaalsContact O-OH 3.04Å
53R97.1Very high96.1Very high193 Ų19349.5 Ų49.573%0.72826%0.256SS*.Hα-helixtrans-59.3-46.4178.2178.3-178.5169.1-176.5-2.6111.1T49 T50 L51 N56 L57T49-R53 WeakPolarHBondContact O-CB 3.4Å; T49-R53 PolarHBondContact O-N 2.96Å; T50-R53 PolarHBondContact O-N 2.84Å; L51-R53 PolarHBondContact O-N 2.82Å; R53-N56 PolarHBondContact O-N 3.25Å; R53-L57 WeakPolarHBondContact O-CB 3.47Å; R53-L57 PolarHBondContact O-N 2.8Å
54L97.7Very high96.1Very high37 Ų3749.5 Ų49.519%0.19426%0.256CS..Hα-helixtrans-69.3-39179.2-65171.5000111.4L8 Q9 T50 L51 R52 N56 L57 Y58L8-L54 HydrophobicContact CB-CB 4.03Å; L8-L54 HydrophobicContact CB-CD1 4.04Å; L8-L54 HydrophobicContact CD1-CB 3.96Å; L8-L54 HydrophobicContact CG-CB 4.46Å; L8-L54 VanDerWaalsContact O-CD1 3.26Å; L8-L54 WeakPolarHBondContact O-CD1 3.33Å; Q9-L54 HydrophobicContact CB-CD1 4.28Å; T50-L54 HydrophobicContact CG2-CD1 4.07Å; T50-L54 WeakPolarHBondContact O-CG 3.39Å; T50-L54 PolarHBondContact O-N 2.89Å; L51-L54 PolarHBondContact O-N 3.45Å; R52-L54 VanDerWaalsContact C-N 3.33Å; R52-L54 PolarHBondContact O-N 3.26Å; L54-N56 VanDerWaalsContact C-N 3.33Å; L54-N56 PolarHBondContact O-N 3.08Å; L54-L57 PolarHBondContact O-N 3.15Å; L54-Y58 HydrophobicContact CB-CD2 4.29Å; L54-Y58 HydrophobicContact CB-CE2 4.3Å; L54-Y58 HydrophobicContact CD2-CE2 4Å; L54-Y58 WeakPolarHBondContact O-CD2 3.48Å; L54-Y58 PolarHBondContact O-N 3.32Å
55M98.3Very high96.2Very high0 Ų052.5 Ų52.50%027%0.27CS..Hα-helixtrans-61.7-40.8175.5-73170.879.300112.1L6 L8 L43 L51 R52 G59 F60 L64 V80 Y91 L92L6-M55 HydrophobicContact CD2-CE 4.04Å; L6-M55 HydrophobicContact CD2-CG 3.93Å; L6-M55 HydrophobicContact CD2-SD 3.81Å; L8-M55 HydrophobicContact CD1-CB 4.38Å; L8-M55 HydrophobicContact CD1-CG 3.63Å; L43-M55 HydrophobicContact CD2-CE 4.41Å; L51-M55 HydrophobicContact CD1-SD 4.47Å; L51-M55 HydrophobicContact CG-SD 3.94Å; L51-M55 WeakPolarHBondContact O-CB 3.28Å; L51-M55 WeakPolarHBondContact O-CG 3.24Å; L51-M55 PolarHBondContact O-N 2.89Å; R52-M55 PolarHBondContact O-N 2.79Å; M55-G59 PolarHBondContact O-N 2.78Å; M55-G59 VanDerWaalsContact O-N 3.09Å; M55-F60 HydrophobicContact CB-CB 3.93Å; M55-F60 HydrophobicContact CE-CB 4.29Å; M55-F60 HydrophobicContact CG-CB 4.03Å; M55-F60 PolarHBondContact O-N 3.17Å; M55-L64 HydrophobicContact CE-CD1 3.55Å; M55-V80 HydrophobicContact CE-CG1 3.92Å; M55-V80 HydrophobicContact SD-CG1 3.85Å; M55-Y91 HydrophobicContact CB-CE1 4.4Å; M55-Y91 VanDerWaalsContact CB-OH 3.3Å; M55-Y91 WeakPolarHBondContact CB-OH 3.38Å; M55-Y91 HydrophobicContact CE-CE1 3.84Å; M55-Y91 HydrophobicContact SD-CE1 3.86Å; M55-L92 HydrophobicContact CE-CD1 3.99Å; M55-L92 HydrophobicContact CE-CD2 3.96Å; M55-L92 HydrophobicContact CE-CG 4.27Å
56N97.6Very high96.4Very high81 Ų8158.9 Ų58.943%0.43330%0.304SS..Hα-helixtrans-63.9-45.6172.4-67.1-14.2000111.1R52 R53 L54 Y58 G59 K61 Y91R52-N56 VanDerWaalsContact O-CG 3.23Å; R52-N56 PolarHBondContact O-N 2.87Å; R52-N56 PolarHBondContact O-ND2 3.45Å; R52-N56 PolarHBondContact O-OD1 3.23Å; R53-N56 PolarHBondContact O-N 3.25Å; L54-N56 VanDerWaalsContact C-N 3.33Å; L54-N56 PolarHBondContact O-N 3.08Å; N56-Y58 VanDerWaalsContact C-N 3.28Å; N56-Y58 PolarHBondContact O-N 2.84Å; N56-G59 PolarHBondContact O-N 3.03Å; N56-K61 WeakPolarHBondContact OD1-CD 3.23Å; N56-Y91 PolarHBondContact OD1-OH 2.86Å
57L97.5Very high96.7Very high119 Ų11958.7 Ų58.762%0.62330%0.297SS*.Hα-helixtrans-61.1-36.9-177.9-178.763000112.6R53 L54R53-L57 WeakPolarHBondContact O-CB 3.47Å; R53-L57 PolarHBondContact O-N 2.8Å; L54-L57 PolarHBondContact O-N 3.15Å
58Y97.5Very high96.9Very high127 Ų12761 Ų6150%0.49832%0.315SS..THydrogen-bonded Turntrans-101.99-176.7-60.5-59.6000113.9L8 V32 L54 N56 F60L8-Y58 HydrophobicContact CD1-CD2 4.43Å; L8-Y58 HydrophobicContact CD2-CD2 3.61Å; L8-Y58 HydrophobicContact CD2-CE2 4.02Å; V32-Y58 WeakPolarHBondContact CG2-O 3.43Å; L54-Y58 HydrophobicContact CB-CD2 4.29Å; L54-Y58 HydrophobicContact CB-CE2 4.3Å; L54-Y58 HydrophobicContact CD2-CE2 4Å; L54-Y58 WeakPolarHBondContact O-CD2 3.48Å; L54-Y58 PolarHBondContact O-N 3.32Å; N56-Y58 VanDerWaalsContact C-N 3.28Å; N56-Y58 PolarHBondContact O-N 2.84Å; Y58-F60 PolarHBondContact O-N 2.99Å
59G97.4Very high97.2Very high30 Ų3061.5 Ų61.531%0.30932%0.318SS..THydrogen-bonded Turntrans75.814.5174.700000115.8M55 N56M55-G59 PolarHBondContact O-N 2.78Å; M55-G59 VanDerWaalsContact O-N 3.09Å; N56-G59 PolarHBondContact O-N 3.03Å
60F98.5Very high97.4Very high0 Ų058.2 Ų58.20%030%0.298CS..Hα-helixtrans-73.3-27.9179.1-80.5-79.7000113.6L6 L8 V29 K31 V32 L35 M55 Y58 A63 L64L6-F60 HydrophobicContact CD1-CD1 3.91Å; L6-F60 HydrophobicContact CD1-CD2 4.31Å; L6-F60 HydrophobicContact CD1-CE1 3.79Å; L6-F60 HydrophobicContact CD1-CE2 4.19Å; L6-F60 HydrophobicContact CD1-CG 4.16Å; L6-F60 HydrophobicContact CD1-CZ 3.91Å; L8-F60 HydrophobicContact CD1-CD2 3.82Å; L8-F60 HydrophobicContact CD1-CE2 4.11Å; L8-F60 HydrophobicContact CD2-CE2 4.09Å; L8-F60 HydrophobicContact CG-CE2 4.42Å; V29-F60 HydrophobicContact CG1-CE1 3.66Å; V29-F60 HydrophobicContact CG1-CZ 3.81Å; K31-F60 WeakPolarHBondContact O-CZ 3.45Å; V32-F60 HydrophobicContact CG2-CD1 3.98Å; V32-F60 HydrophobicContact CG2-CD2 4.12Å; V32-F60 HydrophobicContact CG2-CE1 4.12Å; V32-F60 HydrophobicContact CG2-CE2 4.27Å; V32-F60 HydrophobicContact CG2-CG 3.99Å; V32-F60 HydrophobicContact CG2-CZ 4.28Å; L35-F60 HydrophobicContact CD1-CD1 4.14Å; L35-F60 HydrophobicContact CD1-CE1 4.22Å; L35-F60 HydrophobicContact CD2-CE1 4.16Å; L35-F60 HydrophobicContact CG-CE1 4.16Å; M55-F60 HydrophobicContact CB-CB 3.93Å; M55-F60 HydrophobicContact CE-CB 4.29Å; M55-F60 HydrophobicContact CG-CB 4.03Å; M55-F60 PolarHBondContact O-N 3.17Å; Y58-F60 PolarHBondContact O-N 2.99Å; F60-A63 PolarHBondContact O-N 3.42Å; F60-L64 HydrophobicContact CB-CD1 4.28Å; F60-L64 HydrophobicContact CD1-CD1 4.35Å; F60-L64 HydrophobicContact CD1-CG 4.49Å; F60-L64 VanDerWaalsContact O-CB 3.28Å; F60-L64 WeakPolarHBondContact O-CB 3.33Å; F60-L64 VanDerWaalsContact O-CG 3.24Å; F60-L64 WeakPolarHBondContact O-CG 3.42Å; F60-L64 PolarHBondContact O-N 3.43Å
61K98.1Very high97.6Very high59 Ų5955.3 Ų55.326%0.25728%0.28SS..Hα-helixtrans-58.9-58.2-175.2-176.3-172.1174.4-174.20110.5N56 A63 L64 Q65 Y91 L92N56-K61 WeakPolarHBondContact OD1-CD 3.23Å; K61-A63 PolarHBondContact O-N 2.87Å; K61-L64 PolarHBondContact O-N 2.81Å; K61-Q65 WeakPolarHBondContact O-CB 3.21Å; K61-Q65 VanDerWaalsContact O-CG 3.3Å; K61-Q65 WeakPolarHBondContact O-CG 3.3Å; K61-Q65 PolarHBondContact O-N 3.39Å; K61-Y91 HydrophobicContact CD-CD2 4.44Å; K61-Y91 HydrophobicContact CD-CE2 3.73Å; K61-Y91 HydrophobicContact CG-CE1 4.22Å; K61-Y91 HydrophobicContact CG-CE2 4.03Å; K61-L92 HydrophobicContact CG-CD2 4.47Å
62E97.2Very high97.7Very high97 Ų9755.3 Ų55.345%0.45328%0.28SS..Hα-helixtrans-66.1-40.2-177.5-65.170.9-154.400110.9L64 Q65 N66E62-L64 PolarHBondContact O-N 3.44Å; E62-Q65 PolarHBondContact O-N 2.91Å; E62-N66 PolarHBondContact O-N 3.42Å; E62-N66 VanDerWaalsContact O-N 3.14Å; E62-N66 PolarHBondContact O-ND2 3.29Å
63A98.3Very high97.8Very high32 Ų3254 Ų5426%0.26428%0.275SS..Hα-helixtrans-60.8-47.4178.200000111.7V32 L35 F60 K61 N66 S67V32-A63 HydrophobicContact CG1-CB 3.66Å; V32-A63 HydrophobicContact CG2-CB 4.47Å; L35-A63 HydrophobicContact CD1-CB 4.13Å; F60-A63 PolarHBondContact O-N 3.42Å; K61-A63 PolarHBondContact O-N 2.87Å; A63-N66 PolarHBondContact O-N 2.76Å; A63-S67 VanDerWaalsContact O-CB 3.27Å; A63-S67 WeakPolarHBondContact O-CB 3.33Å; A63-S67 PolarHBondContact O-N 3.15Å
64L98.5Very high97.9Very high0 Ų044.8 Ų44.80%024%0.24CC..Hα-helixtrans-74-36.4-179.1-65.3176.6000112.3L35 L41 M55 F60 K61 E62 N66 S67 M71 L92 K94L35-L64 HydrophobicContact CD1-CD2 3.7Å; L35-L64 HydrophobicContact CD1-CG 4.35Å; L35-L64 HydrophobicContact CD2-CD2 3.96Å; L41-L64 HydrophobicContact CD2-CD1 3.97Å; L41-L64 HydrophobicContact CD2-CD2 3.53Å; L41-L64 HydrophobicContact CD2-CG 4.43Å; M55-L64 HydrophobicContact CE-CD1 3.55Å; F60-L64 HydrophobicContact CB-CD1 4.28Å; F60-L64 HydrophobicContact CD1-CD1 4.35Å; F60-L64 HydrophobicContact CD1-CG 4.49Å; F60-L64 VanDerWaalsContact O-CB 3.28Å; F60-L64 WeakPolarHBondContact O-CB 3.33Å; F60-L64 VanDerWaalsContact O-CG 3.24Å; F60-L64 WeakPolarHBondContact O-CG 3.42Å; F60-L64 PolarHBondContact O-N 3.43Å; K61-L64 PolarHBondContact O-N 2.81Å; E62-L64 PolarHBondContact O-N 3.44Å; L64-N66 VanDerWaalsContact C-N 3.26Å; L64-N66 PolarHBondContact O-N 3.07Å; L64-S67 WeakPolarHBondContact O-CB 3.32Å; L64-S67 PolarHBondContact O-N 3.16Å; L64-S67 VanDerWaalsContact O-N 3.1Å; L64-M71 HydrophobicContact CB-CE 4.03Å; L64-M71 HydrophobicContact CD2-CE 3.66Å; L64-M71 HydrophobicContact CD2-SD 4.49Å; L64-M71 HydrophobicContact CG-CE 4.38Å; L64-L92 HydrophobicContact CB-CD1 3.95Å; L64-L92 HydrophobicContact CB-CD2 4Å; L64-L92 HydrophobicContact CD1-CD1 3.98Å; L64-K94 WeakPolarHBondContact O-CE 3.44Å; L64-K94 PolarHBondContact O-NZ 2.75Å
65Q97.9Very high97.8Very high63 Ų6343.4 Ų43.429%0.29423%0.234SC..Hα-helixtrans-57.5-39.2173.5-80.3-177.7-30.100112.2K61 E62 Y91 L92 K94K61-Q65 WeakPolarHBondContact O-CB 3.21Å; K61-Q65 VanDerWaalsContact O-CG 3.3Å; K61-Q65 WeakPolarHBondContact O-CG 3.3Å; K61-Q65 PolarHBondContact O-N 3.39Å; E62-Q65 PolarHBondContact O-N 2.91Å; Q65-Y91 PolarHBondContact NE2-O 2.88Å; Q65-L92 HydrophobicContact CG-CD2 4.12Å; Q65-K94 PolarHBondContact O-NZ 2.89Å
66N97.6Very high97.7Very high137 Ų13743.5 Ų43.573%0.73323%0.234SC*.Hα-helixtrans-85.4-11.3177.2-66.1-56000113.9E62 A63 L64E62-N66 PolarHBondContact O-N 3.42Å; E62-N66 VanDerWaalsContact O-N 3.14Å; E62-N66 PolarHBondContact O-ND2 3.29Å; A63-N66 PolarHBondContact O-N 2.76Å; L64-N66 VanDerWaalsContact C-N 3.26Å; L64-N66 PolarHBondContact O-N 3.07Å
67S97Very high97.7Very high28 Ų2839.7 Ų39.720%0.19621%0.214CC..  trans-77.1143.2-176.2-177.90000113.3A63 L64 L69 K94A63-S67 VanDerWaalsContact O-CB 3.27Å; A63-S67 WeakPolarHBondContact O-CB 3.33Å; A63-S67 PolarHBondContact O-N 3.15Å; L64-S67 WeakPolarHBondContact O-CB 3.32Å; L64-S67 PolarHBondContact O-N 3.16Å; L64-S67 VanDerWaalsContact O-N 3.1Å; S67-L69 WeakPolarHBondContact OG-CB 3.41Å; S67-L69 PolarHBondContact OG-N 3.29Å; S67-K94 PolarHBondContact O-NZ 3.26Å
68T96.2Very high97.7Very high107 Ų10734 Ų3466%0.65618%0.184SC*.  trans-94.77.7168.554.90000112.7K158T68-K158 VanDerWaalsContact CB-NZ 3.34Å; T68-K158 VanDerWaalsContact O-CD 3.29Å; T68-K158 WeakPolarHBondContact O-CD 3.49Å; T68-K158 WeakPolarHBondContact O-CE 3.48Å; T68-K158 PolarHBondContact O-NZ 3.49Å
69L97.9Very high97.7Very high16 Ų1628.5 Ų28.58%0.08416%0.163CC..  trans-61134178.6-167.368.4000110.2L35 I38 E39 L41 S67 M71 Y159L35-L69 HydrophobicContact CD2-CD2 4.43Å; I38-L69 HydrophobicContact CD1-CD2 3.7Å; I38-L69 HydrophobicContact CG1-CD1 4.4Å; I38-L69 HydrophobicContact CG1-CD2 3.94Å; I38-L69 WeakPolarHBondContact O-CD1 3.29Å; E39-L69 VanDerWaalsContact C-CD1 3.44Å; E39-L69 WeakPolarHBondContact O-CD1 3.31Å; L41-L69 HydrophobicContact CB-CD2 3.55Å; L41-L69 HydrophobicContact CB-CG 4.37Å; S67-L69 WeakPolarHBondContact OG-CB 3.41Å; S67-L69 PolarHBondContact OG-N 3.29Å; L69-M71 HydrophobicContact CB-CE 4.26Å; L69-M71 WeakPolarHBondContact O-CG 3.41Å; L69-Y159 WeakPolarHBondContact O-CE1 3.45Å
70P98.7Very high97.7Very high8 Ų827 Ų275%0.05215%0.148CC..  trans-54.7137.1166.3-2534.3000111E39 G40 L41 K158 F178 V183 A186E39-P70 VanDerWaalsContact O-CD 3.3Å; E39-P70 WeakPolarHBondContact O-CD 3.49Å; G40-P70 WeakPolarHBondContact CA-O 3.35Å; L41-P70 PolarHBondContact N-O 2.9Å; P70-K158 VanDerWaalsContact CA-O 3.29Å; P70-K158 WeakPolarHBondContact CA-O 3.27Å; P70-K158 HydrophobicContact CB-CB 4.1Å; P70-K158 HydrophobicContact CG-CB 4.2Å; P70-K158 HydrophobicContact CG-CD 4.25Å; P70-F178 HydrophobicContact CB-CE2 4.02Å; P70-F178 HydrophobicContact CB-CZ 4.2Å; P70-V183 HydrophobicContact CB-CG2 3.93Å; P70-V183 HydrophobicContact CG-CG2 4.35Å; P70-A186 HydrophobicContact CG-CB 3.57Å
71M98.8Very high97.7Very high0 Ų027 Ų270%015%0.148CC..EExtended strand (participates in β ladder)trans-132.5139-178.1-56.9179.2-167.200112.4L41 L43 L64 L69 L81 L92 K94 K158 Y159 L160L41-M71 HydrophobicContact CB-CG 4.42Å; L41-M71 CarbonylContact O-C 3.49Å; L41-M71 WeakPolarHBondContact O-CA 3.31Å; L43-M71 HydrophobicContact CD1-CB 3.85Å; L43-M71 HydrophobicContact CD1-CG 4.26Å; L43-M71 HydrophobicContact CD1-SD 4.29Å; L64-M71 HydrophobicContact CB-CE 4.03Å; L64-M71 HydrophobicContact CD2-CE 3.66Å; L64-M71 HydrophobicContact CD2-SD 4.49Å; L64-M71 HydrophobicContact CG-CE 4.38Å; L69-M71 HydrophobicContact CB-CE 4.26Å; L69-M71 WeakPolarHBondContact O-CG 3.41Å; M71-L81 HydrophobicContact CB-CD1 4.3Å; M71-L81 HydrophobicContact CB-CD2 3.85Å; M71-L81 HydrophobicContact CG-CD2 4.45Å; M71-L81 HydrophobicContact SD-CD2 3.82Å; M71-L92 HydrophobicContact SD-CD1 4.36Å; M71-K94 HydrophobicContact SD-CG 4.2Å; M71-K158 PolarHBondContact N-O 2.97Å; M71-Y159 HydrophobicContact CB-CD1 3.92Å; M71-Y159 HydrophobicContact CB-CE1 4.32Å; M71-Y159 HydrophobicContact CG-CD1 4.3Å; M71-Y159 HydrophobicContact CG-CE1 4.18Å; M71-Y159 CarbonylContact O-C 3.59Å; M71-Y159 WeakPolarHBondContact O-CA 3.24Å; M71-L160 PolarHBondContact O-N 3.17Å
72F98.8Very high97.7Very high0 Ų024.2 Ų24.20%014%0.136CC..EExtended strand (participates in β ladder)trans-121.2118.6174.9172.6-148.2000110.4L41 I42 L43 T74 L160 V162 P166 V174 F178L41-F72 PolarHBondContact O-N 3.06Å; I42-F72 CarbonylContact C-O 3.59Å; I42-F72 VanDerWaalsContact CA-O 3.3Å; I42-F72 WeakPolarHBondContact CA-O 3.43Å; I42-F72 HydrophobicContact CD1-CD1 4.07Å; I42-F72 HydrophobicContact CG1-CB 4.31Å; I42-F72 HydrophobicContact CG1-CD1 4.07Å; I42-F72 HydrophobicContact CG2-CD1 3.98Å; I42-F72 HydrophobicContact CG2-CG 4.49Å; L43-F72 PolarHBondContact N-O 3.46Å; F72-T74 HydrophobicContact CE1-CG2 3.83Å; F72-T74 HydrophobicContact CE2-CG2 3.79Å; F72-T74 HydrophobicContact CZ-CG2 3.39Å; F72-L160 CarbonylContact C-O 3.55Å; F72-L160 VanDerWaalsContact CA-O 3.32Å; F72-L160 WeakPolarHBondContact CA-O 3.45Å; F72-L160 HydrophobicContact CB-CB 4.34Å; F72-L160 HydrophobicContact CD2-CB 3.79Å; F72-L160 HydrophobicContact CD2-CD2 3.55Å; F72-L160 HydrophobicContact CD2-CG 3.61Å; F72-L160 HydrophobicContact CE2-CD2 3.66Å; F72-L160 HydrophobicContact CE2-CG 3.86Å; F72-L160 HydrophobicContact CG-CB 4.36Å; F72-L160 HydrophobicContact CG-CD2 4.05Å; F72-L160 HydrophobicContact CG-CG 4.44Å; F72-L160 HydrophobicContact CZ-CD2 4.24Å; F72-V162 HydrophobicContact CE2-CB 4.4Å; F72-V162 HydrophobicContact CE2-CG1 4.04Å; F72-V162 HydrophobicContact CE2-CG2 3.63Å; F72-V162 HydrophobicContact CZ-CG2 3.9Å; F72-P166 HydrophobicContact CZ-CG 4.02Å; F72-V174 HydrophobicContact CE1-CG1 4.25Å; F72-V174 HydrophobicContact CE2-CG1 4.2Å; F72-V174 HydrophobicContact CZ-CG1 3.59Å; F72-F178 HydrophobicContact CB-CB 4.39Å; F72-F178 HydrophobicContact CB-CD1 3.79Å; F72-F178 HydrophobicContact CB-CD2 3.65Å; F72-F178 HydrophobicContact CB-CE1 3.89Å; F72-F178 HydrophobicContact CB-CE2 3.75Å; F72-F178 HydrophobicContact CB-CG 3.66Å; F72-F178 HydrophobicContact CB-CZ 3.86Å; F72-F178 HydrophobicContact CD1-CB 4.25Å; F72-F178 HydrophobicContact CD1-CD1 4.25Å; F72-F178 HydrophobicContact CD1-CG 4.26Å; F72-F178 HydrophobicContact CG-CB 4.39Å; F72-F178 HydrophobicContact CG-CD1 4.42Å; F72-F178 HydrophobicContact CG-CD2 4.47Å; F72-F178 HydrophobicContact CG-CG 4.18Å
73G98.4Very high97.8Very high0 Ų023.3 Ų23.30%013%0.132CC..EExtended strand (participates in β ladder)trans-109.1125.8178.300000113L43 L160 G161 V162L43-G73 WeakPolarHBondContact O-CA 3.3Å; G73-L160 PolarHBondContact N-O 3.04Å; G73-G161 WeakPolarHBondContact O-CA 3.49Å; G73-V162 PolarHBondContact O-N 2.86Å
74T97.9Very high97.7Very high0 Ų025.5 Ų25.50%014%0.139CC..EExtended strand (participates in β ladder)trans-105.6128.5171.565.80000110.7H15 L43 P44 G45 F72 A76 G77 V162 P166 E167H15-T74 PolarHBondContact NE2-OG1 3.48Å; L43-T74 PolarHBondContact O-N 3.48Å; L43-T74 VanDerWaalsContact O-N 3.1Å; P44-T74 CarbonylContact C-O 3.55Å; G45-T74 VanDerWaalsContact CA-O 3.3Å; G45-T74 WeakPolarHBondContact CA-O 3.33Å; G45-T74 PolarHBondContact N-O 2.67Å; G45-T74 PolarHBondContact N-OG1 3.18Å; F72-T74 HydrophobicContact CE1-CG2 3.83Å; F72-T74 HydrophobicContact CE2-CG2 3.79Å; F72-T74 HydrophobicContact CZ-CG2 3.39Å; T74-A76 PolarHBondContact O-N 3.35Å; T74-G77 PolarHBondContact O-N 3.41Å; T74-V162 HydrophobicContact CG2-CG2 3.71Å; T74-P166 HydrophobicContact CG2-CG 3.89Å; T74-E167 PolarHBondContact OG1-OE1 3.01Å; T74-E167 PolarHBondContact OG1-OE2 3.34Å
75C95.6Very high97.7Very high8 Ų825.9 Ų25.95%0.05414%0.141CC..THydrogen-bonded Turntrans47-93.6178.4-176.50000114.1G77 L78 I79 P132 V162 H165C75-G77 VanDerWaalsContact C-N 3.33Å; C75-G77 PolarHBondContact O-N 3.16Å; C75-L78 WeakPolarHBondContact O-CB 3.41Å; C75-L78 PolarHBondContact O-N 3.16Å; C75-I79 PolarHBondContact O-N 2.89Å; C75-P132 VanDerWaalsContact SG-CD 3.59Å; C75-V162 PolarHBondContact N-O 3.1Å; C75-H165 WeakPolarHBondContact CB-CE1 3.46Å; C75-H165 VanDerWaalsContact CB-NE2 3.33Å; C75-H165 WeakPolarHBondContact CB-NE2 3.23Å; C75-H165 PolarHBondContact SG-NE2 2.92Å; C75-H165 VanDerWaalsContact SG-NE2 3.35Å
76A95.9Very high97.6Very high2 Ų226.2 Ų26.22%0.01715%0.147CC..Hα-helixtrans-61-38.8173.500000112.9T74 L78 I79 V80T74-A76 PolarHBondContact O-N 3.35Å; A76-L78 VanDerWaalsContact C-N 3.34Å; A76-I79 WeakPolarHBondContact O-CB 3.48Å; A76-I79 PolarHBondContact O-N 3.04Å; A76-V80 WeakPolarHBondContact O-CG2 3.2Å; A76-V80 PolarHBondContact O-N 2.92Å
77G97.8Very high97.5Very high0 Ų023.7 Ų23.70%015%0.153CC..Hα-helixtrans-62.5-38.4173.800000112.8L43 P44 T74 C75 I79 V80 L81L43-G77 WeakPolarHBondContact O-CA 3.44Å; P44-G77 PolarHBondContact O-N 2.91Å; T74-G77 PolarHBondContact O-N 3.41Å; C75-G77 VanDerWaalsContact C-N 3.33Å; C75-G77 PolarHBondContact O-N 3.16Å; G77-I79 VanDerWaalsContact C-N 3.34Å; G77-I79 PolarHBondContact O-N 3.04Å; G77-V80 PolarHBondContact O-N 3.45Å; G77-V80 VanDerWaalsContact O-N 3.16Å; G77-L81 WeakPolarHBondContact O-CG 3.31Å; G77-L81 PolarHBondContact O-N 2.85Å
78L98.2Very high97.3Very high0 Ų026.5 Ų26.50%016%0.164CC..Hα-helixtrans-59.6-45.9173.5170.369000110.9C75 A76 V80 L81 A82 L95 I97 V99 P132 I134 V162C75-L78 WeakPolarHBondContact O-CB 3.41Å; C75-L78 PolarHBondContact O-N 3.16Å; A76-L78 VanDerWaalsContact C-N 3.34Å; L78-V80 VanDerWaalsContact C-N 3.26Å; L78-V80 PolarHBondContact O-N 3.34Å; L78-L81 PolarHBondContact O-N 3.36Å; L78-A82 PolarHBondContact O-N 3.46Å; L78-A82 VanDerWaalsContact O-N 3.16Å; L78-L95 HydrophobicContact CD1-CD1 4.03Å; L78-I97 HydrophobicContact CD1-CD1 3.55Å; L78-V99 HydrophobicContact CG-CG2 4.22Å; L78-P132 HydrophobicContact CD2-CG 4.04Å; L78-I134 HydrophobicContact CD1-CD1 4.03Å; L78-I134 HydrophobicContact CD1-CG1 4.32Å; L78-I134 HydrophobicContact CD2-CD1 4.07Å; L78-I134 HydrophobicContact CD2-CG1 3.94Å; L78-V162 WeakPolarHBondContact CB-O 3.39Å
79I97.6Very high97.1Very high11 Ų1129.7 Ų29.76%0.05617%0.171CC..Hα-helixtrans-61.6-35.7176.7-64.9160.9000111.2R52 C75 A76 G77 I85 V99 R101 P132R52-I79 PolarHBondContact NH2-O 3.48Å; C75-I79 PolarHBondContact O-N 2.89Å; A76-I79 WeakPolarHBondContact O-CB 3.48Å; A76-I79 PolarHBondContact O-N 3.04Å; G77-I79 VanDerWaalsContact C-N 3.34Å; G77-I79 PolarHBondContact O-N 3.04Å; I79-I85 HydrophobicContact CG2-CD1 3.97Å; I79-V99 HydrophobicContact CG1-CG1 3.77Å; I79-R101 HydrophobicContact CD1-CG 4.11Å; I79-P132 HydrophobicContact CD1-CB 4.04Å; I79-P132 HydrophobicContact CD1-CG 4.06Å; I79-P132 HydrophobicContact CG1-CB 3.98Å; I79-P132 HydrophobicContact CG1-CG 4.04Å
80V97.7Very high96.9Very high0 Ų029.9 Ų29.90%018%0.177CC..Hα-helixtrans-70.8-34.9178.21670000112.1L43 L51 R52 M55 A76 G77 L78 Y91 L92L43-V80 HydrophobicContact CD2-CB 4.16Å; L43-V80 HydrophobicContact CD2-CG1 3.4Å; L43-V80 VanDerWaalsContact CD2-CG1 3.4Å; L51-V80 HydrophobicContact CD2-CG2 3.92Å; L51-V80 HydrophobicContact CG-CG2 4.34Å; R52-V80 HydrophobicContact CG-CG2 4.19Å; M55-V80 HydrophobicContact CE-CG1 3.92Å; M55-V80 HydrophobicContact SD-CG1 3.85Å; A76-V80 WeakPolarHBondContact O-CG2 3.2Å; A76-V80 PolarHBondContact O-N 2.92Å; G77-V80 PolarHBondContact O-N 3.45Å; G77-V80 VanDerWaalsContact O-N 3.16Å; L78-V80 VanDerWaalsContact C-N 3.26Å; L78-V80 PolarHBondContact O-N 3.34Å; V80-Y91 HydrophobicContact CG1-CD1 3.8Å; V80-Y91 HydrophobicContact CG1-CE1 4.17Å; V80-L92 HydrophobicContact CG1-CD1 3.77Å; V80-L92 HydrophobicContact CG1-CG 3.81Å; V80-L92 WeakPolarHBondContact O-CB 3.43Å; V80-L92 WeakPolarHBondContact O-CG 3.12Å; V80-L92 PolarHBondContact O-N 2.95Å
81L98.5Very high96.8Very high0 Ų030.1 Ų30.10%018%0.177CC..Hα-helixtrans-77.4-23.9179-70.4176.8000114.4L43 M71 G77 L78 L92 K94 L95L43-L81 HydrophobicContact CD1-CD1 4.39Å; L43-L81 HydrophobicContact CD1-CD2 3.95Å; L43-L81 HydrophobicContact CD1-CG 4.29Å; L43-L81 HydrophobicContact CD2-CD2 4.39Å; M71-L81 HydrophobicContact CB-CD1 4.3Å; M71-L81 HydrophobicContact CB-CD2 3.85Å; M71-L81 HydrophobicContact CG-CD2 4.45Å; M71-L81 HydrophobicContact SD-CD2 3.82Å; G77-L81 WeakPolarHBondContact O-CG 3.31Å; G77-L81 PolarHBondContact O-N 2.85Å; L78-L81 PolarHBondContact O-N 3.36Å; L81-L92 HydrophobicContact CD2-CD1 4.06Å; L81-K94 HydrophobicContact CD2-CB 3.87Å; L81-K94 HydrophobicContact CD2-CG 4.06Å; L81-K94 PolarHBondContact O-N 2.93Å; L81-L95 HydrophobicContact CB-CD1 3.85Å; L81-L95 HydrophobicContact CB-CG 4.19Å; L81-L95 HydrophobicContact CD1-CD1 4.12Å; L81-L95 PolarHBondContact O-N 2.95Å
82A98.3Very high96.8Very high0 Ų030.2 Ų30.20%018%0.177CC..EExtended strand (participates in β ladder)trans-61.1144-174.700000113.8L78 Y91 I97 V99L78-A82 PolarHBondContact O-N 3.46Å; L78-A82 VanDerWaalsContact O-N 3.16Å; A82-Y91 PolarHBondContact O-N 3.31Å; A82-I97 HydrophobicContact CB-CD1 4.23Å; A82-I97 HydrophobicContact CB-CG1 3.88Å; A82-V99 HydrophobicContact CB-CB 4.12Å; A82-V99 HydrophobicContact CB-CG2 3.58Å
83Q97.8Very high96.7Very high78 Ų7834.1 Ų34.136%0.36420%0.198SC..EExtended strand (participates in β ladder)trans-73.3-37.4171.7-180171.826.300112.3G90 N93 L95 N96 I97Q83-G90 WeakPolarHBondContact O-CA 3.14Å; Q83-N93 WeakPolarHBondContact CA-OD1 3.44Å; Q83-N93 PolarHBondContact O-OD1 2.94Å; Q83-L95 VanDerWaalsContact CB-O 3.27Å; Q83-L95 WeakPolarHBondContact CB-O 3.48Å; Q83-L95 PolarHBondContact N-O 2.97Å; Q83-N96 PolarHBondContact OE1-OD1 3.31Å; Q83-I97 PolarHBondContact N-O 3.47Å
84D97.6Very high96.7Very high77 Ų7735.2 Ų35.241%0.41220%0.203SC..EExtended strand (participates in β ladder)trans-134.2150.2-179.6-64.8-65.4000111I97 T98 V99D84-I97 PolarHBondContact N-O 3.46Å; D84-T98 HydrophobicContact CB-CG2 3.95Å; D84-T98 CarbonylContact O-C 3.58Å; D84-T98 VanDerWaalsContact O-CA 3.31Å; D84-T98 WeakPolarHBondContact O-CA 3.3Å; D84-V99 PolarHBondContact O-N 2.94Å
85I97.1Very high96.7Very high8 Ų835.3 Ų35.34%0.04120%0.203CC..EExtended strand (participates in β ladder)trans-131.7135.7174.6-60.8158.3000107.8I79 G87 E88 V99 R101I79-I85 HydrophobicContact CG2-CD1 3.97Å; I85-G87 PolarHBondContact O-N 2.99Å; I85-E88 HydrophobicContact CB-CB 4.02Å; I85-E88 HydrophobicContact CG2-CB 3.95Å; I85-E88 HydrophobicContact CG2-CG 4.38Å; I85-E88 PolarHBondContact O-N 3.23Å; I85-V99 CarbonylContact C-O 3.55Å; I85-V99 VanDerWaalsContact CA-O 3.27Å; I85-V99 WeakPolarHBondContact CA-O 3.3Å; I85-R101 HydrophobicContact CG2-CG 4.43Å
86V96.2Very high96.9Very high70 Ų7037.3 Ų37.342%0.42421%0.214SC..THydrogen-bonded Turntrans-62113.5-178.3179.40000109.8T98 V99 Q100 E135V86-T98 HydrophobicContact CG2-CG2 3.81Å; V86-V99 PolarHBondContact N-O 3.24Å; V86-Q100 HydrophobicContact CB-CB 4.23Å; V86-Q100 HydrophobicContact CB-CG 4.37Å; V86-Q100 HydrophobicContact CG2-CB 3.87Å; V86-Q100 HydrophobicContact CG2-CG 4.44Å; V86-E135 HydrophobicContact CG2-CB 4.48Å; V86-E135 HydrophobicContact CG2-CG 4.39Å
87G94.9Very high97Very high84 Ų8437.3 Ų37.387%0.86621%0.213SC*.THydrogen-bonded Turntrans82.96.3-179.500000115.6I85I85-G87 PolarHBondContact O-N 2.99Å
88E93.1Very high97Very high88 Ų8838.7 Ų38.741%0.41122%0.222SC..EExtended strand (participates in β ladder)trans-144.2158.1-178.4-62.3175.9-105.100111.4I85 R101I85-E88 HydrophobicContact CB-CB 4.02Å; I85-E88 HydrophobicContact CG2-CB 3.95Å; I85-E88 HydrophobicContact CG2-CG 4.38Å; I85-E88 PolarHBondContact O-N 3.23Å; E88-R101 WeakPolarHBondContact OE1-CD 3.42Å; E88-R101 IonicContact OE1-CZ 3.07Å; E88-R101 VanDerWaalsContact OE1-CZ 3.29Å; E88-R101 IonicContact OE1-NE 3.63Å; E88-R101 PolarHBondContact OE1-NE 3.48Å; E88-R101 IonicContact OE1-NH2 3.34Å; E88-R101 PolarHBondContact OE1-NH2 3.33Å; E88-R101 IonicContact OE2-CZ 3.29Å; E88-R101 IonicContact OE2-NE 2.75Å; E88-R101 IonicContact OE2-NH2 2.75Å; E88-R101 PolarHBondContact OE2-NH2 2.94Å
89E93.1Very high97Very high173 Ų17338.7 Ų38.781%0.80822%0.222SC*.EExtended strand (participates in β ladder)trans-70145.7170.8-67.2-175.6170.300111.7
90G93.7Very high96.9Very high20 Ų2041.6 Ų41.621%0.20624%0.235CC..  trans-58.9171.2167.100000113.3Q83Q83-G90 WeakPolarHBondContact O-CA 3.14Å
91Y96.7Very high96.7Very high13 Ų1344 Ų445%0.05124%0.244CC..SBendtrans-125.8-79.2-173.8-166.9-104.2000114R52 M55 N56 K61 Q65 V80 A82R52-Y91 HydrophobicContact CB-CD2 4.33Å; R52-Y91 HydrophobicContact CB-CE1 4.34Å; R52-Y91 HydrophobicContact CB-CE2 3.82Å; R52-Y91 HydrophobicContact CG-CD1 3.88Å; R52-Y91 HydrophobicContact CG-CD2 3.76Å; R52-Y91 HydrophobicContact CG-CE1 3.81Å; R52-Y91 HydrophobicContact CG-CE2 3.71Å; R52-Y91 HydrophobicContact CG-CG 3.84Å; R52-Y91 PolarHBondContact O-OH 2.92Å; R52-Y91 VanDerWaalsContact O-OH 3.04Å; M55-Y91 HydrophobicContact CB-CE1 4.4Å; M55-Y91 VanDerWaalsContact CB-OH 3.3Å; M55-Y91 WeakPolarHBondContact CB-OH 3.38Å; M55-Y91 HydrophobicContact CE-CE1 3.84Å; M55-Y91 HydrophobicContact SD-CE1 3.86Å; N56-Y91 PolarHBondContact OD1-OH 2.86Å; K61-Y91 HydrophobicContact CD-CD2 4.44Å; K61-Y91 HydrophobicContact CD-CE2 3.73Å; K61-Y91 HydrophobicContact CG-CE1 4.22Å; K61-Y91 HydrophobicContact CG-CE2 4.03Å; Q65-Y91 PolarHBondContact NE2-O 2.88Å; V80-Y91 HydrophobicContact CG1-CD1 3.8Å; V80-Y91 HydrophobicContact CG1-CE1 4.17Å; A82-Y91 PolarHBondContact O-N 3.31Å
92L98Very high95.9Very high2 Ų248.3 Ų48.31%0.0127%0.267CS..SBendtrans-84.2-17.9178.7-65.4-170.8000113.8L43 M55 K61 L64 Q65 M71 V80 L81 K94L43-L92 HydrophobicContact CD2-CD1 3.88Å; M55-L92 HydrophobicContact CE-CD1 3.99Å; M55-L92 HydrophobicContact CE-CD2 3.96Å; M55-L92 HydrophobicContact CE-CG 4.27Å; K61-L92 HydrophobicContact CG-CD2 4.47Å; L64-L92 HydrophobicContact CB-CD1 3.95Å; L64-L92 HydrophobicContact CB-CD2 4Å; L64-L92 HydrophobicContact CD1-CD1 3.98Å; Q65-L92 HydrophobicContact CG-CD2 4.12Å; M71-L92 HydrophobicContact SD-CD1 4.36Å; V80-L92 HydrophobicContact CG1-CD1 3.77Å; V80-L92 HydrophobicContact CG1-CG 3.81Å; V80-L92 WeakPolarHBondContact O-CB 3.43Å; V80-L92 WeakPolarHBondContact O-CG 3.12Å; V80-L92 PolarHBondContact O-N 2.95Å; L81-L92 HydrophobicContact CD2-CD1 4.06Å; L92-K94 VanDerWaalsContact C-N 3.3Å; L92-K94 HydrophobicContact CB-CG 3.96Å; L92-K94 PolarHBondContact O-N 3.1Å
93N97.5Very high94.8Very high83 Ų8349.2 Ų49.244%0.44427%0.274SS..  trans53.345.2178.7-54-24.5000112.9Q83Q83-N93 WeakPolarHBondContact CA-OD1 3.44Å; Q83-N93 PolarHBondContact O-OD1 2.94Å
94K98.2Very high93.7Very high23 Ų2347 Ų4710%0.126%0.263CS..  trans-100.7-31179.8-64.5-53.8-168.1177.10113.3L64 Q65 S67 M71 L81 L92 Y159L64-K94 WeakPolarHBondContact O-CE 3.44Å; L64-K94 PolarHBondContact O-NZ 2.75Å; Q65-K94 PolarHBondContact O-NZ 2.89Å; S67-K94 PolarHBondContact O-NZ 3.26Å; M71-K94 HydrophobicContact SD-CG 4.2Å; L81-K94 HydrophobicContact CD2-CB 3.87Å; L81-K94 HydrophobicContact CD2-CG 4.06Å; L81-K94 PolarHBondContact O-N 2.93Å; L92-K94 VanDerWaalsContact C-N 3.3Å; L92-K94 HydrophobicContact CB-CG 3.96Å; L92-K94 PolarHBondContact O-N 3.1Å; K94-Y159 HydrophobicContact CB-CD1 4.07Å; K94-Y159 HydrophobicContact CB-CD2 4.32Å; K94-Y159 HydrophobicContact CB-CE1 4.13Å; K94-Y159 HydrophobicContact CB-CE2 4.37Å; K94-Y159 HydrophobicContact CB-CG 4.17Å; K94-Y159 HydrophobicContact CD-CE1 4.14Å; K94-Y159 HydrophobicContact CD-CE2 4.41Å; K94-Y159 HydrophobicContact CG-CE1 4.25Å; K94-Y159 WeakPolarHBondContact O-CD2 3.31Å
95L98.2Very high92.2Very high1 Ų144.6 Ų44.61%0.00526%0.256CS..EExtended strand (participates in β ladder)trans-107123171.9-71.3170.3000109L78 L81 Q83 I97 V154 Q156L78-L95 HydrophobicContact CD1-CD1 4.03Å; L81-L95 HydrophobicContact CB-CD1 3.85Å; L81-L95 HydrophobicContact CB-CG 4.19Å; L81-L95 HydrophobicContact CD1-CD1 4.12Å; L81-L95 PolarHBondContact O-N 2.95Å; Q83-L95 VanDerWaalsContact CB-O 3.27Å; Q83-L95 WeakPolarHBondContact CB-O 3.48Å; Q83-L95 PolarHBondContact N-O 2.97Å; L95-I97 HydrophobicContact CB-CD1 3.71Å; L95-I97 HydrophobicContact CB-CG1 3.67Å; L95-I97 HydrophobicContact CB-CG2 4.32Å; L95-I97 HydrophobicContact CD1-CD1 3.87Å; L95-I97 HydrophobicContact CG-CD1 4.41Å; L95-I97 PolarHBondContact O-N 3.36Å; L95-V154 HydrophobicContact CD1-CG2 4.39Å; L95-Q156 HydrophobicContact CD2-CB 3.81Å
96N98.4Very high90.6Very high51 Ų5153.9 Ų53.927%0.27329%0.291SS..EExtended strand (participates in β ladder)trans-73.868.1173.3-176-2.7000109.8Q83 G138 Q139 V141Q83-N96 PolarHBondContact OE1-OD1 3.31Å; N96-G138 PolarHBondContact O-N 2.69Å; N96-Q139 PolarHBondContact ND2-N 3.26Å; N96-V141 HydrophobicContact CB-CG2 4.06Å; N96-V141 WeakPolarHBondContact O-CG2 3.39Å
97I98.6Very high88.9Confident2 Ų257 Ų571%0.0130%0.301CS..EExtended strand (participates in β ladder)trans-138.4152.4-176.763.8177.3000109.9L78 A82 Q83 D84 L95 V99 I134 K136 V137 V141 V154L78-I97 HydrophobicContact CD1-CD1 3.55Å; A82-I97 HydrophobicContact CB-CD1 4.23Å; A82-I97 HydrophobicContact CB-CG1 3.88Å; Q83-I97 PolarHBondContact N-O 3.47Å; D84-I97 PolarHBondContact N-O 3.46Å; L95-I97 HydrophobicContact CB-CD1 3.71Å; L95-I97 HydrophobicContact CB-CG1 3.67Å; L95-I97 HydrophobicContact CB-CG2 4.32Å; L95-I97 HydrophobicContact CD1-CD1 3.87Å; L95-I97 HydrophobicContact CG-CD1 4.41Å; L95-I97 PolarHBondContact O-N 3.36Å; I97-V99 HydrophobicContact CD1-CG2 3.68Å; I97-V99 HydrophobicContact CG1-CG2 4.03Å; I97-I134 HydrophobicContact CB-CG2 3.95Å; I97-I134 HydrophobicContact CD1-CD1 4.3Å; I97-I134 HydrophobicContact CD1-CG1 4.18Å; I97-I134 HydrophobicContact CG2-CG2 4.08Å; I97-K136 VanDerWaalsContact CA-O 3.3Å; I97-K136 WeakPolarHBondContact CA-O 3.33Å; I97-V137 HydrophobicContact CG2-CG1 4.11Å; I97-V141 HydrophobicContact CG2-CG1 3.97Å; I97-V141 HydrophobicContact CG2-CG2 4.25Å; I97-V154 HydrophobicContact CD1-CG2 4.36Å; I97-V154 HydrophobicContact CG2-CG2 4.32Å
98T98.3Very high87Confident28 Ų2859 Ų5917%0.17230%0.296CS..EExtended strand (participates in β ladder)trans-102.1124165.5-480000108.8D84 V86 E135 K136D84-T98 HydrophobicContact CB-CG2 3.95Å; D84-T98 CarbonylContact O-C 3.58Å; D84-T98 VanDerWaalsContact O-CA 3.31Å; D84-T98 WeakPolarHBondContact O-CA 3.3Å; V86-T98 HydrophobicContact CG2-CG2 3.81Å; T98-E135 PolarHBondContact O-N 2.93Å; T98-K136 PolarHBondContact N-O 2.97Å; T98-K136 PolarHBondContact O-N 2.94Å
99V97.7Very high85.9Confident0 Ų058.5 Ų58.50%030%0.296CS..EExtended strand (participates in β ladder)trans-106.4138.9178.5174.80000111L78 I79 A82 D84 I85 V86 I97 P132 I134L78-V99 HydrophobicContact CG-CG2 4.22Å; I79-V99 HydrophobicContact CG1-CG1 3.77Å; A82-V99 HydrophobicContact CB-CB 4.12Å; A82-V99 HydrophobicContact CB-CG2 3.58Å; D84-V99 PolarHBondContact O-N 2.94Å; I85-V99 CarbonylContact C-O 3.55Å; I85-V99 VanDerWaalsContact CA-O 3.27Å; I85-V99 WeakPolarHBondContact CA-O 3.3Å; V86-V99 PolarHBondContact N-O 3.24Å; I97-V99 HydrophobicContact CD1-CG2 3.68Å; I97-V99 HydrophobicContact CG1-CG2 4.03Å; V99-P132 HydrophobicContact CG1-CB 3.59Å; V99-P132 HydrophobicContact CG1-CG 4.49Å; V99-I134 HydrophobicContact CG2-CG1 4.36Å
100Q95.3Very high85.4Confident72 Ų7253.2 Ų53.234%0.33628%0.278SS..EExtended strand (participates in β ladder)trans-112.8125.5168.9178.7168.2-36.700110.4V86 P132 H133V86-Q100 HydrophobicContact CB-CB 4.23Å; V86-Q100 HydrophobicContact CB-CG 4.37Å; V86-Q100 HydrophobicContact CG2-CB 3.87Å; V86-Q100 HydrophobicContact CG2-CG 4.44Å; Q100-P132 VanDerWaalsContact O-CA 3.23Å; Q100-P132 WeakPolarHBondContact O-CA 3.48Å; Q100-P132 WeakPolarHBondContact O-CB 3.49Å; Q100-H133 PolarHBondContact N-O 3.45Å; Q100-H133 PolarHBondContact O-N 3.44Å
101R92.8Very high85.3Confident50 Ų5055.1 Ų55.119%0.18928%0.281CS..THydrogen-bonded Turntrans-71.7152.4-179.4-59-175.5-174.9-142.56.1112S48 T49 I79 I85 E88 S103S48-R101 PolarHBondContact OG-NH1 2.78Å; T49-R101 PolarHBondContact OG1-NH1 2.9Å; I79-R101 HydrophobicContact CD1-CG 4.11Å; I85-R101 HydrophobicContact CG2-CG 4.43Å; E88-R101 WeakPolarHBondContact OE1-CD 3.42Å; E88-R101 IonicContact OE1-CZ 3.07Å; E88-R101 VanDerWaalsContact OE1-CZ 3.29Å; E88-R101 IonicContact OE1-NE 3.63Å; E88-R101 PolarHBondContact OE1-NE 3.48Å; E88-R101 IonicContact OE1-NH2 3.34Å; E88-R101 PolarHBondContact OE1-NH2 3.33Å; E88-R101 IonicContact OE2-CZ 3.29Å; E88-R101 IonicContact OE2-NE 2.75Å; E88-R101 IonicContact OE2-NH2 2.75Å; E88-R101 PolarHBondContact OE2-NH2 2.94Å; R101-S103 PolarHBondContact O-N 3.01Å; R101-S103 VanDerWaalsContact O-N 3.11Å
102N82.2Confident85.1Confident92 Ų9260.8 Ų60.849%0.49231%0.307SS..THydrogen-bonded Turntrans50.835.5169-53.2-52.6000114.8F104 G105 R130N102-F104 VanDerWaalsContact C-N 3.34Å; N102-F104 PolarHBondContact O-N 3.05Å; N102-G105 PolarHBondContact O-N 3.22Å; N102-R130 PolarHBondContact OD1-O 2.84Å
103S75.2Confident84.9Confident19 Ų1963.2 Ų63.213%0.13332%0.323CS..THydrogen-bonded Turntrans-81.2-13.9-17051.70000114.8R101 A131 H133 K150R101-S103 PolarHBondContact O-N 3.01Å; R101-S103 VanDerWaalsContact O-N 3.11Å; S103-A131 PolarHBondContact N-O 2.96Å; S103-A131 PolarHBondContact OG-O 3.49Å; S103-H133 VanDerWaalsContact CB-CE1 3.46Å; S103-H133 WeakPolarHBondContact CB-CE1 3.41Å; S103-H133 WeakPolarHBondContact CB-ND1 3.25Å; S103-H133 WeakPolarHBondContact OG-CB 3.43Å; S103-H133 PolarHBondContact OG-N 2.92Å; S103-H133 PolarHBondContact OG-ND1 3.49Å; S103-K150 PolarHBondContact O-NZ 3.38Å
104F75.7Confident84.9Confident32 Ų3266.6 Ų66.614%0.1434%0.336CS..THydrogen-bonded Turntrans-91.2-3.7174.7-70.4-86.6000112.9N102 D109 F111 F128 A131 H133 V147 K150 V152N102-F104 VanDerWaalsContact C-N 3.34Å; N102-F104 PolarHBondContact O-N 3.05Å; F104-D109 WeakPolarHBondContact O-CB 3.48Å; F104-F111 HydrophobicContact CB-CE1 4Å; F104-F111 AromaticContact CD1-CE1 3.49Å; F104-F111 HydrophobicContact CD1-CE1 3.49Å; F104-F111 VanDerWaalsContact CD1-CE1 3.49Å; F104-F111 AromaticContact CD1-CZ 3.69Å; F104-F111 HydrophobicContact CD1-CZ 3.69Å; F104-F111 HydrophobicContact CE1-CE1 4.15Å; F104-F111 AromaticContact CE1-CZ 3.85Å; F104-F111 HydrophobicContact CE1-CZ 3.85Å; F104-F111 AromaticContact CG-CE1 3.87Å; F104-F111 HydrophobicContact CG-CE1 3.87Å; F104-F111 HydrophobicContact CG-CZ 4.35Å; F104-F128 HydrophobicContact CE2-CD1 4.3Å; F104-F128 HydrophobicContact CE2-CE1 4.48Å; F104-F128 HydrophobicContact CZ-CE1 4.49Å; F104-A131 HydrophobicContact CD2-CB 3.85Å; F104-A131 HydrophobicContact CE2-CB 4.39Å; F104-H133 HydrophobicContact CE2-CB 3.97Å; F104-V147 HydrophobicContact CE1-CG1 4.35Å; F104-K150 HydrophobicContact CD1-CD 4.47Å; F104-K150 HydrophobicContact CE1-CD 3.87Å; F104-K150 HydrophobicContact CE2-CD 4.22Å; F104-K150 HydrophobicContact CZ-CB 3.99Å; F104-K150 HydrophobicContact CZ-CD 3.74Å; F104-K150 HydrophobicContact CZ-CG 4.5Å; F104-V152 HydrophobicContact CE2-CG1 4.25Å; F104-V152 HydrophobicContact CZ-CG1 3.84Å
105G65.9Low84.8Confident26 Ų2665.7 Ų65.727%0.26833%0.332SS..  trans119.4-163.1176.400000113.7N102 D109N102-G105 PolarHBondContact O-N 3.22Å; G105-D109 VanDerWaalsContact CA-OD2 3.25Å; G105-D109 WeakPolarHBondContact CA-OD2 3.42Å
106R62.1Low84.8Confident203 Ų20370.6 Ų70.677%0.76636%0.358SS*.SBendtrans-76177.6176.5-67.1-176.7177.2-169.6-0.1110.6V108 D109R106-V108 HydrophobicContact CB-CG2 3.98Å; R106-V108 PolarHBondContact O-N 3.17Å; R106-V108 VanDerWaalsContact O-N 3.16Å; R106-D109 PolarHBondContact N-OD2 3.16Å; R106-D109 WeakPolarHBondContact O-CA 3.45Å; R106-D109 WeakPolarHBondContact O-CB 3.47Å; R106-D109 PolarHBondContact O-N 2.94Å
107Q60.3Low84.8Confident135 Ų13568.3 Ų68.363%0.63135%0.346SS*.G310 helixtrans-58.7-27.5178.1-172.5172.1-9.800113.4D109 S110 R130Q107-D109 PolarHBondContact O-N 3.39Å; Q107-S110 PolarHBondContact O-N 3.13Å; Q107-S110 PolarHBondContact O-OG 3.49Å; Q107-R130 HydrophobicContact CB-CG 4.32Å
108V56.1Low84.8Confident126 Ų12674.6 Ų74.676%0.76437%0.373SS*.G310 helixtrans-67.9-15.5172.9-67.10000113.4R106R106-V108 HydrophobicContact CB-CG2 3.98Å; R106-V108 PolarHBondContact O-N 3.17Å; R106-V108 VanDerWaalsContact O-N 3.16Å
109D69.7Low84.7Confident78 Ų7876.1 Ų76.142%0.41740%0.395SS..G310 helixtrans-99.217.2179.3-50.1-50.9000111.2F104 G105 R106 Q107 F111F104-D109 WeakPolarHBondContact O-CB 3.48Å; G105-D109 VanDerWaalsContact CA-OD2 3.25Å; G105-D109 WeakPolarHBondContact CA-OD2 3.42Å; R106-D109 PolarHBondContact N-OD2 3.16Å; R106-D109 WeakPolarHBondContact O-CA 3.45Å; R106-D109 WeakPolarHBondContact O-CB 3.47Å; R106-D109 PolarHBondContact O-N 2.94Å; Q107-D109 PolarHBondContact O-N 3.39Å; D109-F111 WeakPolarHBondContact O-CD1 3.47Å
110S82.5Confident84.7Confident61 Ų6177.9 Ų77.943%0.42740%0.403SS..  trans-65.413616857.80000109.9Q107 F128Q107-S110 PolarHBondContact O-N 3.13Å; Q107-S110 PolarHBondContact O-OG 3.49Å; S110-F128 WeakPolarHBondContact CA-O 3.27Å; S110-F128 VanDerWaalsContact CB-O 3.29Å; S110-F128 WeakPolarHBondContact CB-O 3.48Å
111F91.6Very high84.7Confident61 Ų6175.4 Ų75.427%0.26840%0.395SS..EExtended strand (participates in β ladder)trans-144.9162.6-179.368.9-82.1000110.7F104 D109 T113 F128 V147F104-F111 HydrophobicContact CB-CE1 4Å; F104-F111 AromaticContact CD1-CE1 3.49Å; F104-F111 HydrophobicContact CD1-CE1 3.49Å; F104-F111 VanDerWaalsContact CD1-CE1 3.49Å; F104-F111 AromaticContact CD1-CZ 3.69Å; F104-F111 HydrophobicContact CD1-CZ 3.69Å; F104-F111 HydrophobicContact CE1-CE1 4.15Å; F104-F111 AromaticContact CE1-CZ 3.85Å; F104-F111 HydrophobicContact CE1-CZ 3.85Å; F104-F111 AromaticContact CG-CE1 3.87Å; F104-F111 HydrophobicContact CG-CE1 3.87Å; F104-F111 HydrophobicContact CG-CZ 4.35Å; D109-F111 WeakPolarHBondContact O-CD1 3.47Å; F111-T113 HydrophobicContact CD2-CG2 4.25Å; F111-T113 HydrophobicContact CE2-CG2 3.81Å; F111-F128 HydrophobicContact CD1-CB 3.94Å; F111-F128 HydrophobicContact CD2-CD2 4.22Å; F111-F128 HydrophobicContact CE1-CB 3.58Å; F111-F128 HydrophobicContact CE1-CD1 4.45Å; F111-F128 HydrophobicContact CE1-CD2 4.36Å; F111-F128 AromaticContact CE1-CG 3.91Å; F111-F128 HydrophobicContact CE1-CG 3.91Å; F111-F128 HydrophobicContact CE2-CB 4.31Å; F111-F128 AromaticContact CE2-CD2 3.62Å; F111-F128 HydrophobicContact CE2-CD2 3.62Å; F111-F128 HydrophobicContact CE2-CE2 4.09Å; F111-F128 AromaticContact CE2-CG 3.99Å; F111-F128 HydrophobicContact CE2-CG 3.99Å; F111-F128 HydrophobicContact CG-CB 4.44Å; F111-F128 HydrophobicContact CZ-CB 3.8Å; F111-F128 HydrophobicContact CZ-CD1 4.04Å; F111-F128 AromaticContact CZ-CD2 3.7Å; F111-F128 HydrophobicContact CZ-CD2 3.7Å; F111-F128 HydrophobicContact CZ-CE2 4.28Å; F111-F128 AromaticContact CZ-CG 3.57Å; F111-F128 HydrophobicContact CZ-CG 3.57Å; F111-F128 PolarHBondContact N-O 3.4Å; F111-F128 VanDerWaalsContact N-O 3.14Å; F111-F128 PolarHBondContact O-N 3.34Å; F111-V147 HydrophobicContact CE2-CG1 4.29Å; F111-V147 HydrophobicContact CZ-CG1 4.3Å
112E92.7Very high84.9Confident131 Ų13178 Ų7861%0.61242%0.417SS*.EExtended strand (participates in β ladder)trans-120.6143.3175.3-65172.4-164.400108.4G126 V127E112-G126 VanDerWaalsContact CA-O 3.31Å; E112-G126 WeakPolarHBondContact CA-O 3.27Å; E112-V127 HydrophobicContact CG-CB 4.47Å; E112-V127 HydrophobicContact CG-CG1 4.37Å; E112-V127 HydrophobicContact CG-CG2 4.09Å
113T94.5Very high85.7Confident54 Ų5477 Ų7733%0.33141%0.411SS..EExtended strand (participates in β ladder)trans-156.1149.6177.9-167.80000110.4F111 L115 G126 F128 V147F111-T113 HydrophobicContact CD2-CG2 4.25Å; F111-T113 HydrophobicContact CE2-CG2 3.81Å; T113-L115 HydrophobicContact CG2-CD2 3.6Å; T113-L115 HydrophobicContact CG2-CG 4.31Å; T113-G126 PolarHBondContact N-O 2.75Å; T113-G126 VanDerWaalsContact N-O 3.1Å; T113-G126 WeakPolarHBondContact O-CA 3.48Å; T113-G126 PolarHBondContact O-N 3.02Å; T113-F128 HydrophobicContact CG2-CD2 4.39Å; T113-F128 HydrophobicContact CG2-CE2 3.84Å; T113-V147 HydrophobicContact CG2-CG2 4.49Å
114E96.3Very high86.8Confident153 Ų15376.1 Ų76.172%0.71541%0.405SS*.EExtended strand (participates in β ladder)trans-74.8135169-69.2-179.217300109.9I124E114-I124 CarbonylContact C-O 3.54Å; E114-I124 WeakPolarHBondContact CA-O 3.2Å
115L97.2Very high87.8Confident4 Ų478.5 Ų78.52%0.02142%0.417CS..EExtended strand (participates in β ladder)trans-117.1128.4-174.4-59.4177.7000110.3T113 I117 T122 D123 I124 F128 V147 F164T113-L115 HydrophobicContact CG2-CD2 3.6Å; T113-L115 HydrophobicContact CG2-CG 4.31Å; L115-I117 HydrophobicContact CB-CD1 4.14Å; L115-I117 HydrophobicContact CB-CG1 3.8Å; L115-I117 HydrophobicContact CD1-CD1 4.24Å; L115-I117 PolarHBondContact O-N 2.95Å; L115-T122 CarbonylContact O-C 3.48Å; L115-D123 PolarHBondContact O-N 3.35Å; L115-I124 HydrophobicContact CB-CB 4.23Å; L115-I124 WeakPolarHBondContact CB-O 3.37Å; L115-I124 PolarHBondContact N-O 3.41Å; L115-I124 PolarHBondContact O-N 2.95Å; L115-F128 HydrophobicContact CD1-CE2 4.1Å; L115-F128 HydrophobicContact CD1-CZ 4.02Å; L115-F128 HydrophobicContact CD2-CE2 4.17Å; L115-F128 HydrophobicContact CD2-CZ 4.17Å; L115-V147 HydrophobicContact CD2-CG2 3.27Å; L115-F164 HydrophobicContact CD1-CD1 3.57Å; L115-F164 HydrophobicContact CD1-CD2 4.26Å; L115-F164 HydrophobicContact CD1-CE1 3.43Å; L115-F164 VanDerWaalsContact CD1-CE1 3.43Å; L115-F164 HydrophobicContact CD1-CE2 4.13Å; L115-F164 HydrophobicContact CD1-CG 4.01Å; L115-F164 HydrophobicContact CD1-CZ 3.74Å
116D97.8Very high89.2Confident105 Ų10577.2 Ų77.256%0.56140%0.404SS*.EExtended strand (participates in β ladder)trans-82.3105.1162.5-175.22.7000109.2C145D116-C145 PolarHBondContact O-SG 3.04Å
117I98.3Very high90.8Very high3 Ų368 Ų682%0.01537%0.37CS..EExtended strand (participates in β ladder)trans-110.6111.7-179.3-48.7-171000109.3L115 G119 I120 A121 I124 L144 C145 A153 F164 V174L115-I117 HydrophobicContact CB-CD1 4.14Å; L115-I117 HydrophobicContact CB-CG1 3.8Å; L115-I117 HydrophobicContact CD1-CD1 4.24Å; L115-I117 PolarHBondContact O-N 2.95Å; I117-G119 PolarHBondContact O-N 3.31Å; I117-G119 VanDerWaalsContact O-N 3.15Å; I117-I120 HydrophobicContact CB-CB 4.22Å; I117-I120 HydrophobicContact CB-CD1 4.39Å; I117-I120 HydrophobicContact CB-CG1 4.33Å; I117-I120 HydrophobicContact CG2-CB 4.29Å; I117-I120 HydrophobicContact CG2-CD1 3.67Å; I117-I120 HydrophobicContact CG2-CG1 3.84Å; I117-I120 PolarHBondContact O-N 3.15Å; I117-A121 PolarHBondContact N-O 2.98Å; I117-A121 PolarHBondContact O-N 2.86Å; I117-I124 HydrophobicContact CB-CG1 4.35Å; I117-I124 HydrophobicContact CD1-CB 3.81Å; I117-I124 HydrophobicContact CD1-CG1 3.92Å; I117-I124 HydrophobicContact CD1-CG2 3.69Å; I117-I124 HydrophobicContact CG1-CB 4.09Å; I117-I124 HydrophobicContact CG1-CG1 4.02Å; I117-L144 HydrophobicContact CG2-CB 3.81Å; I117-L144 HydrophobicContact CG2-CD1 4.42Å; I117-C145 HydrophobicContact CB-CB 4.43Å; I117-C145 HydrophobicContact CG1-CB 3.98Å; I117-C145 HydrophobicContact CG2-CB 4.39Å; I117-A153 HydrophobicContact CG2-CB 4.38Å; I117-F164 HydrophobicContact CD1-CE1 4.04Å; I117-F164 HydrophobicContact CD1-CZ 3.52Å; I117-V174 HydrophobicContact CD1-CG2 4.42Å
118K97.9Very high92.4Very high134 Ų13461.7 Ų61.758%0.58334%0.341SS*.THydrogen-bonded Turntrans-50.8120.8-179.5-176-176.1176.4-172.50111.4I120 L144K118-I120 VanDerWaalsContact C-N 3.31Å; K118-L144 HydrophobicContact CB-CD2 4.43Å; K118-L144 WeakPolarHBondContact CB-O 3.26Å; K118-L144 PolarHBondContact N-O 3.26Å
119G95.9Very high94Very high60 Ų6058.5 Ų58.562%0.61932%0.319SS*.THydrogen-bonded Turntrans83.20.6176.900000115.1I117 Y177I117-G119 PolarHBondContact O-N 3.31Å; I117-G119 VanDerWaalsContact O-N 3.15Å; G119-Y177 WeakPolarHBondContact O-CD2 3.48Å; G119-Y177 WeakPolarHBondContact O-CE2 3.39Å
120I97.7Very high94.8Very high36 Ų3660.5 Ų60.519%0.18532%0.321CS..THydrogen-bonded Turntrans-113.1-75.4176.1-45.8-168.9000110.2I117 K118 I124 R173 V174 Y177I117-I120 HydrophobicContact CB-CB 4.22Å; I117-I120 HydrophobicContact CB-CD1 4.39Å; I117-I120 HydrophobicContact CB-CG1 4.33Å; I117-I120 HydrophobicContact CG2-CB 4.29Å; I117-I120 HydrophobicContact CG2-CD1 3.67Å; I117-I120 HydrophobicContact CG2-CG1 3.84Å; I117-I120 PolarHBondContact O-N 3.15Å; K118-I120 VanDerWaalsContact C-N 3.31Å; I120-I124 HydrophobicContact CG2-CD1 3.75Å; I120-I124 HydrophobicContact CG2-CG1 4.24Å; I120-R173 HydrophobicContact CG2-CB 4.07Å; I120-V174 HydrophobicContact CD1-CG1 4.36Å; I120-V174 HydrophobicContact CD1-CG2 4.45Å; I120-Y177 HydrophobicContact CD1-CD1 3.71Å; I120-Y177 HydrophobicContact CD1-CD2 4.27Å; I120-Y177 HydrophobicContact CD1-CE1 4.33Å; I120-Y177 HydrophobicContact CD1-CG 3.67Å; I120-Y177 HydrophobicContact CG1-CD1 4.02Å; I120-Y177 HydrophobicContact CG1-CD2 3.7Å; I120-Y177 HydrophobicContact CG1-CE1 4.42Å; I120-Y177 HydrophobicContact CG1-CE2 4.11Å; I120-Y177 HydrophobicContact CG1-CG 3.63Å
121A97.4Very high95.2Very high20 Ų2057.7 Ų57.717%0.16530%0.301CS..EExtended strand (participates in β ladder)trans-164.9167.6177.100000110.4I117 D123 I124I117-A121 PolarHBondContact N-O 2.98Å; I117-A121 PolarHBondContact O-N 2.86Å; A121-D123 WeakPolarHBondContact CB-OD1 3.41Å; A121-I124 HydrophobicContact CB-CD1 3.74Å; A121-I124 HydrophobicContact CB-CG1 4Å
122T96.8Very high95.3Very high104 Ų10454.8 Ų54.864%0.63829%0.288SS*.EExtended strand (participates in β ladder)trans-92.7-2.9-178.756.80000113.7L115L115-T122 CarbonylContact O-C 3.48Å
123D97.4Very high95.4Very high71 Ų7149.1 Ų49.138%0.3826%0.261SS..EExtended strand (participates in β ladder)trans-139.437.9-16863.8-22.1000110.9L115 A121 E125 R173L115-D123 PolarHBondContact O-N 3.35Å; A121-D123 WeakPolarHBondContact CB-OD1 3.41Å; D123-E125 PolarHBondContact O-N 2.89Å; D123-R173 PolarHBondContact O-NH2 3.39Å; D123-R173 IonicContact OD1-CZ 3.53Å; D123-R173 IonicContact OD1-NH1 2.69Å; D123-R173 PolarHBondContact OD1-NH1 3.07Å; D123-R173 IonicContact OD1-NH2 3.32Å; D123-R173 PolarHBondContact OD1-NH2 2.83Å; D123-R173 IonicContact OD2-NH1 3.23Å; D123-R173 IonicContact OD2-NH2 3.36Å
124I98.3Very high95.6Very high1 Ų146.6 Ų46.61%0.00525%0.246CC..EExtended strand (participates in β ladder)trans-72.1128.2177.2-63.4-64.4000109.6E114 L115 I117 I120 A121 G126 F164 D171 R173 V174E114-I124 CarbonylContact C-O 3.54Å; E114-I124 WeakPolarHBondContact CA-O 3.2Å; L115-I124 HydrophobicContact CB-CB 4.23Å; L115-I124 WeakPolarHBondContact CB-O 3.37Å; L115-I124 PolarHBondContact N-O 3.41Å; L115-I124 PolarHBondContact O-N 2.95Å; I117-I124 HydrophobicContact CB-CG1 4.35Å; I117-I124 HydrophobicContact CD1-CB 3.81Å; I117-I124 HydrophobicContact CD1-CG1 3.92Å; I117-I124 HydrophobicContact CD1-CG2 3.69Å; I117-I124 HydrophobicContact CG1-CB 4.09Å; I117-I124 HydrophobicContact CG1-CG1 4.02Å; I120-I124 HydrophobicContact CG2-CD1 3.75Å; I120-I124 HydrophobicContact CG2-CG1 4.24Å; A121-I124 HydrophobicContact CB-CD1 3.74Å; A121-I124 HydrophobicContact CB-CG1 4Å; I124-G126 PolarHBondContact O-N 2.94Å; I124-F164 HydrophobicContact CG2-CE2 4.27Å; I124-F164 HydrophobicContact CG2-CZ 4.45Å; I124-D171 WeakPolarHBondContact CD1-OD2 3.19Å; I124-R173 HydrophobicContact CD1-CB 3.78Å; I124-V174 HydrophobicContact CD1-CG2 4.3Å; I124-V174 HydrophobicContact CG2-CG2 3.64Å
125E96.8Very high95.6Very high82 Ų8243.6 Ų43.638%0.38323%0.232SC..EExtended strand (participates in β ladder)trans-74.5112.2177.2-167.6178.4-177.800110.9D123 T169 D171D123-E125 PolarHBondContact O-N 2.89Å; E125-T169 HydrophobicContact CB-CG2 3.94Å; E125-T169 HydrophobicContact CG-CG2 3.7Å; E125-T169 WeakPolarHBondContact OE2-CB 3.35Å; E125-D171 HydrophobicContact CB-CB 4.49Å
126G95.2Very high95.6Very high0 Ų049.7 Ų49.70%026%0.258CS..EExtended strand (participates in β ladder)trans-104.8110.3-178.100000112.8E112 T113 I124 F128E112-G126 VanDerWaalsContact CA-O 3.31Å; E112-G126 WeakPolarHBondContact CA-O 3.27Å; T113-G126 PolarHBondContact N-O 2.75Å; T113-G126 VanDerWaalsContact N-O 3.1Å; T113-G126 WeakPolarHBondContact O-CA 3.48Å; T113-G126 PolarHBondContact O-N 3.02Å; I124-G126 PolarHBondContact O-N 2.94Å; G126-F128 WeakPolarHBondContact O-CD2 3.49Å
127V95.8Very high95.7Very high10 Ų1047.1 Ų47.16%0.06125%0.246CC..EExtended strand (participates in β ladder)trans-95.5112.9174.6-177.80000110.7E112 I129 F164 H165 L168 T169E112-V127 HydrophobicContact CG-CB 4.47Å; E112-V127 HydrophobicContact CG-CG1 4.37Å; E112-V127 HydrophobicContact CG-CG2 4.09Å; V127-I129 HydrophobicContact CG1-CD1 4.04Å; V127-I129 HydrophobicContact CG1-CG1 4.04Å; V127-F164 CarbonylContact O-C 3.38Å; V127-F164 WeakPolarHBondContact O-CA 3.43Å; V127-F164 VanDerWaalsContact O-CB 3.32Å; V127-F164 WeakPolarHBondContact O-CB 3.46Å; V127-H165 HydrophobicContact CB-CB 4.41Å; V127-H165 PolarHBondContact O-N 3.1Å; V127-L168 HydrophobicContact CB-CB 4.43Å; V127-L168 HydrophobicContact CG1-CB 4.37Å; V127-L168 HydrophobicContact CG1-CD1 4.08Å; V127-L168 HydrophobicContact CG2-CB 4.34Å; V127-T169 HydrophobicContact CG2-CG2 3.46Å; V127-T169 VanDerWaalsContact CG2-CG2 3.46Å
128F94.4Very high95.6Very high2 Ų248.2 Ų48.21%0.00926%0.259CS..EExtended strand (participates in β ladder)trans-106.6113.2-177.4-66.7-100.1000110.9F104 S110 F111 T113 L115 G126 A131 V147 V152 F164F104-F128 HydrophobicContact CE2-CD1 4.3Å; F104-F128 HydrophobicContact CE2-CE1 4.48Å; F104-F128 HydrophobicContact CZ-CE1 4.49Å; S110-F128 WeakPolarHBondContact CA-O 3.27Å; S110-F128 VanDerWaalsContact CB-O 3.29Å; S110-F128 WeakPolarHBondContact CB-O 3.48Å; F111-F128 HydrophobicContact CD1-CB 3.94Å; F111-F128 HydrophobicContact CD2-CD2 4.22Å; F111-F128 HydrophobicContact CE1-CB 3.58Å; F111-F128 HydrophobicContact CE1-CD1 4.45Å; F111-F128 HydrophobicContact CE1-CD2 4.36Å; F111-F128 AromaticContact CE1-CG 3.91Å; F111-F128 HydrophobicContact CE1-CG 3.91Å; F111-F128 HydrophobicContact CE2-CB 4.31Å; F111-F128 AromaticContact CE2-CD2 3.62Å; F111-F128 HydrophobicContact CE2-CD2 3.62Å; F111-F128 HydrophobicContact CE2-CE2 4.09Å; F111-F128 AromaticContact CE2-CG 3.99Å; F111-F128 HydrophobicContact CE2-CG 3.99Å; F111-F128 HydrophobicContact CG-CB 4.44Å; F111-F128 HydrophobicContact CZ-CB 3.8Å; F111-F128 HydrophobicContact CZ-CD1 4.04Å; F111-F128 AromaticContact CZ-CD2 3.7Å; F111-F128 HydrophobicContact CZ-CD2 3.7Å; F111-F128 HydrophobicContact CZ-CE2 4.28Å; F111-F128 AromaticContact CZ-CG 3.57Å; F111-F128 HydrophobicContact CZ-CG 3.57Å; F111-F128 PolarHBondContact N-O 3.4Å; F111-F128 VanDerWaalsContact N-O 3.14Å; F111-F128 PolarHBondContact O-N 3.34Å; T113-F128 HydrophobicContact CG2-CD2 4.39Å; T113-F128 HydrophobicContact CG2-CE2 3.84Å; L115-F128 HydrophobicContact CD1-CE2 4.1Å; L115-F128 HydrophobicContact CD1-CZ 4.02Å; L115-F128 HydrophobicContact CD2-CE2 4.17Å; L115-F128 HydrophobicContact CD2-CZ 4.17Å; G126-F128 WeakPolarHBondContact O-CD2 3.49Å; F128-A131 HydrophobicContact CB-CB 3.94Å; F128-A131 HydrophobicContact CD1-CB 3.63Å; F128-A131 HydrophobicContact CG-CB 4.26Å; F128-V147 HydrophobicContact CZ-CG2 4.14Å; F128-V152 HydrophobicContact CE1-CB 3.99Å; F128-V152 HydrophobicContact CE1-CG1 3.71Å; F128-V152 HydrophobicContact CZ-CB 4.2Å; F128-V152 HydrophobicContact CZ-CG1 4.15Å; F128-V152 HydrophobicContact CZ-CG2 4.34Å; F128-F164 HydrophobicContact CD1-CB 3.97Å; F128-F164 HydrophobicContact CD2-CB 4.01Å; F128-F164 HydrophobicContact CE1-CB 3.78Å; F128-F164 HydrophobicContact CE1-CD1 4.2Å; F128-F164 HydrophobicContact CE1-CG 4.46Å; F128-F164 HydrophobicContact CE2-CB 3.81Å; F128-F164 HydrophobicContact CE2-CD1 4.48Å; F128-F164 HydrophobicContact CE2-CG 4.35Å; F128-F164 HydrophobicContact CG-CB 4.08Å; F128-F164 HydrophobicContact CZ-CB 3.7Å; F128-F164 AromaticContact CZ-CD1 3.82Å; F128-F164 HydrophobicContact CZ-CD1 3.82Å; F128-F164 HydrophobicContact CZ-CG 4.08Å
129I90.1Very high95.6Very high59 Ų5950.3 Ų50.330%0.30327%0.27SS..SBendtrans-124.6107.4179.7-56.8174.2000109.5V127 A131 L168V127-I129 HydrophobicContact CG1-CD1 4.04Å; V127-I129 HydrophobicContact CG1-CG1 4.04Å; I129-A131 PolarHBondContact O-N 2.93Å; I129-A131 VanDerWaalsContact O-N 3.09Å; I129-L168 HydrophobicContact CD1-CD1 3.59Å
130R86.9Confident95.6Very high120 Ų12050 Ų5045%0.45327%0.268SS..SBendtrans47.636.8-172.4-61.1-176.5-65.2178.30.1111.7N102 Q107N102-R130 PolarHBondContact OD1-O 2.84Å; Q107-R130 HydrophobicContact CB-CG 4.32Å
131A90.6Very high95.7Very high1 Ų149 Ų491%0.00826%0.263CS..  trans-64.1142.3-164.500000111.4S103 F104 F128 I129 S163S103-A131 PolarHBondContact N-O 2.96Å; S103-A131 PolarHBondContact OG-O 3.49Å; F104-A131 HydrophobicContact CD2-CB 3.85Å; F104-A131 HydrophobicContact CE2-CB 4.39Å; F128-A131 HydrophobicContact CB-CB 3.94Å; F128-A131 HydrophobicContact CD1-CB 3.63Å; F128-A131 HydrophobicContact CG-CB 4.26Å; I129-A131 PolarHBondContact O-N 2.93Å; I129-A131 VanDerWaalsContact O-N 3.09Å; A131-S163 WeakPolarHBondContact CB-O 3.49Å
132P94.3Very high95.7Very high0 Ų052.2 Ų52.20%028%0.278CS..  trans-70.6167.9164.632.5-35.6000110.7C75 L78 I79 V99 Q100 S163C75-P132 VanDerWaalsContact SG-CD 3.59Å; L78-P132 HydrophobicContact CD2-CG 4.04Å; I79-P132 HydrophobicContact CD1-CB 4.04Å; I79-P132 HydrophobicContact CD1-CG 4.06Å; I79-P132 HydrophobicContact CG1-CB 3.98Å; I79-P132 HydrophobicContact CG1-CG 4.04Å; V99-P132 HydrophobicContact CG1-CB 3.59Å; V99-P132 HydrophobicContact CG1-CG 4.49Å; Q100-P132 VanDerWaalsContact O-CA 3.23Å; Q100-P132 WeakPolarHBondContact O-CA 3.48Å; Q100-P132 WeakPolarHBondContact O-CB 3.49Å; P132-S163 WeakPolarHBondContact O-CB 3.15Å; P132-S163 PolarHBondContact O-OG 3.02Å
133H94.8Very high95.8Very high12 Ų1250.3 Ų50.36%0.05626%0.263CS..EExtended strand (participates in β ladder)trans-130.6162.7159.577.5-59.9000110.4Q100 S103 F104 E135 K150Q100-H133 PolarHBondContact N-O 3.45Å; Q100-H133 PolarHBondContact O-N 3.44Å; S103-H133 VanDerWaalsContact CB-CE1 3.46Å; S103-H133 WeakPolarHBondContact CB-CE1 3.41Å; S103-H133 WeakPolarHBondContact CB-ND1 3.25Å; S103-H133 WeakPolarHBondContact OG-CB 3.43Å; S103-H133 PolarHBondContact OG-N 2.92Å; S103-H133 PolarHBondContact OG-ND1 3.49Å; F104-H133 HydrophobicContact CE2-CB 3.97Å; H133-E135 IonicContact CE1-OE2 2.77Å; H133-E135 IonicContact NE2-OE2 3.86Å; H133-E135 PolarHBondContact NE2-OE2 3.23Å; H133-E135 VanDerWaalsContact NE2-OE2 3.07Å; H133-K150 HydrophobicContact CB-CB 3.94Å; H133-K150 HydrophobicContact CB-CD 4.18Å; H133-K150 HydrophobicContact CB-CG 4.36Å
134I98.1Very high95.8Very high2 Ų247.6 Ų47.61%0.0125%0.248CC..EExtended strand (participates in β ladder)trans-92.4107.5178.3-59.2163.3000106.9L78 I97 V99 K136 V137 I151 V154L78-I134 HydrophobicContact CD1-CD1 4.03Å; L78-I134 HydrophobicContact CD1-CG1 4.32Å; L78-I134 HydrophobicContact CD2-CD1 4.07Å; L78-I134 HydrophobicContact CD2-CG1 3.94Å; I97-I134 HydrophobicContact CB-CG2 3.95Å; I97-I134 HydrophobicContact CD1-CD1 4.3Å; I97-I134 HydrophobicContact CD1-CG1 4.18Å; I97-I134 HydrophobicContact CG2-CG2 4.08Å; V99-I134 HydrophobicContact CG2-CG1 4.36Å; I134-K136 WeakPolarHBondContact CG2-O 3.45Å; I134-V137 HydrophobicContact CG2-CG1 3.77Å; I134-I151 HydrophobicContact CB-CB 3.87Å; I134-I151 HydrophobicContact CB-CG2 3.87Å; I134-I151 HydrophobicContact CD1-CG2 4.01Å; I134-I151 HydrophobicContact CG2-CB 4.33Å; I134-I151 HydrophobicContact CG2-CG2 4.16Å; I134-I151 PolarHBondContact N-O 3.32Å; I134-V154 HydrophobicContact CD1-CB 4.15Å; I134-V154 HydrophobicContact CD1-CG1 3.59Å; I134-V154 HydrophobicContact CD1-CG2 3.54Å; I134-V154 HydrophobicContact CG2-CG1 4.49Å
135E96.7Very high95.8Very high89 Ų8947.9 Ų47.942%0.41625%0.25SS..EExtended strand (participates in β ladder)trans-74.6-40.8-176.217760.7-153.500110.4V86 T98 H133V86-E135 HydrophobicContact CG2-CB 4.48Å; V86-E135 HydrophobicContact CG2-CG 4.39Å; T98-E135 PolarHBondContact O-N 2.93Å; H133-E135 IonicContact CE1-OE2 2.77Å; H133-E135 IonicContact NE2-OE2 3.86Å; H133-E135 PolarHBondContact NE2-OE2 3.23Å; H133-E135 VanDerWaalsContact NE2-OE2 3.07Å
136K97.3Very high95.9Very high132 Ų13249 Ų4957%0.57425%0.254SS*.EExtended strand (participates in β ladder)trans-141.8147.6179.8-67.5173.1-171.8175.30111.1I97 T98 I134I97-K136 VanDerWaalsContact CA-O 3.3Å; I97-K136 WeakPolarHBondContact CA-O 3.33Å; T98-K136 PolarHBondContact N-O 2.97Å; T98-K136 PolarHBondContact O-N 2.94Å; I134-K136 WeakPolarHBondContact CG2-O 3.45Å
137V98.4Very high95.8Very high51 Ų5149.7 Ų49.731%0.30926%0.258SS..EExtended strand (participates in β ladder)trans-117.9136.7170.5-610000109.4I97 I134 V141 I143 I151 V154I97-V137 HydrophobicContact CG2-CG1 4.11Å; I134-V137 HydrophobicContact CG2-CG1 3.77Å; V137-V141 HydrophobicContact CB-CB 4.03Å; V137-V141 HydrophobicContact CB-CG1 4Å; V137-V141 HydrophobicContact CG1-CG1 3.94Å; V137-I143 HydrophobicContact CG1-CG1 4.13Å; V137-I143 HydrophobicContact CG2-CD1 3.98Å; V137-I143 HydrophobicContact CG2-CG1 4.17Å; V137-I151 HydrophobicContact CG1-CD1 3.95Å; V137-V154 HydrophobicContact CG1-CG1 4.01Å
138G97.8Very high95.5Very high27 Ų2755.8 Ų55.828%0.27829%0.29SS..  trans-90.2-170.817400000112.7N96 V141N96-G138 PolarHBondContact O-N 2.69Å; G138-V141 PolarHBondContact O-N 2.99Å
139Q96.6Very high95.4Very high177 Ų17763.1 Ų63.183%0.82733%0.325SS*.THydrogen-bonded Turntrans-64.3136.6-177.5-172.1179.18.400112.1N96 V141N96-Q139 PolarHBondContact ND2-N 3.26Å; Q139-V141 VanDerWaalsContact C-N 3.29Å; Q139-V141 PolarHBondContact O-N 3.21Å
140G96.6Very high95.6Very high55 Ų5563.5 Ų63.557%0.56732%0.324SS*.THydrogen-bonded Turntrans80.85.6176.200000114.7
141V98.6Very high96.1Very high15 Ų1558.6 Ų58.69%0.09131%0.307CS..PPolyproline II helixtrans-93.1120.4173.7-1770000109.5N96 I97 V137 G138 Q139 V154 Q155 Q156N96-V141 HydrophobicContact CB-CG2 4.06Å; N96-V141 WeakPolarHBondContact O-CG2 3.39Å; I97-V141 HydrophobicContact CG2-CG1 3.97Å; I97-V141 HydrophobicContact CG2-CG2 4.25Å; V137-V141 HydrophobicContact CB-CB 4.03Å; V137-V141 HydrophobicContact CB-CG1 4Å; V137-V141 HydrophobicContact CG1-CG1 3.94Å; G138-V141 PolarHBondContact O-N 2.99Å; Q139-V141 VanDerWaalsContact C-N 3.29Å; Q139-V141 PolarHBondContact O-N 3.21Å; V141-V154 HydrophobicContact CG1-CB 3.73Å; V141-V154 HydrophobicContact CG1-CG1 3.96Å; V141-V154 HydrophobicContact CG1-CG2 4.32Å; V141-Q155 CarbonylContact C-O 3.58Å; V141-Q155 WeakPolarHBondContact CA-O 3.39Å; V141-Q156 HydrophobicContact CG2-CB 4.08Å; V141-Q156 HydrophobicContact CG2-CG 4.03Å
142D98.4Very high96.5Very high87 Ų8758.5 Ų58.547%0.46531%0.306SS..EExtended strand (participates in β ladder)trans-85.9125.1172.8-71.6-50.6000110.2L144 V154 Q155D142-L144 HydrophobicContact CB-CD2 4.29Å; D142-V154 CarbonylContact O-C 3.57Å; D142-V154 VanDerWaalsContact O-CA 3.23Å; D142-V154 WeakPolarHBondContact O-CA 3.47Å; D142-Q155 PolarHBondContact N-O 3.45Å; D142-Q155 PolarHBondContact O-N 2.8Å
143I98.6Very high96.7Very high63 Ų6358.6 Ų58.632%0.32331%0.307SS..EExtended strand (participates in β ladder)trans-78.4120.6169.2-62.9168.5000108V137 K146 I151V137-I143 HydrophobicContact CG1-CG1 4.13Å; V137-I143 HydrophobicContact CG2-CD1 3.98Å; V137-I143 HydrophobicContact CG2-CG1 4.17Å; I143-K146 HydrophobicContact CG2-CG 4.08Å; I143-I151 HydrophobicContact CD1-CD1 3.56Å; I143-I151 HydrophobicContact CD1-CG1 4.09Å; I143-I151 HydrophobicContact CG1-CD1 4.03Å; I143-I151 HydrophobicContact CG1-CG1 4.4Å; I143-I151 HydrophobicContact CG1-CG2 4.29Å; I143-I151 HydrophobicContact CG2-CG1 4.32Å; I143-I151 HydrophobicContact CG2-CG2 4.05Å
144L98.5Very high96.9Very high15 Ų1558 Ų588%0.07930%0.304CS..EExtended strand (participates in β ladder)trans-97.6-34.4-179.9-55.3-174.4000112.8I117 K118 D142 A153 Q155 L160I117-L144 HydrophobicContact CG2-CB 3.81Å; I117-L144 HydrophobicContact CG2-CD1 4.42Å; K118-L144 HydrophobicContact CB-CD2 4.43Å; K118-L144 WeakPolarHBondContact CB-O 3.26Å; K118-L144 PolarHBondContact N-O 3.26Å; D142-L144 HydrophobicContact CB-CD2 4.29Å; L144-A153 HydrophobicContact CB-CB 4Å; L144-A153 PolarHBondContact N-O 3.02Å; L144-Q155 HydrophobicContact CD1-CB 3.99Å; L144-Q155 HydrophobicContact CD2-CB 4.42Å; L144-Q155 HydrophobicContact CG-CB 4.33Å; L144-L160 HydrophobicContact CD1-CD1 3.83Å
145C98.2Very high96.9Very high7 Ų759.3 Ų59.35%0.04731%0.31CS..EExtended strand (participates in β ladder)trans-153.2147.1-177.7-171.90000112D116 I117 V152 A153D116-C145 PolarHBondContact O-SG 3.04Å; I117-C145 HydrophobicContact CB-CB 4.43Å; I117-C145 HydrophobicContact CG1-CB 3.98Å; I117-C145 HydrophobicContact CG2-CB 4.39Å; C145-V152 HydrophobicContact CB-CG2 3.98Å; C145-V152 PolarHBondContact O-N 3.36Å; C145-A153 HydrophobicContact CB-CB 3.76Å; C145-A153 PolarHBondContact N-O 3.18Å; C145-A153 PolarHBondContact O-N 2.79Å
146K97.4Very high97Very high104 Ų10457.1 Ų57.145%0.45230%0.3SS..EExtended strand (participates in β ladder)trans-129146.9170.7-65.3-175.8177.9-174.70110.6I143 K150 I151I143-K146 HydrophobicContact CG2-CG 4.08Å; K146-K150 CarbonylContact C-O 3.49Å; K146-K150 WeakPolarHBondContact CA-O 3.16Å; K146-I151 HydrophobicContact CD-CG1 4.41Å; K146-I151 HydrophobicContact CG-CG1 4.06Å
147V93.9Very high96.9Very high15 Ų1553.6 Ų53.69%0.09130%0.301CS..EExtended strand (participates in β ladder)trans-128.5122.7171.4174.20000108F104 F111 T113 L115 F128 E149 K150 V152F104-V147 HydrophobicContact CE1-CG1 4.35Å; F111-V147 HydrophobicContact CE2-CG1 4.29Å; F111-V147 HydrophobicContact CZ-CG1 4.3Å; T113-V147 HydrophobicContact CG2-CG2 4.49Å; L115-V147 HydrophobicContact CD2-CG2 3.27Å; F128-V147 HydrophobicContact CZ-CG2 4.14Å; V147-E149 VanDerWaalsContact C-N 3.3Å; V147-E149 PolarHBondContact O-N 3.36Å; V147-K150 PolarHBondContact N-O 2.86Å; V147-K150 WeakPolarHBondContact O-CB 3.29Å; V147-K150 PolarHBondContact O-N 2.83Å; V147-V152 HydrophobicContact CB-CG1 4.07Å; V147-V152 HydrophobicContact CB-CG2 4.45Å; V147-V152 HydrophobicContact CG2-CG1 4.19Å; V147-V152 HydrophobicContact CG2-CG2 3.79Å
148N89.8Confident96.9Very high138 Ų13853.9 Ų53.974%0.73830%0.298SS*.THydrogen-bonded Turntrans49.750-178.2-58.5-33.9000112.2K150N148-K150 PolarHBondContact O-N 3.46Å
149E91Very high96.9Very high157 Ų15754.1 Ų54.173%0.73429%0.29SS*.THydrogen-bonded Turntrans63.6-5.9-174.6-61-55.6129.400116.7V147V147-E149 VanDerWaalsContact C-N 3.3Å; V147-E149 PolarHBondContact O-N 3.36Å
150K94.9Very high97.1Very high66 Ų6645.7 Ų45.729%0.28725%0.251SS..EExtended strand (participates in β ladder)trans-85.4132.2176.2-66177.8177.6165.60110.3S103 F104 H133 K146 V147 N148 V152S103-K150 PolarHBondContact O-NZ 3.38Å; F104-K150 HydrophobicContact CD1-CD 4.47Å; F104-K150 HydrophobicContact CE1-CD 3.87Å; F104-K150 HydrophobicContact CE2-CD 4.22Å; F104-K150 HydrophobicContact CZ-CB 3.99Å; F104-K150 HydrophobicContact CZ-CD 3.74Å; F104-K150 HydrophobicContact CZ-CG 4.5Å; H133-K150 HydrophobicContact CB-CB 3.94Å; H133-K150 HydrophobicContact CB-CD 4.18Å; H133-K150 HydrophobicContact CB-CG 4.36Å; K146-K150 CarbonylContact C-O 3.49Å; K146-K150 WeakPolarHBondContact CA-O 3.16Å; V147-K150 PolarHBondContact N-O 2.86Å; V147-K150 WeakPolarHBondContact O-CB 3.29Å; V147-K150 PolarHBondContact O-N 2.83Å; N148-K150 PolarHBondContact O-N 3.46Å; K150-V152 PolarHBondContact O-N 2.97Å
151I98.3Very high97.2Very high17 Ų1743.1 Ų43.19%0.08722%0.224CC..EExtended strand (participates in β ladder)trans-73.6127.1175.8-58.8162.7000108.7I134 V137 I143 K146 V154I134-I151 HydrophobicContact CB-CB 3.87Å; I134-I151 HydrophobicContact CB-CG2 3.87Å; I134-I151 HydrophobicContact CD1-CG2 4.01Å; I134-I151 HydrophobicContact CG2-CB 4.33Å; I134-I151 HydrophobicContact CG2-CG2 4.16Å; I134-I151 PolarHBondContact N-O 3.32Å; V137-I151 HydrophobicContact CG1-CD1 3.95Å; I143-I151 HydrophobicContact CD1-CD1 3.56Å; I143-I151 HydrophobicContact CD1-CG1 4.09Å; I143-I151 HydrophobicContact CG1-CD1 4.03Å; I143-I151 HydrophobicContact CG1-CG1 4.4Å; I143-I151 HydrophobicContact CG1-CG2 4.29Å; I143-I151 HydrophobicContact CG2-CG1 4.32Å; I143-I151 HydrophobicContact CG2-CG2 4.05Å; K146-I151 HydrophobicContact CD-CG1 4.41Å; K146-I151 HydrophobicContact CG-CG1 4.06Å; I151-V154 HydrophobicContact CG2-CG1 3.52Å
152V97.8Very high97.2Very high0 Ų042.4 Ų42.40%022%0.22CC..EExtended strand (participates in β ladder)trans-125.1-11.4-175.1-62.60000114F104 F128 C145 V147 K150 V162 S163F104-V152 HydrophobicContact CE2-CG1 4.25Å; F104-V152 HydrophobicContact CZ-CG1 3.84Å; F128-V152 HydrophobicContact CE1-CB 3.99Å; F128-V152 HydrophobicContact CE1-CG1 3.71Å; F128-V152 HydrophobicContact CZ-CB 4.2Å; F128-V152 HydrophobicContact CZ-CG1 4.15Å; F128-V152 HydrophobicContact CZ-CG2 4.34Å; C145-V152 HydrophobicContact CB-CG2 3.98Å; C145-V152 PolarHBondContact O-N 3.36Å; V147-V152 HydrophobicContact CB-CG1 4.07Å; V147-V152 HydrophobicContact CB-CG2 4.45Å; V147-V152 HydrophobicContact CG2-CG1 4.19Å; V147-V152 HydrophobicContact CG2-CG2 3.79Å; K150-V152 PolarHBondContact O-N 2.97Å; V152-V162 CarbonylContact O-C 3.53Å; V152-V162 VanDerWaalsContact O-CA 3.29Å; V152-V162 WeakPolarHBondContact O-CA 3.27Å; V152-S163 PolarHBondContact O-N 3.31Å
153A98.7Very high97.1Very high1 Ų138.3 Ų38.31%0.00820%0.198CC..EExtended strand (participates in β ladder)trans-144132.4172.700000110.5I117 L144 C145 G161 V162 F164I117-A153 HydrophobicContact CG2-CB 4.38Å; L144-A153 HydrophobicContact CB-CB 4Å; L144-A153 PolarHBondContact N-O 3.02Å; C145-A153 HydrophobicContact CB-CB 3.76Å; C145-A153 PolarHBondContact N-O 3.18Å; C145-A153 PolarHBondContact O-N 2.79Å; A153-G161 WeakPolarHBondContact CA-O 3.37Å; A153-V162 HydrophobicContact CB-CG1 3.94Å; A153-F164 HydrophobicContact CB-CE1 4.45Å
154V98.8Very high97Very high0 Ų035.3 Ų35.30%018%0.183CC..EExtended strand (participates in β ladder)trans-140.2153.8178.2-65.90000111.5L95 I97 I134 V137 V141 D142 I151 L160 G161L95-V154 HydrophobicContact CD1-CG2 4.39Å; I97-V154 HydrophobicContact CD1-CG2 4.36Å; I97-V154 HydrophobicContact CG2-CG2 4.32Å; I134-V154 HydrophobicContact CD1-CB 4.15Å; I134-V154 HydrophobicContact CD1-CG1 3.59Å; I134-V154 HydrophobicContact CD1-CG2 3.54Å; I134-V154 HydrophobicContact CG2-CG1 4.49Å; V137-V154 HydrophobicContact CG1-CG1 4.01Å; V141-V154 HydrophobicContact CG1-CB 3.73Å; V141-V154 HydrophobicContact CG1-CG1 3.96Å; V141-V154 HydrophobicContact CG1-CG2 4.32Å; D142-V154 CarbonylContact O-C 3.57Å; D142-V154 VanDerWaalsContact O-CA 3.23Å; D142-V154 WeakPolarHBondContact O-CA 3.47Å; I151-V154 HydrophobicContact CG2-CG1 3.52Å; V154-L160 WeakPolarHBondContact O-CD1 3.3Å; V154-G161 PolarHBondContact N-O 2.75Å; V154-G161 PolarHBondContact O-N 3.22Å
155Q98.7Very high96.9Very high30 Ų3035.2 Ų35.214%0.1418%0.182CC..EExtended strand (participates in β ladder)trans-128.4142.2167.9178.5-176.4-4.800110.3V141 D142 L144 G157 Y159 L160 Y177 I182V141-Q155 CarbonylContact C-O 3.58Å; V141-Q155 WeakPolarHBondContact CA-O 3.39Å; D142-Q155 PolarHBondContact N-O 3.45Å; D142-Q155 PolarHBondContact O-N 2.8Å; L144-Q155 HydrophobicContact CD1-CB 3.99Å; L144-Q155 HydrophobicContact CD2-CB 4.42Å; L144-Q155 HydrophobicContact CG-CB 4.33Å; Q155-G157 PolarHBondContact NE2-O 3.43Å; Q155-Y159 CarbonylContact C-O 3.57Å; Q155-Y159 WeakPolarHBondContact CA-O 3.38Å; Q155-L160 HydrophobicContact CB-CD1 4.3Å; Q155-Y177 PolarHBondContact OE1-OH 3.35Å; Q155-I182 HydrophobicContact CG-CD1 4.13Å
156Q98.3Very high96.8Very high43 Ų4335 Ų3520%0.20118%0.18CC..EExtended strand (participates in β ladder)trans-136103.9168.7-171.9-179.38.300109.5L95 V141 K158 Y159L95-Q156 HydrophobicContact CD2-CB 3.81Å; V141-Q156 HydrophobicContact CG2-CB 4.08Å; V141-Q156 HydrophobicContact CG2-CG 4.03Å; Q156-K158 PolarHBondContact O-N 3.28Å; Q156-Y159 PolarHBondContact N-O 3.2Å; Q156-Y159 PolarHBondContact O-N 3.4Å
157G96.6Very high96.8Very high57 Ų5730.2 Ų30.259%0.58816%0.16SC*.THydrogen-bonded Turntrans54-110.2-174.700000111.2Q155Q155-G157 PolarHBondContact NE2-O 3.43Å
158K97.8Very high96.9Very high58 Ų5833.5 Ų33.525%0.25218%0.176SC..THydrogen-bonded Turntrans-9510.5-179.467.9-174.9165.4-162.30115.7T68 P70 M71 Q156 I182 A186T68-K158 VanDerWaalsContact CB-NZ 3.34Å; T68-K158 VanDerWaalsContact O-CD 3.29Å; T68-K158 WeakPolarHBondContact O-CD 3.49Å; T68-K158 WeakPolarHBondContact O-CE 3.48Å; T68-K158 PolarHBondContact O-NZ 3.49Å; P70-K158 VanDerWaalsContact CA-O 3.29Å; P70-K158 WeakPolarHBondContact CA-O 3.27Å; P70-K158 HydrophobicContact CB-CB 4.1Å; P70-K158 HydrophobicContact CG-CB 4.2Å; P70-K158 HydrophobicContact CG-CD 4.25Å; M71-K158 PolarHBondContact N-O 2.97Å; Q156-K158 PolarHBondContact O-N 3.28Å; K158-I182 VanDerWaalsContact CA-CG2 3.47Å; K158-I182 HydrophobicContact CB-CG2 4.06Å; K158-A186 HydrophobicContact CB-CB 4.42Å
159Y98.6Very high97.2Very high31 Ų3127.4 Ų27.412%0.12214%0.144CC..EExtended strand (participates in β ladder)trans-113126.2-179.1-54.4-60.6000110.1L69 M71 K94 Q155 Q156L69-Y159 WeakPolarHBondContact O-CE1 3.45Å; M71-Y159 HydrophobicContact CB-CD1 3.92Å; M71-Y159 HydrophobicContact CB-CE1 4.32Å; M71-Y159 HydrophobicContact CG-CD1 4.3Å; M71-Y159 HydrophobicContact CG-CE1 4.18Å; M71-Y159 CarbonylContact O-C 3.59Å; M71-Y159 WeakPolarHBondContact O-CA 3.24Å; K94-Y159 HydrophobicContact CB-CD1 4.07Å; K94-Y159 HydrophobicContact CB-CD2 4.32Å; K94-Y159 HydrophobicContact CB-CE1 4.13Å; K94-Y159 HydrophobicContact CB-CE2 4.37Å; K94-Y159 HydrophobicContact CB-CG 4.17Å; K94-Y159 HydrophobicContact CD-CE1 4.14Å; K94-Y159 HydrophobicContact CD-CE2 4.41Å; K94-Y159 HydrophobicContact CG-CE1 4.25Å; K94-Y159 WeakPolarHBondContact O-CD2 3.31Å; Q155-Y159 CarbonylContact C-O 3.57Å; Q155-Y159 WeakPolarHBondContact CA-O 3.38Å; Q156-Y159 PolarHBondContact N-O 3.2Å; Q156-Y159 PolarHBondContact O-N 3.4Å
160L98.8Very high97.5Very high1 Ų125.1 Ų25.11%0.00514%0.137CC..EExtended strand (participates in β ladder)trans-114138.2176.1-176.467.7000108.9M71 F72 G73 L144 V154 Q155 V174 Y177 F178 I182M71-L160 PolarHBondContact O-N 3.17Å; F72-L160 CarbonylContact C-O 3.55Å; F72-L160 VanDerWaalsContact CA-O 3.32Å; F72-L160 WeakPolarHBondContact CA-O 3.45Å; F72-L160 HydrophobicContact CB-CB 4.34Å; F72-L160 HydrophobicContact CD2-CB 3.79Å; F72-L160 HydrophobicContact CD2-CD2 3.55Å; F72-L160 HydrophobicContact CD2-CG 3.61Å; F72-L160 HydrophobicContact CE2-CD2 3.66Å; F72-L160 HydrophobicContact CE2-CG 3.86Å; F72-L160 HydrophobicContact CG-CB 4.36Å; F72-L160 HydrophobicContact CG-CD2 4.05Å; F72-L160 HydrophobicContact CG-CG 4.44Å; F72-L160 HydrophobicContact CZ-CD2 4.24Å; G73-L160 PolarHBondContact N-O 3.04Å; L144-L160 HydrophobicContact CD1-CD1 3.83Å; V154-L160 WeakPolarHBondContact O-CD1 3.3Å; Q155-L160 HydrophobicContact CB-CD1 4.3Å; L160-V174 HydrophobicContact CD2-CG1 4.25Å; L160-Y177 HydrophobicContact CD1-CE1 4.42Å; L160-Y177 HydrophobicContact CD2-CD1 4.26Å; L160-F178 HydrophobicContact CB-CD2 4.36Å; L160-F178 HydrophobicContact CD2-CB 3.9Å; L160-I182 HydrophobicContact CB-CD1 3.86Å; L160-I182 HydrophobicContact CD1-CD1 4.33Å; L160-I182 HydrophobicContact CD2-CD1 4.36Å; L160-I182 HydrophobicContact CG-CD1 4.42Å
161G98.7Very high97.6Very high0 Ų022.9 Ų22.90%013%0.128CC..EExtended strand (participates in β ladder)trans-139.4129.8177.900000111.5G73 A153 V154G73-G161 WeakPolarHBondContact O-CA 3.49Å; A153-G161 WeakPolarHBondContact CA-O 3.37Å; V154-G161 PolarHBondContact N-O 2.75Å; V154-G161 PolarHBondContact O-N 3.22Å
162V98.6Very high97.6Very high1 Ų126.3 Ų26.31%0.00614%0.14CC..EExtended strand (participates in β ladder)trans-131.4144.1176.6-590000112F72 G73 T74 C75 L78 V152 A153 F164 P166 V174F72-V162 HydrophobicContact CE2-CB 4.4Å; F72-V162 HydrophobicContact CE2-CG1 4.04Å; F72-V162 HydrophobicContact CE2-CG2 3.63Å; F72-V162 HydrophobicContact CZ-CG2 3.9Å; G73-V162 PolarHBondContact O-N 2.86Å; T74-V162 HydrophobicContact CG2-CG2 3.71Å; C75-V162 PolarHBondContact N-O 3.1Å; L78-V162 WeakPolarHBondContact CB-O 3.39Å; V152-V162 CarbonylContact O-C 3.53Å; V152-V162 VanDerWaalsContact O-CA 3.29Å; V152-V162 WeakPolarHBondContact O-CA 3.27Å; A153-V162 HydrophobicContact CB-CG1 3.94Å; V162-F164 HydrophobicContact CB-CD1 3.97Å; V162-F164 HydrophobicContact CB-CE1 3.61Å; V162-F164 HydrophobicContact CB-CE2 4.49Å; V162-F164 HydrophobicContact CB-CZ 3.89Å; V162-F164 HydrophobicContact CG1-CE1 3.85Å; V162-F164 HydrophobicContact CG1-CZ 3.85Å; V162-F164 HydrophobicContact CG2-CE1 4.39Å; V162-F164 HydrophobicContact CG2-CE2 4.47Å; V162-F164 HydrophobicContact CG2-CZ 4.32Å; V162-P166 HydrophobicContact CG2-CG 4.43Å; V162-V174 HydrophobicContact CG1-CG1 4.43Å
163S97.2Very high97.6Very high0 Ų030.3 Ų30.30%016%0.155CC..SBendtrans-79.4-20.3179.8-77.60000114A131 P132 V152A131-S163 WeakPolarHBondContact CB-O 3.49Å; P132-S163 WeakPolarHBondContact O-CB 3.15Å; P132-S163 PolarHBondContact O-OG 3.02Å; V152-S163 PolarHBondContact O-N 3.31Å
164F96.6Very high97.6Very high0 Ų030.2 Ų30.20%016%0.155CC..SBendtrans-101.8178.1-176.358.4-86.8000111.4L115 I117 I124 V127 F128 A153 V162 P166 V174L115-F164 HydrophobicContact CD1-CD1 3.57Å; L115-F164 HydrophobicContact CD1-CD2 4.26Å; L115-F164 HydrophobicContact CD1-CE1 3.43Å; L115-F164 VanDerWaalsContact CD1-CE1 3.43Å; L115-F164 HydrophobicContact CD1-CE2 4.13Å; L115-F164 HydrophobicContact CD1-CG 4.01Å; L115-F164 HydrophobicContact CD1-CZ 3.74Å; I117-F164 HydrophobicContact CD1-CE1 4.04Å; I117-F164 HydrophobicContact CD1-CZ 3.52Å; I124-F164 HydrophobicContact CG2-CE2 4.27Å; I124-F164 HydrophobicContact CG2-CZ 4.45Å; V127-F164 CarbonylContact O-C 3.38Å; V127-F164 WeakPolarHBondContact O-CA 3.43Å; V127-F164 VanDerWaalsContact O-CB 3.32Å; V127-F164 WeakPolarHBondContact O-CB 3.46Å; F128-F164 HydrophobicContact CD1-CB 3.97Å; F128-F164 HydrophobicContact CD2-CB 4.01Å; F128-F164 HydrophobicContact CE1-CB 3.78Å; F128-F164 HydrophobicContact CE1-CD1 4.2Å; F128-F164 HydrophobicContact CE1-CG 4.46Å; F128-F164 HydrophobicContact CE2-CB 3.81Å; F128-F164 HydrophobicContact CE2-CD1 4.48Å; F128-F164 HydrophobicContact CE2-CG 4.35Å; F128-F164 HydrophobicContact CG-CB 4.08Å; F128-F164 HydrophobicContact CZ-CB 3.7Å; F128-F164 AromaticContact CZ-CD1 3.82Å; F128-F164 HydrophobicContact CZ-CD1 3.82Å; F128-F164 HydrophobicContact CZ-CG 4.08Å; A153-F164 HydrophobicContact CB-CE1 4.45Å; V162-F164 HydrophobicContact CB-CD1 3.97Å; V162-F164 HydrophobicContact CB-CE1 3.61Å; V162-F164 HydrophobicContact CB-CE2 4.49Å; V162-F164 HydrophobicContact CB-CZ 3.89Å; V162-F164 HydrophobicContact CG1-CE1 3.85Å; V162-F164 HydrophobicContact CG1-CZ 3.85Å; V162-F164 HydrophobicContact CG2-CE1 4.39Å; V162-F164 HydrophobicContact CG2-CE2 4.47Å; V162-F164 HydrophobicContact CG2-CZ 4.32Å; F164-P166 HydrophobicContact CD2-CB 4.42Å; F164-P166 HydrophobicContact CD2-CG 4.47Å; F164-P166 HydrophobicContact CE2-CB 4.05Å; F164-P166 HydrophobicContact CE2-CG 4.2Å; F164-P166 VanDerWaalsContact O-CD 3.27Å; F164-P166 WeakPolarHBondContact O-CD 2.89Å; F164-V174 HydrophobicContact CE2-CG2 4.34Å; F164-V174 HydrophobicContact CZ-CG2 4.42Å
165H96.5Very high97.6Very high14 Ų1430.2 Ų30.27%0.06516%0.155CC..  trans-112.282.4-178.5-66.2-87.8000111C75 V127 E167 L168C75-H165 WeakPolarHBondContact CB-CE1 3.46Å; C75-H165 VanDerWaalsContact CB-NE2 3.33Å; C75-H165 WeakPolarHBondContact CB-NE2 3.23Å; C75-H165 PolarHBondContact SG-NE2 2.92Å; C75-H165 VanDerWaalsContact SG-NE2 3.35Å; V127-H165 HydrophobicContact CB-CB 4.41Å; V127-H165 PolarHBondContact O-N 3.1Å; H165-E167 VanDerWaalsContact C-OE2 3.28Å; H165-E167 VanDerWaalsContact CA-OE2 3.24Å; H165-E167 WeakPolarHBondContact CA-OE2 3.2Å; H165-E167 IonicContact CE1-OE1 3.23Å; H165-E167 IonicContact CG-OE1 3.47Å; H165-E167 IonicContact ND1-OE1 2.84Å; H165-E167 PolarHBondContact ND1-OE1 3.23Å; H165-E167 PolarHBondContact O-N 2.84Å; H165-L168 HydrophobicContact CB-CB 4.19Å; H165-L168 HydrophobicContact CB-CD1 3.6Å; H165-L168 HydrophobicContact CB-CG 3.7Å; H165-L168 PolarHBondContact O-N 3.46Å; H165-L168 VanDerWaalsContact O-N 3.16Å
166P97Very high97.6Very high1 Ų130.9 Ų30.91%0.00616%0.159CC..G310 helixtrans-57.6-32.1174.524.2-32.6000111.4H18 F72 T74 V162 F164 L168 T169 V174H18-P166 PolarHBondContact CE1-O 2.69Å; F72-P166 HydrophobicContact CZ-CG 4.02Å; T74-P166 HydrophobicContact CG2-CG 3.89Å; V162-P166 HydrophobicContact CG2-CG 4.43Å; F164-P166 HydrophobicContact CD2-CB 4.42Å; F164-P166 HydrophobicContact CD2-CG 4.47Å; F164-P166 HydrophobicContact CE2-CB 4.05Å; F164-P166 HydrophobicContact CE2-CG 4.2Å; F164-P166 VanDerWaalsContact O-CD 3.27Å; F164-P166 WeakPolarHBondContact O-CD 2.89Å; P166-L168 PolarHBondContact O-N 2.69Å; P166-L168 VanDerWaalsContact O-N 3.1Å; P166-T169 PolarHBondContact O-N 3.23Å; P166-T169 PolarHBondContact O-OG1 2.75Å; P166-V174 HydrophobicContact CB-CB 4.12Å; P166-V174 HydrophobicContact CB-CG2 4.21Å; P166-V174 HydrophobicContact CG-CB 4.37Å; P166-V174 HydrophobicContact CG-CG1 4.39Å
167E96.4Very high97.6Very high5 Ų530.1 Ų30.12%0.02316%0.155CC..G310 helixtrans-63.3-17.7-179.472.7-82.5-167.600114.4A11 E14 H15 T74 H165 T169A11-E167 HydrophobicContact CB-CG 3.69Å; E14-E167 HydrophobicContact CB-CB 3.93Å; E14-E167 HydrophobicContact CB-CG 4.22Å; E14-E167 WeakPolarHBondContact CB-O 3.17Å; H15-E167 IonicContact CE1-OE2 3.36Å; H15-E167 PolarHBondContact CE1-OE2 3.04Å; H15-E167 VanDerWaalsContact NE2-CD 3.31Å; H15-E167 IonicContact NE2-OE1 3.71Å; H15-E167 IonicContact NE2-OE2 2.74Å; T74-E167 PolarHBondContact OG1-OE1 3.01Å; T74-E167 PolarHBondContact OG1-OE2 3.34Å; H165-E167 VanDerWaalsContact C-OE2 3.28Å; H165-E167 VanDerWaalsContact CA-OE2 3.24Å; H165-E167 WeakPolarHBondContact CA-OE2 3.2Å; H165-E167 IonicContact CE1-OE1 3.23Å; H165-E167 IonicContact CG-OE1 3.47Å; H165-E167 IonicContact ND1-OE1 2.84Å; H165-E167 PolarHBondContact ND1-OE1 3.23Å; H165-E167 PolarHBondContact O-N 2.84Å; E167-T169 PolarHBondContact O-N 2.74Å
168L95.8Very high97.7Very high84 Ų8427.4 Ų27.444%0.4413%0.127SC..G310 helixtrans-853.1176.6-62.2-178.6000113.1V127 I129 H165 P166V127-L168 HydrophobicContact CB-CB 4.43Å; V127-L168 HydrophobicContact CG1-CB 4.37Å; V127-L168 HydrophobicContact CG1-CD1 4.08Å; V127-L168 HydrophobicContact CG2-CB 4.34Å; I129-L168 HydrophobicContact CD1-CD1 3.59Å; H165-L168 HydrophobicContact CB-CB 4.19Å; H165-L168 HydrophobicContact CB-CD1 3.6Å; H165-L168 HydrophobicContact CB-CG 3.7Å; H165-L168 PolarHBondContact O-N 3.46Å; H165-L168 VanDerWaalsContact O-N 3.16Å; P166-L168 PolarHBondContact O-N 2.69Å; P166-L168 VanDerWaalsContact O-N 3.1Å
169T96.5Very high97.8Very high10 Ų1024.6 Ų24.66%0.06112%0.115CC..SBendtrans-117171.2179.175.10000110.6H18 E125 V127 P166 E167 D171H18-T169 PolarHBondContact NE2-O 2.97Å; E125-T169 HydrophobicContact CB-CG2 3.94Å; E125-T169 HydrophobicContact CG-CG2 3.7Å; E125-T169 WeakPolarHBondContact OE2-CB 3.35Å; V127-T169 HydrophobicContact CG2-CG2 3.46Å; V127-T169 VanDerWaalsContact CG2-CG2 3.46Å; P166-T169 PolarHBondContact O-N 3.23Å; P166-T169 PolarHBondContact O-OG1 2.75Å; E167-T169 PolarHBondContact O-N 2.74Å; T169-D171 VanDerWaalsContact C-N 3.26Å; T169-D171 WeakPolarHBondContact OG1-CB 3.35Å; T169-D171 PolarHBondContact OG1-N 3.07Å
170D96.2Very high97.7Very high108 Ų10824.8 Ų24.858%0.57812%0.118SC*.SBendtrans-82.5-4.1167.4-74.8-43.6000112.6R17 Y172R17-D170 IonicContact CZ-OD1 3.85Å; R17-D170 VanDerWaalsContact CZ-OD1 3.23Å; R17-D170 IonicContact NH1-OD1 2.69Å; R17-D170 PolarHBondContact NH1-OD1 2.77Å; R17-D170 IonicContact NH2-OD1 3.56Å; R17-D170 PolarHBondContact NH2-OD1 2.89Å; D170-Y172 PolarHBondContact O-N 3.03Å
171D97.9Very high97.6Very high19 Ų1928.7 Ų28.710%0.10214%0.136CC..  trans-82.397.3-179.8-170.6-4.1000112.1H18 I124 E125 T169 R173H18-D171 PolarHBondContact CE1-O 2.84Å; I124-D171 WeakPolarHBondContact CD1-OD2 3.19Å; E125-D171 HydrophobicContact CB-CB 4.49Å; T169-D171 VanDerWaalsContact C-N 3.26Å; T169-D171 WeakPolarHBondContact OG1-CB 3.35Å; T169-D171 PolarHBondContact OG1-N 3.07Å; D171-R173 VanDerWaalsContact C-N 3.32Å; D171-R173 WeakPolarHBondContact OD1-CB 3.08Å; D171-R173 WeakPolarHBondContact OD1-CG 3.34Å; D171-R173 IonicContact OD1-CZ 3.64Å; D171-R173 PolarHBondContact OD1-N 3.34Å; D171-R173 IonicContact OD1-NE 2.86Å; D171-R173 PolarHBondContact OD1-NE 2.68Å; D171-R173 IonicContact OD1-NH2 3.86Å; D171-R173 IonicContact OD2-CZ 3.57Å; D171-R173 IonicContact OD2-NE 3.15Å; D171-R173 PolarHBondContact OD2-NE 2.83Å; D171-R173 VanDerWaalsContact OD2-NE 3.15Å; D171-R173 IonicContact OD2-NH2 3.78Å; D171-R173 PolarHBondContact OD2-NH2 2.63Å
172Y97.9Very high97.5Very high90 Ų9029 Ų2935%0.35314%0.137SC..  trans-863.4178.763.9-85.1000113.8L21 D170 V174 T175 D176L21-Y172 HydrophobicContact CB-CD1 3.86Å; L21-Y172 HydrophobicContact CB-CD2 3.97Å; L21-Y172 HydrophobicContact CB-CE1 4.21Å; L21-Y172 HydrophobicContact CB-CE2 4.31Å; L21-Y172 HydrophobicContact CB-CG 3.74Å; L21-Y172 HydrophobicContact CD1-CD1 3.86Å; L21-Y172 HydrophobicContact CD1-CG 4.27Å; L21-Y172 HydrophobicContact CG-CD1 4.42Å; D170-Y172 PolarHBondContact O-N 3.03Å; Y172-V174 VanDerWaalsContact C-N 3.28Å; Y172-V174 PolarHBondContact O-N 3.36Å; Y172-T175 WeakPolarHBondContact O-CB 3.4Å; Y172-T175 PolarHBondContact O-N 2.99Å; Y172-D176 HydrophobicContact CD2-CB 4.25Å; Y172-D176 PolarHBondContact O-N 3.36Å
173R98.6Very high97.5Very high83 Ų8329.3 Ų29.331%0.31314%0.139SC..Hα-helixtrans-62.4-29.7-173.5-69.2176.6-71.1178.90.9113.8I120 D123 I124 D171 Y177I120-R173 HydrophobicContact CG2-CB 4.07Å; D123-R173 PolarHBondContact O-NH2 3.39Å; D123-R173 IonicContact OD1-CZ 3.53Å; D123-R173 IonicContact OD1-NH1 2.69Å; D123-R173 PolarHBondContact OD1-NH1 3.07Å; D123-R173 IonicContact OD1-NH2 3.32Å; D123-R173 PolarHBondContact OD1-NH2 2.83Å; D123-R173 IonicContact OD2-NH1 3.23Å; D123-R173 IonicContact OD2-NH2 3.36Å; I124-R173 HydrophobicContact CD1-CB 3.78Å; D171-R173 VanDerWaalsContact C-N 3.32Å; D171-R173 WeakPolarHBondContact OD1-CB 3.08Å; D171-R173 WeakPolarHBondContact OD1-CG 3.34Å; D171-R173 IonicContact OD1-CZ 3.64Å; D171-R173 PolarHBondContact OD1-N 3.34Å; D171-R173 IonicContact OD1-NE 2.86Å; D171-R173 PolarHBondContact OD1-NE 2.68Å; D171-R173 IonicContact OD1-NH2 3.86Å; D171-R173 IonicContact OD2-CZ 3.57Å; D171-R173 IonicContact OD2-NE 3.15Å; D171-R173 PolarHBondContact OD2-NE 2.83Å; D171-R173 VanDerWaalsContact OD2-NE 3.15Å; D171-R173 IonicContact OD2-NH2 3.78Å; D171-R173 PolarHBondContact OD2-NH2 2.63Å; R173-Y177 VanDerWaalsContact O-CB 3.31Å; R173-Y177 WeakPolarHBondContact O-CB 3.33Å; R173-Y177 PolarHBondContact O-N 3.19Å
174V98.7Very high97.4Very high0 Ų035 Ų350%016%0.164CC..Hα-helixtrans-69.7-41.9174.5-1750000111.1F72 I117 I120 I124 L160 V162 F164 P166 Y172 Y177 F178F72-V174 HydrophobicContact CE1-CG1 4.25Å; F72-V174 HydrophobicContact CE2-CG1 4.2Å; F72-V174 HydrophobicContact CZ-CG1 3.59Å; I117-V174 HydrophobicContact CD1-CG2 4.42Å; I120-V174 HydrophobicContact CD1-CG1 4.36Å; I120-V174 HydrophobicContact CD1-CG2 4.45Å; I124-V174 HydrophobicContact CD1-CG2 4.3Å; I124-V174 HydrophobicContact CG2-CG2 3.64Å; L160-V174 HydrophobicContact CD2-CG1 4.25Å; V162-V174 HydrophobicContact CG1-CG1 4.43Å; F164-V174 HydrophobicContact CE2-CG2 4.34Å; F164-V174 HydrophobicContact CZ-CG2 4.42Å; P166-V174 HydrophobicContact CB-CB 4.12Å; P166-V174 HydrophobicContact CB-CG2 4.21Å; P166-V174 HydrophobicContact CG-CB 4.37Å; P166-V174 HydrophobicContact CG-CG1 4.39Å; Y172-V174 VanDerWaalsContact C-N 3.28Å; Y172-V174 PolarHBondContact O-N 3.36Å; V174-Y177 PolarHBondContact O-N 3.32Å; V174-F178 PolarHBondContact O-N 2.77Å
175T98.6Very high97.1Very high0 Ų042.4 Ų42.40%020%0.196CC..Hα-helixtrans-66.8-43.1174.8-60.70000110.5H18 I19 I42 Y172 Y177 F178 I179H18-T175 HydrophobicContact CB-CG2 3.87Å; H18-T175 PolarHBondContact ND1-OG1 2.94Å; I19-T175 HydrophobicContact CG1-CG2 4.01Å; I42-T175 HydrophobicContact CD1-CG2 4.1Å; Y172-T175 WeakPolarHBondContact O-CB 3.4Å; Y172-T175 PolarHBondContact O-N 2.99Å; T175-Y177 VanDerWaalsContact C-N 3.32Å; T175-Y177 PolarHBondContact O-N 2.85Å; T175-F178 WeakPolarHBondContact O-CB 3.37Å; T175-F178 PolarHBondContact O-N 2.84Å; T175-I179 HydrophobicContact CG2-CD1 3.77Å; T175-I179 HydrophobicContact CG2-CG1 4.46Å; T175-I179 VanDerWaalsContact O-CG1 3.3Å; T175-I179 WeakPolarHBondContact O-CG1 3.48Å; T175-I179 PolarHBondContact O-N 3.1Å
176D98.4Very high96.5Very high43 Ų4346.7 Ų46.723%0.2323%0.234CC..Hα-helixtrans-56.9-46.8173.8-178.282.7000111S22 Y172 F178 I179 N180S22-D176 WeakPolarHBondContact OG-CA 3.34Å; S22-D176 PolarHBondContact OG-N 3.06Å; Y172-D176 HydrophobicContact CD2-CB 4.25Å; Y172-D176 PolarHBondContact O-N 3.36Å; D176-F178 PolarHBondContact O-N 2.87Å; D176-I179 PolarHBondContact O-N 3.16Å; D176-I179 VanDerWaalsContact O-N 3.17Å; D176-N180 VanDerWaalsContact O-CB 3.32Å; D176-N180 WeakPolarHBondContact O-CB 3.43Å; D176-N180 PolarHBondContact O-N 3.25Å; D176-N180 PolarHBondContact OD1-ND2 2.87Å
177Y98.6Very high96.5Very high27 Ų2749 Ų4911%0.10625%0.246CC..Hα-helixtrans-57.6-49.4175.9179.3-96.1000112G119 I120 Q155 L160 R173 V174 T175 I179 H181 I182G119-Y177 WeakPolarHBondContact O-CD2 3.48Å; G119-Y177 WeakPolarHBondContact O-CE2 3.39Å; I120-Y177 HydrophobicContact CD1-CD1 3.71Å; I120-Y177 HydrophobicContact CD1-CD2 4.27Å; I120-Y177 HydrophobicContact CD1-CE1 4.33Å; I120-Y177 HydrophobicContact CD1-CG 3.67Å; I120-Y177 HydrophobicContact CG1-CD1 4.02Å; I120-Y177 HydrophobicContact CG1-CD2 3.7Å; I120-Y177 HydrophobicContact CG1-CE1 4.42Å; I120-Y177 HydrophobicContact CG1-CE2 4.11Å; I120-Y177 HydrophobicContact CG1-CG 3.63Å; Q155-Y177 PolarHBondContact OE1-OH 3.35Å; L160-Y177 HydrophobicContact CD1-CE1 4.42Å; L160-Y177 HydrophobicContact CD2-CD1 4.26Å; R173-Y177 VanDerWaalsContact O-CB 3.31Å; R173-Y177 WeakPolarHBondContact O-CB 3.33Å; R173-Y177 PolarHBondContact O-N 3.19Å; V174-Y177 PolarHBondContact O-N 3.32Å; T175-Y177 VanDerWaalsContact C-N 3.32Å; T175-Y177 PolarHBondContact O-N 2.85Å; Y177-I179 VanDerWaalsContact C-N 3.28Å; Y177-I179 PolarHBondContact O-N 2.76Å; Y177-H181 HydrophobicContact CD2-CB 3.84Å; Y177-H181 AromaticContact CD2-CG 3.78Å; Y177-H181 AromaticContact CD2-ND1 3.8Å; Y177-H181 HydrophobicContact CE2-CB 3.83Å; Y177-H181 AromaticContact CE2-CG 3.99Å; Y177-H181 HydrophobicContact CG-CB 4.36Å; Y177-H181 WeakPolarHBondContact O-CA 3.5Å; Y177-H181 VanDerWaalsContact O-CB 3.24Å; Y177-H181 WeakPolarHBondContact O-CB 3.48Å; Y177-H181 PolarHBondContact O-N 3.46Å; Y177-I182 HydrophobicContact CD1-CD1 4.2Å; Y177-I182 HydrophobicContact CE1-CD1 3.81Å; Y177-I182 HydrophobicContact CE1-CG1 4.12Å; Y177-I182 PolarHBondContact O-N 3.11Å
178F98.8Very high96.5Very high0 Ų051.3 Ų51.30%026%0.257CS..Iπ-helixtrans-54.5-46.9175.8170.9-118.6000111.2I3 I42 P70 F72 L160 V174 T175 D176 I182 V183I3-F178 HydrophobicContact CG2-CE1 4.22Å; I42-F178 HydrophobicContact CD1-CD1 4.47Å; I42-F178 HydrophobicContact CG1-CD1 4.19Å; I42-F178 HydrophobicContact CG1-CE1 3.94Å; P70-F178 HydrophobicContact CB-CE2 4.02Å; P70-F178 HydrophobicContact CB-CZ 4.2Å; F72-F178 HydrophobicContact CB-CB 4.39Å; F72-F178 HydrophobicContact CB-CD1 3.79Å; F72-F178 HydrophobicContact CB-CD2 3.65Å; F72-F178 HydrophobicContact CB-CE1 3.89Å; F72-F178 HydrophobicContact CB-CE2 3.75Å; F72-F178 HydrophobicContact CB-CG 3.66Å; F72-F178 HydrophobicContact CB-CZ 3.86Å; F72-F178 HydrophobicContact CD1-CB 4.25Å; F72-F178 HydrophobicContact CD1-CD1 4.25Å; F72-F178 HydrophobicContact CD1-CG 4.26Å; F72-F178 HydrophobicContact CG-CB 4.39Å; F72-F178 HydrophobicContact CG-CD1 4.42Å; F72-F178 HydrophobicContact CG-CD2 4.47Å; F72-F178 HydrophobicContact CG-CG 4.18Å; L160-F178 HydrophobicContact CB-CD2 4.36Å; L160-F178 HydrophobicContact CD2-CB 3.9Å; V174-F178 PolarHBondContact O-N 2.77Å; T175-F178 WeakPolarHBondContact O-CB 3.37Å; T175-F178 PolarHBondContact O-N 2.84Å; D176-F178 PolarHBondContact O-N 2.87Å; F178-I182 HydrophobicContact CD2-CB 4.2Å; F178-I182 HydrophobicContact CD2-CD1 4.3Å; F178-I182 HydrophobicContact CD2-CG2 4.4Å; F178-I182 WeakPolarHBondContact O-CA 3.29Å; F178-I182 WeakPolarHBondContact O-CB 3.13Å; F178-I182 PolarHBondContact O-N 2.75Å; F178-V183 HydrophobicContact CD1-CG2 4.23Å; F178-V183 HydrophobicContact CD2-CG2 4.27Å; F178-V183 HydrophobicContact CE1-CG2 3.81Å; F178-V183 HydrophobicContact CE2-CG2 3.85Å; F178-V183 HydrophobicContact CG-CG2 4.46Å; F178-V183 HydrophobicContact CZ-CG2 3.61Å; F178-V183 WeakPolarHBondContact O-CG2 3.35Å; F178-V183 PolarHBondContact O-N 3.09Å
179I98.6Very high96.6Very high0 Ų049.5 Ų49.50%025%0.247CC..Iπ-helixtrans-75.6-52-174.2-57.1165000111.4M1 I3 I19 H24 T175 D176 Y177 V183 K184M1-I179 HydrophobicContact CE-CG2 3.19Å; I3-I179 HydrophobicContact CD1-CG1 4.22Å; I3-I179 HydrophobicContact CD1-CG2 3.94Å; I3-I179 HydrophobicContact CG1-CD1 4.01Å; I3-I179 HydrophobicContact CG1-CG1 3.96Å; I3-I179 HydrophobicContact CG1-CG2 4.08Å; I3-I179 HydrophobicContact CG2-CG1 4.48Å; I19-I179 HydrophobicContact CB-CD1 4.33Å; I19-I179 HydrophobicContact CG1-CD1 4.1Å; I19-I179 HydrophobicContact CG2-CD1 4.19Å; H24-I179 WeakPolarHBondContact CD2-CG2 3.32Å; H24-I179 WeakPolarHBondContact NE2-CG2 3.31Å; T175-I179 HydrophobicContact CG2-CD1 3.77Å; T175-I179 HydrophobicContact CG2-CG1 4.46Å; T175-I179 VanDerWaalsContact O-CG1 3.3Å; T175-I179 WeakPolarHBondContact O-CG1 3.48Å; T175-I179 PolarHBondContact O-N 3.1Å; D176-I179 PolarHBondContact O-N 3.16Å; D176-I179 VanDerWaalsContact O-N 3.17Å; Y177-I179 VanDerWaalsContact C-N 3.28Å; Y177-I179 PolarHBondContact O-N 2.76Å; I179-V183 WeakPolarHBondContact O-CB 3.34Å; I179-V183 PolarHBondContact O-N 3.38Å; I179-K184 PolarHBondContact O-N 3.14Å
180N97.7Very high96.6Very high35 Ų3551.8 Ų51.819%0.18726%0.258CS..Iπ-helixtrans-81.7-24.5-170.4-75.4-51.6000114H24 D176 K184H24-N180 PolarHBondContact NE2-OD1 3.41Å; D176-N180 VanDerWaalsContact O-CB 3.32Å; D176-N180 WeakPolarHBondContact O-CB 3.43Å; D176-N180 PolarHBondContact O-N 3.25Å; D176-N180 PolarHBondContact OD1-ND2 2.87Å; N180-K184 WeakPolarHBondContact OD1-CE 3.33Å; N180-K184 PolarHBondContact OD1-NZ 2.85Å
181H96.7Very high96.6Very high83 Ų8348.3 Ų48.338%0.38424%0.238SC..Iπ-helixtrans-109.2-24.8-178.7-62.879.6000113.8Y177 K185Y177-H181 HydrophobicContact CD2-CB 3.84Å; Y177-H181 AromaticContact CD2-CG 3.78Å; Y177-H181 AromaticContact CD2-ND1 3.8Å; Y177-H181 HydrophobicContact CE2-CB 3.83Å; Y177-H181 AromaticContact CE2-CG 3.99Å; Y177-H181 HydrophobicContact CG-CB 4.36Å; Y177-H181 WeakPolarHBondContact O-CA 3.5Å; Y177-H181 VanDerWaalsContact O-CB 3.24Å; Y177-H181 WeakPolarHBondContact O-CB 3.48Å; Y177-H181 PolarHBondContact O-N 3.46Å; H181-K185 VanDerWaalsContact O-CD 3.25Å; H181-K185 WeakPolarHBondContact O-CD 3.42Å
182I97.5Very high96.5Very high6 Ų650.3 Ų50.33%0.03125%0.247CC..Iπ-helixtrans-105.5-60.2179.7-56.8178.6000111Q155 K158 L160 Y177 F178 K184 K185 A186Q155-I182 HydrophobicContact CG-CD1 4.13Å; K158-I182 VanDerWaalsContact CA-CG2 3.47Å; K158-I182 HydrophobicContact CB-CG2 4.06Å; L160-I182 HydrophobicContact CB-CD1 3.86Å; L160-I182 HydrophobicContact CD1-CD1 4.33Å; L160-I182 HydrophobicContact CD2-CD1 4.36Å; L160-I182 HydrophobicContact CG-CD1 4.42Å; Y177-I182 HydrophobicContact CD1-CD1 4.2Å; Y177-I182 HydrophobicContact CE1-CD1 3.81Å; Y177-I182 HydrophobicContact CE1-CG1 4.12Å; Y177-I182 PolarHBondContact O-N 3.11Å; F178-I182 HydrophobicContact CD2-CB 4.2Å; F178-I182 HydrophobicContact CD2-CD1 4.3Å; F178-I182 HydrophobicContact CD2-CG2 4.4Å; F178-I182 WeakPolarHBondContact O-CA 3.29Å; F178-I182 WeakPolarHBondContact O-CB 3.13Å; F178-I182 PolarHBondContact O-N 2.75Å; I182-K184 PolarHBondContact O-N 2.7Å; I182-K185 PolarHBondContact O-N 3.16Å; I182-A186 PolarHBondContact O-N 3.31Å
183V97.7Very high96.4Very high8 Ų847.4 Ų47.45%0.04824%0.24CC..G310 helixtrans-62.6-47.8-175.2177.40000111.5M1 I3 E39 P70 F178 I179 K185 A186M1-V183 HydrophobicContact CE-CG1 4.24Å; M1-V183 HydrophobicContact SD-CG1 4.05Å; I3-V183 HydrophobicContact CD1-CB 4.49Å; I3-V183 HydrophobicContact CD1-CG1 3.99Å; I3-V183 HydrophobicContact CD1-CG2 4.26Å; E39-V183 HydrophobicContact CB-CG1 3.94Å; E39-V183 WeakPolarHBondContact O-CG1 3.25Å; P70-V183 HydrophobicContact CB-CG2 3.93Å; P70-V183 HydrophobicContact CG-CG2 4.35Å; F178-V183 HydrophobicContact CD1-CG2 4.23Å; F178-V183 HydrophobicContact CD2-CG2 4.27Å; F178-V183 HydrophobicContact CE1-CG2 3.81Å; F178-V183 HydrophobicContact CE2-CG2 3.85Å; F178-V183 HydrophobicContact CG-CG2 4.46Å; F178-V183 HydrophobicContact CZ-CG2 3.61Å; F178-V183 WeakPolarHBondContact O-CG2 3.35Å; F178-V183 PolarHBondContact O-N 3.09Å; I179-V183 WeakPolarHBondContact O-CB 3.34Å; I179-V183 PolarHBondContact O-N 3.38Å; V183-K185 PolarHBondContact O-N 3.3Å; V183-A186 PolarHBondContact O-N 3.19Å
184K94.9Very high96.2Very high119 Ų11944.7 Ų44.752%0.51723%0.234SC..G310 helixtrans-59.3-17.7178.6-75.7-169.6176.4168.50115M1 I179 N180 I182M1-K184 HydrophobicContact CE-CD 4.13Å; M1-K184 HydrophobicContact CE-CG 3.33Å; M1-K184 HydrophobicContact SD-CG 3.68Å; I179-K184 PolarHBondContact O-N 3.14Å; N180-K184 WeakPolarHBondContact OD1-CE 3.33Å; N180-K184 PolarHBondContact OD1-NZ 2.85Å; I182-K184 PolarHBondContact O-N 2.7Å
185K90.6Very high96Very high155 Ų15548.4 Ų48.467%0.67425%0.254SS*.G310 helixtrans-109-1.9-175.5-59.7-172.2-168.7165.40113.4H181 I182 V183H181-K185 VanDerWaalsContact O-CD 3.25Å; H181-K185 WeakPolarHBondContact O-CD 3.42Å; I182-K185 PolarHBondContact O-N 3.16Å; V183-K185 PolarHBondContact O-N 3.3Å
186A84.3Confident95.8Very high105 Ų10552.8 Ų52.887%0.86828%0.277SS*.  trans-81.80-178.600000111.9P70 K158 I182 V183P70-A186 HydrophobicContact CG-CB 3.57Å; K158-A186 HydrophobicContact CB-CB 4.42Å; I182-A186 PolarHBondContact O-N 3.31Å; V183-A186 PolarHBondContact O-N 3.19Å

Retrieved 186 of 186 residues in 1034.8 ms (Link to these results)

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