A0A068B439_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B439, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.2Very high98.2Very high97 Ų9736 Ų3668%0.67819%0.194SC*.  01490-54.40000107.8V102S1-V102 CarbonylContact C-O 3.6Å; S1-V102 WeakPolarHBondContact CA-O 3.38Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å
2H97.8Very high98.2Very high48 Ų4834.5 Ų34.522%0.22219%0.188CC..EExtended strand (participates in β ladder)trans-138163.5-178.3-66.5-77.7000110.2D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 3.99Å; H2-D28 IonicContact CG-OD2 3.61Å; H2-D28 IonicContact ND1-OD1 3.86Å; H2-D28 IonicContact ND1-OD2 3.58Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.03Å; H2-V102 PolarHBondContact N-O 3.27Å; H2-V102 PolarHBondContact O-N 2.8Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; H2-L171 HydrophobicContact CB-CD1 3.63Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.39Å
3S98.4Very high98Very high13 Ų1336.9 Ų36.99%0.09119%0.193CC..EExtended strand (participates in β ladder)trans-138.5148.9178.858.60000111.9R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.65Å; S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; S3-D28 PolarHBondContact N-OD1 3.21Å; S3-D28 PolarHBondContact O-N 3.06Å; S3-D28 PolarHBondContact OG-OD1 2.9Å; S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.41Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å
4M98.8Very high97.6Very high1 Ų138.1 Ų38.11%0.00520%0.204CC..EExtended strand (participates in β ladder)trans-121.7127.3167-173.5170.359.700108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.24Å; M4-Y6 HydrophobicContact CG-CE2 4.15Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.33Å; M4-V27 HydrophobicContact CG-CG2 4.44Å; M4-F32 HydrophobicContact SD-CZ 4.43Å; M4-G99 CarbonylContact O-C 3.5Å; M4-G99 WeakPolarHBondContact O-CA 3.11Å; M4-C100 PolarHBondContact N-O 3.04Å; M4-C100 PolarHBondContact O-N 3.09Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.47Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å
5R98.7Very high97.3Very high64 Ų6441.6 Ų41.624%0.24225%0.252CS..EExtended strand (participates in β ladder)trans-134135.1-179.8-64.6-171.9-177.688.68.9111.6S3 F7 G25 Y26 M97 Y98 D101S3-R5 PolarHBondContact OG-NH1 2.65Å; R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.69Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.31Å; R5-Y26 PolarHBondContact N-O 3.49Å; R5-Y26 PolarHBondContact O-N 3.45Å; R5-M97 HydrophobicContact CB-SD 4.43Å; R5-M97 HydrophobicContact CG-SD 4.14Å; R5-Y98 WeakPolarHBondContact CA-O 3.22Å; R5-D101 IonicContact CZ-OD1 3.46Å; R5-D101 IonicContact NH2-OD1 3.69Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 2.81Å
6Y98.8Very high97Very high8 Ų852.4 Ų52.43%0.03129%0.287CS..EExtended strand (participates in β ladder)trans-110137.1168.2-69.8-86.1000109.9M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.24Å; M4-Y6 HydrophobicContact CG-CE2 4.15Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.19Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.32Å; Y6-V33 HydrophobicContact CE1-CG2 3.9Å; Y6-M97 WeakPolarHBondContact O-CA 3.19Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.5Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.74Å; Y6-Y98 HydrophobicContact CD2-CE2 3.74Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.37Å; Y6-Y98 HydrophobicContact CG-CE2 4.16Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 3.24Å; Y6-Y98 PolarHBondContact O-N 2.9Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å
7F98.9Very high96.7Very high78 Ų7852.9 Ų52.934%0.34231%0.307SS..EExtended strand (participates in β ladder)trans-118.4120.4176.7-59.5-95.4000108.8R5 T23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.69Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; F7-T23 VanDerWaalsContact O-CA 3.29Å; F7-T23 WeakPolarHBondContact O-CA 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.31Å; F7-V24 PolarHBondContact O-N 2.83Å; F7-Y26 AromaticContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CE2 4.32Å; F7-Y26 AromaticContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CE2 4.44Å; F7-S96 WeakPolarHBondContact CA-O 3.4Å; F7-M97 HydrophobicContact CD1-CB 3.98Å; F7-M97 HydrophobicContact CD1-CG 3.73Å; F7-M97 HydrophobicContact CE1-CB 4.01Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 3.86Å
8H98.8Very high96.6Very high6 Ų655.1 Ų55.13%0.02831%0.314CS..EExtended strand (participates in β ladder)trans-105.1139.7174.8-65.1178.5000109F21 I22 T23 Y73 Q95 S96 Y98H8-F21 HydrophobicContact CB-CE2 3.91Å; H8-F21 HydrophobicContact CB-CZ 4.12Å; H8-F21 AromaticContact CG-CZ 3.82Å; H8-F21 AromaticContact ND1-CZ 3.9Å; H8-I22 WeakPolarHBondContact CA-O 3.34Å; H8-T23 WeakPolarHBondContact CD2-CB 3.05Å; H8-T23 PolarHBondContact CD2-OG1 3.37Å; H8-T23 PolarHBondContact NE2-OG1 3.45Å; H8-Y73 HydrophobicContact CB-CE1 3.99Å; H8-Y73 HydrophobicContact CB-CE2 4.38Å; H8-Y73 AromaticContact ND1-CE2 3.78Å; H8-Y73 AromaticContact ND1-CZ 3.79Å; H8-Y73 PolarHBondContact ND1-OH 2.99Å; H8-Q95 CarbonylContact O-C 3.55Å; H8-Q95 VanDerWaalsContact O-CA 3.24Å; H8-Q95 WeakPolarHBondContact O-CA 3.24Å; H8-S96 WeakPolarHBondContact CB-OG 3.16Å; H8-S96 PolarHBondContact N-O 2.84Å; H8-S96 PolarHBondContact O-N 2.82Å; H8-Y98 AromaticContact CE1-CE1 3.46Å; H8-Y98 VanDerWaalsContact CE1-CE1 3.46Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.37Å; H8-Y98 AromaticContact ND1-CE1 3.96Å; H8-Y98 AromaticContact NE2-CE1 3.64Å
9T98.8Very high96.6Very high36 Ų3653.2 Ų53.222%0.22130%0.304CS..EExtended strand (participates in β ladder)trans-138.9123.9173.6-61.90000108.4V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.94Å; T9-F21 WeakPolarHBondContact O-CA 3.18Å; T9-I22 PolarHBondContact N-O 3.2Å; T9-I22 PolarHBondContact O-N 2.82Å; T9-T93 HydrophobicContact CG2-CG2 4.09Å; T9-Q95 HydrophobicContact CG2-CG 4.04Å
10S98.7Very high96.7Very high1 Ų154.8 Ų54.81%0.00731%0.305CS..EExtended strand (participates in β ladder)trans-120.5126.7171.7-164.60000110.4R20 L77 T93 L94S10-R20 CarbonylContact C-O 3.49Å; S10-R20 WeakPolarHBondContact CA-O 3.4Å; S10-L77 WeakPolarHBondContact OG-CD1 3.38Å; S10-T93 CarbonylContact O-C 3.54Å; S10-T93 WeakPolarHBondContact O-CA 3.39Å; S10-L94 PolarHBondContact N-O 2.8Å; S10-L94 PolarHBondContact O-N 2.81Å
11V98.5Very high96.8Very high44 Ų4452.2 Ų52.227%0.26729%0.29SS..EExtended strand (participates in β ladder)trans-120.4116.2-177-172.50000109T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.94Å; V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.5Å; V11-R20 PolarHBondContact N-O 3.09Å; V11-R20 PolarHBondContact O-N 3.48Å; V11-H92 WeakPolarHBondContact CA-O 3.31Å; V11-T93 HydrophobicContact CG2-CG2 4.15Å
12S97.9Very high97Very high18 Ų1849.3 Ų49.313%0.12627%0.267CS..  trans-71.5143.7173.173.30000110.7S91 H92S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 3.16Å; S12-H92 PolarHBondContact N-O 2.92Å; S12-H92 PolarHBondContact OG-N 3.12Å; S12-H92 PolarHBondContact OG-O 3.07Å
13R96.1Very high97.1Very high66 Ų6647 Ų4725%0.24926%0.257CS..  trans-135.574-174.9-57.8175.4-69.5-170.2-8.5110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.27Å; R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.93Å; R13-E18 PolarHBondContact NE-O 3.01Å; R13-E18 PolarHBondContact NH2-O 3.4Å; R13-D38 IonicContact CZ-OD1 3.59Å; R13-D38 IonicContact CZ-OD2 3.67Å; R13-D38 IonicContact NH1-OD1 3.49Å; R13-D38 PolarHBondContact NH1-OD1 2.9Å; R13-D38 IonicContact NH1-OD2 3.81Å; R13-D38 PolarHBondContact NH1-OD2 2.92Å; R13-D38 IonicContact NH2-OD1 3.98Å; R13-D38 PolarHBondContact NH2-OD1 3.24Å; R13-D38 IonicContact NH2-OD2 2.78Å
14P92.7Very high97.1Very high54 Ų5447.6 Ų47.635%0.35126%0.259SS..THydrogen-bonded Turntrans-50.6130.6-178.7-2634.3000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.27Å; P14-E88 WeakPolarHBondContact CB-O 3.4Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.22Å; P14-G90 WeakPolarHBondContact CG-O 3.41Å
15G92.1Very high97.1Very high90 Ų9047.5 Ų47.593%0.92826%0.259SS*.THydrogen-bonded Turntrans73.62.6-177.700000115.9R13R13-G15 PolarHBondContact O-N 3.27Å
16R92.8Very high97.1Very high214 Ų21448 Ų4881%0.80826%0.261SS*.SBendtrans-126.823.8179.7-57.1-174.9-179.6-1750.5113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.93Å; P14-R16 PolarHBondContact O-N 3.27Å
17G91.9Very high97.1Very high61 Ų6147.6 Ų47.663%0.62926%0.26SS*.  trans95-159.4178.100000114
18E95.1Very high97Very high93 Ų9345.6 Ų45.644%0.43525%0.252SS..SBendtrans-71.9159-177.4-69.6-73.2-162.100112.3R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.01Å; R13-E18 PolarHBondContact NH2-O 3.4Å; E18-R20 PolarHBondContact O-N 2.76Å; E18-R74 IonicContact OE1-CZ 3.76Å; E18-R74 IonicContact OE1-NH1 3.54Å; E18-R74 PolarHBondContact OE1-NH1 2.72Å; E18-R74 WeakPolarHBondContact OE2-CD 3.38Å; E18-R78 IonicContact OE1-NH2 3.4Å; E18-R78 IonicContact OE2-NH2 3.45Å
19P97.2Very high96.9Very high18 Ų1852.7 Ų52.712%0.11729%0.291CS..PPolyproline II helixtrans-54.5137.3174.3-25.835000112.2V11 R74 L77V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.5Å; P19-R74 HydrophobicContact CG-CB 4.35Å; P19-R74 HydrophobicContact CG-CG 4.1Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.84Å
20R98.4Very high96.8Very high86 Ų8653.6 Ų53.633%0.32530%0.296SS..EExtended strand (participates in β ladder)trans-76.2132.2171-171.8176.7-176.8178.6-2108.4S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.49Å; S10-R20 WeakPolarHBondContact CA-O 3.4Å; V11-R20 PolarHBondContact N-O 3.09Å; V11-R20 PolarHBondContact O-N 3.48Å; E18-R20 PolarHBondContact O-N 2.76Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; R20-D36 IonicContact CZ-OD1 3.77Å; R20-D36 IonicContact CZ-OD2 3.65Å; R20-D36 IonicContact NE-OD1 2.81Å; R20-D36 PolarHBondContact NE-OD1 3.2Å; R20-D36 IonicContact NE-OD2 3.49Å; R20-D36 IonicContact NH2-OD1 3.11Å; R20-D36 PolarHBondContact NH2-OD1 2.71Å; R20-D36 IonicContact NH2-OD2 3.83Å; R20-D36 PolarHBondContact NH2-OD2 2.75Å; R20-D38 WeakPolarHBondContact CD-OD2 3.07Å; R20-D38 HydrophobicContact CG-CB 4.39Å; R20-D38 IonicContact CZ-OD2 2.75Å; R20-D38 IonicContact NE-OD2 2.75Å; R20-D38 PolarHBondContact NE-OD2 2.82Å
21F98.8Very high96.8Very high0 Ų056 Ų560%031%0.309CS..EExtended strand (participates in β ladder)trans-115.1129.8172.5179.9-99.3000110.5H8 T9 T23 F35 S37 N69 T70 Y73H8-F21 HydrophobicContact CB-CE2 3.91Å; H8-F21 HydrophobicContact CB-CZ 4.12Å; H8-F21 AromaticContact CG-CZ 3.82Å; H8-F21 AromaticContact ND1-CZ 3.9Å; T9-F21 WeakPolarHBondContact O-CA 3.18Å; F21-T23 HydrophobicContact CE1-CG2 3.78Å; F21-T23 HydrophobicContact CZ-CG2 4.34Å; F21-F35 HydrophobicContact CD1-CD1 4.02Å; F21-F35 AromaticContact CD1-CE1 4Å; F21-F35 HydrophobicContact CD1-CE1 4Å; F21-F35 HydrophobicContact CE1-CD1 4.35Å; F21-S37 PolarHBondContact N-OG 3.09Å; F21-S37 PolarHBondContact O-N 3.33Å; F21-S37 PolarHBondContact O-OG 3.02Å; F21-N69 HydrophobicContact CE1-CB 3.95Å; F21-N69 HydrophobicContact CE2-CB 4.26Å; F21-N69 HydrophobicContact CZ-CB 3.62Å; F21-T70 HydrophobicContact CB-CG2 3.92Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.16Å; F21-Y73 HydrophobicContact CD2-CD1 4.35Å; F21-Y73 HydrophobicContact CD2-CD2 4.25Å; F21-Y73 AromaticContact CD2-CG 3.93Å; F21-Y73 HydrophobicContact CD2-CG 3.93Å; F21-Y73 HydrophobicContact CE2-CD1 4.11Å; F21-Y73 AromaticContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CE1 4.4Å; F21-Y73 AromaticContact CE2-CE2 3.98Å; F21-Y73 HydrophobicContact CE2-CE2 3.98Å; F21-Y73 AromaticContact CE2-CG 3.73Å; F21-Y73 HydrophobicContact CE2-CG 3.73Å; F21-Y73 HydrophobicContact CZ-CD2 4.49Å
22I98.8Very high96.8Very high37 Ų3754 Ų5419%0.1930%0.296CS..EExtended strand (participates in β ladder)trans-126.5134.9174.6-59.3171.1000107.7H8 T9 R20 V24 F35H8-I22 WeakPolarHBondContact CA-O 3.34Å; T9-I22 PolarHBondContact N-O 3.2Å; T9-I22 PolarHBondContact O-N 2.82Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å
23T98.8Very high96.8Very high0 Ų053.1 Ų53.10%029%0.29CS..EExtended strand (participates in β ladder)trans-126.6136.1166.2170.80000110.1F7 H8 F21 R34 F35F7-T23 VanDerWaalsContact O-CA 3.29Å; F7-T23 WeakPolarHBondContact O-CA 3.38Å; H8-T23 WeakPolarHBondContact CD2-CB 3.05Å; H8-T23 PolarHBondContact CD2-OG1 3.37Å; H8-T23 PolarHBondContact NE2-OG1 3.45Å; F21-T23 HydrophobicContact CE1-CG2 3.78Å; F21-T23 HydrophobicContact CZ-CG2 4.34Å; T23-R34 CarbonylContact O-C 3.6Å; T23-R34 WeakPolarHBondContact O-CA 3.27Å; T23-F35 HydrophobicContact CG2-CB 3.6Å; T23-F35 HydrophobicContact CG2-CD1 4.28Å; T23-F35 HydrophobicContact CG2-CG 4.27Å; T23-F35 PolarHBondContact N-O 2.92Å; T23-F35 VanDerWaalsContact N-O 3.09Å; T23-F35 PolarHBondContact O-N 2.93Å
24V98.9Very high97Very high24 Ų2453.1 Ų53.115%0.14529%0.29CS..EExtended strand (participates in β ladder)trans-128.3143.9173.2-68.10000109.8Y6 F7 I22 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.19Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.31Å; F7-V24 PolarHBondContact O-N 2.83Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; V24-Y26 HydrophobicContact CB-CE2 4.27Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.91Å; V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 4.01Å; V24-V33 WeakPolarHBondContact CA-O 3.14Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.07Å
25G98.8Very high97.3Very high0 Ų050.7 Ų50.70%027%0.274CS..EExtended strand (participates in β ladder)trans-118.3137.3177.500000111R5 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.31Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.29Å; G25-V33 PolarHBondContact N-O 3.14Å; G25-V33 PolarHBondContact O-N 3.28Å
26Y98.8Very high97.6Very high74 Ų7447.4 Ų47.429%0.2924%0.236SC..EExtended strand (participates in β ladder)trans-121.3139.2177.1-76-99.5000110.4M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.33Å; R5-Y26 PolarHBondContact N-O 3.49Å; R5-Y26 PolarHBondContact O-N 3.45Å; F7-Y26 AromaticContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CE2 4.32Å; F7-Y26 AromaticContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CE2 4.44Å; V24-Y26 HydrophobicContact CB-CE2 4.27Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.91Å; Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.34Å; Y26-L31 HydrophobicContact CD1-CB 4.21Å; Y26-L31 HydrophobicContact CD2-CD1 4.2Å; Y26-L31 HydrophobicContact CE1-CB 3.68Å; Y26-L31 HydrophobicContact CE1-CD1 4.46Å; Y26-L31 HydrophobicContact CE2-CB 4.43Å; Y26-L31 HydrophobicContact CE2-CD1 3.66Å
27V98.6Very high97.8Very high0 Ų038.6 Ų38.60%021%0.206CC..EExtended strand (participates in β ladder)trans-109.4118.8157.4175.40000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; M4-V27 HydrophobicContact CG-CG2 4.44Å; V27-D29 PolarHBondContact O-N 3.15Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.22Å; V27-T30 PolarHBondContact O-N 2.94Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; V27-W50 HydrophobicContact CB-CH2 4.34Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; V27-L171 HydrophobicContact CG1-CG 4.49Å; V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.88Å; V27-L178 HydrophobicContact CG1-CD2 4.38Å
28D96.9Very high98.1Very high35 Ų3539.1 Ų39.119%0.18720%0.195CC..THydrogen-bonded Turntrans49.3-122.8-164.3-56.3-40.8000110.5H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 3.99Å; H2-D28 IonicContact CG-OD2 3.61Å; H2-D28 IonicContact ND1-OD1 3.86Å; H2-D28 IonicContact ND1-OD2 3.58Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; S3-D28 PolarHBondContact N-OD1 3.21Å; S3-D28 PolarHBondContact O-N 3.06Å; S3-D28 PolarHBondContact OG-OD1 2.9Å
29D95.9Very high98.2Very high155 Ų15536.6 Ų36.683%0.82919%0.19SC*.THydrogen-bonded Turntrans-95.28.3178.1-60.4-52.2000113.1V27V27-D29 PolarHBondContact O-N 3.15Å
30T97.8Very high98.2Very high55 Ų5543.3 Ų43.334%0.33723%0.231SC..EExtended strand (participates in β ladder)trans-99.4113.8-177-58.90000111.6Y26 V27 F32 A48 L178Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.34Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.22Å; V27-T30 PolarHBondContact O-N 2.94Å; T30-F32 PolarHBondContact O-N 2.77Å; T30-A48 HydrophobicContact CG2-CB 4.39Å; T30-L178 HydrophobicContact CG2-CD2 4.12Å
31L98.3Very high98.1Very high53 Ų5343.2 Ų43.228%0.27724%0.244SC..EExtended strand (participates in β ladder)trans-64.8121170.6177.570.2000109.7V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 4.01Å; Y26-L31 HydrophobicContact CD1-CB 4.21Å; Y26-L31 HydrophobicContact CD2-CD1 4.2Å; Y26-L31 HydrophobicContact CE1-CB 3.68Å; Y26-L31 HydrophobicContact CE1-CD1 4.46Å; Y26-L31 HydrophobicContact CE2-CB 4.43Å; Y26-L31 HydrophobicContact CE2-CD1 3.66Å; L31-R47 HydrophobicContact CD2-CB 4.08Å; L31-R47 HydrophobicContact CD2-CG 4.08Å; L31-R47 HydrophobicContact CG-CB 3.86Å; L31-R47 HydrophobicContact CG-CG 4.17Å; L31-R47 CarbonylContact O-C 3.57Å
32F98.5Very high98Very high0 Ų045 Ų450%026%0.255CS..EExtended strand (participates in β ladder)trans-118.6-22.6-177.679.2-83.8000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.43Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.32Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.29Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; T30-F32 PolarHBondContact O-N 2.77Å; F32-R47 PolarHBondContact O-N 2.78Å; F32-A48 HydrophobicContact CB-CB 4.12Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.13Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.6Å; F32-W50 HydrophobicContact CD2-CH2 3.6Å; F32-W50 AromaticContact CD2-CZ3 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 3.97Å; F32-W50 HydrophobicContact CE2-CH2 4.48Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 AromaticContact CG-CZ2 4Å; F32-W50 HydrophobicContact CG-CZ2 4Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; F32-I51 HydrophobicContact CD2-CB 4.33Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.15Å; F32-I51 WeakPolarHBondContact O-CG2 3.35Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.71Å; F32-Y170 HydrophobicContact CE2-CE2 3.71Å; F32-Y170 AromaticContact CE2-CZ 3.93Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å
33V98.7Very high98Very high0 Ų050.4 Ų50.40%027%0.273CS..EExtended strand (participates in β ladder)trans-142.8150.5176.4-74.10000112.7Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.9Å; V24-V33 WeakPolarHBondContact CA-O 3.14Å; G25-V33 PolarHBondContact N-O 3.14Å; G25-V33 PolarHBondContact O-N 3.28Å; V33-K44 HydrophobicContact CB-CD 4.3Å; V33-K44 HydrophobicContact CB-CG 4.27Å; V33-K44 HydrophobicContact CG1-CG 4.38Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.24Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 3.98Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å
34R98.8Very high98Very high67 Ų6750.8 Ų50.825%0.25328%0.275SS..EExtended strand (participates in β ladder)trans-140.7146.8173.9178.8178.6174.5894.9111.1T23 V24 D36 E45 R47T23-R34 CarbonylContact O-C 3.6Å; T23-R34 WeakPolarHBondContact O-CA 3.27Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.07Å; R34-D36 IonicContact CZ-OD2 2.74Å; R34-D36 IonicContact NH2-OD2 3.28Å; R34-D36 PolarHBondContact NH2-OD2 2.75Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 3.1Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.9Very high98Very high2 Ų252.2 Ų52.21%0.00928%0.28CS..EExtended strand (participates in β ladder)trans-134.8145.7162.4170-79.7000109F21 I22 T23 P42 R43 K44 S66 K67F21-F35 HydrophobicContact CD1-CD1 4.02Å; F21-F35 AromaticContact CD1-CE1 4Å; F21-F35 HydrophobicContact CD1-CE1 4Å; F21-F35 HydrophobicContact CE1-CD1 4.35Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å; T23-F35 HydrophobicContact CG2-CB 3.6Å; T23-F35 HydrophobicContact CG2-CD1 4.28Å; T23-F35 HydrophobicContact CG2-CG 4.27Å; T23-F35 PolarHBondContact N-O 2.92Å; T23-F35 VanDerWaalsContact N-O 3.09Å; T23-F35 PolarHBondContact O-N 2.93Å; F35-P42 HydrophobicContact CE2-CB 3.75Å; F35-P42 HydrophobicContact CZ-CB 3.7Å; F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; F35-K44 HydrophobicContact CB-CD 3.99Å; F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.26Å
36D98.8Very high98Very high22 Ų2254.5 Ų54.512%0.11830%0.295CS..EExtended strand (participates in β ladder)trans-138.7120.3177.9-161.4-29000109.6R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.77Å; R20-D36 IonicContact CZ-OD2 3.65Å; R20-D36 IonicContact NE-OD1 2.81Å; R20-D36 PolarHBondContact NE-OD1 3.2Å; R20-D36 IonicContact NE-OD2 3.49Å; R20-D36 IonicContact NH2-OD1 3.11Å; R20-D36 PolarHBondContact NH2-OD1 2.71Å; R20-D36 IonicContact NH2-OD2 3.83Å; R20-D36 PolarHBondContact NH2-OD2 2.75Å; R34-D36 IonicContact CZ-OD2 2.74Å; R34-D36 IonicContact NH2-OD2 3.28Å; R34-D36 PolarHBondContact NH2-OD2 2.75Å; D36-D38 PolarHBondContact O-N 2.81Å; D36-D38 PolarHBondContact OD1-N 3.04Å; D36-A39 WeakPolarHBondContact O-CB 3.31Å; D36-A39 PolarHBondContact O-N 3.27Å
37S98.4Very high97.9Very high28 Ų2856.8 Ų56.820%0.19630%0.303CS..THydrogen-bonded Turntrans-66.9-21-178.368.50000113.4F21 A39F21-S37 PolarHBondContact N-OG 3.09Å; F21-S37 PolarHBondContact O-N 3.33Å; F21-S37 PolarHBondContact O-OG 3.02Å; S37-A39 VanDerWaalsContact C-N 3.35Å
38D97.6Very high97.9Very high73 Ų7357 Ų5739%0.3931%0.305SS..THydrogen-bonded Turntrans-87.5-3.6-179.8-78.64.8000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.59Å; R13-D38 IonicContact CZ-OD2 3.67Å; R13-D38 IonicContact NH1-OD1 3.49Å; R13-D38 PolarHBondContact NH1-OD1 2.9Å; R13-D38 IonicContact NH1-OD2 3.81Å; R13-D38 PolarHBondContact NH1-OD2 2.92Å; R13-D38 IonicContact NH2-OD1 3.98Å; R13-D38 PolarHBondContact NH2-OD1 3.24Å; R13-D38 IonicContact NH2-OD2 2.78Å; R20-D38 WeakPolarHBondContact CD-OD2 3.07Å; R20-D38 HydrophobicContact CG-CB 4.39Å; R20-D38 IonicContact CZ-OD2 2.75Å; R20-D38 IonicContact NE-OD2 2.75Å; R20-D38 PolarHBondContact NE-OD2 2.82Å; D36-D38 PolarHBondContact O-N 2.81Å; D36-D38 PolarHBondContact OD1-N 3.04Å
39A97.3Very high97.8Very high40 Ų4060.4 Ų60.433%0.33133%0.329SS..SBendtrans-63.2149.1175.700000110.9D36 S37 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.31Å; D36-A39 PolarHBondContact O-N 3.27Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 PolarHBondContact O-N 2.93Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.32Å
40T96.3Very high97.8Very high158 Ų15853.8 Ų53.897%0.96929%0.292SS*.SBendtrans-56.9-33.3177.1-47.70000112.4
41S96.7Very high97.8Very high85 Ų8551.1 Ų51.159%0.59428%0.276SS*.SBendtrans-132.787.7172.8-169.80000109A39 R43A39-S41 PolarHBondContact O-N 2.93Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.13Å
42P97.6Very high97.7Very high38 Ų3854.7 Ų54.725%0.24729%0.291CS..  trans-64.5114.1-175.4-23.535000112.1F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.75Å; F35-P42 HydrophobicContact CZ-CB 3.7Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.32Å; P42-K67 WeakPolarHBondContact O-CE 3.47Å
43R98.3Very high97.6Very high150 Ų15060.4 Ų60.457%0.56632%0.318SS*.  trans-144159.2176.964.6-178.1178.71750.5111F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.13Å; R43-E45 HydrophobicContact CG-CG 3.89Å; R43-E45 IonicContact NE-OE1 3.58Å; R43-T63 HydrophobicContact CB-CG2 4.18Å
44K98.6Very high97.5Very high8 Ų861 Ų614%0.03532%0.321CS..  trans-73.4128169.3-16379152.7-175.60107.5V33 F35 W59 E62 T63V33-K44 HydrophobicContact CB-CD 4.3Å; V33-K44 HydrophobicContact CB-CG 4.27Å; V33-K44 HydrophobicContact CG1-CG 4.38Å; F35-K44 HydrophobicContact CB-CD 3.99Å; K44-W59 HydrophobicContact CB-CE3 4.24Å; K44-W59 HydrophobicContact CB-CZ3 4.5Å; K44-W59 HydrophobicContact CG-CE3 4.33Å; K44-W59 HydrophobicContact CG-CZ3 4.16Å; K44-E62 HydrophobicContact CB-CB 3.91Å; K44-E62 HydrophobicContact CD-CB 4.42Å; K44-E62 HydrophobicContact CG-CB 3.82Å; K44-T63 PolarHBondContact N-OG1 3.28Å
45E98.4Very high97.4Very high53 Ų5359.2 Ų59.225%0.24832%0.324CS..EExtended strand (participates in β ladder)trans-119.5139.4-173.6-62.7-17814600110.7V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.24Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 3.1Å; R43-E45 HydrophobicContact CG-CG 3.89Å; R43-E45 IonicContact NE-OE1 3.58Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 3.34Å
46P98.3Very high97.4Very high48 Ų4863.1 Ų63.131%0.31235%0.349SS..EExtended strand (participates in β ladder)trans-66.3146.1171.929.2-34.5000110.8I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.57Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å
47R98.3Very high97.3Very high122 Ų12268.9 Ų68.946%0.4638%0.375SS..  trans-131.11.2175.1-61-64.8171.2172.5-3.3113.1L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 4.08Å; L31-R47 HydrophobicContact CD2-CG 4.08Å; L31-R47 HydrophobicContact CG-CB 3.86Å; L31-R47 HydrophobicContact CG-CG 4.17Å; L31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 2.78Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 3.34Å
48A96.8Very high97.3Very high6 Ų668.3 Ų68.35%0.0537%0.369CS..SBendtrans-137.6145.6171.800000110.1T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.39Å; F32-A48 HydrophobicContact CB-CB 4.12Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 2.87Å; A48-I51 WeakPolarHBondContact O-CG2 3.08Å; A48-I51 PolarHBondContact O-N 3.39Å
49P96.5Very high97.4Very high106 Ų10666.7 Ų66.769%0.68836%0.357SS*.G310 helixtrans-60-37.4-176-26.134.8000113.9I51 E52P49-I51 PolarHBondContact O-N 3.38Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.47Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W96.1Very high97.4Very high15 Ų1570.2 Ų70.26%0.05737%0.371CS..G310 helixtrans-69.5-14-175.554.7-106.3000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.34Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.13Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.6Å; F32-W50 HydrophobicContact CD2-CH2 3.6Å; F32-W50 AromaticContact CD2-CZ3 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 3.97Å; F32-W50 HydrophobicContact CE2-CH2 4.48Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 AromaticContact CG-CZ2 4Å; F32-W50 HydrophobicContact CG-CZ2 4Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 2.87Å; W50-Q53 WeakPolarHBondContact O-CG 3.41Å; W50-Y170 HydrophobicContact CH2-CG 4.19Å; W50-Y170 AromaticContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD2 4.49Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.45Å; W50-L178 HydrophobicContact CD2-CD1 4.45Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å
51I97.6Very high97.5Very high0 Ų068.6 Ų68.60%035%0.347CS..G310 helixtrans-87.9-18.6174.2-165.471.2000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.33Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.15Å; F32-I51 WeakPolarHBondContact O-CG2 3.35Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.57Å; A48-I51 WeakPolarHBondContact O-CG2 3.08Å; A48-I51 PolarHBondContact O-N 3.39Å; P49-I51 PolarHBondContact O-N 3.38Å; I51-Q53 PolarHBondContact O-N 3Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.3Å; I51-E54 WeakPolarHBondContact O-CG 3.37Å; I51-E54 PolarHBondContact O-N 3.18Å; I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.34Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.69Å; I51-W59 HydrophobicContact CG1-CZ2 3.93Å; I51-W59 HydrophobicContact CG2-CH2 4.02Å; I51-W59 HydrophobicContact CG2-CZ2 4.36Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å; I51-Y170 HydrophobicContact CD1-CD1 3.71Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å
52E96Very high97.6Very high128 Ų12865.8 Ų65.860%0.59833%0.325SS*.THydrogen-bonded Turntrans-64.9-20-178-63.4-178-170.800113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.47Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 3.05Å
53Q95.4Very high97.6Very high119 Ų11964.7 Ų64.756%0.55632%0.317SS*.THydrogen-bonded Turntrans-72.2-12.8174.671.1-174.746.100114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.41Å; I51-Q53 PolarHBondContact O-N 3Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 2.94Å
54E97.3Very high97.7Very high12 Ų1262.8 Ų62.86%0.05631%0.314CS..SBendtrans-66.5138174-65.2-59.9159.300110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.3Å; I51-E54 WeakPolarHBondContact O-CG 3.37Å; I51-E54 PolarHBondContact O-N 3.18Å; E52-E54 PolarHBondContact O-N 3.05Å; E54-Y58 HydrophobicContact CB-CD1 3.63Å; E54-Y58 HydrophobicContact CB-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 4.12Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.23Å; E54-W59 PolarHBondContact O-NE1 3.43Å; E54-R169 IonicContact OE1-CZ 3.72Å; E54-R169 IonicContact OE1-NE 3.69Å; E54-R169 PolarHBondContact OE1-NE 3.4Å; E54-R169 IonicContact OE1-NH2 3.54Å; E54-R169 PolarHBondContact OE1-NH2 3.02Å; E54-R169 IonicContact OE2-CZ 3.7Å; E54-R169 IonicContact OE2-NE 2.71Å; E54-R169 PolarHBondContact OE2-NE 2.72Å; E54-R169 IonicContact OE2-NH2 2.63Å; E54-R169 PolarHBondContact OE2-NH2 2.84Å; E54-N173 PolarHBondContact OE1-ND2 3.1Å
55G97.1Very high97.6Very high31 Ų3165.3 Ų65.332%0.3233%0.328SS..  trans-69.4167-175.200000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 2.95Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 3.48Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.81Å
56P97.6Very high97.7Very high84 Ų8462.9 Ų62.955%0.54532%0.317SS..Hα-helixtrans-57.4-33.5-179.523.4-32.5000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.04Å; P56-W59 PolarHBondContact O-N 2.68Å; P56-W59 VanDerWaalsContact O-N 3.16Å; P56-D60 PolarHBondContact O-N 2.96Å
57E98Very high97.7Very high142 Ų14265.1 Ų65.166%0.66432%0.321SS*.Hα-helixtrans-62.6-34.6179.3-60.978.5-172.300112.5G55 R61G55-E57 PolarHBondContact O-N 2.95Å; E57-R61 VanDerWaalsContact O-CB 3.29Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.24Å
58Y98Very high97.7Very high17 Ų1762.7 Ų62.77%0.06732%0.321CS..Hα-helixtrans-64.5-49.8174.2170.2-92000110.5I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CD1 3.63Å; E54-Y58 HydrophobicContact CB-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 4.12Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.23Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 3.48Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.04Å; Y58-D60 PolarHBondContact O-N 3.21Å; Y58-R61 PolarHBondContact O-N 3.4Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.27Å; Y58-E62 HydrophobicContact CE1-CG 3.98Å; Y58-E62 HydrophobicContact CE2-CG 3.9Å; Y58-E62 WeakPolarHBondContact O-CB 3.27Å; Y58-E62 WeakPolarHBondContact O-CG 3.45Å; Y58-E62 PolarHBondContact O-N 2.77Å; Y58-W166 AromaticContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CZ2 4.16Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.38Å; Y58-W166 AromaticContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CZ2 4.33Å; Y58-W166 AromaticContact CE2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CZ3 3.82Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.26Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 2.91Å
59W98.5Very high97.7Very high38 Ų3864 Ų6414%0.14433%0.327CS..Hα-helixtrans-65.1-38.6-177.9-65.2112.3000112.7V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 3.98Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å; K44-W59 HydrophobicContact CB-CE3 4.24Å; K44-W59 HydrophobicContact CB-CZ3 4.5Å; K44-W59 HydrophobicContact CG-CE3 4.33Å; K44-W59 HydrophobicContact CG-CZ3 4.16Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.69Å; I51-W59 HydrophobicContact CG1-CZ2 3.93Å; I51-W59 HydrophobicContact CG2-CH2 4.02Å; I51-W59 HydrophobicContact CG2-CZ2 4.36Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å; E54-W59 PolarHBondContact O-NE1 3.43Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.81Å; P56-W59 PolarHBondContact O-N 2.68Å; P56-W59 VanDerWaalsContact O-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.37Å; W59-T63 PolarHBondContact O-N 2.78Å; W59-T63 PolarHBondContact O-OG1 3.03Å
60D98.5Very high97.8Very high115 Ų11560 Ų6062%0.61530%0.3SS*.Hα-helixtrans-65.6-45.9175.6-75.8-18.4000111.2P56 Y58 T63 Q64P56-D60 PolarHBondContact O-N 2.96Å; Y58-D60 PolarHBondContact O-N 3.21Å; D60-T63 PolarHBondContact O-N 2.74Å; D60-Q64 WeakPolarHBondContact O-CB 3.5Å; D60-Q64 PolarHBondContact O-N 3.39Å
61R98.3Very high98Very high123 Ų12363.3 Ų63.346%0.46432%0.316SS..Hα-helixtrans-60-51.5176179.2-179169.5-176-4111.4E57 Y58 T63 Q64 I65 E162E57-R61 VanDerWaalsContact O-CB 3.29Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.24Å; Y58-R61 PolarHBondContact O-N 3.4Å; R61-T63 VanDerWaalsContact C-N 3.31Å; R61-T63 PolarHBondContact O-N 3.46Å; R61-Q64 PolarHBondContact O-N 2.98Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; R61-I65 HydrophobicContact CG-CD1 3.91Å; R61-I65 WeakPolarHBondContact O-CG1 3.28Å; R61-I65 PolarHBondContact O-N 2.81Å; R61-E162 IonicContact NH2-OE1 2.76Å; R61-E162 IonicContact NH2-OE2 2.91Å; R61-E162 PolarHBondContact NH2-OE2 3.26Å
62E98.4Very high98Very high27 Ų2766.3 Ų66.313%0.12633%0.334CS..Hα-helixtrans-65.1-35.2-178.4-74.6-59.7116.300112.7K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.91Å; K44-E62 HydrophobicContact CD-CB 4.42Å; K44-E62 HydrophobicContact CG-CB 3.82Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.27Å; Y58-E62 HydrophobicContact CE1-CG 3.98Å; Y58-E62 HydrophobicContact CE2-CG 3.9Å; Y58-E62 WeakPolarHBondContact O-CB 3.27Å; Y58-E62 WeakPolarHBondContact O-CG 3.45Å; Y58-E62 PolarHBondContact O-N 2.77Å; E62-S66 WeakPolarHBondContact O-CB 3.43Å; E62-S66 PolarHBondContact O-N 2.83Å; E62-S66 PolarHBondContact O-OG 2.7Å
63T98.7Very high98.1Very high14 Ų1460.6 Ų60.69%0.08631%0.308CS..Hα-helixtrans-63.6-46.2172.5-66.70000110.7R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.18Å; K44-T63 PolarHBondContact N-OG1 3.28Å; W59-T63 WeakPolarHBondContact O-CB 3.37Å; W59-T63 PolarHBondContact O-N 2.78Å; W59-T63 PolarHBondContact O-OG1 3.03Å; D60-T63 PolarHBondContact O-N 2.74Å; R61-T63 VanDerWaalsContact C-N 3.31Å; R61-T63 PolarHBondContact O-N 3.46Å; T63-S66 PolarHBondContact O-N 3.39Å; T63-K67 HydrophobicContact CG2-CD 4.28Å; T63-K67 WeakPolarHBondContact O-CG 3.38Å; T63-K67 PolarHBondContact O-N 3.03Å
64Q98.6Very high98.2Very high110 Ų11057.6 Ų57.651%0.51429%0.291SS..Hα-helixtrans-65.1-41.6179.7-172.458.324.700111.9D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.5Å; D60-Q64 PolarHBondContact O-N 3.39Å; R61-Q64 PolarHBondContact O-N 2.98Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 2.8Å; Q64-K67 PolarHBondContact O-N 3.42Å; Q64-T68 PolarHBondContact O-N 3.03Å; Q64-T68 PolarHBondContact O-OG1 3.49Å
65I98.2Very high98.2Very high61 Ų6162 Ų6231%0.31331%0.312SS..Hα-helixtrans-58.1-44.9173.2-69.9167.2000110.5R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.91Å; R61-I65 WeakPolarHBondContact O-CG1 3.28Å; R61-I65 PolarHBondContact O-N 2.81Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.08Å; I65-T68 PolarHBondContact O-N 2.63Å; I65-N69 WeakPolarHBondContact O-CB 3.14Å; I65-N69 PolarHBondContact O-N 3.2Å; I65-N69 PolarHBondContact O-ND2 2.86Å
66S98.6Very high98.3Very high2 Ų262.2 Ų62.21%0.01431%0.309CS..Hα-helixtrans-64.9-36.4179.3-57.90000112.5F35 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; E62-S66 WeakPolarHBondContact O-CB 3.43Å; E62-S66 PolarHBondContact O-N 2.83Å; E62-S66 PolarHBondContact O-OG 2.7Å; T63-S66 PolarHBondContact O-N 3.39Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 2.8Å; S66-N69 PolarHBondContact O-N 3.28Å; S66-T70 PolarHBondContact O-N 2.89Å; S66-T70 PolarHBondContact O-OG1 3.35Å
67K98.4Very high98.3Very high95 Ų9558.7 Ų58.741%0.41329%0.285SS..Hα-helixtrans-66.8-42.9173.5-72176.9-179.5175.40112.2F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.26Å; P42-K67 WeakPolarHBondContact O-CE 3.47Å; T63-K67 HydrophobicContact CG2-CD 4.28Å; T63-K67 WeakPolarHBondContact O-CG 3.38Å; T63-K67 PolarHBondContact O-N 3.03Å; Q64-K67 PolarHBondContact O-N 3.42Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.08Å; K67-T70 WeakPolarHBondContact O-CB 3Å; K67-T70 PolarHBondContact O-N 3.07Å; K67-Q71 PolarHBondContact O-N 3.41Å
68T98.5Very high98.3Very high72 Ų7257.8 Ų57.844%0.44228%0.276SS..Hα-helixtrans-60.2-47.7173.3-61.30000110.7Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.03Å; Q64-T68 PolarHBondContact O-OG1 3.49Å; I65-T68 PolarHBondContact O-N 2.63Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.04Å; T68-Q71 WeakPolarHBondContact O-CB 3.02Å; T68-Q71 PolarHBondContact O-N 3.01Å; T68-T72 PolarHBondContact O-N 3.03Å; T68-T72 PolarHBondContact O-OG1 3.48Å
69N98.4Very high98.2Very high34 Ų3461.2 Ų61.218%0.18230%0.295CS..Hα-helixtrans-59.8-36.5177.6-74.6-25.7000112.5F21 I65 S66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 3.95Å; F21-N69 HydrophobicContact CE2-CB 4.26Å; F21-N69 HydrophobicContact CZ-CB 3.62Å; I65-N69 WeakPolarHBondContact O-CB 3.14Å; I65-N69 PolarHBondContact O-N 3.2Å; I65-N69 PolarHBondContact O-ND2 2.86Å; S66-N69 PolarHBondContact O-N 3.28Å; N69-Q71 PolarHBondContact O-N 3.19Å; N69-T72 PolarHBondContact O-N 3.1Å; N69-Y73 HydrophobicContact CB-CD2 4.48Å; N69-Y73 WeakPolarHBondContact O-CB 3.49Å; N69-Y73 VanDerWaalsContact O-CD2 3.25Å; N69-Y73 WeakPolarHBondContact O-CD2 3.08Å; N69-Y73 PolarHBondContact O-N 2.99Å
70T98.6Very high98.2Very high21 Ų2159.7 Ų59.713%0.12929%0.29CS..Hα-helixtrans-55.6-42.2174.2-58.50000111.4F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.92Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.16Å; S66-T70 PolarHBondContact O-N 2.89Å; S66-T70 PolarHBondContact O-OG1 3.35Å; K67-T70 WeakPolarHBondContact O-CB 3Å; K67-T70 PolarHBondContact O-N 3.07Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.04Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 2.91Å
71Q98.3Very high98.1Very high85 Ų8557.4 Ų57.440%0.39727%0.272SS..Hα-helixtrans-72.3-44.8178-57.4-54.7-42.800112K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.41Å; T68-Q71 WeakPolarHBondContact O-CB 3.02Å; T68-Q71 PolarHBondContact O-N 3.01Å; N69-Q71 PolarHBondContact O-N 3.19Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 3.45Å; Q71-R74 WeakPolarHBondContact O-CB 3.42Å; Q71-R74 PolarHBondContact O-N 2.87Å; Q71-E75 PolarHBondContact O-N 2.84Å
72T98.1Very high98.1Very high62 Ų6253.5 Ų53.538%0.3827%0.271SS..Hα-helixtrans-59.3-42.5178-56.90000112.2T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.03Å; T68-T72 PolarHBondContact O-OG1 3.48Å; N69-T72 PolarHBondContact O-N 3.1Å; T72-E75 PolarHBondContact O-N 2.9Å; T72-S76 WeakPolarHBondContact O-CB 3.31Å; T72-S76 PolarHBondContact O-N 2.87Å; T72-S76 PolarHBondContact O-OG 2.79Å
73Y98.4Very high98.1Very high9 Ų955 Ų554%0.03528%0.276CS..Hα-helixtrans-70.9-35.4178.8-87.1-106.6000112.2H8 F21 N69 Q71 E75 S76 L77 L94 S96 Y115H8-Y73 HydrophobicContact CB-CE1 3.99Å; H8-Y73 HydrophobicContact CB-CE2 4.38Å; H8-Y73 AromaticContact ND1-CE2 3.78Å; H8-Y73 AromaticContact ND1-CZ 3.79Å; H8-Y73 PolarHBondContact ND1-OH 2.99Å; F21-Y73 HydrophobicContact CD2-CD1 4.35Å; F21-Y73 HydrophobicContact CD2-CD2 4.25Å; F21-Y73 AromaticContact CD2-CG 3.93Å; F21-Y73 HydrophobicContact CD2-CG 3.93Å; F21-Y73 HydrophobicContact CE2-CD1 4.11Å; F21-Y73 AromaticContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CE1 4.4Å; F21-Y73 AromaticContact CE2-CE2 3.98Å; F21-Y73 HydrophobicContact CE2-CE2 3.98Å; F21-Y73 AromaticContact CE2-CG 3.73Å; F21-Y73 HydrophobicContact CE2-CG 3.73Å; F21-Y73 HydrophobicContact CZ-CD2 4.49Å; N69-Y73 HydrophobicContact CB-CD2 4.48Å; N69-Y73 WeakPolarHBondContact O-CB 3.49Å; N69-Y73 VanDerWaalsContact O-CD2 3.25Å; N69-Y73 WeakPolarHBondContact O-CD2 3.08Å; N69-Y73 PolarHBondContact O-N 2.99Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 3.45Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; Y73-E75 PolarHBondContact O-N 3.38Å; Y73-S76 PolarHBondContact O-N 2.87Å; Y73-L77 WeakPolarHBondContact O-CG 3.18Å; Y73-L77 PolarHBondContact O-N 3.18Å; Y73-L94 HydrophobicContact CD1-CB 4.4Å; Y73-L94 HydrophobicContact CD1-CD2 3.67Å; Y73-L94 HydrophobicContact CD1-CG 3.89Å; Y73-L94 HydrophobicContact CE1-CD2 3.97Å; Y73-L94 HydrophobicContact CE1-CG 3.91Å; Y73-L94 HydrophobicContact CG-CD2 4.45Å; Y73-S96 WeakPolarHBondContact OH-CB 3.44Å; Y73-S96 PolarHBondContact OH-OG 2.9Å; Y73-Y115 WeakPolarHBondContact OH-CE1 3.46Å
74R98.1Very high98Very high56 Ų5657.4 Ų57.421%0.21128%0.284CS..Hα-helixtrans-58.3-47.1172176.6-175.369.5161.41.3111.4E18 P19 T70 Q71 R78E18-R74 IonicContact OE1-CZ 3.76Å; E18-R74 IonicContact OE1-NH1 3.54Å; E18-R74 PolarHBondContact OE1-NH1 2.72Å; E18-R74 WeakPolarHBondContact OE2-CD 3.38Å; P19-R74 HydrophobicContact CG-CB 4.35Å; P19-R74 HydrophobicContact CG-CG 4.1Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 2.91Å; Q71-R74 WeakPolarHBondContact O-CB 3.42Å; Q71-R74 PolarHBondContact O-N 2.87Å; R74-R78 WeakPolarHBondContact O-CG 3.24Å; R74-R78 PolarHBondContact O-N 2.89Å
75E97.9Very high97.9Very high103 Ų10359.4 Ų59.448%0.48130%0.298SS..Hα-helixtrans-66.5-40.1176.7-70.6176-172.400112Q71 T72 Y73 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.84Å; T72-E75 PolarHBondContact O-N 2.9Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; Y73-E75 PolarHBondContact O-N 3.38Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.39Å; E75-R78 WeakPolarHBondContact O-CB 3.46Å; E75-R78 PolarHBondContact O-N 2.86Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 2.81Å; E75-N79 PolarHBondContact O-ND2 2.65Å
76S98.1Very high97.9Very high37 Ų3759.1 Ų59.126%0.25930%0.295SS..Hα-helixtrans-61-42.4177-59.70000111.9T72 Y73 R78 N79 L80 L94T72-S76 WeakPolarHBondContact O-CB 3.31Å; T72-S76 PolarHBondContact O-N 2.87Å; T72-S76 PolarHBondContact O-OG 2.79Å; Y73-S76 PolarHBondContact O-N 2.87Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3Å; S76-N79 PolarHBondContact O-N 2.99Å; S76-L80 WeakPolarHBondContact O-CB 3.42Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.27Å; S76-L80 PolarHBondContact O-N 3.09Å; S76-L94 VanDerWaalsContact CB-CD2 3.48Å
77L98.3Very high97.7Very high9 Ų962.8 Ų62.85%0.04732%0.321CS..Hα-helixtrans-59.8-39.9173.8-78.1168.9000112.3S10 P19 Y73 E75 R81 H92 L94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.38Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.84Å; Y73-L77 WeakPolarHBondContact O-CG 3.18Å; Y73-L77 PolarHBondContact O-N 3.18Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.39Å; L77-R81 WeakPolarHBondContact O-CB 3.29Å; L77-R81 PolarHBondContact O-N 3.45Å; L77-R81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; L77-L94 HydrophobicContact CD2-CB 3.65Å; L77-L94 HydrophobicContact CG-CB 4.12Å; L77-Y117 HydrophobicContact CD2-CE2 3.97Å
78R96.6Very high97.4Very high124 Ų12465.1 Ų65.147%0.46833%0.333SS..Hα-helixtrans-65.1-42.8176-67.8175.5-174.2169.11.9111.6E18 R74 E75 S76 G82E18-R78 IonicContact OE1-NH2 3.4Å; E18-R78 IonicContact OE2-NH2 3.45Å; R74-R78 WeakPolarHBondContact O-CG 3.24Å; R74-R78 PolarHBondContact O-N 2.89Å; E75-R78 WeakPolarHBondContact O-CB 3.46Å; E75-R78 PolarHBondContact O-N 2.86Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3Å; R78-G82 PolarHBondContact O-N 2.85Å
79N97.3Very high97.1Very high88 Ų8865.8 Ų65.847%0.47135%0.346SS..Hα-helixtrans-64.8-48177.9-71.2-26.7000112E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 2.81Å; E75-N79 PolarHBondContact O-ND2 2.65Å; S76-N79 PolarHBondContact O-N 2.99Å; N79-R81 PolarHBondContact O-N 2.65Å; N79-G82 WeakPolarHBondContact O-CA 3.26Å; N79-G82 PolarHBondContact O-N 3.25Å; N79-G82 VanDerWaalsContact O-N 3.08Å; N79-Y83 WeakPolarHBondContact O-CD1 3.2Å; N79-Y83 PolarHBondContact O-N 3.27Å
80L98Very high96.9Very high7 Ų765.2 Ų65.24%0.03735%0.348CS..Hα-helixtrans-60-46.9-179.6-72.6166.3000111.3S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.42Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.27Å; S76-L80 PolarHBondContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 2.89Å; L80-Y83 PolarHBondContact O-N 3.31Å; L80-Y84 HydrophobicContact CD2-CE2 4.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 2.92Å; L80-L94 HydrophobicContact CD1-CB 4.39Å; L80-L94 HydrophobicContact CD1-CD1 3.66Å; L80-L94 HydrophobicContact CD1-CD2 3.86Å; L80-L94 HydrophobicContact CD1-CG 4.18Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.88Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.05Å; L80-Y117 HydrophobicContact CG-CD2 4.45Å; L80-Y122 HydrophobicContact CD2-CD1 4.28Å; L80-Y122 HydrophobicContact CD2-CD2 4.21Å; L80-Y122 HydrophobicContact CD2-CE1 3.68Å; L80-Y122 HydrophobicContact CD2-CE2 3.57Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.12Å
81R97.1Very high96.9Very high66 Ų6667.7 Ų67.725%0.24937%0.366CS..Hα-helixtrans-53.3-41174.5-173.7-176.265.5121.2-10.5112.1L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.29Å; L77-R81 PolarHBondContact O-N 3.45Å; L77-R81 VanDerWaalsContact O-N 3.11Å; N79-R81 PolarHBondContact O-N 2.65Å; R81-N85 PolarHBondContact O-N 2.93Å; R81-N85 VanDerWaalsContact O-N 3.1Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.46Å; R81-Q86 PolarHBondContact O-N 3.49Å; R81-E88 IonicContact CZ-OE1 3.67Å; R81-E88 VanDerWaalsContact CZ-OE1 3.22Å; R81-E88 VanDerWaalsContact NH1-CD 3.27Å; R81-E88 IonicContact NH1-OE1 3.46Å; R81-E88 PolarHBondContact NH1-OE1 2.83Å; R81-E88 IonicContact NH2-OE1 3.6Å; R81-E88 PolarHBondContact NH2-OE1 3.44Å
82G97.1Very high96.9Very high42 Ų4264.5 Ų64.543%0.43335%0.351SS..Hα-helixtrans-65.7-43.6174.300000113.1R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.85Å; N79-G82 WeakPolarHBondContact O-CA 3.26Å; N79-G82 PolarHBondContact O-N 3.25Å; N79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 2.89Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.73Å; G82-N85 PolarHBondContact O-N 2.91Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.16Å
83Y97.8Very high96.9Very high58 Ų5863.2 Ų63.223%0.22734%0.343CS..Hα-helixtrans-62.8-34.2178.8-63.3-10.4000112.7N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.2Å; N79-Y83 PolarHBondContact O-N 3.27Å; L80-Y83 PolarHBondContact O-N 3.31Å; Y83-I141 HydrophobicContact CD1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4.21Å; Y83-I141 HydrophobicContact CE2-CB 4.31Å; Y83-I141 HydrophobicContact CE2-CG2 4.05Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; Y83-K145 PolarHBondContact OH-NZ 3.13Å
84Y97.9Very high96.9Very high65 Ų6563 Ų6326%0.25534%0.343SS..THydrogen-bonded Turntrans-93.34.4177.7-67.1-74.5000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 2.92Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.73Å; Y84-Q86 PolarHBondContact O-N 3.44Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.45Å; Y84-Y117 HydrophobicContact CE2-CD1 3.45Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.45Å; Y84-Y117 AromaticContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Y84-Y122 HydrophobicContact CE2-CD2 4.45Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.41Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.44Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.34Å; Y84-D136 PolarHBondContact OH-OD1 3.48Å; Y84-D136 PolarHBondContact OH-OD2 3.12Å; Y84-A138 HydrophobicContact CD1-CB 4.11Å; Y84-A138 HydrophobicContact CD2-CB 4.5Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å
85N97Very high96.9Very high151 Ų15163.9 Ų63.981%0.80735%0.349SS*.THydrogen-bonded Turntrans51.140-177.4-59.3-54.8000113.5R81 G82R81-N85 PolarHBondContact O-N 2.93Å; R81-N85 VanDerWaalsContact O-N 3.1Å; G82-N85 PolarHBondContact O-N 2.91Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.16Å
86Q97.2Very high97Very high56 Ų5659.3 Ų59.326%0.26233%0.329SS..  trans-88.3150.7-175.8-71.7167-30.800112.3R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.46Å; R81-Q86 PolarHBondContact O-N 3.49Å; Y84-Q86 PolarHBondContact O-N 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 2.89Å; Q86-H92 PolarHBondContact OE1-CE1 3.44Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; Q86-Y117 PolarHBondContact OE1-OH 2.92Å
87S95.3Very high97Very high78 Ų7858.4 Ų58.455%0.54532%0.321SS..  trans-68.9156.3-178.778.50000113.4A89 G90S87-A89 PolarHBondContact O-N 3.32Å; S87-G90 PolarHBondContact O-N 3.1Å
88E91.9Very high97Very high145 Ų14560 Ų6068%0.67833%0.326SS*.THydrogen-bonded Turntrans-66.9-23.3174.2-42.1-124.1115.400113.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.4Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.22Å; R81-E88 IonicContact CZ-OE1 3.67Å; R81-E88 VanDerWaalsContact CZ-OE1 3.22Å; R81-E88 VanDerWaalsContact NH1-CD 3.27Å; R81-E88 IonicContact NH1-OE1 3.46Å; R81-E88 PolarHBondContact NH1-OE1 2.83Å; R81-E88 IonicContact NH2-OE1 3.6Å; R81-E88 PolarHBondContact NH2-OE1 3.44Å; E88-G90 VanDerWaalsContact C-N 3.29Å; E88-G90 PolarHBondContact O-N 3.2Å
89A92.6Very high97.1Very high86 Ų8654 Ų5471%0.71130%0.304SS*.THydrogen-bonded Turntrans-78.8-15-175.300000113S87S87-A89 PolarHBondContact O-N 3.32Å
90G93.6Very high97.2Very high22 Ų2249.9 Ų49.923%0.22728%0.281CS..  trans-76.8133.5179.800000112.9P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.41Å; S87-G90 PolarHBondContact O-N 3.1Å; E88-G90 VanDerWaalsContact C-N 3.29Å; E88-G90 PolarHBondContact O-N 3.2Å; G90-H92 PolarHBondContact O-CD2 3.25Å
91S97.4Very high97.2Very high73 Ų7350.9 Ų50.951%0.5129%0.287SS..  trans-83.3132.2164.9-1800000109S12S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 3.16Å
92H98.4Very high97.3Very high17 Ų1747.9 Ų47.98%0.07928%0.276CS..  trans-132.4149.8-174.2-64.4-73.3000110.5V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.31Å; S12-H92 PolarHBondContact N-O 2.92Å; S12-H92 PolarHBondContact OG-N 3.12Å; S12-H92 PolarHBondContact OG-O 3.07Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; Q86-H92 PolarHBondContact NE2-CE1 2.89Å; Q86-H92 PolarHBondContact OE1-CE1 3.44Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; G90-H92 PolarHBondContact O-CD2 3.25Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.2Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 PolarHBondContact ND1-OH 2.84Å; H92-D118 WeakPolarHBondContact CA-OD1 3.25Å; H92-D118 IonicContact CE1-OD2 3.95Å; H92-D118 IonicContact CG-OD1 3.28Å; H92-D118 IonicContact CG-OD2 3.35Å; H92-D118 IonicContact ND1-OD1 3.37Å; H92-D118 IonicContact ND1-OD2 3.66Å; H92-D118 PolarHBondContact ND1-OD2 2.91Å
93T98.7Very high97.3Very high36 Ų3646 Ų4622%0.22126%0.257CS..EExtended strand (participates in β ladder)trans-124.1124.8-176.7-59.30000110.7T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.09Å; S10-T93 CarbonylContact O-C 3.54Å; S10-T93 WeakPolarHBondContact O-CA 3.39Å; V11-T93 HydrophobicContact CG2-CG2 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 WeakPolarHBondContact O-CD2 3.43Å; T93-D118 PolarHBondContact N-OD1 3.28Å; T93-D118 PolarHBondContact O-N 3.4Å
94L98.8Very high97.1Very high4 Ų449.1 Ų49.12%0.02128%0.284CS..EExtended strand (participates in β ladder)trans-110.3125.7170.7175.860.2000108.8S10 Y73 S76 L77 L80 Y115 A116 Y117S10-L94 PolarHBondContact N-O 2.8Å; S10-L94 PolarHBondContact O-N 2.81Å; Y73-L94 HydrophobicContact CD1-CB 4.4Å; Y73-L94 HydrophobicContact CD1-CD2 3.67Å; Y73-L94 HydrophobicContact CD1-CG 3.89Å; Y73-L94 HydrophobicContact CE1-CD2 3.97Å; Y73-L94 HydrophobicContact CE1-CG 3.91Å; Y73-L94 HydrophobicContact CG-CD2 4.45Å; S76-L94 VanDerWaalsContact CB-CD2 3.48Å; L77-L94 HydrophobicContact CD2-CB 3.65Å; L77-L94 HydrophobicContact CG-CB 4.12Å; L80-L94 HydrophobicContact CD1-CB 4.39Å; L80-L94 HydrophobicContact CD1-CD1 3.66Å; L80-L94 HydrophobicContact CD1-CD2 3.86Å; L80-L94 HydrophobicContact CD1-CG 4.18Å; L94-Y115 HydrophobicContact CD1-CD1 4.24Å; L94-A116 WeakPolarHBondContact CD1-O 3.33Å; L94-Y117 HydrophobicContact CB-CD2 4.39Å
95Q98.8Very high96.9Very high75 Ų7551 Ų5135%0.3530%0.298SS..EExtended strand (participates in β ladder)trans-122.3150.7178.8-66.1174.2-74.700110.4H8 T9 T93 Y115 A116H8-Q95 CarbonylContact O-C 3.55Å; H8-Q95 VanDerWaalsContact O-CA 3.24Å; H8-Q95 WeakPolarHBondContact O-CA 3.24Å; T9-Q95 HydrophobicContact CG2-CG 4.04Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-Y115 CarbonylContact O-C 3.58Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.46Å; Q95-A116 PolarHBondContact N-O 2.84Å; Q95-A116 PolarHBondContact O-N 3.37Å
96S98.6Very high96.8Very high7 Ų744.4 Ų44.45%0.04927%0.266CS..EExtended strand (participates in β ladder)trans-137.6152.3164.781.60000111.7F7 H8 Y73 Q114F7-S96 WeakPolarHBondContact CA-O 3.4Å; H8-S96 WeakPolarHBondContact CB-OG 3.16Å; H8-S96 PolarHBondContact N-O 2.84Å; H8-S96 PolarHBondContact O-N 2.82Å; Y73-S96 WeakPolarHBondContact OH-CB 3.44Å; Y73-S96 PolarHBondContact OH-OG 2.9Å; S96-Q114 CarbonylContact C-O 3.58Å; S96-Q114 WeakPolarHBondContact CA-O 3.47Å; S96-Q114 WeakPolarHBondContact CB-O 3.17Å
97M98.6Very high96.7Very high17 Ų1750 Ų508%0.08429%0.285CS..EExtended strand (participates in β ladder)trans-125130.7163.7-173.4-77.9-68.300108.5R5 Y6 F7 H112 N113 Q114R5-M97 HydrophobicContact CB-SD 4.43Å; R5-M97 HydrophobicContact CG-SD 4.14Å; Y6-M97 WeakPolarHBondContact O-CA 3.19Å; F7-M97 HydrophobicContact CD1-CB 3.98Å; F7-M97 HydrophobicContact CD1-CG 3.73Å; F7-M97 HydrophobicContact CE1-CB 4.01Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 3.86Å; M97-H112 HydrophobicContact CE-CB 3.75Å; M97-H112 HydrophobicContact SD-CB 3.98Å; M97-N113 CarbonylContact O-C 3.56Å; M97-N113 WeakPolarHBondContact O-CA 3.1Å; M97-Q114 HydrophobicContact CB-CG 3.98Å; M97-Q114 HydrophobicContact CE-CG 4.1Å; M97-Q114 PolarHBondContact N-O 3.23Å; M97-Q114 PolarHBondContact O-N 2.85Å
98Y98.7Very high96.9Very high42 Ų4248.6 Ų48.617%0.16527%0.271CS..EExtended strand (participates in β ladder)trans-143155.317169.4-83.5000110.6R5 Y6 H8 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.22Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.5Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.74Å; Y6-Y98 HydrophobicContact CD2-CE2 3.74Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.37Å; Y6-Y98 HydrophobicContact CG-CE2 4.16Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 3.24Å; Y6-Y98 PolarHBondContact O-N 2.9Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å; H8-Y98 AromaticContact CE1-CE1 3.46Å; H8-Y98 VanDerWaalsContact CE1-CE1 3.46Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.37Å; H8-Y98 AromaticContact ND1-CE1 3.96Å; H8-Y98 AromaticContact NE2-CE1 3.64Å; Y98-H112 WeakPolarHBondContact CA-O 3.32Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.36Å; Y98-Y158 AromaticContact CD2-CE1 3.94Å; Y98-Y158 HydrophobicContact CD2-CE1 3.94Å; Y98-Y158 HydrophobicContact CE2-CE1 4.02Å
99G98.7Very high97.2Very high0 Ų047 Ų470%027%0.267CS..EExtended strand (participates in β ladder)trans163.8179.4-172.300000113.6M4 H112 L159M4-G99 CarbonylContact O-C 3.5Å; M4-G99 WeakPolarHBondContact O-CA 3.11Å; G99-H112 PolarHBondContact N-O 3.41Å; G99-H112 VanDerWaalsContact N-O 3.07Å; G99-H112 PolarHBondContact O-N 2.83Å; G99-L159 WeakPolarHBondContact O-CD2 3.43Å
100C98.8Very high97.4Very high0 Ų047.6 Ų47.60%025%0.251CS..EExtended strand (participates in β ladder)trans-133.1145-179.750.50000110.8S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.41Å; M4-C100 PolarHBondContact N-O 3.04Å; M4-C100 PolarHBondContact O-N 3.09Å; C100-L108 HydrophobicContact CB-CD1 3.59Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.2Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.4Å; C100-C163 PolarHBondContact N-SG 3.04Å; C100-C163 WeakPolarHBondContact SG-CB 3.42Å; C100-C163 PolarHBondContact SG-O 3.06Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.32Å
101D98.6Very high97.6Very high29 Ų2946.8 Ų46.816%0.15524%0.242CC..EExtended strand (participates in β ladder)trans-107.3135.9169.8-55.3-32.9000108.7H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å; R5-D101 IonicContact CZ-OD1 3.46Å; R5-D101 IonicContact NH2-OD1 3.69Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 2.81Å; D101-L109 HydrophobicContact CB-CB 4.45Å; D101-L109 PolarHBondContact O-N 2.86Å; D101-R110 HydrophobicContact CB-CB 4.32Å; D101-R110 PolarHBondContact N-O 3.49Å; D101-R110 PolarHBondContact O-N 3.5Å; D101-H112 IonicContact OD1-NE2 2.96Å; D101-H112 IonicContact OD2-CD2 3.43Å; D101-H112 IonicContact OD2-CE1 3.67Å; D101-H112 IonicContact OD2-NE2 2.68Å; D101-H112 PolarHBondContact OD2-NE2 2.78Å
102V98.4Very high97.7Very high2 Ų244.6 Ų44.61%0.01222%0.224CC..EExtended strand (participates in β ladder)trans-121.6144.1178.4-60.90000112.2S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.6Å; S1-V102 WeakPolarHBondContact CA-O 3.38Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å; H2-V102 HydrophobicContact CB-CG2 4.03Å; H2-V102 PolarHBondContact N-O 3.27Å; H2-V102 PolarHBondContact O-N 2.8Å; V102-R107 CarbonylContact C-O 3.43Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.13Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.1Very high97.7Very high4 Ų444.1 Ų44.14%0.04122%0.222CC..  trans-74.7175.4176.800000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 3.42Å; G103-G106 WeakPolarHBondContact O-CA 3.26Å; G103-G106 PolarHBondContact O-N 3.44Å; G103-R107 PolarHBondContact N-O 3.24Å
104P94.5Very high97.7Very high122 Ų12246.7 Ų46.779%0.79223%0.231SC*.THydrogen-bonded Turntrans-59.5-26.1173.5-22.334000113.7G106P104-G106 PolarHBondContact O-N 2.83Å
105D94.2Very high97.7Very high104 Ų10449.8 Ų49.856%0.55624%0.244SC*.THydrogen-bonded Turntrans-80.12.4173.566.7-12.3000113.1G103 R107G103-D105 PolarHBondContact O-N 3.42Å; D105-R107 HydrophobicContact CB-CG 4.46Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 WeakPolarHBondContact OD2-CD 3.17Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å
106G93.1Very high97.7Very high13 Ų1347.1 Ų47.113%0.13423%0.234CC..SBendtrans72.24.1-178.200000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.26Å; G103-G106 PolarHBondContact O-N 3.44Å; P104-G106 PolarHBondContact O-N 2.83Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; G106-R168 VanDerWaalsContact C-NH2 3.29Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.81Å; G106-R168 PolarHBondContact O-NH2 2.76Å
107R96.6Very high97.7Very high173 Ų17347.3 Ų47.365%0.65323%0.234SC*.  trans-81151.5179.9-60.1-177.386.21181.4110.7V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.43Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.13Å; G103-R107 PolarHBondContact N-O 3.24Å; D105-R107 HydrophobicContact CB-CG 4.46Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 WeakPolarHBondContact OD2-CD 3.17Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; R107-L109 PolarHBondContact O-N 3.46Å
108L98.1Very high97.7Very high49 Ų4949.6 Ų49.626%0.25725%0.246SC..EExtended strand (participates in β ladder)trans-58.3125.7174.9-175.970.3000110C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.59Å; L108-R110 WeakPolarHBondContact CD1-O 3.32Å; L108-L129 HydrophobicContact CD2-CD1 4.2Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L108-V164 HydrophobicContact CB-CG2 4.02Å; L108-V164 HydrophobicContact CD1-CG2 3.93Å
109L97.8Very high97.6Very high113 Ų11350.5 Ų50.559%0.59227%0.268SS*.EExtended strand (participates in β ladder)trans-96.4-43.8168.8-68.1177.7000111.1D101 R107D101-L109 HydrophobicContact CB-CB 4.45Å; D101-L109 PolarHBondContact O-N 2.86Å; R107-L109 PolarHBondContact O-N 3.46Å
110R97.9Very high97.6Very high98 Ų9858.2 Ų58.237%0.3730%0.302SS..EExtended strand (participates in β ladder)trans-154.1135.4-176-173.8175.1-177.9118.36.2111.3C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.2Å; D101-R110 HydrophobicContact CB-CB 4.32Å; D101-R110 PolarHBondContact N-O 3.49Å; D101-R110 PolarHBondContact O-N 3.5Å; L108-R110 WeakPolarHBondContact CD1-O 3.32Å; R110-H112 WeakPolarHBondContact CD-CE1 3.42Å; R110-H112 PolarHBondContact NE-CE1 3.19Å; R110-E127 VanDerWaalsContact CZ-CD 3.44Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.58Å; R110-E127 IonicContact NH1-OE1 3.44Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 2.65Å; R110-E127 PolarHBondContact NH1-OE2 3Å; R110-E127 IonicContact NH2-OE1 2.83Å; R110-E127 PolarHBondContact NH2-OE1 3.42Å
111G98.5Very high97.6Very high5 Ų564.7 Ų64.75%0.05234%0.336CS..EExtended strand (participates in β ladder)trans-101.5148.6167.100000111
112H98.6Very high97.6Very high26 Ų2663.7 Ų63.712%0.1233%0.331CS..EExtended strand (participates in β ladder)trans-130.1138-178.7-57.5-93.7000110.2M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.75Å; M97-H112 HydrophobicContact SD-CB 3.98Å; Y98-H112 WeakPolarHBondContact CA-O 3.32Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.36Å; G99-H112 PolarHBondContact N-O 3.41Å; G99-H112 VanDerWaalsContact N-O 3.07Å; G99-H112 PolarHBondContact O-N 2.83Å; D101-H112 IonicContact OD1-NE2 2.96Å; D101-H112 IonicContact OD2-CD2 3.43Å; D101-H112 IonicContact OD2-CE1 3.67Å; D101-H112 IonicContact OD2-NE2 2.68Å; D101-H112 PolarHBondContact OD2-NE2 2.78Å; R110-H112 WeakPolarHBondContact CD-CE1 3.42Å; R110-H112 PolarHBondContact NE-CE1 3.19Å
113N98.6Very high97.7Very high7 Ų763.9 Ų63.94%0.03733%0.331CS..EExtended strand (participates in β ladder)trans-156.3108.9165.5-174.5-86.9000108.4M97 Y115 L125 L155M97-N113 CarbonylContact O-C 3.56Å; M97-N113 WeakPolarHBondContact O-CA 3.1Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.26Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.45Å; N113-L125 HydrophobicContact CB-CB 3.91Å; N113-L125 HydrophobicContact CB-CD2 4.12Å; N113-L125 WeakPolarHBondContact O-CB 3.3Å; N113-L125 PolarHBondContact O-N 3.3Å; N113-L155 HydrophobicContact CB-CD1 4.21Å
114Q98.6Very high97.7Very high90 Ų9065 Ų6542%0.42134%0.341SS..EExtended strand (participates in β ladder)trans-140.9145.8-175.364.3-168.520.600111.2S96 M97 A124S96-Q114 CarbonylContact C-O 3.58Å; S96-Q114 WeakPolarHBondContact CA-O 3.47Å; S96-Q114 WeakPolarHBondContact CB-O 3.17Å; M97-Q114 HydrophobicContact CB-CG 3.98Å; M97-Q114 HydrophobicContact CE-CG 4.1Å; M97-Q114 PolarHBondContact N-O 3.23Å; M97-Q114 PolarHBondContact O-N 2.85Å; Q114-A124 HydrophobicContact CB-CB 3.94Å
115Y98.8Very high97.9Very high70 Ų7059.9 Ų59.928%0.27531%0.307SS..EExtended strand (participates in β ladder)trans-123.3144.1-179.7-68.2-97.2000110.8Y73 L94 Q95 N113 Y122 I123Y73-Y115 WeakPolarHBondContact OH-CE1 3.46Å; L94-Y115 HydrophobicContact CD1-CD1 4.24Å; Q95-Y115 CarbonylContact O-C 3.58Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.46Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.26Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.45Å; Y115-Y122 WeakPolarHBondContact O-CB 3.26Å; Y115-Y122 PolarHBondContact O-N 2.87Å; Y115-I123 HydrophobicContact CD2-CG2 4.02Å; Y115-I123 HydrophobicContact CG-CG2 4.4Å; Y115-I123 PolarHBondContact N-O 3.27Å; Y115-I123 PolarHBondContact O-N 3.29Å
116A98.8Very high98.2Very high18 Ų1857 Ų5715%0.14929%0.291CS..EExtended strand (participates in β ladder)trans-129143.5172.600000110.3L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.33Å; Q95-A116 HydrophobicContact CB-CB 4.46Å; Q95-A116 PolarHBondContact N-O 2.84Å; Q95-A116 PolarHBondContact O-N 3.37Å; A116-K120 CarbonylContact C-O 3.51Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.2Å
117Y98.8Very high98.4Very high11 Ų1162.9 Ų62.94%0.04332%0.315CS..EExtended strand (participates in β ladder)trans-125.2127176.5-173-122.3000110L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 3.97Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.88Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.05Å; L80-Y117 HydrophobicContact CG-CD2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.45Å; Y84-Y117 HydrophobicContact CE2-CD1 3.45Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.45Å; Y84-Y117 AromaticContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Q86-Y117 PolarHBondContact OE1-OH 2.92Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.2Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 PolarHBondContact ND1-OH 2.84Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 WeakPolarHBondContact O-CD2 3.43Å; L94-Y117 HydrophobicContact CB-CD2 4.39Å; Y117-G119 PolarHBondContact O-N 3.29Å; Y117-K120 PolarHBondContact N-O 3.43Å; Y117-K120 PolarHBondContact O-N 2.95Å; Y117-K120 VanDerWaalsContact O-N 3.08Å
118D98.3Very high98.4Very high65 Ų6558.4 Ų58.435%0.34830%0.304SS..THydrogen-bonded Turntrans49.540.3-174.2-65.6-22.4000113.2H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.25Å; H92-D118 IonicContact CE1-OD2 3.95Å; H92-D118 IonicContact CG-OD1 3.28Å; H92-D118 IonicContact CG-OD2 3.35Å; H92-D118 IonicContact ND1-OD1 3.37Å; H92-D118 IonicContact ND1-OD2 3.66Å; H92-D118 PolarHBondContact ND1-OD2 2.91Å; T93-D118 PolarHBondContact N-OD1 3.28Å; T93-D118 PolarHBondContact O-N 3.4Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.49Å
119G97.6Very high98.4Very high61 Ų6156.5 Ų56.563%0.62929%0.294SS*.THydrogen-bonded Turntrans78.16.617700000115.3Y117Y117-G119 PolarHBondContact O-N 3.29Å
120K98.5Very high98.4Very high163 Ų16359 Ų5971%0.70930%0.295SS*.EExtended strand (participates in β ladder)trans-112.9147.4175.9-64.7179.7179.61790110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.51Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.2Å; Y117-K120 PolarHBondContact N-O 3.43Å; Y117-K120 PolarHBondContact O-N 2.95Å; Y117-K120 VanDerWaalsContact O-N 3.08Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.49Å; K120-Y122 PolarHBondContact O-N 2.98Å
121D98.7Very high98.4Very high135 Ų13556.2 Ų56.272%0.72229%0.291SS*.EExtended strand (participates in β ladder)trans-54.2137.5173.7-67.5-14.4000110.5A135D121-A135 HydrophobicContact CB-CB 4.31Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å
122Y98.8Very high98.5Very high9 Ų956.5 Ų56.54%0.03529%0.291CS..EExtended strand (participates in β ladder)trans-115.7-64.4179.1-179-114.6000110.6L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.28Å; L80-Y122 HydrophobicContact CD2-CD2 4.21Å; L80-Y122 HydrophobicContact CD2-CE1 3.68Å; L80-Y122 HydrophobicContact CD2-CE2 3.57Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.12Å; Y84-Y122 HydrophobicContact CE2-CD2 4.45Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.41Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.44Å; Y115-Y122 WeakPolarHBondContact O-CB 3.26Å; Y115-Y122 PolarHBondContact O-N 2.87Å; K120-Y122 PolarHBondContact O-N 2.98Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 3.35Å; Y122-A138 HydrophobicContact CE2-CB 4.5Å; Y122-A138 PolarHBondContact OH-O 2.83Å; Y122-A139 HydrophobicContact CD2-CB 3.75Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.42Å; Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.29Å
123I98.8Very high98.5Very high5 Ų559.1 Ų59.13%0.02631%0.309CS..EExtended strand (participates in β ladder)trans-151.3141.9178.5-164.2170.4000110.4Y115 W132 T133 T142 Q143 L146Y115-I123 HydrophobicContact CD2-CG2 4.02Å; Y115-I123 HydrophobicContact CG-CG2 4.4Å; Y115-I123 PolarHBondContact N-O 3.27Å; Y115-I123 PolarHBondContact O-N 3.29Å; I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.49Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; I123-T133 WeakPolarHBondContact CA-O 3.47Å; I123-T133 WeakPolarHBondContact CG1-O 3.44Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-T142 HydrophobicContact CG2-CG2 4.48Å; I123-Q143 HydrophobicContact CD1-CB 3.81Å; I123-L146 HydrophobicContact CD1-CD1 3.97Å
124A98.8Very high98.5Very high29 Ų2959.8 Ų59.824%0.2432%0.315CS..EExtended strand (participates in β ladder)trans-134141.4178.600000111.7Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.94Å; A124-W132 CarbonylContact O-C 3.55Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; A124-T133 PolarHBondContact N-O 2.65Å; A124-T133 PolarHBondContact O-N 3.06Å
125L98.8Very high98.5Very high14 Ų1458.3 Ų58.37%0.07332%0.319CS..EExtended strand (participates in β ladder)trans-72.4128.7167.9-176.368.2000108.5N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.91Å; N113-L125 HydrophobicContact CB-CD2 4.12Å; N113-L125 WeakPolarHBondContact O-CB 3.3Å; N113-L125 PolarHBondContact O-N 3.3Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 4.08Å; L125-W132 HydrophobicContact CB-CH2 4.22Å; L125-W132 HydrophobicContact CB-CZ3 3.83Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.4Å; L125-W132 HydrophobicContact CD1-CH2 4.21Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.41Å; L125-A152 HydrophobicContact CD1-CB 3.9Å; L125-L155 HydrophobicContact CD2-CB 4.2Å; L125-L155 HydrophobicContact CD2-CD1 4.34Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å
126N98.7Very high98.5Very high43 Ų4357.7 Ų57.723%0.2332%0.32CS..  trans-73.6164.3180-66.6-27000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.23Å; N126-D128 VanDerWaalsContact O-N 3.12Å; N126-L129 PolarHBondContact O-N 2.96Å; N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.29Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.43Å; N126-W132 PolarHBondContact ND2-N 3.41Å; N126-T133 PolarHBondContact ND2-OG1 3.45Å; N126-T133 WeakPolarHBondContact OD1-CB 3.43Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
127E97.7Very high98.4Very high136 Ų13662 Ų6264%0.63635%0.345SS*.THydrogen-bonded Turntrans-60.9-22.7-178.6-67.6179.1-158.200113.8R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.44Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.58Å; R110-E127 IonicContact NH1-OE1 3.44Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 2.65Å; R110-E127 PolarHBondContact NH1-OE2 3Å; R110-E127 IonicContact NH2-OE1 2.83Å; R110-E127 PolarHBondContact NH2-OE1 3.42Å; E127-L129 PolarHBondContact O-N 3.24Å
128D97.8Very high98.4Very high79 Ų7961.8 Ų61.842%0.42235%0.345SS..THydrogen-bonded Turntrans-70.4-8.4174.568.75000113.5N126 R130 S131N126-D128 PolarHBondContact O-N 3.23Å; N126-D128 VanDerWaalsContact O-N 3.12Å; D128-R130 WeakPolarHBondContact O-CG 3.41Å; D128-R130 PolarHBondContact O-N 2.87Å; D128-R130 PolarHBondContact OD1-N 3.28Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.92Å; D128-S131 PolarHBondContact OD1-OG 2.93Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.37Å; D128-S131 PolarHBondContact OD2-OG 3.16Å
129L98.2Very high98.4Very high9 Ų958.7 Ų58.75%0.04733%0.329CS..SBendtrans53.129.3-175.1-53.1-177.7000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.2Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; N126-L129 PolarHBondContact O-N 2.96Å; E127-L129 PolarHBondContact O-N 3.24Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L129-E160 HydrophobicContact CD1-CG 4.43Å
130R97.8Very high98.4Very high165 Ų16559.4 Ų59.462%0.62332%0.316SS*.SBendtrans-135.2-33.9-174.6-70.8169.5-173.6-115.49.6112.5D128 A152D128-R130 WeakPolarHBondContact O-CG 3.41Å; D128-R130 PolarHBondContact O-N 2.87Å; D128-R130 PolarHBondContact OD1-N 3.28Å; R130-A152 WeakPolarHBondContact O-CB 3.38Å
131S98.3Very high98.4Very high40 Ų4054.5 Ų54.528%0.2830%0.296SS..  trans-113.6164.7-177.264.50000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.29Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.43Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.92Å; D128-S131 PolarHBondContact OD1-OG 2.93Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.37Å; D128-S131 PolarHBondContact OD2-OG 3.16Å
132W98.8Very high98.4Very high12 Ų1249.5 Ų49.55%0.04527%0.271CS..EExtended strand (participates in β ladder)trans-122.3147.1-177.6-60.889.4000110.8I123 A124 L125 N126 Q143 L146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.49Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; A124-W132 CarbonylContact O-C 3.55Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; L125-W132 HydrophobicContact CB-CE3 4.08Å; L125-W132 HydrophobicContact CB-CH2 4.22Å; L125-W132 HydrophobicContact CB-CZ3 3.83Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.4Å; L125-W132 HydrophobicContact CD1-CH2 4.21Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.41Å; N126-W132 PolarHBondContact ND2-N 3.41Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.93Å; W132-L146 HydrophobicContact CD2-CD1 3.98Å; W132-L146 HydrophobicContact CE3-CD1 4.03Å; W132-L146 HydrophobicContact CH2-CD1 3.77Å; W132-L146 HydrophobicContact CZ2-CB 4.24Å; W132-L146 HydrophobicContact CZ2-CD1 3.73Å; W132-L146 HydrophobicContact CZ3-CD1 3.93Å; W132-V151 HydrophobicContact CZ2-CB 4.42Å; W132-V151 HydrophobicContact CZ2-CG1 4.29Å; W132-A152 HydrophobicContact CZ2-CB 4.36Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.83Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å
133T98.8Very high98.4Very high80 Ų8051 Ų5149%0.49128%0.278SS..EExtended strand (participates in β ladder)trans-108.8115.4166.2-65.20000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.47Å; I123-T133 WeakPolarHBondContact CG1-O 3.44Å; A124-T133 PolarHBondContact N-O 2.65Å; A124-T133 PolarHBondContact O-N 3.06Å; N126-T133 PolarHBondContact ND2-OG1 3.45Å; N126-T133 WeakPolarHBondContact OD1-CB 3.43Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
134A98.7Very high98.4Very high22 Ų2257.9 Ų57.918%0.18230%0.304CS..EExtended strand (participates in β ladder)trans-93.7133.1174.200000110.3A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.97Å; A134-Q143 HydrophobicContact CB-CB 4.38Å
135A98.6Very high98.3Very high59 Ų5962 Ų6249%0.48832%0.316SS..SBendtrans-75.9-31-176.200000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.31Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 3.35Å
136D98.4Very high98.3Very high56 Ų5663 Ų6330%0.29932%0.321SS..SBendtrans-151.4-174.9-178.966.722.3000113.3Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.34Å; Y84-D136 PolarHBondContact OH-OD1 3.48Å; Y84-D136 PolarHBondContact OH-OD2 3.12Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 2.87Å; D136-A138 WeakPolarHBondContact OD1-CA 3.34Å; D136-A138 WeakPolarHBondContact OD1-CB 2.99Å; D136-A138 PolarHBondContact OD1-N 2.82Å; D136-A139 PolarHBondContact O-N 3.19Å; D136-A139 PolarHBondContact OD1-N 2.64Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 2.83Å
137T98Very high98.3Very high110 Ų11065.3 Ų65.368%0.67533%0.331SS*.Hα-helixtrans-66.6-29.4-178.351.90000113.4
138A97.8Very high98.3Very high6 Ų663 Ų635%0.0534%0.335CS..Hα-helixtrans-70.3-44.3173.800000110.2Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.11Å; Y84-A138 HydrophobicContact CD2-CB 4.5Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å; Y122-A138 HydrophobicContact CE2-CB 4.5Å; Y122-A138 PolarHBondContact OH-O 2.83Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 2.87Å; D136-A138 WeakPolarHBondContact OD1-CA 3.34Å; D136-A138 WeakPolarHBondContact OD1-CB 2.99Å; D136-A138 PolarHBondContact OD1-N 2.82Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.01Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 2.89Å
139A98.5Very high98.3Very high0 Ų062 Ų620%034%0.338CS..Hα-helixtrans-61-33175.100000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.75Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.42Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.19Å; D136-A139 PolarHBondContact OD1-N 2.64Å; A139-I141 PolarHBondContact O-N 2.96Å; A139-T142 WeakPolarHBondContact O-CB 3.48Å; A139-T142 PolarHBondContact O-N 2.99Å; A139-Q143 PolarHBondContact O-N 3.37Å
140Q98.7Very high98.3Very high76 Ų7669.2 Ų69.236%0.35537%0.365SS..Hα-helixtrans-61.2-27.9173.9-73.1173.9900113A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.97Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 2.83Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.01Å; Q140-Q143 PolarHBondContact O-N 2.91Å; Q140-R144 WeakPolarHBondContact O-CG 3.36Å; Q140-R144 PolarHBondContact O-N 3.36Å; Q140-R144 VanDerWaalsContact O-N 3.15Å
141I98.2Very high98.3Very high60 Ų6063 Ų6331%0.30835%0.345SS..Hα-helixtrans-64.9-45.1173.5-58.4170.8000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4.21Å; Y83-I141 HydrophobicContact CE2-CB 4.31Å; Y83-I141 HydrophobicContact CE2-CG2 4.05Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 2.89Å; A139-I141 PolarHBondContact O-N 2.96Å; I141-K145 WeakPolarHBondContact O-CG 3.22Å; I141-K145 PolarHBondContact O-N 3.36Å
142T98.1Very high98.4Very high29 Ų2961.4 Ų61.418%0.17833%0.334CS..Hα-helixtrans-64.2-46.5174.9-68.60000111Y122 I123 A139 R144 K145 L146Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.29Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-T142 HydrophobicContact CG2-CG2 4.48Å; A139-T142 WeakPolarHBondContact O-CB 3.48Å; A139-T142 PolarHBondContact O-N 2.99Å; T142-R144 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 3.25Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 2.86Å; T142-L146 HydrophobicContact CG2-CD1 3.8Å; T142-L146 HydrophobicContact CG2-CG 3.96Å; T142-L146 WeakPolarHBondContact O-CG 3.21Å; T142-L146 PolarHBondContact O-N 3.35Å
143Q98.7Very high98.3Very high41 Ų4166.3 Ų66.319%0.19236%0.358CS..Hα-helixtrans-50.9-52.1179.2177.3173.29.800112.1I123 W132 A134 A139 Q140 K145 L146 E147I123-Q143 HydrophobicContact CD1-CB 3.81Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.93Å; A134-Q143 HydrophobicContact CB-CB 4.38Å; A139-Q143 PolarHBondContact O-N 3.37Å; Q140-Q143 PolarHBondContact O-N 2.91Å; Q143-K145 VanDerWaalsContact C-N 3.25Å; Q143-K145 PolarHBondContact O-N 2.76Å; Q143-L146 PolarHBondContact O-N 3.4Å; Q143-L146 VanDerWaalsContact O-N 3.1Å; Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.28Å; Q143-E147 PolarHBondContact NE2-OE1 3.5Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 3.03Å
144R98.6Very high98.3Very high149 Ų14968.7 Ų68.756%0.56236%0.363SS*.Hα-helixtrans-58.5-36.9179.8-68.2170.8-167.6140.27.9112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.36Å; Q140-R144 PolarHBondContact O-N 3.36Å; Q140-R144 VanDerWaalsContact O-N 3.15Å; T142-R144 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 3.25Å; R144-A148 VanDerWaalsContact O-CB 3.28Å; R144-A148 WeakPolarHBondContact O-CB 3.21Å; R144-A148 PolarHBondContact O-N 3.44Å
145K97.9Very high98.2Very high116 Ų11669.3 Ų69.350%0.50436%0.363SS..Hα-helixtrans-68.8-43.7176.6-68.5178177.2-1750111.7Y83 I141 T142 Q143 E147 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.13Å; I141-K145 WeakPolarHBondContact O-CG 3.22Å; I141-K145 PolarHBondContact O-N 3.36Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 2.86Å; Q143-K145 VanDerWaalsContact C-N 3.25Å; Q143-K145 PolarHBondContact O-N 2.76Å; K145-E147 VanDerWaalsContact C-N 3.35Å; K145-A148 PolarHBondContact O-N 3.02Å; K145-A149 WeakPolarHBondContact O-CB 3.31Å; K145-A149 PolarHBondContact O-N 3.14Å
146L98.2Very high98.2Very high34 Ų3470 Ų7018%0.17835%0.353CS..Hα-helixtrans-64.9-40.3178.8-63.2-178.7000111.5I123 W132 T142 Q143 A149 R150 V151I123-L146 HydrophobicContact CD1-CD1 3.97Å; W132-L146 HydrophobicContact CD2-CD1 3.98Å; W132-L146 HydrophobicContact CE3-CD1 4.03Å; W132-L146 HydrophobicContact CH2-CD1 3.77Å; W132-L146 HydrophobicContact CZ2-CB 4.24Å; W132-L146 HydrophobicContact CZ2-CD1 3.73Å; W132-L146 HydrophobicContact CZ3-CD1 3.93Å; T142-L146 HydrophobicContact CG2-CD1 3.8Å; T142-L146 HydrophobicContact CG2-CG 3.96Å; T142-L146 WeakPolarHBondContact O-CG 3.21Å; T142-L146 PolarHBondContact O-N 3.35Å; Q143-L146 PolarHBondContact O-N 3.4Å; Q143-L146 VanDerWaalsContact O-N 3.1Å; L146-A149 CarbonylContact O-C 3.46Å; L146-A149 PolarHBondContact O-N 3.47Å; L146-R150 PolarHBondContact O-N 3.32Å; L146-V151 HydrophobicContact CB-CB 4.21Å; L146-V151 HydrophobicContact CB-CG2 4.36Å; L146-V151 HydrophobicContact CD2-CB 3.94Å; L146-V151 HydrophobicContact CD2-CG1 4.06Å; L146-V151 HydrophobicContact CD2-CG2 3.72Å; L146-V151 PolarHBondContact O-N 2.86Å
147E98.5Very high98.2Very high92 Ų9270.4 Ų70.443%0.4337%0.365SS..Hα-helixtrans-65.8-48175.9-72.1169.7173.600111.4Q143 K145 A149 R150Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.28Å; Q143-E147 PolarHBondContact NE2-OE1 3.5Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 3.03Å; K145-E147 VanDerWaalsContact C-N 3.35Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.5Å; E147-R150 PolarHBondContact O-N 2.85Å
148A98.4Very high98.2Very high89 Ų8968 Ų6874%0.73634%0.343SS*.Hα-helixtrans-60.1-37177.400000112.6R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.28Å; R144-A148 WeakPolarHBondContact O-CB 3.21Å; R144-A148 PolarHBondContact O-N 3.44Å; K145-A148 PolarHBondContact O-N 3.02Å; A148-R150 VanDerWaalsContact C-N 3.34Å
149A98.1Very high98.3Very high58 Ų5867.8 Ų67.848%0.47934%0.341SS..THydrogen-bonded Turntrans-88.33177.300000114K145 L146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.31Å; K145-A149 PolarHBondContact O-N 3.14Å; L146-A149 CarbonylContact O-C 3.46Å; L146-A149 PolarHBondContact O-N 3.47Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.5Å; A149-V151 HydrophobicContact CB-CG2 3.94Å; A149-V151 PolarHBondContact O-N 3.47Å
150R97.9Very high98.3Very high160 Ų16072.1 Ų72.160%0.60436%0.362SS*.THydrogen-bonded Turntrans51.338.9-178.9-57.7-176.7175.7-153.54.1113.9L146 E147 A148 A152 E153L146-R150 PolarHBondContact O-N 3.32Å; E147-R150 PolarHBondContact O-N 2.85Å; A148-R150 VanDerWaalsContact C-N 3.34Å; R150-A152 PolarHBondContact O-N 3.2Å; R150-E153 HydrophobicContact CB-CG 4.35Å; R150-E153 IonicContact NH1-OE1 3.96Å; R150-E153 IonicContact NH1-OE2 2.77Å; R150-E153 WeakPolarHBondContact O-CB 3.45Å; R150-E153 PolarHBondContact O-N 3.48Å; R150-E153 VanDerWaalsContact O-N 3.1Å
151V98.3Very high98.3Very high33 Ų3369.5 Ų69.520%0.236%0.355CS..Hα-helixtrans-63-30.5-175.6177.70000112.2W132 L146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.42Å; W132-V151 HydrophobicContact CZ2-CG1 4.29Å; L146-V151 HydrophobicContact CB-CB 4.21Å; L146-V151 HydrophobicContact CB-CG2 4.36Å; L146-V151 HydrophobicContact CD2-CB 3.94Å; L146-V151 HydrophobicContact CD2-CG1 4.06Å; L146-V151 HydrophobicContact CD2-CG2 3.72Å; L146-V151 PolarHBondContact O-N 2.86Å; A149-V151 HydrophobicContact CB-CG2 3.94Å; A149-V151 PolarHBondContact O-N 3.47Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 3.11Å; V151-Q154 PolarHBondContact O-N 2.98Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.2Å; V151-L155 PolarHBondContact O-N 3.23Å
152A98.4Very high98.2Very high8 Ų870.7 Ų70.77%0.06636%0.359CS..Hα-helixtrans-58.9-36.5176.100000112.5L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.9Å; R130-A152 WeakPolarHBondContact O-CB 3.38Å; W132-A152 HydrophobicContact CZ2-CB 4.36Å; R150-A152 PolarHBondContact O-N 3.2Å; A152-Q154 PolarHBondContact O-N 2.89Å; A152-L155 PolarHBondContact O-N 3.41Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 3.35Å
153E98.1Very high98.3Very high115 Ų11569.3 Ų69.354%0.53735%0.351SS..Hα-helixtrans-65.4-39.9178.2-63.6176.5-167.800111.5R150 V151 R156 A157R150-E153 HydrophobicContact CB-CG 4.35Å; R150-E153 IonicContact NH1-OE1 3.96Å; R150-E153 IonicContact NH1-OE2 2.77Å; R150-E153 WeakPolarHBondContact O-CB 3.45Å; R150-E153 PolarHBondContact O-N 3.48Å; R150-E153 VanDerWaalsContact O-N 3.1Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 3.11Å; E153-R156 PolarHBondContact O-N 3.28Å; E153-A157 PolarHBondContact O-N 3.44Å
154Q97.6Very high98.3Very high129 Ų12967.7 Ų67.760%0.60334%0.344SS*.Hα-helixtrans-67.7-45.1177.5-60.7175.940.900111.4V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 2.98Å; A152-Q154 PolarHBondContact O-N 2.89Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.12Å; Q154-A157 PolarHBondContact O-N 2.88Å; Q154-Y158 PolarHBondContact O-N 3.28Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155L98.1Very high98.2Very high36 Ų3666.7 Ų66.719%0.18835%0.345CS..Hα-helixtrans-63.8-41.3176.8-70.8174.1000111.3N113 L125 W132 V151 A152 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.21Å; L125-L155 HydrophobicContact CD2-CB 4.2Å; L125-L155 HydrophobicContact CD2-CD1 4.34Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.83Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.2Å; V151-L155 PolarHBondContact O-N 3.23Å; A152-L155 PolarHBondContact O-N 3.41Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 2.78Å; L155-Y158 PolarHBondContact O-N 2.91Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 2.87Å
156R98.4Very high98.3Very high73 Ų7364 Ų6428%0.27533%0.332SS..Hα-helixtrans-59.8-44.7175.4-176.6174.1178.2-138-15.6111.8L129 A152 E153 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 3.35Å; E153-R156 PolarHBondContact O-N 3.28Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.12Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.49Å; R156-L159 PolarHBondContact O-N 3.26Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 2.77Å; R156-E160 VanDerWaalsContact CZ-OE1 3.28Å; R156-E160 IonicContact CZ-OE2 3.88Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.77Å; R156-E160 PolarHBondContact NE-OE1 3.19Å; R156-E160 IonicContact NE-OE2 3.22Å; R156-E160 PolarHBondContact NE-OE2 3.01Å; R156-E160 IonicContact NH2-OE1 2.75Å; R156-E160 PolarHBondContact NH2-OE1 3.02Å; R156-E160 IonicContact NH2-OE2 2.82Å; R156-E160 PolarHBondContact NH2-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.03Å; R156-E160 PolarHBondContact O-N 3.23Å
157A98.5Very high98.3Very high65 Ų6562.4 Ų62.454%0.53732%0.324SS..Hα-helixtrans-59.2-42176.600000112.2E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.44Å; Q154-A157 PolarHBondContact O-N 2.88Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 2.78Å; A157-G161 PolarHBondContact O-N 2.82Å
158Y98.3Very high98.2Very high58 Ų5863.9 Ų63.923%0.22733%0.325CS..Hα-helixtrans-64.9-47.1173.7169.1-98.6000112.5Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.94Å; Y98-Y158 HydrophobicContact CD2-CE1 3.94Å; Y98-Y158 HydrophobicContact CE2-CE1 4.02Å; Q154-Y158 PolarHBondContact O-N 3.28Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 2.91Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.49Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-G161 PolarHBondContact O-N 3.41Å; Y158-E162 HydrophobicContact CD2-CB 3.89Å; Y158-E162 HydrophobicContact CE2-CB 4.1Å; Y158-E162 PolarHBondContact O-N 3.06Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 HydrophobicContact CE2-CB 4.44Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 3.4Å
159L98.6Very high98.1Very high2 Ų265.4 Ų65.41%0.0131%0.312CS..Hα-helixtrans-68.9-37-174.9-70.4168.4000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.43Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 2.87Å; R156-L159 PolarHBondContact O-N 3.26Å; L159-V164 WeakPolarHBondContact O-CG2 3.27Å
160E98.2Very high98.1Very high92 Ų9262.8 Ų62.843%0.4329%0.29SS..Hα-helixtrans-81.9-23.2176.7-69.2179.716800113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L129-E160 HydrophobicContact CD1-CG 4.43Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 2.77Å; R156-E160 VanDerWaalsContact CZ-OE1 3.28Å; R156-E160 IonicContact CZ-OE2 3.88Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.77Å; R156-E160 PolarHBondContact NE-OE1 3.19Å; R156-E160 IonicContact NE-OE2 3.22Å; R156-E160 PolarHBondContact NE-OE2 3.01Å; R156-E160 IonicContact NH2-OE1 2.75Å; R156-E160 PolarHBondContact NH2-OE1 3.02Å; R156-E160 IonicContact NH2-OE2 2.82Å; R156-E160 PolarHBondContact NH2-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.03Å; R156-E160 PolarHBondContact O-N 3.23Å
161G98.3Very high98Very high20 Ų2055.7 Ų55.721%0.20626%0.264CS..THydrogen-bonded Turntrans-108.7-100.2-177.700000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.82Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-G161 PolarHBondContact O-N 3.41Å; G161-C163 PolarHBondContact O-N 2.87Å; G161-C163 VanDerWaalsContact O-N 3.09Å; G161-V164 PolarHBondContact O-N 3.29Å; G161-E165 PolarHBondContact O-N 3.03Å
162E97.9Very high97.9Very high85 Ų8559.8 Ų59.840%0.39728%0.281SS..Hα-helixtrans-51.6-39.8-169.8-69-168.1-173.400113.4R61 Y158 V164 E165 W166R61-E162 IonicContact NH2-OE1 2.76Å; R61-E162 IonicContact NH2-OE2 2.91Å; R61-E162 PolarHBondContact NH2-OE2 3.26Å; Y158-E162 HydrophobicContact CD2-CB 3.89Å; Y158-E162 HydrophobicContact CE2-CB 4.1Å; Y158-E162 PolarHBondContact O-N 3.06Å; E162-V164 PolarHBondContact O-N 3.43Å; E162-E165 PolarHBondContact O-N 3.15Å; E162-W166 WeakPolarHBondContact O-CB 3.35Å; E162-W166 PolarHBondContact O-N 3.06Å
163C98.6Very high97.7Very high0 Ų061.2 Ų61.20%029%0.287CS..Hα-helixtrans-59.7-47.1179.2-170.90000111.8M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.4Å; C100-C163 PolarHBondContact N-SG 3.04Å; C100-C163 WeakPolarHBondContact SG-CB 3.42Å; C100-C163 PolarHBondContact SG-O 3.06Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.32Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 HydrophobicContact CE2-CB 4.44Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 3.4Å; G161-C163 PolarHBondContact O-N 2.87Å; G161-C163 VanDerWaalsContact O-N 3.09Å; C163-L167 WeakPolarHBondContact O-CB 3.4Å; C163-L167 PolarHBondContact O-N 3.24Å
164V98.6Very high97.5Very high8 Ų855.8 Ų55.85%0.04826%0.263CS..Hα-helixtrans-68.7-41.2-179.9173.50000110.7V102 G106 L108 L159 G161 E162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; L108-V164 HydrophobicContact CB-CG2 4.02Å; L108-V164 HydrophobicContact CD1-CG2 3.93Å; L159-V164 WeakPolarHBondContact O-CG2 3.27Å; G161-V164 PolarHBondContact O-N 3.29Å; E162-V164 PolarHBondContact O-N 3.43Å; V164-L167 PolarHBondContact O-N 3.48Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 2.88Å
165E98.4Very high97.2Very high127 Ų12754.7 Ų54.759%0.59326%0.256SS*.Hα-helixtrans-62.1-48.1178.5-69.3176.9176.400111.8G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.03Å; E162-E165 PolarHBondContact O-N 3.15Å; E165-R168 PolarHBondContact O-N 3.24Å; E165-R169 PolarHBondContact O-N 3Å
166W98.1Very high96.8Very high61 Ų6160.5 Ų60.523%0.23128%0.282CS..Hα-helixtrans-66.4-41.5177.5-82110.6000112.5M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.47Å; Y58-W166 AromaticContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CZ2 4.16Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.38Å; Y58-W166 AromaticContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CZ2 4.33Å; Y58-W166 AromaticContact CE2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CZ3 3.82Å; E162-W166 WeakPolarHBondContact O-CB 3.35Å; E162-W166 PolarHBondContact O-N 3.06Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.34Å; W166-R169 PolarHBondContact O-N 2.91Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE1 3.43Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-OH 3.24Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.24Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.03Å
167L98.4Very high96.2Very high0 Ų061 Ų610%029%0.293CS..Hα-helixtrans-58.6-44.4175.6175.452.4000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 WeakPolarHBondContact O-CB 3.4Å; C163-L167 PolarHBondContact O-N 3.24Å; V164-L167 PolarHBondContact O-N 3.48Å; L167-R169 PolarHBondContact O-N 3.1Å; L167-Y170 PolarHBondContact O-N 2.96Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 WeakPolarHBondContact O-CB 3.42Å; L167-L171 WeakPolarHBondContact O-CG 3.42Å; L167-L171 PolarHBondContact O-N 3.22Å
168R97.1Very high95.6Very high122 Ų12258.8 Ų58.846%0.4627%0.272SS..Hα-helixtrans-61.2-43.6175.5-71.9172.4-177.7-176.41.4112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.29Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.81Å; G106-R168 PolarHBondContact O-NH2 2.76Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 2.88Å; E165-R168 PolarHBondContact O-N 3.24Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.34Å; R168-L171 PolarHBondContact O-N 3.1Å; R168-E172 PolarHBondContact O-N 3.5Å
169R97.1Very high94.8Very high122 Ų12260.1 Ų60.146%0.4628%0.28SS..Hα-helixtrans-60.4-46.9176.3179.4176.3173.3109-4.8111.5E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.72Å; E54-R169 IonicContact OE1-NE 3.69Å; E54-R169 PolarHBondContact OE1-NE 3.4Å; E54-R169 IonicContact OE1-NH2 3.54Å; E54-R169 PolarHBondContact OE1-NH2 3.02Å; E54-R169 IonicContact OE2-CZ 3.7Å; E54-R169 IonicContact OE2-NE 2.71Å; E54-R169 PolarHBondContact OE2-NE 2.72Å; E54-R169 IonicContact OE2-NH2 2.63Å; E54-R169 PolarHBondContact OE2-NH2 2.84Å; E165-R169 PolarHBondContact O-N 3Å; W166-R169 PolarHBondContact O-N 2.91Å; L167-R169 PolarHBondContact O-N 3.1Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 2.99Å; R169-E172 PolarHBondContact O-N 2.93Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.42Å; R169-N173 PolarHBondContact O-OD1 3.29Å
170Y97.1Very high93.5Very high2 Ų269.2 Ų69.21%0.00832%0.315CS..Hα-helixtrans-65.3-36.7179.1-61-29.5000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.71Å; F32-Y170 HydrophobicContact CE2-CE2 3.71Å; F32-Y170 AromaticContact CE2-CZ 3.93Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å; W50-Y170 HydrophobicContact CH2-CG 4.19Å; W50-Y170 AromaticContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD2 4.49Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; I51-Y170 HydrophobicContact CD1-CD1 3.71Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.26Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 2.91Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE1 3.43Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-OH 3.24Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.24Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.03Å; L167-Y170 PolarHBondContact O-N 2.96Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.23Å; Y170-N173 PolarHBondContact O-N 3.18Å; Y170-G174 PolarHBondContact O-N 3.31Å
171L96.7Very high91.3Very high12 Ų1273.1 Ų73.16%0.06336%0.362CS..Hα-helixtrans-65.2-34.6174.3-73.2168.3000112.7H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.63Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.39Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; V27-L171 HydrophobicContact CG1-CG 4.49Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 WeakPolarHBondContact O-CB 3.42Å; L167-L171 WeakPolarHBondContact O-CG 3.42Å; L167-L171 PolarHBondContact O-N 3.22Å; R168-L171 PolarHBondContact O-N 3.1Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 2.99Å; L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 WeakPolarHBondContact O-CB 3.41Å; L171-K175 PolarHBondContact O-N 2.77Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å; L171-Q179 PolarHBondContact O-NE2 3.31Å; L171-Q179 VanDerWaalsContact O-NE2 3.09Å
172E95.6Very high90.9Very high119 Ų11975.8 Ų75.856%0.55637%0.37SS*.Hα-helixtrans-72.9-47.5174.3-171.359.4-152.500111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.5Å; R169-E172 PolarHBondContact O-N 2.93Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.23Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 2.75Å
173N94.5Very high90.6Very high37 Ų3775.3 Ų75.320%0.19837%0.369CS..Hα-helixtrans-57.6-43.1176.9-64.6-3.2000111.7W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.45Å; Q53-N173 PolarHBondContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 2.94Å; E54-N173 PolarHBondContact OE1-ND2 3.1Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.42Å; R169-N173 PolarHBondContact O-OD1 3.29Å; Y170-N173 PolarHBondContact O-N 3.18Å
174G93.9Very high90.1Very high2 Ų279.4 Ų79.42%0.02139%0.389CS..THydrogen-bonded Turntrans-96.113.3-176.900000114.3Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.31Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.08Å; G174-E176 PolarHBondContact O-N 2.97Å; G174-E176 VanDerWaalsContact O-N 3.09Å; G174-T177 PolarHBondContact O-N 3.32Å; G174-T177 PolarHBondContact O-OG1 2.82Å; G174-L178 PolarHBondContact O-N 3.47Å
175K92Very high89.6Confident106 Ų10683.6 Ų83.646%0.46141%0.409SS..Hα-helixtrans-49.6-42.3-170.2-177.2175.4-175.4174.30113.8L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 WeakPolarHBondContact O-CB 3.41Å; L171-K175 PolarHBondContact O-N 2.77Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 2.75Å; K175-T177 PolarHBondContact O-N 3.02Å; K175-Q179 WeakPolarHBondContact O-CB 3.28Å; K175-Q179 PolarHBondContact O-N 3.04Å
176E87.8Confident89.1Confident157 Ų15780.9 Ų80.973%0.73440%0.398SS*.Hα-helixtrans-66.1-17.6179.6-65-170.2171.800114.1G174 R180G174-E176 PolarHBondContact O-N 2.97Å; G174-E176 VanDerWaalsContact O-N 3.09Å; E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.32Å; E176-R180 WeakPolarHBondContact O-CG 3.49Å; E176-R180 PolarHBondContact O-NE 3.46Å; E176-R180 PolarHBondContact O-NH2 3.49Å
177T86.5Confident88.5Confident85 Ų8582.3 Ų82.352%0.52141%0.409SS..Hα-helixtrans-115.2-41.5-176.353.70000112.6G174 K175G174-T177 PolarHBondContact O-N 3.32Å; G174-T177 PolarHBondContact O-OG1 2.82Å; K175-T177 PolarHBondContact O-N 3.02Å
178L85.5Confident87.8Confident18 Ų1888.1 Ų88.19%0.09444%0.438CS..Hα-helixtrans-84.1-22.9-174.4-62.4173.8000113.5V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.88Å; V27-L178 HydrophobicContact CG1-CD2 4.38Å; T30-L178 HydrophobicContact CG2-CD2 4.12Å; W50-L178 HydrophobicContact CD2-CD1 4.45Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å; G174-L178 PolarHBondContact O-N 3.47Å
179Q81.4Confident87Confident85 Ų8585.5 Ų85.540%0.39744%0.437SS..THydrogen-bonded Turntrans-110.619.1-177.4-57.2-178.319.500112.8L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.31Å; L171-Q179 VanDerWaalsContact O-NE2 3.09Å; K175-Q179 WeakPolarHBondContact O-CB 3.28Å; K175-Q179 PolarHBondContact O-N 3.04Å; Q179-A181 PolarHBondContact O-N 3Å
180R72.7Confident86.2Confident194 Ų19482.5 Ų82.573%0.73244%0.435SS*.  trans-73.8112.7169.1-71.5-170.6-177.3-176.36.8108.6E176E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.32Å; E176-R180 WeakPolarHBondContact O-CG 3.49Å; E176-R180 PolarHBondContact O-NE 3.46Å; E176-R180 PolarHBondContact O-NH2 3.49Å
181A50.9Low85.2Confident173 Ų17389.8 Ų89.8100%1.4347%0.473SS*.  trans-70.60167.500000111.1Q179Q179-A181 PolarHBondContact O-N 3Å

Retrieved 181 of 181 residues in 96.2 ms (Link to these results)

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