A0A3Q0KED4_SCHMA Loading...

N-acetylglucosaminylphosphatidylinositol deacetylase

AlphaFold DB , UniProt , Accession A0A3Q0KED4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 196 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
1M88Confident96.6Very high45 Ų4526.3 Ų26.322%0.22214%0.136CC..  0-59058.1-158.7-61.200114M163 R174 Y177 M184M1-M163 HydrophobicContact CB-CE 3.99Å; M1-M163 HydrophobicContact CB-CG 4.32Å; M1-M163 HydrophobicContact CB-SD 3.47Å; M1-M163 WeakPolarHBondContact CB-SD 3.39Å; M1-M163 HydrophobicContact CG-SD 4.35Å; M1-M163 PolarHBondContact N-SD 3.18Å; M1-M163 VanDerWaalsContact N-SD 3.41Å; M1-M163 HydrophobicContact SD-CE 4.22Å; M1-R174 PolarHBondContact SD-NH1 3.26Å; M1-Y177 HydrophobicContact CB-CE1 3.83Å; M1-Y177 HydrophobicContact CE-CD1 3.26Å; M1-Y177 HydrophobicContact CE-CD2 3.71Å; M1-Y177 HydrophobicContact CE-CE1 3.12Å; M1-Y177 HydrophobicContact CE-CE2 3.56Å; M1-Y177 HydrophobicContact CE-CG 3.57Å; M1-Y177 HydrophobicContact CG-CE1 4.4Å; M1-M184 HydrophobicContact CB-SD 4.39Å
2F95.2Very high96.6Very high25 Ų2533.2 Ų33.211%0.1117%0.174CC..THydrogen-bonded Turntrans-73.7-40.6-163.8-53.6-67.4000114.6F90 V95 H101 L123 Y177 N187F2-F90 HydrophobicContact CB-CE1 3.93Å; F2-F90 HydrophobicContact CB-CZ 4.46Å; F2-F90 HydrophobicContact CD1-CE1 4.49Å; F2-F90 AromaticContact CD2-CE1 3.6Å; F2-F90 HydrophobicContact CD2-CE1 3.6Å; F2-F90 AromaticContact CD2-CZ 3.52Å; F2-F90 HydrophobicContact CD2-CZ 3.52Å; F2-F90 HydrophobicContact CE2-CE1 4.23Å; F2-F90 HydrophobicContact CE2-CZ 4.02Å; F2-F90 AromaticContact CG-CE1 3.75Å; F2-F90 HydrophobicContact CG-CE1 3.75Å; F2-F90 HydrophobicContact CG-CZ 4.15Å; F2-V95 HydrophobicContact CD1-CB 4.24Å; F2-V95 HydrophobicContact CD1-CG1 3.77Å; F2-V95 HydrophobicContact CD1-CG2 4.45Å; F2-V95 HydrophobicContact CE1-CB 4.37Å; F2-V95 HydrophobicContact CE1-CG1 3.82Å; F2-H101 AromaticContact CE2-CE1 3.76Å; F2-L123 HydrophobicContact CB-CD2 4.02Å; F2-Y177 WeakPolarHBondContact CD1-OH 3.47Å; F2-Y177 HydrophobicContact CE1-CE2 4.05Å; F2-Y177 AromaticContact CE1-CZ 3.85Å; F2-Y177 VanDerWaalsContact CE1-OH 3.27Å; F2-Y177 WeakPolarHBondContact CE1-OH 3.39Å; F2-N187 PolarHBondContact O-ND2 3.38Å; F2-N187 PolarHBondContact O-OD1 2.83Å
3F97.3Very high96.6Very high38 Ų3836.6 Ų36.617%0.16720%0.202CC..THydrogen-bonded Turntrans-101.66.8-170.7-63-85.9000113.9T6 I7 I88 F90 L123 N187F3-T6 PolarHBondContact O-N 2.96Å; F3-T6 VanDerWaalsContact O-N 3.1Å; F3-I7 HydrophobicContact CB-CD1 3.76Å; F3-I7 HydrophobicContact CB-CG1 4.16Å; F3-I7 WeakPolarHBondContact O-CD1 3.41Å; F3-I7 VanDerWaalsContact O-CG1 3.29Å; F3-I7 WeakPolarHBondContact O-CG1 3.38Å; F3-I7 PolarHBondContact O-N 3.4Å; F3-I88 HydrophobicContact CD1-CG2 4.02Å; F3-I88 HydrophobicContact CE1-CG2 3.89Å; F3-F90 AromaticContact CE2-CD1 3.98Å; F3-F90 HydrophobicContact CE2-CD1 3.98Å; F3-F90 HydrophobicContact CE2-CD2 4.35Å; F3-F90 AromaticContact CE2-CE1 3.51Å; F3-F90 HydrophobicContact CE2-CE1 3.51Å; F3-F90 AromaticContact CE2-CE2 3.92Å; F3-F90 HydrophobicContact CE2-CE2 3.92Å; F3-F90 HydrophobicContact CE2-CG 4.39Å; F3-F90 AromaticContact CE2-CZ 3.5Å; F3-F90 HydrophobicContact CE2-CZ 3.5Å; F3-F90 VanDerWaalsContact CE2-CZ 3.5Å; F3-F90 AromaticContact CZ-CD1 3.78Å; F3-F90 HydrophobicContact CZ-CD1 3.78Å; F3-F90 HydrophobicContact CZ-CD2 4.32Å; F3-F90 AromaticContact CZ-CE1 3.82Å; F3-F90 HydrophobicContact CZ-CE1 3.82Å; F3-F90 HydrophobicContact CZ-CE2 4.35Å; F3-F90 HydrophobicContact CZ-CG 4.07Å; F3-F90 HydrophobicContact CZ-CZ 4.13Å; F3-L123 HydrophobicContact CD1-CB 4.3Å; F3-L123 HydrophobicContact CD1-CD2 4.16Å; F3-L123 HydrophobicContact CE1-CB 3.53Å; F3-L123 HydrophobicContact CE1-CD2 3.86Å; F3-L123 HydrophobicContact CE1-CG 4.31Å; F3-L123 HydrophobicContact CZ-CB 4.07Å; F3-L123 HydrophobicContact CZ-CD2 4.04Å; F3-N187 WeakPolarHBondContact CA-OD1 3.3Å
4A97.2Very high96.6Very high3 Ų338.9 Ų38.93%0.02524%0.238CC..Hα-helixtrans-58-43.2-172.500000113T6 I7 L8 L45 P159A4-T6 VanDerWaalsContact C-N 3.35Å; A4-T6 PolarHBondContact O-N 2.9Å; A4-I7 PolarHBondContact O-N 3.03Å; A4-L8 WeakPolarHBondContact O-CB 3.32Å; A4-L8 WeakPolarHBondContact O-CG 3.29Å; A4-L8 PolarHBondContact O-N 3.39Å; A4-L45 HydrophobicContact CB-CD2 3.96Å; A4-P159 HydrophobicContact CB-CB 3.72Å; A4-P159 HydrophobicContact CB-CG 3.74Å
5P97.2Very high96.7Very high0 Ų046.6 Ų46.60%026%0.263CS..Hα-helixtrans-56.6-45.4173.7-24.633.2000113.2N9 S151 Y183 Y185 N187P5-N9 PolarHBondContact O-N 3.42Å; P5-N9 VanDerWaalsContact O-N 3.15Å; P5-N9 PolarHBondContact O-ND2 2.85Å; P5-S151 WeakPolarHBondContact CA-OG 3.31Å; P5-S151 WeakPolarHBondContact CG-OG 3.35Å; P5-Y183 VanDerWaalsContact CD-O 3.23Å; P5-Y183 WeakPolarHBondContact CD-O 3.31Å; P5-Y183 WeakPolarHBondContact CG-O 3.31Å; P5-Y185 VanDerWaalsContact CG-C 3.47Å; P5-N187 HydrophobicContact CB-CB 4.34Å; P5-N187 WeakPolarHBondContact CD-OD1 3.28Å
6T98Very high96.8Very high5 Ų550.4 Ų50.43%0.03128%0.282CS..Hα-helixtrans-64.9-48178.9-57.40000111.6F3 A4 L8 N9 L10 I88 N187 I189F3-T6 PolarHBondContact O-N 2.96Å; F3-T6 VanDerWaalsContact O-N 3.1Å; A4-T6 VanDerWaalsContact C-N 3.35Å; A4-T6 PolarHBondContact O-N 2.9Å; T6-L8 PolarHBondContact O-N 3.45Å; T6-N9 PolarHBondContact O-N 3.28Å; T6-L10 HydrophobicContact CG2-CD1 3.97Å; T6-L10 WeakPolarHBondContact O-CG 3.49Å; T6-L10 PolarHBondContact O-N 3.3Å; T6-I88 HydrophobicContact CG2-CD1 3.96Å; T6-N187 WeakPolarHBondContact CB-OD1 3.39Å; T6-N187 PolarHBondContact N-OD1 3.22Å; T6-N187 VanDerWaalsContact N-OD1 3.13Å; T6-N187 VanDerWaalsContact OG1-CB 3.25Å; T6-N187 WeakPolarHBondContact OG1-CB 3.29Å; T6-N187 PolarHBondContact OG1-OD1 3.09Å; T6-I189 HydrophobicContact CG2-CD1 4.32Å; T6-I189 HydrophobicContact CG2-CG1 4.05Å; T6-I189 WeakPolarHBondContact OG1-CD1 3.29Å; T6-I189 WeakPolarHBondContact OG1-CG1 3.31Å
7I98.3Very high96.9Very high24 Ų2448.6 Ų48.612%0.12327%0.272CS..Hα-helixtrans-59.4-48.8-179.2-67.2160000110.3F3 A4 N9 L10 V11 V17 L45 I47F3-I7 HydrophobicContact CB-CD1 3.76Å; F3-I7 HydrophobicContact CB-CG1 4.16Å; F3-I7 WeakPolarHBondContact O-CD1 3.41Å; F3-I7 VanDerWaalsContact O-CG1 3.29Å; F3-I7 WeakPolarHBondContact O-CG1 3.38Å; F3-I7 PolarHBondContact O-N 3.4Å; A4-I7 PolarHBondContact O-N 3.03Å; I7-N9 VanDerWaalsContact C-N 3.34Å; I7-N9 PolarHBondContact O-N 2.99Å; I7-L10 PolarHBondContact O-N 2.98Å; I7-V11 HydrophobicContact CG2-CG2 4.26Å; I7-V11 WeakPolarHBondContact O-CB 3.06Å; I7-V11 WeakPolarHBondContact O-CG2 3.09Å; I7-V11 PolarHBondContact O-N 3.33Å; I7-V17 HydrophobicContact CG1-CG1 4.3Å; I7-V17 HydrophobicContact CG2-CG1 4.21Å; I7-L45 HydrophobicContact CD1-CD1 4.23Å; I7-L45 HydrophobicContact CG2-CB 3.94Å; I7-I47 HydrophobicContact CD1-CD1 4.19Å; I7-I47 HydrophobicContact CG2-CD1 4.38Å; I7-I47 HydrophobicContact CG2-CG1 3.95Å
8L98Very high96.9Very high6 Ų647.8 Ų47.83%0.03127%0.268CS..Hα-helixtrans-64-38.1-178.1-67.6170.4000112.2A4 T6 N12 L45 P152 L155 V158 P159A4-L8 WeakPolarHBondContact O-CB 3.32Å; A4-L8 WeakPolarHBondContact O-CG 3.29Å; A4-L8 PolarHBondContact O-N 3.39Å; T6-L8 PolarHBondContact O-N 3.45Å; L8-N12 WeakPolarHBondContact O-CB 3.43Å; L8-N12 PolarHBondContact O-N 3.24Å; L8-L45 HydrophobicContact CD2-CD2 4.17Å; L8-L45 HydrophobicContact CG-CD2 4.25Å; L8-P152 HydrophobicContact CB-CG 4.42Å; L8-L155 HydrophobicContact CB-CD1 4.47Å; L8-L155 HydrophobicContact CD1-CB 4.25Å; L8-L155 HydrophobicContact CD2-CB 4.48Å; L8-L155 HydrophobicContact CD2-CD1 4.26Å; L8-V158 HydrophobicContact CD1-CB 4.13Å; L8-V158 HydrophobicContact CD1-CG1 4.49Å; L8-V158 HydrophobicContact CD2-CB 4.16Å; L8-V158 HydrophobicContact CD2-CG1 3.87Å; L8-P159 HydrophobicContact CD1-CG 3.83Å
9N98Very high97Very high43 Ų4348.2 Ų48.223%0.2327%0.269CS..Hα-helixtrans-67.4-41.8176.2-84.7-88.6000112.5P5 T6 I7 S13 I149 C150 P152P5-N9 PolarHBondContact O-N 3.42Å; P5-N9 VanDerWaalsContact O-N 3.15Å; P5-N9 PolarHBondContact O-ND2 2.85Å; T6-N9 PolarHBondContact O-N 3.28Å; I7-N9 VanDerWaalsContact C-N 3.34Å; I7-N9 PolarHBondContact O-N 2.99Å; N9-S13 VanDerWaalsContact O-CB 3.28Å; N9-S13 WeakPolarHBondContact O-CB 3.37Å; N9-S13 PolarHBondContact O-N 2.98Å; N9-S13 PolarHBondContact O-OG 3.48Å; N9-I149 HydrophobicContact CB-CG2 3.76Å; N9-I149 WeakPolarHBondContact ND2-CG2 3.48Å; N9-C150 PolarHBondContact ND2-O 2.91Å; N9-P152 WeakPolarHBondContact ND2-CD 3.49Å
10L97.8Very high97.1Very high52 Ų5247.8 Ų47.827%0.27227%0.266SS..Hα-helixtrans-63.8-49.8177.6-71.7172.3000111.3T6 I7 N12 S13 G14 Y15 V17 I88T6-L10 HydrophobicContact CG2-CD1 3.97Å; T6-L10 WeakPolarHBondContact O-CG 3.49Å; T6-L10 PolarHBondContact O-N 3.3Å; I7-L10 PolarHBondContact O-N 2.98Å; L10-N12 PolarHBondContact O-N 3.14Å; L10-S13 CarbonylContact O-C 3.52Å; L10-S13 PolarHBondContact O-N 2.72Å; L10-S13 VanDerWaalsContact O-N 3.14Å; L10-G14 PolarHBondContact O-N 3.21Å; L10-Y15 HydrophobicContact CD2-CD2 4.15Å; L10-Y15 HydrophobicContact CD2-CG 4.35Å; L10-Y15 WeakPolarHBondContact O-CB 3.16Å; L10-Y15 PolarHBondContact O-N 2.84Å; L10-V17 HydrophobicContact CB-CG2 3.52Å; L10-V17 HydrophobicContact CD1-CG2 4.12Å; L10-V17 HydrophobicContact CG-CG2 4.49Å; L10-I88 HydrophobicContact CD1-CD1 3.72Å
11V97.7Very high97.1Very high48 Ų4847.2 Ų47.229%0.29126%0.264SS..Hα-helixtrans-60.2-46.8177.7172.30000110.8I7 S13 G14 V17I7-V11 HydrophobicContact CG2-CG2 4.26Å; I7-V11 WeakPolarHBondContact O-CB 3.06Å; I7-V11 WeakPolarHBondContact O-CG2 3.09Å; I7-V11 PolarHBondContact O-N 3.33Å; V11-S13 PolarHBondContact O-N 2.8Å; V11-G14 PolarHBondContact O-N 3.49Å; V11-V17 HydrophobicContact CG2-CB 4.07Å; V11-V17 HydrophobicContact CG2-CG2 3.7Å
12N96.6Very high97.4Very high109 Ų10945.6 Ų45.658%0.58326%0.256SS*.Hα-helixtrans-66.3-21.9179.3-168.973.1000113.1L8 L10 G14 L155L8-N12 WeakPolarHBondContact O-CB 3.43Å; L8-N12 PolarHBondContact O-N 3.24Å; L10-N12 PolarHBondContact O-N 3.14Å; N12-G14 VanDerWaalsContact C-N 3.3Å; N12-L155 HydrophobicContact CB-CD1 4.44Å
13S96.6Very high97.3Very high78 Ų7845.2 Ų45.255%0.54526%0.256SS..THydrogen-bonded Turntrans-88.65.7173.9-55.10000113.1N9 L10 V11N9-S13 VanDerWaalsContact O-CB 3.28Å; N9-S13 WeakPolarHBondContact O-CB 3.37Å; N9-S13 PolarHBondContact O-N 2.98Å; N9-S13 PolarHBondContact O-OG 3.48Å; L10-S13 CarbonylContact O-C 3.52Å; L10-S13 PolarHBondContact O-N 2.72Å; L10-S13 VanDerWaalsContact O-N 3.14Å; V11-S13 PolarHBondContact O-N 2.8Å
14G96.8Very high97Very high68 Ų6844.2 Ų44.270%0.70125%0.253SS*.THydrogen-bonded Turntrans82.411.917800000114.9L10 V11 N12L10-G14 PolarHBondContact O-N 3.21Å; V11-G14 PolarHBondContact O-N 3.49Å; N12-G14 VanDerWaalsContact C-N 3.3Å
15Y97.7Very high96.7Very high155 Ų15544.4 Ų44.461%0.60826%0.256SS*.  trans-82.3139.5173.2-67.2-87000111.1L10 V17L10-Y15 HydrophobicContact CD2-CD2 4.15Å; L10-Y15 HydrophobicContact CD2-CG 4.35Å; L10-Y15 WeakPolarHBondContact O-CB 3.16Å; L10-Y15 PolarHBondContact O-N 2.84Å; Y15-V17 PolarHBondContact O-N 2.85Å
16D98Very high96.4Very high107 Ų10748.3 Ų48.357%0.57228%0.276SS*.  trans-70.1124.8166.7-69.3-46.1000110.6R48D16-R48 VanDerWaalsContact CB-CZ 3.42Å; D16-R48 VanDerWaalsContact CB-NH2 3.3Å; D16-R48 WeakPolarHBondContact OD1-CD 3.44Å; D16-R48 IonicContact OD1-CZ 3.61Å; D16-R48 IonicContact OD1-NE 3.03Å; D16-R48 IonicContact OD1-NH1 3.7Å; D16-R48 PolarHBondContact OD1-NH1 2.97Å; D16-R48 IonicContact OD2-CZ 3.66Å; D16-R48 VanDerWaalsContact OD2-CZ 3.25Å; D16-R48 IonicContact OD2-NH1 2.8Å; D16-R48 PolarHBondContact OD2-NH1 3.39Å; D16-R48 IonicContact OD2-NH2 3.75Å; D16-R48 PolarHBondContact OD2-NH2 2.72Å
17V98.4Very high95.8Very high20 Ų2055.8 Ų55.812%0.12131%0.305CS..  trans-113.5124.9173.3-175.40000109.1I7 L10 V11 Y15 I47 R48I7-V17 HydrophobicContact CG1-CG1 4.3Å; I7-V17 HydrophobicContact CG2-CG1 4.21Å; L10-V17 HydrophobicContact CB-CG2 3.52Å; L10-V17 HydrophobicContact CD1-CG2 4.12Å; L10-V17 HydrophobicContact CG-CG2 4.49Å; V11-V17 HydrophobicContact CG2-CB 4.07Å; V11-V17 HydrophobicContact CG2-CG2 3.7Å; Y15-V17 PolarHBondContact O-N 2.85Å; V17-I47 HydrophobicContact CG1-CG1 4.28Å; V17-I47 CarbonylContact O-C 3.58Å; V17-I47 WeakPolarHBondContact O-CA 3.27Å; V17-R48 PolarHBondContact O-N 3.28Å
18D98.5Very high95.3Very high35 Ų3557 Ų5719%0.18732%0.324CS..EExtended strand (participates in β ladder)trans-118.7150.2176-56.7-66.7000109.6R48 R49 F82D18-R48 IonicContact OD1-CZ 2.66Å; D18-R48 IonicContact OD1-NE 2.6Å; D18-R48 PolarHBondContact OD1-NE 2.6Å; D18-R48 IonicContact OD1-NH2 3.43Å; D18-R48 IonicContact OD2-CZ 3.48Å; D18-R48 IonicContact OD2-NE 3.86Å; D18-R48 IonicContact OD2-NH2 3.69Å; D18-R48 PolarHBondContact OD2-NH2 3.36Å; D18-R49 CarbonylContact C-O 3.46Å; D18-R49 WeakPolarHBondContact CA-O 3.41Å; D18-R49 HydrophobicContact CB-CB 4.37Å; D18-R49 VanDerWaalsContact OD1-CB 3.25Å; D18-R49 WeakPolarHBondContact OD1-CB 3.47Å; D18-R49 IonicContact OD1-CZ 2.74Å; D18-R49 PolarHBondContact OD1-N 2.9Å; D18-R49 IonicContact OD1-NE 3.32Å; D18-R49 PolarHBondContact OD1-NE 3.35Å; D18-R49 IonicContact OD1-NH2 3.25Å; D18-R49 PolarHBondContact OD1-NH2 2.95Å; D18-R49 IonicContact OD2-CZ 3.27Å; D18-R49 IonicContact OD2-NE 3.36Å; D18-R49 IonicContact OD2-NH2 3.45Å; D18-R49 PolarHBondContact OD2-NH2 3.18Å; D18-F82 HydrophobicContact CB-CB 4.44Å; D18-F82 HydrophobicContact CB-CD2 3.45Å; D18-F82 VanDerWaalsContact CB-CD2 3.45Å; D18-F82 HydrophobicContact CB-CE2 3.78Å; D18-F82 HydrophobicContact CB-CG 4.04Å
19L98.4Very high94.9Very high54 Ų5459.5 Ų59.528%0.28335%0.351SS..EExtended strand (participates in β ladder)trans-120.9129.2-178-179.862.1000112L38 T42 I47 R49 L50 T51L19-L38 HydrophobicContact CD2-CD1 4.19Å; L19-T42 HydrophobicContact CD2-CG2 3.63Å; L19-I47 HydrophobicContact CB-CD1 4.21Å; L19-I47 HydrophobicContact CB-CG2 3.96Å; L19-I47 HydrophobicContact CD2-CD1 4.23Å; L19-R49 PolarHBondContact N-O 2.85Å; L19-L50 HydrophobicContact CB-CD1 4.12Å; L19-L50 HydrophobicContact CD2-CD1 3.93Å; L19-L50 HydrophobicContact CG-CD1 4Å; L19-L50 CarbonylContact O-C 3.55Å; L19-L50 WeakPolarHBondContact O-CA 3.21Å; L19-T51 PolarHBondContact O-N 2.88Å
20L98.1Very high94.6Very high41 Ų4160.2 Ų60.222%0.21536%0.355CS..EExtended strand (participates in β ladder)trans-108121165.5176.461.9000109F22 T51 I53 I74 V75 T78L20-F22 HydrophobicContact CD2-CE2 3.85Å; L20-F22 HydrophobicContact CD2-CZ 3.99Å; L20-F22 HydrophobicContact CG-CE2 4.26Å; L20-T51 WeakPolarHBondContact CA-O 3.34Å; L20-T51 HydrophobicContact CD1-CG2 3.95Å; L20-I53 HydrophobicContact CD1-CD1 4.02Å; L20-I53 HydrophobicContact CD1-CG1 3.93Å; L20-I74 HydrophobicContact CD1-CG2 4.35Å; L20-I74 HydrophobicContact CD2-CG2 4.22Å; L20-V75 HydrophobicContact CD2-CG2 4.01Å; L20-T78 HydrophobicContact CB-CG2 4.15Å; L20-T78 HydrophobicContact CD1-CG2 4.21Å; L20-T78 HydrophobicContact CD2-CG2 4.14Å; L20-T78 HydrophobicContact CG-CG2 4.39Å
21C96.8Very high94.4Very high35 Ų3557.8 Ų57.824%0.23634%0.342CS..EExtended strand (participates in β ladder)trans-113.3123.5173.9-168.10000109.4T23 L38 T51 V52 I53C21-T23 VanDerWaalsContact C-N 3.31Å; C21-T23 PolarHBondContact O-N 2.66Å; C21-T23 PolarHBondContact SG-O 2.61Å; C21-L38 HydrophobicContact CB-CD2 4Å; C21-T51 PolarHBondContact N-O 2.98Å; C21-V52 HydrophobicContact CB-CG1 4.48Å; C21-V52 HydrophobicContact CB-CG2 4.28Å; C21-V52 CarbonylContact O-C 3.49Å; C21-V52 WeakPolarHBondContact O-CA 3.45Å; C21-I53 PolarHBondContact O-N 3.19Å
22F94.5Very high94.2Very high12 Ų1261.1 Ų61.15%0.05335%0.354CS..SBendtrans-76.8-15.4-174.8-89.3-81.1000114.8L20 I53 F58 W66 L71 I74 V75 L104L20-F22 HydrophobicContact CD2-CE2 3.85Å; L20-F22 HydrophobicContact CD2-CZ 3.99Å; L20-F22 HydrophobicContact CG-CE2 4.26Å; F22-I53 HydrophobicContact CD1-CG1 4.35Å; F22-F58 AromaticContact CD1-CD1 3.97Å; F22-F58 HydrophobicContact CD1-CD1 3.97Å; F22-F58 HydrophobicContact CD1-CE1 4.14Å; F22-F58 HydrophobicContact CD1-CG 4.2Å; F22-F58 HydrophobicContact CE1-CE1 4.29Å; F22-F58 HydrophobicContact CE1-CZ 4.44Å; F22-F58 VanDerWaalsContact O-CB 3.31Å; F22-F58 WeakPolarHBondContact O-CB 3.17Å; F22-W66 HydrophobicContact CB-CH2 3.53Å; F22-W66 HydrophobicContact CB-CZ2 4.35Å; F22-W66 HydrophobicContact CB-CZ3 3.64Å; F22-W66 HydrophobicContact CD2-CZ3 4.4Å; F22-W66 HydrophobicContact CG-CH2 4.36Å; F22-W66 AromaticContact CG-CZ3 3.97Å; F22-W66 HydrophobicContact CG-CZ3 3.97Å; F22-L71 HydrophobicContact CD1-CG 4.45Å; F22-L71 HydrophobicContact CE1-CB 4.44Å; F22-L71 HydrophobicContact CE1-CD2 4.43Å; F22-L71 HydrophobicContact CE1-CG 3.74Å; F22-L71 HydrophobicContact CE2-CD2 4.28Å; F22-L71 HydrophobicContact CE2-CG 4.32Å; F22-L71 HydrophobicContact CZ-CD2 3.83Å; F22-L71 HydrophobicContact CZ-CG 3.65Å; F22-I74 HydrophobicContact CE1-CB 4.15Å; F22-I74 HydrophobicContact CE1-CD1 4.41Å; F22-I74 HydrophobicContact CE1-CG2 3.84Å; F22-I74 HydrophobicContact CZ-CB 4.47Å; F22-I74 HydrophobicContact CZ-CG2 4.11Å; F22-V75 HydrophobicContact CE2-CG2 3.81Å; F22-V75 HydrophobicContact CZ-CG2 3.49Å; F22-V75 VanDerWaalsContact CZ-CG2 3.49Å; F22-L104 HydrophobicContact CD2-CD1 4.04Å; F22-L104 HydrophobicContact CD2-CD2 4.45Å; F22-L104 HydrophobicContact CE2-CD1 3.7Å; F22-L104 HydrophobicContact CZ-CD1 4.49Å
23T92.8Very high94.2Very high17 Ų1760.5 Ų60.510%0.10435%0.348CS..  trans-135.2154.9179.680.30000109.9C21 G25 V52 F58 D60 W66C21-T23 VanDerWaalsContact C-N 3.31Å; C21-T23 PolarHBondContact O-N 2.66Å; C21-T23 PolarHBondContact SG-O 2.61Å; T23-G25 PolarHBondContact O-N 3.48Å; T23-G25 PolarHBondContact OG1-N 3.3Å; T23-G25 VanDerWaalsContact OG1-N 3.14Å; T23-V52 WeakPolarHBondContact O-CG1 3.35Å; T23-F58 VanDerWaalsContact CG2-O 3.28Å; T23-F58 WeakPolarHBondContact CG2-O 3.26Å; T23-D60 HydrophobicContact CG2-CB 4.14Å; T23-W66 HydrophobicContact CG2-CH2 3.8Å; T23-W66 HydrophobicContact CG2-CZ2 3.32Å
24T92.3Very high94.1Very high16 Ų1658.7 Ų58.710%0.09833%0.329CS..  trans-77.1-1.4167.352.60000112.2G31 R34 V52 N54T24-G31 WeakPolarHBondContact O-CA 3.47Å; T24-R34 WeakPolarHBondContact O-CB 3.35Å; T24-V52 HydrophobicContact CG2-CG1 3.79Å; T24-N54 HydrophobicContact CG2-CB 3.78Å
25G90.3Very high94.1Very high8 Ų859 Ų598%0.08231%0.312CS..  trans71.629.3-172.900000113.3T23 Y27 R34 D60T23-G25 PolarHBondContact O-N 3.48Å; T23-G25 PolarHBondContact OG1-N 3.3Å; T23-G25 VanDerWaalsContact OG1-N 3.14Å; G25-Y27 PolarHBondContact O-N 2.99Å; G25-Y27 VanDerWaalsContact O-N 3.11Å; G25-R34 WeakPolarHBondContact O-CD 3.32Å; G25-R34 PolarHBondContact O-NH1 2.84Å; G25-D60 WeakPolarHBondContact CA-OD2 3.25Å
26N91.5Very high94.1Very high82 Ų8259.2 Ų59.244%0.43931%0.312SS..G310 helixtrans-77.214.1-170-16034000115.7G28 G29 L30 G31N26-G28 PolarHBondContact O-N 3.48Å; N26-G29 PolarHBondContact O-N 3.36Å; N26-G29 WeakPolarHBondContact OD1-CA 3.47Å; N26-L30 PolarHBondContact OD1-N 2.82Å; N26-G31 WeakPolarHBondContact OD1-CA 3.27Å; N26-G31 PolarHBondContact OD1-N 3.44Å
27Y85.7Confident94Very high161 Ų16155.4 Ų55.463%0.63129%0.29SS*.G310 helixtrans-53.5-34-178-174.9-117.5000113.9G25 D60G25-Y27 PolarHBondContact O-N 2.99Å; G25-Y27 VanDerWaalsContact O-N 3.11Å; Y27-D60 WeakPolarHBondContact CA-O 3.38Å; Y27-D60 WeakPolarHBondContact CB-O 3.48Å; Y27-D60 WeakPolarHBondContact CD2-O 3.29Å
28G86Confident94Very high50 Ų5055.9 Ų55.952%0.51529%0.292SS..G310 helixtrans-103.115.5178.800000114.8N26 L30N26-G28 PolarHBondContact O-N 3.48Å; G28-L30 VanDerWaalsContact C-N 3.27Å; G28-L30 PolarHBondContact O-N 3.43Å
29G89.9Confident93.9Very high58 Ų5857 Ų5760%0.59830%0.298SS*.SBendtrans75.87.3-176.500000115.4N26N26-G29 PolarHBondContact O-N 3.36Å; N26-G29 WeakPolarHBondContact OD1-CA 3.47Å
30L92.5Very high93.9Very high59 Ų5957.7 Ų57.731%0.30930%0.304SS..  trans-105.225.2-176.8-52.2-179.8000112.9N26 G28 H32 E33 R34N26-L30 PolarHBondContact OD1-N 2.82Å; G28-L30 VanDerWaalsContact C-N 3.27Å; G28-L30 PolarHBondContact O-N 3.43Å; L30-H32 PolarHBondContact O-N 3.37Å; L30-E33 VanDerWaalsContact CD2-OE2 3.31Å; L30-E33 WeakPolarHBondContact CD2-OE2 3.42Å; L30-E33 PolarHBondContact O-N 3.27Å; L30-R34 WeakPolarHBondContact O-CB 3.24Å; L30-R34 WeakPolarHBondContact O-CG 3.47Å; L30-R34 PolarHBondContact O-N 3.48Å
31G92.9Very high93.8Very high1 Ų155.9 Ų55.91%0.0130%0.295CS..Hα-helixtrans-58.8-44.4-173.200000113.3T24 N26 E33 R34 E35T24-G31 WeakPolarHBondContact O-CA 3.47Å; N26-G31 WeakPolarHBondContact OD1-CA 3.27Å; N26-G31 PolarHBondContact OD1-N 3.44Å; G31-E33 VanDerWaalsContact C-N 3.31Å; G31-E33 PolarHBondContact O-N 2.74Å; G31-R34 PolarHBondContact O-N 2.66Å; G31-E35 WeakPolarHBondContact O-CB 3.31Å; G31-E35 PolarHBondContact O-N 3.43Å
32H94.3Very high93.9Very high118 Ų11854.4 Ų54.455%0.54629%0.285SS..Hα-helixtrans-61.4-39.9177.7-171.4-48.2000112L30 R36L30-H32 PolarHBondContact O-N 3.37Å; H32-R36 PolarHBondContact CE1-NE 2.92Å; H32-R36 PolarHBondContact CE1-NH2 2.82Å; H32-R36 PolarHBondContact ND1-NE 3.47Å; H32-R36 PolarHBondContact O-N 3.43Å
33E95.7Very high94Very high95 Ų9560.5 Ų60.544%0.44431%0.312SS..Hα-helixtrans-69.7-45.4179.3-61.8173.6162.800110.2L30 G31 E35 R36 E37L30-E33 VanDerWaalsContact CD2-OE2 3.31Å; L30-E33 WeakPolarHBondContact CD2-OE2 3.42Å; L30-E33 PolarHBondContact O-N 3.27Å; G31-E33 VanDerWaalsContact C-N 3.31Å; G31-E33 PolarHBondContact O-N 2.74Å; E33-E35 VanDerWaalsContact C-N 3.31Å; E33-E35 PolarHBondContact O-N 2.89Å; E33-R36 WeakPolarHBondContact O-CB 3.47Å; E33-R36 PolarHBondContact O-N 2.97Å; E33-R36 VanDerWaalsContact O-N 3.14Å; E33-E37 VanDerWaalsContact O-CG 3.3Å; E33-E37 WeakPolarHBondContact O-CG 3.43Å; E33-E37 PolarHBondContact O-N 3.16Å
34R95.7Very high94.2Very high41 Ų4164 Ų6416%0.15533%0.326CS..Hα-helixtrans-62.8-35.3178.9-74.7170.5177.7-170.63.7112.9T24 G25 L30 G31 E37 L38 S168 Q169T24-R34 WeakPolarHBondContact O-CB 3.35Å; G25-R34 WeakPolarHBondContact O-CD 3.32Å; G25-R34 PolarHBondContact O-NH1 2.84Å; L30-R34 WeakPolarHBondContact O-CB 3.24Å; L30-R34 WeakPolarHBondContact O-CG 3.47Å; L30-R34 PolarHBondContact O-N 3.48Å; G31-R34 PolarHBondContact O-N 2.66Å; R34-E37 PolarHBondContact O-N 3.4Å; R34-L38 VanDerWaalsContact O-CB 3.28Å; R34-L38 WeakPolarHBondContact O-CB 3.08Å; R34-L38 PolarHBondContact O-N 2.82Å; R34-S168 WeakPolarHBondContact CG-OG 3.43Å; R34-S168 PolarHBondContact NE-OG 3.32Å; R34-Q169 HydrophobicContact CG-CG 4.2Å
35E96Very high94.5Very high73 Ų7364.1 Ų64.134%0.34133%0.325SS..Hα-helixtrans-64-44.7173.2-175.6173.3-174.900111.6G31 E33 L38 D39 V52G31-E35 WeakPolarHBondContact O-CB 3.31Å; G31-E35 PolarHBondContact O-N 3.43Å; E33-E35 VanDerWaalsContact C-N 3.31Å; E33-E35 PolarHBondContact O-N 2.89Å; E35-L38 PolarHBondContact O-N 2.75Å; E35-D39 PolarHBondContact O-N 3.36Å; E35-V52 HydrophobicContact CG-CB 4.43Å; E35-V52 HydrophobicContact CG-CG1 4.48Å; E35-V52 HydrophobicContact CG-CG2 4.21Å
36R96.8Very high94.8Very high161 Ų16165.5 Ų65.561%0.60834%0.34SS*.Hα-helixtrans-62.9-42.8173.9-69.5179.8179153.66.5111.8H32 E33 L38 D39 V40H32-R36 PolarHBondContact CE1-NE 2.92Å; H32-R36 PolarHBondContact CE1-NH2 2.82Å; H32-R36 PolarHBondContact ND1-NE 3.47Å; H32-R36 PolarHBondContact O-N 3.43Å; E33-R36 WeakPolarHBondContact O-CB 3.47Å; E33-R36 PolarHBondContact O-N 2.97Å; E33-R36 VanDerWaalsContact O-N 3.14Å; R36-L38 VanDerWaalsContact C-N 3.3Å; R36-L38 PolarHBondContact O-N 3.15Å; R36-D39 PolarHBondContact O-N 3.13Å; R36-V40 WeakPolarHBondContact O-CG2 3.34Å; R36-V40 PolarHBondContact O-N 3.4Å; R36-V40 VanDerWaalsContact O-N 3.13Å
37E97.4Very high95.1Very high26 Ų2662.3 Ų62.312%0.12132%0.323CS..Hα-helixtrans-62.8-38.6177.3-68.7177.9160.100111.7E33 R34 V40 A41 S165 H166 K167 S168E33-E37 VanDerWaalsContact O-CG 3.3Å; E33-E37 WeakPolarHBondContact O-CG 3.43Å; E33-E37 PolarHBondContact O-N 3.16Å; R34-E37 PolarHBondContact O-N 3.4Å; E37-V40 PolarHBondContact O-N 3.1Å; E37-A41 WeakPolarHBondContact O-CB 3.41Å; E37-A41 PolarHBondContact O-N 2.86Å; E37-S165 WeakPolarHBondContact CB-O 3.5Å; E37-S165 WeakPolarHBondContact CG-O 3.37Å; E37-H166 WeakPolarHBondContact OE2-CA 3.43Å; E37-K167 WeakPolarHBondContact OE1-CB 3.27Å; E37-K167 PolarHBondContact OE1-N 2.94Å; E37-S168 WeakPolarHBondContact OE1-CB 3.41Å; E37-S168 PolarHBondContact OE1-N 3.28Å; E37-S168 WeakPolarHBondContact OE2-CB 3.32Å; E37-S168 PolarHBondContact OE2-N 3.04Å; E37-S168 PolarHBondContact OE2-OG 3.41Å
38L97.1Very high95.7Very high30 Ų3060 Ų6016%0.15731%0.313CS..Hα-helixtrans-66.1-42.3175.1-177.663000112L19 C21 R34 E35 R36 V40 A41 T42 L50 V52L19-L38 HydrophobicContact CD2-CD1 4.19Å; C21-L38 HydrophobicContact CB-CD2 4Å; R34-L38 VanDerWaalsContact O-CB 3.28Å; R34-L38 WeakPolarHBondContact O-CB 3.08Å; R34-L38 PolarHBondContact O-N 2.82Å; E35-L38 PolarHBondContact O-N 2.75Å; R36-L38 VanDerWaalsContact C-N 3.3Å; R36-L38 PolarHBondContact O-N 3.15Å; L38-V40 VanDerWaalsContact C-N 3.3Å; L38-V40 PolarHBondContact O-N 3.13Å; L38-A41 PolarHBondContact O-N 3.33Å; L38-T42 HydrophobicContact CD1-CG2 4Å; L38-T42 HydrophobicContact CG-CG2 4.18Å; L38-T42 WeakPolarHBondContact O-CB 3.37Å; L38-T42 WeakPolarHBondContact O-CG2 3.47Å; L38-T42 PolarHBondContact O-N 3.22Å; L38-T42 PolarHBondContact O-OG1 2.99Å; L38-L50 HydrophobicContact CD2-CD1 4.1Å; L38-L50 HydrophobicContact CD2-CD2 4.41Å; L38-L50 HydrophobicContact CG-CD1 4.41Å; L38-L50 HydrophobicContact CG-CD2 4.17Å; L38-V52 HydrophobicContact CD2-CG2 3.98Å
39D97.5Very high96.3Very high60 Ų6061.4 Ų61.432%0.32130%0.303SS..Hα-helixtrans-57.7-43173.6176.569.3000111.6E35 R36 T42 K43 L50E35-D39 PolarHBondContact O-N 3.36Å; R36-D39 PolarHBondContact O-N 3.13Å; D39-T42 WeakPolarHBondContact CA-OG1 3.33Å; D39-T42 PolarHBondContact O-OG1 2.7Å; D39-K43 WeakPolarHBondContact O-CG 3.33Å; D39-K43 PolarHBondContact O-N 2.79Å; D39-K43 WeakPolarHBondContact OD1-CE 3.43Å; D39-K43 IonicContact OD1-NZ 2.65Å; D39-K43 PolarHBondContact OD1-NZ 2.86Å; D39-K43 WeakPolarHBondContact OD2-CE 3.46Å; D39-K43 IonicContact OD2-NZ 2.9Å; D39-K43 PolarHBondContact OD2-NZ 2.86Å; D39-L50 HydrophobicContact CB-CD2 4.28Å
40V97.8Very high96.7Very high67 Ų6760.9 Ų60.941%0.40629%0.286SS..Hα-helixtrans-65.2-43.7175.2176.60000111.9R36 E37 L38 K44R36-V40 WeakPolarHBondContact O-CG2 3.34Å; R36-V40 PolarHBondContact O-N 3.4Å; R36-V40 VanDerWaalsContact O-N 3.13Å; E37-V40 PolarHBondContact O-N 3.1Å; L38-V40 VanDerWaalsContact C-N 3.3Å; L38-V40 PolarHBondContact O-N 3.13Å; V40-K44 WeakPolarHBondContact O-CG 3.42Å; V40-K44 PolarHBondContact O-N 3.17Å
41A97.4Very high97Very high3 Ų359.4 Ų59.43%0.02528%0.279CS..Hα-helixtrans-65.9-38.9-179.900000112.5E37 L38 K44 L45 H166E37-A41 WeakPolarHBondContact O-CB 3.41Å; E37-A41 PolarHBondContact O-N 2.86Å; L38-A41 PolarHBondContact O-N 3.33Å; A41-K44 PolarHBondContact O-N 3.13Å; A41-L45 WeakPolarHBondContact O-CG 3.35Å; A41-L45 PolarHBondContact O-N 3.4Å; A41-L45 VanDerWaalsContact O-N 3.15Å; A41-H166 VanDerWaalsContact CB-NE2 3.34Å; A41-H166 WeakPolarHBondContact CB-NE2 3.1Å
42T97.6Very high97.2Very high5 Ų560.4 Ų60.43%0.03129%0.285CS..Hα-helixtrans-66.6-40.9179.252.90000111.9L19 L38 D39 K44 L45 G46 I47 L50L19-T42 HydrophobicContact CD2-CG2 3.63Å; L38-T42 HydrophobicContact CD1-CG2 4Å; L38-T42 HydrophobicContact CG-CG2 4.18Å; L38-T42 WeakPolarHBondContact O-CB 3.37Å; L38-T42 WeakPolarHBondContact O-CG2 3.47Å; L38-T42 PolarHBondContact O-N 3.22Å; L38-T42 PolarHBondContact O-OG1 2.99Å; D39-T42 WeakPolarHBondContact CA-OG1 3.33Å; D39-T42 PolarHBondContact O-OG1 2.7Å; T42-K44 VanDerWaalsContact C-N 3.34Å; T42-K44 PolarHBondContact O-N 2.83Å; T42-L45 PolarHBondContact O-N 2.8Å; T42-G46 PolarHBondContact O-N 2.82Å; T42-I47 HydrophobicContact CG2-CD1 3.78Å; T42-I47 PolarHBondContact O-N 2.88Å; T42-L50 HydrophobicContact CG2-CD1 4.27Å; T42-L50 HydrophobicContact CG2-CD2 4.24Å
43K97.6Very high97.2Very high139 Ų13956.1 Ų56.160%0.60427%0.266SS*.Hα-helixtrans-58.4-43.2172-72.6167.9-179.8166.90112.4D39 L45 G46D39-K43 WeakPolarHBondContact O-CG 3.33Å; D39-K43 PolarHBondContact O-N 2.79Å; D39-K43 WeakPolarHBondContact OD1-CE 3.43Å; D39-K43 IonicContact OD1-NZ 2.65Å; D39-K43 PolarHBondContact OD1-NZ 2.86Å; D39-K43 WeakPolarHBondContact OD2-CE 3.46Å; D39-K43 IonicContact OD2-NZ 2.9Å; D39-K43 PolarHBondContact OD2-NZ 2.86Å; K43-L45 VanDerWaalsContact C-N 3.29Å; K43-L45 PolarHBondContact O-N 3.24Å; K43-G46 PolarHBondContact O-N 2.96Å; K43-G46 VanDerWaalsContact O-N 3.16Å
44K97Very high97Very high91 Ų9157.5 Ų57.540%0.39628%0.276SS..Hα-helixtrans-63.2-33.6176.9-73.4174.5173.4177.90113.1V40 A41 T42 G46 V158 L161 S165V40-K44 WeakPolarHBondContact O-CG 3.42Å; V40-K44 PolarHBondContact O-N 3.17Å; A41-K44 PolarHBondContact O-N 3.13Å; T42-K44 VanDerWaalsContact C-N 3.34Å; T42-K44 PolarHBondContact O-N 2.83Å; K44-G46 VanDerWaalsContact C-N 3.29Å; K44-V158 WeakPolarHBondContact O-CG1 3.39Å; K44-L161 HydrophobicContact CD-CB 4.4Å; K44-L161 PolarHBondContact NZ-O 3.15Å; K44-S165 PolarHBondContact NZ-OG 3.34Å
45L97.5Very high96.8Very high18 Ų1857.3 Ų57.39%0.09428%0.281CS..THydrogen-bonded Turntrans-80.8-6.6177.8-69.4168.2000113.5A4 I7 L8 A41 T42 K43 I47 V158A4-L45 HydrophobicContact CB-CD2 3.96Å; I7-L45 HydrophobicContact CD1-CD1 4.23Å; I7-L45 HydrophobicContact CG2-CB 3.94Å; L8-L45 HydrophobicContact CD2-CD2 4.17Å; L8-L45 HydrophobicContact CG-CD2 4.25Å; A41-L45 WeakPolarHBondContact O-CG 3.35Å; A41-L45 PolarHBondContact O-N 3.4Å; A41-L45 VanDerWaalsContact O-N 3.15Å; T42-L45 PolarHBondContact O-N 2.8Å; K43-L45 VanDerWaalsContact C-N 3.29Å; K43-L45 PolarHBondContact O-N 3.24Å; L45-I47 VanDerWaalsContact C-N 3.35Å; L45-I47 HydrophobicContact CB-CD1 4.24Å; L45-I47 HydrophobicContact CB-CG1 4.25Å; L45-I47 HydrophobicContact CD1-CD1 4.24Å; L45-V158 HydrophobicContact CD2-CG1 4.14Å
46G97.6Very high96.2Very high37 Ų3760.8 Ų60.838%0.38130%0.302SS..THydrogen-bonded Turntrans75.121.7-175.500000114T42 K43 K44 R48T42-G46 PolarHBondContact O-N 2.82Å; K43-G46 PolarHBondContact O-N 2.96Å; K43-G46 VanDerWaalsContact O-N 3.16Å; K44-G46 VanDerWaalsContact C-N 3.29Å; G46-R48 PolarHBondContact O-N 3.49Å
47I98.2Very high95.7Very high16 Ų1658 Ų588%0.08229%0.294CS..  trans-68.9128.5174.2-69.4167.2000108.8I7 V17 L19 T42 L45 R49I7-I47 HydrophobicContact CD1-CD1 4.19Å; I7-I47 HydrophobicContact CG2-CD1 4.38Å; I7-I47 HydrophobicContact CG2-CG1 3.95Å; V17-I47 HydrophobicContact CG1-CG1 4.28Å; V17-I47 CarbonylContact O-C 3.58Å; V17-I47 WeakPolarHBondContact O-CA 3.27Å; L19-I47 HydrophobicContact CB-CD1 4.21Å; L19-I47 HydrophobicContact CB-CG2 3.96Å; L19-I47 HydrophobicContact CD2-CD1 4.23Å; T42-I47 HydrophobicContact CG2-CD1 3.78Å; T42-I47 PolarHBondContact O-N 2.88Å; L45-I47 VanDerWaalsContact C-N 3.35Å; L45-I47 HydrophobicContact CB-CD1 4.24Å; L45-I47 HydrophobicContact CB-CG1 4.25Å; L45-I47 HydrophobicContact CD1-CD1 4.24Å; I47-R49 WeakPolarHBondContact CG2-O 3.4Å
48R98.1Very high95.4Very high113 Ų11356.9 Ų56.943%0.42629%0.289SS..SBendtrans-74.8-47.9-174-177-175.161.8-178.6-18.5112.7D16 V17 D18 G46D16-R48 VanDerWaalsContact CB-CZ 3.42Å; D16-R48 VanDerWaalsContact CB-NH2 3.3Å; D16-R48 WeakPolarHBondContact OD1-CD 3.44Å; D16-R48 IonicContact OD1-CZ 3.61Å; D16-R48 IonicContact OD1-NE 3.03Å; D16-R48 IonicContact OD1-NH1 3.7Å; D16-R48 PolarHBondContact OD1-NH1 2.97Å; D16-R48 IonicContact OD2-CZ 3.66Å; D16-R48 VanDerWaalsContact OD2-CZ 3.25Å; D16-R48 IonicContact OD2-NH1 2.8Å; D16-R48 PolarHBondContact OD2-NH1 3.39Å; D16-R48 IonicContact OD2-NH2 3.75Å; D16-R48 PolarHBondContact OD2-NH2 2.72Å; V17-R48 PolarHBondContact O-N 3.28Å; D18-R48 IonicContact OD1-CZ 2.66Å; D18-R48 IonicContact OD1-NE 2.6Å; D18-R48 PolarHBondContact OD1-NE 2.6Å; D18-R48 IonicContact OD1-NH2 3.43Å; D18-R48 IonicContact OD2-CZ 3.48Å; D18-R48 IonicContact OD2-NE 3.86Å; D18-R48 IonicContact OD2-NH2 3.69Å; D18-R48 PolarHBondContact OD2-NH2 3.36Å; G46-R48 PolarHBondContact O-N 3.49Å
49R98.1Very high94.9Very high79 Ų7961.2 Ų61.230%0.29831%0.309SS..EExtended strand (participates in β ladder)trans-132.7142.7178.5-63.1173.6-68.1-163.20.9111.3D18 L19 I47 F82D18-R49 CarbonylContact C-O 3.46Å; D18-R49 WeakPolarHBondContact CA-O 3.41Å; D18-R49 HydrophobicContact CB-CB 4.37Å; D18-R49 VanDerWaalsContact OD1-CB 3.25Å; D18-R49 WeakPolarHBondContact OD1-CB 3.47Å; D18-R49 IonicContact OD1-CZ 2.74Å; D18-R49 PolarHBondContact OD1-N 2.9Å; D18-R49 IonicContact OD1-NE 3.32Å; D18-R49 PolarHBondContact OD1-NE 3.35Å; D18-R49 IonicContact OD1-NH2 3.25Å; D18-R49 PolarHBondContact OD1-NH2 2.95Å; D18-R49 IonicContact OD2-CZ 3.27Å; D18-R49 IonicContact OD2-NE 3.36Å; D18-R49 IonicContact OD2-NH2 3.45Å; D18-R49 PolarHBondContact OD2-NH2 3.18Å; L19-R49 PolarHBondContact N-O 2.85Å; I47-R49 WeakPolarHBondContact CG2-O 3.4Å; R49-F82 HydrophobicContact CB-CD1 4.41Å; R49-F82 HydrophobicContact CB-CE1 3.77Å; R49-F82 HydrophobicContact CB-CE2 4.41Å; R49-F82 HydrophobicContact CB-CZ 3.76Å; R49-F82 HydrophobicContact CG-CE1 4.37Å; R49-F82 VanDerWaalsContact CZ-CD1 3.41Å; R49-F82 VanDerWaalsContact NH2-C 3.29Å; R49-F82 PolarHBondContact NH2-O 3.26Å
50L98Very high94.1Very high46 Ų4660.7 Ų60.724%0.24131%0.306CS..EExtended strand (participates in β ladder)trans-118.1136173.9174.559.7000108.9L19 L38 D39 T42 V52L19-L50 HydrophobicContact CB-CD1 4.12Å; L19-L50 HydrophobicContact CD2-CD1 3.93Å; L19-L50 HydrophobicContact CG-CD1 4Å; L19-L50 CarbonylContact O-C 3.55Å; L19-L50 WeakPolarHBondContact O-CA 3.21Å; L38-L50 HydrophobicContact CD2-CD1 4.1Å; L38-L50 HydrophobicContact CD2-CD2 4.41Å; L38-L50 HydrophobicContact CG-CD1 4.41Å; L38-L50 HydrophobicContact CG-CD2 4.17Å; D39-L50 HydrophobicContact CB-CD2 4.28Å; T42-L50 HydrophobicContact CG2-CD1 4.27Å; T42-L50 HydrophobicContact CG2-CD2 4.24Å; L50-V52 HydrophobicContact CD1-CG2 3.83Å; L50-V52 HydrophobicContact CD2-CG2 4.08Å; L50-V52 HydrophobicContact CG-CG2 3.89Å
51T97.8Very high93.3Very high28 Ų2858.1 Ų58.117%0.17229%0.293CS..EExtended strand (participates in β ladder)trans-129.9124.3163.1-69.80000108L19 L20 C21 I53 F82L19-T51 PolarHBondContact O-N 2.88Å; L20-T51 WeakPolarHBondContact CA-O 3.34Å; L20-T51 HydrophobicContact CD1-CG2 3.95Å; C21-T51 PolarHBondContact N-O 2.98Å; T51-I53 HydrophobicContact CG2-CD1 4.09Å; T51-F82 WeakPolarHBondContact OG1-CZ 3.39Å
52V97.2Very high92.3Very high23 Ų2362 Ų6214%0.13932%0.318CS..EExtended strand (participates in β ladder)trans-109.9125.6175.3-174.60000107.5C21 T23 T24 E35 L38 L50C21-V52 HydrophobicContact CB-CG1 4.48Å; C21-V52 HydrophobicContact CB-CG2 4.28Å; C21-V52 CarbonylContact O-C 3.49Å; C21-V52 WeakPolarHBondContact O-CA 3.45Å; T23-V52 WeakPolarHBondContact O-CG1 3.35Å; T24-V52 HydrophobicContact CG2-CG1 3.79Å; E35-V52 HydrophobicContact CG-CB 4.43Å; E35-V52 HydrophobicContact CG-CG1 4.48Å; E35-V52 HydrophobicContact CG-CG2 4.21Å; L38-V52 HydrophobicContact CD2-CG2 3.98Å; L50-V52 HydrophobicContact CD1-CG2 3.83Å; L50-V52 HydrophobicContact CD2-CG2 4.08Å; L50-V52 HydrophobicContact CG-CG2 3.89Å
53I95.3Very high91.3Very high27 Ų2766.9 Ų66.914%0.13835%0.352CS..  trans-84120.8175.5-53.5-58.7000107.7L20 C21 F22 T51 F58 I74L20-I53 HydrophobicContact CD1-CD1 4.02Å; L20-I53 HydrophobicContact CD1-CG1 3.93Å; C21-I53 PolarHBondContact O-N 3.19Å; F22-I53 HydrophobicContact CD1-CG1 4.35Å; T51-I53 HydrophobicContact CG2-CD1 4.09Å; I53-F58 HydrophobicContact CG2-CD2 3.85Å; I53-F58 HydrophobicContact CG2-CE2 4.44Å; I53-I74 HydrophobicContact CD1-CG2 3.7Å; I53-I74 HydrophobicContact CG1-CG2 3.97Å; I53-I74 HydrophobicContact CG2-CD1 4.32Å
54N92Very high90.4Very high124 Ų12460.9 Ų60.966%0.66333%0.328SS*.  trans-11588.2173.8-171.316.8000107.9T24T24-N54 HydrophobicContact CG2-CB 3.78Å
55S90Very high89.8Confident38 Ų3864.3 Ų64.327%0.26634%0.343SS..  trans-142.5137.5-178169.30000109.3K57 F58S55-K57 PolarHBondContact O-N 3.18Å; S55-K57 PolarHBondContact OG-N 3.33Å; S55-F58 PolarHBondContact O-N 2.57Å
56D85Confident89.4Confident145 Ų14564.1 Ų64.178%0.77534%0.341SS*.THydrogen-bonded Turntrans-61.5-12.5177.2-56.8-28.2000112.5E59D56-E59 WeakPolarHBondContact O-CG 3.35Å
57K86.3Confident89Confident102 Ų10264.2 Ų64.244%0.44334%0.335SS..THydrogen-bonded Turntrans-81.2-18.6174.9-58.5-177.4-173.9171.80113.7S55 P67 E70S55-K57 PolarHBondContact O-N 3.18Å; S55-K57 PolarHBondContact OG-N 3.33Å; K57-P67 HydrophobicContact CB-CG 4.39Å; K57-E70 VanDerWaalsContact CD-CD 3.46Å; K57-E70 VanDerWaalsContact CD-OE1 3.28Å; K57-E70 WeakPolarHBondContact CD-OE1 3.4Å; K57-E70 WeakPolarHBondContact CD-OE2 3.37Å; K57-E70 WeakPolarHBondContact CE-OE2 3.37Å; K57-E70 IonicContact NZ-OE1 2.77Å; K57-E70 PolarHBondContact NZ-OE1 2.81Å; K57-E70 IonicContact NZ-OE2 2.66Å; K57-E70 PolarHBondContact NZ-OE2 3.49Å
58F89.2Confident88.7Confident4 Ų466.9 Ų66.92%0.01835%0.352CS..SBendtrans-120.459.4-178.5-59.2-74.4000110.2F22 T23 I53 S55 W66 E70 L71 I74F22-F58 AromaticContact CD1-CD1 3.97Å; F22-F58 HydrophobicContact CD1-CD1 3.97Å; F22-F58 HydrophobicContact CD1-CE1 4.14Å; F22-F58 HydrophobicContact CD1-CG 4.2Å; F22-F58 HydrophobicContact CE1-CE1 4.29Å; F22-F58 HydrophobicContact CE1-CZ 4.44Å; F22-F58 VanDerWaalsContact O-CB 3.31Å; F22-F58 WeakPolarHBondContact O-CB 3.17Å; T23-F58 VanDerWaalsContact CG2-O 3.28Å; T23-F58 WeakPolarHBondContact CG2-O 3.26Å; I53-F58 HydrophobicContact CG2-CD2 3.85Å; I53-F58 HydrophobicContact CG2-CE2 4.44Å; S55-F58 PolarHBondContact O-N 2.57Å; F58-W66 HydrophobicContact CD1-CB 3.95Å; F58-W66 AromaticContact CD1-CD2 3.79Å; F58-W66 HydrophobicContact CD1-CD2 3.79Å; F58-W66 HydrophobicContact CD1-CE3 4.16Å; F58-W66 AromaticContact CD1-CG 3.71Å; F58-W66 HydrophobicContact CD1-CG 3.71Å; F58-W66 HydrophobicContact CE1-CB 4.08Å; F58-W66 HydrophobicContact CE1-CG 4.33Å; F58-E70 HydrophobicContact CE2-CG 4.16Å; F58-E70 HydrophobicContact CZ-CB 4.2Å; F58-E70 HydrophobicContact CZ-CG 4.01Å; F58-L71 HydrophobicContact CE1-CB 4.01Å; F58-L71 HydrophobicContact CE1-CD1 4.44Å; F58-L71 HydrophobicContact CE1-CG 4.39Å; F58-L71 HydrophobicContact CZ-CB 4.38Å; F58-I74 HydrophobicContact CD2-CD1 4.27Å; F58-I74 HydrophobicContact CE2-CD1 3.38Å; F58-I74 HydrophobicContact CZ-CD1 3.79Å
59E87.1Confident88.4Confident121 Ų12169.5 Ų69.557%0.56537%0.369SS*.  trans-66.4140.2177.7-66.1-176.416400111.6D56 G61 S64 W66D56-E59 WeakPolarHBondContact O-CG 3.35Å; E59-G61 PolarHBondContact O-N 3.46Å; E59-S64 WeakPolarHBondContact O-CB 3.4Å; E59-S64 PolarHBondContact O-OG 2.78Å; E59-W66 PolarHBondContact O-NE1 3.05Å; E59-W66 VanDerWaalsContact O-NE1 3.12Å
60D80.7Confident88.1Confident48 Ų4868.4 Ų68.426%0.25737%0.367SS..  trans-79.997.3169.4-167.738.4000108.3T23 G25 Y27T23-D60 HydrophobicContact CG2-CB 4.14Å; G25-D60 WeakPolarHBondContact CA-OD2 3.25Å; Y27-D60 WeakPolarHBondContact CA-O 3.38Å; Y27-D60 WeakPolarHBondContact CB-O 3.48Å; Y27-D60 WeakPolarHBondContact CD2-O 3.29Å
61G81.8Confident88Confident13 Ų1366.2 Ų66.213%0.13436%0.356CS..SBendtrans-168149.1177.200000112.6E59 S63 S64 N100E59-G61 PolarHBondContact O-N 3.46Å; G61-S63 PolarHBondContact O-N 2.72Å; G61-S64 WeakPolarHBondContact O-CB 3.45Å; G61-S64 PolarHBondContact O-N 2.8Å; G61-S64 VanDerWaalsContact O-N 3.13Å; G61-S64 PolarHBondContact O-OG 3.45Å; G61-N100 PolarHBondContact O-OD1 3.3Å
62P76Confident87.9Confident84 Ų8465.9 Ų65.955%0.54535%0.354SS..THydrogen-bonded Turntrans-65.6-24.2-177.527.6-34.9000112.8K99P62-K99 WeakPolarHBondContact O-CD 3.25Å
63S77.7Confident87.9Confident109 Ų10968.6 Ų68.676%0.76237%0.368SS*.THydrogen-bonded Turntrans-94.6-5.4178.5-56.90000113.4G61 K99G61-S63 PolarHBondContact O-N 2.72Å; S63-K99 PolarHBondContact O-NZ 3.18Å
64S77.4Confident88Confident13 Ų1368.3 Ų68.39%0.09137%0.366CS..  trans-60.1149.4-175.567.20000112.2E59 G61 W66 K99 N100E59-S64 WeakPolarHBondContact O-CB 3.4Å; E59-S64 PolarHBondContact O-OG 2.78Å; G61-S64 WeakPolarHBondContact O-CB 3.45Å; G61-S64 PolarHBondContact O-N 2.8Å; G61-S64 VanDerWaalsContact O-N 3.13Å; G61-S64 PolarHBondContact O-OG 3.45Å; S64-W66 PolarHBondContact OG-NE1 3.26Å; S64-K99 WeakPolarHBondContact O-CE 3.23Å; S64-K99 PolarHBondContact O-NZ 3.03Å; S64-N100 PolarHBondContact OG-OD1 2.91Å
65F84.4Confident88.2Confident163 Ų16362.7 Ų62.772%0.71534%0.336SS*.  trans-119.3119.5174.2178.9-92.1000108.2
66W89.8Confident88.6Confident14 Ų1462.6 Ų62.65%0.05334%0.335CS..  trans-100121.6-179.4-68.42.3000109.5F22 T23 F58 E59 S64 T68 L71 N100 V103F22-W66 HydrophobicContact CB-CH2 3.53Å; F22-W66 HydrophobicContact CB-CZ2 4.35Å; F22-W66 HydrophobicContact CB-CZ3 3.64Å; F22-W66 HydrophobicContact CD2-CZ3 4.4Å; F22-W66 HydrophobicContact CG-CH2 4.36Å; F22-W66 AromaticContact CG-CZ3 3.97Å; F22-W66 HydrophobicContact CG-CZ3 3.97Å; T23-W66 HydrophobicContact CG2-CH2 3.8Å; T23-W66 HydrophobicContact CG2-CZ2 3.32Å; F58-W66 HydrophobicContact CD1-CB 3.95Å; F58-W66 AromaticContact CD1-CD2 3.79Å; F58-W66 HydrophobicContact CD1-CD2 3.79Å; F58-W66 HydrophobicContact CD1-CE3 4.16Å; F58-W66 AromaticContact CD1-CG 3.71Å; F58-W66 HydrophobicContact CD1-CG 3.71Å; F58-W66 HydrophobicContact CE1-CB 4.08Å; F58-W66 HydrophobicContact CE1-CG 4.33Å; E59-W66 PolarHBondContact O-NE1 3.05Å; E59-W66 VanDerWaalsContact O-NE1 3.12Å; S64-W66 PolarHBondContact OG-NE1 3.26Å; W66-T68 PolarHBondContact O-N 3.38Å; W66-L71 HydrophobicContact CB-CD1 4.36Å; W66-L71 HydrophobicContact CE3-CD1 3.65Å; W66-L71 HydrophobicContact CZ3-CD1 4.37Å; W66-N100 HydrophobicContact CH2-CB 3.77Å; W66-N100 HydrophobicContact CZ2-CB 3.79Å; W66-N100 VanDerWaalsContact CZ2-CG 3.46Å; W66-N100 WeakPolarHBondContact CZ2-ND2 3.47Å; W66-N100 HydrophobicContact CZ3-CB 4.38Å; W66-V103 HydrophobicContact CB-CG1 4.46Å
67P89.5Confident89.2Confident39 Ų3960.8 Ų60.825%0.25332%0.322SS..  trans-59.8120.1175.8-21.332.4000110.4K57 E70 L71K57-P67 HydrophobicContact CB-CG 4.39Å; P67-E70 HydrophobicContact CB-CB 4.2Å; P67-L71 WeakPolarHBondContact O-CB 3.42Å; P67-L71 PolarHBondContact O-N 2.97Å
68T90.9Very high89.8Confident72 Ų7256.6 Ų56.644%0.44231%0.305SS..Hα-helixtrans-68.2-40.7-171.253.90000112.5W66 L71 V72 V107W66-T68 PolarHBondContact O-N 3.38Å; T68-L71 WeakPolarHBondContact O-CB 3.45Å; T68-L71 PolarHBondContact O-N 2.9Å; T68-V72 WeakPolarHBondContact O-CG2 3.44Å; T68-V72 PolarHBondContact O-N 2.95Å; T68-V107 HydrophobicContact CG2-CG2 3.67Å
69E91.9Very high90.2Very high168 Ų16857 Ų5779%0.78531%0.309SS*.Hα-helixtrans-64.1-46.9-179.9-65.9-179.2178.700111.5L71 V72 D73E69-L71 PolarHBondContact O-N 2.85Å; E69-V72 PolarHBondContact O-N 3.08Å; E69-D73 PolarHBondContact O-N 3.28Å
70E92.9Very high90.6Very high55 Ų5558.9 Ų58.926%0.25732%0.317SS..Hα-helixtrans-67.8-35.8177.9-169.9167179.700112.3K57 F58 P67 V72 D73 I74K57-E70 VanDerWaalsContact CD-CD 3.46Å; K57-E70 VanDerWaalsContact CD-OE1 3.28Å; K57-E70 WeakPolarHBondContact CD-OE1 3.4Å; K57-E70 WeakPolarHBondContact CD-OE2 3.37Å; K57-E70 WeakPolarHBondContact CE-OE2 3.37Å; K57-E70 IonicContact NZ-OE1 2.77Å; K57-E70 PolarHBondContact NZ-OE1 2.81Å; K57-E70 IonicContact NZ-OE2 2.66Å; K57-E70 PolarHBondContact NZ-OE2 3.49Å; F58-E70 HydrophobicContact CE2-CG 4.16Å; F58-E70 HydrophobicContact CZ-CB 4.2Å; F58-E70 HydrophobicContact CZ-CG 4.01Å; P67-E70 HydrophobicContact CB-CB 4.2Å; E70-V72 VanDerWaalsContact C-N 3.33Å; E70-V72 PolarHBondContact O-N 3.43Å; E70-D73 PolarHBondContact O-N 3.43Å; E70-I74 HydrophobicContact CG-CD1 4.18Å; E70-I74 WeakPolarHBondContact O-CB 3.26Å; E70-I74 VanDerWaalsContact O-CG1 3.3Å; E70-I74 WeakPolarHBondContact O-CG1 3.44Å; E70-I74 PolarHBondContact O-N 3.37Å
71L95.1Very high91.5Very high0 Ų062.9 Ų62.90%033%0.332CS..Hα-helixtrans-57.8-49172.1-168.7155.5000110.6F22 F58 W66 P67 T68 E69 I74 V75 L104 V107F22-L71 HydrophobicContact CD1-CG 4.45Å; F22-L71 HydrophobicContact CE1-CB 4.44Å; F22-L71 HydrophobicContact CE1-CD2 4.43Å; F22-L71 HydrophobicContact CE1-CG 3.74Å; F22-L71 HydrophobicContact CE2-CD2 4.28Å; F22-L71 HydrophobicContact CE2-CG 4.32Å; F22-L71 HydrophobicContact CZ-CD2 3.83Å; F22-L71 HydrophobicContact CZ-CG 3.65Å; F58-L71 HydrophobicContact CE1-CB 4.01Å; F58-L71 HydrophobicContact CE1-CD1 4.44Å; F58-L71 HydrophobicContact CE1-CG 4.39Å; F58-L71 HydrophobicContact CZ-CB 4.38Å; W66-L71 HydrophobicContact CB-CD1 4.36Å; W66-L71 HydrophobicContact CE3-CD1 3.65Å; W66-L71 HydrophobicContact CZ3-CD1 4.37Å; P67-L71 WeakPolarHBondContact O-CB 3.42Å; P67-L71 PolarHBondContact O-N 2.97Å; T68-L71 WeakPolarHBondContact O-CB 3.45Å; T68-L71 PolarHBondContact O-N 2.9Å; E69-L71 PolarHBondContact O-N 2.85Å; L71-I74 PolarHBondContact O-N 3.45Å; L71-V75 HydrophobicContact CD2-CG2 4.08Å; L71-V75 WeakPolarHBondContact O-CG2 3.43Å; L71-V75 PolarHBondContact O-N 2.88Å; L71-L104 HydrophobicContact CD1-CD1 4.09Å; L71-L104 HydrophobicContact CD2-CD1 3.64Å; L71-L104 HydrophobicContact CG-CD1 4.33Å; L71-V107 HydrophobicContact CB-CG1 4.34Å; L71-V107 HydrophobicContact CD1-CG1 4.5Å; L71-V107 HydrophobicContact CD2-CB 4.12Å; L71-V107 HydrophobicContact CD2-CG1 3.54Å; L71-V107 HydrophobicContact CG-CG1 4.31Å
72V96Very high92.2Very high21 Ų2162.7 Ų62.713%0.12733%0.327CS..Hα-helixtrans-63.8-46-180173.80000110.5T68 E69 E70 I74 V75 C76 V107 A111 L116T68-V72 WeakPolarHBondContact O-CG2 3.44Å; T68-V72 PolarHBondContact O-N 2.95Å; E69-V72 PolarHBondContact O-N 3.08Å; E70-V72 VanDerWaalsContact C-N 3.33Å; E70-V72 PolarHBondContact O-N 3.43Å; V72-I74 PolarHBondContact O-N 2.92Å; V72-V75 PolarHBondContact O-N 3.47Å; V72-V75 VanDerWaalsContact O-N 3.12Å; V72-C76 WeakPolarHBondContact O-CB 3.25Å; V72-C76 PolarHBondContact O-N 2.93Å; V72-C76 PolarHBondContact O-SG 3.21Å; V72-V107 HydrophobicContact CG2-CG1 3.34Å; V72-A111 HydrophobicContact CG1-CB 3.98Å; V72-A111 HydrophobicContact CG2-CB 3.91Å; V72-L116 HydrophobicContact CG1-CB 4.21Å; V72-L116 HydrophobicContact CG1-CD1 3.78Å
73D96.4Very high93.3Very high80 Ų8069.2 Ų69.243%0.42834%0.341SS..Hα-helixtrans-57-47.1177.9-178.346.6000111.7E69 E70 V75 C76 Q77E69-D73 PolarHBondContact O-N 3.28Å; E70-D73 PolarHBondContact O-N 3.43Å; D73-V75 VanDerWaalsContact C-N 3.33Å; D73-V75 PolarHBondContact O-N 3.38Å; D73-C76 PolarHBondContact O-N 3.14Å; D73-Q77 WeakPolarHBondContact O-CB 3.42Å; D73-Q77 VanDerWaalsContact O-CG 3.28Å; D73-Q77 WeakPolarHBondContact O-CG 3.24Å; D73-Q77 PolarHBondContact O-N 3.38Å; D73-Q77 PolarHBondContact OD1-NE2 2.8Å; D73-Q77 PolarHBondContact OD2-NE2 2.86Å
74I97.5Very high94.2Very high22 Ų2265.7 Ų65.711%0.11332%0.316CS..Hα-helixtrans-59.1-43.3175.4-71.3170000111.5L20 F22 I53 F58 E70 L71 V72 T78L20-I74 HydrophobicContact CD1-CG2 4.35Å; L20-I74 HydrophobicContact CD2-CG2 4.22Å; F22-I74 HydrophobicContact CE1-CB 4.15Å; F22-I74 HydrophobicContact CE1-CD1 4.41Å; F22-I74 HydrophobicContact CE1-CG2 3.84Å; F22-I74 HydrophobicContact CZ-CB 4.47Å; F22-I74 HydrophobicContact CZ-CG2 4.11Å; I53-I74 HydrophobicContact CD1-CG2 3.7Å; I53-I74 HydrophobicContact CG1-CG2 3.97Å; I53-I74 HydrophobicContact CG2-CD1 4.32Å; F58-I74 HydrophobicContact CD2-CD1 4.27Å; F58-I74 HydrophobicContact CE2-CD1 3.38Å; F58-I74 HydrophobicContact CZ-CD1 3.79Å; E70-I74 HydrophobicContact CG-CD1 4.18Å; E70-I74 WeakPolarHBondContact O-CB 3.26Å; E70-I74 VanDerWaalsContact O-CG1 3.3Å; E70-I74 WeakPolarHBondContact O-CG1 3.44Å; E70-I74 PolarHBondContact O-N 3.37Å; L71-I74 PolarHBondContact O-N 3.45Å; V72-I74 PolarHBondContact O-N 2.92Å; I74-T78 VanDerWaalsContact O-CB 3.26Å; I74-T78 WeakPolarHBondContact O-CB 3.44Å; I74-T78 PolarHBondContact O-N 3.15Å; I74-T78 PolarHBondContact O-OG1 3.15Å
75V97.6Very high95.1Very high6 Ų675.6 Ų75.64%0.03635%0.352CS..Hα-helixtrans-64.2-45.6177176.30000111.1L20 F22 L71 V72 D73 T78 C79 L108 I117L20-V75 HydrophobicContact CD2-CG2 4.01Å; F22-V75 HydrophobicContact CE2-CG2 3.81Å; F22-V75 HydrophobicContact CZ-CG2 3.49Å; F22-V75 VanDerWaalsContact CZ-CG2 3.49Å; L71-V75 HydrophobicContact CD2-CG2 4.08Å; L71-V75 WeakPolarHBondContact O-CG2 3.43Å; L71-V75 PolarHBondContact O-N 2.88Å; V72-V75 PolarHBondContact O-N 3.47Å; V72-V75 VanDerWaalsContact O-N 3.12Å; D73-V75 VanDerWaalsContact C-N 3.33Å; D73-V75 PolarHBondContact O-N 3.38Å; V75-T78 PolarHBondContact O-N 3.08Å; V75-C79 WeakPolarHBondContact O-CB 3.33Å; V75-C79 PolarHBondContact O-N 3.41Å; V75-C79 PolarHBondContact O-SG 2.93Å; V75-L108 HydrophobicContact CB-CD2 4.34Å; V75-L108 HydrophobicContact CG1-CD2 3.93Å; V75-L108 HydrophobicContact CG2-CD2 3.93Å; V75-I117 HydrophobicContact CB-CG2 4.42Å; V75-I117 HydrophobicContact CG1-CG2 3.73Å
76C97.3Very high95.7Very high35 Ų3570.4 Ų70.424%0.23634%0.335CS..Hα-helixtrans-59.5-49.8178.6-69.10000111.3V72 D73 T78 C79 H80 L116V72-C76 WeakPolarHBondContact O-CB 3.25Å; V72-C76 PolarHBondContact O-N 2.93Å; V72-C76 PolarHBondContact O-SG 3.21Å; D73-C76 PolarHBondContact O-N 3.14Å; C76-T78 VanDerWaalsContact C-N 3.32Å; C76-T78 PolarHBondContact O-N 2.58Å; C76-C79 PolarHBondContact O-N 3.48Å; C76-H80 PolarHBondContact O-N 3.23Å; C76-L116 PolarHBondContact SG-O 3.42Å
77Q97.7Very high96.1Very high108 Ų10870.7 Ų70.751%0.50534%0.339SS..Hα-helixtrans-60.9-42.3177.5-70.3176.815.400111.6D73 H80 K81D73-Q77 WeakPolarHBondContact O-CB 3.42Å; D73-Q77 VanDerWaalsContact O-CG 3.28Å; D73-Q77 WeakPolarHBondContact O-CG 3.24Å; D73-Q77 PolarHBondContact O-N 3.38Å; D73-Q77 PolarHBondContact OD1-NE2 2.8Å; D73-Q77 PolarHBondContact OD2-NE2 2.86Å; Q77-H80 PolarHBondContact O-N 3.33Å; Q77-K81 VanDerWaalsContact O-CB 3.28Å; Q77-K81 WeakPolarHBondContact O-CB 3.49Å; Q77-K81 PolarHBondContact O-N 3.29Å
78T98.1Very high96.6Very high14 Ų1471.6 Ų71.69%0.08634%0.341CS..Hα-helixtrans-66.9-42.3177.7-57.30000111.5L20 I74 V75 C76 H80 K81 F82L20-T78 HydrophobicContact CB-CG2 4.15Å; L20-T78 HydrophobicContact CD1-CG2 4.21Å; L20-T78 HydrophobicContact CD2-CG2 4.14Å; L20-T78 HydrophobicContact CG-CG2 4.39Å; I74-T78 VanDerWaalsContact O-CB 3.26Å; I74-T78 WeakPolarHBondContact O-CB 3.44Å; I74-T78 PolarHBondContact O-N 3.15Å; I74-T78 PolarHBondContact O-OG1 3.15Å; V75-T78 PolarHBondContact O-N 3.08Å; C76-T78 VanDerWaalsContact C-N 3.32Å; C76-T78 PolarHBondContact O-N 2.58Å; T78-H80 VanDerWaalsContact C-N 3.31Å; T78-H80 PolarHBondContact O-N 3.49Å; T78-K81 PolarHBondContact O-N 3.47Å; T78-F82 HydrophobicContact CG2-CD2 3.52Å; T78-F82 HydrophobicContact CG2-CE2 3.5Å; T78-F82 VanDerWaalsContact CG2-CE2 3.5Å; T78-F82 HydrophobicContact CG2-CG 4.23Å; T78-F82 HydrophobicContact CG2-CZ 4.19Å; T78-F82 VanDerWaalsContact O-CB 3.27Å; T78-F82 WeakPolarHBondContact O-CB 3.19Å; T78-F82 WeakPolarHBondContact O-CG 3.38Å; T78-F82 PolarHBondContact O-N 2.89Å
79C97.7Very high96.9Very high13 Ų1368.6 Ų68.69%0.08832%0.323CS..Hα-helixtrans-60.6-42175.4-70.80000111.2V75 C76 F82 R83 S84 V87 P118V75-C79 WeakPolarHBondContact O-CB 3.33Å; V75-C79 PolarHBondContact O-N 3.41Å; V75-C79 PolarHBondContact O-SG 2.93Å; C76-C79 PolarHBondContact O-N 3.48Å; C79-F82 PolarHBondContact O-N 3.01Å; C79-R83 CarbonylContact O-C 3.57Å; C79-R83 WeakPolarHBondContact O-CA 3.46Å; C79-R83 PolarHBondContact O-N 3.18Å; C79-S84 PolarHBondContact O-N 3.45Å; C79-V87 VanDerWaalsContact SG-CG2 3.6Å; C79-P118 HydrophobicContact CB-CG 4.28Å
80H97.3Very high97.1Very high160 Ų16061.4 Ų61.474%0.74129%0.289SS*.Hα-helixtrans-65.1-50.7175.4-179.6-94.5000111.7C76 Q77 T78 F82 R83C76-H80 PolarHBondContact O-N 3.23Å; Q77-H80 PolarHBondContact O-N 3.33Å; T78-H80 VanDerWaalsContact C-N 3.31Å; T78-H80 PolarHBondContact O-N 3.49Å; H80-F82 PolarHBondContact O-N 2.91Å; H80-R83 PolarHBondContact O-N 3.48Å
81K98.1Very high97.2Very high132 Ų13259.3 Ų59.357%0.57428%0.28SS*.Hα-helixtrans-54.9-40.7176.5-179.3-175.7178-174.70111.6Q77 T78Q77-K81 VanDerWaalsContact O-CB 3.28Å; Q77-K81 WeakPolarHBondContact O-CB 3.49Å; Q77-K81 PolarHBondContact O-N 3.29Å; T78-K81 PolarHBondContact O-N 3.47Å
82F97.9Very high97.1Very high8 Ų863 Ų634%0.03530%0.297CS..Hα-helixtrans-88.1-7.7-179.1-68-12.4000114.4D18 R49 T51 T78 C79 H80 S84D18-F82 HydrophobicContact CB-CB 4.44Å; D18-F82 HydrophobicContact CB-CD2 3.45Å; D18-F82 VanDerWaalsContact CB-CD2 3.45Å; D18-F82 HydrophobicContact CB-CE2 3.78Å; D18-F82 HydrophobicContact CB-CG 4.04Å; R49-F82 HydrophobicContact CB-CD1 4.41Å; R49-F82 HydrophobicContact CB-CE1 3.77Å; R49-F82 HydrophobicContact CB-CE2 4.41Å; R49-F82 HydrophobicContact CB-CZ 3.76Å; R49-F82 HydrophobicContact CG-CE1 4.37Å; R49-F82 VanDerWaalsContact CZ-CD1 3.41Å; R49-F82 VanDerWaalsContact NH2-C 3.29Å; R49-F82 PolarHBondContact NH2-O 3.26Å; T51-F82 WeakPolarHBondContact OG1-CZ 3.39Å; T78-F82 HydrophobicContact CG2-CD2 3.52Å; T78-F82 HydrophobicContact CG2-CE2 3.5Å; T78-F82 VanDerWaalsContact CG2-CE2 3.5Å; T78-F82 HydrophobicContact CG2-CG 4.23Å; T78-F82 HydrophobicContact CG2-CZ 4.19Å; T78-F82 VanDerWaalsContact O-CB 3.27Å; T78-F82 WeakPolarHBondContact O-CB 3.19Å; T78-F82 WeakPolarHBondContact O-CG 3.38Å; T78-F82 PolarHBondContact O-N 2.89Å; C79-F82 PolarHBondContact O-N 3.01Å; H80-F82 PolarHBondContact O-N 2.91Å; F82-S84 WeakPolarHBondContact CB-OG 3.43Å; F82-S84 PolarHBondContact O-N 3.26Å
83R97.3Very high97Very high222 Ų22268 Ų6884%0.83832%0.317SS*.THydrogen-bonded Turntrans5438.2-172.1-54.5179.7177.1174.2-1.9111.7C79 H80C79-R83 CarbonylContact O-C 3.57Å; C79-R83 WeakPolarHBondContact O-CA 3.46Å; C79-R83 PolarHBondContact O-N 3.18Å; H80-R83 PolarHBondContact O-N 3.48Å
84S97.4Very high96.7Very high34 Ų3464.2 Ų64.224%0.23830%0.297CS..  trans-67.5131.3-176.9-570000110.8C79 F82 P118C79-S84 PolarHBondContact O-N 3.45Å; F82-S84 WeakPolarHBondContact CB-OG 3.43Å; F82-S84 PolarHBondContact O-N 3.26Å; S84-P118 WeakPolarHBondContact O-CG 3.32Å
85R96.9Very high96.5Very high222 Ų22263.5 Ų63.584%0.83829%0.293SS*.SBendtrans-90.8-18.2174.1-66.3-176.4179.5169.90.1113.4P118R85-P118 VanDerWaalsContact O-CB 3.26Å; R85-P118 WeakPolarHBondContact O-CB 3.45Å
86S97.4Very high95.9Very high53 Ų5365.6 Ų65.637%0.37131%0.309SS..EExtended strand (participates in β ladder)trans-150.2153.8-178.252.40000110.2Q119S86-Q119 CarbonylContact C-O 3.55Å; S86-Q119 WeakPolarHBondContact CA-O 3.07Å; S86-Q119 WeakPolarHBondContact CB-O 3.25Å
87V98.2Very high95.4Very high20 Ų2066.3 Ų66.312%0.12132%0.321CS..EExtended strand (participates in β ladder)trans-115.3133.4171.9179.10000107.7C79 L108 Q119 L120 F121C79-V87 VanDerWaalsContact SG-CG2 3.6Å; V87-L108 HydrophobicContact CG1-CD1 4.27Å; V87-Q119 PolarHBondContact N-O 3.45Å; V87-L120 HydrophobicContact CB-CD1 4.17Å; V87-L120 HydrophobicContact CG1-CD1 4.04Å; V87-L120 CarbonylContact O-C 3.59Å; V87-L120 WeakPolarHBondContact O-CA 3.49Å; V87-F121 PolarHBondContact O-N 2.88Å
88I98.2Very high94.8Very high58 Ų5866.3 Ų66.330%0.29732%0.321SS..EExtended strand (participates in β ladder)trans-114128.2173-54.7176000107.4F3 T6 L10 F121 I189F3-I88 HydrophobicContact CD1-CG2 4.02Å; F3-I88 HydrophobicContact CE1-CG2 3.89Å; T6-I88 HydrophobicContact CG2-CD1 3.96Å; L10-I88 HydrophobicContact CD1-CD1 3.72Å; I88-F121 VanDerWaalsContact CA-O 3.32Å; I88-F121 WeakPolarHBondContact CA-O 3.45Å; I88-F121 HydrophobicContact CG1-CB 4.18Å; I88-I189 HydrophobicContact CG2-CD1 4.31Å
89S97.5Very high94.3Very high9 Ų969.9 Ų69.96%0.06334%0.335CS..EExtended strand (participates in β ladder)trans-145.9-173.7178.9-164.40000111.7L108 F121 V122 L123S89-L108 VanDerWaalsContact CB-CD1 3.44Å; S89-L108 WeakPolarHBondContact OG-CD1 3.42Å; S89-F121 PolarHBondContact N-O 2.87Å; S89-V122 CarbonylContact O-C 3.58Å; S89-V122 VanDerWaalsContact O-CA 3.32Å; S89-V122 WeakPolarHBondContact O-CA 3.41Å; S89-L123 PolarHBondContact O-N 2.95Å
90F97Very high93.9Very high18 Ų1870.1 Ų70.18%0.07934%0.336CS..EExtended strand (participates in β ladder)trans-73.5158.2171.9-58.6-78.8000111.3F2 F3 V95 H101 A105F2-F90 HydrophobicContact CB-CE1 3.93Å; F2-F90 HydrophobicContact CB-CZ 4.46Å; F2-F90 HydrophobicContact CD1-CE1 4.49Å; F2-F90 AromaticContact CD2-CE1 3.6Å; F2-F90 HydrophobicContact CD2-CE1 3.6Å; F2-F90 AromaticContact CD2-CZ 3.52Å; F2-F90 HydrophobicContact CD2-CZ 3.52Å; F2-F90 HydrophobicContact CE2-CE1 4.23Å; F2-F90 HydrophobicContact CE2-CZ 4.02Å; F2-F90 AromaticContact CG-CE1 3.75Å; F2-F90 HydrophobicContact CG-CE1 3.75Å; F2-F90 HydrophobicContact CG-CZ 4.15Å; F3-F90 AromaticContact CE2-CD1 3.98Å; F3-F90 HydrophobicContact CE2-CD1 3.98Å; F3-F90 HydrophobicContact CE2-CD2 4.35Å; F3-F90 AromaticContact CE2-CE1 3.51Å; F3-F90 HydrophobicContact CE2-CE1 3.51Å; F3-F90 AromaticContact CE2-CE2 3.92Å; F3-F90 HydrophobicContact CE2-CE2 3.92Å; F3-F90 HydrophobicContact CE2-CG 4.39Å; F3-F90 AromaticContact CE2-CZ 3.5Å; F3-F90 HydrophobicContact CE2-CZ 3.5Å; F3-F90 VanDerWaalsContact CE2-CZ 3.5Å; F3-F90 AromaticContact CZ-CD1 3.78Å; F3-F90 HydrophobicContact CZ-CD1 3.78Å; F3-F90 HydrophobicContact CZ-CD2 4.32Å; F3-F90 AromaticContact CZ-CE1 3.82Å; F3-F90 HydrophobicContact CZ-CE1 3.82Å; F3-F90 HydrophobicContact CZ-CE2 4.35Å; F3-F90 HydrophobicContact CZ-CG 4.07Å; F3-F90 HydrophobicContact CZ-CZ 4.13Å; F90-V95 HydrophobicContact CD1-CB 4.4Å; F90-V95 HydrophobicContact CD1-CG2 3.81Å; F90-V95 HydrophobicContact CE1-CB 4.45Å; F90-V95 HydrophobicContact CE1-CG2 4.07Å; F90-H101 HydrophobicContact CB-CB 4.29Å; F90-H101 HydrophobicContact CD2-CB 3.76Å; F90-H101 AromaticContact CD2-CD2 3.97Å; F90-H101 AromaticContact CD2-CG 3.67Å; F90-H101 AromaticContact CE1-CE1 3.95Å; F90-H101 AromaticContact CE1-ND1 3.8Å; F90-H101 HydrophobicContact CE2-CB 4.2Å; F90-H101 AromaticContact CE2-CD2 3.52Å; F90-H101 AromaticContact CE2-CE1 3.74Å; F90-H101 AromaticContact CE2-CG 3.58Å; F90-H101 AromaticContact CE2-ND1 3.72Å; F90-H101 AromaticContact CE2-NE2 3.65Å; F90-H101 HydrophobicContact CG-CB 3.99Å; F90-H101 AromaticContact CZ-CE1 3.41Å; F90-H101 VanDerWaalsContact CZ-CE1 3.41Å; F90-H101 WeakPolarHBondContact CZ-CE1 3.18Å; F90-H101 AromaticContact CZ-CG 3.94Å; F90-H101 AromaticContact CZ-ND1 3.57Å; F90-H101 AromaticContact CZ-NE2 3.71Å; F90-A105 VanDerWaalsContact O-CB 3.24Å; F90-A105 WeakPolarHBondContact O-CB 3.41Å
91D95.4Very high93.7Very high11 Ų1164.2 Ų64.26%0.05931%0.309CS..  trans-77.7-178.9162.374.5-0.1000112F93 G94 A105 V122 L123 S125D91-F93 PolarHBondContact O-N 3.49Å; D91-F93 VanDerWaalsContact O-N 3.08Å; D91-F93 PolarHBondContact OD1-N 3.04Å; D91-G94 PolarHBondContact O-N 3.3Å; D91-G94 PolarHBondContact OD1-N 3.18Å; D91-G94 VanDerWaalsContact OD1-N 3.12Å; D91-A105 WeakPolarHBondContact O-CB 3.45Å; D91-V122 HydrophobicContact CB-CB 4.23Å; D91-V122 HydrophobicContact CB-CG2 4.31Å; D91-L123 WeakPolarHBondContact CB-O 3.29Å; D91-L123 PolarHBondContact N-O 3.37Å; D91-S125 VanDerWaalsContact CG-OG 3.26Å; D91-S125 WeakPolarHBondContact OD1-CB 3.38Å; D91-S125 PolarHBondContact OD1-OG 2.98Å; D91-S125 VanDerWaalsContact OD2-CB 3.25Å; D91-S125 WeakPolarHBondContact OD2-CB 3.42Å; D91-S125 PolarHBondContact OD2-N 3.19Å; D91-S125 PolarHBondContact OD2-OG 3.09Å
92E92.7Very high93.4Very high76 Ų7659 Ų5936%0.35529%0.288SS..THydrogen-bonded Turntrans-60.3-17.3-178.259.9-95-125.800114.8C102 K109E92-C102 WeakPolarHBondContact O-CB 3.28Å; E92-C102 PolarHBondContact O-SG 3.39Å; E92-C102 VanDerWaalsContact O-SG 3.34Å; E92-K109 IonicContact OE1-NZ 3.71Å; E92-K109 PolarHBondContact OE1-NZ 3.2Å; E92-K109 IonicContact OE2-NZ 2.72Å; E92-K109 PolarHBondContact OE2-NZ 2.98Å
93F93.4Very high93Very high127 Ų12760.5 Ų60.556%0.55730%0.298SS*.THydrogen-bonded Turntrans-97.3-8.9178.7-56.1-71.4000112.4D91 V95 G97D91-F93 PolarHBondContact O-N 3.49Å; D91-F93 VanDerWaalsContact O-N 3.08Å; D91-F93 PolarHBondContact OD1-N 3.04Å; F93-V95 PolarHBondContact O-N 3.08Å; F93-V95 VanDerWaalsContact O-N 3.12Å; F93-G97 WeakPolarHBondContact O-CA 3.48Å; F93-G97 PolarHBondContact O-N 3.26Å
94G91.2Very high92.9Very high0 Ų051 Ų510%026%0.264CS..Hα-helixtrans65.122.2166.500000114.9D91 S96 H101D91-G94 PolarHBondContact O-N 3.3Å; D91-G94 PolarHBondContact OD1-N 3.18Å; D91-G94 VanDerWaalsContact OD1-N 3.12Å; G94-S96 PolarHBondContact O-N 2.75Å; G94-H101 VanDerWaalsContact CA-CB 3.48Å; G94-H101 PolarHBondContact O-ND1 3.03Å
95V91.6Very high92.7Very high7 Ų749.4 Ų49.44%0.04225%0.253CS..Hα-helixtrans61.6-51-169.7173.20000113.9F2 F90 F93 L123 S125 K131 Y183F2-V95 HydrophobicContact CD1-CB 4.24Å; F2-V95 HydrophobicContact CD1-CG1 3.77Å; F2-V95 HydrophobicContact CD1-CG2 4.45Å; F2-V95 HydrophobicContact CE1-CB 4.37Å; F2-V95 HydrophobicContact CE1-CG1 3.82Å; F90-V95 HydrophobicContact CD1-CB 4.4Å; F90-V95 HydrophobicContact CD1-CG2 3.81Å; F90-V95 HydrophobicContact CE1-CB 4.45Å; F90-V95 HydrophobicContact CE1-CG2 4.07Å; F93-V95 PolarHBondContact O-N 3.08Å; F93-V95 VanDerWaalsContact O-N 3.12Å; V95-L123 HydrophobicContact CG2-CD2 3.74Å; V95-L123 HydrophobicContact CG2-CG 4.25Å; V95-S125 WeakPolarHBondContact CA-OG 3.32Å; V95-S125 PolarHBondContact N-OG 3.08Å; V95-K131 WeakPolarHBondContact O-CE 3.28Å; V95-K131 PolarHBondContact O-NZ 3.12Å; V95-Y183 HydrophobicContact CB-CE2 4.49Å; V95-Y183 HydrophobicContact CG1-CD2 3.83Å; V95-Y183 HydrophobicContact CG1-CE1 4.42Å; V95-Y183 HydrophobicContact CG1-CE2 3.37Å; V95-Y183 HydrophobicContact CG2-CE1 4.04Å; V95-Y183 HydrophobicContact CG2-CE2 4.42Å
96S86.2Confident92.6Very high51 Ų5145.7 Ų45.736%0.35724%0.243SC..Hα-helixtrans-114.33.7-178.657.30000114G94 H98G94-S96 PolarHBondContact O-N 2.75Å; S96-H98 VanDerWaalsContact C-N 3.28Å; S96-H98 PolarHBondContact O-N 2.57Å; S96-H98 PolarHBondContact OG-CE1 2.83Å; S96-H98 VanDerWaalsContact OG-CE1 3.24Å; S96-H98 PolarHBondContact OG-ND1 3.02Å
97G85.7Confident92.4Very high49 Ų4943.7 Ų43.751%0.50523%0.228SC..Hα-helixtrans74.813.5-177.500000114.4F93 K99F93-G97 WeakPolarHBondContact O-CA 3.48Å; F93-G97 PolarHBondContact O-N 3.26Å; G97-K99 PolarHBondContact O-N 2.83Å
98H86.4Confident92.3Very high108 Ų10843 Ų4350%0.522%0.224SC..  trans-63.7128175.3-69.4144.5000110.2S96 N100 H101 C102S96-H98 VanDerWaalsContact C-N 3.28Å; S96-H98 PolarHBondContact O-N 2.57Å; S96-H98 PolarHBondContact OG-CE1 2.83Å; S96-H98 VanDerWaalsContact OG-CE1 3.24Å; S96-H98 PolarHBondContact OG-ND1 3.02Å; H98-N100 PolarHBondContact O-N 3.23Å; H98-N100 VanDerWaalsContact O-N 3.13Å; H98-H101 WeakPolarHBondContact O-CB 3.21Å; H98-H101 PolarHBondContact O-N 3.17Å; H98-C102 PolarHBondContact O-N 3.16Å; H98-C102 VanDerWaalsContact O-N 3.15Å; H98-C102 PolarHBondContact O-SG 3.2Å; H98-C102 VanDerWaalsContact O-SG 3.39Å
99K87.7Confident92.2Very high89 Ų8942 Ų4239%0.38722%0.218SC..Hα-helixtrans-49.5-44.3-175.1-170.8-177.6-178.9-167.10112.7P62 S63 S64 G97 H101 C102 V103P62-K99 WeakPolarHBondContact O-CD 3.25Å; S63-K99 PolarHBondContact O-NZ 3.18Å; S64-K99 WeakPolarHBondContact O-CE 3.23Å; S64-K99 PolarHBondContact O-NZ 3.03Å; G97-K99 PolarHBondContact O-N 2.83Å; K99-H101 VanDerWaalsContact C-N 3.32Å; K99-H101 PolarHBondContact O-N 2.8Å; K99-C102 PolarHBondContact O-N 3.22Å; K99-V103 HydrophobicContact CG-CG2 4.06Å; K99-V103 WeakPolarHBondContact O-CB 3.46Å; K99-V103 VanDerWaalsContact O-CG2 3.29Å; K99-V103 WeakPolarHBondContact O-CG2 3.33Å; K99-V103 PolarHBondContact O-N 3.17Å
100N89.4Confident92Very high18 Ų1847.6 Ų47.610%0.09624%0.241CC..Hα-helixtrans-58.4-42.4179.9-66.3-0.5000112.2G61 S64 W66 H98 L104G61-N100 PolarHBondContact O-OD1 3.3Å; S64-N100 PolarHBondContact OG-OD1 2.91Å; W66-N100 HydrophobicContact CH2-CB 3.77Å; W66-N100 HydrophobicContact CZ2-CB 3.79Å; W66-N100 VanDerWaalsContact CZ2-CG 3.46Å; W66-N100 WeakPolarHBondContact CZ2-ND2 3.47Å; W66-N100 HydrophobicContact CZ3-CB 4.38Å; H98-N100 PolarHBondContact O-N 3.23Å; H98-N100 VanDerWaalsContact O-N 3.13Å; N100-L104 VanDerWaalsContact O-CB 3.25Å; N100-L104 WeakPolarHBondContact O-CB 3.31Å; N100-L104 PolarHBondContact O-N 3.44Å
101H91.8Very high92Very high37 Ų3746.8 Ų46.817%0.17124%0.238CC..Hα-helixtrans-67.8-44.7177.4-60.2178.5000111.3F2 F90 G94 H98 K99 L104 A105F2-H101 AromaticContact CE2-CE1 3.76Å; F90-H101 HydrophobicContact CB-CB 4.29Å; F90-H101 HydrophobicContact CD2-CB 3.76Å; F90-H101 AromaticContact CD2-CD2 3.97Å; F90-H101 AromaticContact CD2-CG 3.67Å; F90-H101 AromaticContact CE1-CE1 3.95Å; F90-H101 AromaticContact CE1-ND1 3.8Å; F90-H101 HydrophobicContact CE2-CB 4.2Å; F90-H101 AromaticContact CE2-CD2 3.52Å; F90-H101 AromaticContact CE2-CE1 3.74Å; F90-H101 AromaticContact CE2-CG 3.58Å; F90-H101 AromaticContact CE2-ND1 3.72Å; F90-H101 AromaticContact CE2-NE2 3.65Å; F90-H101 HydrophobicContact CG-CB 3.99Å; F90-H101 AromaticContact CZ-CE1 3.41Å; F90-H101 VanDerWaalsContact CZ-CE1 3.41Å; F90-H101 WeakPolarHBondContact CZ-CE1 3.18Å; F90-H101 AromaticContact CZ-CG 3.94Å; F90-H101 AromaticContact CZ-ND1 3.57Å; F90-H101 AromaticContact CZ-NE2 3.71Å; G94-H101 VanDerWaalsContact CA-CB 3.48Å; G94-H101 PolarHBondContact O-ND1 3.03Å; H98-H101 WeakPolarHBondContact O-CB 3.21Å; H98-H101 PolarHBondContact O-N 3.17Å; K99-H101 VanDerWaalsContact C-N 3.32Å; K99-H101 PolarHBondContact O-N 2.8Å; H101-L104 PolarHBondContact O-N 3.15Å; H101-A105 WeakPolarHBondContact O-CB 3.3Å; H101-A105 PolarHBondContact O-N 2.85Å
102C91.5Very high92Very high22 Ų2247.4 Ų47.415%0.14924%0.242CC..Hα-helixtrans-66.9-39.8-178.6-54.40000112.2E92 H98 K99 K106E92-C102 WeakPolarHBondContact O-CB 3.28Å; E92-C102 PolarHBondContact O-SG 3.39Å; E92-C102 VanDerWaalsContact O-SG 3.34Å; H98-C102 PolarHBondContact O-N 3.16Å; H98-C102 VanDerWaalsContact O-N 3.15Å; H98-C102 PolarHBondContact O-SG 3.2Å; H98-C102 VanDerWaalsContact O-SG 3.39Å; K99-C102 PolarHBondContact O-N 3.22Å; C102-K106 WeakPolarHBondContact O-CG 3.37Å; C102-K106 PolarHBondContact O-N 2.83Å; C102-K106 VanDerWaalsContact O-N 3.09Å
103V91.3Very high92Very high39 Ų3949.9 Ų49.924%0.23625%0.248CC..Hα-helixtrans-64.4-48.5175.2170.40000109.9W66 K99 A105 K106 V107W66-V103 HydrophobicContact CB-CG1 4.46Å; K99-V103 HydrophobicContact CG-CG2 4.06Å; K99-V103 WeakPolarHBondContact O-CB 3.46Å; K99-V103 VanDerWaalsContact O-CG2 3.29Å; K99-V103 WeakPolarHBondContact O-CG2 3.33Å; K99-V103 PolarHBondContact O-N 3.17Å; V103-A105 VanDerWaalsContact C-N 3.3Å; V103-A105 PolarHBondContact O-N 3.43Å; V103-K106 PolarHBondContact O-N 2.72Å; V103-V107 HydrophobicContact CG1-CG2 4.24Å; V103-V107 WeakPolarHBondContact O-CG2 3.47Å; V103-V107 PolarHBondContact O-N 3.5Å
104L93.5Very high92.1Very high23 Ų2347.1 Ų47.112%0.1224%0.24CC..Hα-helixtrans-56.1-45.8177.2-178.361.9000111.3F22 L71 N100 H101 K106 V107 L108F22-L104 HydrophobicContact CD2-CD1 4.04Å; F22-L104 HydrophobicContact CD2-CD2 4.45Å; F22-L104 HydrophobicContact CE2-CD1 3.7Å; F22-L104 HydrophobicContact CZ-CD1 4.49Å; L71-L104 HydrophobicContact CD1-CD1 4.09Å; L71-L104 HydrophobicContact CD2-CD1 3.64Å; L71-L104 HydrophobicContact CG-CD1 4.33Å; N100-L104 VanDerWaalsContact O-CB 3.25Å; N100-L104 WeakPolarHBondContact O-CB 3.31Å; N100-L104 PolarHBondContact O-N 3.44Å; H101-L104 PolarHBondContact O-N 3.15Å; L104-K106 PolarHBondContact O-N 3.23Å; L104-V107 PolarHBondContact O-N 3.3Å; L104-L108 HydrophobicContact CD1-CD1 3.84Å; L104-L108 HydrophobicContact CD1-CD2 4.48Å; L104-L108 HydrophobicContact CD1-CG 3.97Å; L104-L108 HydrophobicContact CG-CD1 3.85Å; L104-L108 HydrophobicContact CG-CG 4.33Å; L104-L108 WeakPolarHBondContact O-CB 3.35Å; L104-L108 VanDerWaalsContact O-CG 3.25Å; L104-L108 WeakPolarHBondContact O-CG 3.28Å; L104-L108 PolarHBondContact O-N 2.86Å
105A94.3Very high92.2Very high1 Ų158 Ų581%0.00828%0.281CS..Hα-helixtrans-59.9-46.6177.500000112.7F90 D91 H101 V103 V107 L108 K109F90-A105 VanDerWaalsContact O-CB 3.24Å; F90-A105 WeakPolarHBondContact O-CB 3.41Å; D91-A105 WeakPolarHBondContact O-CB 3.45Å; H101-A105 WeakPolarHBondContact O-CB 3.3Å; H101-A105 PolarHBondContact O-N 2.85Å; V103-A105 VanDerWaalsContact C-N 3.3Å; V103-A105 PolarHBondContact O-N 3.43Å; A105-V107 PolarHBondContact O-N 3.35Å; A105-L108 PolarHBondContact O-N 3.3Å; A105-K109 WeakPolarHBondContact O-CB 3.26Å; A105-K109 WeakPolarHBondContact O-CG 3.43Å; A105-K109 PolarHBondContact O-N 3.29Å
106K93.5Very high92.4Very high143 Ų14362.3 Ų62.362%0.62230%0.303SS*.Hα-helixtrans-61.4-44.4177.7-73.6177.3-179.1-177.50111.9C102 V103 L104 K110C102-K106 WeakPolarHBondContact O-CG 3.37Å; C102-K106 PolarHBondContact O-N 2.83Å; C102-K106 VanDerWaalsContact O-N 3.09Å; V103-K106 PolarHBondContact O-N 2.72Å; L104-K106 PolarHBondContact O-N 3.23Å; K106-K110 PolarHBondContact O-N 2.86Å
107V94.3Very high92.8Very high12 Ų1260.5 Ų60.57%0.07329%0.289CS..Hα-helixtrans-65.9-45.5-179.6175.30000111T68 L71 V72 V103 L104 A105 K110 A111T68-V107 HydrophobicContact CG2-CG2 3.67Å; L71-V107 HydrophobicContact CB-CG1 4.34Å; L71-V107 HydrophobicContact CD1-CG1 4.5Å; L71-V107 HydrophobicContact CD2-CB 4.12Å; L71-V107 HydrophobicContact CD2-CG1 3.54Å; L71-V107 HydrophobicContact CG-CG1 4.31Å; V72-V107 HydrophobicContact CG2-CG1 3.34Å; V103-V107 HydrophobicContact CG1-CG2 4.24Å; V103-V107 WeakPolarHBondContact O-CG2 3.47Å; V103-V107 PolarHBondContact O-N 3.5Å; L104-V107 PolarHBondContact O-N 3.3Å; A105-V107 PolarHBondContact O-N 3.35Å; V107-K110 PolarHBondContact O-N 2.74Å; V107-A111 WeakPolarHBondContact O-CB 3.48Å; V107-A111 PolarHBondContact O-N 3.31Å
108L96.5Very high93.3Very high4 Ų460 Ų602%0.02128%0.277CS..Hα-helixtrans-66.6-37.7179.1-67.7177.4000112.8V75 V87 S89 L104 A105 K110 A111 C112 I117 L120V75-L108 HydrophobicContact CB-CD2 4.34Å; V75-L108 HydrophobicContact CG1-CD2 3.93Å; V75-L108 HydrophobicContact CG2-CD2 3.93Å; V87-L108 HydrophobicContact CG1-CD1 4.27Å; S89-L108 VanDerWaalsContact CB-CD1 3.44Å; S89-L108 WeakPolarHBondContact OG-CD1 3.42Å; L104-L108 HydrophobicContact CD1-CD1 3.84Å; L104-L108 HydrophobicContact CD1-CD2 4.48Å; L104-L108 HydrophobicContact CD1-CG 3.97Å; L104-L108 HydrophobicContact CG-CD1 3.85Å; L104-L108 HydrophobicContact CG-CG 4.33Å; L104-L108 WeakPolarHBondContact O-CB 3.35Å; L104-L108 VanDerWaalsContact O-CG 3.25Å; L104-L108 WeakPolarHBondContact O-CG 3.28Å; L104-L108 PolarHBondContact O-N 2.86Å; A105-L108 PolarHBondContact O-N 3.3Å; L108-K110 VanDerWaalsContact C-N 3.34Å; L108-K110 PolarHBondContact O-N 3.29Å; L108-A111 PolarHBondContact O-N 3.03Å; L108-C112 VanDerWaalsContact O-CB 3.27Å; L108-C112 WeakPolarHBondContact O-CB 3.35Å; L108-C112 PolarHBondContact O-N 2.91Å; L108-I117 HydrophobicContact CB-CD1 4.21Å; L108-I117 HydrophobicContact CD2-CD1 3.79Å; L108-L120 HydrophobicContact CB-CD1 4.17Å; L108-L120 HydrophobicContact CB-CD2 3.98Å; L108-L120 HydrophobicContact CD1-CD1 4.33Å
109K95.2Very high93.8Very high39 Ų3959.3 Ų59.317%0.1727%0.274CS..Hα-helixtrans-59.2-46.6173.5-78-177.6174.6-1720111.3E92 A105 C112 R113 L120 Y192E92-K109 IonicContact OE1-NZ 3.71Å; E92-K109 PolarHBondContact OE1-NZ 3.2Å; E92-K109 IonicContact OE2-NZ 2.72Å; E92-K109 PolarHBondContact OE2-NZ 2.98Å; A105-K109 WeakPolarHBondContact O-CB 3.26Å; A105-K109 WeakPolarHBondContact O-CG 3.43Å; A105-K109 PolarHBondContact O-N 3.29Å; K109-C112 PolarHBondContact O-N 3.41Å; K109-R113 PolarHBondContact O-N 2.93Å; K109-L120 HydrophobicContact CG-CD2 4.06Å; K109-Y192 HydrophobicContact CB-CE1 4.14Å; K109-Y192 HydrophobicContact CB-CE2 4.25Å; K109-Y192 HydrophobicContact CD-CD2 4.18Å; K109-Y192 HydrophobicContact CD-CE2 3.81Å; K109-Y192 HydrophobicContact CG-CD1 4.45Å; K109-Y192 HydrophobicContact CG-CD2 3.97Å; K109-Y192 HydrophobicContact CG-CE1 4.25Å; K109-Y192 HydrophobicContact CG-CE2 3.77Å; K109-Y192 HydrophobicContact CG-CG 4.31Å
110K94.1Very high94.3Very high125 Ų12555.1 Ų55.154%0.54326%0.256SS..Hα-helixtrans-61.4-48.9175.3-176.2-179.4175.7-170.90111.2K106 V107 L108 C112 R113 D114K106-K110 PolarHBondContact O-N 2.86Å; V107-K110 PolarHBondContact O-N 2.74Å; L108-K110 VanDerWaalsContact C-N 3.34Å; L108-K110 PolarHBondContact O-N 3.29Å; K110-C112 VanDerWaalsContact C-N 3.29Å; K110-C112 PolarHBondContact O-N 2.89Å; K110-R113 WeakPolarHBondContact O-CB 3.05Å; K110-R113 PolarHBondContact O-N 3.21Å; K110-D114 WeakPolarHBondContact CE-OD2 3.46Å; K110-D114 WeakPolarHBondContact CG-OD2 3.28Å; K110-D114 WeakPolarHBondContact O-CB 3.27Å; K110-D114 PolarHBondContact O-N 3.37Å
111A95.5Very high94.7Very high2 Ų256.9 Ų56.92%0.01726%0.263CS..Hα-helixtrans-61-37179.200000112.9V72 V107 L108 D114 R115 L116 I117V72-A111 HydrophobicContact CG1-CB 3.98Å; V72-A111 HydrophobicContact CG2-CB 3.91Å; V107-A111 WeakPolarHBondContact O-CB 3.48Å; V107-A111 PolarHBondContact O-N 3.31Å; L108-A111 PolarHBondContact O-N 3.03Å; A111-D114 CarbonylContact O-C 3.58Å; A111-R115 PolarHBondContact O-N 2.91Å; A111-R115 VanDerWaalsContact O-N 3.15Å; A111-L116 HydrophobicContact CB-CB 4.36Å; A111-L116 PolarHBondContact O-N 3.12Å; A111-I117 HydrophobicContact CB-CD1 4.11Å; A111-I117 HydrophobicContact CB-CG1 4.06Å; A111-I117 HydrophobicContact CB-CG2 4.19Å
112C95.8Very high94.9Very high24 Ų2455.5 Ų55.516%0.16226%0.257CS..Hα-helixtrans-67.8-43.4175.5-173.80000111.3L108 K109 K110 D114 R115 I117 L120 Y192L108-C112 VanDerWaalsContact O-CB 3.27Å; L108-C112 WeakPolarHBondContact O-CB 3.35Å; L108-C112 PolarHBondContact O-N 2.91Å; K109-C112 PolarHBondContact O-N 3.41Å; K110-C112 VanDerWaalsContact C-N 3.29Å; K110-C112 PolarHBondContact O-N 2.89Å; C112-D114 VanDerWaalsContact C-N 3.33Å; C112-R115 PolarHBondContact O-N 3.4Å; C112-R115 VanDerWaalsContact O-N 3.13Å; C112-I117 HydrophobicContact CB-CD1 4.17Å; C112-I117 HydrophobicContact CB-CG1 4.05Å; C112-L120 HydrophobicContact CB-CB 3.94Å; C112-L120 HydrophobicContact CB-CD2 4.2Å; C112-Y192 HydrophobicContact CB-CD1 4.04Å; C112-Y192 HydrophobicContact CB-CE1 4.24Å
113R94Very high95.2Very high127 Ų12754.5 Ų54.548%0.47925%0.25SC..Hα-helixtrans-60.2-45.2174.8176.5-17876.3173.28.3111.6K109 K110 R115 H194K109-R113 PolarHBondContact O-N 2.93Å; K110-R113 WeakPolarHBondContact O-CB 3.05Å; K110-R113 PolarHBondContact O-N 3.21Å; R113-R115 PolarHBondContact O-N 2.84Å; R113-R115 VanDerWaalsContact O-N 3.17Å; R113-H194 VanDerWaalsContact CD-CD2 3.41Å; R113-H194 WeakPolarHBondContact CD-CD2 3.19Å; R113-H194 WeakPolarHBondContact CD-NE2 2.96Å; R113-H194 WeakPolarHBondContact CG-CD2 3.31Å; R113-H194 WeakPolarHBondContact CG-NE2 3.47Å
114D94.3Very high95.4Very high70 Ų7055.9 Ų55.937%0.37425%0.254SS..THydrogen-bonded Turntrans-77.76.2-179.4-57.1-8.8000111.4K110 A111 C112 L116K110-D114 WeakPolarHBondContact CE-OD2 3.46Å; K110-D114 WeakPolarHBondContact CG-OD2 3.28Å; K110-D114 WeakPolarHBondContact O-CB 3.27Å; K110-D114 PolarHBondContact O-N 3.37Å; A111-D114 CarbonylContact O-C 3.58Å; C112-D114 VanDerWaalsContact C-N 3.33Å; D114-L116 HydrophobicContact CB-CD1 4.24Å; D114-L116 HydrophobicContact CB-CG 4.12Å; D114-L116 PolarHBondContact O-N 3.05Å
115R93.8Very high95.5Very high228 Ų22856.1 Ų56.186%0.8626%0.258SS*.THydrogen-bonded Turntrans57.828.1176.8-54.9-178.6-177.5179.70.3114.7A111 C112 R113A111-R115 PolarHBondContact O-N 2.91Å; A111-R115 VanDerWaalsContact O-N 3.15Å; C112-R115 PolarHBondContact O-N 3.4Å; C112-R115 VanDerWaalsContact O-N 3.13Å; R113-R115 PolarHBondContact O-N 2.84Å; R113-R115 VanDerWaalsContact O-N 3.17Å
116L95Very high95.5Very high97 Ų9756.9 Ų56.951%0.50826%0.262SS..SBendtrans-81.5-30.3178.7-57.2177000111.9V72 C76 A111 D114V72-L116 HydrophobicContact CG1-CB 4.21Å; V72-L116 HydrophobicContact CG1-CD1 3.78Å; C76-L116 PolarHBondContact SG-O 3.42Å; A111-L116 HydrophobicContact CB-CB 4.36Å; A111-L116 PolarHBondContact O-N 3.12Å; D114-L116 HydrophobicContact CB-CD1 4.24Å; D114-L116 HydrophobicContact CB-CG 4.12Å; D114-L116 PolarHBondContact O-N 3.05Å
117I96.1Very high95.5Very high13 Ų1353.3 Ų53.37%0.06726%0.255CS..SBendtrans-117.8160.4178.663.4171.6000111.3V75 L108 A111 C112V75-I117 HydrophobicContact CB-CG2 4.42Å; V75-I117 HydrophobicContact CG1-CG2 3.73Å; L108-I117 HydrophobicContact CB-CD1 4.21Å; L108-I117 HydrophobicContact CD2-CD1 3.79Å; A111-I117 HydrophobicContact CB-CD1 4.11Å; A111-I117 HydrophobicContact CB-CG1 4.06Å; A111-I117 HydrophobicContact CB-CG2 4.19Å; C112-I117 HydrophobicContact CB-CD1 4.17Å; C112-I117 HydrophobicContact CB-CG1 4.05Å
118P95.8Very high95.4Very high39 Ų3958.6 Ų58.625%0.25328%0.282SS..SBendtrans-62.5-178.2172.1-19.331.8000113C79 S84 R85 L120C79-P118 HydrophobicContact CB-CG 4.28Å; S84-P118 WeakPolarHBondContact O-CG 3.32Å; R85-P118 VanDerWaalsContact O-CB 3.26Å; R85-P118 WeakPolarHBondContact O-CB 3.45Å; P118-L120 PolarHBondContact O-N 3.46Å
119Q96.2Very high95.2Very high93 Ų9364.6 Ų64.644%0.43531%0.313SS..EExtended strand (participates in β ladder)trans-51.2125.1-179.8-67.2-178.784.400112.2S86 V87 F121 R191S86-Q119 CarbonylContact C-O 3.55Å; S86-Q119 WeakPolarHBondContact CA-O 3.07Å; S86-Q119 WeakPolarHBondContact CB-O 3.25Å; V87-Q119 PolarHBondContact N-O 3.45Å; Q119-F121 HydrophobicContact CB-CE2 4.13Å; Q119-R191 VanDerWaalsContact OE1-NE 3.16Å
120L97.9Very high95.2Very high2 Ų264 Ų641%0.0131%0.31CS..EExtended strand (participates in β ladder)trans-94131.6179179.165.4000110.6V87 L108 K109 C112 P118 V122 Y192V87-L120 HydrophobicContact CB-CD1 4.17Å; V87-L120 HydrophobicContact CG1-CD1 4.04Å; V87-L120 CarbonylContact O-C 3.59Å; V87-L120 WeakPolarHBondContact O-CA 3.49Å; L108-L120 HydrophobicContact CB-CD1 4.17Å; L108-L120 HydrophobicContact CB-CD2 3.98Å; L108-L120 HydrophobicContact CD1-CD1 4.33Å; K109-L120 HydrophobicContact CG-CD2 4.06Å; C112-L120 HydrophobicContact CB-CB 3.94Å; C112-L120 HydrophobicContact CB-CD2 4.2Å; P118-L120 PolarHBondContact O-N 3.46Å; L120-V122 HydrophobicContact CD1-CG1 4.43Å; L120-V122 HydrophobicContact CD2-CG1 4.23Å; L120-V122 HydrophobicContact CG-CG1 4.08Å; L120-Y192 HydrophobicContact CB-CD1 4.49Å; L120-Y192 HydrophobicContact CD2-CD1 4.1Å; L120-Y192 HydrophobicContact CD2-CG 4.18Å; L120-Y192 WeakPolarHBondContact O-CB 3.46Å; L120-Y192 PolarHBondContact O-N 2.96Å
121F97.8Very high95.2Very high55 Ų5558.6 Ų58.624%0.24129%0.286CS..EExtended strand (participates in β ladder)trans-117.7143.6167.1-63.7-97.4000108.8V87 I88 S89 Q119 I189 V190 R191V87-F121 PolarHBondContact O-N 2.88Å; I88-F121 VanDerWaalsContact CA-O 3.32Å; I88-F121 WeakPolarHBondContact CA-O 3.45Å; I88-F121 HydrophobicContact CG1-CB 4.18Å; S89-F121 PolarHBondContact N-O 2.87Å; Q119-F121 HydrophobicContact CB-CE2 4.13Å; F121-I189 HydrophobicContact CB-CG2 3.71Å; F121-I189 HydrophobicContact CD1-CG2 4.18Å; F121-I189 HydrophobicContact CG-CG2 4.34Å; F121-V190 CarbonylContact C-O 3.57Å; F121-V190 VanDerWaalsContact CA-O 3.31Å; F121-V190 WeakPolarHBondContact CA-O 3.25Å; F121-R191 HydrophobicContact CD1-CB 3.92Å; F121-R191 HydrophobicContact CD1-CG 4.31Å; F121-R191 HydrophobicContact CE1-CB 3.75Å; F121-R191 HydrophobicContact CE1-CG 3.91Å; F121-R191 HydrophobicContact CZ-CG 4.24Å
122V97.3Very high95.2Very high8 Ų863.4 Ų63.45%0.04831%0.305CS..EExtended strand (participates in β ladder)trans-124.9138.9-177.3-61.70000111.4S89 D91 L120 Q124 I189 V190S89-V122 CarbonylContact O-C 3.58Å; S89-V122 VanDerWaalsContact O-CA 3.32Å; S89-V122 WeakPolarHBondContact O-CA 3.41Å; D91-V122 HydrophobicContact CB-CB 4.23Å; D91-V122 HydrophobicContact CB-CG2 4.31Å; L120-V122 HydrophobicContact CD1-CG1 4.43Å; L120-V122 HydrophobicContact CD2-CG1 4.23Å; L120-V122 HydrophobicContact CG-CG1 4.08Å; V122-Q124 PolarHBondContact O-N 3.12Å; V122-I189 WeakPolarHBondContact O-CA 3.2Å; V122-V190 HydrophobicContact CG2-CG2 3.5Å; V122-V190 PolarHBondContact N-O 3.3Å; V122-V190 PolarHBondContact O-N 3.11Å
123L97.4Very high95Very high0 Ų064.5 Ų64.50%031%0.312CS..EExtended strand (participates in β ladder)trans-75.6117.7168.8175.765.5000109.4F2 F3 S89 D91 V95 S125 Y183 N187 I189F2-L123 HydrophobicContact CB-CD2 4.02Å; F3-L123 HydrophobicContact CD1-CB 4.3Å; F3-L123 HydrophobicContact CD1-CD2 4.16Å; F3-L123 HydrophobicContact CE1-CB 3.53Å; F3-L123 HydrophobicContact CE1-CD2 3.86Å; F3-L123 HydrophobicContact CE1-CG 4.31Å; F3-L123 HydrophobicContact CZ-CB 4.07Å; F3-L123 HydrophobicContact CZ-CD2 4.04Å; S89-L123 PolarHBondContact O-N 2.95Å; D91-L123 WeakPolarHBondContact CB-O 3.29Å; D91-L123 PolarHBondContact N-O 3.37Å; V95-L123 HydrophobicContact CG2-CD2 3.74Å; V95-L123 HydrophobicContact CG2-CG 4.25Å; L123-S125 PolarHBondContact O-N 3.34Å; L123-Y183 HydrophobicContact CD1-CD1 4.11Å; L123-Y183 HydrophobicContact CD1-CE1 3.97Å; L123-Y183 HydrophobicContact CD2-CD1 3.96Å; L123-Y183 HydrophobicContact CD2-CE1 4.01Å; L123-Y183 HydrophobicContact CG-CD1 4.36Å; L123-Y183 HydrophobicContact CG-CE1 4.04Å; L123-N187 HydrophobicContact CD1-CB 3.74Å; L123-I189 HydrophobicContact CB-CD1 3.92Å; L123-I189 HydrophobicContact CD1-CD1 3.83Å
124Q95.5Very high94.8Very high69 Ų6963.3 Ų63.332%0.32231%0.31SS..  trans-69.3128.7178-68.3-174.9-45.800111.2V122 Y183 C188 V190V122-Q124 PolarHBondContact O-N 3.12Å; Q124-Y183 PolarHBondContact O-OH 3.44Å; Q124-C188 HydrophobicContact CB-CB 4.21Å; Q124-C188 PolarHBondContact N-O 3.48Å; Q124-V190 VanDerWaalsContact CD-CG1 3.45Å; Q124-V190 HydrophobicContact CG-CB 4.44Å; Q124-V190 HydrophobicContact CG-CG1 3.89Å; Q124-V190 HydrophobicContact CG-CG2 3.73Å
125S96Very high94.7Very high28 Ų2866.2 Ų66.220%0.19633%0.325CS..  trans-80.1115.5173.7-69.10000111D91 V95 L123 Y183D91-S125 VanDerWaalsContact CG-OG 3.26Å; D91-S125 WeakPolarHBondContact OD1-CB 3.38Å; D91-S125 PolarHBondContact OD1-OG 2.98Å; D91-S125 VanDerWaalsContact OD2-CB 3.25Å; D91-S125 WeakPolarHBondContact OD2-CB 3.42Å; D91-S125 PolarHBondContact OD2-N 3.19Å; D91-S125 PolarHBondContact OD2-OG 3.09Å; V95-S125 WeakPolarHBondContact CA-OG 3.32Å; V95-S125 PolarHBondContact N-OG 3.08Å; L123-S125 PolarHBondContact O-N 3.34Å; S125-Y183 WeakPolarHBondContact CA-OH 3.35Å
126V94.1Very high94.6Very high17 Ų1759 Ų5910%0.10330%0.303CS..  trans-85.9155.3170.3-56.10000112.5R130 K131 V182 Y183V126-R130 HydrophobicContact CB-CB 3.83Å; V126-R130 HydrophobicContact CG2-CB 3.85Å; V126-K131 HydrophobicContact CG2-CB 4.07Å; V126-V182 HydrophobicContact CG2-CG2 4.13Å; V126-Y183 HydrophobicContact CG2-CE2 4.19Å; V126-Y183 PolarHBondContact N-OH 3.24Å
127S93.2Very high94.5Very high68 Ų6854.5 Ų54.548%0.47628%0.279SS..  trans-56.6157.6174.370.90000112.1L129 R130 K131S127-L129 PolarHBondContact O-N 2.93Å; S127-R130 PolarHBondContact O-N 3.04Å; S127-K131 WeakPolarHBondContact O-CB 3.19Å; S127-K131 PolarHBondContact O-N 3.48Å
128I92.7Very high94.3Very high123 Ų12356.6 Ų56.663%0.63129%0.291SS*.Hα-helixtrans-57.8-37.8-177.8-65.9170.3000111.8K131 Y132I128-K131 WeakPolarHBondContact O-CB 3.34Å; I128-K131 PolarHBondContact O-N 3.25Å; I128-Y132 HydrophobicContact CG2-CD2 4.01Å; I128-Y132 HydrophobicContact CG2-CE2 4.26Å; I128-Y132 WeakPolarHBondContact O-CD2 3.38Å; I128-Y132 PolarHBondContact O-N 3.35Å
129L92.3Very high94.2Very high129 Ų12961.3 Ų61.368%0.67531%0.307SS*.Hα-helixtrans-62.5-49.7177.4-68.6175.8000111.6S127 K131 Y132 C133S127-L129 PolarHBondContact O-N 2.93Å; L129-K131 VanDerWaalsContact C-N 3.3Å; L129-K131 PolarHBondContact O-N 3.42Å; L129-Y132 PolarHBondContact O-N 3.47Å; L129-C133 VanDerWaalsContact O-CB 3.28Å; L129-C133 WeakPolarHBondContact O-CB 3.42Å; L129-C133 PolarHBondContact O-N 2.75Å
130R93.9Very high94Very high26 Ų2658.4 Ų58.410%0.09830%0.296CS..Hα-helixtrans-61.9-40.6174.8-71.6-178.963.7177.80.8111.1V126 S127 Y132 I136 D137 S141 E146 V182V126-R130 HydrophobicContact CB-CB 3.83Å; V126-R130 HydrophobicContact CG2-CB 3.85Å; S127-R130 PolarHBondContact O-N 3.04Å; R130-Y132 PolarHBondContact O-N 2.87Å; R130-I136 HydrophobicContact CG-CG2 4.35Å; R130-D137 HydrophobicContact CB-CB 4.05Å; R130-D137 HydrophobicContact CG-CB 4.48Å; R130-D137 IonicContact CZ-OD1 3.67Å; R130-D137 IonicContact NE-OD1 2.91Å; R130-D137 PolarHBondContact NE-OD1 3.19Å; R130-D137 IonicContact NH2-OD1 3.46Å; R130-D137 PolarHBondContact NH2-OD1 3.15Å; R130-D137 WeakPolarHBondContact O-CB 3.34Å; R130-S141 PolarHBondContact NH2-OG 3.38Å; R130-E146 IonicContact CZ-OE1 3.46Å; R130-E146 IonicContact CZ-OE2 2.57Å; R130-E146 IonicContact NH1-OE1 2.78Å; R130-E146 PolarHBondContact NH1-OE1 3.46Å; R130-E146 IonicContact NH1-OE2 3.67Å; R130-E146 IonicContact NH2-OE1 3.64Å; R130-E146 PolarHBondContact NH2-OE1 3.16Å; R130-E146 IonicContact NH2-OE2 3.33Å; R130-E146 PolarHBondContact NH2-OE2 2.88Å; R130-V182 WeakPolarHBondContact O-CG1 3.46Å
131K94.1Very high93.8Very high13 Ų1358.3 Ų58.36%0.05730%0.296CS..Hα-helixtrans-56.3-37.4-177.8-176.8-178.7-62.4166.70113.3V95 V126 S127 I128 L129 S181 V182 Y183V95-K131 WeakPolarHBondContact O-CE 3.28Å; V95-K131 PolarHBondContact O-NZ 3.12Å; V126-K131 HydrophobicContact CG2-CB 4.07Å; S127-K131 WeakPolarHBondContact O-CB 3.19Å; S127-K131 PolarHBondContact O-N 3.48Å; I128-K131 WeakPolarHBondContact O-CB 3.34Å; I128-K131 PolarHBondContact O-N 3.25Å; L129-K131 VanDerWaalsContact C-N 3.3Å; L129-K131 PolarHBondContact O-N 3.42Å; K131-S181 CarbonylContact O-C 3.57Å; K131-S181 VanDerWaalsContact O-CA 3.26Å; K131-S181 WeakPolarHBondContact O-CA 3.34Å; K131-V182 PolarHBondContact O-N 2.75Å; K131-Y183 HydrophobicContact CD-CE2 4.29Å; K131-Y183 HydrophobicContact CG-CD2 4.2Å; K131-Y183 HydrophobicContact CG-CE2 3.91Å
132Y95.2Very high93.5Very high102 Ų10261 Ų6140%0.431%0.311SS..Hα-helixtrans-115.4-0.5-172.7-65.3-65.5000114.8I128 L129 R130 Y177 F180I128-Y132 HydrophobicContact CG2-CD2 4.01Å; I128-Y132 HydrophobicContact CG2-CE2 4.26Å; I128-Y132 WeakPolarHBondContact O-CD2 3.38Å; I128-Y132 PolarHBondContact O-N 3.35Å; L129-Y132 PolarHBondContact O-N 3.47Å; R130-Y132 PolarHBondContact O-N 2.87Å; Y132-Y177 HydrophobicContact CE1-CD2 4.24Å; Y132-F180 WeakPolarHBondContact CA-O 3.46Å; Y132-F180 HydrophobicContact CD1-CB 3.87Å
133C92.8Very high93.3Very high47 Ų4766.1 Ų66.132%0.31834%0.338SS..  trans-123.495.4174.6-169.70000110.1L129 L135 I136 D137L129-C133 VanDerWaalsContact O-CB 3.28Å; L129-C133 WeakPolarHBondContact O-CB 3.42Å; L129-C133 PolarHBondContact O-N 2.75Å; C133-L135 VanDerWaalsContact C-N 3.28Å; C133-L135 PolarHBondContact O-N 2.94Å; C133-I136 HydrophobicContact CB-CB 4.06Å; C133-I136 HydrophobicContact CB-CD1 3.85Å; C133-I136 HydrophobicContact CB-CG1 4.11Å; C133-I136 PolarHBondContact O-N 3.35Å; C133-I136 VanDerWaalsContact SG-CD1 3.57Å; C133-I136 VanDerWaalsContact SG-CG1 3.54Å; C133-D137 PolarHBondContact O-N 2.95Å
134F89.3Confident93.1Very high102 Ų10271.1 Ų71.145%0.44736%0.364SS..Hα-helixtrans-55.3-40.5-177.1178-98000113.2D137 L138F134-D137 PolarHBondContact O-N 3.4Å; F134-L138 HydrophobicContact CE1-CD2 4.13Å; F134-L138 HydrophobicContact CZ-CD2 4.45Å; F134-L138 VanDerWaalsContact O-CB 3.29Å; F134-L138 WeakPolarHBondContact O-CB 3.48Å; F134-L138 PolarHBondContact O-N 3.39Å
135L91.2Very high93Very high131 Ų13176.8 Ų76.869%0.68639%0.387SS*.Hα-helixtrans-64.8-43.7179.6-65.3178000112.2C133 F139C133-L135 VanDerWaalsContact C-N 3.28Å; C133-L135 PolarHBondContact O-N 2.94Å; L135-F139 WeakPolarHBondContact O-CB 3.41Å; L135-F139 PolarHBondContact O-N 2.86Å
136I92.6Very high92.8Very high78 Ų7877.3 Ų77.340%0.439%0.387SS..Hα-helixtrans-64-45.4175.8-67.3174.3000109.7R130 C133 F139 V140R130-I136 HydrophobicContact CG-CG2 4.35Å; C133-I136 HydrophobicContact CB-CB 4.06Å; C133-I136 HydrophobicContact CB-CD1 3.85Å; C133-I136 HydrophobicContact CB-CG1 4.11Å; C133-I136 PolarHBondContact O-N 3.35Å; C133-I136 VanDerWaalsContact SG-CD1 3.57Å; C133-I136 VanDerWaalsContact SG-CG1 3.54Å; I136-F139 PolarHBondContact O-N 3.12Å; I136-V140 HydrophobicContact CG2-CG2 4.28Å; I136-V140 WeakPolarHBondContact O-CB 3.43Å; I136-V140 VanDerWaalsContact O-CG2 3.29Å; I136-V140 WeakPolarHBondContact O-CG2 3.43Å; I136-V140 PolarHBondContact O-N 2.65Å
137D93.6Very high92.7Very high1 Ų184.9 Ų84.91%0.00542%0.421CS..Hα-helixtrans-64.3-42.5-179.7-177.650.7000112.7R130 C133 F134 V140 S141 V182 K186R130-D137 HydrophobicContact CB-CB 4.05Å; R130-D137 HydrophobicContact CG-CB 4.48Å; R130-D137 IonicContact CZ-OD1 3.67Å; R130-D137 IonicContact NE-OD1 2.91Å; R130-D137 PolarHBondContact NE-OD1 3.19Å; R130-D137 IonicContact NH2-OD1 3.46Å; R130-D137 PolarHBondContact NH2-OD1 3.15Å; R130-D137 WeakPolarHBondContact O-CB 3.34Å; C133-D137 PolarHBondContact O-N 2.95Å; F134-D137 PolarHBondContact O-N 3.4Å; D137-V140 PolarHBondContact O-N 2.83Å; D137-S141 VanDerWaalsContact O-CB 3.31Å; D137-S141 WeakPolarHBondContact O-CB 3.2Å; D137-S141 PolarHBondContact O-N 3.46Å; D137-S141 PolarHBondContact O-OG 2.88Å; D137-V182 HydrophobicContact CB-CG1 3.83Å; D137-V182 WeakPolarHBondContact OD2-CG1 3.34Å; D137-K186 IonicContact OD1-NZ 3.65Å; D137-K186 PolarHBondContact OD1-NZ 3.31Å; D137-K186 WeakPolarHBondContact OD2-CE 3.13Å; D137-K186 IonicContact OD2-NZ 3.18Å; D137-K186 PolarHBondContact OD2-NZ 2.94Å
138L91.1Very high92.8Very high58 Ų5885.2 Ų85.230%0.30441%0.414SS..Hα-helixtrans-60.6-48.2174.7-178.762000110.9F134 V140 S141 I142 F148F134-L138 HydrophobicContact CE1-CD2 4.13Å; F134-L138 HydrophobicContact CZ-CD2 4.45Å; F134-L138 VanDerWaalsContact O-CB 3.29Å; F134-L138 WeakPolarHBondContact O-CB 3.48Å; F134-L138 PolarHBondContact O-N 3.39Å; L138-V140 PolarHBondContact O-N 3.34Å; L138-S141 PolarHBondContact O-N 2.65Å; L138-I142 HydrophobicContact CD1-CD1 3.95Å; L138-I142 HydrophobicContact CD1-CG1 4.36Å; L138-I142 HydrophobicContact CG-CD1 3.94Å; L138-I142 VanDerWaalsContact O-CG1 3.3Å; L138-I142 WeakPolarHBondContact O-CG1 3.43Å; L138-I142 PolarHBondContact O-N 2.77Å; L138-F148 HydrophobicContact CD1-CZ 4.48Å
139F93.4Very high92.8Very high138 Ų13882.1 Ų82.161%0.60540%0.398SS*.Hα-helixtrans-58.4-48.8177.3178.1-98.3000111.8L135 I136 S141 I142 L143L135-F139 WeakPolarHBondContact O-CB 3.41Å; L135-F139 PolarHBondContact O-N 2.86Å; I136-F139 PolarHBondContact O-N 3.12Å; F139-S141 PolarHBondContact O-N 3.13Å; F139-I142 PolarHBondContact O-N 2.9Å; F139-L143 HydrophobicContact CE1-CD2 4.1Å; F139-L143 VanDerWaalsContact O-CB 3.31Å; F139-L143 WeakPolarHBondContact O-CB 3.18Å; F139-L143 PolarHBondContact O-N 3.05Å
140V93Very high92.9Very high32 Ų3279 Ų7919%0.19439%0.386CS..Hα-helixtrans-64.6-40.2179175.30000111.3I136 D137 L138 I142 L143 L144I136-V140 HydrophobicContact CG2-CG2 4.28Å; I136-V140 WeakPolarHBondContact O-CB 3.43Å; I136-V140 VanDerWaalsContact O-CG2 3.29Å; I136-V140 WeakPolarHBondContact O-CG2 3.43Å; I136-V140 PolarHBondContact O-N 2.65Å; D137-V140 PolarHBondContact O-N 2.83Å; L138-V140 PolarHBondContact O-N 3.34Å; V140-I142 VanDerWaalsContact C-N 3.34Å; V140-I142 PolarHBondContact O-N 2.97Å; V140-L143 PolarHBondContact O-N 2.97Å; V140-L144 HydrophobicContact CG1-CD1 3.53Å; V140-L144 HydrophobicContact CG1-CG 3.97Å; V140-L144 VanDerWaalsContact O-CB 3.31Å; V140-L144 WeakPolarHBondContact O-CB 3.45Å; V140-L144 VanDerWaalsContact O-CG 3.31Å; V140-L144 WeakPolarHBondContact O-CG 3.34Å; V140-L144 PolarHBondContact O-N 3.08Å
141S92.6Very high92.9Very high0 Ų078.1 Ų78.10%038%0.384CS..Hα-helixtrans-64.1-40.5179.6-53.20000111.8R130 D137 L138 F139 K145 E146 K186R130-S141 PolarHBondContact NH2-OG 3.38Å; D137-S141 VanDerWaalsContact O-CB 3.31Å; D137-S141 WeakPolarHBondContact O-CB 3.2Å; D137-S141 PolarHBondContact O-N 3.46Å; D137-S141 PolarHBondContact O-OG 2.88Å; L138-S141 PolarHBondContact O-N 2.65Å; F139-S141 PolarHBondContact O-N 3.13Å; S141-K145 WeakPolarHBondContact O-CA 3.34Å; S141-K145 PolarHBondContact O-N 3.4Å; S141-E146 PolarHBondContact O-N 3.46Å; S141-E146 PolarHBondContact OG-OE2 3.15Å; S141-K186 PolarHBondContact OG-NZ 2.86Å
142I91.7Very high92.8Very high111 Ų11178.4 Ų78.457%0.56939%0.387SS*.Hα-helixtrans-66.8-47.4175.1-67166.9000110.2L138 F139 V140 L144 K145L138-I142 HydrophobicContact CD1-CD1 3.95Å; L138-I142 HydrophobicContact CD1-CG1 4.36Å; L138-I142 HydrophobicContact CG-CD1 3.94Å; L138-I142 VanDerWaalsContact O-CG1 3.3Å; L138-I142 WeakPolarHBondContact O-CG1 3.43Å; L138-I142 PolarHBondContact O-N 2.77Å; F139-I142 PolarHBondContact O-N 2.9Å; V140-I142 VanDerWaalsContact C-N 3.34Å; V140-I142 PolarHBondContact O-N 2.97Å; I142-L144 VanDerWaalsContact C-N 3.31Å; I142-L144 PolarHBondContact O-N 2.84Å; I142-K145 PolarHBondContact O-N 3.21Å; I142-K145 VanDerWaalsContact O-N 3.09Å
143L94.5Very high92.7Very high116 Ų11681.4 Ų81.461%0.60740%0.403SS*.Hα-helixtrans-59.5-42.8-179.5179.963.7000111.9F139 V140 K145F139-L143 HydrophobicContact CE1-CD2 4.1Å; F139-L143 VanDerWaalsContact O-CB 3.31Å; F139-L143 WeakPolarHBondContact O-CB 3.18Å; F139-L143 PolarHBondContact O-N 3.05Å; V140-L143 PolarHBondContact O-N 2.97Å; L143-K145 VanDerWaalsContact C-N 3.29Å
144L92.8Very high92.7Very high104 Ų10483.7 Ų83.755%0.54542%0.417SS..THydrogen-bonded Turntrans-85.40.6179.2-61.8-176.2000113.3V140 I142 E146V140-L144 HydrophobicContact CG1-CD1 3.53Å; V140-L144 HydrophobicContact CG1-CG 3.97Å; V140-L144 VanDerWaalsContact O-CB 3.31Å; V140-L144 WeakPolarHBondContact O-CB 3.45Å; V140-L144 VanDerWaalsContact O-CG 3.31Å; V140-L144 WeakPolarHBondContact O-CG 3.34Å; V140-L144 PolarHBondContact O-N 3.08Å; I142-L144 VanDerWaalsContact C-N 3.31Å; I142-L144 PolarHBondContact O-N 2.84Å; L144-E146 HydrophobicContact CB-CG 3.97Å; L144-E146 PolarHBondContact O-N 2.95Å
145K92.8Very high93Very high188 Ų18880.9 Ų80.982%0.81741%0.406SS*.THydrogen-bonded Turntrans49.340.7-176.3-57.9-179.8-180179.10112.6S141 I142 L143S141-K145 WeakPolarHBondContact O-CA 3.34Å; S141-K145 PolarHBondContact O-N 3.4Å; I142-K145 PolarHBondContact O-N 3.21Å; I142-K145 VanDerWaalsContact O-N 3.09Å; L143-K145 VanDerWaalsContact C-N 3.29Å
146E92.5Very high93.1Very high40 Ų4078 Ų7819%0.18739%0.39CS..  trans-67.3133.9178.2-70.7176.4-176.600110R130 S141 L144 F148R130-E146 IonicContact CZ-OE1 3.46Å; R130-E146 IonicContact CZ-OE2 2.57Å; R130-E146 IonicContact NH1-OE1 2.78Å; R130-E146 PolarHBondContact NH1-OE1 3.46Å; R130-E146 IonicContact NH1-OE2 3.67Å; R130-E146 IonicContact NH2-OE1 3.64Å; R130-E146 PolarHBondContact NH2-OE1 3.16Å; R130-E146 IonicContact NH2-OE2 3.33Å; R130-E146 PolarHBondContact NH2-OE2 2.88Å; S141-E146 PolarHBondContact O-N 3.46Å; S141-E146 PolarHBondContact OG-OE2 3.15Å; L144-E146 HydrophobicContact CB-CG 3.97Å; L144-E146 PolarHBondContact O-N 2.95Å; E146-F148 VanDerWaalsContact O-CD1 3.29Å; E146-F148 WeakPolarHBondContact O-CD1 3.47Å; E146-F148 PolarHBondContact O-N 2.86Å
147E92.2Very high93.2Very high175 Ų17580.9 Ų80.982%0.81840%0.397SS*.  trans-77.8120.6167.3-66.9-173.8179.200109.2
148F93.6Very high93.4Very high76 Ų7681.4 Ų81.433%0.33340%0.4SS..  trans-135.8151-178.763.1-103.1000112.1L138 E146 K186 N187L138-F148 HydrophobicContact CD1-CZ 4.48Å; E146-F148 VanDerWaalsContact O-CD1 3.29Å; E146-F148 WeakPolarHBondContact O-CD1 3.47Å; E146-F148 PolarHBondContact O-N 2.86Å; F148-K186 HydrophobicContact CB-CD 3.75Å; F148-K186 HydrophobicContact CB-CG 3.76Å; F148-K186 HydrophobicContact CD1-CD 4.2Å; F148-K186 HydrophobicContact CD2-CD 3.5Å; F148-K186 VanDerWaalsContact CD2-CD 3.5Å; F148-K186 HydrophobicContact CD2-CG 3.63Å; F148-K186 HydrophobicContact CE2-CD 4.09Å; F148-K186 HydrophobicContact CE2-CG 4.49Å; F148-K186 HydrophobicContact CG-CD 3.56Å; F148-K186 HydrophobicContact CG-CG 3.91Å; F148-N187 CarbonylContact C-O 3.5Å; F148-N187 WeakPolarHBondContact CA-O 3.37Å
149I94.1Very high93.6Very high58 Ų5878.8 Ų78.830%0.29739%0.387SS..EExtended strand (participates in β ladder)trans-110.2121.3-179.7-57.9171.4000107.8N9 K186 N187 I189N9-I149 HydrophobicContact CB-CG2 3.76Å; N9-I149 WeakPolarHBondContact ND2-CG2 3.48Å; I149-K186 CarbonylContact O-C 3.59Å; I149-K186 VanDerWaalsContact O-CA 3.27Å; I149-K186 WeakPolarHBondContact O-CA 3.49Å; I149-N187 PolarHBondContact N-O 2.81Å; I149-N187 PolarHBondContact O-N 3.44Å; I149-I189 HydrophobicContact CD1-CG1 4.36Å
150C94.5Very high93.7Very high63 Ų6374.4 Ų74.443%0.42637%0.366SS..EExtended strand (participates in β ladder)trans-94.1146.4172.2-69.30000110.9N9 Y185N9-C150 PolarHBondContact ND2-O 2.91Å; C150-Y185 CarbonylContact C-O 3.58Å; C150-Y185 VanDerWaalsContact CA-O 3.24Å; C150-Y185 WeakPolarHBondContact CA-O 3.41Å
151S92.8Very high93.9Very high8 Ų876.6 Ų76.66%0.05638%0.377CS..PPolyproline II helixtrans-52.5135.1170.5-67.90000109.9P5 F153 Y185P5-S151 WeakPolarHBondContact CA-OG 3.31Å; P5-S151 WeakPolarHBondContact CG-OG 3.35Å; S151-F153 PolarHBondContact O-N 2.79Å; S151-Y185 PolarHBondContact N-O 3.38Å
152P92.8Very high94.1Very high18 Ų1876.9 Ų76.912%0.11738%0.378CS..PPolyproline II helixtrans-57.2135.9178.1-23.435.4000109.9L8 N9 P154 L155 M156L8-P152 HydrophobicContact CB-CG 4.42Å; N9-P152 WeakPolarHBondContact ND2-CD 3.49Å; P152-P154 VanDerWaalsContact C-CD 3.47Å; P152-P154 VanDerWaalsContact C-N 3.33Å; P152-L155 HydrophobicContact CB-CB 4.35Å; P152-L155 HydrophobicContact CB-CD1 4.34Å; P152-L155 HydrophobicContact CB-CG 4.41Å; P152-L155 HydrophobicContact CG-CD1 4.26Å; P152-L155 CarbonylContact O-C 3.57Å; P152-L155 WeakPolarHBondContact O-CA 3.47Å; P152-L155 PolarHBondContact O-N 2.94Å; P152-M156 PolarHBondContact O-N 3.14Å; P152-M156 VanDerWaalsContact O-N 3.13Å
153F92.1Very high94.3Very high166 Ų16671.8 Ų71.873%0.72835%0.352SS*.G310 helixtrans-50.8-45.7-174.5-176-92.6000113.1S151 L155 M156S151-F153 PolarHBondContact O-N 2.79Å; F153-L155 PolarHBondContact O-N 3.33Å; F153-L155 VanDerWaalsContact O-N 3.16Å; F153-M156 HydrophobicContact CD2-CE 3.23Å; F153-M156 HydrophobicContact CD2-SD 4Å; F153-M156 HydrophobicContact CE2-CE 3.36Å; F153-M156 HydrophobicContact CG-CE 3.93Å; F153-M156 HydrophobicContact CZ-CE 4.13Å; F153-M156 PolarHBondContact O-N 2.94Å
154P94.3Very high94.3Very high94 Ų9469.7 Ų69.761%0.6134%0.341SS*.G310 helixtrans-66.1-16.5177.5-20.734.6000114.5P152 Y157P152-P154 VanDerWaalsContact C-CD 3.47Å; P152-P154 VanDerWaalsContact C-N 3.33Å; P154-Y157 WeakPolarHBondContact O-CE1 3.3Å
155L95.3Very high94.4Very high44 Ų4465.4 Ų65.423%0.2332%0.32CS..G310 helixtrans-112.17.5-175.3-57.2179.3000113L8 N12 P152 F153 Y157 V158 P159L8-L155 HydrophobicContact CB-CD1 4.47Å; L8-L155 HydrophobicContact CD1-CB 4.25Å; L8-L155 HydrophobicContact CD2-CB 4.48Å; L8-L155 HydrophobicContact CD2-CD1 4.26Å; N12-L155 HydrophobicContact CB-CD1 4.44Å; P152-L155 HydrophobicContact CB-CB 4.35Å; P152-L155 HydrophobicContact CB-CD1 4.34Å; P152-L155 HydrophobicContact CB-CG 4.41Å; P152-L155 HydrophobicContact CG-CD1 4.26Å; P152-L155 CarbonylContact O-C 3.57Å; P152-L155 WeakPolarHBondContact O-CA 3.47Å; P152-L155 PolarHBondContact O-N 2.94Å; F153-L155 PolarHBondContact O-N 3.33Å; F153-L155 VanDerWaalsContact O-N 3.16Å; L155-Y157 PolarHBondContact O-N 3.28Å; L155-Y157 VanDerWaalsContact O-N 3.08Å; L155-V158 HydrophobicContact CB-CG2 4.1Å; L155-V158 HydrophobicContact CD2-CG2 4.12Å; L155-V158 WeakPolarHBondContact O-CB 3Å; L155-V158 WeakPolarHBondContact O-CG2 3.42Å; L155-V158 PolarHBondContact O-N 2.94Å; L155-P159 WeakPolarHBondContact O-CD 3.29Å
156M93.4Very high94.4Very high71 Ų7157.4 Ų57.435%0.3529%0.285SS..THydrogen-bonded Turntrans-59.5-23.2-177.6-73.8-171.5-53.300114.2P152 F153 P159P152-M156 PolarHBondContact O-N 3.14Å; P152-M156 VanDerWaalsContact O-N 3.13Å; F153-M156 HydrophobicContact CD2-CE 3.23Å; F153-M156 HydrophobicContact CD2-SD 4Å; F153-M156 HydrophobicContact CE2-CE 3.36Å; F153-M156 HydrophobicContact CG-CE 3.93Å; F153-M156 HydrophobicContact CZ-CE 4.13Å; F153-M156 PolarHBondContact O-N 2.94Å; M156-P159 WeakPolarHBondContact O-CD 3.47Å
157Y95Very high94.5Very high138 Ų13863.4 Ų63.454%0.54131%0.311SS..THydrogen-bonded Turntrans-81.8-17.8176.667.3-96.2000113.2P154 L155 Y160 L161P154-Y157 WeakPolarHBondContact O-CE1 3.3Å; L155-Y157 PolarHBondContact O-N 3.28Å; L155-Y157 VanDerWaalsContact O-N 3.08Å; Y157-Y160 WeakPolarHBondContact O-CB 3.42Å; Y157-Y160 PolarHBondContact O-N 3.46Å; Y157-L161 HydrophobicContact CD2-CD1 3.52Å; Y157-L161 HydrophobicContact CD2-CG 4.05Å; Y157-L161 HydrophobicContact CE2-CD1 3.77Å; Y157-L161 PolarHBondContact O-N 3.5Å
158V96.7Very high94.6Very high12 Ų1256.3 Ų56.37%0.07328%0.281CS..Hα-helixtrans-64.6-41.7-175.4-179.50000112.8L8 K44 L45 L155 Y160 L161 S162L8-V158 HydrophobicContact CD1-CB 4.13Å; L8-V158 HydrophobicContact CD1-CG1 4.49Å; L8-V158 HydrophobicContact CD2-CB 4.16Å; L8-V158 HydrophobicContact CD2-CG1 3.87Å; K44-V158 WeakPolarHBondContact O-CG1 3.39Å; L45-V158 HydrophobicContact CD2-CG1 4.14Å; L155-V158 HydrophobicContact CB-CG2 4.1Å; L155-V158 HydrophobicContact CD2-CG2 4.12Å; L155-V158 WeakPolarHBondContact O-CB 3Å; L155-V158 WeakPolarHBondContact O-CG2 3.42Å; L155-V158 PolarHBondContact O-N 2.94Å; V158-Y160 PolarHBondContact O-N 3.21Å; V158-L161 PolarHBondContact O-N 3.01Å; V158-S162 VanDerWaalsContact O-CB 3.31Å; V158-S162 WeakPolarHBondContact O-CB 3.28Å; V158-S162 PolarHBondContact O-N 3.36Å; V158-S162 PolarHBondContact O-OG 3.2Å
159P96.1Very high94.4Very high2 Ų255 Ų551%0.01328%0.276CS..Hα-helixtrans-55.4-40.5173.4-25.735000112.4A4 L8 L155 M156 S162 M163 M184A4-P159 HydrophobicContact CB-CB 3.72Å; A4-P159 HydrophobicContact CB-CG 3.74Å; L8-P159 HydrophobicContact CD1-CG 3.83Å; L155-P159 WeakPolarHBondContact O-CD 3.29Å; M156-P159 WeakPolarHBondContact O-CD 3.47Å; P159-S162 PolarHBondContact O-N 2.95Å; P159-M163 WeakPolarHBondContact O-CB 3.33Å; P159-M163 VanDerWaalsContact O-CG 3.3Å; P159-M163 WeakPolarHBondContact O-CG 3.42Å; P159-M163 PolarHBondContact O-N 3.32Å; P159-M184 HydrophobicContact CB-CE 3.79Å
160Y95.9Very high94.4Very high47 Ų4753.6 Ų53.618%0.18427%0.269CS..Hα-helixtrans-65-52.1177-80-93.7000112.1Y157 V158 S162 M163 I164 M178 Y179 M184 Y185Y157-Y160 WeakPolarHBondContact O-CB 3.42Å; Y157-Y160 PolarHBondContact O-N 3.46Å; V158-Y160 PolarHBondContact O-N 3.21Å; Y160-S162 PolarHBondContact O-N 3.03Å; Y160-M163 PolarHBondContact O-N 3.13Å; Y160-M163 VanDerWaalsContact O-N 3.15Å; Y160-I164 WeakPolarHBondContact O-CG1 3.43Å; Y160-I164 PolarHBondContact O-N 3.32Å; Y160-M178 HydrophobicContact CD1-CB 4.47Å; Y160-M178 HydrophobicContact CD1-CE 3.81Å; Y160-M178 HydrophobicContact CE1-CB 4.14Å; Y160-M178 HydrophobicContact CE1-CE 4.45Å; Y160-M178 VanDerWaalsContact CZ-O 3.31Å; Y160-M178 PolarHBondContact OH-O 3.44Å; Y160-Y179 HydrophobicContact CE1-CD1 4.24Å; Y160-Y179 HydrophobicContact CE1-CE1 4.33Å; Y160-M184 HydrophobicContact CD2-CE 4.13Å; Y160-M184 HydrophobicContact CE2-CE 4.27Å; Y160-M184 HydrophobicContact CG-CE 4.27Å; Y160-Y185 AromaticContact CE2-CE1 3.89Å; Y160-Y185 HydrophobicContact CE2-CE1 3.89Å; Y160-Y185 PolarHBondContact OH-OH 3.18Å
161L96.2Very high94.3Very high78 Ų7853.8 Ų53.841%0.40827%0.268SS..Hα-helixtrans-62.5-32.9178.5-66.6-173.4000112.7K44 Y157 V158 S165K44-L161 HydrophobicContact CD-CB 4.4Å; K44-L161 PolarHBondContact NZ-O 3.15Å; Y157-L161 HydrophobicContact CD2-CD1 3.52Å; Y157-L161 HydrophobicContact CD2-CG 4.05Å; Y157-L161 HydrophobicContact CE2-CD1 3.77Å; Y157-L161 PolarHBondContact O-N 3.5Å; V158-L161 PolarHBondContact O-N 3.01Å; L161-S165 PolarHBondContact O-N 3.45Å; L161-S165 PolarHBondContact O-OG 3.46Å
162S96.2Very high94.4Very high5 Ų562.5 Ų62.54%0.03530%0.299CS..Hα-helixtrans-66.9-47.1175.3-55.90000109.9V158 P159 Y160 I164 S165V158-S162 VanDerWaalsContact O-CB 3.31Å; V158-S162 WeakPolarHBondContact O-CB 3.28Å; V158-S162 PolarHBondContact O-N 3.36Å; V158-S162 PolarHBondContact O-OG 3.2Å; P159-S162 PolarHBondContact O-N 2.95Å; Y160-S162 PolarHBondContact O-N 3.03Å; S162-I164 PolarHBondContact O-N 3.24Å; S162-S165 WeakPolarHBondContact O-CB 3.3Å; S162-S165 PolarHBondContact O-N 2.91Å; S162-S165 VanDerWaalsContact O-N 3.08Å; S162-S165 PolarHBondContact O-OG 3.3Å; S162-S165 VanDerWaalsContact O-OG 3.05Å
163M95.6Very high94.4Very high5 Ų566.5 Ų66.53%0.02532%0.315CS..Hα-helixtrans-64.1-37.5176.7-73.6-54.1-60.900113.9M1 P159 Y160 S165 H166 R174 M178 M184M1-M163 HydrophobicContact CB-CE 3.99Å; M1-M163 HydrophobicContact CB-CG 4.32Å; M1-M163 HydrophobicContact CB-SD 3.47Å; M1-M163 WeakPolarHBondContact CB-SD 3.39Å; M1-M163 HydrophobicContact CG-SD 4.35Å; M1-M163 PolarHBondContact N-SD 3.18Å; M1-M163 VanDerWaalsContact N-SD 3.41Å; M1-M163 HydrophobicContact SD-CE 4.22Å; P159-M163 WeakPolarHBondContact O-CB 3.33Å; P159-M163 VanDerWaalsContact O-CG 3.3Å; P159-M163 WeakPolarHBondContact O-CG 3.42Å; P159-M163 PolarHBondContact O-N 3.32Å; Y160-M163 PolarHBondContact O-N 3.13Å; Y160-M163 VanDerWaalsContact O-N 3.15Å; M163-S165 PolarHBondContact O-N 3.33Å; M163-S165 VanDerWaalsContact O-N 3.16Å; M163-H166 WeakPolarHBondContact O-CB 3.2Å; M163-H166 PolarHBondContact O-N 2.86Å; M163-R174 HydrophobicContact CE-CG 4.03Å; M163-M178 HydrophobicContact CB-CE 3.86Å; M163-M178 HydrophobicContact CB-CG 4.06Å; M163-M178 HydrophobicContact CB-SD 3.65Å; M163-M178 HydrophobicContact CG-CG 4.25Å; M163-M178 HydrophobicContact CG-SD 4.46Å; M163-M184 HydrophobicContact CG-CE 4.05Å; M163-M184 HydrophobicContact CG-SD 4.25Å
164I96Very high94.6Very high71 Ų7160.9 Ų60.936%0.36429%0.289SS..Hα-helixtrans-62.2-21.5175.3-69.4168.7000111.8Y160 S162 H166 M178Y160-I164 WeakPolarHBondContact O-CG1 3.43Å; Y160-I164 PolarHBondContact O-N 3.32Å; S162-I164 PolarHBondContact O-N 3.24Å; I164-H166 VanDerWaalsContact C-N 3.25Å; I164-H166 PolarHBondContact O-N 2.89Å; I164-M178 HydrophobicContact CG1-CE 3.96Å
165S94.4Very high94.6Very high15 Ų1560.9 Ų60.911%0.10528%0.277CS..THydrogen-bonded Turntrans-69.6-23.6174.8-39.90000112.7E37 K44 L161 S162 M163 K167E37-S165 WeakPolarHBondContact CB-O 3.5Å; E37-S165 WeakPolarHBondContact CG-O 3.37Å; K44-S165 PolarHBondContact NZ-OG 3.34Å; L161-S165 PolarHBondContact O-N 3.45Å; L161-S165 PolarHBondContact O-OG 3.46Å; S162-S165 WeakPolarHBondContact O-CB 3.3Å; S162-S165 PolarHBondContact O-N 2.91Å; S162-S165 VanDerWaalsContact O-N 3.08Å; S162-S165 PolarHBondContact O-OG 3.3Å; S162-S165 VanDerWaalsContact O-OG 3.05Å; M163-S165 PolarHBondContact O-N 3.33Å; M163-S165 VanDerWaalsContact O-N 3.16Å; S165-K167 PolarHBondContact O-N 2.95Å; S165-K167 VanDerWaalsContact O-N 3.08Å
166H93.8Very high94.5Very high20 Ų2062.6 Ų62.69%0.09329%0.286CS..  trans-85.856.1179.8-67.3-77.9000112.2E37 A41 M163 I164 S168 Q169 L170E37-H166 WeakPolarHBondContact OE2-CA 3.43Å; A41-H166 VanDerWaalsContact CB-NE2 3.34Å; A41-H166 WeakPolarHBondContact CB-NE2 3.1Å; M163-H166 WeakPolarHBondContact O-CB 3.2Å; M163-H166 PolarHBondContact O-N 2.86Å; I164-H166 VanDerWaalsContact C-N 3.25Å; I164-H166 PolarHBondContact O-N 2.89Å; H166-S168 VanDerWaalsContact C-N 3.25Å; H166-S168 PolarHBondContact O-N 3.42Å; H166-Q169 HydrophobicContact CB-CB 4.27Å; H166-Q169 PolarHBondContact O-N 3.14Å; H166-L170 WeakPolarHBondContact O-CG 3.35Å; H166-L170 PolarHBondContact O-N 3.43Å
167K94.2Very high94.6Very high165 Ų16560 Ų6072%0.71727%0.272SS*.G310 helixtrans-53.9-41.8-174.4-64.5-177.5-178.8179.80112.2E37 S165 Q169 L170E37-K167 WeakPolarHBondContact OE1-CB 3.27Å; E37-K167 PolarHBondContact OE1-N 2.94Å; S165-K167 PolarHBondContact O-N 2.95Å; S165-K167 VanDerWaalsContact O-N 3.08Å; K167-Q169 PolarHBondContact O-N 3Å; K167-Q169 VanDerWaalsContact O-N 3.11Å; K167-L170 PolarHBondContact O-N 3.08Å
168S93.3Very high94.6Very high27 Ų2753.4 Ų53.419%0.18925%0.247CC..G310 helixtrans-63.4-14.3177.9760000114.5R34 E37 H166R34-S168 WeakPolarHBondContact CG-OG 3.43Å; R34-S168 PolarHBondContact NE-OG 3.32Å; E37-S168 WeakPolarHBondContact OE1-CB 3.41Å; E37-S168 PolarHBondContact OE1-N 3.28Å; E37-S168 WeakPolarHBondContact OE2-CB 3.32Å; E37-S168 PolarHBondContact OE2-N 3.04Å; E37-S168 PolarHBondContact OE2-OG 3.41Å; H166-S168 VanDerWaalsContact C-N 3.25Å; H166-S168 PolarHBondContact O-N 3.42Å
169Q90.8Very high94.4Very high48 Ų4858.9 Ų58.922%0.22427%0.267CS..G310 helixtrans-115.8-1.4-178.8-59.4-170.7-3500113.7R34 H166 K167 V171R34-Q169 HydrophobicContact CG-CG 4.2Å; H166-Q169 HydrophobicContact CB-CB 4.27Å; H166-Q169 PolarHBondContact O-N 3.14Å; K167-Q169 PolarHBondContact O-N 3Å; K167-Q169 VanDerWaalsContact O-N 3.11Å; Q169-V171 PolarHBondContact O-N 2.9Å
170L93Very high94.3Very high29 Ų2964.4 Ų64.415%0.15229%0.291CS..  trans-8355-178.5-75.3170.3000113.2H166 K167 R174 W175 M178H166-L170 WeakPolarHBondContact O-CG 3.35Å; H166-L170 PolarHBondContact O-N 3.43Å; K167-L170 PolarHBondContact O-N 3.08Å; L170-R174 HydrophobicContact CD2-CB 4.49Å; L170-R174 HydrophobicContact CD2-CG 4.01Å; L170-W175 HydrophobicContact CB-CZ2 4.39Å; L170-W175 HydrophobicContact CD1-CZ2 4.18Å; L170-W175 HydrophobicContact CD2-CZ2 4.46Å; L170-W175 PolarHBondContact O-NE1 3.13Å; L170-W175 VanDerWaalsContact O-NE1 3.13Å; L170-M178 HydrophobicContact CD2-SD 3.57Å; L170-M178 VanDerWaalsContact CD2-SD 3.57Å
171V92.9Very high94.3Very high67 Ų6762.1 Ų62.141%0.40628%0.282SS..  trans-70.8161.2167.6-65.50000111.2Q169 F173 R174 W175Q169-V171 PolarHBondContact O-N 2.9Å; V171-F173 VanDerWaalsContact C-N 3.29Å; V171-F173 HydrophobicContact CB-CD1 4.42Å; V171-F173 HydrophobicContact CB-CE1 4.13Å; V171-F173 HydrophobicContact CG2-CD1 3.69Å; V171-F173 HydrophobicContact CG2-CD2 4.15Å; V171-F173 HydrophobicContact CG2-CE1 3.21Å; V171-F173 HydrophobicContact CG2-CE2 3.72Å; V171-F173 HydrophobicContact CG2-CG 4.15Å; V171-F173 HydrophobicContact CG2-CZ 3.23Å; V171-F173 PolarHBondContact O-N 2.62Å; V171-F173 VanDerWaalsContact O-N 3.1Å; V171-R174 HydrophobicContact CG2-CB 4.37Å; V171-R174 WeakPolarHBondContact O-CA 3.44Å; V171-R174 WeakPolarHBondContact O-CB 3.35Å; V171-R174 PolarHBondContact O-N 3.43Å; V171-W175 PolarHBondContact O-N 2.9Å
172W95.6Very high94.3Very high190 Ų19058.5 Ų58.572%0.7226%0.263SS*.Hα-helixtrans-49.8-42.3-17168.2-91.9000114.5R174 W175 L176W172-R174 VanDerWaalsContact C-N 3.26Å; W172-R174 PolarHBondContact O-N 3.19Å; W172-W175 WeakPolarHBondContact O-CB 3.28Å; W172-W175 PolarHBondContact O-N 3.22Å; W172-L176 HydrophobicContact CE3-CD1 3.74Å; W172-L176 HydrophobicContact CZ3-CD1 3.52Å; W172-L176 PolarHBondContact O-N 2.77Å
173F92.7Very high94.2Very high103 Ų10358.5 Ų58.545%0.45226%0.262SS..Hα-helixtrans-71.4-21.1179.763.3-102000113V171 L176 Y177V171-F173 VanDerWaalsContact C-N 3.29Å; V171-F173 HydrophobicContact CB-CD1 4.42Å; V171-F173 HydrophobicContact CB-CE1 4.13Å; V171-F173 HydrophobicContact CG2-CD1 3.69Å; V171-F173 HydrophobicContact CG2-CD2 4.15Å; V171-F173 HydrophobicContact CG2-CE1 3.21Å; V171-F173 HydrophobicContact CG2-CE2 3.72Å; V171-F173 HydrophobicContact CG2-CG 4.15Å; V171-F173 HydrophobicContact CG2-CZ 3.23Å; V171-F173 PolarHBondContact O-N 2.62Å; V171-F173 VanDerWaalsContact O-N 3.1Å; F173-L176 PolarHBondContact O-N 3.14Å; F173-Y177 PolarHBondContact O-N 3.4Å
174R94.7Very high94.2Very high47 Ų4758.2 Ų58.218%0.17726%0.261CS..Hα-helixtrans-70.6-35.4173.3-164.468.461.5167.4-0111.1M1 M163 L170 V171 W172 Y177 M178M1-R174 PolarHBondContact SD-NH1 3.26Å; M163-R174 HydrophobicContact CE-CG 4.03Å; L170-R174 HydrophobicContact CD2-CB 4.49Å; L170-R174 HydrophobicContact CD2-CG 4.01Å; V171-R174 HydrophobicContact CG2-CB 4.37Å; V171-R174 WeakPolarHBondContact O-CA 3.44Å; V171-R174 WeakPolarHBondContact O-CB 3.35Å; V171-R174 PolarHBondContact O-N 3.43Å; W172-R174 VanDerWaalsContact C-N 3.26Å; W172-R174 PolarHBondContact O-N 3.19Å; R174-Y177 WeakPolarHBondContact O-CB 3.19Å; R174-Y177 PolarHBondContact O-N 3Å; R174-M178 WeakPolarHBondContact O-CG 2.96Å; R174-M178 PolarHBondContact O-N 3.1Å
175W95Very high94.1Very high94 Ų9458.1 Ų58.136%0.35626%0.257SS..Hα-helixtrans-62-48.2171.7-68.196000110.7L170 V171 W172 Y177 M178 Y179L170-W175 HydrophobicContact CB-CZ2 4.39Å; L170-W175 HydrophobicContact CD1-CZ2 4.18Å; L170-W175 HydrophobicContact CD2-CZ2 4.46Å; L170-W175 PolarHBondContact O-NE1 3.13Å; L170-W175 VanDerWaalsContact O-NE1 3.13Å; V171-W175 PolarHBondContact O-N 2.9Å; W172-W175 WeakPolarHBondContact O-CB 3.28Å; W172-W175 PolarHBondContact O-N 3.22Å; W175-Y177 VanDerWaalsContact C-N 3.27Å; W175-Y177 PolarHBondContact O-N 3.33Å; W175-M178 HydrophobicContact CZ3-CE 4.44Å; W175-M178 PolarHBondContact O-N 2.66Å; W175-M178 VanDerWaalsContact O-N 3.08Å; W175-Y179 HydrophobicContact CB-CE2 4.35Å; W175-Y179 HydrophobicContact CE3-CE2 4.15Å; W175-Y179 WeakPolarHBondContact O-CD2 3.31Å; W175-Y179 PolarHBondContact O-N 3.12Å; W175-Y179 VanDerWaalsContact O-N 3.12Å
176L94.1Very high94.1Very high80 Ų8057.9 Ų57.942%0.41925%0.253SS..Hα-helixtrans-56.7-43173.8-63.5177.7000111.8W172 F173 M178 Y179 F180W172-L176 HydrophobicContact CE3-CD1 3.74Å; W172-L176 HydrophobicContact CZ3-CD1 3.52Å; W172-L176 PolarHBondContact O-N 2.77Å; F173-L176 PolarHBondContact O-N 3.14Å; L176-M178 VanDerWaalsContact C-N 3.35Å; L176-M178 PolarHBondContact O-N 3.4Å; L176-Y179 PolarHBondContact O-N 3.21Å; L176-F180 HydrophobicContact CB-CD2 4.36Å; L176-F180 HydrophobicContact CD2-CD2 4.27Å; L176-F180 HydrophobicContact CD2-CE2 3.89Å; L176-F180 WeakPolarHBondContact O-CB 3.28Å; L176-F180 VanDerWaalsContact O-CD2 3.28Å; L176-F180 WeakPolarHBondContact O-CD2 3.21Å; L176-F180 PolarHBondContact O-N 3.02Å
177Y94.8Very high94.3Very high16 Ų1657 Ų576%0.06325%0.249CC..Hα-helixtrans-57.9-47175-177.8-76.8000112M1 F2 Y132 F173 R174 W175 Y179 S181 Y183 M184M1-Y177 HydrophobicContact CB-CE1 3.83Å; M1-Y177 HydrophobicContact CE-CD1 3.26Å; M1-Y177 HydrophobicContact CE-CD2 3.71Å; M1-Y177 HydrophobicContact CE-CE1 3.12Å; M1-Y177 HydrophobicContact CE-CE2 3.56Å; M1-Y177 HydrophobicContact CE-CG 3.57Å; M1-Y177 HydrophobicContact CG-CE1 4.4Å; F2-Y177 WeakPolarHBondContact CD1-OH 3.47Å; F2-Y177 HydrophobicContact CE1-CE2 4.05Å; F2-Y177 AromaticContact CE1-CZ 3.85Å; F2-Y177 VanDerWaalsContact CE1-OH 3.27Å; F2-Y177 WeakPolarHBondContact CE1-OH 3.39Å; Y132-Y177 HydrophobicContact CE1-CD2 4.24Å; F173-Y177 PolarHBondContact O-N 3.4Å; R174-Y177 WeakPolarHBondContact O-CB 3.19Å; R174-Y177 PolarHBondContact O-N 3Å; W175-Y177 VanDerWaalsContact C-N 3.27Å; W175-Y177 PolarHBondContact O-N 3.33Å; Y177-Y179 VanDerWaalsContact C-N 3.29Å; Y177-Y179 PolarHBondContact O-N 3.21Å; Y177-S181 VanDerWaalsContact CE2-OG 3.29Å; Y177-S181 WeakPolarHBondContact CE2-OG 3Å; Y177-S181 VanDerWaalsContact CZ-CB 3.5Å; Y177-S181 WeakPolarHBondContact O-CA 3.35Å; Y177-S181 WeakPolarHBondContact O-CB 3.33Å; Y177-S181 PolarHBondContact O-N 3.5Å; Y177-S181 PolarHBondContact OH-OG 2.81Å; Y177-Y183 WeakPolarHBondContact OH-CB 3.47Å; Y177-M184 HydrophobicContact CD1-CG 4.4Å; Y177-M184 HydrophobicContact CD1-SD 4.4Å; Y177-M184 HydrophobicContact CE1-CG 4.07Å; Y177-M184 HydrophobicContact CE1-SD 4.05Å
178M94.9Very high94.4Very high1 Ų149.3 Ų49.31%0.00522%0.217CC..Hα-helixtrans-60.4-40.4-178.5-72.7167.456.500112Y160 M163 I164 L170 R174 W175 L176 M184Y160-M178 HydrophobicContact CD1-CB 4.47Å; Y160-M178 HydrophobicContact CD1-CE 3.81Å; Y160-M178 HydrophobicContact CE1-CB 4.14Å; Y160-M178 HydrophobicContact CE1-CE 4.45Å; Y160-M178 VanDerWaalsContact CZ-O 3.31Å; Y160-M178 PolarHBondContact OH-O 3.44Å; M163-M178 HydrophobicContact CB-CE 3.86Å; M163-M178 HydrophobicContact CB-CG 4.06Å; M163-M178 HydrophobicContact CB-SD 3.65Å; M163-M178 HydrophobicContact CG-CG 4.25Å; M163-M178 HydrophobicContact CG-SD 4.46Å; I164-M178 HydrophobicContact CG1-CE 3.96Å; L170-M178 HydrophobicContact CD2-SD 3.57Å; L170-M178 VanDerWaalsContact CD2-SD 3.57Å; R174-M178 WeakPolarHBondContact O-CG 2.96Å; R174-M178 PolarHBondContact O-N 3.1Å; W175-M178 HydrophobicContact CZ3-CE 4.44Å; W175-M178 PolarHBondContact O-N 2.66Å; W175-M178 VanDerWaalsContact O-N 3.08Å; L176-M178 VanDerWaalsContact C-N 3.35Å; L176-M178 PolarHBondContact O-N 3.4Å; M178-M184 HydrophobicContact CB-CE 4.27Å; M178-M184 HydrophobicContact CG-CE 4.15Å; M178-M184 WeakPolarHBondContact O-CG 3.45Å
179Y92.6Very high94.5Very high127 Ų12749.6 Ų49.650%0.49822%0.216SC..Hα-helixtrans-76.7-41.7-178.9-67.7-62.9000113.6Y160 W175 L176 Y177 Y185Y160-Y179 HydrophobicContact CE1-CD1 4.24Å; Y160-Y179 HydrophobicContact CE1-CE1 4.33Å; W175-Y179 HydrophobicContact CB-CE2 4.35Å; W175-Y179 HydrophobicContact CE3-CE2 4.15Å; W175-Y179 WeakPolarHBondContact O-CD2 3.31Å; W175-Y179 PolarHBondContact O-N 3.12Å; W175-Y179 VanDerWaalsContact O-N 3.12Å; L176-Y179 PolarHBondContact O-N 3.21Å; Y177-Y179 VanDerWaalsContact C-N 3.29Å; Y177-Y179 PolarHBondContact O-N 3.21Å; Y179-Y185 PolarHBondContact O-OH 2.82Å
180F94Very high94.7Very high117 Ų11749.8 Ų49.851%0.51322%0.22SC..Hα-helixtrans-103.6-18.4-168.3-64.1-67.7000113.8Y132 L176 V182Y132-F180 WeakPolarHBondContact CA-O 3.46Å; Y132-F180 HydrophobicContact CD1-CB 3.87Å; L176-F180 HydrophobicContact CB-CD2 4.36Å; L176-F180 HydrophobicContact CD2-CD2 4.27Å; L176-F180 HydrophobicContact CD2-CE2 3.89Å; L176-F180 WeakPolarHBondContact O-CB 3.28Å; L176-F180 VanDerWaalsContact O-CD2 3.28Å; L176-F180 WeakPolarHBondContact O-CD2 3.21Å; L176-F180 PolarHBondContact O-N 3.02Å; F180-V182 PolarHBondContact O-N 2.81Å
181S95.7Very high94.9Very high0 Ų054.5 Ų54.50%024%0.236CC..  trans-76.6125.7-172.9-165.40000112.7K131 Y177 Y183 M184 Y185K131-S181 CarbonylContact O-C 3.57Å; K131-S181 VanDerWaalsContact O-CA 3.26Å; K131-S181 WeakPolarHBondContact O-CA 3.34Å; Y177-S181 VanDerWaalsContact CE2-OG 3.29Å; Y177-S181 WeakPolarHBondContact CE2-OG 3Å; Y177-S181 VanDerWaalsContact CZ-CB 3.5Å; Y177-S181 WeakPolarHBondContact O-CA 3.35Å; Y177-S181 WeakPolarHBondContact O-CB 3.33Å; Y177-S181 PolarHBondContact O-N 3.5Å; Y177-S181 PolarHBondContact OH-OG 2.81Å; S181-Y183 PolarHBondContact O-N 3.13Å; S181-Y183 VanDerWaalsContact O-N 3.15Å; S181-Y183 WeakPolarHBondContact OG-CD2 3.5Å; S181-M184 WeakPolarHBondContact O-CB 3.1Å; S181-M184 PolarHBondContact O-N 3.32Å; S181-M184 VanDerWaalsContact O-N 3.08Å; S181-Y185 WeakPolarHBondContact O-CD2 3.05Å
182V95.5Very high94.9Very high2 Ų254 Ų541%0.01223%0.227CC..G310 helixtrans-57.4-29.7175.3-60.10000113V126 R130 K131 D137 F180 M184 Y185 K186V126-V182 HydrophobicContact CG2-CG2 4.13Å; R130-V182 WeakPolarHBondContact O-CG1 3.46Å; K131-V182 PolarHBondContact O-N 2.75Å; D137-V182 HydrophobicContact CB-CG1 3.83Å; D137-V182 WeakPolarHBondContact OD2-CG1 3.34Å; F180-V182 PolarHBondContact O-N 2.81Å; V182-M184 PolarHBondContact O-N 3.08Å; V182-M184 VanDerWaalsContact O-N 3.15Å; V182-Y185 PolarHBondContact O-N 3.46Å; V182-K186 PolarHBondContact O-N 3.03Å
183Y95.7Very high94.5Very high4 Ų449.1 Ų49.12%0.01621%0.212CC..G310 helixtrans-66.7-14.4179.4-62.5-74.3000114.2P5 V95 L123 Q124 S125 V126 K131 Y177 S181 Y185 K186P5-Y183 VanDerWaalsContact CD-O 3.23Å; P5-Y183 WeakPolarHBondContact CD-O 3.31Å; P5-Y183 WeakPolarHBondContact CG-O 3.31Å; V95-Y183 HydrophobicContact CB-CE2 4.49Å; V95-Y183 HydrophobicContact CG1-CD2 3.83Å; V95-Y183 HydrophobicContact CG1-CE1 4.42Å; V95-Y183 HydrophobicContact CG1-CE2 3.37Å; V95-Y183 HydrophobicContact CG2-CE1 4.04Å; V95-Y183 HydrophobicContact CG2-CE2 4.42Å; L123-Y183 HydrophobicContact CD1-CD1 4.11Å; L123-Y183 HydrophobicContact CD1-CE1 3.97Å; L123-Y183 HydrophobicContact CD2-CD1 3.96Å; L123-Y183 HydrophobicContact CD2-CE1 4.01Å; L123-Y183 HydrophobicContact CG-CD1 4.36Å; L123-Y183 HydrophobicContact CG-CE1 4.04Å; Q124-Y183 PolarHBondContact O-OH 3.44Å; S125-Y183 WeakPolarHBondContact CA-OH 3.35Å; V126-Y183 HydrophobicContact CG2-CE2 4.19Å; V126-Y183 PolarHBondContact N-OH 3.24Å; K131-Y183 HydrophobicContact CD-CE2 4.29Å; K131-Y183 HydrophobicContact CG-CD2 4.2Å; K131-Y183 HydrophobicContact CG-CE2 3.91Å; Y177-Y183 WeakPolarHBondContact OH-CB 3.47Å; S181-Y183 PolarHBondContact O-N 3.13Å; S181-Y183 VanDerWaalsContact O-N 3.15Å; S181-Y183 WeakPolarHBondContact OG-CD2 3.5Å; Y183-Y185 PolarHBondContact O-N 3.38Å; Y183-K186 WeakPolarHBondContact CA-O 3.46Å
184M95.2Very high93.2Very high0 Ų048.4 Ų48.40%021%0.21CC..G310 helixtrans-71.9-19.2170.7-66.6-66.4-65.900112.1M1 P159 Y160 M163 Y177 M178 S181 V182M1-M184 HydrophobicContact CB-SD 4.39Å; P159-M184 HydrophobicContact CB-CE 3.79Å; Y160-M184 HydrophobicContact CD2-CE 4.13Å; Y160-M184 HydrophobicContact CE2-CE 4.27Å; Y160-M184 HydrophobicContact CG-CE 4.27Å; M163-M184 HydrophobicContact CG-CE 4.05Å; M163-M184 HydrophobicContact CG-SD 4.25Å; Y177-M184 HydrophobicContact CD1-CG 4.4Å; Y177-M184 HydrophobicContact CD1-SD 4.4Å; Y177-M184 HydrophobicContact CE1-CG 4.07Å; Y177-M184 HydrophobicContact CE1-SD 4.05Å; M178-M184 HydrophobicContact CB-CE 4.27Å; M178-M184 HydrophobicContact CG-CE 4.15Å; M178-M184 WeakPolarHBondContact O-CG 3.45Å; S181-M184 WeakPolarHBondContact O-CB 3.1Å; S181-M184 PolarHBondContact O-N 3.32Å; S181-M184 VanDerWaalsContact O-N 3.08Å; V182-M184 PolarHBondContact O-N 3.08Å; V182-M184 VanDerWaalsContact O-N 3.15Å
185Y93.5Very high91.4Very high69 Ų6955.2 Ų55.227%0.27124%0.237SC..THydrogen-bonded Turntrans-125.3-30.7-170-50.8-77.8000113.7P5 C150 S151 Y160 Y179 S181 V182 Y183P5-Y185 VanDerWaalsContact CG-C 3.47Å; C150-Y185 CarbonylContact C-O 3.58Å; C150-Y185 VanDerWaalsContact CA-O 3.24Å; C150-Y185 WeakPolarHBondContact CA-O 3.41Å; S151-Y185 PolarHBondContact N-O 3.38Å; Y160-Y185 AromaticContact CE2-CE1 3.89Å; Y160-Y185 HydrophobicContact CE2-CE1 3.89Å; Y160-Y185 PolarHBondContact OH-OH 3.18Å; Y179-Y185 PolarHBondContact O-OH 2.82Å; S181-Y185 WeakPolarHBondContact O-CD2 3.05Å; V182-Y185 PolarHBondContact O-N 3.46Å; Y183-Y185 PolarHBondContact O-N 3.38Å
186K94.5Very high88.7Confident9 Ų958.8 Ų58.84%0.03928%0.277CS..EExtended strand (participates in β ladder)trans-142.3138.7-170.2-168.2-169.375.5169.70111.7D137 S141 F148 I149 V182 Y183D137-K186 IonicContact OD1-NZ 3.65Å; D137-K186 PolarHBondContact OD1-NZ 3.31Å; D137-K186 WeakPolarHBondContact OD2-CE 3.13Å; D137-K186 IonicContact OD2-NZ 3.18Å; D137-K186 PolarHBondContact OD2-NZ 2.94Å; S141-K186 PolarHBondContact OG-NZ 2.86Å; F148-K186 HydrophobicContact CB-CD 3.75Å; F148-K186 HydrophobicContact CB-CG 3.76Å; F148-K186 HydrophobicContact CD1-CD 4.2Å; F148-K186 HydrophobicContact CD2-CD 3.5Å; F148-K186 VanDerWaalsContact CD2-CD 3.5Å; F148-K186 HydrophobicContact CD2-CG 3.63Å; F148-K186 HydrophobicContact CE2-CD 4.09Å; F148-K186 HydrophobicContact CE2-CG 4.49Å; F148-K186 HydrophobicContact CG-CD 3.56Å; F148-K186 HydrophobicContact CG-CG 3.91Å; I149-K186 CarbonylContact O-C 3.59Å; I149-K186 VanDerWaalsContact O-CA 3.27Å; I149-K186 WeakPolarHBondContact O-CA 3.49Å; V182-K186 PolarHBondContact O-N 3.03Å; Y183-K186 WeakPolarHBondContact CA-O 3.46Å
187N96.7Very high88.4Confident1 Ų157.8 Ų57.81%0.00527%0.27CS..EExtended strand (participates in β ladder)trans-127.9137.2170.6-69.4164.6000110.4F2 F3 P5 T6 L123 F148 I149 I189F2-N187 PolarHBondContact O-ND2 3.38Å; F2-N187 PolarHBondContact O-OD1 2.83Å; F3-N187 WeakPolarHBondContact CA-OD1 3.3Å; P5-N187 HydrophobicContact CB-CB 4.34Å; P5-N187 WeakPolarHBondContact CD-OD1 3.28Å; T6-N187 WeakPolarHBondContact CB-OD1 3.39Å; T6-N187 PolarHBondContact N-OD1 3.22Å; T6-N187 VanDerWaalsContact N-OD1 3.13Å; T6-N187 VanDerWaalsContact OG1-CB 3.25Å; T6-N187 WeakPolarHBondContact OG1-CB 3.29Å; T6-N187 PolarHBondContact OG1-OD1 3.09Å; L123-N187 HydrophobicContact CD1-CB 3.74Å; F148-N187 CarbonylContact C-O 3.5Å; F148-N187 WeakPolarHBondContact CA-O 3.37Å; I149-N187 PolarHBondContact N-O 2.81Å; I149-N187 PolarHBondContact O-N 3.44Å; N187-I189 HydrophobicContact CB-CD1 4.2Å; N187-I189 HydrophobicContact CB-CG1 4.19Å
188C96.3Very high88.1Confident5 Ų559.9 Ų59.93%0.03428%0.28CS..  trans-101.6109.6165.6-55.60000107.1Q124Q124-C188 HydrophobicContact CB-CB 4.21Å; Q124-C188 PolarHBondContact N-O 3.48Å
189I96.9Very high87.7Confident33 Ų3363.2 Ų63.217%0.16930%0.296CS..EExtended strand (participates in β ladder)trans-109.5119.5-177.4-58.9-62.8000107.8T6 I88 F121 V122 L123 I149 N187T6-I189 HydrophobicContact CG2-CD1 4.32Å; T6-I189 HydrophobicContact CG2-CG1 4.05Å; T6-I189 WeakPolarHBondContact OG1-CD1 3.29Å; T6-I189 WeakPolarHBondContact OG1-CG1 3.31Å; I88-I189 HydrophobicContact CG2-CD1 4.31Å; F121-I189 HydrophobicContact CB-CG2 3.71Å; F121-I189 HydrophobicContact CD1-CG2 4.18Å; F121-I189 HydrophobicContact CG-CG2 4.34Å; V122-I189 WeakPolarHBondContact O-CA 3.2Å; L123-I189 HydrophobicContact CB-CD1 3.92Å; L123-I189 HydrophobicContact CD1-CD1 3.83Å; I149-I189 HydrophobicContact CD1-CG1 4.36Å; N187-I189 HydrophobicContact CB-CD1 4.2Å; N187-I189 HydrophobicContact CB-CG1 4.19Å
190V95.3Very high87.4Confident52 Ų5259.5 Ų59.532%0.31528%0.284SS..EExtended strand (participates in β ladder)trans-113141.9177.9-63.80000110.7F121 V122 Q124 Y192F121-V190 CarbonylContact C-O 3.57Å; F121-V190 VanDerWaalsContact CA-O 3.31Å; F121-V190 WeakPolarHBondContact CA-O 3.25Å; V122-V190 HydrophobicContact CG2-CG2 3.5Å; V122-V190 PolarHBondContact N-O 3.3Å; V122-V190 PolarHBondContact O-N 3.11Å; Q124-V190 VanDerWaalsContact CD-CG1 3.45Å; Q124-V190 HydrophobicContact CG-CB 4.44Å; Q124-V190 HydrophobicContact CG-CG1 3.89Å; Q124-V190 HydrophobicContact CG-CG2 3.73Å; V190-Y192 PolarHBondContact O-N 3.02Å
191R95.6Very high87Confident127 Ų12755.9 Ų55.948%0.47927%0.269SS..EExtended strand (participates in β ladder)trans-68.6130.7171-169.6179.1-174.5-137.46.3108.6Q119 F121 E193Q119-R191 VanDerWaalsContact OE1-NE 3.16Å; F121-R191 HydrophobicContact CD1-CB 3.92Å; F121-R191 HydrophobicContact CD1-CG 4.31Å; F121-R191 HydrophobicContact CE1-CB 3.75Å; F121-R191 HydrophobicContact CE1-CG 3.91Å; F121-R191 HydrophobicContact CZ-CG 4.24Å; R191-E193 HydrophobicContact CB-CG 4.44Å; R191-E193 HydrophobicContact CG-CG 4.26Å; R191-E193 IonicContact NH1-OE1 2.85Å; R191-E193 PolarHBondContact NH1-OE1 3.11Å; R191-E193 PolarHBondContact O-N 3.06Å
192Y94.5Very high86.4Confident57 Ų5759.6 Ų59.622%0.22429%0.287CS..  trans-74.9108.7169.4178-112.4000108.5K109 C112 L120 V190K109-Y192 HydrophobicContact CB-CE1 4.14Å; K109-Y192 HydrophobicContact CB-CE2 4.25Å; K109-Y192 HydrophobicContact CD-CD2 4.18Å; K109-Y192 HydrophobicContact CD-CE2 3.81Å; K109-Y192 HydrophobicContact CG-CD1 4.45Å; K109-Y192 HydrophobicContact CG-CD2 3.97Å; K109-Y192 HydrophobicContact CG-CE1 4.25Å; K109-Y192 HydrophobicContact CG-CE2 3.77Å; K109-Y192 HydrophobicContact CG-CG 4.31Å; C112-Y192 HydrophobicContact CB-CD1 4.04Å; C112-Y192 HydrophobicContact CB-CE1 4.24Å; L120-Y192 HydrophobicContact CB-CD1 4.49Å; L120-Y192 HydrophobicContact CD2-CD1 4.1Å; L120-Y192 HydrophobicContact CD2-CG 4.18Å; L120-Y192 WeakPolarHBondContact O-CB 3.46Å; L120-Y192 PolarHBondContact O-N 2.96Å; V190-Y192 PolarHBondContact O-N 3.02Å
193E85.2Confident85.8Confident88 Ų8863.7 Ų63.741%0.41131%0.307SS..  trans-102.9125.5175.6-60.6-164.8148.200109.7R191 Y195R191-E193 HydrophobicContact CB-CG 4.44Å; R191-E193 HydrophobicContact CG-CG 4.26Å; R191-E193 IonicContact NH1-OE1 2.85Å; R191-E193 PolarHBondContact NH1-OE1 3.11Å; R191-E193 PolarHBondContact O-N 3.06Å; E193-Y195 HydrophobicContact CB-CD2 4.46Å; E193-Y195 HydrophobicContact CB-CE2 3.95Å; E193-Y195 PolarHBondContact O-N 3.37Å; E193-Y195 PolarHBondContact OE2-OH 2.96Å
194H67.1Low85Confident87 Ų8768.3 Ų68.340%0.40333%0.33SS..  trans-84.4101.3170.3-174.7-85.1000108.5R113 S196R113-H194 VanDerWaalsContact CD-CD2 3.41Å; R113-H194 WeakPolarHBondContact CD-CD2 3.19Å; R113-H194 WeakPolarHBondContact CD-NE2 2.96Å; R113-H194 WeakPolarHBondContact CG-CD2 3.31Å; R113-H194 WeakPolarHBondContact CG-NE2 3.47Å; H194-S196 PolarHBondContact ND1-N 2.98Å; H194-S196 PolarHBondContact ND1-OG 3.28Å; H194-S196 PolarHBondContact O-N 2.71Å
195Y55.8Low84.2Confident190 Ų19074 Ų7475%0.74536%0.357SS*.  trans-74.5107.7161.2-67.5-87.1000106.7E193E193-Y195 HydrophobicContact CB-CD2 4.46Å; E193-Y195 HydrophobicContact CB-CE2 3.95Å; E193-Y195 PolarHBondContact O-N 3.37Å; E193-Y195 PolarHBondContact OE2-OH 2.96Å
196S39Very low83.3Confident170 Ų17074.5 Ų74.5100%1.18937%0.365SS*.  trans-63.20170.6-53.40000111.4H194H194-S196 PolarHBondContact ND1-N 2.98Å; H194-S196 PolarHBondContact ND1-OG 3.28Å; H194-S196 PolarHBondContact O-N 2.71Å

Retrieved 196 of 196 residues in 259.7 ms (Link to these results)

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