A0A3Q0KJF5_SCHMA Loading...

Magnesium-dependent phosphatase 1, putative

AlphaFold DB , UniProt , Accession A0A3Q0KJF5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 177 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
1M47.9Very low79.8Confident189 Ų18979.1 Ų79.193%0.93148%0.475SS*.  0-59.40-121.2172.884.300111T3 V4 D5M1-T3 PolarHBondContact O-N 3.3Å; M1-T3 VanDerWaalsContact O-N 3.09Å; M1-V4 PolarHBondContact O-N 3.21Å; M1-D5 PolarHBondContact O-N 2.85Å
2V58.1Low81.1Confident129 Ų12978.8 Ų78.878%0.78246%0.459SS*.Hα-helixtrans-54.2-33.1-179.1-174.70000114.4
3T65.2Low82.3Confident29 Ų2975.1 Ų75.118%0.17844%0.436CS..Hα-helixtrans-75.4-38.6-178.146.90000113.9M1 D5 F6 V61 M65 E68M1-T3 PolarHBondContact O-N 3.3Å; M1-T3 VanDerWaalsContact O-N 3.09Å; T3-D5 PolarHBondContact O-N 3.44Å; T3-F6 WeakPolarHBondContact O-CB 3.38Å; T3-F6 PolarHBondContact O-N 3.32Å; T3-F6 VanDerWaalsContact O-N 3.13Å; T3-V61 HydrophobicContact CG2-CG2 3.77Å; T3-M65 HydrophobicContact CG2-CB 3.97Å; T3-M65 HydrophobicContact CG2-CG 4.29Å; T3-M65 HydrophobicContact CG2-SD 4.37Å; T3-M65 WeakPolarHBondContact O-CG 3.37Å; T3-M65 VanDerWaalsContact O-SD 3.35Å; T3-E68 PolarHBondContact OG1-OE2 3.3Å; T3-E68 VanDerWaalsContact OG1-OE2 3.14Å
4V65.1Low83.4Confident85 Ų8569.8 Ų69.852%0.51541%0.405SS..Hα-helixtrans-65.3-35177.4179.50000110.4M1 F6 L7 S8M1-V4 PolarHBondContact O-N 3.21Å; V4-F6 PolarHBondContact O-N 3.25Å; V4-L7 PolarHBondContact O-N 3.41Å; V4-S8 PolarHBondContact O-N 3.46Å; V4-S8 PolarHBondContact O-OG 3.39Å
5D81.8Confident84.4Confident97 Ų9771.9 Ų71.952%0.51941%0.408SS..Hα-helixtrans-66-25.6175.9-61.8-27.7000112.8M1 T3 S8M1-D5 PolarHBondContact O-N 2.85Å; T3-D5 PolarHBondContact O-N 3.44Å; D5-S8 WeakPolarHBondContact CA-OG 3.08Å; D5-S8 PolarHBondContact O-OG 3.26Å; D5-S8 VanDerWaalsContact O-OG 3.11Å
6F92.7Very high85.3Confident44 Ų4467.4 Ų67.419%0.19338%0.382CS..Hα-helixtrans-68.6-48.7177.7179.2-85.2000111.8T3 V4 F10 M65 L156 L159 K160 L163T3-F6 WeakPolarHBondContact O-CB 3.38Å; T3-F6 PolarHBondContact O-N 3.32Å; T3-F6 VanDerWaalsContact O-N 3.13Å; V4-F6 PolarHBondContact O-N 3.25Å; F6-F10 HydrophobicContact CD1-CE2 4.47Å; F6-F10 HydrophobicContact CE1-CE2 4.23Å; F6-F10 WeakPolarHBondContact O-CD2 3.43Å; F6-F10 VanDerWaalsContact O-CE2 3.3Å; F6-F10 WeakPolarHBondContact O-CE2 3.06Å; F6-M65 HydrophobicContact CB-SD 3.66Å; F6-M65 HydrophobicContact CD1-CE 3.47Å; F6-M65 VanDerWaalsContact CD1-CE 3.47Å; F6-M65 HydrophobicContact CD1-SD 3.53Å; F6-M65 VanDerWaalsContact CD1-SD 3.53Å; F6-M65 HydrophobicContact CE1-CE 3.72Å; F6-M65 HydrophobicContact CE1-SD 4.36Å; F6-M65 HydrophobicContact CG-CE 4.21Å; F6-M65 HydrophobicContact CG-SD 3.77Å; F6-L156 HydrophobicContact CE2-CD2 4.21Å; F6-L156 HydrophobicContact CZ-CD2 4.37Å; F6-L159 HydrophobicContact CE1-CD2 3.89Å; F6-L159 HydrophobicContact CE1-CG 4.07Å; F6-L159 HydrophobicContact CZ-CD2 4.32Å; F6-L159 HydrophobicContact CZ-CG 4.3Å; F6-K160 HydrophobicContact CE2-CB 4.04Å; F6-K160 HydrophobicContact CE2-CG 4.37Å; F6-K160 HydrophobicContact CZ-CB 3.76Å; F6-K160 HydrophobicContact CZ-CG 4.36Å; F6-L163 HydrophobicContact CE1-CD1 3.7Å; F6-L163 HydrophobicContact CZ-CD1 4.49Å
7L93.6Very high86.1Confident11 Ų1163.5 Ų63.56%0.05836%0.36CS..Hα-helixtrans-74.8-29.8-178.2-67.3177.7000112.5V4 A9 F10 L13 M65 I72 L163V4-L7 PolarHBondContact O-N 3.41Å; L7-A9 PolarHBondContact O-N 3.42Å; L7-F10 PolarHBondContact O-N 3.49Å; L7-L13 HydrophobicContact CD2-CD2 4.3Å; L7-M65 HydrophobicContact CD1-CG 4.04Å; L7-M65 HydrophobicContact CD2-CE 4.32Å; L7-M65 HydrophobicContact CG-CE 4.44Å; L7-M65 HydrophobicContact CG-CG 4.14Å; L7-M65 HydrophobicContact CG-SD 4.29Å; L7-I72 HydrophobicContact CD1-CD1 3.99Å; L7-I72 HydrophobicContact CD2-CD1 4.03Å; L7-L163 HydrophobicContact CD2-CD1 3.84Å
8S91.1Very high86.8Confident84 Ų8459.9 Ų59.959%0.58734%0.34SS*.Hα-helixtrans-69-17.317969.20000113.6V4 D5 F10V4-S8 PolarHBondContact O-N 3.46Å; V4-S8 PolarHBondContact O-OG 3.39Å; D5-S8 WeakPolarHBondContact CA-OG 3.08Å; D5-S8 PolarHBondContact O-OG 3.26Å; D5-S8 VanDerWaalsContact O-OG 3.11Å; S8-F10 PolarHBondContact O-N 3.37Å
9A93.3Very high87.5Confident77 Ų7756.8 Ų56.864%0.63632%0.322SS*.THydrogen-bonded Turntrans-67.7-9.2174.700000114L7L7-A9 PolarHBondContact O-N 3.42Å
10F94.9Very high88Confident20 Ų2054.4 Ų54.49%0.08831%0.308CS..  trans-110.7128.4-178.5-57.9-86.7000111.3F6 L7 S8 R12 L13 K160 L163 K164F6-F10 HydrophobicContact CD1-CE2 4.47Å; F6-F10 HydrophobicContact CE1-CE2 4.23Å; F6-F10 WeakPolarHBondContact O-CD2 3.43Å; F6-F10 VanDerWaalsContact O-CE2 3.3Å; F6-F10 WeakPolarHBondContact O-CE2 3.06Å; L7-F10 PolarHBondContact O-N 3.49Å; S8-F10 PolarHBondContact O-N 3.37Å; F10-R12 VanDerWaalsContact C-N 3.34Å; F10-L13 HydrophobicContact CB-CD2 3.8Å; F10-L13 HydrophobicContact CB-CG 4.41Å; F10-L13 HydrophobicContact CD2-CD2 4.4Å; F10-L13 HydrophobicContact CG-CD2 4.36Å; F10-K160 HydrophobicContact CZ-CG 4.03Å; F10-L163 HydrophobicContact CD1-CB 3.7Å; F10-L163 HydrophobicContact CD2-CB 4.14Å; F10-L163 HydrophobicContact CD2-CD1 3.98Å; F10-L163 HydrophobicContact CE1-CB 3.43Å; F10-L163 VanDerWaalsContact CE1-CB 3.43Å; F10-L163 HydrophobicContact CE2-CB 3.91Å; F10-L163 HydrophobicContact CE2-CD1 3.64Å; F10-L163 HydrophobicContact CE2-CG 4.44Å; F10-L163 HydrophobicContact CG-CB 4.04Å; F10-L163 HydrophobicContact CZ-CB 3.54Å; F10-L163 HydrophobicContact CZ-CD1 4.01Å; F10-L163 HydrophobicContact CZ-CG 4.44Å; F10-K164 HydrophobicContact CE1-CB 4.45Å; F10-K164 HydrophobicContact CE1-CG 3.81Å
11S93.7Very high88.5Confident105 Ų10551.8 Ų51.873%0.73429%0.293SS*.SBendtrans-74.9-23.6178.966.80000113.2Q167S11-Q167 VanDerWaalsContact OG-CD 3.31Å; S11-Q167 PolarHBondContact OG-OE1 3.2Å
12R95.5Very high90.9Very high76 Ų7643.5 Ų43.529%0.28725%0.253SS..SBendtrans-132.9130.2176179179.7169.8152.8-3.2109.1F10 D126 F166 Q167F10-R12 VanDerWaalsContact C-N 3.34Å; R12-D126 IonicContact NH2-OD1 3.73Å; R12-F166 HydrophobicContact CG-CD1 4.09Å; R12-F166 HydrophobicContact CG-CE1 3.82Å; R12-Q167 HydrophobicContact CB-CG 4.38Å
13L96.7Very high92.9Very high30 Ų3040.1 Ų40.116%0.15723%0.228CC..  trans-122.2148.3-179-69.2169.2000110L7 F10 K71 I72 L163 F166L7-L13 HydrophobicContact CD2-CD2 4.3Å; F10-L13 HydrophobicContact CB-CD2 3.8Å; F10-L13 HydrophobicContact CB-CG 4.41Å; F10-L13 HydrophobicContact CD2-CD2 4.4Å; F10-L13 HydrophobicContact CG-CD2 4.36Å; L13-K71 HydrophobicContact CD1-CD 4.04Å; L13-I72 HydrophobicContact CB-CD1 4.27Å; L13-I72 HydrophobicContact CB-CG1 4.4Å; L13-I72 HydrophobicContact CD1-CD1 4.26Å; L13-I72 HydrophobicContact CD2-CD1 4.21Å; L13-I72 HydrophobicContact CG-CD1 4.48Å; L13-L163 HydrophobicContact CD2-CD2 3.95Å; L13-F166 WeakPolarHBondContact O-CE1 3.35Å
14P97.9Very high94.5Very high1 Ų138.7 Ų38.71%0.00622%0.219CC..  trans-64154.5168.432.1-38.5000110.1I17 I72 D126 L128 L163 F166P14-I17 HydrophobicContact CB-CG1 4.39Å; P14-I17 HydrophobicContact CG-CD1 3.85Å; P14-I17 HydrophobicContact CG-CG1 3.64Å; P14-I72 WeakPolarHBondContact O-CG1 3.18Å; P14-D126 CarbonylContact C-O 3.58Å; P14-D126 WeakPolarHBondContact CA-O 3.36Å; P14-D126 WeakPolarHBondContact CB-O 3.48Å; P14-L128 HydrophobicContact CB-CD1 4.46Å; P14-L128 HydrophobicContact CB-CG 3.92Å; P14-L128 HydrophobicContact CG-CD1 3.81Å; P14-L128 HydrophobicContact CG-CG 3.82Å; P14-L163 HydrophobicContact CG-CD2 4.01Å; P14-F166 HydrophobicContact CB-CD1 4.49Å; P14-F166 HydrophobicContact CB-CD2 4.37Å; P14-F166 HydrophobicContact CB-CE1 4.17Å; P14-F166 HydrophobicContact CB-CE2 4.03Å; P14-F166 HydrophobicContact CB-CZ 3.94Å; P14-F166 VanDerWaalsContact N-CE1 3.27Å
15K98.4Very high96.1Very high102 Ų10234.7 Ų34.744%0.44320%0.195SC..SBendtrans-87.5-24.3175.4-65.5174.6-176.2154.40112K73 I122 D126K15-K73 PolarHBondContact O-N 3.24Å; K15-I122 HydrophobicContact CB-CD1 3.78Å; K15-I122 HydrophobicContact CB-CG1 4.05Å; K15-I122 HydrophobicContact CB-CG2 3.79Å; K15-I122 HydrophobicContact CD-CG2 4.39Å; K15-D126 HydrophobicContact CB-CB 4.22Å; K15-D126 HydrophobicContact CD-CB 4Å; K15-D126 WeakPolarHBondContact CE-OD2 3.3Å; K15-D126 HydrophobicContact CG-CB 4.15Å; K15-D126 PolarHBondContact N-O 2.75Å; K15-D126 IonicContact NZ-OD2 2.86Å; K15-D126 PolarHBondContact NZ-OD2 3.39Å
16L98.9Very high96.8Very high0 Ų030 Ų300%017%0.17CC..EExtended strand (participates in β ladder)trans-137.2131.2176175.261.7000110.4V18 K73 Y101 F116 I122 D126 M127 L128L16-V18 HydrophobicContact CD1-CG2 4.21Å; L16-V18 HydrophobicContact CD2-CG2 3.95Å; L16-V18 HydrophobicContact CG-CG2 3.8Å; L16-K73 WeakPolarHBondContact CA-O 3.3Å; L16-K73 HydrophobicContact CD1-CB 3.89Å; L16-K73 WeakPolarHBondContact CD1-O 3.44Å; L16-Y101 HydrophobicContact CD1-CD2 3.95Å; L16-Y101 HydrophobicContact CD1-CE2 4.36Å; L16-F116 HydrophobicContact CD2-CB 3.87Å; L16-F116 HydrophobicContact CD2-CG 4.26Å; L16-I122 HydrophobicContact CB-CD1 3.82Å; L16-I122 HydrophobicContact CB-CG2 4.31Å; L16-D126 PolarHBondContact N-O 3.24Å; L16-M127 HydrophobicContact CB-CG 4.18Å; L16-M127 HydrophobicContact CD2-CE 4.06Å; L16-M127 HydrophobicContact CD2-CG 4.34Å; L16-M127 HydrophobicContact CD2-SD 3.93Å; L16-M127 CarbonylContact O-C 3.57Å; L16-M127 VanDerWaalsContact O-CA 3.27Å; L16-M127 WeakPolarHBondContact O-CA 3.26Å; L16-L128 PolarHBondContact O-N 3.5Å
17I98.9Very high97.1Very high0 Ų030.7 Ų30.70%018%0.178CC..EExtended strand (participates in β ladder)trans-114.5125.7169.3-59.4-179.8000108.1P14 F19 I66 I72 K73 G75 L128 F130 L159P14-I17 HydrophobicContact CB-CG1 4.39Å; P14-I17 HydrophobicContact CG-CD1 3.85Å; P14-I17 HydrophobicContact CG-CG1 3.64Å; I17-F19 HydrophobicContact CB-CE2 4.48Å; I17-F19 HydrophobicContact CG2-CD2 4.22Å; I17-F19 HydrophobicContact CG2-CE1 4.45Å; I17-F19 HydrophobicContact CG2-CE2 3.47Å; I17-F19 VanDerWaalsContact CG2-CE2 3.47Å; I17-F19 HydrophobicContact CG2-CZ 3.6Å; I17-I66 HydrophobicContact CB-CD1 4.32Å; I17-I66 HydrophobicContact CD1-CD1 3.88Å; I17-I66 HydrophobicContact CD1-CG1 4.28Å; I17-I66 HydrophobicContact CG2-CD1 4.19Å; I17-I72 HydrophobicContact CB-CG2 4.33Å; I17-I72 HydrophobicContact CD1-CD1 4.24Å; I17-I72 HydrophobicContact CD1-CG2 3.82Å; I17-I72 HydrophobicContact CG1-CG2 3.67Å; I17-K73 PolarHBondContact N-O 3.45Å; I17-G75 PolarHBondContact O-N 2.85Å; I17-L128 HydrophobicContact CD1-CD1 4.38Å; I17-L128 HydrophobicContact CG1-CB 4.19Å; I17-L128 HydrophobicContact CG1-CD1 4.39Å; I17-L128 HydrophobicContact CG2-CB 4.33Å; I17-F130 HydrophobicContact CG2-CD2 3.97Å; I17-F130 HydrophobicContact CG2-CE2 3.7Å; I17-L159 HydrophobicContact CD1-CD1 4.21Å
18V98.9Very high97.3Very high0 Ų030.8 Ų30.80%018%0.179CC..EExtended strand (participates in β ladder)trans-113.2136179.7-175.10000110L16 G75 A77 F113 F116 L128 F129 F130L16-V18 HydrophobicContact CD1-CG2 4.21Å; L16-V18 HydrophobicContact CD2-CG2 3.95Å; L16-V18 HydrophobicContact CG-CG2 3.8Å; V18-G75 WeakPolarHBondContact CA-O 3.37Å; V18-A77 HydrophobicContact CG1-CB 3.93Å; V18-F113 HydrophobicContact CB-CE1 4.49Å; V18-F113 HydrophobicContact CB-CZ 3.84Å; V18-F113 HydrophobicContact CG1-CE2 4.2Å; V18-F113 HydrophobicContact CG1-CZ 4Å; V18-F113 HydrophobicContact CG2-CE1 4.12Å; V18-F113 HydrophobicContact CG2-CZ 3.93Å; V18-F116 HydrophobicContact CB-CE2 4.45Å; V18-F116 HydrophobicContact CG1-CD2 4.41Å; V18-F116 HydrophobicContact CG1-CE2 3.61Å; V18-F116 HydrophobicContact CG1-CZ 3.97Å; V18-F116 HydrophobicContact CG2-CD2 3.97Å; V18-F116 HydrophobicContact CG2-CE2 3.95Å; V18-L128 PolarHBondContact N-O 3.44Å; V18-F129 HydrophobicContact CB-CD2 3.98Å; V18-F129 HydrophobicContact CG1-CD2 3.96Å; V18-F129 HydrophobicContact CG1-CE2 4.14Å; V18-F129 WeakPolarHBondContact O-CA 3.48Å; V18-F129 WeakPolarHBondContact O-CD2 3.33Å; V18-F130 PolarHBondContact O-N 2.96Å
19F98.9Very high97.6Very high0 Ų032.7 Ų32.70%017%0.173CC..EExtended strand (participates in β ladder)trans-115.3141.4171.8-63.4-85.3000111I17 T24 L25 I62 L63 I66 L74 G75 C76 A77 F130 I154I17-F19 HydrophobicContact CB-CE2 4.48Å; I17-F19 HydrophobicContact CG2-CD2 4.22Å; I17-F19 HydrophobicContact CG2-CE1 4.45Å; I17-F19 HydrophobicContact CG2-CE2 3.47Å; I17-F19 VanDerWaalsContact CG2-CE2 3.47Å; I17-F19 HydrophobicContact CG2-CZ 3.6Å; F19-T24 HydrophobicContact CB-CG2 4.42Å; F19-T24 HydrophobicContact CD1-CG2 4.4Å; F19-L25 HydrophobicContact CB-CD1 4.23Å; F19-L25 HydrophobicContact CB-CD2 4.15Å; F19-L25 HydrophobicContact CB-CG 4.27Å; F19-L25 HydrophobicContact CD1-CD2 4.19Å; F19-L25 HydrophobicContact CG-CD2 4.15Å; F19-I62 HydrophobicContact CE1-CG2 4.47Å; F19-I62 HydrophobicContact CE2-CG2 4.36Å; F19-I62 HydrophobicContact CZ-CG2 3.76Å; F19-L63 HydrophobicContact CD2-CD2 3.84Å; F19-L63 HydrophobicContact CE2-CD2 4Å; F19-I66 HydrophobicContact CE2-CD1 3.75Å; F19-I66 HydrophobicContact CZ-CD1 3.94Å; F19-L74 HydrophobicContact CD2-CD1 3.69Å; F19-L74 HydrophobicContact CE2-CD1 3.63Å; F19-G75 PolarHBondContact N-O 2.78Å; F19-C76 CarbonylContact O-C 3.56Å; F19-C76 WeakPolarHBondContact O-CA 3.41Å; F19-A77 PolarHBondContact O-N 3.3Å; F19-F130 HydrophobicContact CD1-CB 3.64Å; F19-F130 AromaticContact CD1-CD2 3.86Å; F19-F130 HydrophobicContact CD1-CD2 3.86Å; F19-F130 AromaticContact CD1-CG 3.99Å; F19-F130 HydrophobicContact CD1-CG 3.99Å; F19-F130 HydrophobicContact CE1-CB 3.89Å; F19-F130 AromaticContact CE1-CD2 3.37Å; F19-F130 HydrophobicContact CE1-CD2 3.37Å; F19-F130 HydrophobicContact CE1-CE2 4Å; F19-F130 AromaticContact CE1-CG 3.7Å; F19-F130 HydrophobicContact CE1-CG 3.7Å; F19-F130 AromaticContact CZ-CD2 3.9Å; F19-F130 HydrophobicContact CZ-CD2 3.9Å; F19-F130 HydrophobicContact CZ-CE2 4.17Å; F19-I154 HydrophobicContact CD1-CD1 4.4Å; F19-I154 HydrophobicContact CD1-CG1 4.27Å; F19-I154 HydrophobicContact CE1-CD1 3.73Å; F19-I154 HydrophobicContact CE1-CG1 3.67Å
20D98.8Very high97.8Very high9 Ų929 Ų295%0.04814%0.143CC..  trans-65.5170.2152.3-17268.9000111D22 T24 L25 A77 K109 F130 D131D20-D22 PolarHBondContact OD2-N 3.29Å; D20-T24 HydrophobicContact CB-CG2 4.3Å; D20-T24 WeakPolarHBondContact O-CG2 3.47Å; D20-L25 WeakPolarHBondContact O-CG 3.48Å; D20-A77 WeakPolarHBondContact CA-O 3.39Å; D20-K109 IonicContact OD1-NZ 2.79Å; D20-K109 PolarHBondContact OD1-NZ 3.05Å; D20-F130 PolarHBondContact N-O 3.41Å; D20-D131 HydrophobicContact CB-CB 4.08Å; D20-D131 WeakPolarHBondContact CB-OD2 3.4Å
21L98.7Very high97.9Very high0 Ų032.2 Ų32.20%016%0.161CC..SBendtrans-104.1-64.3-179.4-63.4-174.7000112T24 L25 W26 C76 A86 L90 I104L21-T24 PolarHBondContact O-N 3.21Å; L21-L25 HydrophobicContact CD2-CD1 3.71Å; L21-L25 PolarHBondContact O-N 2.76Å; L21-W26 HydrophobicContact CB-CH2 4.03Å; L21-W26 HydrophobicContact CB-CZ2 3.55Å; L21-W26 HydrophobicContact CD1-CH2 3.95Å; L21-W26 HydrophobicContact CD1-CZ2 3.98Å; L21-W26 HydrophobicContact CD2-CH2 4.04Å; L21-W26 HydrophobicContact CD2-CZ2 4.44Å; L21-W26 HydrophobicContact CG-CH2 4.23Å; L21-W26 HydrophobicContact CG-CZ2 4.19Å; L21-W26 PolarHBondContact O-N 2.94Å; L21-C76 HydrophobicContact CD2-CB 3.83Å; L21-A86 HydrophobicContact CD1-CB 4.23Å; L21-L90 HydrophobicContact CD1-CD1 4.48Å; L21-L90 HydrophobicContact CD2-CD2 4.21Å; L21-I104 HydrophobicContact CD1-CD1 3.77Å; L21-I104 HydrophobicContact CD1-CG1 4.1Å
22D98.2Very high98.1Very high15 Ų1530.3 Ų30.38%0.0815%0.145CC..BIsolated β-bridgetrans-71.9134.8-171.5-69.3-23.3000109.3D20 T24 W26 L28 C30D20-D22 PolarHBondContact OD2-N 3.29Å; D22-T24 PolarHBondContact O-N 3.45Å; D22-W26 PolarHBondContact OD1-NE1 3.13Å; D22-L28 WeakPolarHBondContact CA-O 3.45Å; D22-L28 VanDerWaalsContact CB-O 3.25Å; D22-L28 WeakPolarHBondContact CB-O 3.39Å; D22-L28 VanDerWaalsContact OD1-O 3.13Å; D22-C30 WeakPolarHBondContact OD1-CB 3.33Å; D22-C30 PolarHBondContact OD1-N 3.07Å; D22-C30 PolarHBondContact OD2-N 3.26Å; D22-C30 PolarHBondContact OD2-SG 3.33Å
23F98.5Very high98.1Very high57 Ų5730.3 Ų30.325%0.2515%0.148CC..THydrogen-bonded Turntrans54.56-174.2-66.6-85.6000116.4W26 W29 Y56 D132F23-W26 WeakPolarHBondContact CA-O 3.39Å; F23-W26 PolarHBondContact N-O 2.96Å; F23-W29 AromaticContact CD2-CD1 3.84Å; F23-W29 HydrophobicContact CD2-CG 4.4Å; F23-W29 AromaticContact CD2-NE1 3.58Å; F23-W29 AromaticContact CE2-CD1 3.61Å; F23-W29 AromaticContact CE2-CD2 3.62Å; F23-W29 HydrophobicContact CE2-CD2 3.62Å; F23-W29 AromaticContact CE2-CE2 3.39Å; F23-W29 HydrophobicContact CE2-CE3 4.33Å; F23-W29 AromaticContact CE2-CG 3.74Å; F23-W29 HydrophobicContact CE2-CG 3.74Å; F23-W29 AromaticContact CE2-CZ2 3.91Å; F23-W29 HydrophobicContact CE2-CZ2 3.91Å; F23-W29 AromaticContact CE2-NE1 3.37Å; F23-W29 HydrophobicContact CZ-CD2 4.39Å; F23-W29 HydrophobicContact CZ-CZ2 4.42Å; F23-Y56 WeakPolarHBondContact O-CE2 3.34Å; F23-Y56 PolarHBondContact O-OH 2.92Å; F23-D132 HydrophobicContact CB-CB 4.09Å; F23-D132 WeakPolarHBondContact CB-OD2 3.4Å
24T98.8Very high98.2Very high0 Ų029.3 Ų29.30%014%0.143CC..THydrogen-bonded Turntrans-110.1-53.3175.9-65.40000111.9F19 D20 L21 D22 Y56 D132 V150 I154F19-T24 HydrophobicContact CB-CG2 4.42Å; F19-T24 HydrophobicContact CD1-CG2 4.4Å; D20-T24 HydrophobicContact CB-CG2 4.3Å; D20-T24 WeakPolarHBondContact O-CG2 3.47Å; L21-T24 PolarHBondContact O-N 3.21Å; D22-T24 PolarHBondContact O-N 3.45Å; T24-Y56 VanDerWaalsContact O-CD2 3.3Å; T24-Y56 WeakPolarHBondContact O-CD2 3.34Å; T24-D132 PolarHBondContact OG1-N 2.99Å; T24-V150 HydrophobicContact CG2-CG1 4.47Å; T24-V150 HydrophobicContact CG2-CG2 4.23Å; T24-I154 PolarHBondContact O-N 3.24Å
25L98.8Very high98.2Very high0 Ų035 Ų350%017%0.165CC..THydrogen-bonded Turntrans-101.3-27.3177.3-62.4179.2000112.9F19 D20 L21 Y56 A59 L63 W95 F99 I154F19-L25 HydrophobicContact CB-CD1 4.23Å; F19-L25 HydrophobicContact CB-CD2 4.15Å; F19-L25 HydrophobicContact CB-CG 4.27Å; F19-L25 HydrophobicContact CD1-CD2 4.19Å; F19-L25 HydrophobicContact CG-CD2 4.15Å; D20-L25 WeakPolarHBondContact O-CG 3.48Å; L21-L25 HydrophobicContact CD2-CD1 3.71Å; L21-L25 PolarHBondContact O-N 2.76Å; L25-Y56 VanDerWaalsContact C-CD2 3.41Å; L25-Y56 WeakPolarHBondContact O-CD2 3.42Å; L25-Y56 PolarHBondContact O-N 3.18Å; L25-A59 HydrophobicContact CD2-CB 4.14Å; L25-L63 HydrophobicContact CD1-CD1 4.21Å; L25-L63 HydrophobicContact CD1-CD2 4.5Å; L25-L63 HydrophobicContact CD2-CD1 4.41Å; L25-L63 HydrophobicContact CD2-CD2 4.28Å; L25-W95 HydrophobicContact CB-CH2 4.29Å; L25-W95 HydrophobicContact CB-CZ3 3.83Å; L25-W95 HydrophobicContact CD1-CE3 4.43Å; L25-W95 HydrophobicContact CD1-CZ3 4.09Å; L25-F99 HydrophobicContact CD1-CZ 4.01Å; L25-I154 HydrophobicContact CD2-CG2 3.87Å
26W98.5Very high98.1Very high0 Ų032.4 Ų32.40%016%0.159CC..BIsolated β-bridgetrans-138.3152.5174.148.663.4000111.8L21 D22 F23 L28 D54 V55 Y56 L89 L90 L93 W95L21-W26 HydrophobicContact CB-CH2 4.03Å; L21-W26 HydrophobicContact CB-CZ2 3.55Å; L21-W26 HydrophobicContact CD1-CH2 3.95Å; L21-W26 HydrophobicContact CD1-CZ2 3.98Å; L21-W26 HydrophobicContact CD2-CH2 4.04Å; L21-W26 HydrophobicContact CD2-CZ2 4.44Å; L21-W26 HydrophobicContact CG-CH2 4.23Å; L21-W26 HydrophobicContact CG-CZ2 4.19Å; L21-W26 PolarHBondContact O-N 2.94Å; D22-W26 PolarHBondContact OD1-NE1 3.13Å; F23-W26 WeakPolarHBondContact CA-O 3.39Å; F23-W26 PolarHBondContact N-O 2.96Å; W26-L28 HydrophobicContact CB-CG 4.36Å; W26-L28 VanDerWaalsContact CD1-O 3.24Å; W26-L28 HydrophobicContact CG-CD1 4.28Å; W26-L28 HydrophobicContact CG-CG 4.13Å; W26-L28 PolarHBondContact NE1-O 3.38Å; W26-L28 PolarHBondContact O-N 3.12Å; W26-D54 WeakPolarHBondContact CB-O 3.47Å; W26-V55 HydrophobicContact CB-CG1 4.38Å; W26-Y56 WeakPolarHBondContact O-CE2 3.47Å; W26-L89 HydrophobicContact CD2-CD2 3.98Å; W26-L89 HydrophobicContact CE3-CD2 4.05Å; W26-L89 HydrophobicContact CE3-CG 4.4Å; W26-L89 HydrophobicContact CH2-CD2 3.97Å; W26-L89 HydrophobicContact CH2-CG 4.19Å; W26-L89 HydrophobicContact CZ2-CD2 3.88Å; W26-L89 HydrophobicContact CZ3-CD2 4.05Å; W26-L89 HydrophobicContact CZ3-CG 4.1Å; W26-L90 HydrophobicContact CH2-CD2 3.9Å; W26-L90 HydrophobicContact CH2-CG 4.22Å; W26-L90 HydrophobicContact CZ3-CD2 3.86Å; W26-L93 HydrophobicContact CE3-CD1 3.8Å; W26-L93 HydrophobicContact CZ3-CD1 3.76Å; W26-W95 HydrophobicContact CE3-CE3 4.47Å; W26-W95 AromaticContact CE3-CZ3 3.79Å; W26-W95 HydrophobicContact CE3-CZ3 3.79Å; W26-W95 HydrophobicContact CZ3-CE3 4.13Å; W26-W95 AromaticContact CZ3-CZ3 3.88Å; W26-W95 HydrophobicContact CZ3-CZ3 3.88Å
27P97.9Very high98Very high57 Ų5736.1 Ų36.137%0.3718%0.184SC..SBendtrans-85.747.6-172.736.4-37.7000113.2D54 Y56P27-D54 WeakPolarHBondContact CD-O 3.37Å; P27-D54 HydrophobicContact CG-CB 4.45Å; P27-Y56 WeakPolarHBondContact CA-OH 3.38Å; P27-Y56 HydrophobicContact CB-CE1 3.93Å; P27-Y56 HydrophobicContact CB-CE2 4.33Å
28L97.8Very high98Very high13 Ų1337.2 Ų37.27%0.06819%0.188CC..SBendtrans-157.1160.3-175.460.987.7000113.1D22 W26 C30 H33 V34 V53D22-L28 WeakPolarHBondContact CA-O 3.45Å; D22-L28 VanDerWaalsContact CB-O 3.25Å; D22-L28 WeakPolarHBondContact CB-O 3.39Å; D22-L28 VanDerWaalsContact OD1-O 3.13Å; W26-L28 HydrophobicContact CB-CG 4.36Å; W26-L28 VanDerWaalsContact CD1-O 3.24Å; W26-L28 HydrophobicContact CG-CD1 4.28Å; W26-L28 HydrophobicContact CG-CG 4.13Å; W26-L28 PolarHBondContact NE1-O 3.38Å; W26-L28 PolarHBondContact O-N 3.12Å; L28-C30 HydrophobicContact CD1-CB 4.42Å; L28-H33 HydrophobicContact CB-CB 3.93Å; L28-V34 HydrophobicContact CD1-CG1 4.3Å; L28-V34 HydrophobicContact CD1-CG2 3.98Å; L28-V34 HydrophobicContact CD2-CG1 3.73Å; L28-V53 HydrophobicContact CD2-CG1 3.88Å
29W98.1Very high97.9Very high124 Ų12441.7 Ų41.747%0.4721%0.211SC..  trans-87123.4159.6-61.7-57.3000110.1F23 D31 T32 H33F23-W29 AromaticContact CD2-CD1 3.84Å; F23-W29 HydrophobicContact CD2-CG 4.4Å; F23-W29 AromaticContact CD2-NE1 3.58Å; F23-W29 AromaticContact CE2-CD1 3.61Å; F23-W29 AromaticContact CE2-CD2 3.62Å; F23-W29 HydrophobicContact CE2-CD2 3.62Å; F23-W29 AromaticContact CE2-CE2 3.39Å; F23-W29 HydrophobicContact CE2-CE3 4.33Å; F23-W29 AromaticContact CE2-CG 3.74Å; F23-W29 HydrophobicContact CE2-CG 3.74Å; F23-W29 AromaticContact CE2-CZ2 3.91Å; F23-W29 HydrophobicContact CE2-CZ2 3.91Å; F23-W29 AromaticContact CE2-NE1 3.37Å; F23-W29 HydrophobicContact CZ-CD2 4.39Å; F23-W29 HydrophobicContact CZ-CZ2 4.42Å; W29-D31 WeakPolarHBondContact CB-OD1 3.45Å; W29-D31 PolarHBondContact O-N 3.36Å; W29-T32 HydrophobicContact CE3-CG2 4.42Å; W29-T32 PolarHBondContact O-N 2.93Å; W29-H33 AromaticContact CE3-CE1 3.29Å; W29-H33 AromaticContact CE3-NE2 3.65Å; W29-H33 AromaticContact CZ3-CE1 3.81Å; W29-H33 AromaticContact CZ3-NE2 3.97Å; W29-H33 PolarHBondContact N-ND1 3.24Å; W29-H33 VanDerWaalsContact N-ND1 3.18Å; W29-H33 PolarHBondContact O-N 3.49Å
30C97.4Very high97.8Very high0 Ų045 Ų450%023%0.227CC..THydrogen-bonded Turntrans-64.1-20.5-178.862.90000113.6D22 L28 V85D22-C30 WeakPolarHBondContact OD1-CB 3.33Å; D22-C30 PolarHBondContact OD1-N 3.07Å; D22-C30 PolarHBondContact OD2-N 3.26Å; D22-C30 PolarHBondContact OD2-SG 3.33Å; L28-C30 HydrophobicContact CD1-CB 4.42Å; C30-V85 VanDerWaalsContact O-CG1 3.25Å; C30-V85 WeakPolarHBondContact O-CG1 3.38Å
31D96.5Very high97.7Very high88 Ų8849.3 Ų49.347%0.47125%0.245SC..THydrogen-bonded Turntrans-91.2-8.3179.368.8-8.3000114.3W29 A82W29-D31 WeakPolarHBondContact CB-OD1 3.45Å; W29-D31 PolarHBondContact O-N 3.36Å; D31-A82 HydrophobicContact CB-CB 3.52Å
32T96.9Very high97.4Very high65 Ų6557 Ų5740%0.39929%0.286SS..THydrogen-bonded Turntrans-124.9-44.7-169.2-57.20000112.7W29 Y35W29-T32 HydrophobicContact CE3-CG2 4.42Å; W29-T32 PolarHBondContact O-N 2.93Å; T32-Y35 PolarHBondContact O-OH 3.34Å
33H97.6Very high97.1Very high75 Ų7563.1 Ų63.135%0.34732%0.319SS..THydrogen-bonded Turntrans-95.4-16.3-167-61.7143.8000114.2L28 W29 R51L28-H33 HydrophobicContact CB-CB 3.93Å; W29-H33 AromaticContact CE3-CE1 3.29Å; W29-H33 AromaticContact CE3-NE2 3.65Å; W29-H33 AromaticContact CZ3-CE1 3.81Å; W29-H33 AromaticContact CZ3-NE2 3.97Å; W29-H33 PolarHBondContact N-ND1 3.24Å; W29-H33 VanDerWaalsContact N-ND1 3.18Å; W29-H33 PolarHBondContact O-N 3.49Å; H33-R51 PolarHBondContact O-NH2 3.01Å
34V97.5Very high97Very high10 Ų1062 Ų626%0.06132%0.317CS..  trans-135.6152-172-67.10000111.7L28 F38 V53L28-V34 HydrophobicContact CD1-CG1 4.3Å; L28-V34 HydrophobicContact CD1-CG2 3.98Å; L28-V34 HydrophobicContact CD2-CG1 3.73Å; V34-F38 HydrophobicContact CB-CE1 3.9Å; V34-F38 HydrophobicContact CB-CZ 4.16Å; V34-F38 HydrophobicContact CG2-CE1 4.09Å; V34-F38 HydrophobicContact CG2-CZ 3.88Å; V34-V53 HydrophobicContact CG1-CG1 4.33Å; V34-V53 HydrophobicContact CG1-CG2 3.98Å
35Y97.6Very high97Very high119 Ų11962.2 Ų62.247%0.46732%0.318SS..  trans-131.7126.9-174.9-56.5-80000111.5T32 D47 S48 R51T32-Y35 PolarHBondContact O-OH 3.34Å; Y35-D47 WeakPolarHBondContact O-CB 3.38Å; Y35-S48 WeakPolarHBondContact CB-OG 3.32Å; Y35-S48 PolarHBondContact O-N 3.37Å; Y35-S48 PolarHBondContact O-OG 3.5Å; Y35-R51 VanDerWaalsContact CD2-NH2 3.27Å; Y35-R51 VanDerWaalsContact CE2-NH2 3.32Å
36P96.9Very high97Very high48 Ų4865.4 Ų65.431%0.31233%0.331SS..SBendtrans-68164.5176.831.5-37.2000111.8F38 S48 V85P36-F38 HydrophobicContact CB-CD2 4.48Å; P36-F38 HydrophobicContact CB-CE2 4.13Å; P36-F38 HydrophobicContact CB-CZ 4.48Å; P36-S48 WeakPolarHBondContact O-CB 3.4Å; P36-S48 PolarHBondContact O-OG 3.44Å; P36-V85 HydrophobicContact CG-CG2 4.16Å
37P97.2Very high96.9Very high79 Ų7965.9 Ų65.951%0.51333%0.333SS..PPolyproline II helixcis-71.6157.8-4.331-37.1000112.9S48P37-S48 PolarHBondContact O-N 2.97Å
38F98.1Very high96.9Very high22 Ų2266.2 Ų66.210%0.09634%0.337CS..PPolyproline II helixtrans-103.2135.1174.3-58.9-65.9000110.8V34 P36 V45 Y46 D47 V53 V85 Q88 L89 A92V34-F38 HydrophobicContact CB-CE1 3.9Å; V34-F38 HydrophobicContact CB-CZ 4.16Å; V34-F38 HydrophobicContact CG2-CE1 4.09Å; V34-F38 HydrophobicContact CG2-CZ 3.88Å; P36-F38 HydrophobicContact CB-CD2 4.48Å; P36-F38 HydrophobicContact CB-CE2 4.13Å; P36-F38 HydrophobicContact CB-CZ 4.48Å; F38-V45 HydrophobicContact CB-CG1 3.98Å; F38-V45 HydrophobicContact CD1-CG1 4.43Å; F38-Y46 VanDerWaalsContact CA-O 3.29Å; F38-Y46 WeakPolarHBondContact CA-O 3.43Å; F38-D47 HydrophobicContact CD1-CB 4.12Å; F38-D47 HydrophobicContact CE1-CB 3.92Å; F38-V53 HydrophobicContact CD1-CG2 4.3Å; F38-V53 HydrophobicContact CE1-CG2 4.38Å; F38-V85 HydrophobicContact CE2-CG1 3.69Å; F38-V85 HydrophobicContact CZ-CG1 3.64Å; F38-Q88 HydrophobicContact CD2-CB 3.73Å; F38-Q88 HydrophobicContact CE2-CB 4.11Å; F38-L89 HydrophobicContact CD1-CD1 4.39Å; F38-L89 HydrophobicContact CD2-CB 4.11Å; F38-L89 HydrophobicContact CE2-CB 3.96Å; F38-L89 HydrophobicContact CG-CD1 4.37Å; F38-A92 HydrophobicContact CB-CB 3.57Å
39I97.3Very high96.9Very high94 Ų9469.2 Ų69.248%0.48236%0.359SS..EExtended strand (participates in β ladder)trans-126.4129.1-179-58.2175.4000109.3K41 Y46I39-K41 HydrophobicContact CG2-CG 4.16Å; I39-Y46 PolarHBondContact N-O 3Å; I39-Y46 PolarHBondContact O-N 3.31Å
40Q97.5Very high96.8Very high71 Ų7170.2 Ų70.233%0.33237%0.369SS..EExtended strand (participates in β ladder)trans-89.4121.2172.6-161-171.813.400110.4T44 V45 N94Q40-T44 CarbonylContact C-O 3.57Å; Q40-T44 WeakPolarHBondContact CA-O 3.37Å; Q40-V45 HydrophobicContact CB-CG2 4.35Å; Q40-V45 HydrophobicContact CG-CG2 4.16Å; Q40-N94 VanDerWaalsContact CD-ND2 3.33Å; Q40-N94 PolarHBondContact NE2-ND2 2.85Å; Q40-N94 PolarHBondContact OE1-ND2 3.19Å
41K95.4Very high96.8Very high99 Ų9975.6 Ų75.643%0.4339%0.389SS..EExtended strand (participates in β ladder)trans-122.5122.3172.2-60.2176.6-176.5171.70108.1I39 N43 T44 Y46I39-K41 HydrophobicContact CG2-CG 4.16Å; K41-N43 PolarHBondContact O-N 3.39Å; K41-T44 PolarHBondContact N-O 3.36Å; K41-T44 WeakPolarHBondContact O-CB 3.32Å; K41-T44 PolarHBondContact O-N 3.07Å; K41-T44 VanDerWaalsContact O-O 3.14Å; K41-Y46 HydrophobicContact CB-CD2 4.27Å; K41-Y46 HydrophobicContact CB-CE2 4.02Å; K41-Y46 HydrophobicContact CD-CD2 4.33Å; K41-Y46 HydrophobicContact CD-CE2 4.46Å; K41-Y46 HydrophobicContact CG-CD2 4.39Å
42N93.3Very high96.8Very high160 Ų16078.7 Ų78.786%0.85639%0.394SS*.THydrogen-bonded Turntrans48.752.5177.7-59.2-32.1000113.3T44N42-T44 PolarHBondContact O-N 2.96Å; N42-T44 VanDerWaalsContact O-N 3.1Å
43N91.3Very high96.9Very high145 Ų14576 Ų7678%0.77538%0.377SS*.THydrogen-bonded Turntrans63.64-176.4-60-43.8000116.7K41K41-N43 PolarHBondContact O-N 3.39Å
44T96.6Very high96.9Very high34 Ų3475.7 Ų75.721%0.20938%0.378CS..EExtended strand (participates in β ladder)trans-107.6134.4176.5-55.30000110Q40 K41 N42 Y46 R52Q40-T44 CarbonylContact C-O 3.57Å; Q40-T44 WeakPolarHBondContact CA-O 3.37Å; K41-T44 PolarHBondContact N-O 3.36Å; K41-T44 WeakPolarHBondContact O-CB 3.32Å; K41-T44 PolarHBondContact O-N 3.07Å; K41-T44 VanDerWaalsContact O-O 3.14Å; N42-T44 PolarHBondContact O-N 2.96Å; N42-T44 VanDerWaalsContact O-N 3.1Å; T44-Y46 HydrophobicContact CG2-CD2 4.35Å; T44-Y46 HydrophobicContact CG2-CE1 4.39Å; T44-Y46 HydrophobicContact CG2-CE2 3.62Å; T44-R52 HydrophobicContact CG2-CG 3.68Å
45V98.3Very high96.9Very high3 Ų377.1 Ų77.12%0.01839%0.387CS..EExtended strand (participates in β ladder)trans-92.4140.3176.8176.70000110F38 Q40 V53 L89 A92 L93F38-V45 HydrophobicContact CB-CG1 3.98Å; F38-V45 HydrophobicContact CD1-CG1 4.43Å; Q40-V45 HydrophobicContact CB-CG2 4.35Å; Q40-V45 HydrophobicContact CG-CG2 4.16Å; V45-V53 HydrophobicContact CB-CB 4.27Å; V45-V53 HydrophobicContact CG1-CB 4.07Å; V45-V53 HydrophobicContact CG1-CG2 4.22Å; V45-V53 PolarHBondContact O-N 3.09Å; V45-L89 HydrophobicContact CG1-CD1 4.04Å; V45-A92 HydrophobicContact CG1-CB 3.84Å; V45-A92 HydrophobicContact CG2-CB 4Å; V45-A92 VanDerWaalsContact CG2-O 3.3Å; V45-A92 WeakPolarHBondContact CG2-O 3.28Å; V45-L93 HydrophobicContact CB-CD2 4.32Å; V45-L93 HydrophobicContact CG2-CD2 3.68Å; V45-L93 HydrophobicContact CG2-CG 4.12Å
46Y98.4Very high96.9Very high68 Ų6873.5 Ų73.527%0.26737%0.373SS..EExtended strand (participates in β ladder)trans-126.8145.7175.8-62-93.7000110.4F38 I39 K41 T44 E50 R51 R52F38-Y46 VanDerWaalsContact CA-O 3.29Å; F38-Y46 WeakPolarHBondContact CA-O 3.43Å; I39-Y46 PolarHBondContact N-O 3Å; I39-Y46 PolarHBondContact O-N 3.31Å; K41-Y46 HydrophobicContact CB-CD2 4.27Å; K41-Y46 HydrophobicContact CB-CE2 4.02Å; K41-Y46 HydrophobicContact CD-CD2 4.33Å; K41-Y46 HydrophobicContact CD-CE2 4.46Å; K41-Y46 HydrophobicContact CG-CD2 4.39Å; T44-Y46 HydrophobicContact CG2-CD2 4.35Å; T44-Y46 HydrophobicContact CG2-CE1 4.39Å; T44-Y46 HydrophobicContact CG2-CE2 3.62Å; Y46-E50 WeakPolarHBondContact CD1-O 3.46Å; Y46-R51 CarbonylContact C-O 3.54Å; Y46-R51 VanDerWaalsContact CA-O 3.27Å; Y46-R51 WeakPolarHBondContact CA-O 3.4Å; Y46-R52 HydrophobicContact CD1-CB 4.27Å; Y46-R52 HydrophobicContact CE1-CB 4.04Å
47D98.2Very high96.9Very high9 Ų976.2 Ų76.25%0.04839%0.393CS..  trans-82.2179.417184.4-6.1000111.9Y35 F38 S49 E50 R51 V53Y35-D47 WeakPolarHBondContact O-CB 3.38Å; F38-D47 HydrophobicContact CD1-CB 4.12Å; F38-D47 HydrophobicContact CE1-CB 3.92Å; D47-S49 PolarHBondContact O-N 3Å; D47-S49 WeakPolarHBondContact OD1-CA 3.18Å; D47-S49 WeakPolarHBondContact OD1-CB 3.4Å; D47-S49 PolarHBondContact OD1-N 3.42Å; D47-E50 PolarHBondContact O-N 2.99Å; D47-E50 PolarHBondContact OD1-N 3.06Å; D47-R51 PolarHBondContact N-O 2.88Å; D47-R51 WeakPolarHBondContact OD1-CB 3.13Å; D47-R51 PolarHBondContact OD1-N 3.17Å; D47-R51 IonicContact OD1-NE 3.34Å; D47-R51 IonicContact OD2-CZ 3.93Å; D47-R51 IonicContact OD2-NE 2.62Å; D47-R51 PolarHBondContact OD2-NE 2.73Å; D47-R51 IonicContact OD2-NH2 2.68Å; D47-R51 PolarHBondContact OD2-NH2 3.32Å; D47-V53 HydrophobicContact CB-CG2 4.18Å
48S97.6Very high96.9Very high64 Ų6474.2 Ų74.245%0.44838%0.378SS..THydrogen-bonded Turntrans-65.5-15.5-178.660.40000114.9Y35 P36 P37 E50Y35-S48 WeakPolarHBondContact CB-OG 3.32Å; Y35-S48 PolarHBondContact O-N 3.37Å; Y35-S48 PolarHBondContact O-OG 3.5Å; P36-S48 WeakPolarHBondContact O-CB 3.4Å; P36-S48 PolarHBondContact O-OG 3.44Å; P37-S48 PolarHBondContact O-N 2.97Å; S48-E50 VanDerWaalsContact C-N 3.34Å
49S97.2Very high96.9Very high76 Ų7673.2 Ų73.253%0.53137%0.373SS..THydrogen-bonded Turntrans-97.115.5174.4-58.10000112.3D47 R51D47-S49 PolarHBondContact O-N 3Å; D47-S49 WeakPolarHBondContact OD1-CA 3.18Å; D47-S49 WeakPolarHBondContact OD1-CB 3.4Å; D47-S49 PolarHBondContact OD1-N 3.42Å; S49-R51 PolarHBondContact O-N 3.47Å
50E96.6Very high96.9Very high146 Ų14672.8 Ų72.868%0.68237%0.369SS*.  trans58.821.4-175.5-51.4-164.5145.500114.2Y46 D47 S48Y46-E50 WeakPolarHBondContact CD1-O 3.46Å; D47-E50 PolarHBondContact O-N 2.99Å; D47-E50 PolarHBondContact OD1-N 3.06Å; S48-E50 VanDerWaalsContact C-N 3.34Å
51R97.3Very high96.8Very high113 Ų11372 Ų7243%0.42637%0.369SS..  trans-81.7132.8174.2-60.9-179.3-61.1173.111.1109H33 Y35 Y46 D47 S49 V53H33-R51 PolarHBondContact O-NH2 3.01Å; Y35-R51 VanDerWaalsContact CD2-NH2 3.27Å; Y35-R51 VanDerWaalsContact CE2-NH2 3.32Å; Y46-R51 CarbonylContact C-O 3.54Å; Y46-R51 VanDerWaalsContact CA-O 3.27Å; Y46-R51 WeakPolarHBondContact CA-O 3.4Å; D47-R51 PolarHBondContact N-O 2.88Å; D47-R51 WeakPolarHBondContact OD1-CB 3.13Å; D47-R51 PolarHBondContact OD1-N 3.17Å; D47-R51 IonicContact OD1-NE 3.34Å; D47-R51 IonicContact OD2-CZ 3.93Å; D47-R51 IonicContact OD2-NE 2.62Å; D47-R51 PolarHBondContact OD2-NE 2.73Å; D47-R51 IonicContact OD2-NH2 2.68Å; D47-R51 PolarHBondContact OD2-NH2 3.32Å; S49-R51 PolarHBondContact O-N 3.47Å; R51-V53 PolarHBondContact O-N 3.15Å
52R97.2Very high97Very high153 Ų15367.3 Ų67.358%0.57735%0.349SS*.EExtended strand (participates in β ladder)trans-62.9133.3175.5174.2171.6166.2174.3-7.4109.7T44 Y46 D54T44-R52 HydrophobicContact CG2-CG 3.68Å; Y46-R52 HydrophobicContact CD1-CB 4.27Å; Y46-R52 HydrophobicContact CE1-CB 4.04Å; R52-D54 IonicContact CZ-OD1 3.8Å; R52-D54 IonicContact NE-OD1 3Å; R52-D54 PolarHBondContact NE-OD1 2.92Å; R52-D54 IonicContact NE-OD2 3.32Å; R52-D54 IonicContact NH2-OD1 2.74Å; R52-D54 PolarHBondContact NH2-OD1 3.37Å
53V97.8Very high97.2Very high7 Ų759.7 Ų59.74%0.04231%0.308CS..EExtended strand (participates in β ladder)trans-101.9106.8173.8-173.10000108.2L28 V34 F38 V45 D47 R51 L89L28-V53 HydrophobicContact CD2-CG1 3.88Å; V34-V53 HydrophobicContact CG1-CG1 4.33Å; V34-V53 HydrophobicContact CG1-CG2 3.98Å; F38-V53 HydrophobicContact CD1-CG2 4.3Å; F38-V53 HydrophobicContact CE1-CG2 4.38Å; V45-V53 HydrophobicContact CB-CB 4.27Å; V45-V53 HydrophobicContact CG1-CB 4.07Å; V45-V53 HydrophobicContact CG1-CG2 4.22Å; V45-V53 PolarHBondContact O-N 3.09Å; D47-V53 HydrophobicContact CB-CG2 4.18Å; R51-V53 PolarHBondContact O-N 3.15Å; V53-L89 HydrophobicContact CB-CD1 4.39Å; V53-L89 HydrophobicContact CG1-CD1 3.68Å; V53-L89 HydrophobicContact CG1-CD2 4.15Å
54D96.9Very high97.5Very high69 Ų6957 Ų5737%0.36929%0.287SS..  trans-85.2158.7-179.3-78.9-52000113W26 P27 R52W26-D54 WeakPolarHBondContact CB-O 3.47Å; P27-D54 WeakPolarHBondContact CD-O 3.37Å; P27-D54 HydrophobicContact CG-CB 4.45Å; R52-D54 IonicContact CZ-OD1 3.8Å; R52-D54 IonicContact NE-OD1 3Å; R52-D54 PolarHBondContact NE-OD1 2.92Å; R52-D54 IonicContact NE-OD2 3.32Å; R52-D54 IonicContact NH2-OD1 2.74Å; R52-D54 PolarHBondContact NH2-OD1 3.37Å
55V98.1Very high97.5Very high40 Ų4055.5 Ų55.524%0.24228%0.278CS..  trans-128.5156.7171.7-61.10000108.9W26 L93 W95W26-V55 HydrophobicContact CB-CG1 4.38Å; V55-L93 HydrophobicContact CG1-CD1 3.89Å; V55-L93 HydrophobicContact CG1-CD2 3.67Å; V55-L93 HydrophobicContact CG1-CG 4.47Å; V55-W95 HydrophobicContact CB-CH2 3.79Å; V55-W95 HydrophobicContact CB-CZ2 4.15Å; V55-W95 HydrophobicContact CG1-CH2 3.48Å; V55-W95 VanDerWaalsContact CG1-CH2 3.48Å; V55-W95 HydrophobicContact CG1-CZ2 3.89Å; V55-W95 HydrophobicContact CG1-CZ3 4.27Å; V55-W95 HydrophobicContact CG2-CH2 4.35Å; V55-W95 HydrophobicContact CG2-CZ2 4.21Å
56Y98.5Very high97.4Very high43 Ų4355.4 Ų55.417%0.16928%0.277CS..  trans-64.4145.4174.4-67.2-71000111.1F23 T24 L25 W26 P27 D58 A59 H152 G153F23-Y56 WeakPolarHBondContact O-CE2 3.34Å; F23-Y56 PolarHBondContact O-OH 2.92Å; T24-Y56 VanDerWaalsContact O-CD2 3.3Å; T24-Y56 WeakPolarHBondContact O-CD2 3.34Å; L25-Y56 VanDerWaalsContact C-CD2 3.41Å; L25-Y56 WeakPolarHBondContact O-CD2 3.42Å; L25-Y56 PolarHBondContact O-N 3.18Å; W26-Y56 WeakPolarHBondContact O-CE2 3.47Å; P27-Y56 WeakPolarHBondContact CA-OH 3.38Å; P27-Y56 HydrophobicContact CB-CE1 3.93Å; P27-Y56 HydrophobicContact CB-CE2 4.33Å; Y56-D58 PolarHBondContact O-N 3.47Å; Y56-D58 VanDerWaalsContact O-N 3.1Å; Y56-A59 WeakPolarHBondContact O-CB 3.45Å; Y56-A59 PolarHBondContact O-N 3.3Å; Y56-H152 WeakPolarHBondContact CE1-O 3.45Å; Y56-G153 VanDerWaalsContact CZ-CA 3.49Å
57S95.9Very high97.3Very high105 Ų10555.8 Ų55.873%0.73428%0.28SS*.THydrogen-bonded Turntrans-53.8-38.6-167.560.70000113.8
58D97.4Very high97.2Very high38 Ų3861 Ų6120%0.20331%0.305CS..THydrogen-bonded Turntrans-95.1-10.7-174-664.3000112.6Y56 Q60 V61 I62 T155 L156Y56-D58 PolarHBondContact O-N 3.47Å; Y56-D58 VanDerWaalsContact O-N 3.1Å; D58-Q60 PolarHBondContact O-N 3.23Å; D58-V61 HydrophobicContact CB-CG1 4.35Å; D58-V61 WeakPolarHBondContact O-CG1 3.42Å; D58-V61 PolarHBondContact O-N 3.39Å; D58-I62 HydrophobicContact CB-CD1 3.88Å; D58-I62 HydrophobicContact CB-CG1 4.44Å; D58-I62 WeakPolarHBondContact O-CB 3.37Å; D58-I62 VanDerWaalsContact O-CG1 3.26Å; D58-I62 WeakPolarHBondContact O-CG1 3.43Å; D58-I62 PolarHBondContact O-N 3.47Å; D58-T155 WeakPolarHBondContact OD2-CA 3.39Å; D58-L156 HydrophobicContact CB-CG 4.31Å; D58-L156 PolarHBondContact OD2-N 2.78Å
59A98.3Very high97Very high0 Ų059.1 Ų59.10%029%0.291CS..Hα-helixtrans-56.8-51.7-173.900000111.3L25 Y56 V61 I62 L63 W95 I154L25-A59 HydrophobicContact CD2-CB 4.14Å; Y56-A59 WeakPolarHBondContact O-CB 3.45Å; Y56-A59 PolarHBondContact O-N 3.3Å; A59-V61 PolarHBondContact O-N 2.88Å; A59-I62 PolarHBondContact O-N 3.07Å; A59-L63 VanDerWaalsContact O-CG 3.27Å; A59-L63 WeakPolarHBondContact O-CG 3.49Å; A59-L63 PolarHBondContact O-N 2.94Å; A59-W95 HydrophobicContact CB-CH2 3.93Å; A59-W95 HydrophobicContact CB-CZ2 4.36Å; A59-I154 HydrophobicContact CB-CG2 3.87Å
60Q97Very high96.9Very high85 Ų8561.4 Ų61.440%0.39731%0.307SS..Hα-helixtrans-63.8-42-177.6179.6164.7-24.100113.1D58 R64 W95D58-Q60 PolarHBondContact O-N 3.23Å; Q60-R64 WeakPolarHBondContact O-CB 3.34Å; Q60-R64 VanDerWaalsContact O-CG 3.31Å; Q60-R64 WeakPolarHBondContact O-CG 3.32Å; Q60-R64 PolarHBondContact O-N 2.84Å; Q60-W95 HydrophobicContact CB-CZ2 4.1Å
61V96.3Very high96.8Very high55 Ų5561.5 Ų61.533%0.33331%0.305SS..Hα-helixtrans-69.2-37.7-179.863.40000111.1T3 D58 A59 M65 L156T3-V61 HydrophobicContact CG2-CG2 3.77Å; D58-V61 HydrophobicContact CB-CG1 4.35Å; D58-V61 WeakPolarHBondContact O-CG1 3.42Å; D58-V61 PolarHBondContact O-N 3.39Å; A59-V61 PolarHBondContact O-N 2.88Å; V61-M65 WeakPolarHBondContact O-CB 3.35Å; V61-M65 PolarHBondContact O-N 3.48Å; V61-L156 HydrophobicContact CG1-CD1 4.29Å
62I98Very high96.9Very high0 Ų056.3 Ų56.30%029%0.286CS..Hα-helixtrans-63.7-51.6176.4-73.7169.8000111.2F19 D58 A59 R64 M65 I66 I154 L156 L159F19-I62 HydrophobicContact CE1-CG2 4.47Å; F19-I62 HydrophobicContact CE2-CG2 4.36Å; F19-I62 HydrophobicContact CZ-CG2 3.76Å; D58-I62 HydrophobicContact CB-CD1 3.88Å; D58-I62 HydrophobicContact CB-CG1 4.44Å; D58-I62 WeakPolarHBondContact O-CB 3.37Å; D58-I62 VanDerWaalsContact O-CG1 3.26Å; D58-I62 WeakPolarHBondContact O-CG1 3.43Å; D58-I62 PolarHBondContact O-N 3.47Å; A59-I62 PolarHBondContact O-N 3.07Å; I62-R64 VanDerWaalsContact C-N 3.32Å; I62-R64 PolarHBondContact O-N 3.32Å; I62-M65 PolarHBondContact O-N 3.25Å; I62-I66 HydrophobicContact CG2-CD1 3.74Å; I62-I66 WeakPolarHBondContact O-CG1 3.47Å; I62-I66 PolarHBondContact O-N 2.95Å; I62-I154 HydrophobicContact CD1-CG1 3.71Å; I62-I154 HydrophobicContact CD1-CG2 4.39Å; I62-L156 HydrophobicContact CD1-CD2 4.29Å; I62-L156 HydrophobicContact CD1-CG 4.33Å; I62-L156 HydrophobicContact CG1-CD2 3.71Å; I62-L156 HydrophobicContact CG1-CG 4.15Å; I62-L159 HydrophobicContact CD1-CB 4.48Å; I62-L159 HydrophobicContact CD1-CD2 4.4Å; I62-L159 HydrophobicContact CG1-CD2 4.05Å; I62-L159 HydrophobicContact CG2-CD2 3.85Å
63L98.3Very high96.9Very high0 Ų053.5 Ų53.50%028%0.278CS..Hα-helixtrans-60.8-43-177.8-63.7175.6000111.4F19 L25 A59 I66 K67 L74 W95 L98 F99F19-L63 HydrophobicContact CD2-CD2 3.84Å; F19-L63 HydrophobicContact CE2-CD2 4Å; L25-L63 HydrophobicContact CD1-CD1 4.21Å; L25-L63 HydrophobicContact CD1-CD2 4.5Å; L25-L63 HydrophobicContact CD2-CD1 4.41Å; L25-L63 HydrophobicContact CD2-CD2 4.28Å; A59-L63 VanDerWaalsContact O-CG 3.27Å; A59-L63 WeakPolarHBondContact O-CG 3.49Å; A59-L63 PolarHBondContact O-N 2.94Å; L63-I66 PolarHBondContact O-N 3.41Å; L63-K67 WeakPolarHBondContact O-CB 3.27Å; L63-K67 PolarHBondContact O-N 3.35Å; L63-L74 HydrophobicContact CB-CD2 4.14Å; L63-L74 HydrophobicContact CD2-CD1 3.94Å; L63-L74 HydrophobicContact CD2-CD2 3.85Å; L63-L74 HydrophobicContact CD2-CG 4.44Å; L63-W95 HydrophobicContact CD1-CD2 3.58Å; L63-W95 HydrophobicContact CD1-CE3 3.63Å; L63-W95 HydrophobicContact CD1-CG 4.07Å; L63-W95 HydrophobicContact CD1-CH2 4.24Å; L63-W95 HydrophobicContact CD1-CZ2 4.22Å; L63-W95 HydrophobicContact CD1-CZ3 3.97Å; L63-L98 HydrophobicContact CB-CD1 3.8Å; L63-F99 HydrophobicContact CD1-CE2 4.43Å; L63-F99 HydrophobicContact CD1-CZ 3.98Å; L63-F99 HydrophobicContact CD2-CE1 3.93Å; L63-F99 HydrophobicContact CD2-CZ 3.79Å
64R96.9Very high97Very high88 Ų8853.1 Ų53.133%0.33228%0.276SS..Hα-helixtrans-67.8-43.2178.5-68.9-178.2-177.5-70.8-6.4112.2Q60 I62 I66 K67 E68 L98Q60-R64 WeakPolarHBondContact O-CB 3.34Å; Q60-R64 VanDerWaalsContact O-CG 3.31Å; Q60-R64 WeakPolarHBondContact O-CG 3.32Å; Q60-R64 PolarHBondContact O-N 2.84Å; I62-R64 VanDerWaalsContact C-N 3.32Å; I62-R64 PolarHBondContact O-N 3.32Å; R64-I66 VanDerWaalsContact C-N 3.32Å; R64-I66 PolarHBondContact O-N 3.41Å; R64-K67 PolarHBondContact O-N 2.95Å; R64-E68 WeakPolarHBondContact O-CG 3.03Å; R64-E68 PolarHBondContact O-N 3.46Å; R64-L98 HydrophobicContact CG-CD1 3.94Å; R64-L98 HydrophobicContact CG-CD2 4.24Å
65M96.8Very high97.1Very high4 Ų449.9 Ų49.92%0.0226%0.258CS..Hα-helixtrans-58.4-42.7175.1173.2178.475.300112.2T3 F6 L7 V61 I62 E68 L156 L159T3-M65 HydrophobicContact CG2-CB 3.97Å; T3-M65 HydrophobicContact CG2-CG 4.29Å; T3-M65 HydrophobicContact CG2-SD 4.37Å; T3-M65 WeakPolarHBondContact O-CG 3.37Å; T3-M65 VanDerWaalsContact O-SD 3.35Å; F6-M65 HydrophobicContact CB-SD 3.66Å; F6-M65 HydrophobicContact CD1-CE 3.47Å; F6-M65 VanDerWaalsContact CD1-CE 3.47Å; F6-M65 HydrophobicContact CD1-SD 3.53Å; F6-M65 VanDerWaalsContact CD1-SD 3.53Å; F6-M65 HydrophobicContact CE1-CE 3.72Å; F6-M65 HydrophobicContact CE1-SD 4.36Å; F6-M65 HydrophobicContact CG-CE 4.21Å; F6-M65 HydrophobicContact CG-SD 3.77Å; L7-M65 HydrophobicContact CD1-CG 4.04Å; L7-M65 HydrophobicContact CD2-CE 4.32Å; L7-M65 HydrophobicContact CG-CE 4.44Å; L7-M65 HydrophobicContact CG-CG 4.14Å; L7-M65 HydrophobicContact CG-SD 4.29Å; V61-M65 WeakPolarHBondContact O-CB 3.35Å; V61-M65 PolarHBondContact O-N 3.48Å; I62-M65 PolarHBondContact O-N 3.25Å; M65-E68 PolarHBondContact O-N 2.92Å; M65-L156 HydrophobicContact CE-CD2 4.26Å; M65-L159 HydrophobicContact CE-CD2 3.46Å; M65-L159 VanDerWaalsContact CE-CD2 3.46Å
66I97.3Very high97.1Very high0 Ų048 Ų480%025%0.247CC..Hα-helixtrans-66.5-43.3177.1-65.8166.4000110I17 F19 I62 L63 R64 E68 S69 I72 L74I17-I66 HydrophobicContact CB-CD1 4.32Å; I17-I66 HydrophobicContact CD1-CD1 3.88Å; I17-I66 HydrophobicContact CD1-CG1 4.28Å; I17-I66 HydrophobicContact CG2-CD1 4.19Å; F19-I66 HydrophobicContact CE2-CD1 3.75Å; F19-I66 HydrophobicContact CZ-CD1 3.94Å; I62-I66 HydrophobicContact CG2-CD1 3.74Å; I62-I66 WeakPolarHBondContact O-CG1 3.47Å; I62-I66 PolarHBondContact O-N 2.95Å; L63-I66 PolarHBondContact O-N 3.41Å; R64-I66 VanDerWaalsContact C-N 3.32Å; R64-I66 PolarHBondContact O-N 3.41Å; I66-E68 VanDerWaalsContact C-N 3.26Å; I66-E68 PolarHBondContact O-N 3.2Å; I66-S69 WeakPolarHBondContact O-CB 3.44Å; I66-S69 PolarHBondContact O-N 2.79Å; I66-I72 HydrophobicContact CG2-CB 4.11Å; I66-I72 HydrophobicContact CG2-CG2 3.69Å; I66-L74 HydrophobicContact CD1-CD1 4.31Å; I66-L74 HydrophobicContact CG2-CB 3.97Å; I66-L74 HydrophobicContact CG2-CD1 4.21Å; I66-L74 HydrophobicContact CG2-CG 4.47Å
67K96.2Very high97.1Very high77 Ų7745.9 Ų45.934%0.33524%0.239SC..Hα-helixtrans-61.7-32.5178.5-175.554162.5-151.80113.5L63 R64 S69 D97 L98 D100L63-K67 WeakPolarHBondContact O-CB 3.27Å; L63-K67 PolarHBondContact O-N 3.35Å; R64-K67 PolarHBondContact O-N 2.95Å; K67-S69 PolarHBondContact O-N 3.3Å; K67-D97 WeakPolarHBondContact CE-O 3.42Å; K67-D97 PolarHBondContact NZ-O 2.95Å; K67-D97 VanDerWaalsContact NZ-O 3.1Å; K67-L98 HydrophobicContact CB-CD2 4.03Å; K67-L98 WeakPolarHBondContact CD-O 3.42Å; K67-L98 HydrophobicContact CG-CD2 3.95Å; K67-L98 PolarHBondContact NZ-O 3.4Å; K67-D100 IonicContact NZ-OD1 2.68Å; K67-D100 PolarHBondContact NZ-OD1 3.04Å
68E95.3Very high97.3Very high119 Ų11941 Ų4156%0.55620%0.204SC*.Hα-helixtrans-69.1-18.3174.5-72.6172.7176.400112.8T3 R64 M65 I66T3-E68 PolarHBondContact OG1-OE2 3.3Å; T3-E68 VanDerWaalsContact OG1-OE2 3.14Å; R64-E68 WeakPolarHBondContact O-CG 3.03Å; R64-E68 PolarHBondContact O-N 3.46Å; M65-E68 PolarHBondContact O-N 2.92Å; I66-E68 VanDerWaalsContact C-N 3.26Å; I66-E68 PolarHBondContact O-N 3.2Å
69S94.7Very high97.3Very high24 Ų2443.7 Ų43.717%0.16821%0.212CC..  trans-75.7128.5179.3-1740000111.9I66 K67 K71 I72I66-S69 WeakPolarHBondContact O-CB 3.44Å; I66-S69 PolarHBondContact O-N 2.79Å; K67-S69 PolarHBondContact O-N 3.3Å; S69-K71 PolarHBondContact O-N 3.29Å; S69-K71 PolarHBondContact OG-N 2.95Å; S69-I72 PolarHBondContact OG-N 3.4Å
70S93.9Very high97.3Very high124 Ų12443.8 Ų43.887%0.86721%0.213SC*.SBendtrans-74.7-1116959.10000113.6
71K95.8Very high97.3Very high147 Ų14744.4 Ų44.464%0.63923%0.226SC*.SBendtrans-100.4-20.2-173.4-63.5-178179.1-179.70114L13 S69L13-K71 HydrophobicContact CD1-CD 4.04Å; S69-K71 PolarHBondContact O-N 3.29Å; S69-K71 PolarHBondContact OG-N 2.95Å
72I98.1Very high97.3Very high4 Ų442.6 Ų42.62%0.02122%0.217CC..  trans-122.8127.1-169.5-49.1-178.2000108.8L7 L13 P14 I17 I66 S69L7-I72 HydrophobicContact CD1-CD1 3.99Å; L7-I72 HydrophobicContact CD2-CD1 4.03Å; L13-I72 HydrophobicContact CB-CD1 4.27Å; L13-I72 HydrophobicContact CB-CG1 4.4Å; L13-I72 HydrophobicContact CD1-CD1 4.26Å; L13-I72 HydrophobicContact CD2-CD1 4.21Å; L13-I72 HydrophobicContact CG-CD1 4.48Å; P14-I72 WeakPolarHBondContact O-CG1 3.18Å; I17-I72 HydrophobicContact CB-CG2 4.33Å; I17-I72 HydrophobicContact CD1-CD1 4.24Å; I17-I72 HydrophobicContact CD1-CG2 3.82Å; I17-I72 HydrophobicContact CG1-CG2 3.67Å; I66-I72 HydrophobicContact CG2-CB 4.11Å; I66-I72 HydrophobicContact CG2-CG2 3.69Å; S69-I72 PolarHBondContact OG-N 3.4Å
73K98.6Very high97.3Very high94 Ų9445.3 Ų45.341%0.40923%0.231SC..EExtended strand (participates in β ladder)trans-87.6149.7166.6-61.9-58.7-174.8-178.70110.5K15 L16 I17 D100 Y101 I122K15-K73 PolarHBondContact O-N 3.24Å; L16-K73 WeakPolarHBondContact CA-O 3.3Å; L16-K73 HydrophobicContact CD1-CB 3.89Å; L16-K73 WeakPolarHBondContact CD1-O 3.44Å; I17-K73 PolarHBondContact N-O 3.45Å; K73-D100 VanDerWaalsContact CA-OD2 3.27Å; K73-D100 WeakPolarHBondContact CA-OD2 3.12Å; K73-D100 HydrophobicContact CB-CB 4.44Å; K73-D100 HydrophobicContact CD-CB 4.24Å; K73-D100 WeakPolarHBondContact CD-OD2 3.23Å; K73-Y101 HydrophobicContact CB-CE2 3.93Å; K73-Y101 HydrophobicContact CG-CE2 4.23Å; K73-I122 HydrophobicContact CG-CD1 4.39Å
74L98.8Very high97.3Very high0 Ų048.9 Ų48.90%026%0.256CS..EExtended strand (participates in β ladder)trans-113.8126.7-178.5-178.757.2000110.5F19 L63 I66 L98 F99 D100 Y101F19-L74 HydrophobicContact CD2-CD1 3.69Å; F19-L74 HydrophobicContact CE2-CD1 3.63Å; L63-L74 HydrophobicContact CB-CD2 4.14Å; L63-L74 HydrophobicContact CD2-CD1 3.94Å; L63-L74 HydrophobicContact CD2-CD2 3.85Å; L63-L74 HydrophobicContact CD2-CG 4.44Å; I66-L74 HydrophobicContact CD1-CD1 4.31Å; I66-L74 HydrophobicContact CG2-CB 3.97Å; I66-L74 HydrophobicContact CG2-CD1 4.21Å; I66-L74 HydrophobicContact CG2-CG 4.47Å; L74-L98 HydrophobicContact CD2-CB 4.07Å; L74-F99 HydrophobicContact CD1-CD1 4.24Å; L74-F99 HydrophobicContact CD1-CE1 4.01Å; L74-F99 HydrophobicContact CD2-CD1 4.09Å; L74-F99 HydrophobicContact CD2-CE1 4.1Å; L74-F99 HydrophobicContact CG-CD1 3.61Å; L74-F99 HydrophobicContact CG-CE1 3.8Å; L74-F99 HydrophobicContact CG-CG 4.48Å; L74-F99 CarbonylContact O-C 3.53Å; L74-D100 PolarHBondContact N-OD2 3.4Å; L74-D100 PolarHBondContact O-N 3.17Å; L74-Y101 PolarHBondContact O-N 3.27Å
75G98.8Very high97.4Very high0 Ų045.6 Ų45.60%025%0.245CC..EExtended strand (participates in β ladder)trans-121.1154.8176.400000112.9I17 V18 F19 F99 Y101I17-G75 PolarHBondContact O-N 2.85Å; V18-G75 WeakPolarHBondContact CA-O 3.37Å; F19-G75 PolarHBondContact N-O 2.78Å; G75-F99 VanDerWaalsContact C-CD1 3.42Å; G75-Y101 CarbonylContact C-O 3.58Å; G75-Y101 WeakPolarHBondContact CA-O 3.47Å
76C98.8Very high97.5Very high0 Ų045.4 Ų45.40%025%0.245CC..EExtended strand (participates in β ladder)trans-127.7141.7161.365.20000111.8F19 L21 F99 Y101 E103 F116F19-C76 CarbonylContact O-C 3.56Å; F19-C76 WeakPolarHBondContact O-CA 3.41Å; L21-C76 HydrophobicContact CD2-CB 3.83Å; C76-F99 HydrophobicContact CB-CD1 3.71Å; C76-F99 HydrophobicContact CB-CE1 3.53Å; C76-F99 HydrophobicContact CB-CE2 4.46Å; C76-F99 HydrophobicContact CB-CG 4.29Å; C76-F99 HydrophobicContact CB-CZ 3.93Å; C76-Y101 PolarHBondContact N-O 3.36Å; C76-E103 PolarHBondContact O-N 2.94Å; C76-F116 WeakPolarHBondContact O-CZ 3.2Å
77A98.7Very high97.6Very high0 Ų051.9 Ų51.90%027%0.269CS..EExtended strand (participates in β ladder)trans-130.5119.5178.100000109.4V18 F19 D20 E103 K109 H112 F116V18-A77 HydrophobicContact CG1-CB 3.93Å; F19-A77 PolarHBondContact O-N 3.3Å; D20-A77 WeakPolarHBondContact CA-O 3.39Å; A77-E103 CarbonylContact C-O 3.56Å; A77-E103 VanDerWaalsContact CA-O 3.28Å; A77-E103 WeakPolarHBondContact CA-O 3.32Å; A77-K109 HydrophobicContact CB-CD 4.04Å; A77-K109 PolarHBondContact O-NZ 3.04Å; A77-H112 HydrophobicContact CB-CB 3.96Å; A77-F116 HydrophobicContact CB-CE2 3.85Å; A77-F116 HydrophobicContact CB-CZ 3.91Å
78S98.6Very high97.7Very high2 Ų251.4 Ų51.41%0.01427%0.268CS..EExtended strand (participates in β ladder)trans-135.9135.4178.8173.30000111.7T80 E103 Y105S78-T80 PolarHBondContact O-N 3.24Å; S78-E103 PolarHBondContact N-O 3.38Å; S78-Y105 PolarHBondContact O-N 2.61Å; S78-Y105 VanDerWaalsContact O-O 3.1Å
79R97.9Very high97.8Very high94 Ų9445.7 Ų45.736%0.35524%0.241SC..  trans-9361.5-179.4-71.117264.7-148.7-11.8110.9G107 K109 N136R79-G107 PolarHBondContact NE-O 2.94Å; R79-K109 HydrophobicContact CG-CD 4.28Å; R79-K109 HydrophobicContact CG-CG 4.47Å; R79-N136 PolarHBondContact NH1-OD1 3.04Å
80T97.8Very high98Very high3 Ų344.7 Ų44.72%0.01823%0.234CC..  trans-118.3143.2179.6-1760000112.4S78 A82 A86 I104 Y105 P106S78-T80 PolarHBondContact O-N 3.24Å; T80-A82 VanDerWaalsContact C-N 3.34Å; T80-A82 PolarHBondContact OG1-N 2.87Å; T80-A86 HydrophobicContact CG2-CB 4.14Å; T80-I104 HydrophobicContact CG2-CG2 3.57Å; T80-Y105 CarbonylContact O-C 3.58Å; T80-P106 VanDerWaalsContact O-CD 3.29Å; T80-P106 WeakPolarHBondContact O-CD 3.39Å
81S97.5Very high98.2Very high97 Ų9745.1 Ų45.168%0.67822%0.222SC*.SBendtrans-81.1-17.9167.9-59.50000112I83S81-I83 PolarHBondContact O-N 3.11Å
82A97.6Very high98.3Very high18 Ų1838.7 Ų38.715%0.14920%0.197CC..  trans-81.850.4176.400000111.8D31 T80 S84 V85 A86D31-A82 HydrophobicContact CB-CB 3.52Å; T80-A82 VanDerWaalsContact C-N 3.34Å; T80-A82 PolarHBondContact OG1-N 2.87Å; A82-S84 VanDerWaalsContact C-N 3.29Å; A82-S84 PolarHBondContact O-N 3.38Å; A82-V85 HydrophobicContact CB-CB 4.01Å; A82-V85 HydrophobicContact CB-CG2 3.97Å; A82-V85 WeakPolarHBondContact O-CB 3.45Å; A82-V85 PolarHBondContact O-N 3.29Å; A82-A86 PolarHBondContact O-N 3.05Å
83I98.2Very high98.3Very high56 Ų5639.2 Ų39.229%0.28720%0.2SC..Hα-helixtrans-55-44.3-173.3-57.8173.8000111.5S81 V85 R87 I104S81-I83 PolarHBondContact O-N 3.11Å; I83-V85 VanDerWaalsContact C-N 3.31Å; I83-V85 PolarHBondContact O-N 2.96Å; I83-R87 WeakPolarHBondContact O-CB 3.49Å; I83-R87 WeakPolarHBondContact O-CG 3.38Å; I83-R87 PolarHBondContact O-N 3.31Å; I83-I104 HydrophobicContact CG2-CG2 4.38Å; I83-I104 WeakPolarHBondContact CG2-O 3.36Å
84S98.2Very high98.2Very high75 Ų7538.8 Ų38.852%0.52420%0.201SC..Hα-helixtrans-67.4-31.1179.560.10000112.6A82 Q88A82-S84 VanDerWaalsContact C-N 3.29Å; A82-S84 PolarHBondContact O-N 3.38Å; S84-Q88 WeakPolarHBondContact O-CB 3.07Å; S84-Q88 WeakPolarHBondContact O-CG 3.47Å; S84-Q88 PolarHBondContact O-N 3.32Å; S84-Q88 PolarHBondContact O-NE2 2.83Å
85V98.5Very high98.2Very high19 Ų1938.8 Ų38.812%0.11520%0.201CC..Hα-helixtrans-72.9-50.2179-1740000109.7C30 P36 F38 A82 I83 R87 Q88 L89C30-V85 VanDerWaalsContact O-CG1 3.25Å; C30-V85 WeakPolarHBondContact O-CG1 3.38Å; P36-V85 HydrophobicContact CG-CG2 4.16Å; F38-V85 HydrophobicContact CE2-CG1 3.69Å; F38-V85 HydrophobicContact CZ-CG1 3.64Å; A82-V85 HydrophobicContact CB-CB 4.01Å; A82-V85 HydrophobicContact CB-CG2 3.97Å; A82-V85 WeakPolarHBondContact O-CB 3.45Å; A82-V85 PolarHBondContact O-N 3.29Å; I83-V85 VanDerWaalsContact C-N 3.31Å; I83-V85 PolarHBondContact O-N 2.96Å; V85-R87 VanDerWaalsContact C-N 3.32Å; V85-R87 PolarHBondContact O-N 3.14Å; V85-Q88 PolarHBondContact O-N 2.94Å; V85-L89 PolarHBondContact O-N 2.96Å
86A98.6Very high98.2Very high0 Ų041 Ų410%022%0.217CC..Hα-helixtrans-56.7-44.7176.200000111.9L21 T80 A82 L89 L90 I104L21-A86 HydrophobicContact CD1-CB 4.23Å; T80-A86 HydrophobicContact CG2-CB 4.14Å; A82-A86 PolarHBondContact O-N 3.05Å; A86-L89 PolarHBondContact O-N 3.29Å; A86-L90 WeakPolarHBondContact O-CG 3.4Å; A86-L90 PolarHBondContact O-N 2.81Å; A86-I104 HydrophobicContact CB-CD1 4.32Å; A86-I104 HydrophobicContact CB-CG2 3.88Å
87R98.6Very high98.1Very high137 Ų13747.9 Ų47.952%0.51725%0.254SS..Hα-helixtrans-64.7-42.6177-74.2-178.1175.6-169.1-1.7113.1I83 V85 L89 L90 Q91 I104I83-R87 WeakPolarHBondContact O-CB 3.49Å; I83-R87 WeakPolarHBondContact O-CG 3.38Å; I83-R87 PolarHBondContact O-N 3.31Å; V85-R87 VanDerWaalsContact C-N 3.32Å; V85-R87 PolarHBondContact O-N 3.14Å; R87-L89 VanDerWaalsContact C-N 3.28Å; R87-L89 PolarHBondContact O-N 2.96Å; R87-L90 PolarHBondContact O-N 2.68Å; R87-Q91 WeakPolarHBondContact O-CB 3.21Å; R87-Q91 PolarHBondContact O-N 2.85Å; R87-I104 HydrophobicContact CG-CD1 4.31Å
88Q98.3Very high98.1Very high66 Ų6648.5 Ų48.531%0.30826%0.257SS..Hα-helixtrans-64.1-36.1175.5-76.3172.574.800111.7F38 S84 V85 Q91 A92F38-Q88 HydrophobicContact CD2-CB 3.73Å; F38-Q88 HydrophobicContact CE2-CB 4.11Å; S84-Q88 WeakPolarHBondContact O-CB 3.07Å; S84-Q88 WeakPolarHBondContact O-CG 3.47Å; S84-Q88 PolarHBondContact O-N 3.32Å; S84-Q88 PolarHBondContact O-NE2 2.83Å; V85-Q88 PolarHBondContact O-N 2.94Å; Q88-Q91 WeakPolarHBondContact O-CB 3.2Å; Q88-Q91 PolarHBondContact O-N 2.88Å; Q88-A92 WeakPolarHBondContact O-CB 3.45Å; Q88-A92 PolarHBondContact O-N 3.38Å
89L98.2Very high98.1Very high0 Ų049.1 Ų49.10%026%0.259CS..Hα-helixtrans-67.4-44.7176.9-175.753.9000111.4W26 F38 V45 V53 V85 A86 R87 Q91 A92 L93W26-L89 HydrophobicContact CD2-CD2 3.98Å; W26-L89 HydrophobicContact CE3-CD2 4.05Å; W26-L89 HydrophobicContact CE3-CG 4.4Å; W26-L89 HydrophobicContact CH2-CD2 3.97Å; W26-L89 HydrophobicContact CH2-CG 4.19Å; W26-L89 HydrophobicContact CZ2-CD2 3.88Å; W26-L89 HydrophobicContact CZ3-CD2 4.05Å; W26-L89 HydrophobicContact CZ3-CG 4.1Å; F38-L89 HydrophobicContact CD1-CD1 4.39Å; F38-L89 HydrophobicContact CD2-CB 4.11Å; F38-L89 HydrophobicContact CE2-CB 3.96Å; F38-L89 HydrophobicContact CG-CD1 4.37Å; V45-L89 HydrophobicContact CG1-CD1 4.04Å; V53-L89 HydrophobicContact CB-CD1 4.39Å; V53-L89 HydrophobicContact CG1-CD1 3.68Å; V53-L89 HydrophobicContact CG1-CD2 4.15Å; V85-L89 PolarHBondContact O-N 2.96Å; A86-L89 PolarHBondContact O-N 3.29Å; R87-L89 VanDerWaalsContact C-N 3.28Å; R87-L89 PolarHBondContact O-N 2.96Å; L89-Q91 PolarHBondContact O-N 2.94Å; L89-A92 PolarHBondContact O-N 3.04Å; L89-L93 HydrophobicContact CD1-CD1 3.99Å; L89-L93 HydrophobicContact CD1-CG 4.17Å; L89-L93 HydrophobicContact CG-CD1 3.92Å; L89-L93 WeakPolarHBondContact O-CB 3.49Å; L89-L93 VanDerWaalsContact O-CG 3.32Å; L89-L93 WeakPolarHBondContact O-CG 3.41Å; L89-L93 PolarHBondContact O-N 3.25Å
90L98.5Very high98.1Very high3 Ų347.1 Ų47.12%0.01626%0.256CS..Hα-helixtrans-57.3-36.5171.4-70.4178.3000112.5L21 W26 A86 R87 N94 W95 S96 F99 I104L21-L90 HydrophobicContact CD1-CD1 4.48Å; L21-L90 HydrophobicContact CD2-CD2 4.21Å; W26-L90 HydrophobicContact CH2-CD2 3.9Å; W26-L90 HydrophobicContact CH2-CG 4.22Å; W26-L90 HydrophobicContact CZ3-CD2 3.86Å; A86-L90 WeakPolarHBondContact O-CG 3.4Å; A86-L90 PolarHBondContact O-N 2.81Å; R87-L90 PolarHBondContact O-N 2.68Å; L90-N94 PolarHBondContact O-N 2.86Å; L90-W95 HydrophobicContact CD2-CB 4.12Å; L90-W95 HydrophobicContact CD2-CE3 4.06Å; L90-W95 PolarHBondContact O-N 2.86Å; L90-S96 VanDerWaalsContact C-OG 3.28Å; L90-S96 PolarHBondContact O-N 3.13Å; L90-S96 VanDerWaalsContact O-N 3.11Å; L90-S96 PolarHBondContact O-OG 3.03Å; L90-F99 HydrophobicContact CD2-CD2 4.44Å; L90-F99 HydrophobicContact CD2-CE2 3.79Å; L90-I104 HydrophobicContact CD1-CD1 3.67Å
91Q98.1Very high98.2Very high133 Ų13349 Ų4962%0.62126%0.263SS*.Hα-helixtrans-68.5-49.4175.9-173178.75.400111.3R87 Q88 L89 L93 N94 S96R87-Q91 WeakPolarHBondContact O-CB 3.21Å; R87-Q91 PolarHBondContact O-N 2.85Å; Q88-Q91 WeakPolarHBondContact O-CB 3.2Å; Q88-Q91 PolarHBondContact O-N 2.88Å; L89-Q91 PolarHBondContact O-N 2.94Å; Q91-L93 VanDerWaalsContact C-N 3.25Å; Q91-L93 PolarHBondContact O-N 3.34Å; Q91-N94 PolarHBondContact O-N 2.87Å; Q91-S96 VanDerWaalsContact CA-OG 3.29Å; Q91-S96 WeakPolarHBondContact CA-OG 3.46Å; Q91-S96 PolarHBondContact N-OG 3.31Å; Q91-S96 VanDerWaalsContact N-OG 3.15Å
92A98.1Very high98.2Very high12 Ų1246.6 Ų46.610%0.09924%0.244CC..Hα-helixtrans-63.4-30.418000000113.1F38 V45 Q88 L89 N94F38-A92 HydrophobicContact CB-CB 3.57Å; V45-A92 HydrophobicContact CG1-CB 3.84Å; V45-A92 HydrophobicContact CG2-CB 4Å; V45-A92 VanDerWaalsContact CG2-O 3.3Å; V45-A92 WeakPolarHBondContact CG2-O 3.28Å; Q88-A92 WeakPolarHBondContact O-CB 3.45Å; Q88-A92 PolarHBondContact O-N 3.38Å; L89-A92 PolarHBondContact O-N 3.04Å; A92-N94 VanDerWaalsContact C-N 3.26Å; A92-N94 PolarHBondContact O-N 3.48Å
93L97.8Very high98.3Very high15 Ų1546.7 Ų46.78%0.07924%0.242CC..THydrogen-bonded Turntrans-78.7-5.3174-69.3167.7000113.5W26 V45 V55 L89 Q91 W95W26-L93 HydrophobicContact CE3-CD1 3.8Å; W26-L93 HydrophobicContact CZ3-CD1 3.76Å; V45-L93 HydrophobicContact CB-CD2 4.32Å; V45-L93 HydrophobicContact CG2-CD2 3.68Å; V45-L93 HydrophobicContact CG2-CG 4.12Å; V55-L93 HydrophobicContact CG1-CD1 3.89Å; V55-L93 HydrophobicContact CG1-CD2 3.67Å; V55-L93 HydrophobicContact CG1-CG 4.47Å; L89-L93 HydrophobicContact CD1-CD1 3.99Å; L89-L93 HydrophobicContact CD1-CG 4.17Å; L89-L93 HydrophobicContact CG-CD1 3.92Å; L89-L93 WeakPolarHBondContact O-CB 3.49Å; L89-L93 VanDerWaalsContact O-CG 3.32Å; L89-L93 WeakPolarHBondContact O-CG 3.41Å; L89-L93 PolarHBondContact O-N 3.25Å; Q91-L93 VanDerWaalsContact C-N 3.25Å; Q91-L93 PolarHBondContact O-N 3.34Å; L93-W95 VanDerWaalsContact C-N 3.26Å; L93-W95 HydrophobicContact CB-CB 4.4Å; L93-W95 HydrophobicContact CB-CD2 3.83Å; L93-W95 HydrophobicContact CB-CE3 4.33Å; L93-W95 HydrophobicContact CB-CG 3.84Å; L93-W95 HydrophobicContact CD1-CD2 4.12Å; L93-W95 HydrophobicContact CD1-CE3 3.79Å; L93-W95 HydrophobicContact CD1-CH2 4.16Å; L93-W95 HydrophobicContact CD1-CZ2 4.43Å; L93-W95 HydrophobicContact CD1-CZ3 3.81Å; L93-W95 PolarHBondContact O-N 3.3Å; L93-W95 PolarHBondContact O-NE1 3.22Å
94N97.2Very high98.3Very high84 Ų8444.1 Ų44.145%0.44923%0.229SC..THydrogen-bonded Turntrans54.440.6-169-53.3-72.2000112.8Q40 L90 Q91 A92Q40-N94 VanDerWaalsContact CD-ND2 3.33Å; Q40-N94 PolarHBondContact NE2-ND2 2.85Å; Q40-N94 PolarHBondContact OE1-ND2 3.19Å; L90-N94 PolarHBondContact O-N 2.86Å; Q91-N94 PolarHBondContact O-N 2.87Å; A92-N94 VanDerWaalsContact C-N 3.26Å; A92-N94 PolarHBondContact O-N 3.48Å
95W98.3Very high98.3Very high0 Ų044.1 Ų44.10%022%0.217CC..  trans-105.7-15.7177.7-67.6-0.9000113.2L25 W26 V55 A59 Q60 L63 L90 L93 D97 L98 F99L25-W95 HydrophobicContact CB-CH2 4.29Å; L25-W95 HydrophobicContact CB-CZ3 3.83Å; L25-W95 HydrophobicContact CD1-CE3 4.43Å; L25-W95 HydrophobicContact CD1-CZ3 4.09Å; W26-W95 HydrophobicContact CE3-CE3 4.47Å; W26-W95 AromaticContact CE3-CZ3 3.79Å; W26-W95 HydrophobicContact CE3-CZ3 3.79Å; W26-W95 HydrophobicContact CZ3-CE3 4.13Å; W26-W95 AromaticContact CZ3-CZ3 3.88Å; W26-W95 HydrophobicContact CZ3-CZ3 3.88Å; V55-W95 HydrophobicContact CB-CH2 3.79Å; V55-W95 HydrophobicContact CB-CZ2 4.15Å; V55-W95 HydrophobicContact CG1-CH2 3.48Å; V55-W95 VanDerWaalsContact CG1-CH2 3.48Å; V55-W95 HydrophobicContact CG1-CZ2 3.89Å; V55-W95 HydrophobicContact CG1-CZ3 4.27Å; V55-W95 HydrophobicContact CG2-CH2 4.35Å; V55-W95 HydrophobicContact CG2-CZ2 4.21Å; A59-W95 HydrophobicContact CB-CH2 3.93Å; A59-W95 HydrophobicContact CB-CZ2 4.36Å; Q60-W95 HydrophobicContact CB-CZ2 4.1Å; L63-W95 HydrophobicContact CD1-CD2 3.58Å; L63-W95 HydrophobicContact CD1-CE3 3.63Å; L63-W95 HydrophobicContact CD1-CG 4.07Å; L63-W95 HydrophobicContact CD1-CH2 4.24Å; L63-W95 HydrophobicContact CD1-CZ2 4.22Å; L63-W95 HydrophobicContact CD1-CZ3 3.97Å; L90-W95 HydrophobicContact CD2-CB 4.12Å; L90-W95 HydrophobicContact CD2-CE3 4.06Å; L90-W95 PolarHBondContact O-N 2.86Å; L93-W95 VanDerWaalsContact C-N 3.26Å; L93-W95 HydrophobicContact CB-CB 4.4Å; L93-W95 HydrophobicContact CB-CD2 3.83Å; L93-W95 HydrophobicContact CB-CE3 4.33Å; L93-W95 HydrophobicContact CB-CG 3.84Å; L93-W95 HydrophobicContact CD1-CD2 4.12Å; L93-W95 HydrophobicContact CD1-CE3 3.79Å; L93-W95 HydrophobicContact CD1-CH2 4.16Å; L93-W95 HydrophobicContact CD1-CZ2 4.43Å; L93-W95 HydrophobicContact CD1-CZ3 3.81Å; L93-W95 PolarHBondContact O-N 3.3Å; L93-W95 PolarHBondContact O-NE1 3.22Å; W95-D97 VanDerWaalsContact C-N 3.29Å; W95-D97 PolarHBondContact O-N 3.41Å; W95-L98 HydrophobicContact CB-CD1 4.23Å; W95-L98 HydrophobicContact CG-CD1 4.1Å; W95-L98 VanDerWaalsContact O-CB 3.3Å; W95-L98 WeakPolarHBondContact O-CB 3.3Å; W95-L98 PolarHBondContact O-N 3.11Å; W95-F99 HydrophobicContact CB-CE2 4.13Å; W95-F99 VanDerWaalsContact O-CD2 3.25Å; W95-F99 WeakPolarHBondContact O-CD2 3.23Å
96S98.1Very high98.2Very high46 Ų4646.4 Ų46.432%0.32223%0.233SC..G310 helixtrans-50.9-47.5-178.9-65.30000112.5L90 Q91 L98L90-S96 VanDerWaalsContact C-OG 3.28Å; L90-S96 PolarHBondContact O-N 3.13Å; L90-S96 VanDerWaalsContact O-N 3.11Å; L90-S96 PolarHBondContact O-OG 3.03Å; Q91-S96 VanDerWaalsContact CA-OG 3.29Å; Q91-S96 WeakPolarHBondContact CA-OG 3.46Å; Q91-S96 PolarHBondContact N-OG 3.31Å; Q91-S96 VanDerWaalsContact N-OG 3.15Å; S96-L98 VanDerWaalsContact C-N 3.27Å; S96-L98 PolarHBondContact O-N 3.34Å
97D97.6Very high98.1Very high145 Ų14548.6 Ų48.678%0.77526%0.255SS*.G310 helixtrans-78.9-7.8-178.7-60.6-29000113.9K67 W95K67-D97 WeakPolarHBondContact CE-O 3.42Å; K67-D97 PolarHBondContact NZ-O 2.95Å; K67-D97 VanDerWaalsContact NZ-O 3.1Å; W95-D97 VanDerWaalsContact C-N 3.29Å; W95-D97 PolarHBondContact O-N 3.41Å
98L98.4Very high98Very high14 Ų1444.6 Ų44.67%0.07325%0.248CC..G310 helixtrans-73.5-39.3174.3-57.1-178.6000110.3L63 R64 K67 L74 W95 S96L63-L98 HydrophobicContact CB-CD1 3.8Å; R64-L98 HydrophobicContact CG-CD1 3.94Å; R64-L98 HydrophobicContact CG-CD2 4.24Å; K67-L98 HydrophobicContact CB-CD2 4.03Å; K67-L98 WeakPolarHBondContact CD-O 3.42Å; K67-L98 HydrophobicContact CG-CD2 3.95Å; K67-L98 PolarHBondContact NZ-O 3.4Å; L74-L98 HydrophobicContact CD2-CB 4.07Å; W95-L98 HydrophobicContact CB-CD1 4.23Å; W95-L98 HydrophobicContact CG-CD1 4.1Å; W95-L98 VanDerWaalsContact O-CB 3.3Å; W95-L98 WeakPolarHBondContact O-CB 3.3Å; W95-L98 PolarHBondContact O-N 3.11Å; S96-L98 VanDerWaalsContact C-N 3.27Å; S96-L98 PolarHBondContact O-N 3.34Å
99F98.7Very high98Very high14 Ų1441.6 Ų41.66%0.06123%0.234CC..  trans-77.6123.4-178-64.4-74.9000111.7L25 L63 L74 G75 C76 L90 W95L25-F99 HydrophobicContact CD1-CZ 4.01Å; L63-F99 HydrophobicContact CD1-CE2 4.43Å; L63-F99 HydrophobicContact CD1-CZ 3.98Å; L63-F99 HydrophobicContact CD2-CE1 3.93Å; L63-F99 HydrophobicContact CD2-CZ 3.79Å; L74-F99 HydrophobicContact CD1-CD1 4.24Å; L74-F99 HydrophobicContact CD1-CE1 4.01Å; L74-F99 HydrophobicContact CD2-CD1 4.09Å; L74-F99 HydrophobicContact CD2-CE1 4.1Å; L74-F99 HydrophobicContact CG-CD1 3.61Å; L74-F99 HydrophobicContact CG-CE1 3.8Å; L74-F99 HydrophobicContact CG-CG 4.48Å; L74-F99 CarbonylContact O-C 3.53Å; G75-F99 VanDerWaalsContact C-CD1 3.42Å; C76-F99 HydrophobicContact CB-CD1 3.71Å; C76-F99 HydrophobicContact CB-CE1 3.53Å; C76-F99 HydrophobicContact CB-CE2 4.46Å; C76-F99 HydrophobicContact CB-CG 4.29Å; C76-F99 HydrophobicContact CB-CZ 3.93Å; L90-F99 HydrophobicContact CD2-CD2 4.44Å; L90-F99 HydrophobicContact CD2-CE2 3.79Å; W95-F99 HydrophobicContact CB-CE2 4.13Å; W95-F99 VanDerWaalsContact O-CD2 3.25Å; W95-F99 WeakPolarHBondContact O-CD2 3.23Å
100D98.6Very high98Very high53 Ų5343.4 Ų43.428%0.28325%0.245SC..SBendtrans-76.2-28.2170.3-54.9-64.5000111.4K67 K73 L74K67-D100 IonicContact NZ-OD1 2.68Å; K67-D100 PolarHBondContact NZ-OD1 3.04Å; K73-D100 VanDerWaalsContact CA-OD2 3.27Å; K73-D100 WeakPolarHBondContact CA-OD2 3.12Å; K73-D100 HydrophobicContact CB-CB 4.44Å; K73-D100 HydrophobicContact CD-CB 4.24Å; K73-D100 WeakPolarHBondContact CD-OD2 3.23Å; L74-D100 PolarHBondContact N-OD2 3.4Å; L74-D100 PolarHBondContact O-N 3.17Å
101Y98.6Very high98Very high42 Ų4245.1 Ų45.117%0.16526%0.26CS..EExtended strand (participates in β ladder)trans-135.8133.9177.9-50.9-73.7000111.5L16 K73 L74 G75 C76 F116 L119 S120L16-Y101 HydrophobicContact CD1-CD2 3.95Å; L16-Y101 HydrophobicContact CD1-CE2 4.36Å; K73-Y101 HydrophobicContact CB-CE2 3.93Å; K73-Y101 HydrophobicContact CG-CE2 4.23Å; L74-Y101 PolarHBondContact O-N 3.27Å; G75-Y101 CarbonylContact C-O 3.58Å; G75-Y101 WeakPolarHBondContact CA-O 3.47Å; C76-Y101 PolarHBondContact N-O 3.36Å; Y101-F116 HydrophobicContact CG-CD1 4.26Å; Y101-L119 HydrophobicContact CD1-CB 3.88Å; Y101-L119 HydrophobicContact CD1-CD1 4.1Å; Y101-L119 HydrophobicContact CE1-CB 3.76Å; Y101-S120 VanDerWaalsContact CZ-CB 3.5Å; Y101-S120 WeakPolarHBondContact OH-CA 3.18Å; Y101-S120 VanDerWaalsContact OH-CB 3.29Å; Y101-S120 WeakPolarHBondContact OH-CB 3.35Å
102T98.5Very high98.1Very high47 Ų4738.8 Ų38.829%0.28823%0.23SC..EExtended strand (participates in β ladder)trans-133.3111.3-176.2-64.60000110.6I104T102-I104 HydrophobicContact CG2-CD1 3.5Å; T102-I104 VanDerWaalsContact CG2-CD1 3.5Å; T102-I104 HydrophobicContact CG2-CG1 3.71Å
103E98.7Very high98.1Very high19 Ų1938.2 Ų38.29%0.08923%0.226CC..EExtended strand (participates in β ladder)trans-118.982.5-179-66.2-67.7127.100109.8C76 A77 S78 Y105 H112 R115 F116C76-E103 PolarHBondContact O-N 2.94Å; A77-E103 CarbonylContact C-O 3.56Å; A77-E103 VanDerWaalsContact CA-O 3.28Å; A77-E103 WeakPolarHBondContact CA-O 3.32Å; S78-E103 PolarHBondContact N-O 3.38Å; E103-Y105 HydrophobicContact CB-CE1 4.16Å; E103-Y105 WeakPolarHBondContact OE2-CE1 3.36Å; E103-Y105 PolarHBondContact OE2-OH 2.61Å; E103-H112 HydrophobicContact CB-CB 3.92Å; E103-H112 HydrophobicContact CG-CB 4.48Å; E103-R115 HydrophobicContact CG-CB 4.33Å; E103-R115 HydrophobicContact CG-CG 4.27Å; E103-R115 WeakPolarHBondContact OE1-CG 3.41Å; E103-R115 WeakPolarHBondContact OE2-CB 3.38Å; E103-R115 VanDerWaalsContact OE2-CG 3.23Å; E103-R115 WeakPolarHBondContact OE2-CG 3.39Å; E103-F116 HydrophobicContact CB-CE1 3.91Å; E103-F116 HydrophobicContact CB-CZ 3.69Å; E103-F116 HydrophobicContact CG-CD1 3.89Å; E103-F116 HydrophobicContact CG-CE1 3.3Å; E103-F116 HydrophobicContact CG-CE2 4.39Å; E103-F116 HydrophobicContact CG-CZ 3.57Å
104I98.6Very high98.1Very high3 Ų342.7 Ų42.72%0.01525%0.245CC..EExtended strand (participates in β ladder)trans-114.8101.2-177.2-57.5171.4000108.8L21 T80 I83 A86 R87 L90 T102L21-I104 HydrophobicContact CD1-CD1 3.77Å; L21-I104 HydrophobicContact CD1-CG1 4.1Å; T80-I104 HydrophobicContact CG2-CG2 3.57Å; I83-I104 HydrophobicContact CG2-CG2 4.38Å; I83-I104 WeakPolarHBondContact CG2-O 3.36Å; A86-I104 HydrophobicContact CB-CD1 4.32Å; A86-I104 HydrophobicContact CB-CG2 3.88Å; R87-I104 HydrophobicContact CG-CD1 4.31Å; L90-I104 HydrophobicContact CD1-CD1 3.67Å; T102-I104 HydrophobicContact CG2-CD1 3.5Å; T102-I104 VanDerWaalsContact CG2-CD1 3.5Å; T102-I104 HydrophobicContact CG2-CG1 3.71Å
105Y98.3Very high98.2Very high74 Ų7443.6 Ų43.629%0.2924%0.242SC..SBendtrans-171157.9176.549.4-97.1000110.8S78 T80 E103 H112S78-Y105 PolarHBondContact O-N 2.61Å; S78-Y105 VanDerWaalsContact O-O 3.1Å; T80-Y105 CarbonylContact O-C 3.58Å; E103-Y105 HydrophobicContact CB-CE1 4.16Å; E103-Y105 WeakPolarHBondContact OE2-CE1 3.36Å; E103-Y105 PolarHBondContact OE2-OH 2.61Å; Y105-H112 AromaticContact CD2-CD2 3.96Å; Y105-H112 AromaticContact CD2-NE2 3.44Å; Y105-H112 WeakPolarHBondContact CD2-NE2 3.36Å; Y105-H112 AromaticContact CE1-CD2 3.72Å; Y105-H112 AromaticContact CE1-NE2 3.97Å; Y105-H112 AromaticContact CE2-CD2 3.34Å; Y105-H112 WeakPolarHBondContact CE2-CD2 3.43Å; Y105-H112 AromaticContact CE2-NE2 3.3Å; Y105-H112 VanDerWaalsContact CE2-NE2 3.3Å; Y105-H112 WeakPolarHBondContact CE2-NE2 3.5Å; Y105-H112 AromaticContact CG-NE2 3.83Å; Y105-H112 AromaticContact CZ-CD2 3.21Å; Y105-H112 AromaticContact CZ-NE2 3.6Å; Y105-H112 PolarHBondContact O-NE2 3.4Å; Y105-H112 PolarHBondContact OH-CD2 3.17Å
106P97.3Very high98.2Very high67 Ų6743.6 Ų43.644%0.43524%0.242SC..SBendtrans-65.1149.6175.929.5-36.4000111.1T80T80-P106 VanDerWaalsContact O-CD 3.29Å; T80-P106 WeakPolarHBondContact O-CD 3.39Å
107G95.3Very high98.3Very high46 Ų4644.4 Ų44.447%0.47424%0.24SC..SBendtrans144.1-143.8-179.300000111.6R79R79-G107 PolarHBondContact NE-O 2.94Å
108S97.2Very high98.3Very high53 Ų5343.7 Ų43.737%0.37123%0.232SC..  trans-113.1146.3177.5680000111.3T110 A111 H112S108-T110 PolarHBondContact O-N 2.97Å; S108-A111 WeakPolarHBondContact O-CB 3.01Å; S108-A111 PolarHBondContact O-N 2.94Å; S108-A111 PolarHBondContact OG-N 2.62Å; S108-H112 PolarHBondContact O-N 2.8Å
109K98.2Very high98.3Very high3 Ų346.5 Ų46.51%0.01325%0.247CC..Hα-helixtrans-58.9-31.4171.1-66-68.9174.7129.90111.4D20 A77 R79 A111 H112 F113 F129 D131 N136 I140D20-K109 IonicContact OD1-NZ 2.79Å; D20-K109 PolarHBondContact OD1-NZ 3.05Å; A77-K109 HydrophobicContact CB-CD 4.04Å; A77-K109 PolarHBondContact O-NZ 3.04Å; R79-K109 HydrophobicContact CG-CD 4.28Å; R79-K109 HydrophobicContact CG-CG 4.47Å; K109-A111 PolarHBondContact O-N 2.94Å; K109-H112 WeakPolarHBondContact O-CB 3.3Å; K109-H112 PolarHBondContact O-N 2.71Å; K109-H112 VanDerWaalsContact O-N 3.11Å; K109-F113 WeakPolarHBondContact O-CD2 3.44Å; K109-F113 PolarHBondContact O-N 2.8Å; K109-F129 HydrophobicContact CD-CZ 3.94Å; K109-F129 HydrophobicContact CG-CZ 4.29Å; K109-D131 WeakPolarHBondContact CE-OD2 3.28Å; K109-D131 IonicContact NZ-OD2 2.74Å; K109-D131 PolarHBondContact NZ-OD2 3.01Å; K109-N136 WeakPolarHBondContact CE-ND2 3.44Å; K109-N136 HydrophobicContact CG-CB 3.84Å; K109-N136 WeakPolarHBondContact CG-OD1 3.38Å; K109-I140 VanDerWaalsContact C-CD1 3.41Å; K109-I140 HydrophobicContact CB-CD1 3.55Å; K109-I140 HydrophobicContact CB-CG1 3.6Å; K109-I140 WeakPolarHBondContact O-CD1 3.34Å
110T98.5Very high98.3Very high38 Ų3847.1 Ų47.123%0.23325%0.253CS..Hα-helixtrans-57.4-37.6175.2-50.40000112.2S108 K114 L143S108-T110 PolarHBondContact O-N 2.97Å; T110-K114 WeakPolarHBondContact O-CG 3.28Å; T110-K114 PolarHBondContact O-N 2.85Å; T110-L143 HydrophobicContact CG2-CD1 4.37Å; T110-L143 HydrophobicContact CG2-CD2 4.44Å
111A98.5Very high98.3Very high39 Ų3947.4 Ų47.432%0.32227%0.269SS..Hα-helixtrans-68.5-43.7174.600000111.6S108 K109 F113 K114 R115S108-A111 WeakPolarHBondContact O-CB 3.01Å; S108-A111 PolarHBondContact O-N 2.94Å; S108-A111 PolarHBondContact OG-N 2.62Å; K109-A111 PolarHBondContact O-N 2.94Å; A111-F113 VanDerWaalsContact C-N 3.31Å; A111-F113 PolarHBondContact O-N 3.34Å; A111-K114 PolarHBondContact O-N 2.91Å; A111-R115 PolarHBondContact O-N 3.47Å
112H98.8Very high98.3Very high0 Ų046.3 Ų46.30%027%0.265CS..Hα-helixtrans-55-46.6173.8-57.2146.1000111.5A77 E103 Y105 S108 K109 R115 F116A77-H112 HydrophobicContact CB-CB 3.96Å; E103-H112 HydrophobicContact CB-CB 3.92Å; E103-H112 HydrophobicContact CG-CB 4.48Å; Y105-H112 AromaticContact CD2-CD2 3.96Å; Y105-H112 AromaticContact CD2-NE2 3.44Å; Y105-H112 WeakPolarHBondContact CD2-NE2 3.36Å; Y105-H112 AromaticContact CE1-CD2 3.72Å; Y105-H112 AromaticContact CE1-NE2 3.97Å; Y105-H112 AromaticContact CE2-CD2 3.34Å; Y105-H112 WeakPolarHBondContact CE2-CD2 3.43Å; Y105-H112 AromaticContact CE2-NE2 3.3Å; Y105-H112 VanDerWaalsContact CE2-NE2 3.3Å; Y105-H112 WeakPolarHBondContact CE2-NE2 3.5Å; Y105-H112 AromaticContact CG-NE2 3.83Å; Y105-H112 AromaticContact CZ-CD2 3.21Å; Y105-H112 AromaticContact CZ-NE2 3.6Å; Y105-H112 PolarHBondContact O-NE2 3.4Å; Y105-H112 PolarHBondContact OH-CD2 3.17Å; S108-H112 PolarHBondContact O-N 2.8Å; K109-H112 WeakPolarHBondContact O-CB 3.3Å; K109-H112 PolarHBondContact O-N 2.71Å; K109-H112 VanDerWaalsContact O-N 3.11Å; H112-R115 WeakPolarHBondContact O-CB 3.22Å; H112-R115 PolarHBondContact O-N 3.13Å; H112-F116 HydrophobicContact CB-CE2 4.19Å; H112-F116 VanDerWaalsContact O-CD2 3.28Å; H112-F116 WeakPolarHBondContact O-CD2 3.29Å; H112-F116 WeakPolarHBondContact O-CG 3.25Å; H112-F116 PolarHBondContact O-N 3.46Å
113F98.8Very high98.3Very high0 Ų048.5 Ų48.50%028%0.275CS..Hα-helixtrans-69.9-36.8-179.4-89.3-97.7000114.1V18 K109 A111 R115 F116 H117 Y124 M127 F129 I140 L143 V145V18-F113 HydrophobicContact CB-CE1 4.49Å; V18-F113 HydrophobicContact CB-CZ 3.84Å; V18-F113 HydrophobicContact CG1-CE2 4.2Å; V18-F113 HydrophobicContact CG1-CZ 4Å; V18-F113 HydrophobicContact CG2-CE1 4.12Å; V18-F113 HydrophobicContact CG2-CZ 3.93Å; K109-F113 WeakPolarHBondContact O-CD2 3.44Å; K109-F113 PolarHBondContact O-N 2.8Å; A111-F113 VanDerWaalsContact C-N 3.31Å; A111-F113 PolarHBondContact O-N 3.34Å; F113-R115 PolarHBondContact O-N 3.4Å; F113-F116 HydrophobicContact CD1-CD2 4.29Å; F113-F116 HydrophobicContact CD2-CD2 4.22Å; F113-F116 HydrophobicContact CD2-CE2 4.28Å; F113-F116 HydrophobicContact CE2-CD2 4.46Å; F113-F116 HydrophobicContact CE2-CE2 4.3Å; F113-F116 HydrophobicContact CG-CD2 4.15Å; F113-F116 PolarHBondContact O-N 2.83Å; F113-H117 PolarHBondContact O-N 2.78Å; F113-Y124 HydrophobicContact CB-CE1 4.19Å; F113-M127 HydrophobicContact CD1-SD 3.84Å; F113-M127 HydrophobicContact CE1-SD 3.96Å; F113-F129 HydrophobicContact CE1-CB 4.41Å; F113-F129 HydrophobicContact CE2-CD1 4.14Å; F113-F129 AromaticContact CE2-CD2 3.84Å; F113-F129 HydrophobicContact CE2-CD2 3.84Å; F113-F129 HydrophobicContact CE2-CE1 4.23Å; F113-F129 AromaticContact CE2-CE2 3.95Å; F113-F129 HydrophobicContact CE2-CE2 3.95Å; F113-F129 AromaticContact CE2-CG 3.93Å; F113-F129 HydrophobicContact CE2-CG 3.93Å; F113-F129 HydrophobicContact CE2-CZ 4.1Å; F113-F129 HydrophobicContact CZ-CB 3.71Å; F113-F129 HydrophobicContact CZ-CD1 4.11Å; F113-F129 AromaticContact CZ-CD2 3.62Å; F113-F129 HydrophobicContact CZ-CD2 3.62Å; F113-F129 HydrophobicContact CZ-CE2 4.21Å; F113-F129 AromaticContact CZ-CG 3.55Å; F113-F129 HydrophobicContact CZ-CG 3.55Å; F113-I140 HydrophobicContact CB-CD1 4.1Å; F113-I140 HydrophobicContact CD1-CG2 4.07Å; F113-I140 HydrophobicContact CD2-CD1 3.48Å; F113-I140 VanDerWaalsContact CD2-CD1 3.48Å; F113-I140 HydrophobicContact CD2-CG1 3.91Å; F113-I140 HydrophobicContact CD2-CG2 4.07Å; F113-I140 HydrophobicContact CE1-CG2 3.92Å; F113-I140 HydrophobicContact CE2-CD1 4.11Å; F113-I140 HydrophobicContact CE2-CG1 4.01Å; F113-I140 HydrophobicContact CE2-CG2 3.91Å; F113-I140 HydrophobicContact CG-CD1 3.86Å; F113-I140 HydrophobicContact CG-CG2 4.14Å; F113-I140 HydrophobicContact CZ-CG2 3.83Å; F113-L143 HydrophobicContact CB-CD1 3.83Å; F113-V145 HydrophobicContact CD1-CG2 3.76Å; F113-V145 HydrophobicContact CE1-CB 4.44Å; F113-V145 HydrophobicContact CE1-CG1 3.88Å; F113-V145 HydrophobicContact CE1-CG2 3.81Å; F113-V145 HydrophobicContact CZ-CG1 4.44Å
114K98.6Very high98.3Very high110 Ų11050 Ų5048%0.47828%0.28SS..Hα-helixtrans-57.1-43.4169-76175.9178.7-173.90110.8T110 A111 H117 E118T110-K114 WeakPolarHBondContact O-CG 3.28Å; T110-K114 PolarHBondContact O-N 2.85Å; A111-K114 PolarHBondContact O-N 2.91Å; K114-H117 PolarHBondContact O-N 3.45Å; K114-E118 VanDerWaalsContact O-CG 3.32Å; K114-E118 WeakPolarHBondContact O-CG 3.35Å; K114-E118 PolarHBondContact O-N 2.95Å
115R98.8Very high98.2Very high103 Ų10352.8 Ų52.839%0.38930%0.304SS..Hα-helixtrans-66.5-40178.8-172.352.6175.6164.22.4112.8E103 A111 H112 F113 E118 L119E103-R115 HydrophobicContact CG-CB 4.33Å; E103-R115 HydrophobicContact CG-CG 4.27Å; E103-R115 WeakPolarHBondContact OE1-CG 3.41Å; E103-R115 WeakPolarHBondContact OE2-CB 3.38Å; E103-R115 VanDerWaalsContact OE2-CG 3.23Å; E103-R115 WeakPolarHBondContact OE2-CG 3.39Å; A111-R115 PolarHBondContact O-N 3.47Å; H112-R115 WeakPolarHBondContact O-CB 3.22Å; H112-R115 PolarHBondContact O-N 3.13Å; F113-R115 PolarHBondContact O-N 3.4Å; R115-E118 IonicContact NH1-OE2 3.08Å; R115-E118 PolarHBondContact NH1-OE2 3.29Å; R115-E118 PolarHBondContact O-N 3.01Å; R115-L119 HydrophobicContact CG-CD1 3.94Å; R115-L119 HydrophobicContact CG-CG 4.36Å; R115-L119 VanDerWaalsContact CZ-CD2 3.49Å; R115-L119 WeakPolarHBondContact O-CB 3.39Å; R115-L119 WeakPolarHBondContact O-CG 3.37Å; R115-L119 PolarHBondContact O-N 3.35Å
116F98.8Very high98.2Very high0 Ų050.3 Ų50.30%030%0.296CS..Hα-helixtrans-60-45.5172.3-64-44.6000112.1L16 V18 C76 A77 Y101 E103 H112 F113 L119 S120L16-F116 HydrophobicContact CD2-CB 3.87Å; L16-F116 HydrophobicContact CD2-CG 4.26Å; V18-F116 HydrophobicContact CB-CE2 4.45Å; V18-F116 HydrophobicContact CG1-CD2 4.41Å; V18-F116 HydrophobicContact CG1-CE2 3.61Å; V18-F116 HydrophobicContact CG1-CZ 3.97Å; V18-F116 HydrophobicContact CG2-CD2 3.97Å; V18-F116 HydrophobicContact CG2-CE2 3.95Å; C76-F116 WeakPolarHBondContact O-CZ 3.2Å; A77-F116 HydrophobicContact CB-CE2 3.85Å; A77-F116 HydrophobicContact CB-CZ 3.91Å; Y101-F116 HydrophobicContact CG-CD1 4.26Å; E103-F116 HydrophobicContact CB-CE1 3.91Å; E103-F116 HydrophobicContact CB-CZ 3.69Å; E103-F116 HydrophobicContact CG-CD1 3.89Å; E103-F116 HydrophobicContact CG-CE1 3.3Å; E103-F116 HydrophobicContact CG-CE2 4.39Å; E103-F116 HydrophobicContact CG-CZ 3.57Å; H112-F116 HydrophobicContact CB-CE2 4.19Å; H112-F116 VanDerWaalsContact O-CD2 3.28Å; H112-F116 WeakPolarHBondContact O-CD2 3.29Å; H112-F116 WeakPolarHBondContact O-CG 3.25Å; H112-F116 PolarHBondContact O-N 3.46Å; F113-F116 HydrophobicContact CD1-CD2 4.29Å; F113-F116 HydrophobicContact CD2-CD2 4.22Å; F113-F116 HydrophobicContact CD2-CE2 4.28Å; F113-F116 HydrophobicContact CE2-CD2 4.46Å; F113-F116 HydrophobicContact CE2-CE2 4.3Å; F113-F116 HydrophobicContact CG-CD2 4.15Å; F113-F116 PolarHBondContact O-N 2.83Å; F116-L119 PolarHBondContact O-N 2.88Å; F116-S120 VanDerWaalsContact O-CB 3.25Å; F116-S120 WeakPolarHBondContact O-CB 3.17Å; F116-S120 PolarHBondContact O-N 3Å; F116-S120 PolarHBondContact O-OG 3.21Å
117H98.7Very high98.3Very high63 Ų6347.1 Ų47.129%0.29228%0.275SS..Hα-helixtrans-59.6-48177.1176.368.3000111.4F113 K114 L119 G121 I122 D123 Y124 M127F113-H117 PolarHBondContact O-N 2.78Å; K114-H117 PolarHBondContact O-N 3.45Å; H117-L119 PolarHBondContact O-N 3.47Å; H117-G121 WeakPolarHBondContact O-CA 3.33Å; H117-G121 PolarHBondContact O-N 3.06Å; H117-I122 PolarHBondContact ND1-O 2.86Å; H117-D123 IonicContact CE1-OD1 3.63Å; H117-Y124 HydrophobicContact CB-CE1 3.84Å; H117-M127 HydrophobicContact CB-CE 4.34Å
118E98.6Very high98.4Very high129 Ų12945 Ų4560%0.60325%0.253SS*.Hα-helixtrans-60.2-43.1177.4-72.4168.5-169.100113.4K114 R115K114-E118 VanDerWaalsContact O-CG 3.32Å; K114-E118 WeakPolarHBondContact O-CG 3.35Å; K114-E118 PolarHBondContact O-N 2.95Å; R115-E118 IonicContact NH1-OE2 3.08Å; R115-E118 PolarHBondContact NH1-OE2 3.29Å; R115-E118 PolarHBondContact O-N 3.01Å
119L98.6Very high98.5Very high74 Ų7442.4 Ų42.439%0.38724%0.235SC..Hα-helixtrans-77.1-31.5-176.3-76.6176.8000113.5Y101 R115 F116 H117Y101-L119 HydrophobicContact CD1-CB 3.88Å; Y101-L119 HydrophobicContact CD1-CD1 4.1Å; Y101-L119 HydrophobicContact CE1-CB 3.76Å; R115-L119 HydrophobicContact CG-CD1 3.94Å; R115-L119 HydrophobicContact CG-CG 4.36Å; R115-L119 VanDerWaalsContact CZ-CD2 3.49Å; R115-L119 WeakPolarHBondContact O-CB 3.39Å; R115-L119 WeakPolarHBondContact O-CG 3.37Å; R115-L119 PolarHBondContact O-N 3.35Å; F116-L119 PolarHBondContact O-N 2.88Å; H117-L119 PolarHBondContact O-N 3.47Å
120S98.4Very high98.6Very high27 Ų2742.3 Ų42.319%0.18923%0.234CC..Hα-helixtrans-101.9-24-173.768.20000114.1Y101 F116 I122Y101-S120 VanDerWaalsContact CZ-CB 3.5Å; Y101-S120 WeakPolarHBondContact OH-CA 3.18Å; Y101-S120 VanDerWaalsContact OH-CB 3.29Å; Y101-S120 WeakPolarHBondContact OH-CB 3.35Å; F116-S120 VanDerWaalsContact O-CB 3.25Å; F116-S120 WeakPolarHBondContact O-CB 3.17Å; F116-S120 PolarHBondContact O-N 3Å; F116-S120 PolarHBondContact O-OG 3.21Å; S120-I122 PolarHBondContact O-N 2.84Å; S120-I122 WeakPolarHBondContact OG-CB 3.44Å; S120-I122 PolarHBondContact OG-N 2.75Å; S120-I122 VanDerWaalsContact OG-N 3.14Å
121G98.4Very high98.6Very high59 Ų5940.5 Ų40.561%0.60822%0.223SC*.  trans65.713.3-168.100000113.8H117H117-G121 WeakPolarHBondContact O-CA 3.33Å; H117-G121 PolarHBondContact O-N 3.06Å
122I98.7Very high98.6Very high18 Ų1841 Ų419%0.09222%0.221CC..  trans-86.1132.5-179.8-64.6168000109K15 L16 K73 H117 S120 D126 M127K15-I122 HydrophobicContact CB-CD1 3.78Å; K15-I122 HydrophobicContact CB-CG1 4.05Å; K15-I122 HydrophobicContact CB-CG2 3.79Å; K15-I122 HydrophobicContact CD-CG2 4.39Å; L16-I122 HydrophobicContact CB-CD1 3.82Å; L16-I122 HydrophobicContact CB-CG2 4.31Å; K73-I122 HydrophobicContact CG-CD1 4.39Å; H117-I122 PolarHBondContact ND1-O 2.86Å; S120-I122 PolarHBondContact O-N 2.84Å; S120-I122 WeakPolarHBondContact OG-CB 3.44Å; S120-I122 PolarHBondContact OG-N 2.75Å; S120-I122 VanDerWaalsContact OG-N 3.14Å; I122-D126 HydrophobicContact CG2-CB 3.84Å; I122-M127 HydrophobicContact CB-CE 4.07Å; I122-M127 HydrophobicContact CG2-CE 4Å; I122-M127 HydrophobicContact CG2-CG 4.04Å; I122-M127 WeakPolarHBondContact O-CE 3.36Å
123D98.4Very high98.5Very high94 Ų9445.5 Ų45.550%0.50324%0.242SC..  trans-69.3147175-67.2-40.6000111.4H117 A125 D126H117-D123 IonicContact CE1-OD1 3.63Å; D123-A125 PolarHBondContact O-N 3.36Å; D123-A125 VanDerWaalsContact O-N 3.15Å; D123-D126 PolarHBondContact O-N 2.99Å
124Y98.6Very high98.5Very high49 Ų4949.5 Ų49.519%0.19227%0.267CS..G310 helixtrans-55.4-35.1178.3-62-56.8000113.1F113 H117 D126 M127 L143 V145F113-Y124 HydrophobicContact CB-CE1 4.19Å; H117-Y124 HydrophobicContact CB-CE1 3.84Å; Y124-D126 PolarHBondContact O-N 3.49Å; Y124-M127 HydrophobicContact CD1-CE 4.14Å; Y124-M127 HydrophobicContact CD1-SD 4.05Å; Y124-M127 WeakPolarHBondContact O-CB 3.46Å; Y124-M127 PolarHBondContact O-N 3.18Å; Y124-L143 WeakPolarHBondContact CB-O 3.47Å; Y124-L143 HydrophobicContact CD1-CB 4.18Å; Y124-L143 HydrophobicContact CD1-CD1 4.34Å; Y124-L143 HydrophobicContact CD2-CB 4.09Å; Y124-L143 WeakPolarHBondContact CD2-O 3.46Å; Y124-L143 HydrophobicContact CE1-CD1 4.03Å; Y124-L143 HydrophobicContact CE2-CB 4.48Å; Y124-L143 HydrophobicContact CG-CB 3.95Å; Y124-V145 HydrophobicContact CD1-CG2 3.95Å; Y124-V145 HydrophobicContact CG-CG2 4.26Å; Y124-V145 WeakPolarHBondContact O-CA 3.46Å
125A97.3Very high98.5Very high62 Ų6251.5 Ų51.551%0.51227%0.271SS..G310 helixtrans-64.5-15.6176.800000113.8D123 F166D123-A125 PolarHBondContact O-N 3.36Å; D123-A125 VanDerWaalsContact O-N 3.15Å; A125-F166 WeakPolarHBondContact O-CE2 3.41Å
126D98.1Very high98.4Very high23 Ų2347 Ų4712%0.12326%0.255CS..G310 helixtrans-101.614.8176-74.2-32000112.9R12 P14 K15 L16 I122 D123 Y124R12-D126 IonicContact NH2-OD1 3.73Å; P14-D126 CarbonylContact C-O 3.58Å; P14-D126 WeakPolarHBondContact CA-O 3.36Å; P14-D126 WeakPolarHBondContact CB-O 3.48Å; K15-D126 HydrophobicContact CB-CB 4.22Å; K15-D126 HydrophobicContact CD-CB 4Å; K15-D126 WeakPolarHBondContact CE-OD2 3.3Å; K15-D126 HydrophobicContact CG-CB 4.15Å; K15-D126 PolarHBondContact N-O 2.75Å; K15-D126 IonicContact NZ-OD2 2.86Å; K15-D126 PolarHBondContact NZ-OD2 3.39Å; L16-D126 PolarHBondContact N-O 3.24Å; I122-D126 HydrophobicContact CG2-CB 3.84Å; D123-D126 PolarHBondContact O-N 2.99Å; Y124-D126 PolarHBondContact O-N 3.49Å
127M98.7Very high98.4Very high0 Ų048.3 Ų48.30%026%0.261CS..EExtended strand (participates in β ladder)trans-112144.9-179.2-53.3-173.1-175.500113.2L16 F113 H117 I122 Y124 V145 Q146L16-M127 HydrophobicContact CB-CG 4.18Å; L16-M127 HydrophobicContact CD2-CE 4.06Å; L16-M127 HydrophobicContact CD2-CG 4.34Å; L16-M127 HydrophobicContact CD2-SD 3.93Å; L16-M127 CarbonylContact O-C 3.57Å; L16-M127 VanDerWaalsContact O-CA 3.27Å; L16-M127 WeakPolarHBondContact O-CA 3.26Å; F113-M127 HydrophobicContact CD1-SD 3.84Å; F113-M127 HydrophobicContact CE1-SD 3.96Å; H117-M127 HydrophobicContact CB-CE 4.34Å; I122-M127 HydrophobicContact CB-CE 4.07Å; I122-M127 HydrophobicContact CG2-CE 4Å; I122-M127 HydrophobicContact CG2-CG 4.04Å; I122-M127 WeakPolarHBondContact O-CE 3.36Å; Y124-M127 HydrophobicContact CD1-CE 4.14Å; Y124-M127 HydrophobicContact CD1-SD 4.05Å; Y124-M127 WeakPolarHBondContact O-CB 3.46Å; Y124-M127 PolarHBondContact O-N 3.18Å; M127-V145 HydrophobicContact CB-CG1 3.99Å; M127-V145 HydrophobicContact CB-CG2 4.21Å; M127-V145 HydrophobicContact SD-CG2 4.41Å; M127-Q146 PolarHBondContact O-N 3.19Å
128L98.8Very high98.4Very high0 Ų050.4 Ų50.40%027%0.271CS..EExtended strand (participates in β ladder)trans-108.4148.2161.3-65.9-174.2000111P14 L16 I17 V18 F130 Q146 A162 L163 F166P14-L128 HydrophobicContact CB-CD1 4.46Å; P14-L128 HydrophobicContact CB-CG 3.92Å; P14-L128 HydrophobicContact CG-CD1 3.81Å; P14-L128 HydrophobicContact CG-CG 3.82Å; L16-L128 PolarHBondContact O-N 3.5Å; I17-L128 HydrophobicContact CD1-CD1 4.38Å; I17-L128 HydrophobicContact CG1-CB 4.19Å; I17-L128 HydrophobicContact CG1-CD1 4.39Å; I17-L128 HydrophobicContact CG2-CB 4.33Å; V18-L128 PolarHBondContact N-O 3.44Å; L128-F130 HydrophobicContact CB-CE2 4.06Å; L128-F130 HydrophobicContact CD1-CE2 4.3Å; L128-F130 HydrophobicContact CD1-CZ 4.31Å; L128-Q146 WeakPolarHBondContact CA-O 3.36Å; L128-Q146 HydrophobicContact CD2-CB 3.68Å; L128-Q146 HydrophobicContact CD2-CG 3.88Å; L128-A162 HydrophobicContact CD1-CB 4.04Å; L128-L163 HydrophobicContact CD1-CD2 3.98Å; L128-F166 HydrophobicContact CD2-CB 4.34Å; L128-F166 HydrophobicContact CD2-CD2 3.8Å; L128-F166 HydrophobicContact CD2-CG 4.39Å; L128-F166 HydrophobicContact CG-CD2 4.45Å
129F98.9Very high98.4Very high0 Ų046.2 Ų46.20%025%0.253CS..EExtended strand (participates in β ladder)trans-134.7135.3174.4-177.1-138.8000112.4V18 K109 F113 D131 N136 I137 I140 V145 Q146 C147 H148V18-F129 HydrophobicContact CB-CD2 3.98Å; V18-F129 HydrophobicContact CG1-CD2 3.96Å; V18-F129 HydrophobicContact CG1-CE2 4.14Å; V18-F129 WeakPolarHBondContact O-CA 3.48Å; V18-F129 WeakPolarHBondContact O-CD2 3.33Å; K109-F129 HydrophobicContact CD-CZ 3.94Å; K109-F129 HydrophobicContact CG-CZ 4.29Å; F113-F129 HydrophobicContact CE1-CB 4.41Å; F113-F129 HydrophobicContact CE2-CD1 4.14Å; F113-F129 AromaticContact CE2-CD2 3.84Å; F113-F129 HydrophobicContact CE2-CD2 3.84Å; F113-F129 HydrophobicContact CE2-CE1 4.23Å; F113-F129 AromaticContact CE2-CE2 3.95Å; F113-F129 HydrophobicContact CE2-CE2 3.95Å; F113-F129 AromaticContact CE2-CG 3.93Å; F113-F129 HydrophobicContact CE2-CG 3.93Å; F113-F129 HydrophobicContact CE2-CZ 4.1Å; F113-F129 HydrophobicContact CZ-CB 3.71Å; F113-F129 HydrophobicContact CZ-CD1 4.11Å; F113-F129 AromaticContact CZ-CD2 3.62Å; F113-F129 HydrophobicContact CZ-CD2 3.62Å; F113-F129 HydrophobicContact CZ-CE2 4.21Å; F113-F129 AromaticContact CZ-CG 3.55Å; F113-F129 HydrophobicContact CZ-CG 3.55Å; F129-D131 HydrophobicContact CD1-CB 4.42Å; F129-D131 HydrophobicContact CE1-CB 3.72Å; F129-D131 HydrophobicContact CE2-CB 4.03Å; F129-D131 HydrophobicContact CZ-CB 3.51Å; F129-D131 WeakPolarHBondContact CZ-OD2 3.29Å; F129-N136 HydrophobicContact CE1-CB 4.3Å; F129-I137 HydrophobicContact CD1-CD1 4.35Å; F129-I140 HydrophobicContact CB-CG2 4.41Å; F129-I140 HydrophobicContact CD1-CB 3.86Å; F129-I140 HydrophobicContact CD1-CG1 4.01Å; F129-I140 HydrophobicContact CD1-CG2 3.77Å; F129-I140 HydrophobicContact CE1-CB 4.09Å; F129-I140 HydrophobicContact CE1-CG1 3.76Å; F129-I140 HydrophobicContact CE1-CG2 4.39Å; F129-I140 HydrophobicContact CG-CG2 4.35Å; F129-V145 HydrophobicContact CB-CG1 3.78Å; F129-Q146 PolarHBondContact N-O 3.21Å; F129-Q146 VanDerWaalsContact N-O 3.07Å; F129-C147 CarbonylContact O-C 3.57Å; F129-C147 WeakPolarHBondContact O-CA 3.25Å; F129-H148 PolarHBondContact O-N 3.45Å
130F98.9Very high98.4Very high0 Ų042.7 Ų42.70%023%0.234CC..EExtended strand (participates in β ladder)trans-124.1125.8176.1-61.2-90.1000109.6I17 V18 F19 D20 L128 H148 V150 I154 L158 L159 A162I17-F130 HydrophobicContact CG2-CD2 3.97Å; I17-F130 HydrophobicContact CG2-CE2 3.7Å; V18-F130 PolarHBondContact O-N 2.96Å; F19-F130 HydrophobicContact CD1-CB 3.64Å; F19-F130 AromaticContact CD1-CD2 3.86Å; F19-F130 HydrophobicContact CD1-CD2 3.86Å; F19-F130 AromaticContact CD1-CG 3.99Å; F19-F130 HydrophobicContact CD1-CG 3.99Å; F19-F130 HydrophobicContact CE1-CB 3.89Å; F19-F130 AromaticContact CE1-CD2 3.37Å; F19-F130 HydrophobicContact CE1-CD2 3.37Å; F19-F130 HydrophobicContact CE1-CE2 4Å; F19-F130 AromaticContact CE1-CG 3.7Å; F19-F130 HydrophobicContact CE1-CG 3.7Å; F19-F130 AromaticContact CZ-CD2 3.9Å; F19-F130 HydrophobicContact CZ-CD2 3.9Å; F19-F130 HydrophobicContact CZ-CE2 4.17Å; D20-F130 PolarHBondContact N-O 3.41Å; L128-F130 HydrophobicContact CB-CE2 4.06Å; L128-F130 HydrophobicContact CD1-CE2 4.3Å; L128-F130 HydrophobicContact CD1-CZ 4.31Å; F130-H148 WeakPolarHBondContact CA-O 3.37Å; F130-H148 HydrophobicContact CD1-CB 3.75Å; F130-H148 HydrophobicContact CE1-CB 3.83Å; F130-H148 AromaticContact CE1-CD2 3.99Å; F130-V150 HydrophobicContact CB-CG2 3.78Å; F130-V150 HydrophobicContact CD1-CG2 4.33Å; F130-I154 HydrophobicContact CB-CD1 4.3Å; F130-I154 HydrophobicContact CD1-CD1 3.56Å; F130-I154 HydrophobicContact CE1-CD1 3.98Å; F130-I154 HydrophobicContact CG-CD1 3.92Å; F130-L158 HydrophobicContact CD1-CD2 4.2Å; F130-L158 HydrophobicContact CD1-CG 4.23Å; F130-L158 HydrophobicContact CE1-CG 4.04Å; F130-L159 HydrophobicContact CE2-CD1 4.14Å; F130-L159 HydrophobicContact CZ-CD1 3.86Å; F130-A162 HydrophobicContact CE1-CB 3.82Å; F130-A162 HydrophobicContact CZ-CB 3.53Å
131D98.8Very high98.4Very high0 Ų044.1 Ų44.10%024%0.244CC..EExtended strand (participates in β ladder)trans-155.4145.5-175.9-163.6-69.8000108.8D20 K109 F129 E133 N136 I137 H148 L149 V150D20-D131 HydrophobicContact CB-CB 4.08Å; D20-D131 WeakPolarHBondContact CB-OD2 3.4Å; K109-D131 WeakPolarHBondContact CE-OD2 3.28Å; K109-D131 IonicContact NZ-OD2 2.74Å; K109-D131 PolarHBondContact NZ-OD2 3.01Å; F129-D131 HydrophobicContact CD1-CB 4.42Å; F129-D131 HydrophobicContact CE1-CB 3.72Å; F129-D131 HydrophobicContact CE2-CB 4.03Å; F129-D131 HydrophobicContact CZ-CB 3.51Å; F129-D131 WeakPolarHBondContact CZ-OD2 3.29Å; D131-E133 WeakPolarHBondContact OD1-CA 3.36Å; D131-E133 WeakPolarHBondContact OD1-CB 3.48Å; D131-E133 PolarHBondContact OD1-N 3.18Å; D131-N136 HydrophobicContact CB-CB 4.36Å; D131-N136 VanDerWaalsContact CG-ND2 3.35Å; D131-N136 WeakPolarHBondContact OD1-CB 3.25Å; D131-N136 PolarHBondContact OD1-ND2 3.03Å; D131-N136 WeakPolarHBondContact OD2-CB 3.35Å; D131-N136 PolarHBondContact OD2-ND2 3.43Å; D131-I137 HydrophobicContact CB-CD1 3.8Å; D131-I137 HydrophobicContact CB-CG1 4.33Å; D131-H148 PolarHBondContact N-O 3.39Å; D131-L149 CarbonylContact O-C 3.46Å; D131-L149 WeakPolarHBondContact O-CA 3.2Å; D131-V150 PolarHBondContact O-N 3.38Å
132D98.6Very high98.3Very high51 Ų5147.5 Ų47.527%0.27324%0.242SC..SBendtrans-81.5-21178.972.1-58000112.9F23 T24 L149 V150F23-D132 HydrophobicContact CB-CB 4.09Å; F23-D132 WeakPolarHBondContact CB-OD2 3.4Å; T24-D132 PolarHBondContact OG1-N 2.99Å; D132-L149 WeakPolarHBondContact O-CD1 3.32Å; D132-V150 WeakPolarHBondContact CA-O 3.46Å; D132-V150 WeakPolarHBondContact CB-O 3.27Å
133E97.9Very high98.3Very high93 Ų9349 Ų4944%0.43525%0.25SC..  trans-94114.6-173.7178.356.6-112.800111D131 R135 N136 I137D131-E133 WeakPolarHBondContact OD1-CA 3.36Å; D131-E133 WeakPolarHBondContact OD1-CB 3.48Å; D131-E133 PolarHBondContact OD1-N 3.18Å; E133-R135 HydrophobicContact CG-CB 4.04Å; E133-R135 PolarHBondContact O-N 3.31Å; E133-R135 VanDerWaalsContact O-N 3.09Å; E133-R135 PolarHBondContact OE1-N 2.96Å; E133-N136 HydrophobicContact CB-CB 4.41Å; E133-N136 WeakPolarHBondContact O-CB 3.38Å; E133-N136 PolarHBondContact O-N 3.46Å; E133-I137 PolarHBondContact O-N 3.32Å
134T98Very high98.2Very high85 Ų8546.7 Ų46.752%0.52125%0.249SC..Hα-helixtrans-56-33.2-178.3-65.50000112.3N136 I137 H138T134-N136 PolarHBondContact O-N 2.99Å; T134-I137 PolarHBondContact O-N 3.37Å; T134-H138 WeakPolarHBondContact O-CB 3.39Å; T134-H138 PolarHBondContact O-N 3.34Å
135R97.9Very high98.2Very high152 Ų15244.7 Ų44.757%0.57424%0.242SC*.Hα-helixtrans-59.8-45.1175177.3-176.9173.6172.62.4112.1E133 H138 D139E133-R135 HydrophobicContact CG-CB 4.04Å; E133-R135 PolarHBondContact O-N 3.31Å; E133-R135 VanDerWaalsContact O-N 3.09Å; E133-R135 PolarHBondContact OE1-N 2.96Å; R135-H138 PolarHBondContact O-N 3.31Å; R135-D139 IonicContact NE-OD2 3.96Å; R135-D139 WeakPolarHBondContact O-CB 3.34Å; R135-D139 PolarHBondContact O-N 2.94Å
136N98.3Very high98.3Very high9 Ų942.3 Ų42.35%0.04822%0.22CC..Hα-helixtrans-65.8-42.7-180-69.3-22.1000110.4R79 K109 F129 D131 E133 T134 H138 D139 I140R79-N136 PolarHBondContact NH1-OD1 3.04Å; K109-N136 WeakPolarHBondContact CE-ND2 3.44Å; K109-N136 HydrophobicContact CG-CB 3.84Å; K109-N136 WeakPolarHBondContact CG-OD1 3.38Å; F129-N136 HydrophobicContact CE1-CB 4.3Å; D131-N136 HydrophobicContact CB-CB 4.36Å; D131-N136 VanDerWaalsContact CG-ND2 3.35Å; D131-N136 WeakPolarHBondContact OD1-CB 3.25Å; D131-N136 PolarHBondContact OD1-ND2 3.03Å; D131-N136 WeakPolarHBondContact OD2-CB 3.35Å; D131-N136 PolarHBondContact OD2-ND2 3.43Å; E133-N136 HydrophobicContact CB-CB 4.41Å; E133-N136 WeakPolarHBondContact O-CB 3.38Å; E133-N136 PolarHBondContact O-N 3.46Å; T134-N136 PolarHBondContact O-N 2.99Å; N136-H138 PolarHBondContact O-N 3.2Å; N136-D139 PolarHBondContact O-N 3.14Å; N136-I140 WeakPolarHBondContact O-CB 3.27Å; N136-I140 WeakPolarHBondContact O-CG1 3.49Å; N136-I140 PolarHBondContact O-N 3.01Å
137I98.5Very high98.3Very high26 Ų2642.1 Ų42.113%0.13322%0.22CC..Hα-helixtrans-56.6-50.6174.4-63.6-61.5000111.2F129 D131 E133 T134 S141 C147 H148 L149F129-I137 HydrophobicContact CD1-CD1 4.35Å; D131-I137 HydrophobicContact CB-CD1 3.8Å; D131-I137 HydrophobicContact CB-CG1 4.33Å; E133-I137 PolarHBondContact O-N 3.32Å; T134-I137 PolarHBondContact O-N 3.37Å; I137-S141 VanDerWaalsContact O-CB 3.3Å; I137-S141 WeakPolarHBondContact O-CB 3.19Å; I137-S141 PolarHBondContact O-N 3.22Å; I137-S141 PolarHBondContact O-OG 2.97Å; I137-C147 HydrophobicContact CB-CB 4.49Å; I137-C147 HydrophobicContact CD1-CB 3.89Å; I137-C147 HydrophobicContact CG2-CB 3.83Å; I137-H148 VanDerWaalsContact CD1-O 3.32Å; I137-H148 WeakPolarHBondContact CD1-O 3.42Å; I137-L149 HydrophobicContact CG1-CB 4.47Å; I137-L149 HydrophobicContact CG1-CD1 4.05Å
138H98.2Very high98.3Very high107 Ų10743.2 Ų43.250%0.49523%0.225SC..Hα-helixtrans-60.7-47.8178.5174-103.6000112.1T134 R135 N136 I140 S141 K142T134-H138 WeakPolarHBondContact O-CB 3.39Å; T134-H138 PolarHBondContact O-N 3.34Å; R135-H138 PolarHBondContact O-N 3.31Å; N136-H138 PolarHBondContact O-N 3.2Å; H138-I140 PolarHBondContact O-N 3.05Å; H138-S141 PolarHBondContact O-OG 2.96Å; H138-K142 WeakPolarHBondContact CE1-CE 3.17Å; H138-K142 PolarHBondContact CE1-NZ 3.24Å; H138-K142 PolarHBondContact ND1-NZ 3.03Å
139D98.2Very high98.3Very high42 Ų4246.1 Ų46.123%0.22524%0.24CC..Hα-helixtrans-67-35.7-176.8-74.4-19.7000113.3R135 N136 K142R135-D139 IonicContact NE-OD2 3.96Å; R135-D139 WeakPolarHBondContact O-CB 3.34Å; R135-D139 PolarHBondContact O-N 2.94Å; N136-D139 PolarHBondContact O-N 3.14Å; D139-K142 IonicContact OD1-NZ 2.94Å; D139-K142 PolarHBondContact OD1-NZ 3.07Å
140I98.6Very high98.3Very high0 Ų046.1 Ų46.10%024%0.241CC..Hα-helixtrans-80.2-32.9179.4-64.4-52.9000112.7K109 F113 F129 N136 H138 K142 L143 V145K109-I140 VanDerWaalsContact C-CD1 3.41Å; K109-I140 HydrophobicContact CB-CD1 3.55Å; K109-I140 HydrophobicContact CB-CG1 3.6Å; K109-I140 WeakPolarHBondContact O-CD1 3.34Å; F113-I140 HydrophobicContact CB-CD1 4.1Å; F113-I140 HydrophobicContact CD1-CG2 4.07Å; F113-I140 HydrophobicContact CD2-CD1 3.48Å; F113-I140 VanDerWaalsContact CD2-CD1 3.48Å; F113-I140 HydrophobicContact CD2-CG1 3.91Å; F113-I140 HydrophobicContact CD2-CG2 4.07Å; F113-I140 HydrophobicContact CE1-CG2 3.92Å; F113-I140 HydrophobicContact CE2-CD1 4.11Å; F113-I140 HydrophobicContact CE2-CG1 4.01Å; F113-I140 HydrophobicContact CE2-CG2 3.91Å; F113-I140 HydrophobicContact CG-CD1 3.86Å; F113-I140 HydrophobicContact CG-CG2 4.14Å; F113-I140 HydrophobicContact CZ-CG2 3.83Å; F129-I140 HydrophobicContact CB-CG2 4.41Å; F129-I140 HydrophobicContact CD1-CB 3.86Å; F129-I140 HydrophobicContact CD1-CG1 4.01Å; F129-I140 HydrophobicContact CD1-CG2 3.77Å; F129-I140 HydrophobicContact CE1-CB 4.09Å; F129-I140 HydrophobicContact CE1-CG1 3.76Å; F129-I140 HydrophobicContact CE1-CG2 4.39Å; F129-I140 HydrophobicContact CG-CG2 4.35Å; N136-I140 WeakPolarHBondContact O-CB 3.27Å; N136-I140 WeakPolarHBondContact O-CG1 3.49Å; N136-I140 PolarHBondContact O-N 3.01Å; H138-I140 PolarHBondContact O-N 3.05Å; I140-K142 PolarHBondContact O-N 2.97Å; I140-K142 VanDerWaalsContact O-N 3.12Å; I140-L143 HydrophobicContact CD1-CD1 4.1Å; I140-L143 WeakPolarHBondContact O-CB 3.31Å; I140-L143 PolarHBondContact O-N 3.35Å; I140-V145 HydrophobicContact CG2-CB 3.66Å; I140-V145 HydrophobicContact CG2-CG1 3.83Å; I140-V145 HydrophobicContact CG2-CG2 3.83Å
141S97.9Very high98.2Very high56 Ų5653.2 Ų53.239%0.39227%0.274SS..Hα-helixtrans-56.7-30.7176.570.10000113.1I137 H138 L143 G144 C147I137-S141 VanDerWaalsContact O-CB 3.3Å; I137-S141 WeakPolarHBondContact O-CB 3.19Å; I137-S141 PolarHBondContact O-N 3.22Å; I137-S141 PolarHBondContact O-OG 2.97Å; H138-S141 PolarHBondContact O-OG 2.96Å; S141-L143 PolarHBondContact O-N 3.46Å; S141-G144 PolarHBondContact O-N 3.09Å; S141-G144 VanDerWaalsContact O-N 3.07Å; S141-C147 PolarHBondContact N-SG 3.1Å
142K97.9Very high98.1Very high131 Ų13160.6 Ų60.657%0.5731%0.308SS*.THydrogen-bonded Turntrans-63.5-20.5176.6-64.4167.2-172.7162.50113.8H138 D139 I140 G144H138-K142 WeakPolarHBondContact CE1-CE 3.17Å; H138-K142 PolarHBondContact CE1-NZ 3.24Å; H138-K142 PolarHBondContact ND1-NZ 3.03Å; D139-K142 IonicContact OD1-NZ 2.94Å; D139-K142 PolarHBondContact OD1-NZ 3.07Å; I140-K142 PolarHBondContact O-N 2.97Å; I140-K142 VanDerWaalsContact O-N 3.12Å; K142-G144 VanDerWaalsContact C-N 3.29Å
143L97.8Very high98.1Very high48 Ų4858.4 Ų58.425%0.25130%0.297SS..THydrogen-bonded Turntrans-82.4-7177.1-59179.9000112.7T110 F113 Y124 I140 S141 V145T110-L143 HydrophobicContact CG2-CD1 4.37Å; T110-L143 HydrophobicContact CG2-CD2 4.44Å; F113-L143 HydrophobicContact CB-CD1 3.83Å; Y124-L143 WeakPolarHBondContact CB-O 3.47Å; Y124-L143 HydrophobicContact CD1-CB 4.18Å; Y124-L143 HydrophobicContact CD1-CD1 4.34Å; Y124-L143 HydrophobicContact CD2-CB 4.09Å; Y124-L143 WeakPolarHBondContact CD2-O 3.46Å; Y124-L143 HydrophobicContact CE1-CD1 4.03Å; Y124-L143 HydrophobicContact CE2-CB 4.48Å; Y124-L143 HydrophobicContact CG-CB 3.95Å; I140-L143 HydrophobicContact CD1-CD1 4.1Å; I140-L143 WeakPolarHBondContact O-CB 3.31Å; I140-L143 PolarHBondContact O-N 3.35Å; S141-L143 PolarHBondContact O-N 3.46Å; L143-V145 HydrophobicContact CB-CG2 4.29Å
144G97.5Very high98.1Very high47 Ų4754 Ų5449%0.48528%0.277SS..THydrogen-bonded Turntrans90.25-17300000114.2S141 K142S141-G144 PolarHBondContact O-N 3.09Å; S141-G144 VanDerWaalsContact O-N 3.07Å; K142-G144 VanDerWaalsContact C-N 3.29Å
145V98.5Very high98.1Very high6 Ų652.4 Ų52.44%0.03627%0.267CS..  trans-72.2137.7171.9178.50000109.7F113 Y124 M127 F129 I140 L143 C147F113-V145 HydrophobicContact CD1-CG2 3.76Å; F113-V145 HydrophobicContact CE1-CB 4.44Å; F113-V145 HydrophobicContact CE1-CG1 3.88Å; F113-V145 HydrophobicContact CE1-CG2 3.81Å; F113-V145 HydrophobicContact CZ-CG1 4.44Å; Y124-V145 HydrophobicContact CD1-CG2 3.95Å; Y124-V145 HydrophobicContact CG-CG2 4.26Å; Y124-V145 WeakPolarHBondContact O-CA 3.46Å; M127-V145 HydrophobicContact CB-CG1 3.99Å; M127-V145 HydrophobicContact CB-CG2 4.21Å; M127-V145 HydrophobicContact SD-CG2 4.41Å; F129-V145 HydrophobicContact CB-CG1 3.78Å; I140-V145 HydrophobicContact CG2-CB 3.66Å; I140-V145 HydrophobicContact CG2-CG1 3.83Å; I140-V145 HydrophobicContact CG2-CG2 3.83Å; L143-V145 HydrophobicContact CB-CG2 4.29Å; V145-C147 PolarHBondContact O-N 3.29Å; V145-C147 PolarHBondContact O-SG 2.97Å
146Q98.4Very high98.1Very high12 Ų1247.5 Ų47.56%0.05625%0.252CS..EExtended strand (participates in β ladder)trans-82.5106.7172.8-178.6-167.2-37.900110.1M127 L128 F129 H148 A162 F166M127-Q146 PolarHBondContact O-N 3.19Å; L128-Q146 WeakPolarHBondContact CA-O 3.36Å; L128-Q146 HydrophobicContact CD2-CB 3.68Å; L128-Q146 HydrophobicContact CD2-CG 3.88Å; F129-Q146 PolarHBondContact N-O 3.21Å; F129-Q146 VanDerWaalsContact N-O 3.07Å; Q146-H148 PolarHBondContact NE2-CE1 3.37Å; Q146-H148 VanDerWaalsContact NE2-CE1 3.25Å; Q146-H148 PolarHBondContact NE2-NE2 3.11Å; Q146-A162 PolarHBondContact NE2-O 2.97Å; Q146-F166 VanDerWaalsContact OE1-CB 3.28Å
147C98.7Very high98.1Very high19 Ų1952.6 Ų52.613%0.12828%0.279CS..EExtended strand (participates in β ladder)trans-99.4147.9-176.2-52.60000113F129 I137 S141 V145F129-C147 CarbonylContact O-C 3.57Å; F129-C147 WeakPolarHBondContact O-CA 3.25Å; I137-C147 HydrophobicContact CB-CB 4.49Å; I137-C147 HydrophobicContact CD1-CB 3.89Å; I137-C147 HydrophobicContact CG2-CB 3.83Å; S141-C147 PolarHBondContact N-SG 3.1Å; V145-C147 PolarHBondContact O-N 3.29Å; V145-C147 PolarHBondContact O-SG 2.97Å
148H98.7Very high98Very high24 Ų2453.4 Ų53.411%0.11128%0.283CS..EExtended strand (participates in β ladder)trans-135.2125.8176.5-60.1-90.1000110.7F129 F130 D131 I137 Q146 L158 A162F129-H148 PolarHBondContact O-N 3.45Å; F130-H148 WeakPolarHBondContact CA-O 3.37Å; F130-H148 HydrophobicContact CD1-CB 3.75Å; F130-H148 HydrophobicContact CE1-CB 3.83Å; F130-H148 AromaticContact CE1-CD2 3.99Å; D131-H148 PolarHBondContact N-O 3.39Å; I137-H148 VanDerWaalsContact CD1-O 3.32Å; I137-H148 WeakPolarHBondContact CD1-O 3.42Å; Q146-H148 PolarHBondContact NE2-CE1 3.37Å; Q146-H148 VanDerWaalsContact NE2-CE1 3.25Å; Q146-H148 PolarHBondContact NE2-NE2 3.11Å; H148-L158 HydrophobicContact CB-CD1 4.26Å; H148-A162 WeakPolarHBondContact CE1-CA 3.25Å; H148-A162 VanDerWaalsContact CE1-CB 3.4Å; H148-A162 WeakPolarHBondContact CE1-CB 3.5Å; H148-A162 WeakPolarHBondContact NE2-CA 3.3Å; H148-A162 WeakPolarHBondContact NE2-CB 3.39Å
149L98.7Very high98.1Very high60 Ų6048.3 Ų48.331%0.31426%0.26SS..EExtended strand (participates in β ladder)trans-69.8136.1175.7-17469.2000110.3D131 D132 I137 E151D131-L149 CarbonylContact O-C 3.46Å; D131-L149 WeakPolarHBondContact O-CA 3.2Å; D132-L149 WeakPolarHBondContact O-CD1 3.32Å; I137-L149 HydrophobicContact CG1-CB 4.47Å; I137-L149 HydrophobicContact CG1-CD1 4.05Å; L149-E151 HydrophobicContact CD2-CG 4.13Å; L149-E151 HydrophobicContact CG-CG 4.32Å
150V98.7Very high98Very high1 Ų150.5 Ų50.51%0.00627%0.267CS..  trans-109.9101178-179.80000109.4T24 F130 D131 D132 G153 L158T24-V150 HydrophobicContact CG2-CG1 4.47Å; T24-V150 HydrophobicContact CG2-CG2 4.23Å; F130-V150 HydrophobicContact CB-CG2 3.78Å; F130-V150 HydrophobicContact CD1-CG2 4.33Å; D131-V150 PolarHBondContact O-N 3.38Å; D132-V150 WeakPolarHBondContact CA-O 3.46Å; D132-V150 WeakPolarHBondContact CB-O 3.27Å; V150-G153 VanDerWaalsContact CG1-CA 3.44Å; V150-G153 WeakPolarHBondContact CG1-O 3.21Å; V150-L158 HydrophobicContact CG2-CD2 3.88Å
151E97.3Very high98Very high148 Ų14854.5 Ų54.569%0.69229%0.289SS*.SBendtrans-81.9-35.7-174.3-62.3179.9147.200113.2L149L149-E151 HydrophobicContact CD2-CG 4.13Å; L149-E151 HydrophobicContact CG-CG 4.32Å
152H95.8Very high98Very high156 Ų15651.9 Ų51.972%0.72227%0.27SS*.SBendtrans-138.238.2-171.1-59.8-39.9000112.4Y56Y56-H152 WeakPolarHBondContact CE1-O 3.45Å
153G98.5Very high98.1Very high5 Ų545.6 Ų45.65%0.05224%0.243CC..SBendtrans82.6157.2-17400000114.3Y56 V150Y56-G153 VanDerWaalsContact CZ-CA 3.49Å; V150-G153 VanDerWaalsContact CG1-CA 3.44Å; V150-G153 WeakPolarHBondContact CG1-O 3.21Å
154I98.6Very high98Very high1 Ų147.2 Ų47.21%0.00525%0.248CC..  trans-65.4138-178.4-170.363.4000111.4F19 T24 L25 A59 I62 F130 L158F19-I154 HydrophobicContact CD1-CD1 4.4Å; F19-I154 HydrophobicContact CD1-CG1 4.27Å; F19-I154 HydrophobicContact CE1-CD1 3.73Å; F19-I154 HydrophobicContact CE1-CG1 3.67Å; T24-I154 PolarHBondContact O-N 3.24Å; L25-I154 HydrophobicContact CD2-CG2 3.87Å; A59-I154 HydrophobicContact CB-CG2 3.87Å; I62-I154 HydrophobicContact CD1-CG1 3.71Å; I62-I154 HydrophobicContact CD1-CG2 4.39Å; F130-I154 HydrophobicContact CB-CD1 4.3Å; F130-I154 HydrophobicContact CD1-CD1 3.56Å; F130-I154 HydrophobicContact CE1-CD1 3.98Å; F130-I154 HydrophobicContact CG-CD1 3.92Å; I154-L158 HydrophobicContact CD1-CD2 4.13Å; I154-L158 HydrophobicContact CD1-CG 4.44Å
155T98.1Very high98Very high51 Ų5149.7 Ų49.731%0.31325%0.245SC..  trans-129.5156.2176.366.60000111.7D58 N157 L158 L159D58-T155 WeakPolarHBondContact OD2-CA 3.39Å; T155-N157 PolarHBondContact O-N 2.94Å; T155-L158 PolarHBondContact O-N 3.1Å; T155-L158 WeakPolarHBondContact OG1-CB 3.5Å; T155-L158 PolarHBondContact OG1-N 3.05Å; T155-L158 VanDerWaalsContact OG1-N 3.13Å; T155-L159 PolarHBondContact O-N 2.68Å
156L97.1Very high98Very high49 Ų4949.5 Ų49.526%0.25724%0.244SC..Hα-helixtrans-60.9-33.9174.1-80.6168.1000111.7F6 D58 V61 I62 M65 K160F6-L156 HydrophobicContact CE2-CD2 4.21Å; F6-L156 HydrophobicContact CZ-CD2 4.37Å; D58-L156 HydrophobicContact CB-CG 4.31Å; D58-L156 PolarHBondContact OD2-N 2.78Å; V61-L156 HydrophobicContact CG1-CD1 4.29Å; I62-L156 HydrophobicContact CD1-CD2 4.29Å; I62-L156 HydrophobicContact CD1-CG 4.33Å; I62-L156 HydrophobicContact CG1-CD2 3.71Å; I62-L156 HydrophobicContact CG1-CG 4.15Å; M65-L156 HydrophobicContact CE-CD2 4.26Å; L156-K160 VanDerWaalsContact O-CB 3.23Å; L156-K160 WeakPolarHBondContact O-CB 3.29Å; L156-K160 PolarHBondContact O-N 3.05Å
157N97.4Very high97.8Very high116 Ų11651 Ų5162%0.6225%0.251SS*.Hα-helixtrans-65.8-45.7176.3-75.8-23000111.5T155 L159 K160 D161T155-N157 PolarHBondContact O-N 2.94Å; N157-L159 PolarHBondContact O-N 3.02Å; N157-K160 WeakPolarHBondContact O-CB 3.48Å; N157-K160 PolarHBondContact O-N 2.91Å; N157-D161 PolarHBondContact O-N 3.45Å
158L98.4Very high97.6Very high42 Ų4255.9 Ų55.922%0.2227%0.272CS..Hα-helixtrans-62.6-43.5177.3-176.957.2000111.3F130 H148 V150 I154 T155 K160 D161 A162F130-L158 HydrophobicContact CD1-CD2 4.2Å; F130-L158 HydrophobicContact CD1-CG 4.23Å; F130-L158 HydrophobicContact CE1-CG 4.04Å; H148-L158 HydrophobicContact CB-CD1 4.26Å; V150-L158 HydrophobicContact CG2-CD2 3.88Å; I154-L158 HydrophobicContact CD1-CD2 4.13Å; I154-L158 HydrophobicContact CD1-CG 4.44Å; T155-L158 PolarHBondContact O-N 3.1Å; T155-L158 WeakPolarHBondContact OG1-CB 3.5Å; T155-L158 PolarHBondContact OG1-N 3.05Å; T155-L158 VanDerWaalsContact OG1-N 3.13Å; L158-K160 PolarHBondContact O-N 3.46Å; L158-D161 PolarHBondContact O-N 3.45Å; L158-A162 WeakPolarHBondContact O-CB 3.42Å; L158-A162 PolarHBondContact O-N 2.74Å
159L98.5Very high97Very high0 Ų058.5 Ų58.50%028%0.284CS..Hα-helixtrans-60.8-43.9173.4177.462000111.8F6 I17 I62 M65 F130 T155 N157 D161 A162 L163F6-L159 HydrophobicContact CE1-CD2 3.89Å; F6-L159 HydrophobicContact CE1-CG 4.07Å; F6-L159 HydrophobicContact CZ-CD2 4.32Å; F6-L159 HydrophobicContact CZ-CG 4.3Å; I17-L159 HydrophobicContact CD1-CD1 4.21Å; I62-L159 HydrophobicContact CD1-CB 4.48Å; I62-L159 HydrophobicContact CD1-CD2 4.4Å; I62-L159 HydrophobicContact CG1-CD2 4.05Å; I62-L159 HydrophobicContact CG2-CD2 3.85Å; M65-L159 HydrophobicContact CE-CD2 3.46Å; M65-L159 VanDerWaalsContact CE-CD2 3.46Å; F130-L159 HydrophobicContact CE2-CD1 4.14Å; F130-L159 HydrophobicContact CZ-CD1 3.86Å; T155-L159 PolarHBondContact O-N 2.68Å; N157-L159 PolarHBondContact O-N 3.02Å; L159-D161 PolarHBondContact O-N 3.22Å; L159-A162 WeakPolarHBondContact O-CB 3.3Å; L159-A162 PolarHBondContact O-N 3.28Å; L159-L163 HydrophobicContact CD1-CD1 4.07Å; L159-L163 HydrophobicContact CD1-CG 4.12Å; L159-L163 HydrophobicContact CG-CD1 3.97Å; L159-L163 HydrophobicContact CG-CG 4.44Å; L159-L163 VanDerWaalsContact O-CG 3.28Å; L159-L163 WeakPolarHBondContact O-CG 3.27Å; L159-L163 PolarHBondContact O-N 3.15Å
160K97.8Very high95.7Very high89 Ų8955.7 Ų55.739%0.38727%0.27SS..Hα-helixtrans-59.6-46.6178.8-174.3-178.2-175.1172.70111.2F6 F10 L156 N157 L158 A162 L163 K164F6-K160 HydrophobicContact CE2-CB 4.04Å; F6-K160 HydrophobicContact CE2-CG 4.37Å; F6-K160 HydrophobicContact CZ-CB 3.76Å; F6-K160 HydrophobicContact CZ-CG 4.36Å; F10-K160 HydrophobicContact CZ-CG 4.03Å; L156-K160 VanDerWaalsContact O-CB 3.23Å; L156-K160 WeakPolarHBondContact O-CB 3.29Å; L156-K160 PolarHBondContact O-N 3.05Å; N157-K160 WeakPolarHBondContact O-CB 3.48Å; N157-K160 PolarHBondContact O-N 2.91Å; L158-K160 PolarHBondContact O-N 3.46Å; K160-A162 VanDerWaalsContact C-N 3.33Å; K160-L163 PolarHBondContact O-N 2.84Å; K160-K164 WeakPolarHBondContact O-CG 3.45Å; K160-K164 PolarHBondContact O-N 3.44Å
161D98.1Very high94.1Very high84 Ų8462 Ų6245%0.44929%0.293SS..Hα-helixtrans-69.6-34.5-179.5-68.9-22.2000111.7N157 L158 L159 K164 K165N157-D161 PolarHBondContact O-N 3.45Å; L158-D161 PolarHBondContact O-N 3.45Å; L159-D161 PolarHBondContact O-N 3.22Å; D161-K164 PolarHBondContact O-N 3.39Å; D161-K164 IonicContact OD1-NZ 2.73Å; D161-K164 PolarHBondContact OD1-NZ 2.88Å; D161-K165 WeakPolarHBondContact O-CB 3.41Å; D161-K165 PolarHBondContact O-N 3.3Å
162A98.5Very high92.4Very high0 Ų059.8 Ų59.80%029%0.285CS..Hα-helixtrans-59.7-47.9170.300000112.9L128 F130 Q146 H148 L158 L159 K160 K165 F166L128-A162 HydrophobicContact CD1-CB 4.04Å; F130-A162 HydrophobicContact CE1-CB 3.82Å; F130-A162 HydrophobicContact CZ-CB 3.53Å; Q146-A162 PolarHBondContact NE2-O 2.97Å; H148-A162 WeakPolarHBondContact CE1-CA 3.25Å; H148-A162 VanDerWaalsContact CE1-CB 3.4Å; H148-A162 WeakPolarHBondContact CE1-CB 3.5Å; H148-A162 WeakPolarHBondContact NE2-CA 3.3Å; H148-A162 WeakPolarHBondContact NE2-CB 3.39Å; L158-A162 WeakPolarHBondContact O-CB 3.42Å; L158-A162 PolarHBondContact O-N 2.74Å; L159-A162 WeakPolarHBondContact O-CB 3.3Å; L159-A162 PolarHBondContact O-N 3.28Å; K160-A162 VanDerWaalsContact C-N 3.33Å; A162-K165 PolarHBondContact O-N 3.3Å; A162-F166 WeakPolarHBondContact O-CB 3.5Å; A162-F166 PolarHBondContact O-N 3.24Å
163L97.9Very high90.7Very high0 Ų058 Ų580%028%0.277CS..Hα-helixtrans-66.4-37.8178.3-67.1169.9000112.2F6 L7 F10 L13 P14 L128 L159 K160 F166 Q167F6-L163 HydrophobicContact CE1-CD1 3.7Å; F6-L163 HydrophobicContact CZ-CD1 4.49Å; L7-L163 HydrophobicContact CD2-CD1 3.84Å; F10-L163 HydrophobicContact CD1-CB 3.7Å; F10-L163 HydrophobicContact CD2-CB 4.14Å; F10-L163 HydrophobicContact CD2-CD1 3.98Å; F10-L163 HydrophobicContact CE1-CB 3.43Å; F10-L163 VanDerWaalsContact CE1-CB 3.43Å; F10-L163 HydrophobicContact CE2-CB 3.91Å; F10-L163 HydrophobicContact CE2-CD1 3.64Å; F10-L163 HydrophobicContact CE2-CG 4.44Å; F10-L163 HydrophobicContact CG-CB 4.04Å; F10-L163 HydrophobicContact CZ-CB 3.54Å; F10-L163 HydrophobicContact CZ-CD1 4.01Å; F10-L163 HydrophobicContact CZ-CG 4.44Å; L13-L163 HydrophobicContact CD2-CD2 3.95Å; P14-L163 HydrophobicContact CG-CD2 4.01Å; L128-L163 HydrophobicContact CD1-CD2 3.98Å; L159-L163 HydrophobicContact CD1-CD1 4.07Å; L159-L163 HydrophobicContact CD1-CG 4.12Å; L159-L163 HydrophobicContact CG-CD1 3.97Å; L159-L163 HydrophobicContact CG-CG 4.44Å; L159-L163 VanDerWaalsContact O-CG 3.28Å; L159-L163 WeakPolarHBondContact O-CG 3.27Å; L159-L163 PolarHBondContact O-N 3.15Å; K160-L163 PolarHBondContact O-N 2.84Å; L163-F166 PolarHBondContact O-N 2.96Å; L163-Q167 WeakPolarHBondContact O-CB 3.29Å; L163-Q167 PolarHBondContact O-N 2.75Å
164K97.4Very high88.9Confident82 Ų8264.2 Ų64.236%0.35731%0.305SS..Hα-helixtrans-59.7-47.7172.7-73.5177.6-165.9150.10111.4F10 K160 D161 F166 Q167 Q168F10-K164 HydrophobicContact CE1-CB 4.45Å; F10-K164 HydrophobicContact CE1-CG 3.81Å; K160-K164 WeakPolarHBondContact O-CG 3.45Å; K160-K164 PolarHBondContact O-N 3.44Å; D161-K164 PolarHBondContact O-N 3.39Å; D161-K164 IonicContact OD1-NZ 2.73Å; D161-K164 PolarHBondContact OD1-NZ 2.88Å; K164-F166 VanDerWaalsContact C-N 3.32Å; K164-F166 PolarHBondContact O-N 3.44Å; K164-Q167 PolarHBondContact O-N 3.2Å; K164-Q168 WeakPolarHBondContact O-CG 3.45Å; K164-Q168 PolarHBondContact O-N 2.74Å
165K97.7Very high86.8Confident98 Ų9872.7 Ų72.743%0.42634%0.338SS..Hα-helixtrans-63.2-40.1179-179.4176.8-179.6-177.50111.2D161 A162 Q168 Q169D161-K165 WeakPolarHBondContact O-CB 3.41Å; D161-K165 PolarHBondContact O-N 3.3Å; A162-K165 PolarHBondContact O-N 3.3Å; K165-Q168 PolarHBondContact O-N 2.95Å; K165-Q169 WeakPolarHBondContact O-CG 3.36Å; K165-Q169 PolarHBondContact O-N 3.48Å
166F97.2Very high85.2Confident3 Ų376.7 Ų76.71%0.01336%0.357CS..Hα-helixtrans-61.8-45.5176.6-169.6-93.3000111.9R12 L13 P14 A125 L128 Q146 A162 L163 K164 Q168 Q169 G170R12-F166 HydrophobicContact CG-CD1 4.09Å; R12-F166 HydrophobicContact CG-CE1 3.82Å; L13-F166 WeakPolarHBondContact O-CE1 3.35Å; P14-F166 HydrophobicContact CB-CD1 4.49Å; P14-F166 HydrophobicContact CB-CD2 4.37Å; P14-F166 HydrophobicContact CB-CE1 4.17Å; P14-F166 HydrophobicContact CB-CE2 4.03Å; P14-F166 HydrophobicContact CB-CZ 3.94Å; P14-F166 VanDerWaalsContact N-CE1 3.27Å; A125-F166 WeakPolarHBondContact O-CE2 3.41Å; L128-F166 HydrophobicContact CD2-CB 4.34Å; L128-F166 HydrophobicContact CD2-CD2 3.8Å; L128-F166 HydrophobicContact CD2-CG 4.39Å; L128-F166 HydrophobicContact CG-CD2 4.45Å; Q146-F166 VanDerWaalsContact OE1-CB 3.28Å; A162-F166 WeakPolarHBondContact O-CB 3.5Å; A162-F166 PolarHBondContact O-N 3.24Å; L163-F166 PolarHBondContact O-N 2.96Å; K164-F166 VanDerWaalsContact C-N 3.32Å; K164-F166 PolarHBondContact O-N 3.44Å; F166-Q168 VanDerWaalsContact C-N 3.31Å; F166-Q168 PolarHBondContact O-N 3Å; F166-Q169 PolarHBondContact O-N 2.93Å; F166-G170 PolarHBondContact O-N 3.47Å
167Q95.7Very high83Confident44 Ų4483.3 Ų83.321%0.20639%0.392CS..Hα-helixtrans-60.8-39.2175.8-176.9178.8-71.100112.5S11 R12 L163 K164S11-Q167 VanDerWaalsContact OG-CD 3.31Å; S11-Q167 PolarHBondContact OG-OE1 3.2Å; R12-Q167 HydrophobicContact CB-CG 4.38Å; L163-Q167 WeakPolarHBondContact O-CB 3.29Å; L163-Q167 PolarHBondContact O-N 2.75Å; K164-Q167 PolarHBondContact O-N 3.2Å
168Q93Very high82.3Confident121 Ų12181.7 Ų81.757%0.56538%0.381SS*.Hα-helixtrans-70.5-41.2179.9-71.3170.2700112.8K164 K165 F166 G170 R171 I172K164-Q168 WeakPolarHBondContact O-CG 3.45Å; K164-Q168 PolarHBondContact O-N 2.74Å; K165-Q168 PolarHBondContact O-N 2.95Å; F166-Q168 VanDerWaalsContact C-N 3.31Å; F166-Q168 PolarHBondContact O-N 3Å; Q168-G170 PolarHBondContact O-N 2.82Å; Q168-R171 PolarHBondContact O-N 3.29Å; Q168-I172 PolarHBondContact O-N 3.33Å
169Q86.3Confident81.4Confident79 Ų7983.7 Ų83.737%0.36939%0.389SS..Hα-helixtrans-59.9-39.2177-74178.4-10.200111.5K165 F166 R171 I172 H173K165-Q169 WeakPolarHBondContact O-CG 3.36Å; K165-Q169 PolarHBondContact O-N 3.48Å; F166-Q169 PolarHBondContact O-N 2.93Å; Q169-R171 VanDerWaalsContact C-N 3.32Å; Q169-R171 PolarHBondContact O-N 3.18Å; Q169-I172 PolarHBondContact O-N 3Å; Q169-H173 PolarHBondContact O-CD2 3.01Å; Q169-H173 VanDerWaalsContact O-CD2 3.25Å; Q169-H173 PolarHBondContact O-N 3.17Å
170G72.5Confident80.5Confident1 Ų188.4 Ų88.41%0.0141%0.411CS..Hα-helixtrans-61-37.6177.100000114.8F166 Q168 I172 H173 E174F166-G170 PolarHBondContact O-N 3.47Å; Q168-G170 PolarHBondContact O-N 2.82Å; G170-I172 VanDerWaalsContact C-N 3.35Å; G170-I172 PolarHBondContact O-N 2.95Å; G170-H173 PolarHBondContact O-N 2.92Å; G170-E174 PolarHBondContact O-N 2.9Å
171R64.1Low79.5Confident132 Ų13288.4 Ų88.450%0.49841%0.412SS..Hα-helixtrans-66.5-37.2178.6-66.4176.870.1167.51.8111.8Q168 Q169 H173 E174 Y175Q168-R171 PolarHBondContact O-N 3.29Å; Q169-R171 VanDerWaalsContact C-N 3.32Å; Q169-R171 PolarHBondContact O-N 3.18Å; R171-H173 VanDerWaalsContact C-N 3.33Å; R171-H173 PolarHBondContact O-N 3.3Å; R171-E174 PolarHBondContact O-N 2.81Å; R171-Y175 WeakPolarHBondContact O-CD2 3.33Å; R171-Y175 PolarHBondContact O-N 3.1Å
172I62.3Low78.3Confident102 Ų10288.6 Ų88.652%0.52341%0.41SS..Hα-helixtrans-63.6-41.2179.3-63171.3000110.6Q168 Q169 G170 E174 Y175 L176Q168-I172 PolarHBondContact O-N 3.33Å; Q169-I172 PolarHBondContact O-N 3Å; G170-I172 VanDerWaalsContact C-N 3.35Å; G170-I172 PolarHBondContact O-N 2.95Å; I172-E174 VanDerWaalsContact C-N 3.31Å; I172-E174 PolarHBondContact O-N 3.17Å; I172-Y175 PolarHBondContact O-N 2.89Å; I172-L176 HydrophobicContact CG2-CD1 3.85Å; I172-L176 WeakPolarHBondContact O-CG 3.41Å; I172-L176 PolarHBondContact O-N 2.93Å
173H59.1Low76.9Confident120 Ų12094.5 Ų94.556%0.55644%0.438SS*.Hα-helixtrans-67.7-28.6177.1-72.1-70.5000113.5Q169 G170 R171 N177Q169-H173 PolarHBondContact O-CD2 3.01Å; Q169-H173 VanDerWaalsContact O-CD2 3.25Å; Q169-H173 PolarHBondContact O-N 3.17Å; G170-H173 PolarHBondContact O-N 2.92Å; R171-H173 VanDerWaalsContact C-N 3.33Å; R171-H173 PolarHBondContact O-N 3.3Å; H173-N177 PolarHBondContact O-ND2 3.3Å
174E60.5Low75.5Confident135 Ų135101.3 Ų101.363%0.63147%0.469SS*.Hα-helixtrans-75.1-26.7174.9-71.5172.4-171.800113.3G170 R171 I172G170-E174 PolarHBondContact O-N 2.9Å; R171-E174 PolarHBondContact O-N 2.81Å; I172-E174 VanDerWaalsContact C-N 3.31Å; I172-E174 PolarHBondContact O-N 3.17Å
175Y55.9Low73.8Confident179 Ų179102.8 Ų102.870%0.70248%0.477SS*.Hα-helixtrans-85.5-16.4176.2-75-70.4000113.9R171 I172R171-Y175 WeakPolarHBondContact O-CD2 3.33Å; R171-Y175 PolarHBondContact O-N 3.1Å; I172-Y175 PolarHBondContact O-N 2.89Å
176L63Low71.8Confident135 Ų135103.2 Ų103.271%0.70748%0.482SS*.  trans-99-4.2-178-67.6177.1000113.8I172I172-L176 HydrophobicContact CG2-CD1 3.85Å; I172-L176 WeakPolarHBondContact O-CG 3.41Å; I172-L176 PolarHBondContact O-N 2.93Å
177N51.7Low69.5Low187 Ų187112.3 Ų112.3100%152%0.524SS*.  trans-1200174.9-64.4-58.7000110.3H173H173-N177 PolarHBondContact O-ND2 3.3Å

Retrieved 177 of 177 residues in 58.2 ms (Link to these results)

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