A0A023T4U2_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A023T4U2, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 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
1S93.2Very high97.9Very high101 Ų10140.1 Ų40.171%0.70621%0.21SC*.  0153.4041.30000107.2V102S1-V102 WeakPolarHBondContact CA-O 3.05Å; S1-V102 VanDerWaalsContact CB-O 3.26Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å
2H97.1Very high97.8Very high51 Ų5138.2 Ų38.224%0.23620%0.202CC..EExtended strand (participates in β ladder)trans-137165.3-179.8-66.7-75.9000110D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.37Å; H2-D28 IonicContact CE1-OD2 2.83Å; H2-D28 IonicContact CG-OD2 3.33Å; H2-D28 IonicContact ND1-OD1 3.13Å; H2-D28 IonicContact ND1-OD2 3.89Å; H2-D28 PolarHBondContact ND1-OD2 3.26Å; H2-D101 CarbonylContact O-C 3.5Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.8Å; H2-V102 PolarHBondContact O-N 2.86Å; H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å
3S98.3Very high97.5Very high13 Ų1340 Ų409%0.09121%0.205CC..EExtended strand (participates in β ladder)trans-142.3151.1-177.362.30000112.5R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.81Å; S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.24Å; S3-D28 PolarHBondContact N-OD1 2.78Å; S3-D28 PolarHBondContact O-N 2.91Å; S3-D28 PolarHBondContact OG-OD1 3.26Å; S3-C100 CarbonylContact C-O 3.55Å; S3-C100 WeakPolarHBondContact CA-O 3.14Å; S3-D101 WeakPolarHBondContact CB-OD1 3.35Å
4M98.6Very high97Very high0 Ų040.6 Ų40.60%021%0.213CC..EExtended strand (participates in β ladder)trans-126.8125.1169-175171.658.800108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.04Å; M4-Y6 HydrophobicContact CG-CD2 4.49Å; M4-Y6 HydrophobicContact CG-CE2 3.91Å; M4-Y6 HydrophobicContact SD-CE2 3.78Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.34Å; M4-V27 HydrophobicContact CG-CG2 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.43Å; M4-G99 CarbonylContact O-C 3.49Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; M4-C100 PolarHBondContact N-O 2.82Å; M4-C100 PolarHBondContact O-N 2.81Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.5Å; M4-C163 WeakPolarHBondContact CE-SG 3.21Å; M4-W166 HydrophobicContact CE-CB 4.09Å; M4-W166 HydrophobicContact SD-CB 4.39Å; M4-L167 HydrophobicContact CB-CB 4.11Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å
5R98.6Very high96.3Very high59 Ų5944 Ų4422%0.22326%0.261CS..EExtended strand (participates in β ladder)trans-131134.2179.6-68.1-178.3176.774.813.8110.9S3 F7 G25 Y26 M97 D101 Y112S3-R5 PolarHBondContact OG-NH1 2.81Å; R5-F7 HydrophobicContact CB-CD2 4.49Å; R5-F7 HydrophobicContact CB-CE2 3.68Å; R5-F7 HydrophobicContact CB-CZ 4.09Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.22Å; R5-Y26 PolarHBondContact N-O 3.34Å; R5-Y26 PolarHBondContact O-N 3.33Å; R5-M97 HydrophobicContact CG-SD 4.33Å; R5-D101 IonicContact CZ-OD1 3.51Å; R5-D101 IonicContact NH1-OD1 3.27Å; R5-D101 IonicContact NH2-OD1 2.77Å; R5-D101 PolarHBondContact NH2-OD1 2.95Å; R5-D101 IonicContact NH2-OD2 2.66Å; R5-D101 PolarHBondContact NH2-OD2 2.86Å; R5-Y112 PolarHBondContact NH2-OH 3.23Å
6Y98.8Very high95.7Very high13 Ų1354.8 Ų54.85%0.05130%0.296CS..EExtended strand (participates in β ladder)trans-111.2139.2168.9-67.5-87.5000109.6M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.04Å; M4-Y6 HydrophobicContact CG-CD2 4.49Å; M4-Y6 HydrophobicContact CG-CE2 3.91Å; M4-Y6 HydrophobicContact SD-CE2 3.78Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.26Å; Y6-V24 WeakPolarHBondContact CA-O 3.36Å; Y6-F32 HydrophobicContact CE1-CE1 4.47Å; Y6-F32 AromaticContact CE1-CZ 3.95Å; Y6-F32 HydrophobicContact CE1-CZ 3.95Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.18Å; Y6-V33 HydrophobicContact CE1-CG2 4.03Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.43Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.72Å; Y6-Y98 HydrophobicContact CD2-CE2 3.72Å; Y6-Y98 AromaticContact CD2-CZ 3.71Å; Y6-Y98 HydrophobicContact CG-CE1 4.18Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.7Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.91Å
7F98.8Very high95.2Very high80 Ų8055.1 Ų55.135%0.35132%0.315SS..EExtended strand (participates in β ladder)trans-122.5119.1175.9-58-98.8000108.9R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.49Å; R5-F7 HydrophobicContact CB-CE2 3.68Å; R5-F7 HydrophobicContact CB-CZ 4.09Å; F7-A23 WeakPolarHBondContact O-CA 3.44Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 3.27Å; F7-V24 PolarHBondContact O-N 3.34Å; F7-Y26 AromaticContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CE2 4.33Å; F7-Y26 AromaticContact CE2-CD2 3.99Å; F7-Y26 HydrophobicContact CE2-CD2 3.99Å; F7-R96 CarbonylContact C-O 3.59Å; F7-R96 WeakPolarHBondContact CA-O 3.23Å; F7-M97 HydrophobicContact CD1-CB 3.84Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 3.88Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.77Å
8Y98.8Very high95Very high11 Ų1156.9 Ų56.94%0.04332%0.32CS..EExtended strand (participates in β ladder)trans-105.1138.2174.2-65.3-2.3000108.6F21 I22 A23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.3Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.17Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.47Å; Y8-A23 HydrophobicContact CD1-CB 3.42Å; Y8-A23 VanDerWaalsContact CD1-CB 3.42Å; Y8-A23 HydrophobicContact CE1-CB 3.47Å; Y8-A23 VanDerWaalsContact CE1-CB 3.47Å; Y8-A23 HydrophobicContact CG-CB 4.36Å; Y8-N69 HydrophobicContact CE2-CB 4.46Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.28Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.47Å; Y8-N69 PolarHBondContact OH-ND2 2.91Å; Y8-Y73 AromaticContact CD2-CE2 3.79Å; Y8-Y73 HydrophobicContact CD2-CE2 3.79Å; Y8-Q95 CarbonylContact O-C 3.59Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.5Å; Y8-R96 PolarHBondContact N-O 2.87Å; Y8-R96 PolarHBondContact O-N 2.88Å; Y8-Y98 HydrophobicContact CD1-CE1 4.29Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.79Å; Y8-Y98 HydrophobicContact CE1-CE1 3.79Å; Y8-Y98 AromaticContact CE2-CE1 3.78Å; Y8-Y98 HydrophobicContact CE2-CE1 3.78Å; Y8-Y98 AromaticContact CZ-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CZ 3.9Å; Y8-Y98 PolarHBondContact OH-OH 2.83Å
9T98.8Very high94.9Very high37 Ų3755.1 Ų55.123%0.22731%0.311CS..EExtended strand (participates in β ladder)trans-136.5123.7177.3-64.10000108.6F21 I22 I93 I94 Q95T9-F21 CarbonylContact O-C 3.57Å; T9-F21 WeakPolarHBondContact O-CA 3.22Å; T9-I22 PolarHBondContact N-O 2.81Å; T9-I22 PolarHBondContact O-N 3.11Å; T9-I93 HydrophobicContact CG2-CD1 3.67Å; T9-I93 HydrophobicContact CG2-CG1 4Å; T9-I94 WeakPolarHBondContact CA-O 3.26Å; T9-Q95 HydrophobicContact CG2-CG 4.19Å
10A98.4Very high95Very high1 Ų152.9 Ų52.91%0.00830%0.3CS..EExtended strand (participates in β ladder)trans-121.4131175.300000110.1S20 F21 Y73 L77 I93 I94A10-S20 CarbonylContact C-O 3.59Å; A10-S20 WeakPolarHBondContact CA-O 3.22Å; A10-F21 HydrophobicContact CB-CD2 4.15Å; A10-Y73 HydrophobicContact CB-CD1 3.65Å; A10-Y73 HydrophobicContact CB-CG 3.87Å; A10-L77 HydrophobicContact CB-CD1 4.08Å; A10-I93 CarbonylContact O-C 3.54Å; A10-I93 WeakPolarHBondContact O-CA 3.37Å; A10-I94 PolarHBondContact N-O 2.88Å; A10-I94 PolarHBondContact O-N 3.45Å
11M97.8Very high95.2Very high75 Ų7550.5 Ų50.537%0.36929%0.286SS..EExtended strand (participates in β ladder)trans-127123.4-178-178.5177.861.600110.6P19 S20 H92M11-P19 CarbonylContact O-C 3.47Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.43Å; M11-S20 PolarHBondContact N-O 3.31Å; M11-S20 PolarHBondContact O-N 3.41Å; M11-H92 CarbonylContact C-O 3.54Å; M11-H92 WeakPolarHBondContact CA-O 3.24Å
12S96.7Very high95.4Very high17 Ų1747.9 Ų47.912%0.11926%0.264CS..  trans-71.4144.217473.20000110.7S91 H92S12-S91 PolarHBondContact O-OG 2.84Å; S12-H92 PolarHBondContact N-O 3.16Å; S12-H92 PolarHBondContact OG-N 3.12Å; S12-H92 PolarHBondContact OG-O 3Å
13R93.9Very high95.5Very high62 Ų6245.6 Ų45.623%0.23425%0.253CS..  trans-129.172.5-175.5-66.9-172.5-76.6-164.6-12.1110.9G15 R16 E18 S20 D38R13-G15 PolarHBondContact O-N 3.27Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.94Å; R13-E18 PolarHBondContact NE-O 3.26Å; R13-E18 PolarHBondContact NH2-O 2.83Å; R13-S20 VanDerWaalsContact NH2-CA 3.27Å; R13-S20 VanDerWaalsContact NH2-N 3.19Å; R13-D38 IonicContact CZ-OD1 2.93Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 VanDerWaalsContact NH1-CG 3.35Å; R13-D38 IonicContact NH1-OD1 3.36Å; R13-D38 PolarHBondContact NH1-OD1 3.38Å; R13-D38 IonicContact NH1-OD2 3.57Å; R13-D38 PolarHBondContact NH1-OD2 3.06Å; R13-D38 IonicContact NH2-OD1 3.74Å; R13-D38 PolarHBondContact NH2-OD1 2.76Å; R13-D38 IonicContact NH2-OD2 3.83Å; R13-D38 PolarHBondContact NH2-OD2 3.09Å
14P89.6Confident95.5Very high49 Ų4946 Ų4632%0.31826%0.255SS..THydrogen-bonded Turntrans-50.9127-179-25.133.2000111.8R16 G90P14-R16 PolarHBondContact O-N 2.74Å; P14-G90 WeakPolarHBondContact CG-O 3.05Å
15G87.1Confident95.6Very high91 Ų9146 Ų4694%0.93826%0.255SS*.THydrogen-bonded Turntrans69.34.8-179.500000116R13R13-G15 PolarHBondContact O-N 3.27Å
16R87.4Confident95.6Very high216 Ų21646.6 Ų46.682%0.81526%0.258SS*.SBendtrans-125.421-177.7-60.6-177.7-177.4-164.70.6113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.94Å; P14-R16 PolarHBondContact O-N 2.74Å
17G87.1Confident95.5Very high61 Ų6146 Ų4663%0.62926%0.255SS*.SBendtrans97.4-153.3175.300000113.9
18E91.3Very high95.4Very high87 Ų8744 Ų4441%0.40725%0.248SC..SBendtrans-69.6152.5-176.9-69.6-65.1172.200112.2R13 R74R13-E18 PolarHBondContact NE-O 3.26Å; R13-E18 PolarHBondContact NH2-O 2.83Å; E18-R74 VanDerWaalsContact CD-NH2 3.3Å; E18-R74 IonicContact OE1-CZ 3.61Å; E18-R74 IonicContact OE1-NH1 3.64Å; E18-R74 IonicContact OE1-NH2 3.49Å; E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 3.82Å; E18-R74 IonicContact OE2-NE 2.91Å; E18-R74 PolarHBondContact OE2-NE 3.01Å; E18-R74 IonicContact OE2-NH1 3.27Å; E18-R74 IonicContact OE2-NH2 2.75Å; E18-R74 PolarHBondContact OE2-NH2 2.93Å
19P93.4Very high95.3Very high22 Ų2251 Ų5114%0.14329%0.287CS..PPolyproline II helixtrans-54142.7172.3-26.236.1000112.1M11 R74 L77M11-P19 CarbonylContact O-C 3.47Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.43Å; P19-R74 HydrophobicContact CG-CB 4.25Å; P19-R74 HydrophobicContact CG-CG 4.07Å; P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.81Å
20S96.5Very high95.2Very high12 Ų1252.1 Ų52.18%0.08429%0.293CS..EExtended strand (participates in β ladder)trans-77.8149.7169.159.90000109.5A10 M11 R13A10-S20 CarbonylContact C-O 3.59Å; A10-S20 WeakPolarHBondContact CA-O 3.22Å; M11-S20 PolarHBondContact N-O 3.31Å; M11-S20 PolarHBondContact O-N 3.41Å; R13-S20 VanDerWaalsContact NH2-CA 3.27Å; R13-S20 VanDerWaalsContact NH2-N 3.19Å
21F98.5Very high95.2Very high2 Ų254.6 Ų54.61%0.00931%0.305CS..EExtended strand (participates in β ladder)trans-137.4126.7175.6179.3-97.3000110.2Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.3Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.17Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; T9-F21 CarbonylContact O-C 3.57Å; T9-F21 WeakPolarHBondContact O-CA 3.22Å; A10-F21 HydrophobicContact CB-CD2 4.15Å; F21-A23 HydrophobicContact CE1-CB 3.91Å; F21-A23 HydrophobicContact CZ-CB 4.14Å; F21-F35 AromaticContact CD1-CD1 3.89Å; F21-F35 HydrophobicContact CD1-CD1 3.89Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; F21-S37 PolarHBondContact N-OG 3.49Å; F21-S37 WeakPolarHBondContact O-CB 3.25Å; F21-S37 PolarHBondContact O-N 3.08Å; F21-S37 PolarHBondContact O-OG 3.27Å; F21-N69 HydrophobicContact CE1-CB 4.1Å; F21-N69 HydrophobicContact CE2-CB 4.22Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; F21-T70 HydrophobicContact CB-CG2 3.95Å; F21-T70 VanDerWaalsContact CD1-OG1 3.23Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.05Å; F21-Y73 HydrophobicContact CD2-CD2 4.06Å; F21-Y73 HydrophobicContact CD2-CG 4.1Å; F21-Y73 AromaticContact CE2-CD2 3.49Å; F21-Y73 HydrophobicContact CE2-CD2 3.49Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.49Å; F21-Y73 AromaticContact CE2-CE2 3.81Å; F21-Y73 HydrophobicContact CE2-CE2 3.81Å; F21-Y73 AromaticContact CE2-CG 3.93Å; F21-Y73 HydrophobicContact CE2-CG 3.93Å; F21-Y73 HydrophobicContact CZ-CD2 4.38Å; F21-Y73 HydrophobicContact CZ-CE2 4.48Å
22I98.7Very high95.2Very high47 Ų4751 Ų5124%0.24129%0.287CS..EExtended strand (participates in β ladder)trans-124.3134.1175.9-65.1167.4000107.7Y8 T9 V24 F35Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.47Å; T9-I22 PolarHBondContact N-O 2.81Å; T9-I22 PolarHBondContact O-N 3.11Å; I22-V24 HydrophobicContact CG2-CG1 4.08Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å
23A98.8Very high95.3Very high2 Ų250.3 Ų50.32%0.01728%0.282CS..EExtended strand (participates in β ladder)trans-122133.416800000109.3F7 Y8 F21 R34 F35F7-A23 WeakPolarHBondContact O-CA 3.44Å; Y8-A23 HydrophobicContact CD1-CB 3.42Å; Y8-A23 VanDerWaalsContact CD1-CB 3.42Å; Y8-A23 HydrophobicContact CE1-CB 3.47Å; Y8-A23 VanDerWaalsContact CE1-CB 3.47Å; Y8-A23 HydrophobicContact CG-CB 4.36Å; F21-A23 HydrophobicContact CE1-CB 3.91Å; F21-A23 HydrophobicContact CZ-CB 4.14Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.45Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 2.9Å; A23-F35 VanDerWaalsContact N-O 3.08Å; A23-F35 PolarHBondContact O-N 2.8Å
24V98.9Very high95.5Very high21 Ų2150.4 Ų50.413%0.12728%0.283CS..EExtended strand (participates in β ladder)trans-130145.6173.5-63.50000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.26Å; Y6-V24 WeakPolarHBondContact CA-O 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 3.27Å; F7-V24 PolarHBondContact O-N 3.34Å; I22-V24 HydrophobicContact CG2-CG1 4.08Å; V24-Y26 HydrophobicContact CB-CE2 4.2Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; V24-V33 WeakPolarHBondContact CA-O 3.49Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.04Å
25G98.8Very high95.9Very high0 Ų048.2 Ų48.20%027%0.268CS..EExtended strand (participates in β ladder)trans-123.3140176.800000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.22Å; G25-Q31 WeakPolarHBondContact O-CA 3.23Å; G25-F32 WeakPolarHBondContact O-CD1 3.03Å; G25-F32 PolarHBondContact O-N 2.56Å; G25-V33 PolarHBondContact N-O 2.91Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 2.86Å
26Y98.8Very high96.5Very high72 Ų7245.9 Ų45.928%0.28223%0.234SC..EExtended strand (participates in β ladder)trans-124.4139.4177.6-72.7-99.6000110.3M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.34Å; R5-Y26 PolarHBondContact N-O 3.34Å; R5-Y26 PolarHBondContact O-N 3.33Å; F7-Y26 AromaticContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CE2 4.33Å; F7-Y26 AromaticContact CE2-CD2 3.99Å; F7-Y26 HydrophobicContact CE2-CD2 3.99Å; V24-Y26 HydrophobicContact CB-CE2 4.2Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; Y26-T30 WeakPolarHBondContact CA-O 3.33Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.31Å; Y26-Q31 HydrophobicContact CE2-CG 4.09Å
27V98.4Very high97Very high0 Ų036.8 Ų36.80%020%0.203CC..EExtended strand (participates in β ladder)trans-110.4120.1159.21740000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.24Å; M4-V27 HydrophobicContact CG-CG2 4.48Å; V27-D29 PolarHBondContact O-N 3.08Å; V27-T30 PolarHBondContact N-O 3.43Å; V27-T30 PolarHBondContact O-N 3.2Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.46Å; V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.42Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.5Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.37Å; V27-Y170 HydrophobicContact CG2-CD2 3.85Å; V27-Y170 HydrophobicContact CG2-CG 4.31Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.48Å; V27-L178 HydrophobicContact CB-CD1 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å
28D96.5Very high97.4Very high38 Ų3837.9 Ų37.920%0.20320%0.195CC..THydrogen-bonded Turntrans48.3-123.8-163.4-57.8-37.6000109.9H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.37Å; H2-D28 IonicContact CE1-OD2 2.83Å; H2-D28 IonicContact CG-OD2 3.33Å; H2-D28 IonicContact ND1-OD1 3.13Å; H2-D28 IonicContact ND1-OD2 3.89Å; H2-D28 PolarHBondContact ND1-OD2 3.26Å; S3-D28 PolarHBondContact N-OD1 2.78Å; S3-D28 PolarHBondContact O-N 2.91Å; S3-D28 PolarHBondContact OG-OD1 3.26Å
29D95.1Very high97.7Very high159 Ų15935.8 Ų35.885%0.8519%0.193SC*.THydrogen-bonded Turntrans-95.17.5179.1-59.7-54.2000113.4V27V27-D29 PolarHBondContact O-N 3.08Å
30T97.1Very high97.8Very high60 Ų6040.3 Ų40.337%0.36823%0.232SC..EExtended strand (participates in β ladder)trans-101.3115.9-176.8-58.30000111.5Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.33Å; V27-T30 PolarHBondContact N-O 3.43Å; V27-T30 PolarHBondContact O-N 3.2Å; T30-F32 PolarHBondContact O-N 3.4Å; T30-A48 HydrophobicContact CG2-CB 4.43Å; T30-L178 HydrophobicContact CG2-CD2 4.23Å
31Q98.2Very high97.7Very high54 Ų5443.5 Ų43.525%0.25225%0.254SS..EExtended strand (participates in β ladder)trans-66.9125.4172.1-166.7-177.60.900110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; G25-Q31 WeakPolarHBondContact O-CA 3.23Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.31Å; Y26-Q31 HydrophobicContact CE2-CG 4.09Å; Q31-V33 PolarHBondContact NE2-O 2.93Å; Q31-R47 HydrophobicContact CB-CB 4.46Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.25Å; Q31-R47 CarbonylContact O-C 3.59Å; Q31-R47 WeakPolarHBondContact O-CB 2.98Å
32F98.4Very high97.6Very high0 Ų045.3 Ų45.30%027%0.266CS..EExtended strand (participates in β ladder)trans-117-22.3-178.576.5-81.4000113.9M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.43Å; Y6-F32 HydrophobicContact CE1-CE1 4.47Å; Y6-F32 AromaticContact CE1-CZ 3.95Å; Y6-F32 HydrophobicContact CE1-CZ 3.95Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.18Å; G25-F32 WeakPolarHBondContact O-CD1 3.03Å; G25-F32 PolarHBondContact O-N 2.56Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.46Å; T30-F32 PolarHBondContact O-N 3.4Å; F32-P46 CarbonylContact O-C 3.46Å; F32-R47 PolarHBondContact O-N 2.93Å; F32-A48 HydrophobicContact CB-CB 4.31Å; F32-W50 HydrophobicContact CB-CH2 3.19Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.1Å; F32-W50 HydrophobicContact CD1-CH2 4.22Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.3Å; F32-I51 HydrophobicContact CD2-CB 4.36Å; F32-I51 HydrophobicContact CD2-CD1 3.86Å; F32-I51 HydrophobicContact CD2-CG1 3.91Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.01Å; F32-Y170 AromaticContact CE2-CE2 3.53Å; F32-Y170 HydrophobicContact CE2-CE2 3.53Å; F32-Y170 AromaticContact CE2-CZ 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.03Å; F32-Y170 AromaticContact CZ-CE2 3.6Å; F32-Y170 HydrophobicContact CZ-CE2 3.6Å
33V98.6Very high97.6Very high1 Ų150.9 Ų50.91%0.00628%0.284CS..EExtended strand (participates in β ladder)trans-140.7153.9177.2-72.90000113.1Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.03Å; V24-V33 WeakPolarHBondContact CA-O 3.49Å; G25-V33 PolarHBondContact N-O 2.91Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 2.86Å; Q31-V33 PolarHBondContact NE2-O 2.93Å; V33-M44 HydrophobicContact CB-CG 4.24Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.28Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.21Å; V33-A45 WeakPolarHBondContact CA-O 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å
34R98.7Very high97.6Very high65 Ų6551.3 Ų51.325%0.24529%0.286CS..EExtended strand (participates in β ladder)trans-147.2137.9171.4-178175.5173.789.54.4111.6A23 V24 D36 A45 R47A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.45Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.04Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NE-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 2.76Å; R34-D36 PolarHBondContact NH2-OD2 2.76Å; R34-A45 PolarHBondContact N-O 2.89Å; R34-A45 PolarHBondContact O-N 3.36Å; R34-R47 HydrophobicContact CB-CG 3.94Å
35F98.8Very high97.6Very high3 Ų351.5 Ų51.51%0.01329%0.289CS..EExtended strand (participates in β ladder)trans-118.8143.9162.7177.5-87.7000109.6F21 I22 A23 P42 M44 S66 K67F21-F35 AromaticContact CD1-CD1 3.89Å; F21-F35 HydrophobicContact CD1-CD1 3.89Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 2.9Å; A23-F35 VanDerWaalsContact N-O 3.08Å; A23-F35 PolarHBondContact O-N 2.8Å; F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.65Å; F35-M44 HydrophobicContact CB-CE 3.95Å; F35-M44 HydrophobicContact CB-SD 3.95Å; F35-S66 VanDerWaalsContact CD2-CB 3.46Å; F35-S66 VanDerWaalsContact CG-CB 3.42Å; F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.19Å
36D98.5Very high97.5Very high42 Ų4253.6 Ų53.623%0.22530%0.303CS..EExtended strand (participates in β ladder)trans-138.4118.9176.8-162.3-39.7000109.3R34 D38 A39R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NE-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 2.76Å; R34-D36 PolarHBondContact NH2-OD2 2.76Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 3.24Å; D36-A39 HydrophobicContact CB-CB 4.43Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 3.19Å
37S97.7Very high97.5Very high24 Ų2456.6 Ų56.617%0.16831%0.314CS..THydrogen-bonded Turntrans-67.3-22.9-178.467.10000113.4F21 A39 P42F21-S37 PolarHBondContact N-OG 3.49Å; F21-S37 WeakPolarHBondContact O-CB 3.25Å; F21-S37 PolarHBondContact O-N 3.08Å; F21-S37 PolarHBondContact O-OG 3.27Å; S37-A39 VanDerWaalsContact C-N 3.34Å; S37-P42 WeakPolarHBondContact O-CG 3.44Å
38D96.3Very high97.4Very high84 Ų8456.9 Ų56.945%0.44932%0.316SS..THydrogen-bonded Turntrans-90.5-3.9-175.5-66.3-11.3000112.3R13 D36R13-D38 IonicContact CZ-OD1 2.93Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 VanDerWaalsContact NH1-CG 3.35Å; R13-D38 IonicContact NH1-OD1 3.36Å; R13-D38 PolarHBondContact NH1-OD1 3.38Å; R13-D38 IonicContact NH1-OD2 3.57Å; R13-D38 PolarHBondContact NH1-OD2 3.06Å; R13-D38 IonicContact NH2-OD1 3.74Å; R13-D38 PolarHBondContact NH2-OD1 2.76Å; R13-D38 IonicContact NH2-OD2 3.83Å; R13-D38 PolarHBondContact NH2-OD2 3.09Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 3.24Å
39A96.3Very high97.4Very high44 Ų4460.1 Ų60.136%0.36434%0.339SS..SBendtrans-63.3147.317400000111.2D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.43Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 3.19Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 3.28Å; A39-S41 VanDerWaalsContact O-N 3.11Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.47Å
40A95.5Very high97.4Very high117 Ų11753.3 Ų53.397%0.96730%0.302SS*.SBendtrans-58.2-28.4177.800000113.4
41S95.4Very high97.4Very high79 Ų7950.4 Ų50.455%0.55228%0.284SS*.SBendtrans-134.287.7172-173.30000108.6A39 R43A39-S41 PolarHBondContact O-N 3.28Å; A39-S41 VanDerWaalsContact O-N 3.11Å; S41-R43 PolarHBondContact O-N 2.69Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P96.9Very high97.3Very high39 Ų3953.9 Ų53.925%0.25330%0.3SS..  trans-65111.8-176.6-22.834.5000111.4F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.65Å; S37-P42 WeakPolarHBondContact O-CG 3.44Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.47Å; P42-K67 VanDerWaalsContact O-CE 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.02Å
43R98.1Very high97.2Very high165 Ų16559.8 Ų59.862%0.62333%0.328SS*.  trans-146.5154175.760.1-179.4152.5176.2-4.1110.8S41 A45 T63S41-R43 PolarHBondContact O-N 2.69Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-A45 PolarHBondContact O-N 2.86Å; R43-T63 HydrophobicContact CB-CG2 4.1Å
44M98.4Very high97.1Very high11 Ų1160.2 Ų60.25%0.05433%0.33CS..  trans-66.4129.3169.9-170.961.378.600108.2V33 F35 W59 N62 T63 S66V33-M44 HydrophobicContact CB-CG 4.24Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.28Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.21Å; F35-M44 HydrophobicContact CB-CE 3.95Å; F35-M44 HydrophobicContact CB-SD 3.95Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; M44-N62 HydrophobicContact CB-CB 4.11Å; M44-N62 HydrophobicContact CE-CB 4.36Å; M44-N62 HydrophobicContact CG-CB 4.04Å; M44-T63 PolarHBondContact N-OG1 2.97Å; M44-S66 WeakPolarHBondContact CE-OG 3.32Å
45A98.1Very high97Very high24 Ų2458.7 Ų58.720%0.19834%0.335CS..EExtended strand (participates in β ladder)trans-124.7143.4-175.800000111.2V33 R34 R43V33-A45 WeakPolarHBondContact CA-O 3.32Å; R34-A45 PolarHBondContact N-O 2.89Å; R34-A45 PolarHBondContact O-N 3.36Å; R43-A45 PolarHBondContact O-N 2.86Å
46P98.1Very high97Very high44 Ų4463.2 Ų63.229%0.28636%0.364SS..EExtended strand (participates in β ladder)trans-66.2149.3175.229-35.3000111.4F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.46Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.93Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 4.09Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å
47R98.1Very high96.9Very high135 Ų13569.1 Ų69.151%0.50939%0.39SS..SBendtrans-129-1.1173.2-61.2-63.9169.6-157.8-2113.5Q31 F32 R34Q31-R47 HydrophobicContact CB-CB 4.46Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.25Å; Q31-R47 CarbonylContact O-C 3.59Å; Q31-R47 WeakPolarHBondContact O-CB 2.98Å; F32-R47 PolarHBondContact O-N 2.93Å; R34-R47 HydrophobicContact CB-CG 3.94Å
48A96.4Very high97Very high6 Ų668.7 Ų68.75%0.0539%0.385CS..SBendtrans-138144.717200000110T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.43Å; F32-A48 HydrophobicContact CB-CB 4.31Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 2.78Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 3.01Å
49P96.1Very high97.1Very high106 Ų10666.6 Ų66.669%0.68837%0.371SS*.G310 helixtrans-59.1-37.1-176.8-26.635.1000113.8I51 E52P49-I51 PolarHBondContact O-N 3.44Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.42Å; P49-E52 VanDerWaalsContact O-N 3.08Å
50W95.7Very high97.2Very high16 Ų1669.8 Ų69.86%0.06138%0.382CS..G310 helixtrans-67.9-17-176.156.2-106000114.3V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.42Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.5Å; F32-W50 HydrophobicContact CB-CH2 3.19Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.1Å; F32-W50 HydrophobicContact CD1-CH2 4.22Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.3Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 2.78Å; W50-Q53 WeakPolarHBondContact O-CG 3.3Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.97Å; W50-Y170 HydrophobicContact CZ3-CD1 3.97Å; W50-Y170 AromaticContact CZ3-CG 3.87Å; W50-Y170 HydrophobicContact CZ3-CG 3.87Å; W50-N173 HydrophobicContact CE3-CB 4.2Å; W50-T177 VanDerWaalsContact CD1-OG1 3.28Å; W50-L178 HydrophobicContact CH2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.34Å
51I97.4Very high97.3Very high0 Ų070.8 Ų70.80%036%0.361CS..G310 helixtrans-84.7-19174.9-166.669.2000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.36Å; F32-I51 HydrophobicContact CD2-CD1 3.86Å; F32-I51 HydrophobicContact CD2-CG1 3.91Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 3.01Å; P49-I51 PolarHBondContact O-N 3.44Å; I51-Q53 PolarHBondContact O-N 3.43Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.31Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 PolarHBondContact O-N 3.28Å; I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.28Å; I51-W59 HydrophobicContact CB-CH2 4.48Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.45Å; I51-W59 WeakPolarHBondContact O-CZ2 3.33Å; I51-Y170 HydrophobicContact CD1-CD1 3.74Å; I51-Y170 HydrophobicContact CD1-CE1 3.42Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.42Å
52E96.1Very high97.4Very high127 Ų12768.3 Ų68.359%0.59334%0.341SS*.THydrogen-bonded Turntrans-64.5-19.8-177.3-61.8-175.8-176.600113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.93Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.42Å; P49-E52 VanDerWaalsContact O-N 3.08Å; E52-E54 PolarHBondContact O-N 2.87Å
53Q95.2Very high97.5Very high123 Ų12367.1 Ų67.158%0.57533%0.333SS*.THydrogen-bonded Turntrans-71.3-13174.773.6-170.937.300114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.3Å; I51-Q53 PolarHBondContact O-N 3.43Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.37Å; Q53-N173 PolarHBondContact NE2-OD1 3.08Å
54E97.3Very high97.5Very high10 Ų1064.5 Ų64.55%0.04733%0.328CS..SBendtrans-66.1138.1174-69.5-61.5150.600111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.31Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 PolarHBondContact O-N 3.28Å; E52-E54 PolarHBondContact O-N 2.87Å; E54-Y58 HydrophobicContact CB-CD1 3.53Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4Å; E54-Y58 HydrophobicContact CG-CE1 4.25Å; E54-Y58 HydrophobicContact CG-CG 4.15Å; E54-W59 HydrophobicContact CB-CZ2 4.48Å; E54-W59 PolarHBondContact O-NE1 2.85Å; E54-R169 VanDerWaalsContact CD-NH2 3.28Å; E54-R169 IonicContact OE1-CZ 2.68Å; E54-R169 IonicContact OE1-NE 3.68Å; E54-R169 PolarHBondContact OE1-NE 3.29Å; E54-R169 IonicContact OE1-NH2 3.43Å; E54-R169 PolarHBondContact OE1-NH2 3.2Å; E54-R169 VanDerWaalsContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 2.78Å; E54-R169 VanDerWaalsContact OE2-CZ 3.27Å; E54-R169 IonicContact OE2-NE 3.78Å; E54-R169 IonicContact OE2-NH2 3.67Å; E54-R169 PolarHBondContact OE2-NH2 3.07Å; E54-N173 PolarHBondContact OE1-ND2 3.12Å
55G97.2Very high97.5Very high34 Ų3467 Ų6735%0.35134%0.341SS..  trans-71.6168.8-175.400000114.2E57 Y58 W59G55-E57 VanDerWaalsContact C-N 3.26Å; G55-E57 PolarHBondContact O-N 3.47Å; G55-Y58 WeakPolarHBondContact O-CB 3.16Å; G55-Y58 PolarHBondContact O-N 3.08Å; G55-Y58 VanDerWaalsContact O-N 3.07Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.43Å
56P97.6Very high97.5Very high97 Ų9766 Ų6663%0.6333%0.332SS*.Hα-helixtrans-57-36.5-17822.3-33.3000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.94Å; P56-W59 PolarHBondContact O-N 3.16Å; P56-W59 VanDerWaalsContact O-N 3.09Å; P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 2.83Å
57E98Very high97.5Very high166 Ų16668.2 Ų68.278%0.77634%0.337SS*.Hα-helixtrans-58.8-36.7178.2-64176.1179.800112.8G55 R61G55-E57 VanDerWaalsContact C-N 3.26Å; G55-E57 PolarHBondContact O-N 3.47Å; E57-R61 WeakPolarHBondContact O-CB 3.3Å; E57-R61 PolarHBondContact O-N 3.25Å
58Y97.8Very high97.5Very high16 Ų1665.2 Ų65.26%0.06333%0.334CS..Hα-helixtrans-64.4-47.8175.1169.6-95.5000110.8I51 E54 G55 P56 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.28Å; E54-Y58 HydrophobicContact CB-CD1 3.53Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4Å; E54-Y58 HydrophobicContact CG-CE1 4.25Å; E54-Y58 HydrophobicContact CG-CG 4.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.16Å; G55-Y58 PolarHBondContact O-N 3.08Å; G55-Y58 VanDerWaalsContact O-N 3.07Å; P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.94Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.39Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.31Å; Y58-N62 WeakPolarHBondContact O-CB 3.39Å; Y58-N62 PolarHBondContact O-N 3.03Å; Y58-N62 PolarHBondContact O-ND2 3.12Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.9Å; Y58-W166 HydrophobicContact CD2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CE3 4.44Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.46Å; Y58-W166 AromaticContact CE2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CZ3 3.91Å; Y58-Y170 HydrophobicContact CE2-CE1 4.49Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 2.9Å
59W98.4Very high97.5Very high40 Ų4066.1 Ų66.115%0.15234%0.338CS..Hα-helixtrans-66.9-41.7-178.1-64.7112.2000112.4V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 4.09Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å; I51-W59 HydrophobicContact CB-CH2 4.48Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.45Å; I51-W59 WeakPolarHBondContact O-CZ2 3.33Å; E54-W59 HydrophobicContact CB-CZ2 4.48Å; E54-W59 PolarHBondContact O-NE1 2.85Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.43Å; P56-W59 PolarHBondContact O-N 3.16Å; P56-W59 VanDerWaalsContact O-N 3.09Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.43Å; W59-T63 PolarHBondContact O-OG1 3.36Å
60D98.4Very high97.6Very high111 Ų11162 Ų6259%0.59431%0.311SS*.Hα-helixtrans-65-46.6177.9-72.9-20.2000111P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 2.83Å; D60-T63 PolarHBondContact O-N 2.96Å; D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 3.18Å
61R98.1Very high97.7Very high138 Ų13865.2 Ų65.252%0.52133%0.327SS..Hα-helixtrans-59.8-50.2177.1-178.3-178.4174.6-160.9-0.8111.7E57 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.3Å; E57-R61 PolarHBondContact O-N 3.25Å; R61-T63 VanDerWaalsContact C-N 3.32Å; R61-T63 PolarHBondContact O-N 2.97Å; R61-Q64 PolarHBondContact O-N 2.87Å; R61-I65 HydrophobicContact CG-CD1 3.98Å; R61-I65 WeakPolarHBondContact O-CG1 3.25Å; R61-I65 PolarHBondContact O-N 3.13Å
62N98.2Very high97.7Very high26 Ų2668.2 Ų68.214%0.13935%0.345CS..Hα-helixtrans-68.7-32.5-178.3-77.4-76.4000112.6M44 Y58 S66M44-N62 HydrophobicContact CB-CB 4.11Å; M44-N62 HydrophobicContact CE-CB 4.36Å; M44-N62 HydrophobicContact CG-CB 4.04Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.39Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.31Å; Y58-N62 WeakPolarHBondContact O-CB 3.39Å; Y58-N62 PolarHBondContact O-N 3.03Å; Y58-N62 PolarHBondContact O-ND2 3.12Å; N62-S66 WeakPolarHBondContact O-CB 3.14Å; N62-S66 PolarHBondContact O-N 2.84Å; N62-S66 PolarHBondContact O-OG 3.41Å
63T98.6Very high97.7Very high14 Ų1462.8 Ų62.89%0.08632%0.319CS..Hα-helixtrans-62.3-47170.8-66.10000110.8R43 M44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.1Å; M44-T63 PolarHBondContact N-OG1 2.97Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.43Å; W59-T63 PolarHBondContact O-OG1 3.36Å; D60-T63 PolarHBondContact O-N 2.96Å; R61-T63 VanDerWaalsContact C-N 3.32Å; R61-T63 PolarHBondContact O-N 2.97Å; T63-S66 PolarHBondContact O-N 2.66Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.25Å; T63-K67 PolarHBondContact O-N 3.04Å
64Q98.4Very high97.8Very high111 Ų11159.1 Ų59.152%0.51930%0.3SS..Hα-helixtrans-64.8-42.2179.8-171.758.625.500112D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 3.18Å; R61-Q64 PolarHBondContact O-N 2.87Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 2.82Å; Q64-K67 PolarHBondContact O-N 3.17Å; Q64-T68 PolarHBondContact O-N 2.98Å; Q64-T68 PolarHBondContact O-OG1 3.46Å
65I97.8Very high97.8Very high64 Ų6464.2 Ų64.233%0.32832%0.324SS..Hα-helixtrans-57-45.3173.7-70.6166.5000110.6R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.98Å; R61-I65 WeakPolarHBondContact O-CG1 3.25Å; R61-I65 PolarHBondContact O-N 3.13Å; I65-K67 PolarHBondContact O-N 3.1Å; I65-T68 PolarHBondContact O-N 2.04Å; I65-N69 WeakPolarHBondContact O-CB 3.01Å; I65-N69 PolarHBondContact O-N 3.02Å; I65-N69 PolarHBondContact O-ND2 3.05Å
66S98.3Very high97.8Very high1 Ų164.4 Ų64.41%0.00732%0.32CS..Hα-helixtrans-66.1-37.8-179.8-58.10000112.5F35 M44 N62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.46Å; F35-S66 VanDerWaalsContact CG-CB 3.42Å; M44-S66 WeakPolarHBondContact CE-OG 3.32Å; N62-S66 WeakPolarHBondContact O-CB 3.14Å; N62-S66 PolarHBondContact O-N 2.84Å; N62-S66 PolarHBondContact O-OG 3.41Å; T63-S66 PolarHBondContact O-N 2.66Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 2.82Å; S66-N69 PolarHBondContact O-N 3.34Å; S66-T70 PolarHBondContact O-N 2.79Å; S66-T70 PolarHBondContact O-OG1 2.83Å
67K97.8Very high97.8Very high92 Ų9260.2 Ų60.240%0.429%0.292SS..Hα-helixtrans-64.9-43173.9-73.9177.7177.5177.40112.1F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.19Å; P42-K67 VanDerWaalsContact O-CE 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.02Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.25Å; T63-K67 PolarHBondContact O-N 3.04Å; Q64-K67 PolarHBondContact O-N 3.17Å; I65-K67 PolarHBondContact O-N 3.1Å; K67-T70 WeakPolarHBondContact O-CB 3.43Å; K67-T70 PolarHBondContact O-N 2.82Å; K67-Q71 PolarHBondContact O-N 2.95Å
68T98.1Very high97.7Very high71 Ų7159.1 Ų59.144%0.43628%0.281SS..Hα-helixtrans-61.2-47.7173.6-60.50000110.7Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.98Å; Q64-T68 PolarHBondContact O-OG1 3.46Å; I65-T68 PolarHBondContact O-N 2.04Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 2.85Å; T68-Q71 WeakPolarHBondContact O-CB 3.22Å; T68-Q71 PolarHBondContact O-N 2.93Å; T68-T72 PolarHBondContact O-N 3.35Å; T68-T72 PolarHBondContact O-OG1 2.85Å
69N97.8Very high97.6Very high26 Ų2662.3 Ų62.314%0.13930%0.299CS..Hα-helixtrans-58.8-37.4176.8-78.1-39.3000111.9Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 HydrophobicContact CE2-CB 4.46Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.28Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.47Å; Y8-N69 PolarHBondContact OH-ND2 2.91Å; F21-N69 HydrophobicContact CE1-CB 4.1Å; F21-N69 HydrophobicContact CE2-CB 4.22Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; I65-N69 WeakPolarHBondContact O-CB 3.01Å; I65-N69 PolarHBondContact O-N 3.02Å; I65-N69 PolarHBondContact O-ND2 3.05Å; S66-N69 PolarHBondContact O-N 3.34Å; N69-Q71 PolarHBondContact O-N 3.45Å; N69-T72 PolarHBondContact O-N 3.06Å; N69-T72 VanDerWaalsContact O-N 3.13Å; N69-Y73 HydrophobicContact CB-CD2 4.3Å; N69-Y73 HydrophobicContact CB-CE2 4.44Å; N69-Y73 VanDerWaalsContact O-CD2 3.26Å; N69-Y73 WeakPolarHBondContact O-CD2 3.43Å; N69-Y73 PolarHBondContact O-N 2.93Å
70T97.6Very high97.6Very high18 Ų1861 Ų6111%0.1129%0.294CS..Hα-helixtrans-56.2-38.1176.2-58.10000111.5F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.95Å; F21-T70 VanDerWaalsContact CD1-OG1 3.23Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.05Å; S66-T70 PolarHBondContact O-N 2.79Å; S66-T70 PolarHBondContact O-OG1 2.83Å; K67-T70 WeakPolarHBondContact O-CB 3.43Å; K67-T70 PolarHBondContact O-N 2.82Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 2.85Å; T70-R74 PolarHBondContact O-N 3.31Å
71Q96.9Very high97.5Very high85 Ų8558.9 Ų58.940%0.39728%0.278SS..Hα-helixtrans-73.3-45.9175.5-56.5-54.3-52.600111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.95Å; T68-Q71 WeakPolarHBondContact O-CB 3.22Å; T68-Q71 PolarHBondContact O-N 2.93Å; N69-Q71 PolarHBondContact O-N 3.45Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 2.91Å; Q71-R74 WeakPolarHBondContact O-CB 3.27Å; Q71-R74 PolarHBondContact O-N 2.91Å; Q71-R74 VanDerWaalsContact O-N 3.17Å; Q71-E75 PolarHBondContact O-N 3.08Å; Q71-E75 VanDerWaalsContact O-N 3.14Å
72T97.1Very high97.5Very high62 Ų6254.3 Ų54.338%0.3827%0.274SS..Hα-helixtrans-57.9-41.9177.9-560000112.3T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.35Å; T68-T72 PolarHBondContact O-OG1 2.85Å; N69-T72 PolarHBondContact O-N 3.06Å; N69-T72 VanDerWaalsContact O-N 3.13Å; T72-E75 PolarHBondContact O-N 2.81Å; T72-S76 WeakPolarHBondContact O-CB 3.34Å; T72-S76 PolarHBondContact O-N 2.8Å; T72-S76 PolarHBondContact O-OG 2.69Å
73Y97.4Very high97.4Very high14 Ų1455.8 Ų55.86%0.05528%0.278CS..Hα-helixtrans-73.4-29.7179.4-85.1-91.4000113Y8 A10 F21 N69 Q71 E75 S76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.79Å; Y8-Y73 HydrophobicContact CD2-CE2 3.79Å; A10-Y73 HydrophobicContact CB-CD1 3.65Å; A10-Y73 HydrophobicContact CB-CG 3.87Å; F21-Y73 HydrophobicContact CD2-CD2 4.06Å; F21-Y73 HydrophobicContact CD2-CG 4.1Å; F21-Y73 AromaticContact CE2-CD2 3.49Å; F21-Y73 HydrophobicContact CE2-CD2 3.49Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.49Å; F21-Y73 AromaticContact CE2-CE2 3.81Å; F21-Y73 HydrophobicContact CE2-CE2 3.81Å; F21-Y73 AromaticContact CE2-CG 3.93Å; F21-Y73 HydrophobicContact CE2-CG 3.93Å; F21-Y73 HydrophobicContact CZ-CD2 4.38Å; F21-Y73 HydrophobicContact CZ-CE2 4.48Å; N69-Y73 HydrophobicContact CB-CD2 4.3Å; N69-Y73 HydrophobicContact CB-CE2 4.44Å; N69-Y73 VanDerWaalsContact O-CD2 3.26Å; N69-Y73 WeakPolarHBondContact O-CD2 3.43Å; N69-Y73 PolarHBondContact O-N 2.93Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 2.91Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; Y73-S76 PolarHBondContact O-N 2.77Å; Y73-L77 WeakPolarHBondContact O-CB 3.26Å; Y73-L77 WeakPolarHBondContact O-CG 3.23Å; Y73-L77 PolarHBondContact O-N 3.06Å; Y73-I94 HydrophobicContact CD1-CB 4.16Å; Y73-I94 HydrophobicContact CD1-CD1 4.49Å; Y73-I94 HydrophobicContact CD1-CG2 3.97Å; Y73-I94 HydrophobicContact CE1-CB 4.34Å; Y73-I94 HydrophobicContact CE1-CG2 3.71Å; Y73-R96 WeakPolarHBondContact OH-CB 3.18Å; Y73-R96 WeakPolarHBondContact OH-CD 3.07Å
74R96.6Very high97.4Very high45 Ų4558.3 Ų58.317%0.1729%0.287CS..Hα-helixtrans-60.9-45.5170.3176.5-165.8-56.4-177.2-12.4111.2E18 P19 T70 Q71 R78E18-R74 VanDerWaalsContact CD-NH2 3.3Å; E18-R74 IonicContact OE1-CZ 3.61Å; E18-R74 IonicContact OE1-NH1 3.64Å; E18-R74 IonicContact OE1-NH2 3.49Å; E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 3.82Å; E18-R74 IonicContact OE2-NE 2.91Å; E18-R74 PolarHBondContact OE2-NE 3.01Å; E18-R74 IonicContact OE2-NH1 3.27Å; E18-R74 IonicContact OE2-NH2 2.75Å; E18-R74 PolarHBondContact OE2-NH2 2.93Å; P19-R74 HydrophobicContact CG-CB 4.25Å; P19-R74 HydrophobicContact CG-CG 4.07Å; T70-R74 PolarHBondContact O-N 3.31Å; Q71-R74 WeakPolarHBondContact O-CB 3.27Å; Q71-R74 PolarHBondContact O-N 2.91Å; Q71-R74 VanDerWaalsContact O-N 3.17Å; R74-R78 WeakPolarHBondContact O-CG 3.43Å; R74-R78 PolarHBondContact O-N 3.41Å
75E96.8Very high97.3Very high118 Ų11860.3 Ų60.355%0.55130%0.301SS*.Hα-helixtrans-66.5-41175.5-67.8178.5179.300111.5Q71 T72 Y73 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.08Å; Q71-E75 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 2.81Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.35Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 2.93Å; E75-R78 VanDerWaalsContact O-N 3.14Å; E75-N79 PolarHBondContact O-N 3.11Å; E75-N79 PolarHBondContact O-ND2 3.09Å
76S97.3Very high97.3Very high38 Ų3860 Ų6027%0.26630%0.298SS..Hα-helixtrans-59.9-43.3176.8-58.20000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.34Å; T72-S76 PolarHBondContact O-N 2.8Å; T72-S76 PolarHBondContact O-OG 2.69Å; Y73-S76 PolarHBondContact O-N 2.77Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.68Å; S76-N79 PolarHBondContact O-N 3.45Å; S76-L80 WeakPolarHBondContact O-CG 3.42Å; S76-L80 PolarHBondContact O-N 3.5Å
77L97.8Very high97.1Very high8 Ų863.7 Ų63.74%0.04232%0.324CS..Hα-helixtrans-59.4-40.8175-79.9164.2000112.1A10 P19 Y73 E75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.08Å; P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.81Å; Y73-L77 WeakPolarHBondContact O-CB 3.26Å; Y73-L77 WeakPolarHBondContact O-CG 3.23Å; Y73-L77 PolarHBondContact O-N 3.06Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.35Å; L77-R81 VanDerWaalsContact O-CB 3.31Å; L77-R81 WeakPolarHBondContact O-CB 3.38Å; L77-R81 PolarHBondContact O-N 3.07Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.17Å; L77-I94 HydrophobicContact CB-CD1 4.32Å; L77-I94 HydrophobicContact CD2-CD1 3.82Å; L77-I94 HydrophobicContact CD2-CG1 3.69Å; L77-I94 HydrophobicContact CG-CD1 3.69Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L77-Y117 HydrophobicContact CD2-CE2 4.41Å
78R95.9Very high96.7Very high144 Ų14466 Ų6654%0.54334%0.336SS..Hα-helixtrans-66.7-43.5176.5-68.1175.1-175.4165.21.6111.7R74 E75 S76 G82R74-R78 WeakPolarHBondContact O-CG 3.43Å; R74-R78 PolarHBondContact O-N 3.41Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 2.93Å; E75-R78 VanDerWaalsContact O-N 3.14Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.68Å; R78-G82 PolarHBondContact O-N 3.13Å; R78-G82 VanDerWaalsContact O-N 3.16Å
79N96.8Very high96.4Very high83 Ų8366.8 Ų66.844%0.44435%0.349SS..Hα-helixtrans-64-49.2179.5-72.4-24.1000111.8E75 S76 G82 Y83E75-N79 PolarHBondContact O-N 3.11Å; E75-N79 PolarHBondContact O-ND2 3.09Å; S76-N79 PolarHBondContact O-N 3.45Å; N79-G82 CarbonylContact O-C 3.6Å; N79-G82 WeakPolarHBondContact O-CA 3.08Å; N79-G82 PolarHBondContact O-N 2.95Å; N79-G82 VanDerWaalsContact O-N 3.1Å; N79-Y83 WeakPolarHBondContact O-CD1 3.44Å; N79-Y83 PolarHBondContact O-N 3.42Å
80L97.6Very high96.1Very high11 Ų1166.4 Ų66.46%0.05835%0.352CS..Hα-helixtrans-62.4-45.4179.9-68.8-180000111.5S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CG 3.42Å; S76-L80 PolarHBondContact O-N 3.5Å; L80-G82 PolarHBondContact O-N 3.29Å; L80-Y83 HydrophobicContact CD2-CD2 4.22Å; L80-Y83 PolarHBondContact O-N 2.94Å; L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.43Å; L80-Y84 PolarHBondContact O-N 2.82Å; L80-I94 HydrophobicContact CD1-CD1 3.43Å; L80-I94 VanDerWaalsContact CD1-CD1 3.43Å; L80-I94 HydrophobicContact CD1-CG1 3.59Å; L80-I94 HydrophobicContact CG-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD1 4.37Å; L80-Y117 HydrophobicContact CB-CD2 4.29Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.91Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD1 4.4Å; L80-Y117 HydrophobicContact CD1-CD2 3.49Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.49Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.78Å; L80-Y122 HydrophobicContact CD2-CD2 4.36Å; L80-Y122 HydrophobicContact CD2-CE1 3.79Å; L80-Y122 HydrophobicContact CD2-CE2 3.56Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.31Å
81R96.8Very high96.1Very high67 Ų6769 Ų6925%0.25337%0.371SS..Hα-helixtrans-52.7-41.4173.7-172.2-170.168159.512.5111.6L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.31Å; L77-R81 WeakPolarHBondContact O-CB 3.38Å; L77-R81 PolarHBondContact O-N 3.07Å; L77-R81 VanDerWaalsContact O-N 3.13Å; R81-N85 PolarHBondContact O-N 2.81Å; R81-N85 VanDerWaalsContact O-N 3.14Å; R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 2.63Å; R81-E88 IonicContact CZ-OE1 2.76Å; R81-E88 VanDerWaalsContact CZ-OE1 3.27Å; R81-E88 VanDerWaalsContact NH1-CA 3.29Å; R81-E88 VanDerWaalsContact NH1-CB 3.3Å; R81-E88 IonicContact NH1-OE1 3.77Å; R81-E88 PolarHBondContact NH1-OE1 3.2Å; R81-E88 IonicContact NH2-OE1 3.64Å; R81-E88 PolarHBondContact NH2-OE1 3.11Å
82G96.9Very high96.1Very high42 Ų4265.8 Ų65.843%0.43336%0.356SS..Hα-helixtrans-65.9-45.7174.700000113.4R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.13Å; R78-G82 VanDerWaalsContact O-N 3.16Å; N79-G82 CarbonylContact O-C 3.6Å; N79-G82 WeakPolarHBondContact O-CA 3.08Å; N79-G82 PolarHBondContact O-N 2.95Å; N79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 3.29Å; G82-Y84 PolarHBondContact O-N 2.85Å; G82-N85 PolarHBondContact O-N 2.81Å; G82-N85 VanDerWaalsContact O-N 3.09Å; G82-N85 PolarHBondContact O-OD1 2.83Å
83Y97.7Very high96.1Very high58 Ų5865.1 Ų65.123%0.22735%0.349CS..Hα-helixtrans-61.5-35.1179.3-63.8-9.4000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.44Å; N79-Y83 PolarHBondContact O-N 3.42Å; L80-Y83 HydrophobicContact CD2-CD2 4.22Å; L80-Y83 PolarHBondContact O-N 2.94Å; Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CB 4.39Å; Y83-I141 HydrophobicContact CD2-CD1 4.35Å; Y83-I141 HydrophobicContact CD2-CG2 4.47Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.21Å; Y83-I141 HydrophobicContact CE2-CG2 3.92Å; Y83-I141 HydrophobicContact CG-CD1 4.08Å; Y83-K145 PolarHBondContact OH-NZ 2.8Å
84Y97.7Very high96.2Very high67 Ų6764.8 Ų64.826%0.26335%0.349SS..THydrogen-bonded Turntrans-91.13.1177.7-70.4-76.7000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.43Å; L80-Y84 PolarHBondContact O-N 2.82Å; G82-Y84 PolarHBondContact O-N 2.85Å; Y84-Q86 PolarHBondContact O-N 2.83Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CG-CE1 4.33Å; Y84-Y122 HydrophobicContact CE2-CD2 4.29Å; Y84-Y122 AromaticContact CE2-CE2 3.94Å; Y84-Y122 HydrophobicContact CE2-CE2 3.94Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.19Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.5Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.99Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 3.07Å; Y84-D136 VanDerWaalsContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 3.23Å; Y84-A138 HydrophobicContact CD1-CB 4.1Å; Y84-A138 HydrophobicContact CD2-CB 4.28Å; Y84-A138 HydrophobicContact CE1-CB 3.58Å; Y84-A138 HydrophobicContact CE2-CB 3.78Å; Y84-A138 HydrophobicContact CG-CB 4.42Å; Y84-A138 VanDerWaalsContact CZ-CB 3.41Å
85N96.7Very high96.3Very high152 Ų15266.3 Ų66.381%0.81336%0.358SS*.THydrogen-bonded Turntrans50.938.9-176.8-60.4-55.5000113.5R81 G82R81-N85 PolarHBondContact O-N 2.81Å; R81-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-N 2.81Å; G82-N85 VanDerWaalsContact O-N 3.09Å; G82-N85 PolarHBondContact O-OD1 2.83Å
86Q96.8Very high96.4Very high58 Ų5863.1 Ų63.127%0.27134%0.34SS..  trans-85.3151.6-176.8-70.6166.2-34.900111.9R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 2.63Å; Y84-Q86 PolarHBondContact O-N 2.83Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-CE1 2.8Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-Y117 PolarHBondContact OE1-OH 2.74Å; Q86-D118 PolarHBondContact NE2-OD2 2.91Å
87S94.9Very high96.4Very high78 Ų7862.7 Ų62.755%0.54534%0.335SS..  trans-69.3155.9-178.577.80000113.1A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.78Å; S87-G90 PolarHBondContact O-N 3.16Å
88E90.4Very high96.5Very high142 Ų14263.4 Ų63.466%0.66434%0.337SS*.THydrogen-bonded Turntrans-69.4-22.4177.7-51.1-143.6115.400114.6R81 G90R81-E88 IonicContact CZ-OE1 2.76Å; R81-E88 VanDerWaalsContact CZ-OE1 3.27Å; R81-E88 VanDerWaalsContact NH1-CA 3.29Å; R81-E88 VanDerWaalsContact NH1-CB 3.3Å; R81-E88 IonicContact NH1-OE1 3.77Å; R81-E88 PolarHBondContact NH1-OE1 3.2Å; R81-E88 IonicContact NH2-OE1 3.64Å; R81-E88 PolarHBondContact NH2-OE1 3.11Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.83Å
89A91.4Very high96.6Very high86 Ų8656.6 Ų56.671%0.71131%0.311SS*.THydrogen-bonded Turntrans-78.3-11.718000000113S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.78Å
90G92.1Very high96.7Very high19 Ų1952.6 Ų52.620%0.19629%0.29CS..  trans-74.9132.3-179.800000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.05Å; S87-G90 PolarHBondContact O-N 3.16Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.83Å; G90-H92 PolarHBondContact O-CD2 3.15Å
91S95.6Very high96.7Very high73 Ų7353.2 Ų53.251%0.5129%0.293SS..  trans-87.3132.8166.3-176.60000108.8S12S12-S91 PolarHBondContact O-OG 2.84Å
92H97.9Very high96.8Very high16 Ų1650.2 Ų50.27%0.07428%0.282CS..  trans-133.6151.1-172.6-62.7-71.8000110.2M11 S12 L77 Q86 G90 Y117 D118M11-H92 CarbonylContact C-O 3.54Å; M11-H92 WeakPolarHBondContact CA-O 3.24Å; S12-H92 PolarHBondContact N-O 3.16Å; S12-H92 PolarHBondContact OG-N 3.12Å; S12-H92 PolarHBondContact OG-O 3Å; L77-H92 HydrophobicContact CD2-CB 4.17Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-CE1 2.8Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; G90-H92 PolarHBondContact O-CD2 3.15Å; H92-Y117 HydrophobicContact CB-CE2 3.78Å; H92-Y117 WeakPolarHBondContact CB-OH 3.12Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.36Å; H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.36Å; H92-D118 IonicContact CG-OD1 3.29Å; H92-D118 IonicContact CG-OD2 3.02Å; H92-D118 IonicContact ND1-OD1 3.73Å; H92-D118 IonicContact ND1-OD2 3.65Å; H92-D118 PolarHBondContact ND1-OD2 3.04Å
93I98.2Very high96.8Very high48 Ų4848.6 Ų48.625%0.24627%0.266CS..EExtended strand (participates in β ladder)trans-127.8131.3-177.5-174.1165.8000110.6T9 A10 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CD1 3.67Å; T9-I93 HydrophobicContact CG2-CG1 4Å; A10-I93 CarbonylContact O-C 3.54Å; A10-I93 WeakPolarHBondContact O-CA 3.37Å; I93-Q95 HydrophobicContact CD1-CG 4.21Å; I93-Q95 HydrophobicContact CG1-CG 4.01Å; I93-Y117 WeakPolarHBondContact O-CA 3.28Å; I93-Y117 VanDerWaalsContact O-CD2 3.23Å; I93-Y117 WeakPolarHBondContact O-CD2 3.48Å; I93-D118 PolarHBondContact N-OD1 3.38Å; I93-D118 PolarHBondContact O-N 2.92Å
94I98.4Very high96.6Very high8 Ų852 Ų524%0.04130%0.295CS..EExtended strand (participates in β ladder)trans-109.4133.8166.7-57.9171.8000107.5T9 A10 Y73 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.26Å; A10-I94 PolarHBondContact N-O 2.88Å; A10-I94 PolarHBondContact O-N 3.45Å; Y73-I94 HydrophobicContact CD1-CB 4.16Å; Y73-I94 HydrophobicContact CD1-CD1 4.49Å; Y73-I94 HydrophobicContact CD1-CG2 3.97Å; Y73-I94 HydrophobicContact CE1-CB 4.34Å; Y73-I94 HydrophobicContact CE1-CG2 3.71Å; L77-I94 HydrophobicContact CB-CD1 4.32Å; L77-I94 HydrophobicContact CD2-CD1 3.82Å; L77-I94 HydrophobicContact CD2-CG1 3.69Å; L77-I94 HydrophobicContact CG-CD1 3.69Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L80-I94 HydrophobicContact CD1-CD1 3.43Å; L80-I94 VanDerWaalsContact CD1-CD1 3.43Å; L80-I94 HydrophobicContact CD1-CG1 3.59Å; L80-I94 HydrophobicContact CG-CD1 4.39Å; I94-A116 WeakPolarHBondContact CA-O 3.36Å; I94-Y117 HydrophobicContact CG1-CD2 3.69Å; I94-Y117 HydrophobicContact CG1-CE2 4.04Å
95Q98.6Very high96.4Very high77 Ų7753.3 Ų53.336%0.3631%0.307SS..EExtended strand (participates in β ladder)trans-123.1141.5171.4-59.6178.6-82.600109.1Y8 T9 I93 S115 A116Y8-Q95 CarbonylContact O-C 3.59Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.5Å; T9-Q95 HydrophobicContact CG2-CG 4.19Å; I93-Q95 HydrophobicContact CD1-CG 4.21Å; I93-Q95 HydrophobicContact CG1-CG 4.01Å; Q95-S115 CarbonylContact O-C 3.55Å; Q95-S115 WeakPolarHBondContact O-CA 3.33Å; Q95-A116 PolarHBondContact N-O 2.84Å; Q95-A116 PolarHBondContact O-N 2.89Å
96R98.6Very high96.3Very high50 Ų5046.8 Ų46.819%0.18928%0.276CS..EExtended strand (participates in β ladder)trans-129.9133.8170.5-177.9-177.7175.2-161.8-3.6109.3F7 Y8 Y73 Y98 D113 Q114F7-R96 CarbonylContact C-O 3.59Å; F7-R96 WeakPolarHBondContact CA-O 3.23Å; Y8-R96 PolarHBondContact N-O 2.87Å; Y8-R96 PolarHBondContact O-N 2.88Å; Y73-R96 WeakPolarHBondContact OH-CB 3.18Å; Y73-R96 WeakPolarHBondContact OH-CD 3.07Å; R96-Y98 HydrophobicContact CG-CD1 4.41Å; R96-D113 IonicContact CZ-OD1 3.5Å; R96-D113 IonicContact NE-OD1 2.74Å; R96-D113 PolarHBondContact NE-OD1 2.95Å; R96-D113 IonicContact NE-OD2 2.79Å; R96-D113 IonicContact NH2-OD1 3.95Å; R96-D113 PolarHBondContact NH2-OD1 3.23Å; R96-Q114 CarbonylContact C-O 3.56Å; R96-Q114 VanDerWaalsContact CA-O 3.22Å; R96-Q114 WeakPolarHBondContact CA-O 3.07Å
97M98.7Very high96.2Very high30 Ų3052 Ų5215%0.14829%0.293CS..EExtended strand (participates in β ladder)trans-115.5128.1167.1-176-78.8-64.300108.3R5 Y6 F7 Y112 Q114R5-M97 HydrophobicContact CG-SD 4.33Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.84Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 3.88Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.77Å; M97-Y112 HydrophobicContact CE-CD1 4.11Å; M97-Y112 HydrophobicContact CE-CG 4.21Å; M97-Y112 HydrophobicContact SD-CG 4.48Å; M97-Q114 HydrophobicContact CE-CG 4.39Å; M97-Q114 PolarHBondContact N-O 3.17Å; M97-Q114 PolarHBondContact O-N 3.46Å
98Y98.6Very high96.4Very high23 Ų2350.7 Ų50.79%0.0928%0.279CS..EExtended strand (participates in β ladder)trans-143.4154.1173.373.8-83.1000110.3Y6 Y8 R96 Y112 D113 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.43Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.72Å; Y6-Y98 HydrophobicContact CD2-CE2 3.72Å; Y6-Y98 AromaticContact CD2-CZ 3.71Å; Y6-Y98 HydrophobicContact CG-CE1 4.18Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.7Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.91Å; Y8-Y98 HydrophobicContact CD1-CE1 4.29Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.79Å; Y8-Y98 HydrophobicContact CE1-CE1 3.79Å; Y8-Y98 AromaticContact CE2-CE1 3.78Å; Y8-Y98 HydrophobicContact CE2-CE1 3.78Å; Y8-Y98 AromaticContact CZ-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CZ 3.9Å; Y8-Y98 PolarHBondContact OH-OH 2.83Å; R96-Y98 HydrophobicContact CG-CD1 4.41Å; Y98-Y112 VanDerWaalsContact CA-O 3.22Å; Y98-Y112 WeakPolarHBondContact CA-O 3.45Å; Y98-Y112 WeakPolarHBondContact CB-O 3.23Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.09Å; Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.83Å; Y98-Y158 HydrophobicContact CE2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CZ 4Å
99G98.6Very high96.8Very high0 Ų049.7 Ų49.70%028%0.278CS..EExtended strand (participates in β ladder)trans165.1-177.4-172.400000113.8M4 Y112 L159M4-G99 CarbonylContact O-C 3.49Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; G99-Y112 PolarHBondContact N-O 2.75Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 PolarHBondContact O-N 3.4Å; G99-L159 WeakPolarHBondContact O-CD2 3.25Å
100C98.7Very high97.1Very high0 Ų049.2 Ų49.20%026%0.257CS..EExtended strand (participates in β ladder)trans-138.7148.3178.8550000111.4S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.55Å; S3-C100 WeakPolarHBondContact CA-O 3.14Å; M4-C100 PolarHBondContact N-O 2.82Å; M4-C100 PolarHBondContact O-N 2.81Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.54Å; C100-R110 VanDerWaalsContact CA-O 3.25Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.36Å; C100-C163 PolarHBondContact N-SG 3.14Å; C100-C163 WeakPolarHBondContact SG-CB 3.42Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.09Å
101D98.6Very high97.4Very high24 Ų2448.6 Ų48.613%0.12825%0.251CS..EExtended strand (participates in β ladder)trans-104.6141.6165.8-62.4-25.9000109.2H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.5Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; S3-D101 WeakPolarHBondContact CB-OD1 3.35Å; R5-D101 IonicContact CZ-OD1 3.51Å; R5-D101 IonicContact NH1-OD1 3.27Å; R5-D101 IonicContact NH2-OD1 2.77Å; R5-D101 PolarHBondContact NH2-OD1 2.95Å; R5-D101 IonicContact NH2-OD2 2.66Å; R5-D101 PolarHBondContact NH2-OD2 2.86Å; D101-L109 HydrophobicContact CB-CB 4.28Å; D101-L109 PolarHBondContact O-N 3.45Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 2.86Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.23Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.5Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.01Å
102V98.2Very high97.5Very high3 Ų346.9 Ų46.92%0.01823%0.234CC..EExtended strand (participates in β ladder)trans-118.8139.7174-62.60000111.6S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.05Å; S1-V102 VanDerWaalsContact CB-O 3.26Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.8Å; H2-V102 PolarHBondContact O-N 2.86Å; V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.37Å; V102-R107 WeakPolarHBondContact CB-O 3.5Å; V102-V164 HydrophobicContact CG1-CB 4.37Å; V102-V164 HydrophobicContact CG1-CG1 3.99Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.9Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.21Å
103G96.8Very high97.5Very high9 Ų946.1 Ų46.19%0.09323%0.23CC..  trans-70.4173.9174.600000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 3.5Å; G103-G106 WeakPolarHBondContact O-CA 3.2Å; G103-G106 PolarHBondContact O-N 3.24Å; G103-R107 PolarHBondContact N-O 3.25Å
104P94Very high97.6Very high130 Ų13047.7 Ų47.784%0.84424%0.237SC*.THydrogen-bonded Turntrans-59.9-25.1174-22.433.8000114G106P104-G106 PolarHBondContact O-N 2.93Å
105D93.8Very high97.6Very high94 Ų9448.1 Ų48.150%0.50324%0.24SC..THydrogen-bonded Turntrans-80.33.5173.470.9-17.2000113G103 R107G103-D105 PolarHBondContact O-N 3.5Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 WeakPolarHBondContact OD1-CB 3.22Å; D105-R107 PolarHBondContact OD1-N 3.47Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.36Å; D105-R107 WeakPolarHBondContact OD2-CG 3.33Å; D105-R107 IonicContact OD2-CZ 3.18Å; D105-R107 IonicContact OD2-NE 2.84Å; D105-R107 IonicContact OD2-NH1 3.2Å; D105-R107 PolarHBondContact OD2-NH1 2.85Å
106G92.8Very high97.6Very high15 Ų1545.3 Ų45.316%0.15523%0.23CC..SBendtrans73.71.3-179.200000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.2Å; G103-G106 PolarHBondContact O-N 3.24Å; P104-G106 PolarHBondContact O-N 2.93Å; G106-V164 WeakPolarHBondContact O-CG1 3.18Å; G106-R168 VanDerWaalsContact O-CZ 3.23Å; G106-R168 PolarHBondContact O-NE 2.88Å; G106-R168 PolarHBondContact O-NH2 2.93Å
107R96.4Very high97.6Very high167 Ų16743.4 Ų43.463%0.6322%0.223SC*.SBendtrans-80.4156.6179.9-63.8-171.4-180126-11.3111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.37Å; V102-R107 WeakPolarHBondContact CB-O 3.5Å; G103-R107 PolarHBondContact N-O 3.25Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 WeakPolarHBondContact OD1-CB 3.22Å; D105-R107 PolarHBondContact OD1-N 3.47Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.36Å; D105-R107 WeakPolarHBondContact OD2-CG 3.33Å; D105-R107 IonicContact OD2-CZ 3.18Å; D105-R107 IonicContact OD2-NE 2.84Å; D105-R107 IonicContact OD2-NH1 3.2Å; D105-R107 PolarHBondContact OD2-NH1 2.85Å; R107-L109 PolarHBondContact O-N 2.97Å
108L98.1Very high97.6Very high50 Ų5044.8 Ų44.826%0.26223%0.231SC..EExtended strand (participates in β ladder)trans-55.6122.9173.1-175.466.7000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.18Å; L108-L129 HydrophobicContact CD2-CD1 4.07Å; L108-E160 HydrophobicContact CD2-CB 4.36Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å
109L97.9Very high97.5Very high121 Ų12146.5 Ų46.563%0.63426%0.256SS*.EExtended strand (participates in β ladder)trans-94.8-41.6170.2-179.762.9000110.3D101 R107D101-L109 HydrophobicContact CB-CB 4.28Å; D101-L109 PolarHBondContact O-N 3.45Å; R107-L109 PolarHBondContact O-N 2.97Å
110R98Very high97.5Very high76 Ų7654.3 Ų54.329%0.28729%0.29SS..EExtended strand (participates in β ladder)trans-158139.6-178.4-176.4169.7-179106.9-1.6112C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.54Å; C100-R110 VanDerWaalsContact CA-O 3.25Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 2.86Å; L108-R110 WeakPolarHBondContact CD1-O 3.18Å; R110-Y112 HydrophobicContact CB-CE2 4.16Å; R110-Y112 VanDerWaalsContact CD-OH 3.31Å; R110-Y112 WeakPolarHBondContact CD-OH 3.42Å; R110-Y112 HydrophobicContact CG-CD2 4.33Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.81Å; R110-E127 IonicContact CZ-OE1 2.69Å; R110-E127 IonicContact NH1-OE1 3.1Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 3.45Å; R110-E127 PolarHBondContact NH1-OE2 2.95Å; R110-E127 IonicContact NH2-OE1 2.63Å; R110-E127 PolarHBondContact NH2-OE1 3.34Å
111G98.4Very high97.5Very high6 Ų660.9 Ų60.96%0.06233%0.325CS..EExtended strand (participates in β ladder)trans-104.7152.8167.600000111.7
112Y98.5Very high97.5Very high37 Ų3760.2 Ų60.215%0.14532%0.321CS..EExtended strand (participates in β ladder)trans-134.5139.2179.2-56.1-95.3000110.8R5 M97 Y98 G99 D101 R110R5-Y112 PolarHBondContact NH2-OH 3.23Å; M97-Y112 HydrophobicContact CE-CD1 4.11Å; M97-Y112 HydrophobicContact CE-CG 4.21Å; M97-Y112 HydrophobicContact SD-CG 4.48Å; Y98-Y112 VanDerWaalsContact CA-O 3.22Å; Y98-Y112 WeakPolarHBondContact CA-O 3.45Å; Y98-Y112 WeakPolarHBondContact CB-O 3.23Å; G99-Y112 PolarHBondContact N-O 2.75Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 PolarHBondContact O-N 3.4Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.23Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.5Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.01Å; R110-Y112 HydrophobicContact CB-CE2 4.16Å; R110-Y112 VanDerWaalsContact CD-OH 3.31Å; R110-Y112 WeakPolarHBondContact CD-OH 3.42Å; R110-Y112 HydrophobicContact CG-CD2 4.33Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.81Å
113D98.6Very high97.5Very high1 Ų160.2 Ų60.21%0.00532%0.321CS..EExtended strand (participates in β ladder)trans-149.9113.7160.5-167.284.2000108.5R96 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.5Å; R96-D113 IonicContact NE-OD1 2.74Å; R96-D113 PolarHBondContact NE-OD1 2.95Å; R96-D113 IonicContact NE-OD2 2.79Å; R96-D113 IonicContact NH2-OD1 3.95Å; R96-D113 PolarHBondContact NH2-OD1 3.23Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.09Å; D113-A124 CarbonylContact O-C 3.52Å; D113-A124 WeakPolarHBondContact O-CA 3.43Å; D113-L125 HydrophobicContact CB-CB 3.85Å; D113-L125 HydrophobicContact CB-CD2 4.18Å; D113-L125 PolarHBondContact O-N 2.87Å; D113-L155 HydrophobicContact CB-CD1 4.36Å
114Q98.6Very high97.6Very high81 Ų8161 Ų6138%0.37933%0.326SS..EExtended strand (participates in β ladder)trans-139.8134.2-174.1-61.7-179.5-1900109.2R96 M97 A124R96-Q114 CarbonylContact C-O 3.56Å; R96-Q114 VanDerWaalsContact CA-O 3.22Å; R96-Q114 WeakPolarHBondContact CA-O 3.07Å; M97-Q114 HydrophobicContact CE-CG 4.39Å; M97-Q114 PolarHBondContact N-O 3.17Å; M97-Q114 PolarHBondContact O-N 3.46Å; Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.87Å
115S98.7Very high97.8Very high17 Ų1755.3 Ų55.312%0.11929%0.288CS..EExtended strand (participates in β ladder)trans-123.1143.3176-590000111.1Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.55Å; Q95-S115 WeakPolarHBondContact O-CA 3.33Å; S115-Y122 WeakPolarHBondContact O-CA 3.37Å; S115-Y122 WeakPolarHBondContact O-CB 3.2Å; S115-Y122 PolarHBondContact O-N 3.46Å; S115-I123 PolarHBondContact N-O 3.5Å; S115-I123 PolarHBondContact O-N 3.5Å
116A98.8Very high98.1Very high18 Ų1852.9 Ų52.915%0.14928%0.275CS..EExtended strand (participates in β ladder)trans-125.1148.6175.500000110.2I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.36Å; Q95-A116 PolarHBondContact N-O 2.84Å; Q95-A116 PolarHBondContact O-N 2.89Å; A116-K120 CarbonylContact C-O 3.47Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å
117Y98.6Very high98.3Very high10 Ų1058.8 Ų58.84%0.03930%0.299CS..EExtended strand (participates in β ladder)trans-128.2127.3176.1-173.8-125.2000110.1L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.41Å; L80-Y117 HydrophobicContact CB-CD1 4.37Å; L80-Y117 HydrophobicContact CB-CD2 4.29Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.91Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD1 4.4Å; L80-Y117 HydrophobicContact CD1-CD2 3.49Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.49Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.78Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CG-CE1 4.33Å; Q86-Y117 PolarHBondContact OE1-OH 2.74Å; H92-Y117 HydrophobicContact CB-CE2 3.78Å; H92-Y117 WeakPolarHBondContact CB-OH 3.12Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.36Å; I93-Y117 WeakPolarHBondContact O-CA 3.28Å; I93-Y117 VanDerWaalsContact O-CD2 3.23Å; I93-Y117 WeakPolarHBondContact O-CD2 3.48Å; I94-Y117 HydrophobicContact CG1-CD2 3.69Å; I94-Y117 HydrophobicContact CG1-CE2 4.04Å; Y117-G119 PolarHBondContact O-N 2.87Å; Y117-K120 PolarHBondContact N-O 2.65Å; Y117-K120 PolarHBondContact O-N 3.27Å
118D98.1Very high98.3Very high59 Ų5954.9 Ų54.932%0.31629%0.29SS..THydrogen-bonded Turntrans50.738.8-175.9-66-19.3000113.4Q86 H92 I93 K120Q86-D118 PolarHBondContact NE2-OD2 2.91Å; H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.36Å; H92-D118 IonicContact CG-OD1 3.29Å; H92-D118 IonicContact CG-OD2 3.02Å; H92-D118 IonicContact ND1-OD1 3.73Å; H92-D118 IonicContact ND1-OD2 3.65Å; H92-D118 PolarHBondContact ND1-OD2 3.04Å; I93-D118 PolarHBondContact N-OD1 3.38Å; I93-D118 PolarHBondContact O-N 2.92Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 2.75Å
119G97Very high98.3Very high59 Ų5953 Ų5361%0.60828%0.28SS*.THydrogen-bonded Turntrans76.87.4177.900000115.1Y117Y117-G119 PolarHBondContact O-N 2.87Å
120K98.4Very high98.3Very high163 Ų16350.3 Ų50.371%0.70927%0.272SS*.EExtended strand (participates in β ladder)trans-112.1147.3175.8-61.9-179.8-177.4177.60110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.47Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å; Y117-K120 PolarHBondContact N-O 2.65Å; Y117-K120 PolarHBondContact O-N 3.27Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 2.75Å; K120-Y122 PolarHBondContact O-N 2.83Å
121D98.6Very high98.3Very high138 Ų13848.5 Ų48.574%0.73827%0.271SS*.EExtended strand (participates in β ladder)trans-54136.6173.2-65.5-18.7000110.3A135D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.34Å
122Y98.8Very high98.3Very high10 Ų1048.7 Ų48.74%0.03927%0.27CS..EExtended strand (participates in β ladder)trans-116.7-63.6179.2-179.4-107.4000110.4L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.36Å; L80-Y122 HydrophobicContact CD2-CE1 3.79Å; L80-Y122 HydrophobicContact CD2-CE2 3.56Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.31Å; Y84-Y122 HydrophobicContact CE2-CD2 4.29Å; Y84-Y122 AromaticContact CE2-CE2 3.94Å; Y84-Y122 HydrophobicContact CE2-CE2 3.94Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.19Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.5Å; S115-Y122 WeakPolarHBondContact O-CA 3.37Å; S115-Y122 WeakPolarHBondContact O-CB 3.2Å; S115-Y122 PolarHBondContact O-N 3.46Å; K120-Y122 PolarHBondContact O-N 2.83Å; Y122-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 PolarHBondContact O-N 2.98Å; Y122-A138 PolarHBondContact OH-O 3.32Å; Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.5Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.42Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.19Å
123I98.8Very high98.4Very high4 Ų450.6 Ų50.62%0.02129%0.286CS..EExtended strand (participates in β ladder)trans-149.1142.2178.9-162.9172.2000110.7S115 W132 T133 T142 Q143 W146S115-I123 PolarHBondContact N-O 3.5Å; S115-I123 PolarHBondContact O-N 3.5Å; I123-W132 HydrophobicContact CD1-CB 4.3Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 3.35Å; I123-T142 HydrophobicContact CD1-CG2 4.05Å; I123-Q143 HydrophobicContact CD1-CB 3.95Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.2Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å
124A98.8Very high98.4Very high24 Ų2451.7 Ų51.720%0.19830%0.295CS..EExtended strand (participates in β ladder)trans-135.6138.3179.600000111.6D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.52Å; D113-A124 WeakPolarHBondContact O-CA 3.43Å; Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.87Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; A124-T133 PolarHBondContact N-O 3.03Å; A124-T133 PolarHBondContact O-N 3.19Å
125L98.8Very high98.4Very high11 Ų1150.7 Ų50.76%0.05830%0.3CS..EExtended strand (participates in β ladder)trans-71.6130.7167.9-175.768000109D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.85Å; D113-L125 HydrophobicContact CB-CD2 4.18Å; D113-L125 PolarHBondContact O-N 2.87Å; L125-L129 HydrophobicContact CD2-CD2 3.74Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; L125-W132 HydrophobicContact CB-CE3 4.01Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; L125-A152 HydrophobicContact CD1-CB 4.08Å; L125-L155 HydrophobicContact CD2-CB 4.38Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å
126N98.6Very high98.3Very high43 Ų4352.7 Ų52.723%0.2331%0.309CS..  trans-76.3165178.9-66.3-28.9000111.4D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.79Å; N126-D128 VanDerWaalsContact O-N 3.13Å; N126-L129 PolarHBondContact O-N 2.82Å; N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.2Å; N126-S131 PolarHBondContact N-O 2.9Å; N126-S131 PolarHBondContact ND2-O 2.94Å; N126-S131 PolarHBondContact ND2-OG 2.64Å; N126-W132 PolarHBondContact ND2-N 3.5Å; N126-T133 PolarHBondContact ND2-OG1 3.45Å; N126-T133 PolarHBondContact OD1-OG1 3.39Å
127E97.6Very high98.3Very high139 Ų13957 Ų5765%0.6533%0.334SS*.THydrogen-bonded Turntrans-63.2-22.5-175.5-44-165.9163.700113.5R110 L129R110-E127 IonicContact CZ-OE1 2.69Å; R110-E127 IonicContact NH1-OE1 3.1Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 3.45Å; R110-E127 PolarHBondContact NH1-OE2 2.95Å; R110-E127 IonicContact NH2-OE1 2.63Å; R110-E127 PolarHBondContact NH2-OE1 3.34Å; E127-L129 PolarHBondContact O-N 3.14Å
128D97.8Very high98.3Very high85 Ų8557 Ų5746%0.45534%0.337SS..THydrogen-bonded Turntrans-71.7-6.4174.767.520.6000113.6N126 S130 S131N126-D128 PolarHBondContact O-N 2.79Å; N126-D128 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-N 3.14Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 WeakPolarHBondContact OD1-CA 3.48Å; D128-S130 PolarHBondContact OD1-N 2.63Å; D128-S130 PolarHBondContact OD1-OG 2.83Å; D128-S130 PolarHBondContact OD2-OG 2.94Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.11Å; D128-S131 PolarHBondContact OD1-OG 3.2Å; D128-S131 VanDerWaalsContact OD1-OG 3.14Å; D128-S131 PolarHBondContact OD2-OG 2.82Å
129L98.2Very high98.3Very high10 Ų1054.2 Ų54.25%0.05232%0.322CS..SBendtrans52.829.9-177.4-52.9-177.9000113.6L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.07Å; L125-L129 HydrophobicContact CD2-CD2 3.74Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; N126-L129 PolarHBondContact O-N 2.82Å; E127-L129 PolarHBondContact O-N 3.14Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.16Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L129-E160 HydrophobicContact CD1-CG 4.33Å
130S97.7Very high98.3Very high66 Ų6654.9 Ų54.946%0.46231%0.309SS..SBendtrans-140.1-24.9-174.970.20000113.6D128D128-S130 PolarHBondContact O-N 3.14Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 WeakPolarHBondContact OD1-CA 3.48Å; D128-S130 PolarHBondContact OD1-N 2.63Å; D128-S130 PolarHBondContact OD1-OG 2.83Å; D128-S130 PolarHBondContact OD2-OG 2.94Å
131S98Very high98.3Very high37 Ų3749.9 Ų49.926%0.25929%0.289SS..  trans-120.7162.4-178.3690000112N126 D128N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.2Å; N126-S131 PolarHBondContact N-O 2.9Å; N126-S131 PolarHBondContact ND2-O 2.94Å; N126-S131 PolarHBondContact ND2-OG 2.64Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.11Å; D128-S131 PolarHBondContact OD1-OG 3.2Å; D128-S131 VanDerWaalsContact OD1-OG 3.14Å; D128-S131 PolarHBondContact OD2-OG 2.82Å
132W98.7Very high98.3Very high10 Ų1044.1 Ų44.14%0.03826%0.259CS..EExtended strand (participates in β ladder)trans-121.3146-175.7-61.793.6000111.2I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.3Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; L125-W132 HydrophobicContact CB-CE3 4.01Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; N126-W132 PolarHBondContact ND2-N 3.5Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 3.33Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.83Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 AromaticContact CE3-CZ3 3.99Å; W132-W146 HydrophobicContact CE3-CZ3 3.99Å; W132-W146 HydrophobicContact CH2-CD2 4.5Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 4Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.58Å; W132-W146 HydrophobicContact CZ3-CE3 3.58Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; W132-E151 HydrophobicContact CZ2-CB 4.41Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.69Å
133T98.7Very high98.3Very high78 Ų7845.3 Ų45.348%0.47927%0.265SS..EExtended strand (participates in β ladder)trans-108115.7166.1-65.80000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.35Å; A124-T133 PolarHBondContact N-O 3.03Å; A124-T133 PolarHBondContact O-N 3.19Å; N126-T133 PolarHBondContact ND2-OG1 3.45Å; N126-T133 PolarHBondContact OD1-OG1 3.39Å
134A98.7Very high98.3Very high24 Ų2452.6 Ų52.620%0.19829%0.292CS..EExtended strand (participates in β ladder)trans-94133.8173.400000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.98Å; A134-Q143 HydrophobicContact CB-CB 4.35Å
135A98.5Very high98.2Very high59 Ų5956.8 Ų56.849%0.48831%0.306SS..SBendtrans-77.3-31.3-176.100000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.34Å; Y122-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 PolarHBondContact O-N 2.98Å
136D98.1Very high98.2Very high59 Ų5959.8 Ų59.832%0.31632%0.317SS..SBendtrans-149.5-177.4-178.767.625.2000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.99Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 3.07Å; Y84-D136 VanDerWaalsContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 3.23Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.37Å; D136-A138 WeakPolarHBondContact OD1-CA 3.48Å; D136-A138 WeakPolarHBondContact OD1-CB 3.23Å; D136-A138 PolarHBondContact OD1-N 3.37Å; D136-A139 PolarHBondContact O-N 3.48Å; D136-A139 PolarHBondContact OD1-N 2.8Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.2Å; D136-Q140 VanDerWaalsContact O-N 3.07Å
137T97.9Very high98.2Very high109 Ų10962.1 Ų62.167%0.66933%0.326SS*.Hα-helixtrans-63.9-30.5-179.2-50.80000113.4
138A97.8Very high98.2Very high11 Ų1159.7 Ų59.79%0.09133%0.33CS..Hα-helixtrans-71.8-42.3176.100000110.3Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.1Å; Y84-A138 HydrophobicContact CD2-CB 4.28Å; Y84-A138 HydrophobicContact CE1-CB 3.58Å; Y84-A138 HydrophobicContact CE2-CB 3.78Å; Y84-A138 HydrophobicContact CG-CB 4.42Å; Y84-A138 VanDerWaalsContact CZ-CB 3.41Å; Y122-A138 PolarHBondContact OH-O 3.32Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.37Å; D136-A138 WeakPolarHBondContact OD1-CA 3.48Å; D136-A138 WeakPolarHBondContact OD1-CB 3.23Å; D136-A138 PolarHBondContact OD1-N 3.37Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.42Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.46Å; A138-I141 PolarHBondContact O-N 2.87Å
139A98.4Very high98.2Very high0 Ų058.1 Ų58.10%033%0.328CS..Hα-helixtrans-60.5-32.817400000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.5Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.42Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 3.48Å; D136-A139 PolarHBondContact OD1-N 2.8Å; A139-I141 PolarHBondContact O-N 3.34Å; A139-T142 PolarHBondContact O-N 3.33Å; A139-T142 VanDerWaalsContact O-N 3.07Å; A139-Q143 PolarHBondContact O-N 2.85Å
140Q98.6Very high98.2Very high72 Ų7264.8 Ų64.834%0.33635%0.353SS..Hα-helixtrans-60.8-26173.7-72.1176.3-2.100113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.98Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.2Å; D136-Q140 VanDerWaalsContact O-N 3.07Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.42Å; Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.29Å; Q140-R144 PolarHBondContact O-N 3Å; Q140-R144 VanDerWaalsContact O-N 3.14Å
141I98.2Very high98.2Very high58 Ų5864.6 Ų64.630%0.29735%0.345SS..Hα-helixtrans-66.4-45.9174.1-57172.2000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CB 4.39Å; Y83-I141 HydrophobicContact CD2-CD1 4.35Å; Y83-I141 HydrophobicContact CD2-CG2 4.47Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.21Å; Y83-I141 HydrophobicContact CE2-CG2 3.92Å; Y83-I141 HydrophobicContact CG-CD1 4.08Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.46Å; A138-I141 PolarHBondContact O-N 2.87Å; A139-I141 PolarHBondContact O-N 3.34Å; I141-K145 WeakPolarHBondContact O-CG 3.26Å; I141-K145 PolarHBondContact O-N 3.27Å
142T98.1Very high98.2Very high17 Ų1763.2 Ų63.210%0.10434%0.336CS..Hα-helixtrans-64.2-46175.3-67.30000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.19Å; I123-T142 HydrophobicContact CD1-CG2 4.05Å; A139-T142 PolarHBondContact O-N 3.33Å; A139-T142 VanDerWaalsContact O-N 3.07Å; T142-R144 PolarHBondContact O-N 3.46Å; T142-K145 WeakPolarHBondContact O-CB 3.39Å; T142-K145 PolarHBondContact O-N 3.28Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.91Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.34Å
143Q98.6Very high98.2Very high36 Ų3666.6 Ų66.617%0.16835%0.352CS..Hα-helixtrans-51.2-54.1178.5175.9174.520.500111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.95Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 3.33Å; A134-Q143 HydrophobicContact CB-CB 4.35Å; A139-Q143 PolarHBondContact O-N 2.85Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.29Å; Q143-W146 PolarHBondContact O-N 3.17Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; Q143-E147 HydrophobicContact CG-CG 4.33Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.29Å; Q143-E147 PolarHBondContact NE2-OE1 3.17Å; Q143-E147 WeakPolarHBondContact O-CB 3.43Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 3.19Å
144R98.6Very high98.1Very high156 Ų15669 Ų6959%0.58936%0.358SS*.Hα-helixtrans-60.4-36.9-178.7-68.7170.3-169.4148.48.3112.6Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.29Å; Q140-R144 PolarHBondContact O-N 3Å; Q140-R144 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 3.46Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.5Å; R144-A148 PolarHBondContact O-N 3.31Å
145K97.8Very high98.1Very high113 Ų11369.1 Ų69.149%0.49136%0.355SS..Hα-helixtrans-67-44.9176.8-72.4177.5176.4-174.90111.4Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.8Å; I141-K145 WeakPolarHBondContact O-CG 3.26Å; I141-K145 PolarHBondContact O-N 3.27Å; T142-K145 WeakPolarHBondContact O-CB 3.39Å; T142-K145 PolarHBondContact O-N 3.28Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.29Å; K145-A148 PolarHBondContact O-N 2.92Å; K145-A149 WeakPolarHBondContact O-CB 3.22Å; K145-A149 PolarHBondContact O-N 3.13Å
146W98Very high98Very high73 Ų7370.6 Ų70.628%0.27735%0.348SS..Hα-helixtrans-69.1-37.6-179.4-74.54.7000112.5I123 W132 T142 Q143 A149 R150 E151I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.2Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.83Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 AromaticContact CE3-CZ3 3.99Å; W132-W146 HydrophobicContact CE3-CZ3 3.99Å; W132-W146 HydrophobicContact CH2-CD2 4.5Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 4Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.58Å; W132-W146 HydrophobicContact CZ3-CE3 3.58Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.91Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.34Å; Q143-W146 PolarHBondContact O-N 3.17Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.23Å; W146-R150 PolarHBondContact O-N 2.94Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.88Å; W146-E151 HydrophobicContact CG-CB 4.22Å; W146-E151 HydrophobicContact CG-CG 3.87Å; W146-E151 PolarHBondContact O-N 3.29Å
147E98.4Very high98.1Very high93 Ų9370.9 Ų70.944%0.43536%0.358SS..Hα-helixtrans-63.4-46.7172.3-72.8170.2175.700111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.33Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.29Å; Q143-E147 PolarHBondContact NE2-OE1 3.17Å; Q143-E147 WeakPolarHBondContact O-CB 3.43Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 3.19Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 2.88Å; E147-R150 PolarHBondContact O-N 3.04Å; E147-R150 VanDerWaalsContact O-N 3.08Å
148A98.3Very high98.1Very high87 Ų8768.4 Ų68.472%0.71934%0.337SS*.Hα-helixtrans-62.6-34.9176.800000112.9R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.5Å; R144-A148 PolarHBondContact O-N 3.31Å; K145-A148 PolarHBondContact O-N 2.92Å; A148-R150 VanDerWaalsContact C-N 3.32Å
149A97.9Very high98.1Very high52 Ų5267.9 Ų67.943%0.4333%0.333SS..THydrogen-bonded Turntrans-84.7-2.3176.500000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.22Å; K145-A149 PolarHBondContact O-N 3.13Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.23Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 2.88Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 2.79Å
150R97.6Very high98.1Very high150 Ų15073 Ų7357%0.56636%0.357SS*.THydrogen-bonded Turntrans54.836.9-177.3-56.2174.270.6-174.4-0.1112.9W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.94Å; E147-R150 PolarHBondContact O-N 3.04Å; E147-R150 VanDerWaalsContact O-N 3.08Å; A148-R150 VanDerWaalsContact C-N 3.32Å; R150-A152 PolarHBondContact O-N 3Å; R150-E153 HydrophobicContact CB-CG 4.4Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.16Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.37Å; R150-E153 IonicContact NE-OE2 3.22Å; R150-E153 PolarHBondContact NE-OE2 3.07Å; R150-E153 IonicContact NH2-OE1 2.67Å; R150-E153 PolarHBondContact NH2-OE1 2.91Å; R150-E153 IonicContact NH2-OE2 2.85Å; R150-E153 PolarHBondContact NH2-OE2 2.87Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.31Å
151E97.7Very high98Very high63 Ų6370.7 Ų70.729%0.29435%0.352SS..Hα-helixtrans-58.2-34.6-177.1-68.9-69.5176.600112.8W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.41Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.88Å; W146-E151 HydrophobicContact CG-CB 4.22Å; W146-E151 HydrophobicContact CG-CG 3.87Å; W146-E151 PolarHBondContact O-N 3.29Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 2.79Å; E151-E153 PolarHBondContact O-N 3.27Å; E151-Q154 PolarHBondContact O-N 2.92Å; E151-Q154 VanDerWaalsContact O-N 3.16Å; E151-L155 PolarHBondContact O-N 3.27Å; E151-L155 VanDerWaalsContact O-N 3.07Å
152A98.3Very high98Very high8 Ų871 Ų717%0.06635%0.354CS..Hα-helixtrans-58.1-31.117800000112.5L125 W132 R150 L155 R156L125-A152 HydrophobicContact CD1-CB 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; R150-A152 PolarHBondContact O-N 3Å; A152-L155 PolarHBondContact O-N 3.21Å; A152-R156 VanDerWaalsContact O-CB 3.22Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 3.07Å
153E98Very high98Very high80 Ų8070.2 Ų70.237%0.37435%0.349SS..Hα-helixtrans-71.1-39179.4-64.2178.8-166.600112.4R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.4Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.16Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.37Å; R150-E153 IonicContact NE-OE2 3.22Å; R150-E153 PolarHBondContact NE-OE2 3.07Å; R150-E153 IonicContact NH2-OE1 2.67Å; R150-E153 PolarHBondContact NH2-OE1 2.91Å; R150-E153 IonicContact NH2-OE2 2.85Å; R150-E153 PolarHBondContact NH2-OE2 2.87Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.31Å; E151-E153 PolarHBondContact O-N 3.27Å; E153-A157 WeakPolarHBondContact O-CB 3.47Å; E153-A157 PolarHBondContact O-N 3.15Å
154Q96.9Very high98Very high130 Ų13068.9 Ų68.961%0.60734%0.343SS*.Hα-helixtrans-67.3-42.9175.9-59.8-174.428.700110.6E151 A157 Y158E151-Q154 PolarHBondContact O-N 2.92Å; E151-Q154 VanDerWaalsContact O-N 3.16Å; Q154-A157 PolarHBondContact O-N 3.18Å; Q154-Y158 PolarHBondContact O-N 3.23Å
155L97.8Very high98Very high26 Ų2667.1 Ų67.114%0.13634%0.342CS..Hα-helixtrans-64.4-44.5176.3-69.8171.9000111.5D113 L125 W132 E151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.36Å; L125-L155 HydrophobicContact CD2-CB 4.38Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.69Å; E151-L155 PolarHBondContact O-N 3.27Å; E151-L155 VanDerWaalsContact O-N 3.07Å; A152-L155 PolarHBondContact O-N 3.21Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.05Å; L155-Y158 WeakPolarHBondContact O-CB 3.41Å; L155-Y158 PolarHBondContact O-N 3.32Å; L155-L159 WeakPolarHBondContact O-CB 3.44Å; L155-L159 WeakPolarHBondContact O-CG 3.26Å; L155-L159 PolarHBondContact O-N 2.94Å
156R98.3Very high98Very high90 Ų9064 Ų6434%0.3433%0.327SS..Hα-helixtrans-58.1-47174.9-176.1175.166.4-165.6-2.4111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.16Å; A152-R156 VanDerWaalsContact O-CB 3.22Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 3.07Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.97Å; R156-L159 PolarHBondContact O-N 3.21Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 WeakPolarHBondContact CD-OE1 3.38Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 VanDerWaalsContact CG-OE1 3.29Å; R156-E160 WeakPolarHBondContact CG-OE1 3.37Å; R156-E160 WeakPolarHBondContact CG-OE2 3.08Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 WeakPolarHBondContact O-CG 3.35Å; R156-E160 PolarHBondContact O-N 3.16Å
157A98.3Very high98Very high64 Ų6460.6 Ų60.653%0.52931%0.314SS..Hα-helixtrans-59.2-39.3177.300000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.47Å; E153-A157 PolarHBondContact O-N 3.15Å; Q154-A157 PolarHBondContact O-N 3.18Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.05Å; A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.1Very high98Very high57 Ų5762 Ų6222%0.22432%0.315CS..Iπ-helixtrans-66.1-48173.1170.7-97.5000112.3Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.83Å; Y98-Y158 HydrophobicContact CE2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CZ 4Å; Q154-Y158 PolarHBondContact O-N 3.23Å; L155-Y158 WeakPolarHBondContact O-CB 3.41Å; L155-Y158 PolarHBondContact O-N 3.32Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.97Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-L162 HydrophobicContact CD2-CB 3.81Å; Y158-L162 HydrophobicContact CD2-CD1 4.2Å; Y158-L162 HydrophobicContact CE2-CB 4.03Å; Y158-L162 PolarHBondContact O-N 3.37Å; Y158-L162 VanDerWaalsContact O-N 3.12Å; Y158-C163 HydrophobicContact CD1-CB 4.31Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.73Å
159L98.5Very high97.9Very high1 Ų163.6 Ų63.61%0.00530%0.303CS..Iπ-helixtrans-68.6-39.5-173.9-70169.8000112.4G99 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.25Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L155-L159 WeakPolarHBondContact O-CB 3.44Å; L155-L159 WeakPolarHBondContact O-CG 3.26Å; L155-L159 PolarHBondContact O-N 2.94Å; R156-L159 PolarHBondContact O-N 3.21Å; R156-L159 VanDerWaalsContact O-N 3.16Å
160E98Very high97.8Very high107 Ų10761.2 Ų61.250%0.528%0.283SS..Iπ-helixtrans-78.5-29.7177.9-68.5176.4169.500113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.36Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L129-E160 HydrophobicContact CD1-CG 4.33Å; R156-E160 WeakPolarHBondContact CD-OE1 3.38Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 VanDerWaalsContact CG-OE1 3.29Å; R156-E160 WeakPolarHBondContact CG-OE1 3.37Å; R156-E160 WeakPolarHBondContact CG-OE2 3.08Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 WeakPolarHBondContact O-CG 3.35Å; R156-E160 PolarHBondContact O-N 3.16Å
161G98Very high97.8Very high23 Ų2354.7 Ų54.724%0.23726%0.259CS..Iπ-helixtrans-103.1-93.3-178.800000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.56Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.96Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 3.01Å; G161-E165 WeakPolarHBondContact O-CG 3.38Å; G161-E165 PolarHBondContact O-N 2.92Å
162L97.8Very high97.6Very high65 Ų6557.3 Ų57.334%0.3427%0.271SS..Iπ-helixtrans-55.5-38.1-168.6-69.7177.6000113.6Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.81Å; Y158-L162 HydrophobicContact CD2-CD1 4.2Å; Y158-L162 HydrophobicContact CE2-CB 4.03Å; Y158-L162 PolarHBondContact O-N 3.37Å; Y158-L162 VanDerWaalsContact O-N 3.12Å; L162-E165 PolarHBondContact O-N 3.16Å; L162-W166 WeakPolarHBondContact O-CB 3.47Å; L162-W166 PolarHBondContact O-N 3.1Å
163C98.4Very high97.4Very high0 Ų058.7 Ų58.70%028%0.277CS..Hα-helixtrans-61.5-48178.6-170.70000111.3M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.5Å; M4-C163 WeakPolarHBondContact CE-SG 3.21Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.36Å; C100-C163 PolarHBondContact N-SG 3.14Å; C100-C163 WeakPolarHBondContact SG-CB 3.42Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.09Å; Y158-C163 HydrophobicContact CD1-CB 4.31Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.73Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.96Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.24Å
164V98.5Very high97.2Very high9 Ų954.9 Ų54.96%0.05526%0.26CS..Hα-helixtrans-64.5-44178.1175.80000111V102 G106 L108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.37Å; V102-V164 HydrophobicContact CG1-CG1 3.99Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.18Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å; G161-V164 PolarHBondContact O-N 3.01Å; V164-L167 PolarHBondContact O-N 2.89Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.18Å; V164-R168 PolarHBondContact O-N 3.17Å
165E98.3Very high96.9Very high118 Ų11853.4 Ų53.455%0.55125%0.251SS*.Hα-helixtrans-59.9-48.6178.5-70.9177.6179.300112G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.38Å; G161-E165 PolarHBondContact O-N 2.92Å; L162-E165 PolarHBondContact O-N 3.16Å; E165-R168 PolarHBondContact O-N 2.91Å; E165-R169 PolarHBondContact O-N 3.14Å
166W97.9Very high96.3Very high49 Ų4959.1 Ų59.119%0.18628%0.277CS..Hα-helixtrans-67.2-41179-82.5110.2000112.5M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.09Å; M4-W166 HydrophobicContact SD-CB 4.39Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.9Å; Y58-W166 HydrophobicContact CD2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CE3 4.44Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.46Å; Y58-W166 AromaticContact CE2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CZ3 3.91Å; L162-W166 WeakPolarHBondContact O-CB 3.47Å; L162-W166 PolarHBondContact O-N 3.1Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.92Å; W166-R169 PolarHBondContact O-N 3.13Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.76Å; W166-Y170 HydrophobicContact CZ3-CE1 3.76Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 2.89Å
167L98.2Very high95.7Very high0 Ų059.2 Ų59.20%029%0.288CS..Hα-helixtrans-59.7-45.2176.2175.551.6000111.1H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; M4-L167 HydrophobicContact CB-CB 4.11Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.37Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.9Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.21Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.24Å; V164-L167 PolarHBondContact O-N 2.89Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.39Å; L167-Y170 PolarHBondContact O-N 2.75Å; L167-L171 HydrophobicContact CD1-CD1 3.87Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.37Å
168R96.7Very high95Very high122 Ų12257 Ų5746%0.4627%0.267SS..Hα-helixtrans-59.9-43.3175.5-71.5173.7-178.8-176.81.4112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.23Å; G106-R168 PolarHBondContact O-NE 2.88Å; G106-R168 PolarHBondContact O-NH2 2.93Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.18Å; V164-R168 PolarHBondContact O-N 3.17Å; E165-R168 PolarHBondContact O-N 2.91Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.92Å; R168-L171 PolarHBondContact O-N 3.14Å; R168-E172 PolarHBondContact O-N 3.37Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R96.7Very high93.9Very high122 Ų12258.3 Ų58.346%0.4628%0.275SS..Hα-helixtrans-61.7-45.1176.5178.6170.1173.3152.33.2111.8E54 E165 W166 L167 L171 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.28Å; E54-R169 IonicContact OE1-CZ 2.68Å; E54-R169 IonicContact OE1-NE 3.68Å; E54-R169 PolarHBondContact OE1-NE 3.29Å; E54-R169 IonicContact OE1-NH2 3.43Å; E54-R169 PolarHBondContact OE1-NH2 3.2Å; E54-R169 VanDerWaalsContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 2.78Å; E54-R169 VanDerWaalsContact OE2-CZ 3.27Å; E54-R169 IonicContact OE2-NE 3.78Å; E54-R169 IonicContact OE2-NH2 3.67Å; E54-R169 PolarHBondContact OE2-NH2 3.07Å; E165-R169 PolarHBondContact O-N 3.14Å; W166-R169 PolarHBondContact O-N 3.13Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.39Å; R169-L171 PolarHBondContact O-N 3.28Å; R169-E172 PolarHBondContact O-N 3.06Å; R169-N173 WeakPolarHBondContact O-CB 3.31Å; R169-N173 PolarHBondContact O-N 3.42Å; R169-N173 PolarHBondContact O-OD1 3.36Å
170Y96.8Very high92.3Very high2 Ų267.7 Ų67.71%0.00831%0.311CS..Hα-helixtrans-66.9-35.9178.9-61.8-26.8000113M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å; V27-Y170 HydrophobicContact CG2-CD2 3.85Å; V27-Y170 HydrophobicContact CG2-CG 4.31Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.01Å; F32-Y170 AromaticContact CE2-CE2 3.53Å; F32-Y170 HydrophobicContact CE2-CE2 3.53Å; F32-Y170 AromaticContact CE2-CZ 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.03Å; F32-Y170 AromaticContact CZ-CE2 3.6Å; F32-Y170 HydrophobicContact CZ-CE2 3.6Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.97Å; W50-Y170 HydrophobicContact CZ3-CD1 3.97Å; W50-Y170 AromaticContact CZ3-CG 3.87Å; W50-Y170 HydrophobicContact CZ3-CG 3.87Å; I51-Y170 HydrophobicContact CD1-CD1 3.74Å; I51-Y170 HydrophobicContact CD1-CE1 3.42Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.42Å; Y58-Y170 HydrophobicContact CE2-CE1 4.49Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 2.9Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.76Å; W166-Y170 HydrophobicContact CZ3-CE1 3.76Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 2.89Å; L167-Y170 PolarHBondContact O-N 2.75Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-N173 PolarHBondContact O-N 2.8Å; Y170-G174 PolarHBondContact O-N 2.85Å
171L96Very high90Very high12 Ų1270.4 Ų70.46%0.06335%0.351CS..Hα-helixtrans-64.8-36.8173.6-71.2167.4000112.4H2 V27 L167 R168 R169 K175 L178H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.48Å; L167-L171 HydrophobicContact CD1-CD1 3.87Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.37Å; R168-L171 PolarHBondContact O-N 3.14Å; R169-L171 PolarHBondContact O-N 3.28Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 3.14Å; L171-L178 HydrophobicContact CD2-CB 4.49Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å
172E94.9Very high89.6Confident119 Ų11972.8 Ų72.856%0.55636%0.357SS*.Hα-helixtrans-71.1-45.8174.5-170.459-149.400111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.37Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.06Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.22Å; E172-K175 WeakPolarHBondContact O-CB 3.22Å; E172-K175 PolarHBondContact O-N 2.67Å; E172-K175 IonicContact OE1-NZ 3.95Å
173N94.3Very high89.2Confident36 Ų3673.2 Ų73.219%0.19336%0.357CS..Hα-helixtrans-56.8-43.9176.1-67.2-2.5000111.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.2Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.37Å; Q53-N173 PolarHBondContact NE2-OD1 3.08Å; E54-N173 PolarHBondContact OE1-ND2 3.12Å; R169-N173 WeakPolarHBondContact O-CB 3.31Å; R169-N173 PolarHBondContact O-N 3.42Å; R169-N173 PolarHBondContact O-OD1 3.36Å; Y170-N173 PolarHBondContact O-N 2.8Å
174G93Very high88.6Confident0 Ų077.2 Ų77.20%038%0.377CS..THydrogen-bonded Turntrans-96.712.7-176.100000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.85Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.22Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.41Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 CarbonylContact O-C 3.52Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 2.97Å; G174-T177 PolarHBondContact O-OG1 2.97Å; G174-L178 WeakPolarHBondContact O-CB 3.31Å; G174-L178 PolarHBondContact O-N 3.4Å
175K90.8Very high88.1Confident100 Ų10081.2 Ų81.244%0.43540%0.396SS..Hα-helixtrans-48.7-44.1-169.5-175.7174.1-170.9168.20114L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.22Å; E172-K175 PolarHBondContact O-N 2.67Å; E172-K175 IonicContact OE1-NZ 3.95Å; K175-T177 PolarHBondContact O-N 2.72Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.81Å
176E85.8Confident87.4Confident146 Ų14678.9 Ų78.968%0.68239%0.387SS*.Hα-helixtrans-68.1-19.3-179.8-62.6-169.3171.500114G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.41Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.34Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.43Å; E176-R180 VanDerWaalsContact O-CZ 3.22Å; E176-R180 PolarHBondContact O-NE 3.46Å
177T85Confident86.7Confident92 Ų9280.9 Ų80.956%0.56440%0.4SS*.Hα-helixtrans-109.7-37.4-17755.10000113W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.28Å; G174-T177 CarbonylContact O-C 3.52Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 2.97Å; G174-T177 PolarHBondContact O-OG1 2.97Å; K175-T177 PolarHBondContact O-N 2.72Å
178L82.5Confident85.9Confident16 Ų1686.7 Ų86.78%0.08443%0.429CS..Hα-helixtrans-88.2-27.4-172.6-62.7173000113V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; T30-L178 HydrophobicContact CG2-CD2 4.23Å; W50-L178 HydrophobicContact CH2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.34Å; L171-L178 HydrophobicContact CD2-CB 4.49Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; G174-L178 WeakPolarHBondContact O-CB 3.31Å; G174-L178 PolarHBondContact O-N 3.4Å
179Q75.6Confident85.1Confident85 Ų8584 Ų8440%0.39743%0.426SS..SBendtrans-10414.6-175.1-59.2-178.82.100113.5K175 A181K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.81Å; Q179-A181 VanDerWaalsContact C-N 3.34Å
180R65.6Low84.1Confident199 Ų19980.8 Ų80.875%0.75142%0.423SS*.  trans-88.72.6176.4-75-169.4-176.8167.212.7114E176E176-R180 WeakPolarHBondContact O-CD 3.34Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.43Å; E176-R180 VanDerWaalsContact O-CZ 3.22Å; E176-R180 PolarHBondContact O-NE 3.46Å
181A48.9Very low82.9Confident163 Ų16388 Ų88100%1.34746%0.461SS*.  trans-960178.700000111.6Q179Q179-A181 VanDerWaalsContact C-N 3.34Å

Retrieved 181 of 181 residues in 332.2 ms (Link to these results)

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