A0A075M4W8_HUMAN Loading...

Truncated MHC class I antigen

AlphaFold DB , UniProt , Accession A0A075M4W8, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 188 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
1S93.8Very high98.2Very high96 Ų9639.3 Ų39.367%0.67121%0.21SC*.  0151.10-51.20000108.4V102S1-V102 CarbonylContact C-O 3.54Å; S1-V102 WeakPolarHBondContact CA-O 3.18Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.17Å
2H98.1Very high98.2Very high69 Ų6937.4 Ų37.432%0.31920%0.203SC..EExtended strand (participates in β ladder)trans-139.9162.1-179.4-68-74.9000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.48Å; H2-D28 IonicContact CE1-OD2 3.6Å; H2-D28 IonicContact CG-OD2 2.81Å; H2-D28 IonicContact ND1-OD1 3.63Å; H2-D28 IonicContact ND1-OD2 3.25Å; H2-D28 PolarHBondContact ND1-OD2 2.92Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.35Å; H2-V102 HydrophobicContact CB-CG2 4.01Å; H2-V102 PolarHBondContact N-O 2.83Å; H2-V102 PolarHBondContact O-N 3.26Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; H2-L171 HydrophobicContact CB-CD1 3.62Å; H2-L171 HydrophobicContact CB-CD2 4.1Å; H2-L171 HydrophobicContact CB-CG 4.44Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å
3S98.4Very high98Very high22 Ų2240 Ų4015%0.15421%0.208CC..EExtended strand (participates in β ladder)trans-136.6151.8177.263.20000112.1V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.42Å; S3-V27 WeakPolarHBondContact O-CA 3.4Å; S3-D28 PolarHBondContact N-OD1 3.01Å; S3-D28 PolarHBondContact O-N 2.88Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å
4M98.8Very high97.6Very high1 Ų140.9 Ų40.91%0.00522%0.217CC..EExtended strand (participates in β ladder)trans-124127.3166.3-172.5169.962.300108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.1Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; M4-V27 HydrophobicContact CG-CG2 4.32Å; M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.28Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.37Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.8Å; M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 VanDerWaalsContact CE-O 3.22Å; M4-C163 WeakPolarHBondContact CE-O 3.37Å; M4-C163 WeakPolarHBondContact CE-SG 3.38Å; M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.42Å; M4-L167 HydrophobicContact CB-CB 4.09Å; 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 4.48Å; M4-L167 HydrophobicContact SD-CB 4.5Å; M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å
5R98.7Very high97.3Very high63 Ų6344.1 Ų44.124%0.23826%0.264CS..EExtended strand (participates in β ladder)trans-133.6133.7-176-63.2-82.8173.979.54.3110.1F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.89Å; R5-F7 HydrophobicContact CG-CZ 4.48Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.17Å; R5-Y26 PolarHBondContact N-O 2.98Å; R5-Y26 PolarHBondContact O-N 3.42Å; R5-M97 WeakPolarHBondContact CD-SD 3.41Å; R5-D101 IonicContact CZ-OD1 2.69Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 IonicContact NH2-OD1 3.32Å; R5-D101 PolarHBondContact NH2-OD1 3.41Å; R5-D101 IonicContact NH2-OD2 3.64Å; R5-D101 PolarHBondContact NH2-OD2 3.24Å; R5-H112 PolarHBondContact NH2-NE2 2.93Å
6Y98.8Very high97Very high12 Ų1254.9 Ų54.95%0.04730%0.299CS..EExtended strand (participates in β ladder)trans-112.8138.1168.6-69.2-87.9000109.3M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.1Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; Y6-V24 WeakPolarHBondContact CA-O 3.22Å; Y6-F32 AromaticContact CE1-CZ 3.97Å; Y6-F32 HydrophobicContact CE1-CZ 3.97Å; Y6-F32 AromaticContact CZ-CZ 3.73Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.14Å; Y6-V33 HydrophobicContact CE1-CG2 3.99Å; Y6-M97 WeakPolarHBondContact O-CA 3.29Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.79Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.22Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 3.12Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å
7F98.8Very high96.7Very high82 Ų8255.1 Ų55.136%0.3632%0.317SS..EExtended strand (participates in β ladder)trans-124.6118.9178.8-57.6-96000109.2R5 S23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.89Å; R5-F7 HydrophobicContact CG-CZ 4.48Å; F7-S23 WeakPolarHBondContact O-CA 3.5Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.25Å; F7-V24 PolarHBondContact O-N 3.47Å; F7-Y26 HydrophobicContact CD2-CD2 4.06Å; F7-Y26 HydrophobicContact CD2-CE2 4.5Å; F7-Y26 HydrophobicContact CE2-CD2 4.04Å; F7-R96 CarbonylContact C-O 3.58Å; F7-R96 WeakPolarHBondContact CA-O 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.61Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.32Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 3.96Å
8Y98.8Very high96.6Very high6 Ų657.7 Ų57.72%0.02433%0.325CS..EExtended strand (participates in β ladder)trans-105.8141.1174.5-57.8-11.4000109.1F21 I22 S23 N69 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.04Å; Y8-F21 AromaticContact CD2-CE2 3.97Å; Y8-F21 HydrophobicContact CD2-CE2 3.97Å; Y8-F21 AromaticContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CE1-CZ 4.44Å; Y8-F21 HydrophobicContact CE2-CZ 4.22Å; Y8-F21 AromaticContact CG-CE2 3.96Å; Y8-F21 HydrophobicContact CG-CE2 3.96Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.43Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.37Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.08Å; Y8-N69 HydrophobicContact CE2-CB 4.17Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.34Å; Y8-R96 PolarHBondContact N-O 2.95Å; Y8-R96 PolarHBondContact O-N 3.15Å; Y8-Y98 HydrophobicContact CD2-CE1 4.36Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 AromaticContact CZ-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CZ 3.98Å; Y8-Y98 PolarHBondContact OH-OH 3.19Å
9T98.8Very high96.7Very high38 Ų3855.8 Ų55.823%0.23332%0.316CS..EExtended strand (participates in β ladder)trans-139.5123.1174.6-63.10000109.2V11 F21 I22 T93 L94 Q95T9-V11 HydrophobicContact CG2-CG2 4.04Å; T9-F21 WeakPolarHBondContact O-CA 3.2Å; T9-I22 PolarHBondContact N-O 3.35Å; T9-I22 PolarHBondContact O-N 3.28Å; T9-T93 HydrophobicContact CG2-CG2 4.04Å; T9-L94 WeakPolarHBondContact CA-O 3.27Å; T9-Q95 HydrophobicContact CG2-CG 4.24Å
10S98.7Very high96.7Very high2 Ų256.5 Ų56.51%0.01431%0.313CS..EExtended strand (participates in β ladder)trans-120.1120.4179.7-71.30000109.7R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.57Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.13Å; S10-F21 VanDerWaalsContact OG-CD2 3.23Å; S10-F21 WeakPolarHBondContact OG-CD2 3.22Å; S10-D73 WeakPolarHBondContact OG-CB 3.38Å; S10-D73 PolarHBondContact OG-OD2 2.99Å; S10-T93 CarbonylContact O-C 3.56Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; S10-L94 PolarHBondContact N-O 3.5Å; S10-L94 PolarHBondContact O-N 3.01Å
11V98.4Very high96.8Very high41 Ų4153.9 Ų53.925%0.24830%0.298CS..EExtended strand (participates in β ladder)trans-118.4114.7-177.4-1750000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.04Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; V11-R20 PolarHBondContact N-O 3.19Å; V11-R20 PolarHBondContact O-N 3.5Å; V11-H92 WeakPolarHBondContact CA-O 3.36Å; V11-T93 HydrophobicContact CG2-CG2 4.11Å
12S97.7Very high97.1Very high17 Ų1751.1 Ų51.112%0.11928%0.276CS..  trans-70.7145.8174.974.90000110.9S91 H92S12-S91 WeakPolarHBondContact O-CB 3.46Å; S12-S91 PolarHBondContact O-OG 2.84Å; S12-H92 PolarHBondContact N-O 2.87Å; S12-H92 PolarHBondContact OG-N 2.9Å; S12-H92 PolarHBondContact OG-O 2.84Å
13R95.9Very high97.1Very high71 Ų7147.8 Ų47.827%0.26826%0.26SS..  trans-137.773.5-174.8-61.4168.4174-175.8-9.9111G15 R16 D38R13-G15 PolarHBondContact O-N 2.95Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 3.03Å; R13-D38 IonicContact CZ-OD2 3.08Å; R13-D38 IonicContact NH1-OD1 3.43Å; R13-D38 IonicContact NH1-OD2 2.63Å; R13-D38 PolarHBondContact NH1-OD2 3.03Å; R13-D38 IonicContact NH2-OD2 2.79Å
14P93.3Very high97.1Very high52 Ų5247.8 Ų47.834%0.33826%0.259SS..THydrogen-bonded Turntrans-50.4130.1-178.1-26.535.1000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 3.08Å; P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.2Å; P14-E88 WeakPolarHBondContact CG-O 3.35Å; P14-G90 WeakPolarHBondContact CG-O 3.3Å
15G92.3Very high97.1Very high90 Ų9047.8 Ų47.893%0.92826%0.259SS*.THydrogen-bonded Turntrans73.52.5-178.200000115.9R13R13-G15 PolarHBondContact O-N 2.95Å
16R93.3Very high97.1Very high217 Ų21748.1 Ų48.182%0.81926%0.261SS*.SBendtrans-126.225179.5-56.2-175-177.7-1761113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 3.03Å; P14-R16 PolarHBondContact O-N 3.08Å
17G91.9Very high97.1Very high58 Ų5848 Ų4860%0.59826%0.261SS*.SBendtrans96.2-156.4178.300000113.6
18E94.9Very high97Very high102 Ų10246.7 Ų46.748%0.47726%0.258SS..SBendtrans-74.5159.8-177.2-64-54.3157.700112.9R20 R74E18-R20 PolarHBondContact O-N 2.93Å; E18-R74 VanDerWaalsContact CD-NE 3.35Å; E18-R74 IonicContact OE1-CZ 3.7Å; E18-R74 VanDerWaalsContact OE1-CZ 3.26Å; E18-R74 IonicContact OE1-NE 3.74Å; E18-R74 IonicContact OE1-NH2 3.7Å; E18-R74 PolarHBondContact OE1-NH2 2.87Å; E18-R74 WeakPolarHBondContact OE2-CD 3.19Å; E18-R74 IonicContact OE2-CZ 3.98Å; E18-R74 IonicContact OE2-NE 2.71Å; E18-R74 PolarHBondContact OE2-NE 3.16Å; E18-R74 IonicContact OE2-NH1 3.48Å; E18-R74 IonicContact OE2-NH2 3.4Å; E18-R74 PolarHBondContact OE2-NH2 3.25Å; E18-R74 VanDerWaalsContact OE2-NH2 3.08Å
19P96.9Very high96.9Very high21 Ų2154 Ų5414%0.13630%0.298CS..PPolyproline II helixtrans-55.7135.2170.8-23.434.1000111.3V11 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.82Å
20R98.3Very high96.8Very high70 Ų7055.8 Ų55.826%0.26431%0.309SS..EExtended strand (participates in β ladder)trans-79.7127.7171.4178.5-176.1-171.8176.110.4109.3S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.57Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.13Å; V11-R20 PolarHBondContact N-O 3.19Å; V11-R20 PolarHBondContact O-N 3.5Å; E18-R20 PolarHBondContact O-N 2.93Å; R20-I22 HydrophobicContact CG-CG1 4.16Å; R20-D36 IonicContact CZ-OD1 3.26Å; R20-D36 IonicContact CZ-OD2 2.82Å; R20-D36 IonicContact NE-OD1 3.56Å; R20-D36 PolarHBondContact NE-OD1 3.15Å; R20-D36 IonicContact NE-OD2 2.71Å; R20-D36 IonicContact NH2-OD1 3.5Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 3.58Å; R20-D36 PolarHBondContact NH2-OD2 3.48Å; R20-S37 WeakPolarHBondContact CA-OG 3.45Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.47Å; R20-D38 IonicContact CZ-OD2 3.48Å; R20-D38 IonicContact NE-OD2 2.86Å
21F98.7Very high96.8Very high1 Ų158.1 Ų58.10%0.00432%0.319CS..EExtended strand (participates in β ladder)trans-105.3128.2173.4177-88.3000109.9Y8 T9 S10 F35 S37 C66 N69 T70 D73Y8-F21 HydrophobicContact CD1-CZ 4.04Å; Y8-F21 AromaticContact CD2-CE2 3.97Å; Y8-F21 HydrophobicContact CD2-CE2 3.97Å; Y8-F21 AromaticContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CE1-CZ 4.44Å; Y8-F21 HydrophobicContact CE2-CZ 4.22Å; Y8-F21 AromaticContact CG-CE2 3.96Å; Y8-F21 HydrophobicContact CG-CE2 3.96Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; T9-F21 WeakPolarHBondContact O-CA 3.2Å; S10-F21 VanDerWaalsContact OG-CD2 3.23Å; S10-F21 WeakPolarHBondContact OG-CD2 3.22Å; F21-F35 AromaticContact CD1-CD1 3.67Å; F21-F35 HydrophobicContact CD1-CD1 3.67Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.34Å; F21-S37 PolarHBondContact N-OG 2.8Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 2.95Å; F21-C66 HydrophobicContact CE1-CB 4.32Å; F21-N69 HydrophobicContact CE2-CB 3.94Å; F21-N69 HydrophobicContact CZ-CB 3.85Å; F21-T70 HydrophobicContact CB-CG2 3.84Å; F21-T70 VanDerWaalsContact CD1-OG1 3.32Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.37Å; F21-T70 HydrophobicContact CG-CG2 4.49Å; F21-T70 WeakPolarHBondContact CG-OG1 3.41Å; F21-D73 HydrophobicContact CD2-CB 4.36Å
22I98.8Very high96.8Very high38 Ų3856.2 Ų56.220%0.19531%0.308CS..EExtended strand (participates in β ladder)trans-123.4131.8172-58.9173.8000107.8Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.43Å; T9-I22 PolarHBondContact N-O 3.35Å; T9-I22 PolarHBondContact O-N 3.28Å; R20-I22 HydrophobicContact CG-CG1 4.16Å; I22-V24 HydrophobicContact CG2-CG1 4.38Å; I22-F35 WeakPolarHBondContact CA-O 3.34Å
23S98.7Very high96.8Very high0 Ų055.4 Ų55.40%030%0.302CS..EExtended strand (participates in β ladder)trans-120139169.9163.90000109.6F7 Y8 R34 F35F7-S23 WeakPolarHBondContact O-CA 3.5Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.37Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.08Å; S23-R34 CarbonylContact O-C 3.57Å; S23-R34 VanDerWaalsContact O-CA 3.31Å; S23-R34 WeakPolarHBondContact O-CA 3.41Å; S23-F35 PolarHBondContact N-O 3.14Å; S23-F35 PolarHBondContact O-N 3.11Å
24V98.8Very high96.9Very high22 Ų2255.2 Ų55.213%0.13330%0.301CS..EExtended strand (participates in β ladder)trans-135.9139.5170.5-64.30000110.2Y6 F7 I22 Y26 Q31 R34Y6-V24 WeakPolarHBondContact CA-O 3.22Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.25Å; F7-V24 PolarHBondContact O-N 3.47Å; I22-V24 HydrophobicContact CG2-CG1 4.38Å; V24-Y26 HydrophobicContact CB-CE2 4.05Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.78Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.16Å
25G98.8Very high97.2Very high0 Ų052.9 Ų52.90%029%0.286CS..EExtended strand (participates in β ladder)trans-115.8138.3177.100000111.5R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.17Å; G25-Q31 WeakPolarHBondContact O-CA 3.31Å; G25-Q31 WeakPolarHBondContact O-CG 3.12Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.1Å; G25-V33 PolarHBondContact N-O 2.74Å; G25-V33 VanDerWaalsContact N-O 3.11Å; G25-V33 PolarHBondContact O-N 2.82Å
26Y98.8Very high97.5Very high71 Ų7149.7 Ų49.728%0.27825%0.248SC..EExtended strand (participates in β ladder)trans-126.2140.5178.9-74.5-100.3000111.1M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; R5-Y26 PolarHBondContact N-O 2.98Å; R5-Y26 PolarHBondContact O-N 3.42Å; F7-Y26 HydrophobicContact CD2-CD2 4.06Å; F7-Y26 HydrophobicContact CD2-CE2 4.5Å; F7-Y26 HydrophobicContact CE2-CD2 4.04Å; V24-Y26 HydrophobicContact CB-CE2 4.05Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.78Å; Y26-T30 WeakPolarHBondContact CA-O 3.25Å; Y26-T30 VanDerWaalsContact CD1-C 3.5Å; Y26-Q31 HydrophobicContact CD1-CB 4Å; Y26-Q31 VanDerWaalsContact CD1-N 3.29Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.21Å; Y26-Q31 HydrophobicContact CE2-CB 4.21Å; Y26-Q31 HydrophobicContact CE2-CG 3.99Å
27V98.5Very high97.7Very high9 Ų940.8 Ų40.86%0.05522%0.218CC..EExtended strand (participates in β ladder)trans-110.6119159172.10000106.3S3 M4 D29 T30 F32 W50 L167 Y170 L171S3-V27 CarbonylContact O-C 3.42Å; S3-V27 WeakPolarHBondContact O-CA 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.32Å; V27-D29 PolarHBondContact O-N 3.18Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 PolarHBondContact O-N 3.46Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.32Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.44Å; V27-L171 HydrophobicContact CG1-CD2 3.92Å; V27-L171 HydrophobicContact CG1-CG 4.45Å
28D97.1Very high98Very high55 Ų5541.9 Ų41.929%0.29421%0.211SC..THydrogen-bonded Turntrans48-124.3-164.3-55.1-38.6000110H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.48Å; H2-D28 IonicContact CE1-OD2 3.6Å; H2-D28 IonicContact CG-OD2 2.81Å; H2-D28 IonicContact ND1-OD1 3.63Å; H2-D28 IonicContact ND1-OD2 3.25Å; H2-D28 PolarHBondContact ND1-OD2 2.92Å; S3-D28 PolarHBondContact N-OD1 3.01Å; S3-D28 PolarHBondContact O-N 2.88Å
29D95.6Very high98.1Very high160 Ų16039 Ų3986%0.85620%0.204SC*.THydrogen-bonded Turntrans-93.89.2179.1-56.3-55.1000113.4V27V27-D29 PolarHBondContact O-N 3.18Å
30T97.3Very high98.1Very high75 Ų7543.6 Ų43.646%0.4624%0.244SC..EExtended strand (participates in β ladder)trans-104.2114.4-176.7-55.90000111.3Y26 V27 F32 A48Y26-T30 WeakPolarHBondContact CA-O 3.25Å; Y26-T30 VanDerWaalsContact CD1-C 3.5Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 PolarHBondContact O-N 3.46Å; T30-F32 PolarHBondContact O-N 2.78Å; T30-A48 HydrophobicContact CG2-CB 4.5Å
31Q98.3Very high98Very high51 Ų5144.4 Ų44.424%0.23826%0.261CS..EExtended strand (participates in β ladder)trans-65.7130.1172.1-166.4179.4-3.200110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.31Å; G25-Q31 WeakPolarHBondContact O-CG 3.12Å; Y26-Q31 HydrophobicContact CD1-CB 4Å; Y26-Q31 VanDerWaalsContact CD1-N 3.29Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.21Å; Y26-Q31 HydrophobicContact CE2-CB 4.21Å; Y26-Q31 HydrophobicContact CE2-CG 3.99Å; Q31-V33 PolarHBondContact NE2-O 3.2Å; Q31-V33 VanDerWaalsContact NE2-O 3.13Å; Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.09Å; Q31-R47 HydrophobicContact CG-CG 4.33Å
32F98.3Very high97.9Very high0 Ų046.1 Ų46.10%027%0.272CS..EExtended strand (participates in β ladder)trans-120.8-21.8-179.975.1-83.1000114.2M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.28Å; Y6-F32 AromaticContact CE1-CZ 3.97Å; Y6-F32 HydrophobicContact CE1-CZ 3.97Å; Y6-F32 AromaticContact CZ-CZ 3.73Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.14Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.1Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; T30-F32 PolarHBondContact O-N 2.78Å; F32-R47 PolarHBondContact O-N 2.8Å; F32-A48 HydrophobicContact CB-CB 4.04Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.03Å; F32-W50 AromaticContact CD2-CH2 3.68Å; F32-W50 HydrophobicContact CD2-CH2 3.68Å; F32-W50 HydrophobicContact CD2-CZ3 4.03Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 AromaticContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 VanDerWaalsContact O-CG2 3.22Å; F32-I51 WeakPolarHBondContact O-CG2 3.32Å; F32-Y170 HydrophobicContact CE2-CD2 4.27Å; F32-Y170 AromaticContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CE2-CE2 3.69Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.31Å; F32-Y170 AromaticContact CZ-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CE2 3.8Å
33V98.6Very high97.9Very high0 Ų051.3 Ų51.30%029%0.289CS..EExtended strand (participates in β ladder)trans-142.3158175.8-70.80000113.1Y6 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.99Å; G25-V33 PolarHBondContact N-O 2.74Å; G25-V33 VanDerWaalsContact N-O 3.11Å; G25-V33 PolarHBondContact O-N 2.82Å; Q31-V33 PolarHBondContact NE2-O 3.2Å; Q31-V33 VanDerWaalsContact NE2-O 3.13Å; V33-E44 HydrophobicContact CB-CG 4.13Å; V33-E44 WeakPolarHBondContact CB-OE1 3.38Å; V33-E44 HydrophobicContact CG1-CG 4.19Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.39Å; V33-E45 CarbonylContact C-O 3.56Å; V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.29Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 4.21Å; V33-W59 HydrophobicContact CG1-CZ3 4Å
34R98.6Very high97.9Very high67 Ų6751.7 Ų51.725%0.25329%0.29SS..EExtended strand (participates in β ladder)trans-148.5143.3173.8179.3174.9172.688.95.1111.1S23 V24 D36 E45 R47S23-R34 CarbonylContact O-C 3.57Å; S23-R34 VanDerWaalsContact O-CA 3.31Å; S23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.16Å; R34-D36 IonicContact CZ-OD2 2.82Å; R34-D36 IonicContact NH2-OD2 3.48Å; R34-D36 PolarHBondContact NH2-OD2 3.24Å; R34-E45 PolarHBondContact N-O 3.24Å; R34-E45 PolarHBondContact O-N 2.91Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.8Very high97.8Very high3 Ų353.2 Ų53.21%0.01330%0.296CS..EExtended strand (participates in β ladder)trans-128.9145.9163.8177.2-80.5000110.4F21 I22 S23 P42 R43 E44 C66 K67F21-F35 AromaticContact CD1-CD1 3.67Å; F21-F35 HydrophobicContact CD1-CD1 3.67Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.34Å; I22-F35 WeakPolarHBondContact CA-O 3.34Å; S23-F35 PolarHBondContact N-O 3.14Å; S23-F35 PolarHBondContact O-N 3.11Å; F35-P42 HydrophobicContact CE1-CB 4.4Å; F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.58Å; F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.34Å; F35-E44 VanDerWaalsContact CB-OE2 3.29Å; F35-E44 WeakPolarHBondContact CB-OE2 3.07Å; F35-C66 HydrophobicContact CB-CB 4.1Å; F35-C66 HydrophobicContact CD1-CB 3.91Å; F35-C66 HydrophobicContact CD2-CB 3.47Å; F35-C66 VanDerWaalsContact CD2-CB 3.47Å; F35-C66 HydrophobicContact CE1-CB 4.16Å; F35-C66 HydrophobicContact CE2-CB 3.77Å; F35-C66 HydrophobicContact CG-CB 3.57Å; F35-C66 HydrophobicContact CZ-CB 4.1Å; F35-K67 HydrophobicContact CE2-CG 4.33Å; F35-K67 HydrophobicContact CZ-CG 4.2Å
36D98.6Very high97.8Very high24 Ų2455.4 Ų55.413%0.12831%0.31CS..EExtended strand (participates in β ladder)trans-140.6119.4176.7-160.5-31.1000109.6R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.26Å; R20-D36 IonicContact CZ-OD2 2.82Å; R20-D36 IonicContact NE-OD1 3.56Å; R20-D36 PolarHBondContact NE-OD1 3.15Å; R20-D36 IonicContact NE-OD2 2.71Å; R20-D36 IonicContact NH2-OD1 3.5Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 3.58Å; R20-D36 PolarHBondContact NH2-OD2 3.48Å; R34-D36 IonicContact CZ-OD2 2.82Å; R34-D36 IonicContact NH2-OD2 3.48Å; R34-D36 PolarHBondContact NH2-OD2 3.24Å; D36-D38 PolarHBondContact O-N 3.06Å; D36-D38 PolarHBondContact OD1-N 3.49Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.46Å; D36-A39 PolarHBondContact O-N 3.13Å
37S98.2Very high97.8Very high29 Ų2957.4 Ų57.420%0.20332%0.318CS..THydrogen-bonded Turntrans-66.3-22.3-178.965.90000113.3R20 F21 A39 P42R20-S37 WeakPolarHBondContact CA-OG 3.45Å; F21-S37 PolarHBondContact N-OG 2.8Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 2.95Å; S37-A39 VanDerWaalsContact C-N 3.31Å; S37-P42 WeakPolarHBondContact O-CG 3.2Å
38D97.5Very high97.6Very high82 Ų8257.2 Ų57.244%0.43932%0.317SS..THydrogen-bonded Turntrans-85-3.9179.7-75.38.5000112.4R13 R20 D36R13-D38 IonicContact CZ-OD2 3.08Å; R13-D38 IonicContact NH1-OD1 3.43Å; R13-D38 IonicContact NH1-OD2 2.63Å; R13-D38 PolarHBondContact NH1-OD2 3.03Å; R13-D38 IonicContact NH2-OD2 2.79Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.47Å; R20-D38 IonicContact CZ-OD2 3.48Å; R20-D38 IonicContact NE-OD2 2.86Å; D36-D38 PolarHBondContact O-N 3.06Å; D36-D38 PolarHBondContact OD1-N 3.49Å
39A97.1Very high97.5Very high40 Ų4058.2 Ų58.233%0.33133%0.326SS..SBendtrans-64.1149.6175.800000111.1D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.46Å; D36-A39 PolarHBondContact O-N 3.13Å; S37-A39 VanDerWaalsContact C-N 3.31Å; A39-S41 PolarHBondContact O-N 2.8Å; A39-P42 WeakPolarHBondContact O-CD 3.07Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å
40A96.6Very high97.4Very high118 Ų11852 Ų5298%0.97529%0.291SS*.SBendtrans-59.5-30.5178.600000113
41S96.4Very high97.4Very high88 Ų8848.5 Ų48.562%0.61527%0.269SS*.SBendtrans-135.188.1171.5-168.70000108.9A39 R43A39-S41 PolarHBondContact O-N 2.8Å; S41-R43 PolarHBondContact O-N 2.99Å; S41-R43 VanDerWaalsContact O-N 3.15Å
42P97.2Very high97.2Very high37 Ų3751.6 Ų51.624%0.2428%0.284CS..  trans-64.5115.7-175.7-23.935.3000112F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.4Å; F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.58Å; S37-P42 WeakPolarHBondContact O-CG 3.2Å; A39-P42 WeakPolarHBondContact O-CD 3.07Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å; P42-K67 WeakPolarHBondContact O-CE 3.03Å
43R98.1Very high97Very high146 Ų14655.5 Ų55.555%0.55130%0.302SS*.  trans-146.9158.2178.365.3-176.9-179.6168.20.4110.7F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.34Å; S41-R43 PolarHBondContact O-N 2.99Å; S41-R43 VanDerWaalsContact O-N 3.15Å; R43-E45 HydrophobicContact CG-CG 3.88Å; R43-E45 IonicContact NE-OE1 3.72Å; R43-E45 PolarHBondContact O-N 3.28Å; R43-T63 HydrophobicContact CB-CG2 4.19Å
44E98.3Very high96.9Very high8 Ų856.1 Ų56.14%0.03731%0.305CS..  trans-69.8124.6169.6-164.774.6-175.700108.3V33 F35 W59 N62 T63 C66V33-E44 HydrophobicContact CB-CG 4.13Å; V33-E44 WeakPolarHBondContact CB-OE1 3.38Å; V33-E44 HydrophobicContact CG1-CG 4.19Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.39Å; F35-E44 VanDerWaalsContact CB-OE2 3.29Å; F35-E44 WeakPolarHBondContact CB-OE2 3.07Å; E44-W59 HydrophobicContact CB-CE3 4.21Å; E44-W59 HydrophobicContact CG-CE3 4.3Å; E44-W59 HydrophobicContact CG-CZ3 4.15Å; E44-N62 HydrophobicContact CB-CB 4.11Å; E44-N62 HydrophobicContact CG-CB 4Å; E44-T63 PolarHBondContact N-OG1 3.4Å; E44-C66 PolarHBondContact OE2-SG 2.93Å
45E98.1Very high96.8Very high54 Ų5454.4 Ų54.425%0.25231%0.308SS..EExtended strand (participates in β ladder)trans-115.9140-176.1-62.4-169.9149.100111.6V33 R34 R43 R47V33-E45 CarbonylContact C-O 3.56Å; V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.29Å; R34-E45 PolarHBondContact N-O 3.24Å; R34-E45 PolarHBondContact O-N 2.91Å; R43-E45 HydrophobicContact CG-CG 3.88Å; R43-E45 IonicContact NE-OE1 3.72Å; R43-E45 PolarHBondContact O-N 3.28Å; E45-R47 IonicContact OE2-CZ 3.76Å; E45-R47 IonicContact OE2-NH1 3.61Å; E45-R47 PolarHBondContact OE2-NH1 2.85Å; E45-R47 IonicContact OE2-NH2 2.75Å; E45-R47 PolarHBondContact OE2-NH2 3.01Å
46P98.1Very high96.7Very high46 Ų4658.2 Ų58.230%0.29933%0.333SS..EExtended strand (participates in β ladder)trans-66.2143.7173.928.5-34.4000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.61Å; P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.11Å; P46-W59 HydrophobicContact CB-CZ3 4.47Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R98.1Very high96.7Very high114 Ų11463.7 Ų63.743%0.4336%0.358SS..  trans-127.5-2.7173.4-62-63.7178.3-129.4-3113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.09Å; Q31-R47 HydrophobicContact CG-CG 4.33Å; F32-R47 PolarHBondContact O-N 2.8Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.76Å; E45-R47 IonicContact OE2-NH1 3.61Å; E45-R47 PolarHBondContact OE2-NH1 2.85Å; E45-R47 IonicContact OE2-NH2 2.75Å; E45-R47 PolarHBondContact OE2-NH2 3.01Å
48A95.3Very high96.7Very high4 Ų462.8 Ų62.83%0.03335%0.35CS..SBendtrans-133.4144.617200000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.5Å; F32-A48 HydrophobicContact CB-CB 4.04Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.08Å; A48-W50 PolarHBondContact O-N 3.39Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 3.4Å
49P94.9Very high96.7Very high77 Ų7760.9 Ų60.950%0.534%0.337SS..G310 helixtrans-57.7-42.1-177.2-26.133.9000112.6I51 E52 R177P49-I51 PolarHBondContact O-N 2.79Å; P49-I51 VanDerWaalsContact O-N 3.11Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 3.49Å; P49-R177 VanDerWaalsContact C-CZ 3.41Å; P49-R177 VanDerWaalsContact CB-NH1 3.28Å; P49-R177 PolarHBondContact O-NH1 2.94Å; P49-R177 PolarHBondContact O-NH2 3.01Å
50W94Very high96.8Very high30 Ų3064.4 Ų64.411%0.11435%0.35CS..G310 helixtrans-64.8-16.6-174.655-102.8000114.8V27 F32 A48 Q53 Y170 N173V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.32Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.03Å; F32-W50 AromaticContact CD2-CH2 3.68Å; F32-W50 HydrophobicContact CD2-CH2 3.68Å; F32-W50 HydrophobicContact CD2-CZ3 4.03Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 AromaticContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.08Å; A48-W50 PolarHBondContact O-N 3.39Å; W50-Q53 WeakPolarHBondContact O-CG 3.03Å; W50-Y170 HydrophobicContact CE3-CD1 4.38Å; W50-Y170 HydrophobicContact CH2-CD2 4.39Å; W50-Y170 HydrophobicContact CH2-CG 4.04Å; W50-Y170 AromaticContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD2 4.25Å; W50-Y170 HydrophobicContact CZ3-CE1 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.55Å; W50-Y170 HydrophobicContact CZ3-CG 3.55Å; W50-N173 HydrophobicContact CB-CB 4.39Å
51I96.4Very high96.8Very high0 Ų064.4 Ų64.40%032%0.324CS..G310 helixtrans-86-20.1174.9-163.271.6000112.2F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 VanDerWaalsContact O-CG2 3.22Å; F32-I51 WeakPolarHBondContact O-CG2 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.61Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 3.4Å; P49-I51 PolarHBondContact O-N 2.79Å; P49-I51 VanDerWaalsContact O-N 3.11Å; I51-Q53 PolarHBondContact O-N 2.97Å; I51-E54 HydrophobicContact CD1-CG 3.69Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.22Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 3.34Å; I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.13Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.47Å; I51-W59 WeakPolarHBondContact O-CZ2 3.37Å; I51-Y170 HydrophobicContact CD1-CD1 3.8Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å
52E94.4Very high96.9Very high116 Ų11661.2 Ų61.254%0.54230%0.3SS..THydrogen-bonded Turntrans-64-17.2-177.4-63.8172.6179.300113.7P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 3.49Å; E52-E54 VanDerWaalsContact C-N 3.26Å; E52-E54 PolarHBondContact O-N 3.11Å
53Q94Very high97Very high83 Ų8360.1 Ų60.139%0.38829%0.293SS..THydrogen-bonded Turntrans-76.6-11.5175.970.5-167.740.200113.7W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.03Å; I51-Q53 PolarHBondContact O-N 2.97Å; Q53-N173 PolarHBondContact NE2-ND2 3.46Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.13Å; Q53-N173 PolarHBondContact NE2-OD1 3.4Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.14Å
54E96.3Very high97Very high13 Ų1358.3 Ų58.36%0.06129%0.291CS..SBendtrans-66.6139.1175.2-63.4-60.9160.300110.6I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.69Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.22Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 3.34Å; E52-E54 VanDerWaalsContact C-N 3.26Å; E52-E54 PolarHBondContact O-N 3.11Å; E54-Y58 HydrophobicContact CB-CD1 3.7Å; E54-Y58 HydrophobicContact CB-CD2 4.32Å; E54-Y58 HydrophobicContact CB-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CG 3.71Å; E54-Y58 HydrophobicContact CG-CD1 4.18Å; E54-Y58 HydrophobicContact CG-CD2 4.26Å; E54-Y58 HydrophobicContact CG-CE1 4.37Å; E54-Y58 HydrophobicContact CG-CE2 4.43Å; E54-Y58 HydrophobicContact CG-CG 4.13Å; E54-W59 HydrophobicContact CB-CZ2 4.47Å; E54-W59 PolarHBondContact O-NE1 2.69Å; E54-R169 IonicContact OE1-CZ 3.62Å; E54-R169 IonicContact OE1-NE 3.57Å; E54-R169 PolarHBondContact OE1-NE 2.89Å; E54-R169 IonicContact OE1-NH2 3.56Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 3.48Å; E54-R169 IonicContact OE2-NE 2.84Å; E54-R169 IonicContact OE2-NH2 3.88Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E54-N173 PolarHBondContact OE1-ND2 3.19Å
55G96.6Very high97Very high30 Ų3061.2 Ų61.231%0.30931%0.306SS..  trans-71.6169.8-175.700000114.2E57 Y58 W59G55-E57 PolarHBondContact O-N 3.07Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-W59 PolarHBondContact O-N 3.4Å
56P97.3Very high97Very high83 Ų8358.8 Ų58.854%0.53930%0.295SS..Hα-helixtrans-57.2-34.6-178.723.6-32.8000113Y58 W59 D60P56-Y58 PolarHBondContact O-N 2.84Å; P56-W59 PolarHBondContact O-N 3.26Å; P56-W59 VanDerWaalsContact O-N 3.11Å; P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 3.32Å
57E97.8Very high97Very high140 Ų14061 Ų6165%0.65430%0.3SS*.Hα-helixtrans-62.5-33.1179.3-57.980-17500112.2G55 R61G55-E57 PolarHBondContact O-N 3.07Å; E57-R61 WeakPolarHBondContact O-CB 3.23Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y97.7Very high97Very high9 Ų959.1 Ų59.14%0.03530%0.301CS..Hα-helixtrans-65.3-49174.2174.1-88.3000110.6I51 E54 G55 P56 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CD1 3.7Å; E54-Y58 HydrophobicContact CB-CD2 4.32Å; E54-Y58 HydrophobicContact CB-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CG 3.71Å; E54-Y58 HydrophobicContact CG-CD1 4.18Å; E54-Y58 HydrophobicContact CG-CD2 4.26Å; E54-Y58 HydrophobicContact CG-CE1 4.37Å; E54-Y58 HydrophobicContact CG-CE2 4.43Å; E54-Y58 HydrophobicContact CG-CG 4.13Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.2Å; P56-Y58 PolarHBondContact O-N 2.84Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.42Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.46Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.21Å; Y58-N62 WeakPolarHBondContact O-CB 3.36Å; Y58-N62 PolarHBondContact O-N 3.13Å; Y58-N62 PolarHBondContact O-ND2 2.83Å; Y58-W166 AromaticContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CZ2 4.47Å; Y58-W166 AromaticContact CE2-CZ3 3.74Å; Y58-W166 HydrophobicContact CE2-CZ3 3.74Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.38Å; Y58-Y170 PolarHBondContact OH-OH 3.01Å
59W98.4Very high97.1Very high43 Ų4360.1 Ų60.116%0.16331%0.306CS..Hα-helixtrans-66.8-42.3-177-63.7111.5000112V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.21Å; V33-W59 HydrophobicContact CG1-CZ3 4Å; E44-W59 HydrophobicContact CB-CE3 4.21Å; E44-W59 HydrophobicContact CG-CE3 4.3Å; E44-W59 HydrophobicContact CG-CZ3 4.15Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.11Å; P46-W59 HydrophobicContact CB-CZ3 4.47Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.13Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.47Å; I51-W59 WeakPolarHBondContact O-CZ2 3.37Å; E54-W59 HydrophobicContact CB-CZ2 4.47Å; E54-W59 PolarHBondContact O-NE1 2.69Å; G55-W59 PolarHBondContact O-N 3.4Å; P56-W59 PolarHBondContact O-N 3.26Å; P56-W59 VanDerWaalsContact O-N 3.11Å; W59-T63 WeakPolarHBondContact O-CB 3.22Å; W59-T63 PolarHBondContact O-N 2.82Å; W59-T63 PolarHBondContact O-OG1 2.75Å
60D98.3Very high97.3Very high113 Ų11357.4 Ų57.460%0.60429%0.288SS*.Hα-helixtrans-64.8-46177.7-72.7-18.4000111.2P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 3.32Å; D60-T63 PolarHBondContact O-N 3.45Å; D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 2.96Å
61R98.1Very high97.4Very high118 Ų11860.6 Ų60.645%0.44530%0.304SS..Hα-helixtrans-61.6-49.3177.9-175.5-175.267.8-167.7-2.2111.7E57 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.23Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.08Å; R61-Q64 PolarHBondContact O-N 3.02Å; R61-I65 HydrophobicContact CG-CD1 4.11Å; R61-I65 WeakPolarHBondContact O-CG1 3.17Å; R61-I65 PolarHBondContact O-N 3.34Å
62N98.1Very high97.5Very high21 Ų2163.7 Ų63.711%0.11232%0.323CS..Hα-helixtrans-67.7-37.8-179-74.1-67.9000111.7E44 Y58 Q64 I65 C66E44-N62 HydrophobicContact CB-CB 4.11Å; E44-N62 HydrophobicContact CG-CB 4Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.42Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.46Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.21Å; Y58-N62 WeakPolarHBondContact O-CB 3.36Å; Y58-N62 PolarHBondContact O-N 3.13Å; Y58-N62 PolarHBondContact O-ND2 2.83Å; N62-Q64 VanDerWaalsContact C-N 3.31Å; N62-Q64 PolarHBondContact O-N 3.02Å; N62-I65 WeakPolarHBondContact O-CB 3.45Å; N62-I65 PolarHBondContact O-N 2.76Å; N62-C66 PolarHBondContact O-N 2.84Å
63T98.5Very high97.6Very high15 Ų1558.4 Ų58.49%0.09230%0.299CS..Hα-helixtrans-58.2-45.1172-66.10000111.3R43 E44 W59 D60 C66 K67R43-T63 HydrophobicContact CB-CG2 4.19Å; E44-T63 PolarHBondContact N-OG1 3.4Å; W59-T63 WeakPolarHBondContact O-CB 3.22Å; W59-T63 PolarHBondContact O-N 2.82Å; W59-T63 PolarHBondContact O-OG1 2.75Å; D60-T63 PolarHBondContact O-N 3.45Å; T63-C66 PolarHBondContact O-N 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.29Å; T63-K67 PolarHBondContact O-N 3.4Å
64Q98.4Very high97.8Very high108 Ų10857.2 Ų57.251%0.50529%0.291SS..Hα-helixtrans-65.7-39.3178.4-171.257.933.400111.9D60 R61 N62 C66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 2.96Å; R61-Q64 PolarHBondContact O-N 3.02Å; N62-Q64 VanDerWaalsContact C-N 3.31Å; N62-Q64 PolarHBondContact O-N 3.02Å; Q64-C66 PolarHBondContact O-N 2.79Å; Q64-K67 PolarHBondContact O-N 3.31Å; Q64-T68 PolarHBondContact O-N 2.7Å; Q64-T68 PolarHBondContact O-OG1 2.95Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å
65I97.8Very high97.9Very high69 Ų6962 Ų6235%0.35431%0.313SS..Hα-helixtrans-59.1-46.6173.6-71166000110.6R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.11Å; R61-I65 WeakPolarHBondContact O-CG1 3.17Å; R61-I65 PolarHBondContact O-N 3.34Å; N62-I65 WeakPolarHBondContact O-CB 3.45Å; N62-I65 PolarHBondContact O-N 2.76Å; I65-K67 PolarHBondContact O-N 3.25Å; I65-T68 PolarHBondContact O-N 2.81Å; I65-N69 VanDerWaalsContact CG2-ND2 3.34Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.33Å; I65-N69 PolarHBondContact O-N 2.85Å; I65-N69 PolarHBondContact O-ND2 3.48Å
66C98.3Very high97.9Very high3 Ų362.3 Ų62.32%0.0231%0.311CS..Hα-helixtrans-63.5-39.5177.6-75.10000112.5F21 F35 E44 N62 T63 Q64 N69 T70F21-C66 HydrophobicContact CE1-CB 4.32Å; F35-C66 HydrophobicContact CB-CB 4.1Å; F35-C66 HydrophobicContact CD1-CB 3.91Å; F35-C66 HydrophobicContact CD2-CB 3.47Å; F35-C66 VanDerWaalsContact CD2-CB 3.47Å; F35-C66 HydrophobicContact CE1-CB 4.16Å; F35-C66 HydrophobicContact CE2-CB 3.77Å; F35-C66 HydrophobicContact CG-CB 3.57Å; F35-C66 HydrophobicContact CZ-CB 4.1Å; E44-C66 PolarHBondContact OE2-SG 2.93Å; N62-C66 PolarHBondContact O-N 2.84Å; T63-C66 PolarHBondContact O-N 3.29Å; Q64-C66 PolarHBondContact O-N 2.79Å; C66-N69 PolarHBondContact O-N 2.91Å; C66-T70 PolarHBondContact O-N 2.92Å; C66-T70 PolarHBondContact O-OG1 3.45Å
67K98.1Very high98Very high93 Ų9358.8 Ų58.840%0.40429%0.287SS..Hα-helixtrans-64.3-42.1174.5-73.7177.2178.5176.60112.5F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.33Å; F35-K67 HydrophobicContact CZ-CG 4.2Å; P42-K67 WeakPolarHBondContact O-CE 3.03Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.29Å; T63-K67 PolarHBondContact O-N 3.4Å; Q64-K67 PolarHBondContact O-N 3.31Å; I65-K67 PolarHBondContact O-N 3.25Å; K67-T70 WeakPolarHBondContact O-CB 3.21Å; K67-T70 PolarHBondContact O-N 3.01Å; K67-Q71 PolarHBondContact O-N 2.98Å
68T98.2Very high97.9Very high73 Ų7358 Ų5845%0.44828%0.278SS..Hα-helixtrans-62.9-47.7174.6-61.10000110.9Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.7Å; Q64-T68 PolarHBondContact O-OG1 2.95Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å; I65-T68 PolarHBondContact O-N 2.81Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.35Å; T68-Q71 PolarHBondContact O-N 3.49Å; T68-T72 PolarHBondContact O-N 3Å; T68-T72 PolarHBondContact O-OG1 2.85Å
69N97.8Very high97.9Very high25 Ų2561.4 Ų61.413%0.13430%0.297CS..Hα-helixtrans-61.8-34.4177.4-75.5-62.4000112.4Y8 F21 I65 C66 Q71 T72 D73Y8-N69 HydrophobicContact CE2-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 3.94Å; F21-N69 HydrophobicContact CZ-CB 3.85Å; I65-N69 VanDerWaalsContact CG2-ND2 3.34Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.33Å; I65-N69 PolarHBondContact O-N 2.85Å; I65-N69 PolarHBondContact O-ND2 3.48Å; C66-N69 PolarHBondContact O-N 2.91Å; N69-Q71 VanDerWaalsContact C-N 3.28Å; N69-Q71 PolarHBondContact O-N 2.04Å; N69-T72 PolarHBondContact O-N 3.43Å; N69-D73 WeakPolarHBondContact O-CB 3.46Å; N69-D73 PolarHBondContact O-N 2.83Å
70T97.9Very high97.8Very high21 Ų2159.6 Ų59.613%0.12929%0.291CS..Hα-helixtrans-57-42.1173.5-59.20000111.4F21 C66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.84Å; F21-T70 VanDerWaalsContact CD1-OG1 3.32Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.37Å; F21-T70 HydrophobicContact CG-CG2 4.49Å; F21-T70 WeakPolarHBondContact CG-OG1 3.41Å; C66-T70 PolarHBondContact O-N 2.92Å; C66-T70 PolarHBondContact O-OG1 3.45Å; K67-T70 WeakPolarHBondContact O-CB 3.21Å; K67-T70 PolarHBondContact O-N 3.01Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.35Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 2.85Å
71Q97.8Very high97.8Very high96 Ų9657.2 Ų57.245%0.44927%0.273SS..Hα-helixtrans-74.1-41.4177.3-60-53.6-43.600112.1K67 T68 N69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.98Å; T68-Q71 PolarHBondContact O-N 3.49Å; N69-Q71 VanDerWaalsContact C-N 3.28Å; N69-Q71 PolarHBondContact O-N 2.04Å; Q71-D73 PolarHBondContact O-N 2.99Å; Q71-R74 WeakPolarHBondContact O-CB 3.27Å; Q71-R74 PolarHBondContact O-N 3.01Å; Q71-E75 PolarHBondContact O-N 2.76Å
72T97.7Very high97.7Very high66 Ų6653.6 Ų53.641%0.40527%0.273SS..Hα-helixtrans-61-43176.8-57.90000112.1T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3Å; T68-T72 PolarHBondContact O-OG1 2.85Å; N69-T72 PolarHBondContact O-N 3.43Å; T72-E75 PolarHBondContact O-N 2.71Å; T72-S76 WeakPolarHBondContact O-CB 3.5Å; T72-S76 PolarHBondContact O-N 2.86Å; T72-S76 PolarHBondContact O-OG 3.28Å
73D97.7Very high97.7Very high4 Ų455.3 Ų55.32%0.02128%0.278CS..Hα-helixtrans-69.2-35.1178.5-82.418.2000111.7S10 F21 N69 Q71 S76 L77 L94S10-D73 WeakPolarHBondContact OG-CB 3.38Å; S10-D73 PolarHBondContact OG-OD2 2.99Å; F21-D73 HydrophobicContact CD2-CB 4.36Å; N69-D73 WeakPolarHBondContact O-CB 3.46Å; N69-D73 PolarHBondContact O-N 2.83Å; Q71-D73 PolarHBondContact O-N 2.99Å; D73-S76 PolarHBondContact O-N 2.87Å; D73-L77 WeakPolarHBondContact O-CB 3.29Å; D73-L77 WeakPolarHBondContact O-CG 3.25Å; D73-L77 PolarHBondContact O-N 2.91Å; D73-L94 HydrophobicContact CB-CD2 4.31Å
74R97.4Very high97.6Very high59 Ų5957.8 Ų57.822%0.22329%0.286CS..Hα-helixtrans-59.6-46.6172.6175.6-171.1-176.9-166.61.8111.5E18 P19 T70 Q71 R78E18-R74 VanDerWaalsContact CD-NE 3.35Å; E18-R74 IonicContact OE1-CZ 3.7Å; E18-R74 VanDerWaalsContact OE1-CZ 3.26Å; E18-R74 IonicContact OE1-NE 3.74Å; E18-R74 IonicContact OE1-NH2 3.7Å; E18-R74 PolarHBondContact OE1-NH2 2.87Å; E18-R74 WeakPolarHBondContact OE2-CD 3.19Å; E18-R74 IonicContact OE2-CZ 3.98Å; E18-R74 IonicContact OE2-NE 2.71Å; E18-R74 PolarHBondContact OE2-NE 3.16Å; E18-R74 IonicContact OE2-NH1 3.48Å; E18-R74 IonicContact OE2-NH2 3.4Å; E18-R74 PolarHBondContact OE2-NH2 3.25Å; E18-R74 VanDerWaalsContact OE2-NH2 3.08Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.18Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.27Å; Q71-R74 PolarHBondContact O-N 3.01Å; R74-R78 VanDerWaalsContact CZ-NH2 3.33Å; R74-R78 VanDerWaalsContact NE-NH2 3.11Å; R74-R78 PolarHBondContact O-N 3.21Å
75E97.4Very high97.5Very high113 Ų11359.9 Ų59.953%0.52830%0.301SS..Hα-helixtrans-65.9-39.6175-70.3179.6-178.600111.8Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.76Å; T72-E75 PolarHBondContact O-N 2.71Å; E75-L77 PolarHBondContact O-N 3.36Å; E75-R78 WeakPolarHBondContact O-CB 3.1Å; E75-R78 PolarHBondContact O-N 2.95Å; E75-N79 PolarHBondContact O-N 2.78Å; E75-N79 PolarHBondContact O-ND2 2.76Å
76S97.9Very high97.5Very high37 Ų3759.5 Ų59.526%0.25930%0.297SS..Hα-helixtrans-62.6-43.3177.7-63.50000111.7T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.5Å; T72-S76 PolarHBondContact O-N 2.86Å; T72-S76 PolarHBondContact O-OG 3.28Å; D73-S76 PolarHBondContact O-N 2.87Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 3.22Å; S76-N79 PolarHBondContact O-N 2.88Å; S76-L80 WeakPolarHBondContact O-CB 3.4Å; S76-L80 WeakPolarHBondContact O-CD1 3.23Å; S76-L80 WeakPolarHBondContact O-CG 3.46Å; S76-L80 PolarHBondContact O-N 3.11Å
77L98.1Very high97.3Very high9 Ų963.1 Ų63.15%0.04732%0.323CS..Hα-helixtrans-59-38.5174.1-77.5168.1000112.4P19 D73 E75 R81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.82Å; D73-L77 WeakPolarHBondContact O-CB 3.29Å; D73-L77 WeakPolarHBondContact O-CG 3.25Å; D73-L77 PolarHBondContact O-N 2.91Å; E75-L77 PolarHBondContact O-N 3.36Å; L77-R81 WeakPolarHBondContact O-CB 3.35Å; L77-R81 PolarHBondContact O-N 2.99Å; L77-R81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L77-Y117 HydrophobicContact CD2-CE2 3.99Å
78R96.4Very high97Very high124 Ų12465.2 Ų65.247%0.46833%0.334SS..Hα-helixtrans-66.8-44.3174.9-69.1173.7179.8165.3-1.2111.8R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.33Å; R74-R78 VanDerWaalsContact NE-NH2 3.11Å; R74-R78 PolarHBondContact O-N 3.21Å; E75-R78 WeakPolarHBondContact O-CB 3.1Å; E75-R78 PolarHBondContact O-N 2.95Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 3.22Å; R78-G82 PolarHBondContact O-N 3.07Å
79N97.1Very high96.6Very high79 Ų7965.8 Ų65.842%0.42235%0.346SS..Hα-helixtrans-64-47.4178.8-72-30.6000111.7E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 2.78Å; E75-N79 PolarHBondContact O-ND2 2.76Å; S76-N79 PolarHBondContact O-N 2.88Å; N79-R81 PolarHBondContact O-N 3.27Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.38Å; N79-G82 PolarHBondContact O-N 3.18Å; N79-G82 VanDerWaalsContact O-N 3.08Å; N79-Y83 WeakPolarHBondContact O-CD1 3.29Å; N79-Y83 PolarHBondContact O-N 2.89Å
80L97.9Very high96.4Very high6 Ų665.7 Ų65.73%0.03135%0.351CS..Hα-helixtrans-59.9-47.4179.6-71.3165.6000110.9S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.4Å; S76-L80 WeakPolarHBondContact O-CD1 3.23Å; S76-L80 WeakPolarHBondContact O-CG 3.46Å; S76-L80 PolarHBondContact O-N 3.11Å; L80-G82 PolarHBondContact O-N 3.15Å; L80-Y83 PolarHBondContact O-N 3.5Å; L80-Y84 HydrophobicContact CD2-CE2 4.2Å; L80-Y84 WeakPolarHBondContact O-CD2 3.16Å; L80-Y84 PolarHBondContact O-N 3.21Å; L80-L94 HydrophobicContact CD1-CD1 3.76Å; L80-L94 HydrophobicContact CD1-CD2 4.22Å; L80-L94 HydrophobicContact CD1-CG 4.43Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.59Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.07Å; L80-Y117 HydrophobicContact CG-CD2 4.4Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; L80-Y122 HydrophobicContact CD2-CD1 4.29Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.7Å; L80-Y122 HydrophobicContact CD2-CE2 3.49Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.49Å; L80-Y122 HydrophobicContact CD2-CG 4.49Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å
81R96.6Very high96.4Very high62 Ų6268.1 Ų68.123%0.23437%0.369CS..Hα-helixtrans-53.4-41.6174.2-172.6-174.865.6178.29.4112L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.35Å; L77-R81 PolarHBondContact O-N 2.99Å; L77-R81 VanDerWaalsContact O-N 3.12Å; N79-R81 PolarHBondContact O-N 3.27Å; R81-N85 PolarHBondContact O-N 3.43Å; R81-N85 VanDerWaalsContact O-N 3.17Å; R81-Q86 HydrophobicContact CG-CB 3.77Å; R81-Q86 WeakPolarHBondContact CG-O 3.17Å; R81-Q86 PolarHBondContact O-N 3.43Å; R81-E88 IonicContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.71Å; R81-E88 PolarHBondContact NH1-OE1 3.17Å; R81-E88 IonicContact NH2-OE1 2.62Å; R81-E88 PolarHBondContact NH2-OE1 2.81Å
82G96.6Very high96.4Very high43 Ų4364.3 Ų64.344%0.44335%0.351SS..Hα-helixtrans-65.5-44.4174.400000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.07Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.38Å; N79-G82 PolarHBondContact O-N 3.18Å; N79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 3.15Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.79Å; G82-N85 PolarHBondContact O-N 3.23Å; G82-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-OD1 2.82Å
83Y97.6Very high96.4Very high57 Ų5763 Ų6322%0.22434%0.343CS..Hα-helixtrans-62.9-34.3-180-63.1-9.7000112.6N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.29Å; N79-Y83 PolarHBondContact O-N 2.89Å; L80-Y83 PolarHBondContact O-N 3.5Å; Y83-I141 HydrophobicContact CD1-CD1 4.23Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.28Å; Y83-I141 HydrophobicContact CE2-CB 4.22Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; Y83-K145 PolarHBondContact OH-NZ 3.17Å
84Y97.6Very high96.5Very high67 Ų6762.9 Ų62.926%0.26334%0.343SS..THydrogen-bonded Turntrans-93.15.2177.6-65.9-72.6000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.2Å; L80-Y84 WeakPolarHBondContact O-CD2 3.16Å; L80-Y84 PolarHBondContact O-N 3.21Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.79Å; Y84-Q86 PolarHBondContact O-N 2.63Å; Y84-Y117 AromaticContact CD2-CD1 3.75Å; Y84-Y117 HydrophobicContact CD2-CD1 3.75Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.47Å; Y84-Y117 HydrophobicContact CE2-CD1 3.47Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.47Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.46Å; Y84-Y122 HydrophobicContact CE2-CE2 4.17Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.48Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.21Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 2.99Å; Y84-A138 HydrophobicContact CD1-CB 4.13Å; Y84-A138 HydrophobicContact CE1-CB 3.55Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.6Very high96.6Very high152 Ų15263.6 Ų63.681%0.81335%0.348SS*.THydrogen-bonded Turntrans51.640.1-177.4-58.6-56.4000113.3R81 G82R81-N85 PolarHBondContact O-N 3.43Å; R81-N85 VanDerWaalsContact O-N 3.17Å; G82-N85 PolarHBondContact O-N 3.23Å; G82-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-OD1 2.82Å
86Q96.7Very high96.6Very high60 Ų6060.1 Ų60.128%0.2833%0.33SS..  trans-87.9152-176.3-71.1167-31.800112.1R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.77Å; R81-Q86 WeakPolarHBondContact CG-O 3.17Å; R81-Q86 PolarHBondContact O-N 3.43Å; Y84-Q86 PolarHBondContact O-N 2.63Å; Q86-H92 PolarHBondContact NE2-CE1 3.03Å; Q86-H92 PolarHBondContact OE1-CE1 3.07Å; Q86-Y117 PolarHBondContact OE1-OH 3.08Å
87S94.6Very high96.7Very high79 Ų7959.1 Ų59.155%0.55232%0.322SS*.  trans-69.5154.3-179.877.90000113A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.41Å; S87-G90 PolarHBondContact O-N 2.8Å
88E90.5Very high96.7Very high137 Ų13759.8 Ų59.864%0.6432%0.324SS*.THydrogen-bonded Turntrans-71.2-19.2176.3-55.8-152.1125.400114.4P14 R81 G90P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.2Å; P14-E88 WeakPolarHBondContact CG-O 3.35Å; R81-E88 IonicContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.71Å; R81-E88 PolarHBondContact NH1-OE1 3.17Å; R81-E88 IonicContact NH2-OE1 2.62Å; R81-E88 PolarHBondContact NH2-OE1 2.81Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A91.6Very high96.8Very high86 Ų8653.9 Ų53.971%0.71130%0.302SS*.THydrogen-bonded Turntrans-78.7-16-178.400000113.1S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.41Å
90G92.9Very high96.9Very high23 Ų2350.1 Ų50.124%0.23728%0.281CS..SBendtrans-76.4134.6-179.600000112.9P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.3Å; S87-G90 PolarHBondContact O-N 2.8Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 3.02Å
91S97.2Very high96.9Very high72 Ų7251.2 Ų51.250%0.50329%0.288SS..  trans-81134.7164.6179.80000109S12S12-S91 WeakPolarHBondContact O-CB 3.46Å; S12-S91 PolarHBondContact O-OG 2.84Å
92H98.3Very high97Very high16 Ų1648.4 Ų48.47%0.07428%0.277CS..  trans-131.9150-176.2-64.9-74.2000110.4V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.36Å; S12-H92 PolarHBondContact N-O 2.87Å; S12-H92 PolarHBondContact OG-N 2.9Å; S12-H92 PolarHBondContact OG-O 2.84Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; Q86-H92 PolarHBondContact NE2-CE1 3.03Å; Q86-H92 PolarHBondContact OE1-CE1 3.07Å; G90-H92 PolarHBondContact O-CD2 3.02Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.4Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 AromaticContact ND1-CZ 3.92Å; H92-Y117 PolarHBondContact ND1-OH 3.5Å; H92-D118 WeakPolarHBondContact CA-OD1 3.39Å; H92-D118 IonicContact CE1-OD2 3.01Å; H92-D118 IonicContact CG-OD1 2.97Å; H92-D118 IonicContact CG-OD2 2.62Å; H92-D118 IonicContact ND1-OD1 3.73Å; H92-D118 IonicContact ND1-OD2 3.08Å; H92-D118 PolarHBondContact ND1-OD2 2.94Å
93T98.6Very high97Very high37 Ų3746.5 Ų46.523%0.22726%0.257CS..EExtended strand (participates in β ladder)trans-120.8126.6-177.4-55.50000110.6T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.04Å; S10-T93 CarbonylContact O-C 3.56Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; V11-T93 HydrophobicContact CG2-CG2 4.11Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 CarbonylContact O-C 3.56Å; T93-Y117 WeakPolarHBondContact O-CA 3.47Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.2Å; T93-D118 PolarHBondContact N-OD1 3.48Å; T93-D118 PolarHBondContact O-N 2.65Å
94L98.8Very high96.9Very high3 Ų349.7 Ų49.72%0.01629%0.285CS..EExtended strand (participates in β ladder)trans-109.3131.1168.7176.361.9000108.4T9 S10 D73 L77 L80 F115T9-L94 WeakPolarHBondContact CA-O 3.27Å; S10-L94 PolarHBondContact N-O 3.5Å; S10-L94 PolarHBondContact O-N 3.01Å; D73-L94 HydrophobicContact CB-CD2 4.31Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L80-L94 HydrophobicContact CD1-CD1 3.76Å; L80-L94 HydrophobicContact CD1-CD2 4.22Å; L80-L94 HydrophobicContact CD1-CG 4.43Å; L94-F115 HydrophobicContact CD1-CD1 4.12Å
95Q98.8Very high96.7Very high73 Ų7351.5 Ų51.534%0.34130%0.3SS..EExtended strand (participates in β ladder)trans-125.6145.6176.8-56.5-179.7-82.900109.8Y8 T9 T93 F115 A116Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.34Å; T9-Q95 HydrophobicContact CG2-CG 4.24Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-F115 CarbonylContact O-C 3.6Å; Q95-F115 VanDerWaalsContact O-CA 3.23Å; Q95-F115 WeakPolarHBondContact O-CA 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.43Å; Q95-A116 PolarHBondContact O-N 3.27Å
96R98.7Very high96.6Very high40 Ų4044.9 Ų44.915%0.15127%0.267CS..EExtended strand (participates in β ladder)trans-132.9134.9172.6-175.1-171-178.3-172.9-6.7109.2F7 Y8 Y98 N113 Q114 F115F7-R96 CarbonylContact C-O 3.58Å; F7-R96 WeakPolarHBondContact CA-O 3.49Å; Y8-R96 PolarHBondContact N-O 2.95Å; Y8-R96 PolarHBondContact O-N 3.15Å; R96-Y98 HydrophobicContact CG-CD1 4.27Å; R96-N113 PolarHBondContact NE-OD1 2.97Å; R96-N113 PolarHBondContact NH2-ND2 3.23Å; R96-N113 VanDerWaalsContact NH2-ND2 3.12Å; R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 WeakPolarHBondContact CA-O 3.4Å; R96-F115 HydrophobicContact CB-CD1 3.86Å; R96-F115 HydrophobicContact CB-CE1 3.75Å; R96-F115 HydrophobicContact CB-CG 4.44Å; R96-F115 HydrophobicContact CB-CZ 4.21Å; R96-F115 HydrophobicContact CG-CD1 3.99Å; R96-F115 HydrophobicContact CG-CD2 4.2Å; R96-F115 HydrophobicContact CG-CE1 3.62Å; R96-F115 HydrophobicContact CG-CE2 3.81Å; R96-F115 HydrophobicContact CG-CG 4.29Å; R96-F115 HydrophobicContact CG-CZ 3.54Å
97M98.7Very high96.5Very high17 Ų1750.2 Ų50.28%0.08429%0.285CS..EExtended strand (participates in β ladder)trans-120.2129.1165.3-174.7-76.2-71.700108.5R5 Y6 F7 H112 N113 Q114R5-M97 WeakPolarHBondContact CD-SD 3.41Å; Y6-M97 WeakPolarHBondContact O-CA 3.29Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.61Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.32Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 3.96Å; M97-H112 HydrophobicContact CE-CB 3.77Å; M97-H112 HydrophobicContact SD-CB 3.99Å; M97-N113 CarbonylContact O-C 3.47Å; M97-N113 WeakPolarHBondContact O-CA 3.47Å; M97-Q114 HydrophobicContact CB-CG 4.03Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.95Å; M97-Q114 VanDerWaalsContact CE-NE2 3.3Å; M97-Q114 PolarHBondContact N-O 2.93Å; M97-Q114 PolarHBondContact O-N 3.41Å
98Y98.8Very high96.7Very high22 Ų2248.8 Ų48.89%0.08627%0.271CS..EExtended strand (participates in β ladder)trans-144.2156.8171.472.5-83.1000111.2Y6 Y8 R96 H112 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.79Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.22Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 3.12Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å; Y8-Y98 HydrophobicContact CD2-CE1 4.36Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 AromaticContact CZ-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CZ 3.98Å; Y8-Y98 PolarHBondContact OH-OH 3.19Å; R96-Y98 HydrophobicContact CG-CD1 4.27Å; Y98-H112 CarbonylContact C-O 3.58Å; Y98-H112 WeakPolarHBondContact CA-O 3.41Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.41Å; Y98-Y158 AromaticContact CD2-CE1 3.88Å; Y98-Y158 HydrophobicContact CD2-CE1 3.88Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å
99G98.7Very high97.1Very high0 Ų047.5 Ų47.50%027%0.268CS..EExtended strand (participates in β ladder)trans162.7-179.5-174.400000113.9M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.37Å; G99-H112 PolarHBondContact N-O 3.31Å; G99-H112 PolarHBondContact O-N 2.97Å; G99-L159 WeakPolarHBondContact O-CD2 3.23Å
100C98.8Very high97.4Very high0 Ų048.2 Ų48.20%025%0.252CS..EExtended strand (participates in β ladder)trans-132.8145.1-178.552.20000111S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.48Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.8Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.34Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.09Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 VanDerWaalsContact N-SG 3.35Å; C100-C163 WeakPolarHBondContact SG-CB 3.4Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.4Å
101D98.6Very high97.6Very high30 Ų3047.3 Ų47.316%0.1624%0.242CC..EExtended strand (participates in β ladder)trans-108.5136.1170.7-54-28.9000108.6H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.35Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; R5-D101 IonicContact CZ-OD1 2.69Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 IonicContact NH2-OD1 3.32Å; R5-D101 PolarHBondContact NH2-OD1 3.41Å; R5-D101 IonicContact NH2-OD2 3.64Å; R5-D101 PolarHBondContact NH2-OD2 3.24Å; D101-L109 PolarHBondContact O-N 3.28Å; D101-R110 HydrophobicContact CB-CB 4.37Å; D101-R110 PolarHBondContact N-O 2.99Å; D101-R110 PolarHBondContact O-N 2.81Å; D101-H112 IonicContact OD1-NE2 3.94Å; D101-H112 IonicContact OD2-CD2 3.56Å; D101-H112 IonicContact OD2-CE1 3.51Å; D101-H112 IonicContact OD2-NE2 3.51Å; D101-H112 PolarHBondContact OD2-NE2 3.49Å
102V98.4Very high97.7Very high2 Ų244.9 Ų44.91%0.01222%0.223CC..EExtended strand (participates in β ladder)trans-123.2145.4-180-600000112.5S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.54Å; S1-V102 WeakPolarHBondContact CA-O 3.18Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.17Å; H2-V102 HydrophobicContact CB-CG2 4.01Å; H2-V102 PolarHBondContact N-O 2.83Å; H2-V102 PolarHBondContact O-N 3.26Å; V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.18Å; V102-R107 WeakPolarHBondContact CB-O 3.23Å; V102-V164 HydrophobicContact CG1-CB 4.38Å; V102-V164 HydrophobicContact CG1-CG1 4Å; V102-V164 HydrophobicContact CG1-CG2 3.94Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G97.3Very high97.7Very high3 Ų344.3 Ų44.33%0.03122%0.221CC..  trans-74.7175.8177.200000112.8D105 G106 R107G103-D105 PolarHBondContact O-N 2.63Å; G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 2.92Å; G103-R107 PolarHBondContact N-O 2.91Å
104P95Very high97.7Very high124 Ų12446.5 Ų46.581%0.80523%0.228SC*.THydrogen-bonded Turntrans-58.8-28.3172.7-22.734.2000113.6G106P104-G106 PolarHBondContact O-N 2.66Å
105D94.2Very high97.7Very high106 Ų10647.5 Ų47.557%0.56723%0.233SC*.THydrogen-bonded Turntrans-790.8173.566-9.9000113.2G103 R107G103-D105 PolarHBondContact O-N 2.63Å; D105-R107 PolarHBondContact O-N 3.28Å; D105-R107 PolarHBondContact OD1-N 2.99Å; D105-R107 WeakPolarHBondContact OD2-CD 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å
106G92.6Very high97.7Very high13 Ų1344.8 Ų44.813%0.13422%0.223CC..SBendtrans73.82.5-178.500000114.5G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 2.92Å; P104-G106 PolarHBondContact O-N 2.66Å; G106-V164 WeakPolarHBondContact O-CG1 3.27Å; G106-R168 PolarHBondContact O-NE 2.89Å; G106-R168 PolarHBondContact O-NH2 3.06Å
107R96.3Very high97.7Very high172 Ų17243.4 Ų43.465%0.64922%0.217SC*.  trans-77.3152.1179.6-62.4-179.476.9150.4-0.8110.7V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.18Å; V102-R107 WeakPolarHBondContact CB-O 3.23Å; G103-R107 PolarHBondContact N-O 2.91Å; D105-R107 PolarHBondContact O-N 3.28Å; D105-R107 PolarHBondContact OD1-N 2.99Å; D105-R107 WeakPolarHBondContact OD2-CD 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å; R107-L109 PolarHBondContact O-N 3.4Å
108L98.2Very high97.7Very high49 Ų4945.6 Ų45.626%0.25723%0.23SC..EExtended strand (participates in β ladder)trans-58.6126.3174.4-175.171.1000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.5Å; L108-L129 HydrophobicContact CD2-CD1 4.03Å; L108-E160 HydrophobicContact CD2-CB 4.37Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å
109L97.9Very high97.6Very high110 Ų11047.4 Ų47.458%0.57626%0.255SS*.EExtended strand (participates in β ladder)trans-96.9-42.8168.2-67.5178.1000111.1D101 R107D101-L109 PolarHBondContact O-N 3.28Å; R107-L109 PolarHBondContact O-N 3.4Å
110R98Very high97.6Very high100 Ų10055.1 Ų55.138%0.37729%0.288SS..EExtended strand (participates in β ladder)trans-155.2134.7-177.2-172.3173.9-178.9120.94.8111.4C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.34Å; D101-R110 HydrophobicContact CB-CB 4.37Å; D101-R110 PolarHBondContact N-O 2.99Å; D101-R110 PolarHBondContact O-N 2.81Å; L108-R110 WeakPolarHBondContact CD1-O 3.5Å; R110-H112 WeakPolarHBondContact CD-CE1 3.33Å; R110-H112 PolarHBondContact NE-CE1 2.83Å; R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 3.57Å; R110-E127 IonicContact NH1-OE1 3.81Å; R110-E127 PolarHBondContact NH1-OE1 2.84Å; R110-E127 IonicContact NH1-OE2 2.76Å; R110-E127 PolarHBondContact NH1-OE2 3.3Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 3.97Å; R110-E127 PolarHBondContact NH2-OE1 3.23Å
111G98.5Very high97.6Very high4 Ų461.2 Ų61.24%0.04132%0.321CS..EExtended strand (participates in β ladder)trans-100.2148.7167.200000110.9
112H98.6Very high97.6Very high21 Ų2160.2 Ų60.210%0.09732%0.315CS..EExtended strand (participates in β ladder)trans-131.4137.6-179.6-57.1-95.1000110R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 2.93Å; M97-H112 HydrophobicContact CE-CB 3.77Å; M97-H112 HydrophobicContact SD-CB 3.99Å; Y98-H112 CarbonylContact C-O 3.58Å; Y98-H112 WeakPolarHBondContact CA-O 3.41Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.41Å; G99-H112 PolarHBondContact N-O 3.31Å; G99-H112 PolarHBondContact O-N 2.97Å; D101-H112 IonicContact OD1-NE2 3.94Å; D101-H112 IonicContact OD2-CD2 3.56Å; D101-H112 IonicContact OD2-CE1 3.51Å; D101-H112 IonicContact OD2-NE2 3.51Å; D101-H112 PolarHBondContact OD2-NE2 3.49Å; R110-H112 WeakPolarHBondContact CD-CE1 3.33Å; R110-H112 PolarHBondContact NE-CE1 2.83Å
113N98.7Very high97.7Very high4 Ų460.2 Ų60.22%0.02132%0.315CS..EExtended strand (participates in β ladder)trans-155.7109.7161.5-172.55.4000108.9R96 M97 F115 L125 L155R96-N113 PolarHBondContact NE-OD1 2.97Å; R96-N113 PolarHBondContact NH2-ND2 3.23Å; R96-N113 VanDerWaalsContact NH2-ND2 3.12Å; M97-N113 CarbonylContact O-C 3.47Å; M97-N113 WeakPolarHBondContact O-CA 3.47Å; N113-F115 VanDerWaalsContact OD1-CE2 3.31Å; N113-F115 WeakPolarHBondContact OD1-CE2 3.16Å; N113-L125 HydrophobicContact CB-CB 4.08Å; N113-L125 HydrophobicContact CB-CD2 4.28Å; N113-L125 WeakPolarHBondContact O-CB 3.39Å; N113-L125 PolarHBondContact O-N 3.02Å; N113-L155 HydrophobicContact CB-CD1 4.46Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.48Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.48Å
114Q98.7Very high97.7Very high83 Ų8361.6 Ų61.639%0.38833%0.326SS..EExtended strand (participates in β ladder)trans-138.5145.2-175.766.1-165.828.600111.1R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 WeakPolarHBondContact CA-O 3.4Å; M97-Q114 HydrophobicContact CB-CG 4.03Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.95Å; M97-Q114 VanDerWaalsContact CE-NE2 3.3Å; M97-Q114 PolarHBondContact N-O 2.93Å; M97-Q114 PolarHBondContact O-N 3.41Å; Q114-I123 WeakPolarHBondContact CA-O 3.36Å; Q114-A124 HydrophobicContact CB-CB 3.92Å
115F98.8Very high97.9Very high25 Ų2556.3 Ų56.311%0.1129%0.291CS..EExtended strand (participates in β ladder)trans-120.2143.7180-69.9-104.1000110.2L94 Q95 R96 N113 Y122 I123 W146L94-F115 HydrophobicContact CD1-CD1 4.12Å; Q95-F115 CarbonylContact O-C 3.6Å; Q95-F115 VanDerWaalsContact O-CA 3.23Å; Q95-F115 WeakPolarHBondContact O-CA 3.46Å; R96-F115 HydrophobicContact CB-CD1 3.86Å; R96-F115 HydrophobicContact CB-CE1 3.75Å; R96-F115 HydrophobicContact CB-CG 4.44Å; R96-F115 HydrophobicContact CB-CZ 4.21Å; R96-F115 HydrophobicContact CG-CD1 3.99Å; R96-F115 HydrophobicContact CG-CD2 4.2Å; R96-F115 HydrophobicContact CG-CE1 3.62Å; R96-F115 HydrophobicContact CG-CE2 3.81Å; R96-F115 HydrophobicContact CG-CG 4.29Å; R96-F115 HydrophobicContact CG-CZ 3.54Å; N113-F115 VanDerWaalsContact OD1-CE2 3.31Å; N113-F115 WeakPolarHBondContact OD1-CE2 3.16Å; F115-Y122 HydrophobicContact CB-CD1 4.33Å; F115-Y122 WeakPolarHBondContact O-CB 2.98Å; F115-Y122 PolarHBondContact O-N 2.93Å; F115-I123 HydrophobicContact CB-CG2 4.13Å; F115-I123 HydrophobicContact CD2-CG2 4.16Å; F115-I123 HydrophobicContact CG-CG2 4.42Å; F115-I123 PolarHBondContact N-O 2.97Å; F115-I123 PolarHBondContact O-N 2.84Å; F115-W146 AromaticContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CZ3 4.3Å; F115-W146 AromaticContact CE2-CH2 3.41Å; F115-W146 HydrophobicContact CE2-CH2 3.41Å; F115-W146 VanDerWaalsContact CE2-CH2 3.41Å; F115-W146 HydrophobicContact CE2-CZ2 4.41Å; F115-W146 HydrophobicContact CE2-CZ3 4.07Å; F115-W146 AromaticContact CZ-CH2 3.83Å; F115-W146 HydrophobicContact CZ-CH2 3.83Å; F115-W146 HydrophobicContact CZ-CZ2 4.44Å
116A98.8Very high98.1Very high16 Ų1653.4 Ų53.413%0.13228%0.275CS..EExtended strand (participates in β ladder)trans-127.4145.1171.400000110.1Q95 K120Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.43Å; Q95-A116 PolarHBondContact O-N 3.27Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.08Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.31Å
117Y98.8Very high98.4Very high10 Ų1059.1 Ų59.14%0.03930%0.299CS..EExtended strand (participates in β ladder)trans-126.1127.7176.7-174.3-119.7000109.9L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 3.99Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.59Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.07Å; L80-Y117 HydrophobicContact CG-CD2 4.4Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.75Å; Y84-Y117 HydrophobicContact CD2-CD1 3.75Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.47Å; Y84-Y117 HydrophobicContact CE2-CD1 3.47Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.47Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.46Å; Q86-Y117 PolarHBondContact OE1-OH 3.08Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.4Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 AromaticContact ND1-CZ 3.92Å; H92-Y117 PolarHBondContact ND1-OH 3.5Å; T93-Y117 CarbonylContact O-C 3.56Å; T93-Y117 WeakPolarHBondContact O-CA 3.47Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.2Å; Y117-G119 PolarHBondContact O-N 3.13Å; Y117-G119 VanDerWaalsContact O-N 3.17Å; Y117-K120 PolarHBondContact N-O 2.89Å; Y117-K120 PolarHBondContact O-N 3.26Å
118D98.3Very high98.5Very high64 Ų6454.8 Ų54.834%0.34229%0.288SS..THydrogen-bonded Turntrans49.139.5-173.8-66.1-23.4000113.2H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.39Å; H92-D118 IonicContact CE1-OD2 3.01Å; H92-D118 IonicContact CG-OD1 2.97Å; H92-D118 IonicContact CG-OD2 2.62Å; H92-D118 IonicContact ND1-OD1 3.73Å; H92-D118 IonicContact ND1-OD2 3.08Å; H92-D118 PolarHBondContact ND1-OD2 2.94Å; T93-D118 PolarHBondContact N-OD1 3.48Å; T93-D118 PolarHBondContact O-N 2.65Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.35Å
119G97.5Very high98.5Very high60 Ų6052.8 Ų52.862%0.61928%0.278SS*.THydrogen-bonded Turntrans77.56.2177.900000115.3Y117Y117-G119 PolarHBondContact O-N 3.13Å; Y117-G119 VanDerWaalsContact O-N 3.17Å
120K98.5Very high98.5Very high161 Ų16151 Ų5170%0.728%0.275SS*.EExtended strand (participates in β ladder)trans-110.7146.6175.9-62.2179.9-177.9177.40110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.08Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.31Å; Y117-K120 PolarHBondContact N-O 2.89Å; Y117-K120 PolarHBondContact O-N 3.26Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.35Å; K120-Y122 PolarHBondContact O-N 2.88Å
121D98.6Very high98.5Very high128 Ų12848 Ų4868%0.68427%0.269SS*.EExtended strand (participates in β ladder)trans-54.9137.1173.9-66.5-30.3000110.5A135D121-A135 HydrophobicContact CB-CB 4.36Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å
122Y98.8Very high98.5Very high9 Ų948.4 Ų48.44%0.03527%0.269CS..EExtended strand (participates in β ladder)trans-115.1-65.2179.8-179.2-114.3000110.6L80 Y84 F115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.29Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.7Å; L80-Y122 HydrophobicContact CD2-CE2 3.49Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.49Å; L80-Y122 HydrophobicContact CD2-CG 4.49Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å; Y84-Y122 HydrophobicContact CE2-CE2 4.17Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.48Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; F115-Y122 HydrophobicContact CB-CD1 4.33Å; F115-Y122 WeakPolarHBondContact O-CB 2.98Å; F115-Y122 PolarHBondContact O-N 2.93Å; K120-Y122 PolarHBondContact O-N 2.88Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 PolarHBondContact O-N 2.84Å; Y122-A138 HydrophobicContact CE2-CB 4.45Å; Y122-A138 PolarHBondContact OH-O 2.89Å; Y122-A139 HydrophobicContact CD2-CB 3.76Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 2.62Å
123I98.8Very high98.5Very high3 Ų351 Ų512%0.01529%0.287CS..EExtended strand (participates in β ladder)trans-149.1139.9178.2-164.7173.3000110.4Q114 F115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.36Å; F115-I123 HydrophobicContact CB-CG2 4.13Å; F115-I123 HydrophobicContact CD2-CG2 4.16Å; F115-I123 HydrophobicContact CG-CG2 4.42Å; F115-I123 PolarHBondContact N-O 2.97Å; F115-I123 PolarHBondContact O-N 2.84Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.15Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; I123-T133 WeakPolarHBondContact CA-O 3.43Å; I123-T142 HydrophobicContact CD1-CG2 4.18Å; I123-Q143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4.04Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å
124A98.9Very high98.5Very high31 Ų3151.9 Ų51.926%0.25629%0.294SS..EExtended strand (participates in β ladder)trans-131.9139.1179.500000111.8Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.92Å; A124-W132 WeakPolarHBondContact O-CA 3.4Å; A124-T133 PolarHBondContact N-O 3.21Å; A124-T133 PolarHBondContact O-N 3.2Å
125L98.9Very high98.5Very high14 Ų1450.8 Ų50.87%0.07330%0.3CS..EExtended strand (participates in β ladder)trans-71.5128.2168.9-176.268.4000108.5N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 4.08Å; N113-L125 HydrophobicContact CB-CD2 4.28Å; N113-L125 WeakPolarHBondContact O-CB 3.39Å; N113-L125 PolarHBondContact O-N 3.02Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.67Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-A152 HydrophobicContact CD1-CB 4.07Å; L125-L155 HydrophobicContact CD2-CB 4.22Å; L125-L155 HydrophobicContact CD2-CD1 4.41Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å
126N98.8Very high98.5Very high44 Ų4452.2 Ų52.224%0.23531%0.309CS..  trans-73164.3179.5-67.2-25.9000111.4D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.8Å; N126-D128 VanDerWaalsContact O-N 3.13Å; N126-L129 PolarHBondContact O-N 3.41Å; N126-S131 WeakPolarHBondContact CB-O 3.41Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 2.99Å; N126-S131 PolarHBondContact ND2-OG 3.05Å; N126-W132 PolarHBondContact ND2-N 3.01Å; N126-T133 PolarHBondContact ND2-OG1 3.27Å; N126-T133 WeakPolarHBondContact OD1-CB 3.42Å; N126-T133 PolarHBondContact OD1-N 3.12Å; N126-T133 PolarHBondContact OD1-OG1 3.19Å
127E97.9Very high98.4Very high133 Ų13356.8 Ų56.862%0.62134%0.335SS*.THydrogen-bonded Turntrans-60.7-24.2-177.7-66.9-178.9-159.100113.8R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 3.57Å; R110-E127 IonicContact NH1-OE1 3.81Å; R110-E127 PolarHBondContact NH1-OE1 2.84Å; R110-E127 IonicContact NH1-OE2 2.76Å; R110-E127 PolarHBondContact NH1-OE2 3.3Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 3.97Å; R110-E127 PolarHBondContact NH2-OE1 3.23Å; E127-L129 PolarHBondContact O-N 2.84Å
128D98Very high98.4Very high81 Ų8156.5 Ų56.543%0.43334%0.335SS..THydrogen-bonded Turntrans-70.7-7.5174.966.423.3000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 2.8Å; N126-D128 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-N 3.45Å; D128-S130 VanDerWaalsContact O-N 3.15Å; D128-S130 WeakPolarHBondContact OD1-CA 3.18Å; D128-S130 PolarHBondContact OD1-N 2.85Å; D128-S130 PolarHBondContact OD1-OG 3.33Å; D128-S130 PolarHBondContact OD2-OG 3.14Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.15Å; D128-S131 PolarHBondContact OD1-OG 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.33Å
129L98.3Very high98.4Very high8 Ų853.5 Ų53.54%0.04232%0.319CS..SBendtrans54.127.4-177-51.8-177.9000113.9L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.03Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; N126-L129 PolarHBondContact O-N 3.41Å; E127-L129 PolarHBondContact O-N 2.84Å; L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.28Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 4Å; L129-E160 HydrophobicContact CD1-CG 4.16Å
130S97.9Very high98.5Very high72 Ų7254.2 Ų54.250%0.50331%0.306SS..SBendtrans-137.7-25-174.668.80000113.4D128 A152D128-S130 PolarHBondContact O-N 3.45Å; D128-S130 VanDerWaalsContact O-N 3.15Å; D128-S130 WeakPolarHBondContact OD1-CA 3.18Å; D128-S130 PolarHBondContact OD1-N 2.85Å; D128-S130 PolarHBondContact OD1-OG 3.33Å; D128-S130 PolarHBondContact OD2-OG 3.14Å; S130-A152 WeakPolarHBondContact O-CB 3.12Å
131S98.3Very high98.5Very high38 Ų3849.6 Ų49.627%0.26629%0.288SS..  trans-120.5165.9-179.170.30000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.41Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 2.99Å; N126-S131 PolarHBondContact ND2-OG 3.05Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.15Å; D128-S131 PolarHBondContact OD1-OG 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.33Å
132W98.8Very high98.4Very high11 Ų1144.3 Ų44.34%0.04226%0.261CS..EExtended strand (participates in β ladder)trans-123.6146.2-175.3-61.793.7000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.15Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; A124-W132 WeakPolarHBondContact O-CA 3.4Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.67Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; N126-W132 PolarHBondContact ND2-N 3.01Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.85Å; W132-W146 AromaticContact CD2-CE3 4Å; W132-W146 HydrophobicContact CD2-CE3 4Å; W132-W146 AromaticContact CE2-CE3 3.79Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.43Å; W132-W146 AromaticContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; W132-V151 HydrophobicContact CZ2-CB 4.35Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.71Å; W132-L155 HydrophobicContact CZ3-CD1 4.5Å
133T98.8Very high98.4Very high77 Ų7745.7 Ų45.747%0.47227%0.268SS..EExtended strand (participates in β ladder)trans-108.1115.7165.2-65.50000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.43Å; A124-T133 PolarHBondContact N-O 3.21Å; A124-T133 PolarHBondContact O-N 3.2Å; N126-T133 PolarHBondContact ND2-OG1 3.27Å; N126-T133 WeakPolarHBondContact OD1-CB 3.42Å; N126-T133 PolarHBondContact OD1-N 3.12Å; N126-T133 PolarHBondContact OD1-OG1 3.19Å
134A98.7Very high98.4Very high21 Ų2153.2 Ų53.217%0.17430%0.296CS..EExtended strand (participates in β ladder)trans-93.9132.8173.300000110.3A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.71Å; A134-Q140 HydrophobicContact CB-CG 3.9Å; A134-Q143 HydrophobicContact CB-CB 4.43Å; A134-Q143 VanDerWaalsContact CB-OE1 3.31Å
135A98.6Very high98.4Very high61 Ų6157.2 Ų57.250%0.50431%0.307SS..SBendtrans-75.2-30.8-176.500000113.2D121 Y122D121-A135 HydrophobicContact CB-CB 4.36Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 PolarHBondContact O-N 2.84Å
136D98.3Very high98.4Very high55 Ų5559.4 Ų59.429%0.29432%0.315SS..SBendtrans-151.9-174.5-179.264.727.8000113.1Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.21Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 2.99Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 3.26Å; D136-A138 WeakPolarHBondContact OD1-CA 3.18Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 3.27Å; D136-A139 PolarHBondContact O-N 3.32Å; D136-A139 PolarHBondContact OD1-N 3.37Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 3.46Å
137T98Very high98.4Very high111 Ų11161.9 Ų61.968%0.68133%0.325SS*.Hα-helixtrans-66.6-29-178.552.10000113.4
138A97.9Very high98.4Very high5 Ų559.8 Ų59.84%0.04133%0.33CS..Hα-helixtrans-70.7-44.1174.200000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.13Å; Y84-A138 HydrophobicContact CE1-CB 3.55Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.45Å; Y122-A138 PolarHBondContact OH-O 2.89Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 3.26Å; D136-A138 WeakPolarHBondContact OD1-CA 3.18Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 3.27Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.92Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.32Å; A138-I141 PolarHBondContact O-N 3.48Å
139A98.5Very high98.4Very high0 Ų058.8 Ų58.80%033%0.333CS..Hα-helixtrans-60.9-33.6174.800000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.76Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; A134-A139 HydrophobicContact CB-CB 3.71Å; D136-A139 PolarHBondContact O-N 3.32Å; D136-A139 PolarHBondContact OD1-N 3.37Å; A139-I141 PolarHBondContact O-N 2.9Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.35Å; A139-T142 VanDerWaalsContact O-N 3.08Å; A139-Q143 PolarHBondContact O-N 3.41Å
140Q98.7Very high98.4Very high75 Ų7565.8 Ų65.835%0.3536%0.359SS..Hα-helixtrans-61.2-27.8173.9-73174.411.200112.9A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.9Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 3.46Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.92Å; Q140-Q143 PolarHBondContact O-N 2.88Å; Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 3.33Å; Q140-R144 VanDerWaalsContact O-N 3.1Å
141I98.3Very high98.4Very high64 Ų6463.8 Ų63.833%0.32834%0.343SS..Hα-helixtrans-65.2-45.6173.9-58170.6000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.23Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.28Å; Y83-I141 HydrophobicContact CE2-CB 4.22Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.32Å; A138-I141 PolarHBondContact O-N 3.48Å; A139-I141 PolarHBondContact O-N 2.9Å; I141-K145 WeakPolarHBondContact O-CG 3.44Å; I141-K145 PolarHBondContact O-N 3.08Å
142T98.3Very high98.4Very high17 Ų1762.3 Ų62.310%0.10433%0.333CS..Hα-helixtrans-64.2-44.6175.1-67.50000111.3Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 2.62Å; I123-T142 HydrophobicContact CD1-CG2 4.18Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.35Å; A139-T142 VanDerWaalsContact O-N 3.08Å; T142-R144 PolarHBondContact O-N 2.86Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 2.81Å; T142-K145 VanDerWaalsContact O-N 3.16Å; T142-W146 HydrophobicContact CG2-CD2 3.76Å; T142-W146 HydrophobicContact CG2-CE3 4.2Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.41Å; T142-W146 PolarHBondContact O-N 3.47Å
143Q98.7Very high98.4Very high39 Ų3966.6 Ų66.618%0.18235%0.354CS..Hα-helixtrans-52.9-53178.5177.4173.37.200111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.83Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.85Å; A134-Q143 HydrophobicContact CB-CB 4.43Å; A134-Q143 VanDerWaalsContact CB-OE1 3.31Å; A139-Q143 PolarHBondContact O-N 3.41Å; Q140-Q143 PolarHBondContact O-N 2.88Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.06Å; Q143-W146 PolarHBondContact O-N 3.37Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 3.11Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 2.91Å
144R98.7Very high98.3Very high161 Ų16169.3 Ų69.361%0.60836%0.361SS*.Hα-helixtrans-59.3-39-179.6-68.7171.3-167.3161.47.3112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 3.33Å; Q140-R144 VanDerWaalsContact O-N 3.1Å; T142-R144 PolarHBondContact O-N 2.86Å; R144-A148 WeakPolarHBondContact O-CB 3.44Å; R144-A148 PolarHBondContact O-N 3.38Å
145K98.1Very high98.3Very high115 Ų11569.3 Ų69.350%0.536%0.358SS..Hα-helixtrans-65-43176.1-71.3177.1176.4-175.50111.6Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.17Å; I141-K145 WeakPolarHBondContact O-CG 3.44Å; I141-K145 PolarHBondContact O-N 3.08Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 2.81Å; T142-K145 VanDerWaalsContact O-N 3.16Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.06Å; K145-A149 WeakPolarHBondContact O-CB 3.34Å; K145-A149 PolarHBondContact O-N 2.63Å
146W98.4Very high98.3Very high59 Ų5971.5 Ų71.522%0.22335%0.354CS..Hα-helixtrans-71.9-35.2-178.7-768.5000113F115 I123 W132 T142 Q143 A149 R150 V151F115-W146 AromaticContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CZ3 4.3Å; F115-W146 AromaticContact CE2-CH2 3.41Å; F115-W146 HydrophobicContact CE2-CH2 3.41Å; F115-W146 VanDerWaalsContact CE2-CH2 3.41Å; F115-W146 HydrophobicContact CE2-CZ2 4.41Å; F115-W146 HydrophobicContact CE2-CZ3 4.07Å; F115-W146 AromaticContact CZ-CH2 3.83Å; F115-W146 HydrophobicContact CZ-CH2 3.83Å; F115-W146 HydrophobicContact CZ-CZ2 4.44Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4.04Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å; W132-W146 AromaticContact CD2-CE3 4Å; W132-W146 HydrophobicContact CD2-CE3 4Å; W132-W146 AromaticContact CE2-CE3 3.79Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.43Å; W132-W146 AromaticContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.76Å; T142-W146 HydrophobicContact CG2-CE3 4.2Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.41Å; T142-W146 PolarHBondContact O-N 3.47Å; Q143-W146 PolarHBondContact O-N 3.37Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 3.41Å; W146-R150 PolarHBondContact O-N 2.77Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.9Å; W146-V151 HydrophobicContact CD2-CG1 4.29Å; W146-V151 HydrophobicContact CG-CB 4.1Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.15Å
147E98.6Very high98.3Very high97 Ų9773.6 Ų73.645%0.45337%0.369SS..Hα-helixtrans-64.3-48.7171.4-72.8169.2172.900110.8Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 3.11Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 2.91Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.96Å; E147-R150 PolarHBondContact O-N 2.84Å
148A98.4Very high98.3Very high89 Ų8971.3 Ų71.374%0.73635%0.348SS*.Hα-helixtrans-60.1-35.8177.100000112.7R144R144-A148 WeakPolarHBondContact O-CB 3.44Å; R144-A148 PolarHBondContact O-N 3.38Å
149A98.2Very high98.4Very high59 Ų5971.1 Ų71.149%0.48835%0.346SS..THydrogen-bonded Turntrans-89.13.3177.600000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.34Å; K145-A149 PolarHBondContact O-N 2.63Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 3.41Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.96Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 2.85Å
150R98.1Very high98.3Very high156 Ų15675.4 Ų75.459%0.58937%0.366SS*.THydrogen-bonded Turntrans5238.8-179.1-61.5175.2173.3-126.97.6113.9W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.77Å; E147-R150 PolarHBondContact O-N 2.84Å; R150-A152 PolarHBondContact O-N 3.3Å; R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.39Å; R150-E153 IonicContact CZ-OE1 3.7Å; R150-E153 IonicContact NE-OE1 3.87Å; R150-E153 IonicContact NH1-OE1 2.87Å; R150-E153 PolarHBondContact NH1-OE1 3.33Å; R150-E153 IonicContact NH1-OE2 3.68Å; R150-E153 PolarHBondContact O-N 2.96Å; R150-E153 VanDerWaalsContact O-N 3.16Å
151V98.4Very high98.3Very high29 Ų2972.9 Ų72.918%0.17636%0.361CS..Hα-helixtrans-60.8-32.2-177.1176.90000111.8W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.35Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.9Å; W146-V151 HydrophobicContact CD2-CG1 4.29Å; W146-V151 HydrophobicContact CG-CB 4.1Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.15Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 2.85Å; V151-E153 VanDerWaalsContact C-N 3.32Å; V151-E153 PolarHBondContact O-N 2.97Å; V151-Q154 PolarHBondContact O-N 3.42Å; V151-L155 HydrophobicContact CG1-CD1 3.88Å; V151-L155 HydrophobicContact CG1-CG 4.29Å; V151-L155 WeakPolarHBondContact O-CG 3.4Å; V151-L155 PolarHBondContact O-N 3.26Å; V151-L155 VanDerWaalsContact O-N 3.12Å
152A98.5Very high98.3Very high7 Ų772.6 Ų72.66%0.05836%0.362CS..Hα-helixtrans-60.9-39.2178.600000112.4L125 S130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 4.07Å; S130-A152 WeakPolarHBondContact O-CB 3.12Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; R150-A152 PolarHBondContact O-N 3.3Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.04Å; A152-L155 PolarHBondContact O-N 3.08Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.3Å; A152-R156 PolarHBondContact O-N 3.25Å
153E98.2Very high98.3Very high102 Ų10271.8 Ų71.848%0.47736%0.357SS..Hα-helixtrans-63.2-40.5179.5-62177.4-164.800111.7R150 V151 T157R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.39Å; R150-E153 IonicContact CZ-OE1 3.7Å; R150-E153 IonicContact NE-OE1 3.87Å; R150-E153 IonicContact NH1-OE1 2.87Å; R150-E153 PolarHBondContact NH1-OE1 3.33Å; R150-E153 IonicContact NH1-OE2 3.68Å; R150-E153 PolarHBondContact O-N 2.96Å; R150-E153 VanDerWaalsContact O-N 3.16Å; V151-E153 VanDerWaalsContact C-N 3.32Å; V151-E153 PolarHBondContact O-N 2.97Å; E153-T157 PolarHBondContact O-N 3.34Å; E153-T157 PolarHBondContact O-OG1 2.73Å
154Q97.5Very high98.3Very high133 Ų13370.2 Ų70.262%0.62135%0.35SS*.Hα-helixtrans-66.6-43.8177.5-60.417914.600111.4V151 A152 T157 Y158V151-Q154 PolarHBondContact O-N 3.42Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.04Å; Q154-T157 PolarHBondContact O-N 3.01Å; Q154-Y158 PolarHBondContact O-N 3.32Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155L98.3Very high98.3Very high21 Ų2168.4 Ų68.411%0.1135%0.348CS..Hα-helixtrans-66-42.5178.2-70.2169.8000111.7N113 L125 W132 V151 A152 T157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.46Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.48Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.48Å; L125-L155 HydrophobicContact CD2-CB 4.22Å; L125-L155 HydrophobicContact CD2-CD1 4.41Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.71Å; W132-L155 HydrophobicContact CZ3-CD1 4.5Å; V151-L155 HydrophobicContact CG1-CD1 3.88Å; V151-L155 HydrophobicContact CG1-CG 4.29Å; V151-L155 WeakPolarHBondContact O-CG 3.4Å; V151-L155 PolarHBondContact O-N 3.26Å; V151-L155 VanDerWaalsContact O-N 3.12Å; A152-L155 PolarHBondContact O-N 3.08Å; L155-T157 VanDerWaalsContact C-N 3.33Å; L155-T157 PolarHBondContact O-N 2.89Å; L155-Y158 PolarHBondContact O-N 3.13Å; L155-L159 WeakPolarHBondContact O-CB 3.18Å; L155-L159 WeakPolarHBondContact O-CG 3.3Å; L155-L159 PolarHBondContact O-N 3.17Å
156R98.4Very high98.3Very high108 Ų10865.3 Ų65.341%0.40833%0.334SS..Hα-helixtrans-56.5-48.2174.3-179.4179.4175.7163.211.6111.3L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.28Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.3Å; A152-R156 PolarHBondContact O-N 3.25Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.21Å; R156-L159 PolarHBondContact O-N 3.42Å; R156-L159 VanDerWaalsContact O-N 3.15Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.43Å; R156-E160 IonicContact CZ-OE1 3.68Å; R156-E160 IonicContact CZ-OE2 3.43Å; R156-E160 VanDerWaalsContact NE-CD 3.27Å; R156-E160 IonicContact NE-OE1 3.84Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 2.99Å; R156-E160 PolarHBondContact NE-OE2 2.87Å; R156-E160 IonicContact NH2-OE1 2.8Å; R156-E160 PolarHBondContact NH2-OE1 3.16Å; R156-E160 IonicContact NH2-OE2 3.02Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 3.3Å
157T98.4Very high98.3Very high99 Ų9962.5 Ų62.561%0.60732%0.323SS*.Hα-helixtrans-56-45177.7-57.80000111.6E153 Q154 L155 G161E153-T157 PolarHBondContact O-N 3.34Å; E153-T157 PolarHBondContact O-OG1 2.73Å; Q154-T157 PolarHBondContact O-N 3.01Å; L155-T157 VanDerWaalsContact C-N 3.33Å; L155-T157 PolarHBondContact O-N 2.89Å; T157-G161 PolarHBondContact O-N 3.48Å; T157-G161 VanDerWaalsContact O-N 3.12Å
158Y98.3Very high98.2Very high62 Ų6263.5 Ų63.524%0.24332%0.322CS..Iπ-helixtrans-65.3-46.4176170.2-97.2000112.5Y98 Q154 L155 R156 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.88Å; Y98-Y158 HydrophobicContact CD2-CE1 3.88Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å; Q154-Y158 PolarHBondContact O-N 3.32Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 3.13Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.21Å; Y158-T162 HydrophobicContact CD2-CG2 4.06Å; Y158-T162 HydrophobicContact CE2-CG2 3.96Å; Y158-T162 PolarHBondContact O-N 3.3Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.2Å; Y158-C163 PolarHBondContact O-N 3.12Å
159L98.6Very high98.1Very high1 Ų164.9 Ų64.91%0.00531%0.309CS..Iπ-helixtrans-70.3-38.8-173.8-71170.3000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.23Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 4Å; L155-L159 WeakPolarHBondContact O-CB 3.18Å; L155-L159 WeakPolarHBondContact O-CG 3.3Å; L155-L159 PolarHBondContact O-N 3.17Å; R156-L159 PolarHBondContact O-N 3.42Å; R156-L159 VanDerWaalsContact O-N 3.15Å; L159-V164 WeakPolarHBondContact O-CG2 3.4Å
160E98.2Very high98Very high90 Ų9062.2 Ų62.242%0.42129%0.286SS..Iπ-helixtrans-78.6-30177.7-70.7179.4157.600112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.37Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L129-E160 HydrophobicContact CD1-CG 4.16Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.43Å; R156-E160 IonicContact CZ-OE1 3.68Å; R156-E160 IonicContact CZ-OE2 3.43Å; R156-E160 VanDerWaalsContact NE-CD 3.27Å; R156-E160 IonicContact NE-OE1 3.84Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 2.99Å; R156-E160 PolarHBondContact NE-OE2 2.87Å; R156-E160 IonicContact NH2-OE1 2.8Å; R156-E160 PolarHBondContact NH2-OE1 3.16Å; R156-E160 IonicContact NH2-OE2 3.02Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 3.3Å
161G98.2Very high97.9Very high23 Ų2355.9 Ų55.924%0.23726%0.264CS..Iπ-helixtrans-104.9-93.1-178.400000112.7T157 C163 V164 E165T157-G161 PolarHBondContact O-N 3.48Å; T157-G161 VanDerWaalsContact O-N 3.12Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.35Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.21Å; G161-E165 WeakPolarHBondContact O-CG 3.34Å; G161-E165 PolarHBondContact O-N 3.49Å
162T98.1Very high97.7Very high57 Ų5758.5 Ų58.535%0.3527%0.274SS..Iπ-helixtrans-52.7-41.6-168.8-55.90000113.5Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.06Å; Y158-T162 HydrophobicContact CE2-CG2 3.96Å; Y158-T162 PolarHBondContact O-N 3.3Å; T162-V164 PolarHBondContact O-N 3.21Å; T162-E165 PolarHBondContact O-N 3.01Å; T162-W166 VanDerWaalsContact CG2-CD1 3.45Å; T162-W166 PolarHBondContact O-N 2.83Å
163C98.5Very high97.4Very high0 Ų059 Ų590%028%0.276CS..Hα-helixtrans-60.4-47.9178.2-172.40000111.8M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 VanDerWaalsContact CE-O 3.22Å; M4-C163 WeakPolarHBondContact CE-O 3.37Å; M4-C163 WeakPolarHBondContact CE-SG 3.38Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.09Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 VanDerWaalsContact N-SG 3.35Å; C100-C163 WeakPolarHBondContact SG-CB 3.4Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.4Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.2Å; Y158-C163 PolarHBondContact O-N 3.12Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.35Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-W166 PolarHBondContact O-N 2.91Å; C163-L167 WeakPolarHBondContact O-CB 3.33Å; C163-L167 PolarHBondContact O-N 3.08Å
164V98.6Very high96.8Very high7 Ų754.5 Ų54.54%0.04226%0.257CS..Hα-helixtrans-65.4-42.7179.8173.40000110.9V102 G106 L108 L159 G161 T162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.38Å; V102-V164 HydrophobicContact CG1-CG1 4Å; V102-V164 HydrophobicContact CG1-CG2 3.94Å; G106-V164 WeakPolarHBondContact O-CG1 3.27Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å; L159-V164 WeakPolarHBondContact O-CG2 3.4Å; G161-V164 PolarHBondContact O-N 3.21Å; T162-V164 PolarHBondContact O-N 3.21Å; V164-L167 PolarHBondContact O-N 3.12Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 2.96Å
165E98.3Very high96.3Very high123 Ų12352.8 Ų52.858%0.57525%0.248SC*.Hα-helixtrans-60.6-48.1178-70.4173174.300112G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.34Å; G161-E165 PolarHBondContact O-N 3.49Å; T162-E165 PolarHBondContact O-N 3.01Å; E165-R168 PolarHBondContact O-N 3.49Å; E165-R169 PolarHBondContact O-N 3.36Å
166W98.1Very high94.7Very high50 Ų5057.1 Ų57.119%0.18927%0.267CS..Hα-helixtrans-66-42.6177.9-81.6107.7000112.3M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.42Å; Y58-W166 AromaticContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CZ2 4.47Å; Y58-W166 AromaticContact CE2-CZ3 3.74Å; Y58-W166 HydrophobicContact CE2-CZ3 3.74Å; T162-W166 VanDerWaalsContact CG2-CD1 3.45Å; T162-W166 PolarHBondContact O-N 2.83Å; C163-W166 PolarHBondContact O-N 2.91Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.82Å; W166-R169 PolarHBondContact O-N 2.85Å; W166-Y170 HydrophobicContact CB-CD2 4.49Å; W166-Y170 HydrophobicContact CB-CE2 3.93Å; W166-Y170 HydrophobicContact CD2-CE1 4.44Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE2 4.32Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.25Å; W166-Y170 WeakPolarHBondContact O-CD2 3.25Å; W166-Y170 PolarHBondContact O-N 3.29Å
167L98.3Very high92.8Very high0 Ų056.2 Ų56.20%026%0.264CS..Hα-helixtrans-58.5-44.7176.4175.253000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; M4-L167 HydrophobicContact CB-CB 4.09Å; 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 4.48Å; M4-L167 HydrophobicContact SD-CB 4.5Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.33Å; C163-L167 PolarHBondContact O-N 3.08Å; V164-L167 PolarHBondContact O-N 3.12Å; L167-R169 PolarHBondContact O-N 3.19Å; L167-Y170 PolarHBondContact O-N 3.18Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.26Å; L167-L171 PolarHBondContact O-N 3.36Å
168R97Very high90.8Very high117 Ų11759.4 Ų59.444%0.44227%0.265SS..Hα-helixtrans-60.2-45.6175.9-71.8173.6-176.2179.31.4112.1G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 2.89Å; G106-R168 PolarHBondContact O-NH2 3.06Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 2.96Å; E165-R168 PolarHBondContact O-N 3.49Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.82Å; R168-L171 PolarHBondContact O-N 3.06Å; R168-E172 PolarHBondContact O-N 2.62Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R96.3Very high88.1Confident119 Ų11960.9 Ų60.945%0.44928%0.283SS..Hα-helixtrans-59.1-47.5176.6178.5179.9172.8113.8-6.7111.5E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.62Å; E54-R169 IonicContact OE1-NE 3.57Å; E54-R169 PolarHBondContact OE1-NE 2.89Å; E54-R169 IonicContact OE1-NH2 3.56Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 3.48Å; E54-R169 IonicContact OE2-NE 2.84Å; E54-R169 IonicContact OE2-NH2 3.88Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E165-R169 PolarHBondContact O-N 3.36Å; W166-R169 PolarHBondContact O-N 2.85Å; L167-R169 PolarHBondContact O-N 3.19Å; R169-L171 PolarHBondContact O-N 3.23Å; R169-E172 PolarHBondContact O-N 2.86Å; R169-N173 PolarHBondContact O-N 3.03Å; R169-N173 PolarHBondContact O-OD1 2.71Å
170Y96.2Very high85.7Confident3 Ų365.3 Ų65.31%0.01231%0.314CS..Hα-helixtrans-64.9-38.8-179.4-62.3-27.5000112.9M4 V27 F32 W50 I51 Y58 W166 L167 E172 G174M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.44Å; F32-Y170 HydrophobicContact CE2-CD2 4.27Å; F32-Y170 AromaticContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CE2-CE2 3.69Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.31Å; F32-Y170 AromaticContact CZ-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CE2 3.8Å; W50-Y170 HydrophobicContact CE3-CD1 4.38Å; W50-Y170 HydrophobicContact CH2-CD2 4.39Å; W50-Y170 HydrophobicContact CH2-CG 4.04Å; W50-Y170 AromaticContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD2 4.25Å; W50-Y170 HydrophobicContact CZ3-CE1 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.55Å; W50-Y170 HydrophobicContact CZ3-CG 3.55Å; I51-Y170 HydrophobicContact CD1-CD1 3.8Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.38Å; Y58-Y170 PolarHBondContact OH-OH 3.01Å; W166-Y170 HydrophobicContact CB-CD2 4.49Å; W166-Y170 HydrophobicContact CB-CE2 3.93Å; W166-Y170 HydrophobicContact CD2-CE1 4.44Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE2 4.32Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.25Å; W166-Y170 WeakPolarHBondContact O-CD2 3.25Å; W166-Y170 PolarHBondContact O-N 3.29Å; L167-Y170 PolarHBondContact O-N 3.18Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 2.88Å; Y170-G174 PolarHBondContact O-N 3.1Å
171L95.4Very high83.2Confident22 Ų2265.1 Ų65.112%0.11533%0.328CS..Hα-helixtrans-62.5-39.3174.6-70.7168.2000111.7H2 V27 L167 R168 R169 K175H2-L171 HydrophobicContact CB-CD1 3.62Å; H2-L171 HydrophobicContact CB-CD2 4.1Å; H2-L171 HydrophobicContact CB-CG 4.44Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å; V27-L171 HydrophobicContact CG1-CD2 3.92Å; V27-L171 HydrophobicContact CG1-CG 4.45Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.26Å; L167-L171 PolarHBondContact O-N 3.36Å; R168-L171 PolarHBondContact O-N 3.06Å; R169-L171 PolarHBondContact O-N 3.23Å; L171-K175 WeakPolarHBondContact O-CG 3.33Å; L171-K175 PolarHBondContact O-N 3.33Å; L171-K175 VanDerWaalsContact O-N 3.15Å
172E94.5Very high80.5Confident85 Ų8574.1 Ų74.140%0.39736%0.355SS..Hα-helixtrans-69.6-48.8178-160.554.9-140.500111.7R168 R169 Y170 G174 K175 E176R168-E172 PolarHBondContact O-N 2.62Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 2.86Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 2.88Å; E172-G174 PolarHBondContact O-N 3.48Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.4Å; E172-K175 IonicContact OE2-NZ 2.74Å; E172-K175 PolarHBondContact OE2-NZ 3.28Å; E172-E176 PolarHBondContact O-N 2.86Å; E172-E176 VanDerWaalsContact O-N 3.16Å
173N91.7Very high77.7Confident16 Ų1677.1 Ų77.19%0.08637%0.373CS..Hα-helixtrans-53.9-39.8174.1-63.3-6000111.6W50 Q53 E54 R169 R177W50-N173 HydrophobicContact CB-CB 4.39Å; Q53-N173 PolarHBondContact NE2-ND2 3.46Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.13Å; Q53-N173 PolarHBondContact NE2-OD1 3.4Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.14Å; E54-N173 PolarHBondContact OE1-ND2 3.19Å; R169-N173 PolarHBondContact O-N 3.03Å; R169-N173 PolarHBondContact O-OD1 2.71Å; N173-R177 PolarHBondContact O-N 2.87Å
174G86.9Confident75.1Confident9 Ų982.2 Ų82.29%0.09341%0.406CS..Hα-helixtrans-73.1-20.8177.800000114.8Y170 E172 R178Y170-G174 PolarHBondContact O-N 3.1Å; E172-G174 PolarHBondContact O-N 3.48Å; G174-R178 WeakPolarHBondContact O-CG 3.47Å; G174-R178 PolarHBondContact O-NE 3.23Å; G174-R178 VanDerWaalsContact O-NE 3.08Å
175K84.9Confident72.7Confident96 Ų9689.6 Ų89.642%0.41744%0.44SS..Hα-helixtrans-78.7-46.6172.7-72.7172.5-157.31600111.3L171 E172 R177 R178 C179L171-K175 WeakPolarHBondContact O-CG 3.33Å; L171-K175 PolarHBondContact O-N 3.33Å; L171-K175 VanDerWaalsContact O-N 3.15Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.4Å; E172-K175 IonicContact OE2-NZ 2.74Å; E172-K175 PolarHBondContact OE2-NZ 3.28Å; K175-R177 PolarHBondContact O-N 3.08Å; K175-R178 PolarHBondContact O-N 3.16Å; K175-C179 PolarHBondContact O-N 2.91Å
176E65.7Low69.9Low113 Ų11395.2 Ų95.253%0.52846%0.456SS..Hα-helixtrans-55.5-41.4-179.1-69-178.4166.300111.6E172 C179 S180E172-E176 PolarHBondContact O-N 2.86Å; E172-E176 VanDerWaalsContact O-N 3.16Å; E176-C179 PolarHBondContact O-N 2.98Å; E176-S180 WeakPolarHBondContact O-CB 3.43Å; E176-S180 PolarHBondContact O-N 3.47Å
177R59.3Low67.5Low88 Ų88100.4 Ų100.433%0.33248%0.482SS..Hα-helixtrans-71-33.1176.6-67.3-157.9-177.3-162.510.6114.2P49 N173 K175 C179 S180 A181P49-R177 VanDerWaalsContact C-CZ 3.41Å; P49-R177 VanDerWaalsContact CB-NH1 3.28Å; P49-R177 PolarHBondContact O-NH1 2.94Å; P49-R177 PolarHBondContact O-NH2 3.01Å; N173-R177 PolarHBondContact O-N 2.87Å; K175-R177 PolarHBondContact O-N 3.08Å; R177-C179 VanDerWaalsContact C-N 3.34Å; R177-S180 PolarHBondContact O-N 3.48Å; R177-A181 PolarHBondContact O-N 3.36Å
178R56.3Low64.7Low167 Ų167112.9 Ų112.963%0.6354%0.543SS*.Hα-helixtrans-68.6-33.4172.5-78.7-176.1-76.4-177.7-3.7112.2G174 K175G174-R178 WeakPolarHBondContact O-CG 3.47Å; G174-R178 PolarHBondContact O-NE 3.23Å; G174-R178 VanDerWaalsContact O-NE 3.08Å; K175-R178 PolarHBondContact O-N 3.16Å
179C41.3Very low63.1Low92 Ų92112.7 Ų112.762%0.62255%0.549SS*.Hα-helixtrans-73-38.2174.8-71.30000112.2K175 E176 R177 A181 R182K175-C179 PolarHBondContact O-N 2.91Å; E176-C179 PolarHBondContact O-N 2.98Å; R177-C179 VanDerWaalsContact C-N 3.34Å; C179-A181 VanDerWaalsContact C-N 3.35Å; C179-A181 PolarHBondContact O-N 3.04Å; C179-R182 PolarHBondContact O-N 2.89Å
180S48.8Very low61.3Low94 Ų94112.3 Ų112.366%0.65755%0.554SS**Hα-helixtrans-61-39.1173.9165.10000113E176 R177 R182E176-S180 WeakPolarHBondContact O-CB 3.43Å; E176-S180 PolarHBondContact O-N 3.47Å; R177-S180 PolarHBondContact O-N 3.48Å; S180-R182 PolarHBondContact O-N 2.82Å
181A45.6Very low59.4Low86 Ų86118.4 Ų118.471%0.71158%0.584SS**THydrogen-bonded Turntrans-74-5.9178.600000114.7R177 C179R177-A181 PolarHBondContact O-N 3.36Å; C179-A181 VanDerWaalsContact C-N 3.35Å; C179-A181 PolarHBondContact O-N 3.04Å
182R40.6Very low57.3Low213 Ų213124.1 Ų124.180%0.80461%0.611SS**THydrogen-bonded Turntrans-95.512.7-172.1-108.4-177.6170.1-166.7-2.9115.1C179 S180 P184C179-R182 PolarHBondContact O-N 2.89Å; S180-R182 PolarHBondContact O-N 2.82Å; R182-P184 WeakPolarHBondContact O-CD 3.35Å
183T38.9Very low55Low120 Ų120126.5 Ų126.574%0.73663%0.625SS**  trans-82106172.8-40.30000109.3Q185T183-Q185 PolarHBondContact O-N 3.35Å
184P44.7Very low52.5Low106 Ų106133.9 Ų133.969%0.68866%0.661SS**  trans-77.8122.2174.21.718.6000107.4R182 R186R182-P184 WeakPolarHBondContact O-CD 3.35Å; P184-R186 PolarHBondContact O-N 3.04Å
185Q47.1Very low50.1Low163 Ų163142.8 Ų142.876%0.76270%0.701SS**  trans-61.4106.9160.7-92.2174.1-26.200107.6T183 H187T183-Q185 PolarHBondContact O-N 3.35Å; Q185-H187 PolarHBondContact O-N 3.29Å
186R40.3Very low47.4Very low241 Ų241146.4 Ų146.491%0.90972%0.723SS**  trans-72.8105.8161-70.9-174.2178.4-147.50.4106.3P184P184-R186 PolarHBondContact O-N 3.04Å
187H47.2Very low45.8Very low158 Ų158149.2 Ų149.273%0.73174%0.739SS**  trans-80131.5162.5-68.9-44.1000108.5Q185Q185-H187 PolarHBondContact O-N 3.29Å
188M40.2Very low44.6Very low262 Ų262154.7 Ų154.7100%1.29178%0.776SS**  trans-84.70179.1-161.2177.4-160.700110.1

Retrieved 188 of 188 residues in 202.1 ms (Link to these results)

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