A0A068B2Y5_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B2Y5, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.9Very high98.2Very high96 Ų9638.5 Ų38.567%0.67121%0.205SC*.  0147.80-54.90000107.4V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.39Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.33Å
2H97.3Very high98.2Very high65 Ų6536.5 Ų36.530%0.30120%0.196SC..EExtended strand (participates in β ladder)trans-135.1163.1-178.6-65.3-78000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.78Å; H2-D28 IonicContact CG-OD2 3.77Å; H2-D28 IonicContact ND1-OD1 2.76Å; H2-D28 IonicContact ND1-OD2 3.65Å; H2-D28 PolarHBondContact ND1-OD2 2.95Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.86Å; H2-V102 PolarHBondContact O-N 2.84Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; H2-L171 HydrophobicContact CB-CD1 3.61Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å
3S98.4Very high98Very high12 Ų1239.4 Ų39.48%0.08420%0.203CC..EExtended strand (participates in β ladder)trans-137.9150.1178.159.90000111.8R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.39Å; S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.15Å; S3-D28 PolarHBondContact N-OD1 3.44Å; S3-D28 PolarHBondContact O-N 3.49Å; S3-C100 CarbonylContact C-O 3.59Å; S3-C100 VanDerWaalsContact CA-O 3.31Å; S3-C100 WeakPolarHBondContact CA-O 3.35Å; S3-D101 WeakPolarHBondContact CB-OD1 3.31Å
4M98.7Very high97.8Very high0 Ų040.4 Ų40.40%021%0.213CC..EExtended strand (participates in β ladder)trans-122.8128.8167.1-170167.462.100108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.04Å; M4-Y6 HydrophobicContact SD-CE2 4.01Å; M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.37Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.31Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.44Å; M4-C100 PolarHBondContact N-O 3.39Å; M4-C100 PolarHBondContact O-N 3.14Å; M4-C163 HydrophobicContact CE-CB 4.23Å; M4-C163 WeakPolarHBondContact CE-O 3.28Å; M4-C163 VanDerWaalsContact CE-SG 3.57Å; M4-W166 HydrophobicContact CE-CB 4.02Å; M4-W166 HydrophobicContact SD-CB 4.4Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.41Å; M4-Y170 HydrophobicContact SD-CD2 3.67Å; M4-Y170 HydrophobicContact SD-CE2 3.54Å; M4-Y170 VanDerWaalsContact SD-CE2 3.54Å
5R98.8Very high97.6Very high65 Ų6543.6 Ų43.625%0.24526%0.26CS..EExtended strand (participates in β ladder)trans-135.1134.5179.7-62.8-170-175.196.212.3111.5S3 F7 G25 Y26 M97 Y98 D101S3-R5 PolarHBondContact OG-NH1 3.39Å; R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.64Å; R5-F7 HydrophobicContact CB-CZ 4.03Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.3Å; R5-Y26 PolarHBondContact N-O 3.42Å; R5-Y26 PolarHBondContact O-N 3.06Å; R5-M97 HydrophobicContact CB-SD 4.43Å; R5-M97 HydrophobicContact CG-SD 4.19Å; R5-Y98 WeakPolarHBondContact CA-O 3.5Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NH2-OD1 2.74Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å
6Y98.9Very high97.4Very high7 Ų753.8 Ų53.83%0.02729%0.292CS..EExtended strand (participates in β ladder)trans-111138.4168.9-70.5-92.8000109.5M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.04Å; M4-Y6 HydrophobicContact SD-CE2 4.01Å; Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 HydrophobicContact CE2-CZ 4.44Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; Y6-V33 HydrophobicContact CE1-CG2 3.94Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.45Å; Y6-Y98 AromaticContact CD2-CE2 3.77Å; Y6-Y98 HydrophobicContact CD2-CE2 3.77Å; Y6-Y98 AromaticContact CD2-CZ 4Å; Y6-Y98 HydrophobicContact CG-CE2 4.09Å; Y6-Y98 AromaticContact CG-CZ 3.84Å; Y6-Y98 PolarHBondContact N-O 3.23Å; Y6-Y98 PolarHBondContact O-N 2.91Å; Y6-Y98 VanDerWaalsContact O-N 3.09Å
7F98.9Very high97.1Very high78 Ų7854.1 Ų54.134%0.34231%0.31SS..EExtended strand (participates in β ladder)trans-123119.7177.6-59-98.3000109.3R5 S23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.64Å; R5-F7 HydrophobicContact CB-CZ 4.03Å; F7-S23 WeakPolarHBondContact O-CA 3.22Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 3.33Å; F7-V24 PolarHBondContact O-N 2.82Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CD2-CE2 4.43Å; F7-Y26 HydrophobicContact CE2-CD2 4.01Å; F7-S96 WeakPolarHBondContact CA-O 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.84Å; F7-M97 HydrophobicContact CD1-CG 3.59Å; F7-M97 HydrophobicContact CE1-CB 3.92Å; F7-M97 HydrophobicContact CE1-CG 3.26Å; F7-M97 HydrophobicContact CE2-CG 4.48Å; F7-M97 HydrophobicContact CG-CG 4.35Å; F7-M97 HydrophobicContact CZ-CG 3.76Å
8Y98.8Very high97Very high13 Ų1356.2 Ų56.25%0.05132%0.317CS..EExtended strand (participates in β ladder)trans-105.6139.2175.5-64.1-5.8000109.3F21 I22 S23 M66 Y73 Q95 S96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.17Å; Y8-F21 HydrophobicContact CD2-CE2 4.13Å; Y8-F21 AromaticContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CE2-CZ 4.23Å; Y8-F21 HydrophobicContact CG-CE2 4.09Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.4Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.48Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.31Å; Y8-M66 HydrophobicContact CE1-CE 4.42Å; Y8-M66 HydrophobicContact CE1-SD 3.91Å; Y8-M66 WeakPolarHBondContact OH-CE 3.41Å; Y8-M66 PolarHBondContact OH-SD 2.78Å; Y8-Y73 AromaticContact CD2-CE2 3.66Å; Y8-Y73 HydrophobicContact CD2-CE2 3.66Å; Y8-Y73 AromaticContact CD2-CZ 3.86Å; Y8-Y73 HydrophobicContact CE2-CE2 4.48Å; Y8-Q95 CarbonylContact O-C 3.5Å; Y8-Q95 VanDerWaalsContact O-CA 3.23Å; Y8-Q95 WeakPolarHBondContact O-CA 3.37Å; Y8-S96 PolarHBondContact N-O 2.85Å; Y8-S96 PolarHBondContact O-N 2.84Å; Y8-Y98 HydrophobicContact CD2-CE1 4.26Å; Y8-Y98 AromaticContact CE1-CE1 3.99Å; Y8-Y98 HydrophobicContact CE1-CE1 3.99Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 AromaticContact CZ-CE1 3.63Å; Y8-Y98 AromaticContact CZ-CZ 3.93Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.31Å; Y8-Y98 PolarHBondContact OH-OH 3.41Å
9T98.9Very high97.1Very high37 Ų3754.4 Ų54.423%0.22731%0.308CS..EExtended strand (participates in β ladder)trans-136.5123174.4-61.50000108.8V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.94Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; T9-I22 PolarHBondContact N-O 3.14Å; T9-I22 PolarHBondContact O-N 3.44Å; T9-T93 HydrophobicContact CG2-CG2 4.09Å; T9-Q95 HydrophobicContact CG2-CG 4Å
10S98.8Very high97.1Very high1 Ų156.4 Ų56.41%0.00731%0.31CS..EExtended strand (participates in β ladder)trans-119.4122.9173.1-164.60000110.3R20 L77 T93 L94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.39Å; S10-L77 WeakPolarHBondContact OG-CD1 3.34Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 WeakPolarHBondContact O-CA 3.28Å; S10-L94 PolarHBondContact N-O 2.86Å; S10-L94 PolarHBondContact O-N 2.87Å
11V98.6Very high97.2Very high49 Ų4953.8 Ų53.830%0.29730%0.296SS..EExtended strand (participates in β ladder)trans-117.4115.9-177.9-173.30000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.94Å; V11-P19 CarbonylContact O-C 3.55Å; V11-P19 WeakPolarHBondContact O-CA 3.05Å; V11-P19 WeakPolarHBondContact O-CB 3.42Å; V11-R20 PolarHBondContact N-O 3.38Å; V11-R20 PolarHBondContact O-N 3.16Å; V11-H92 WeakPolarHBondContact CA-O 3.18Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å
12S98.1Very high97.4Very high15 Ų1551 Ų5111%0.10527%0.273CS..  trans-70.3143.5173.975.70000110.6S91 H92S12-S91 WeakPolarHBondContact O-CB 3.28Å; S12-S91 PolarHBondContact O-OG 2.87Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 2.81Å; S12-H92 PolarHBondContact OG-O 2.78Å
13R96.6Very high97.5Very high74 Ų7447.9 Ų47.928%0.27926%0.259SS..  trans-136.973.6-178.454.3175177.3-160.7-12111.2G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.81Å; R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 WeakPolarHBondContact CD-O 3.21Å; R13-R16 HydrophobicContact CG-CB 4.11Å; R13-R16 PolarHBondContact NE-O 3.37Å; R13-R16 VanDerWaalsContact NE-O 3.15Å; R13-R16 WeakPolarHBondContact O-CA 3.28Å; R13-R16 PolarHBondContact O-N 2.75Å; R13-E18 VanDerWaalsContact CZ-O 3.27Å; R13-E18 PolarHBondContact NE-O 2.93Å; R13-E18 PolarHBondContact NH2-O 3.26Å; R13-D38 IonicContact CZ-OD1 3.57Å; R13-D38 IonicContact CZ-OD2 3.27Å; R13-D38 IonicContact NH1-OD1 3.25Å; R13-D38 PolarHBondContact NH1-OD1 3.22Å; R13-D38 IonicContact NH1-OD2 2.87Å; R13-D38 PolarHBondContact NH1-OD2 3.27Å; R13-D38 IonicContact NH2-OD1 3.32Å; R13-D38 PolarHBondContact NH2-OD1 2.89Å; R13-D38 IonicContact NH2-OD2 2.77Å
14P95Very high97.5Very high54 Ų5448.3 Ų48.335%0.35126%0.261SS..THydrogen-bonded Turntrans-49.8131.8-177.2-27.235.2000112.4R16 E88 G90P14-R16 PolarHBondContact O-N 2.76Å; P14-E88 VanDerWaalsContact CB-O 3.25Å; P14-E88 WeakPolarHBondContact CB-O 3.37Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å; P14-G90 WeakPolarHBondContact CG-O 3.12Å
15G94.1Very high97.5Very high88 Ų8848.3 Ų48.391%0.90726%0.261SS*.THydrogen-bonded Turntrans74.21.4-17700000115.8R13R13-G15 PolarHBondContact O-N 2.81Å
16R94.3Very high97.5Very high207 Ų20748.6 Ų48.678%0.78126%0.263SS*.SBendtrans-123.923.4179.7-58.1-174.1-178177.21.4113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 WeakPolarHBondContact CD-O 3.21Å; R13-R16 HydrophobicContact CG-CB 4.11Å; R13-R16 PolarHBondContact NE-O 3.37Å; R13-R16 VanDerWaalsContact NE-O 3.15Å; R13-R16 WeakPolarHBondContact O-CA 3.28Å; R13-R16 PolarHBondContact O-N 2.75Å; P14-R16 PolarHBondContact O-N 2.76Å
17G92.9Very high97.5Very high58 Ų5848.3 Ų48.360%0.59826%0.261SS*.SBendtrans93-159.5178.500000113.7
18E95.6Very high97.4Very high92 Ų9246.4 Ų46.443%0.4326%0.255SS..SBendtrans-69.2154.6-176.5-64.1-54.6158.700113R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.27Å; R13-E18 PolarHBondContact NE-O 2.93Å; R13-E18 PolarHBondContact NH2-O 3.26Å; E18-R20 PolarHBondContact O-N 3.02Å; E18-R74 IonicContact OE1-CZ 2.76Å; E18-R74 VanDerWaalsContact OE1-CZ 3.26Å; E18-R74 IonicContact OE1-NE 3.63Å; E18-R74 IonicContact OE1-NH1 3.78Å; E18-R74 IonicContact OE1-NH2 2.65Å; E18-R74 PolarHBondContact OE1-NH2 3.33Å; E18-R74 WeakPolarHBondContact OE2-CD 3.22Å; E18-R74 IonicContact OE2-CZ 3.08Å; E18-R74 IonicContact OE2-NE 2.78Å; E18-R74 PolarHBondContact OE2-NE 2.89Å; E18-R74 IonicContact OE2-NH1 3.73Å; E18-R74 IonicContact OE2-NH2 3.61Å; E18-R74 PolarHBondContact OE2-NH2 2.85Å
19P97.8Very high97.3Very high23 Ų2353 Ų5315%0.14929%0.291CS..PPolyproline II helixtrans-51.5136.1173.4-25.434.6000111.8V11 R74 L77V11-P19 CarbonylContact O-C 3.55Å; V11-P19 WeakPolarHBondContact O-CA 3.05Å; V11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.76Å
20R98.5Very high97.2Very high93 Ų9353.8 Ų53.835%0.35130%0.296SS..EExtended strand (participates in β ladder)trans-76.1127.2172.4-176.1-178.4-176.7-179-0.7108.3S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.39Å; V11-R20 PolarHBondContact N-O 3.38Å; V11-R20 PolarHBondContact O-N 3.16Å; E18-R20 PolarHBondContact O-N 3.02Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; R20-D36 IonicContact CZ-OD1 3.91Å; R20-D36 IonicContact CZ-OD2 2.88Å; R20-D36 IonicContact NE-OD1 3.84Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.64Å; R20-D36 IonicContact NH2-OD1 2.78Å; R20-D36 PolarHBondContact NH2-OD1 2.89Å; R20-D36 IonicContact NH2-OD2 3.22Å; R20-D36 PolarHBondContact NH2-OD2 2.79Å; R20-S37 WeakPolarHBondContact CA-OG 3.18Å; R20-D38 VanDerWaalsContact CD-OD2 3.3Å; R20-D38 WeakPolarHBondContact CD-OD2 3.44Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.41Å
21F98.8Very high97.1Very high2 Ų256.2 Ų56.21%0.00931%0.307CS..EExtended strand (participates in β ladder)trans-111.7128176.2-179.9-95.8000110Y8 T9 F35 S37 M66 A70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.17Å; Y8-F21 HydrophobicContact CD2-CE2 4.13Å; Y8-F21 AromaticContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CE2-CZ 4.23Å; Y8-F21 HydrophobicContact CG-CE2 4.09Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; F21-F35 AromaticContact CD1-CD1 3.84Å; F21-F35 HydrophobicContact CD1-CD1 3.84Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; F21-S37 PolarHBondContact N-OG 2.94Å; F21-S37 PolarHBondContact O-N 2.88Å; F21-S37 PolarHBondContact O-OG 3.42Å; F21-M66 HydrophobicContact CE1-SD 4.3Å; F21-A70 HydrophobicContact CB-CB 3.78Å; F21-A70 HydrophobicContact CD1-CB 3.78Å; F21-A70 HydrophobicContact CD2-CB 4.34Å; F21-A70 HydrophobicContact CE1-CB 4.47Å; F21-A70 HydrophobicContact CG-CB 3.7Å; F21-Y73 HydrophobicContact CD2-CD2 4.43Å; F21-Y73 HydrophobicContact CD2-CG 4.08Å; F21-Y73 HydrophobicContact CE2-CD1 4.29Å; F21-Y73 AromaticContact CE2-CD2 3.74Å; F21-Y73 HydrophobicContact CE2-CD2 3.74Å; F21-Y73 HydrophobicContact CE2-CE2 4.21Å; F21-Y73 AromaticContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CE2-CG 3.79Å
22I98.8Very high97.1Very high37 Ų3753.9 Ų53.919%0.1929%0.293CS..EExtended strand (participates in β ladder)trans-124.8133.1175.6-58.1174.6000107.7Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.4Å; T9-I22 PolarHBondContact N-O 3.14Å; T9-I22 PolarHBondContact O-N 3.44Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; I22-V24 HydrophobicContact CG2-CG1 4.29Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å
23S98.8Very high97.1Very high0 Ų053.1 Ų53.10%029%0.288CS..EExtended strand (participates in β ladder)trans-119140.2167.5166.50000109F7 Y8 R34 F35 M66F7-S23 WeakPolarHBondContact O-CA 3.22Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.48Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.31Å; S23-R34 WeakPolarHBondContact O-CA 3.41Å; S23-F35 PolarHBondContact N-O 3.42Å; S23-F35 PolarHBondContact O-N 2.88Å; S23-M66 WeakPolarHBondContact CB-SD 3.31Å; S23-M66 PolarHBondContact OG-SD 3.29Å; S23-M66 VanDerWaalsContact OG-SD 3.4Å
24V98.9Very high97.2Very high22 Ų2252.7 Ų52.713%0.13329%0.286CS..EExtended strand (participates in β ladder)trans-136.1137.1169.3-64.30000109.8Y6 F7 I22 Y26 Q31 R34Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 3.33Å; F7-V24 PolarHBondContact O-N 2.82Å; I22-V24 HydrophobicContact CG2-CG1 4.29Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.13Å
25G98.8Very high97.4Very high0 Ų050.2 Ų50.20%027%0.27CS..EExtended strand (participates in β ladder)trans-113.3139.5176.600000111.5R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.3Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.29Å; G25-V33 PolarHBondContact N-O 3.32Å; G25-V33 VanDerWaalsContact N-O 3.1Å
26Y98.8Very high97.7Very high71 Ų7147.1 Ų47.128%0.27823%0.233SC..EExtended strand (participates in β ladder)trans-125.6138.3178-74.3-101.4000110.9M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.37Å; R5-Y26 PolarHBondContact N-O 3.42Å; R5-Y26 PolarHBondContact O-N 3.06Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CD2-CE2 4.43Å; F7-Y26 HydrophobicContact CE2-CD2 4.01Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.55Å; Y26-Q31 HydrophobicContact CE1-CG 4.27Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 3.98Å
27V98.3Very high97.9Very high0 Ų038.9 Ų38.90%021%0.206CC..EExtended strand (participates in β ladder)trans-108.4120.5158.4171.90000106S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.15Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; V27-D29 PolarHBondContact O-N 3.13Å; V27-T30 PolarHBondContact N-O 3.16Å; V27-T30 PolarHBondContact O-N 3.2Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; V27-F32 HydrophobicContact CG2-CG 4.48Å; V27-W50 HydrophobicContact CB-CH2 4.26Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.76Å; V27-L167 HydrophobicContact CG2-CD1 4.26Å; V27-Y170 HydrophobicContact CG2-CD2 3.92Å; V27-Y170 HydrophobicContact CG2-CG 4.38Å; V27-L171 HydrophobicContact CG1-CD2 3.96Å; V27-L171 HydrophobicContact CG1-CG 4.45Å; V27-L178 HydrophobicContact CG1-CD1 4.2Å
28D96.6Very high98.1Very high38 Ų3839.4 Ų39.420%0.20320%0.195CC..THydrogen-bonded Turntrans48.5-122.7-164.6-58.2-39.7000110.4H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.78Å; H2-D28 IonicContact CG-OD2 3.77Å; H2-D28 IonicContact ND1-OD1 2.76Å; H2-D28 IonicContact ND1-OD2 3.65Å; H2-D28 PolarHBondContact ND1-OD2 2.95Å; S3-D28 PolarHBondContact N-OD1 3.44Å; S3-D28 PolarHBondContact O-N 3.49Å
29D95.8Very high98.2Very high152 Ų15236.8 Ų36.881%0.81319%0.19SC*.THydrogen-bonded Turntrans-97.410178.8-60.8-51.5000113V27V27-D29 PolarHBondContact O-N 3.13Å
30T96.8Very high98.2Very high54 Ų5441.3 Ų41.333%0.33123%0.229SC..EExtended strand (participates in β ladder)trans-103.9115.5-178-590000111.4Y26 V27 F32Y26-T30 WeakPolarHBondContact CA-O 3.44Å; V27-T30 PolarHBondContact N-O 3.16Å; V27-T30 PolarHBondContact O-N 3.2Å; T30-F32 PolarHBondContact O-N 2.76Å
31Q98.3Very high98.1Very high51 Ų5140.3 Ų40.324%0.23824%0.236CC..EExtended strand (participates in β ladder)trans-66.1128172.5-166.3-177.7-5.700110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.55Å; Y26-Q31 HydrophobicContact CE1-CG 4.27Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 3.98Å; Q31-V33 PolarHBondContact NE2-O 3.42Å; Q31-V33 VanDerWaalsContact NE2-O 3.13Å; Q31-R47 HydrophobicContact CG-CB 4.12Å; Q31-R47 HydrophobicContact CG-CG 4.36Å; Q31-R47 CarbonylContact O-C 3.49Å
32F98.2Very high98.1Very high0 Ų042 Ų420%025%0.248CC..EExtended strand (participates in β ladder)trans-118.8-23.6-178.576-80.7000114.3M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.31Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 HydrophobicContact CE2-CZ 4.44Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.29Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; V27-F32 HydrophobicContact CG2-CG 4.48Å; T30-F32 PolarHBondContact O-N 2.76Å; F32-R47 PolarHBondContact O-N 2.98Å; F32-A48 HydrophobicContact CB-CB 4.14Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.15Å; F32-W50 AromaticContact CD2-CH2 3.67Å; F32-W50 HydrophobicContact CD2-CH2 3.67Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.04Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.04Å; F32-Y170 AromaticContact CE2-CE2 3.56Å; F32-Y170 HydrophobicContact CE2-CE2 3.56Å; F32-Y170 AromaticContact CE2-CZ 3.83Å; F32-Y170 HydrophobicContact CZ-CD2 4.12Å; F32-Y170 AromaticContact CZ-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CE2 3.7Å
33V98.7Very high98.1Very high0 Ų046.8 Ų46.80%026%0.263CS..EExtended strand (participates in β ladder)trans-141.1158.7176.5-68.70000112.7Y6 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.94Å; G25-V33 PolarHBondContact N-O 3.32Å; G25-V33 VanDerWaalsContact N-O 3.1Å; Q31-V33 PolarHBondContact NE2-O 3.42Å; Q31-V33 VanDerWaalsContact NE2-O 3.13Å; V33-E44 HydrophobicContact CB-CG 4.12Å; V33-E44 WeakPolarHBondContact CB-OE1 3.49Å; V33-E44 HydrophobicContact CG1-CG 4.32Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.45Å; V33-E45 WeakPolarHBondContact CA-O 3.25Å; V33-I51 HydrophobicContact CG1-CG1 4.16Å; V33-W59 HydrophobicContact CG1-CH2 4.15Å; V33-W59 HydrophobicContact CG1-CZ3 4.01Å
34R98.8Very high98Very high64 Ų6447 Ų4724%0.24226%0.264CS..EExtended strand (participates in β ladder)trans-152141.5176-179.5177.3173.488.35.5111.1S23 V24 D36 E44 E45 R47S23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.13Å; R34-D36 IonicContact CZ-OD2 3.77Å; R34-D36 IonicContact NH2-OD2 3.71Å; R34-D36 PolarHBondContact NH2-OD2 3.07Å; R34-E44 VanDerWaalsContact C-OE1 3.28Å; R34-E44 PolarHBondContact N-OE1 3.17Å; R34-E45 PolarHBondContact N-O 2.68Å; R34-E45 PolarHBondContact O-N 3.1Å; R34-R47 HydrophobicContact CB-CG 3.81Å
35F98.9Very high98Very high3 Ų349 Ų491%0.01327%0.272CS..EExtended strand (participates in β ladder)trans-124.6143.8162.8179.3-83.7000111F21 I22 S23 P42 R43 E44 M66 K67F21-F35 AromaticContact CD1-CD1 3.84Å; F21-F35 HydrophobicContact CD1-CD1 3.84Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å; S23-F35 PolarHBondContact N-O 3.42Å; S23-F35 PolarHBondContact O-N 2.88Å; F35-P42 HydrophobicContact CE1-CB 4.48Å; F35-P42 HydrophobicContact CE2-CB 3.89Å; F35-P42 HydrophobicContact CZ-CB 3.66Å; F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.41Å; F35-E44 WeakPolarHBondContact CB-OE2 3.33Å; F35-M66 HydrophobicContact CB-CB 4.12Å; F35-M66 HydrophobicContact CB-CG 3.76Å; F35-M66 HydrophobicContact CD1-CB 4.01Å; F35-M66 HydrophobicContact CD2-CB 3.51Å; F35-M66 HydrophobicContact CD2-CG 3.96Å; F35-M66 HydrophobicContact CE1-CB 4.28Å; F35-M66 HydrophobicContact CE2-CB 3.82Å; F35-M66 HydrophobicContact CG-CB 3.62Å; F35-M66 HydrophobicContact CG-CG 3.86Å; F35-M66 HydrophobicContact CZ-CB 4.2Å; F35-K67 HydrophobicContact CE2-CG 4.27Å; F35-K67 HydrophobicContact CZ-CG 4.13Å
36D98.8Very high98Very high23 Ų2351.3 Ų51.312%0.12329%0.287CS..EExtended strand (participates in β ladder)trans-138.1118.3173.8-160.5-31.7000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.91Å; R20-D36 IonicContact CZ-OD2 2.88Å; R20-D36 IonicContact NE-OD1 3.84Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.64Å; R20-D36 IonicContact NH2-OD1 2.78Å; R20-D36 PolarHBondContact NH2-OD1 2.89Å; R20-D36 IonicContact NH2-OD2 3.22Å; R20-D36 PolarHBondContact NH2-OD2 2.79Å; R34-D36 IonicContact CZ-OD2 3.77Å; R34-D36 IonicContact NH2-OD2 3.71Å; R34-D36 PolarHBondContact NH2-OD2 3.07Å; D36-D38 PolarHBondContact O-N 3.08Å; D36-D38 PolarHBondContact OD1-N 2.99Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.19Å; D36-A39 PolarHBondContact O-N 3.36Å; D36-A39 VanDerWaalsContact O-N 3.15Å
37S98.6Very high98Very high33 Ų3353.3 Ų53.323%0.23129%0.294CS..THydrogen-bonded Turntrans-65.6-20.5-178.8700000113.5R20 F21 P42R20-S37 WeakPolarHBondContact CA-OG 3.18Å; F21-S37 PolarHBondContact N-OG 2.94Å; F21-S37 PolarHBondContact O-N 2.88Å; F21-S37 PolarHBondContact O-OG 3.42Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å
38D97.9Very high97.8Very high69 Ų6953.6 Ų53.637%0.36930%0.296SS..THydrogen-bonded Turntrans-89-1.9179.2-80.13.7000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.57Å; R13-D38 IonicContact CZ-OD2 3.27Å; R13-D38 IonicContact NH1-OD1 3.25Å; R13-D38 PolarHBondContact NH1-OD1 3.22Å; R13-D38 IonicContact NH1-OD2 2.87Å; R13-D38 PolarHBondContact NH1-OD2 3.27Å; R13-D38 IonicContact NH2-OD1 3.32Å; R13-D38 PolarHBondContact NH2-OD1 2.89Å; R13-D38 IonicContact NH2-OD2 2.77Å; R20-D38 VanDerWaalsContact CD-OD2 3.3Å; R20-D38 WeakPolarHBondContact CD-OD2 3.44Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.41Å; D36-D38 PolarHBondContact O-N 3.08Å; D36-D38 PolarHBondContact OD1-N 2.99Å
39A97.6Very high97.8Very high38 Ų3855.4 Ų55.431%0.31431%0.31SS..SBendtrans-62.9150.5173.400000111D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.19Å; D36-A39 PolarHBondContact O-N 3.36Å; D36-A39 VanDerWaalsContact O-N 3.15Å; A39-S41 PolarHBondContact O-N 2.9Å; A39-P42 VanDerWaalsContact O-CD 3.22Å; A39-P42 WeakPolarHBondContact O-CD 3.32Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.42Å
40A97.4Very high97.7Very high117 Ų11748.9 Ų48.997%0.96727%0.274SS*.SBendtrans-59.7-29.8178.300000112.9
41S97.1Very high97.7Very high73 Ų7346.3 Ų46.351%0.5126%0.259SS..SBendtrans-135.388.3172-170.50000108.6A39 R43A39-S41 PolarHBondContact O-N 2.9Å; S41-R43 PolarHBondContact O-N 2.92Å; S41-R43 VanDerWaalsContact O-N 3.17Å
42P97.9Very high97.5Very high38 Ų3850 Ų5025%0.24728%0.275CS..  trans-64.7116.2-176.2-23.935.4000111.9F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.48Å; F35-P42 HydrophobicContact CE2-CB 3.89Å; F35-P42 HydrophobicContact CZ-CB 3.66Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å; A39-P42 VanDerWaalsContact O-CD 3.22Å; A39-P42 WeakPolarHBondContact O-CD 3.32Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.42Å; P42-K67 WeakPolarHBondContact O-CE 3.25Å; P42-K67 PolarHBondContact O-NZ 2.78Å
43R98.4Very high97.3Very high137 Ų13755.7 Ų55.752%0.51730%0.302SS..  trans-149.416117760.9-179146.3-170.5-6110.3F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.41Å; S41-R43 PolarHBondContact O-N 2.92Å; S41-R43 VanDerWaalsContact O-N 3.17Å; R43-E45 HydrophobicContact CG-CG 3.94Å; R43-T63 HydrophobicContact CB-CG2 4.08Å
44E98.5Very high97.2Very high5 Ų556.3 Ų56.32%0.02331%0.305CS..  trans-68.7130167.8-161.767.2-14700108.5V33 R34 F35 W59 E62 T63 M66V33-E44 HydrophobicContact CB-CG 4.12Å; V33-E44 WeakPolarHBondContact CB-OE1 3.49Å; V33-E44 HydrophobicContact CG1-CG 4.32Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.45Å; R34-E44 VanDerWaalsContact C-OE1 3.28Å; R34-E44 PolarHBondContact N-OE1 3.17Å; F35-E44 WeakPolarHBondContact CB-OE2 3.33Å; E44-W59 HydrophobicContact CB-CE3 4.17Å; E44-W59 HydrophobicContact CB-CZ3 4.44Å; E44-W59 HydrophobicContact CG-CE3 4.29Å; E44-W59 HydrophobicContact CG-CZ3 4.1Å; E44-E62 HydrophobicContact CB-CB 3.85Å; E44-E62 HydrophobicContact CG-CB 3.87Å; E44-T63 PolarHBondContact N-OG1 2.89Å; E44-M66 WeakPolarHBondContact OE2-CG 3.38Å
45E98.4Very high97.2Very high63 Ų6354.7 Ų54.729%0.29431%0.308SS..EExtended strand (participates in β ladder)trans-122.3138.7-176.6-64.7-178.1151.700111.1V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.25Å; R34-E45 PolarHBondContact N-O 2.68Å; R34-E45 PolarHBondContact O-N 3.1Å; R43-E45 HydrophobicContact CG-CG 3.94Å; E45-R47 IonicContact OE2-CZ 3.73Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 2.86Å
46P98.2Very high97.1Very high48 Ų4858.5 Ų58.531%0.31233%0.333SS..EExtended strand (participates in β ladder)trans-65.2143.2174.928.3-34.7000111I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 3.98Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å
47R98.1Very high97.1Very high114 Ų11464.3 Ų64.343%0.4336%0.36SS..  trans-125.3-2.6174.3-59-63.9167.1176.4-2.5113.2Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.12Å; Q31-R47 HydrophobicContact CG-CG 4.36Å; Q31-R47 CarbonylContact O-C 3.49Å; F32-R47 PolarHBondContact O-N 2.98Å; R34-R47 HydrophobicContact CB-CG 3.81Å; E45-R47 IonicContact OE2-CZ 3.73Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 2.86Å
48A95.7Very high97.1Very high5 Ų563.8 Ų63.84%0.04135%0.353CS..SBendtrans-134.2143.6171.300000110.8F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.14Å; A48-W50 HydrophobicContact CB-CD2 4.16Å; A48-W50 HydrophobicContact CB-CG 4.3Å; A48-W50 HydrophobicContact CB-CZ2 4.05Å; A48-W50 PolarHBondContact O-N 2.87Å; A48-W50 VanDerWaalsContact O-N 3.16Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 3.14Å
49P94.9Very high97.1Very high77 Ų7762.3 Ų62.350%0.534%0.342SS..THydrogen-bonded Turntrans-61-29.2-177.2-26.234.7000114.4I51 E52P49-I51 VanDerWaalsContact C-N 3.28Å; P49-I51 PolarHBondContact O-N 3.38Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 3.32Å
50W94.3Very high97.1Very high15 Ų1565.4 Ų65.46%0.05735%0.353CS..THydrogen-bonded Turntrans-74.9-15.6-177.153.8-106.4000113.5V27 F32 A48 Q53 Y170V27-W50 HydrophobicContact CB-CH2 4.26Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.15Å; F32-W50 AromaticContact CD2-CH2 3.67Å; F32-W50 HydrophobicContact CD2-CH2 3.67Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.04Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; A48-W50 HydrophobicContact CB-CD2 4.16Å; A48-W50 HydrophobicContact CB-CG 4.3Å; A48-W50 HydrophobicContact CB-CZ2 4.05Å; A48-W50 PolarHBondContact O-N 2.87Å; A48-W50 VanDerWaalsContact O-N 3.16Å; W50-Q53 WeakPolarHBondContact O-CG 3.36Å; W50-Y170 HydrophobicContact CH2-CG 4.24Å; W50-Y170 AromaticContact CZ3-CD1 3.87Å; W50-Y170 HydrophobicContact CZ3-CD1 3.87Å; W50-Y170 AromaticContact CZ3-CG 3.78Å; W50-Y170 HydrophobicContact CZ3-CG 3.78Å
51I96.6Very high97.2Very high0 Ų060.6 Ų60.60%032%0.315CS..THydrogen-bonded Turntrans-87.2-19.4174.6-164.470.3000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; V33-I51 HydrophobicContact CG1-CG1 4.16Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 3.14Å; P49-I51 VanDerWaalsContact C-N 3.28Å; P49-I51 PolarHBondContact O-N 3.38Å; I51-Q53 PolarHBondContact O-N 2.91Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.21Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 WeakPolarHBondContact O-CG 3.48Å; I51-E54 PolarHBondContact O-N 3.06Å; I51-Y58 HydrophobicContact CD1-CE1 4.32Å; I51-Y58 HydrophobicContact CG1-CE1 4.31Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.75Å; I51-W59 HydrophobicContact CG1-CZ2 4.08Å; I51-W59 HydrophobicContact CG2-CH2 4.02Å; I51-W59 HydrophobicContact CG2-CZ2 4.46Å; I51-W59 WeakPolarHBondContact O-CZ2 3.03Å; I51-Y170 HydrophobicContact CD1-CD1 3.69Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å
52E95.1Very high97.2Very high127 Ų12758.7 Ų58.759%0.59330%0.298SS*.THydrogen-bonded Turntrans-62.6-18.9-178.4-65.3178.3-160.900113.6P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 3.98Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 3.32Å; E52-E54 PolarHBondContact O-N 3.23Å
53Q94.3Very high97.3Very high121 Ų12157.6 Ų57.657%0.56529%0.29SS*.THydrogen-bonded Turntrans-73.5-12.9175.971.5-175.938.900113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.36Å; I51-Q53 PolarHBondContact O-N 2.91Å; Q53-N173 PolarHBondContact NE2-ND2 3.45Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 3.16Å
54E96.7Very high97.3Very high13 Ų1359.4 Ų59.46%0.06130%0.297CS..SBendtrans-65.4140.5175.8-66.1-61.3161.200111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.21Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 WeakPolarHBondContact O-CG 3.48Å; I51-E54 PolarHBondContact O-N 3.06Å; E52-E54 PolarHBondContact O-N 3.23Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CE1 4.15Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CD2 4.42Å; E54-Y58 HydrophobicContact CG-CE1 4.19Å; E54-Y58 HydrophobicContact CG-CG 4.13Å; E54-W59 HydrophobicContact CB-CZ2 4.39Å; E54-W59 PolarHBondContact O-NE1 2.7Å; E54-R169 IonicContact OE1-CZ 2.68Å; E54-R169 IonicContact OE1-NE 2.89Å; E54-R169 PolarHBondContact OE1-NE 3.28Å; E54-R169 IonicContact OE1-NH2 2.74Å; E54-R169 PolarHBondContact OE1-NH2 3.4Å; E54-R169 IonicContact OE2-CZ 3.83Å; E54-R169 IonicContact OE2-NE 3.74Å; E54-R169 IonicContact OE2-NH2 3.54Å; E54-R169 PolarHBondContact OE2-NH2 2.98Å; E54-N173 PolarHBondContact OE1-ND2 3.28Å
55G97.1Very high97.3Very high29 Ų2963.5 Ų63.530%0.29932%0.319SS..  trans-72168.1-175.300000114E57 Y58 W59G55-E57 PolarHBondContact O-N 2.88Å; G55-Y58 WeakPolarHBondContact O-CB 3.17Å; G55-Y58 PolarHBondContact O-N 2.91Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 PolarHBondContact O-N 2.78Å
56P97.7Very high97.3Very high83 Ų8360.7 Ų60.754%0.53931%0.306SS..Hα-helixtrans-58.5-32.5-179.823.9-32.4000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.17Å; P56-W59 PolarHBondContact O-N 3.17Å; P56-D60 WeakPolarHBondContact O-CB 3.08Å; P56-D60 PolarHBondContact O-N 3.41Å
57E98.1Very high97.3Very high146 Ų14663.4 Ų63.468%0.68231%0.313SS*.Hα-helixtrans-63-34.9178.7-62.277-16900112.5G55 G61G55-E57 PolarHBondContact O-N 2.88Å; E57-G61 PolarHBondContact O-N 3.01Å
58Y98.1Very high97.3Very high21 Ų2160.7 Ų60.78%0.08232%0.315CS..Hα-helixtrans-64.5-53.2174.3171.5-93.2000110.1I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.32Å; I51-Y58 HydrophobicContact CG1-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CE1 4.15Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CD2 4.42Å; E54-Y58 HydrophobicContact CG-CE1 4.19Å; E54-Y58 HydrophobicContact CG-CG 4.13Å; G55-Y58 WeakPolarHBondContact O-CB 3.17Å; G55-Y58 PolarHBondContact O-N 2.91Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.17Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.01Å; Y58-G61 WeakPolarHBondContact O-CA 3.01Å; Y58-G61 PolarHBondContact O-N 2.79Å; Y58-G61 VanDerWaalsContact O-N 3.12Å; Y58-E62 HydrophobicContact CD1-CG 4.39Å; Y58-E62 HydrophobicContact CD2-CG 4.3Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.94Å; Y58-E62 WeakPolarHBondContact O-CG 3.37Å; Y58-E62 PolarHBondContact O-N 3.19Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.22Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.73Å; Y58-W166 HydrophobicContact CE2-CH2 3.73Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CZ3 3.75Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.26Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.35Å; Y58-Y170 PolarHBondContact OH-OH 3.21Å
59W98.5Very high97.4Very high39 Ų3961.6 Ų61.615%0.14832%0.321CS..Hα-helixtrans-63-38.9-177.9-63.2112.4000112.9V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.15Å; V33-W59 HydrophobicContact CG1-CZ3 4.01Å; E44-W59 HydrophobicContact CB-CE3 4.17Å; E44-W59 HydrophobicContact CB-CZ3 4.44Å; E44-W59 HydrophobicContact CG-CE3 4.29Å; E44-W59 HydrophobicContact CG-CZ3 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.75Å; I51-W59 HydrophobicContact CG1-CZ2 4.08Å; I51-W59 HydrophobicContact CG2-CH2 4.02Å; I51-W59 HydrophobicContact CG2-CZ2 4.46Å; I51-W59 WeakPolarHBondContact O-CZ2 3.03Å; E54-W59 HydrophobicContact CB-CZ2 4.39Å; E54-W59 PolarHBondContact O-NE1 2.7Å; G55-W59 PolarHBondContact O-N 2.78Å; P56-W59 PolarHBondContact O-N 3.17Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 3.03Å
60D98.5Very high97.6Very high102 Ų10258.8 Ų58.855%0.54530%0.304SS..Hα-helixtrans-69.7-35175.2-76.1-17.6000112.2P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.08Å; P56-D60 PolarHBondContact O-N 3.41Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.01Å; D60-R64 WeakPolarHBondContact O-CB 3.42Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.41Å; D60-R64 PolarHBondContact O-N 2.73Å; D60-R64 PolarHBondContact O-NE 2.65Å
61G98.4Very high97.8Very high16 Ų1663.2 Ų63.217%0.16533%0.326CS..Hα-helixtrans-62.8-57.4172.200000111.9E57 Y58 T63 R64 N65E57-G61 PolarHBondContact O-N 3.01Å; Y58-G61 WeakPolarHBondContact O-CA 3.01Å; Y58-G61 PolarHBondContact O-N 2.79Å; Y58-G61 VanDerWaalsContact O-N 3.12Å; G61-T63 VanDerWaalsContact C-N 3.32Å; G61-T63 PolarHBondContact O-N 3Å; G61-R64 WeakPolarHBondContact O-CB 3.23Å; G61-R64 PolarHBondContact O-N 3.17Å; G61-R64 VanDerWaalsContact O-N 3.08Å; G61-N65 PolarHBondContact O-N 3.25Å
62E98.4Very high97.9Very high34 Ų3466.8 Ų66.816%0.15935%0.348CS..Hα-helixtrans-62-40.5-178.4-67.8-58.392.400111.6E44 Y58 R64 N65 M66E44-E62 HydrophobicContact CB-CB 3.85Å; E44-E62 HydrophobicContact CG-CB 3.87Å; Y58-E62 HydrophobicContact CD1-CG 4.39Å; Y58-E62 HydrophobicContact CD2-CG 4.3Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.94Å; Y58-E62 WeakPolarHBondContact O-CG 3.37Å; Y58-E62 PolarHBondContact O-N 3.19Å; E62-R64 VanDerWaalsContact C-N 3.33Å; E62-R64 PolarHBondContact O-N 3.18Å; E62-N65 PolarHBondContact O-N 2.78Å; E62-M66 WeakPolarHBondContact O-CG 3.21Å; E62-M66 PolarHBondContact O-N 2.83Å
63T98.7Very high98.1Very high14 Ų1461.2 Ų61.29%0.08632%0.321CS..Hα-helixtrans-60-41.6174.5-65.80000112.2R43 E44 W59 G61 K67R43-T63 HydrophobicContact CB-CG2 4.08Å; E44-T63 PolarHBondContact N-OG1 2.89Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 3.03Å; G61-T63 VanDerWaalsContact C-N 3.32Å; G61-T63 PolarHBondContact O-N 3Å; T63-K67 HydrophobicContact CG2-CD 4.17Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 3.01Å
64R98.6Very high98.2Very high175 Ų17558.1 Ų58.166%0.6630%0.304SS*.Hα-helixtrans-66.8-42.9176.3-77.3-177.2-63.7156.20.5111.2D60 G61 E62 M66 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.42Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.41Å; D60-R64 PolarHBondContact O-N 2.73Å; D60-R64 PolarHBondContact O-NE 2.65Å; G61-R64 WeakPolarHBondContact O-CB 3.23Å; G61-R64 PolarHBondContact O-N 3.17Å; G61-R64 VanDerWaalsContact O-N 3.08Å; E62-R64 VanDerWaalsContact C-N 3.33Å; E62-R64 PolarHBondContact O-N 3.18Å; R64-M66 VanDerWaalsContact C-N 3.35Å; R64-M66 PolarHBondContact O-N 3.38Å; R64-K67 PolarHBondContact O-N 2.69Å; R64-A68 WeakPolarHBondContact O-CB 3.42Å; R64-A68 PolarHBondContact O-N 2.76Å
65N98.2Very high98.3Very high91 Ų9163 Ų6349%0.48733%0.327SS..Hα-helixtrans-60.2-42.5176.4-80.9-0.8000112G61 E62 A68 S69G61-N65 PolarHBondContact O-N 3.25Å; E62-N65 PolarHBondContact O-N 2.78Å; N65-A68 PolarHBondContact O-N 2.76Å; N65-S69 WeakPolarHBondContact O-CB 3.26Å; N65-S69 PolarHBondContact O-N 3.18Å; N65-S69 PolarHBondContact O-OG 3.09Å
66M98.6Very high98.4Very high4 Ų464 Ų642%0.0233%0.326CS..Hα-helixtrans-67.9-38.9176.6-70.2-42.997.100112.8Y8 F21 S23 F35 E44 E62 R64 S69 A70Y8-M66 HydrophobicContact CE1-CE 4.42Å; Y8-M66 HydrophobicContact CE1-SD 3.91Å; Y8-M66 WeakPolarHBondContact OH-CE 3.41Å; Y8-M66 PolarHBondContact OH-SD 2.78Å; F21-M66 HydrophobicContact CE1-SD 4.3Å; S23-M66 WeakPolarHBondContact CB-SD 3.31Å; S23-M66 PolarHBondContact OG-SD 3.29Å; S23-M66 VanDerWaalsContact OG-SD 3.4Å; F35-M66 HydrophobicContact CB-CB 4.12Å; F35-M66 HydrophobicContact CB-CG 3.76Å; F35-M66 HydrophobicContact CD1-CB 4.01Å; F35-M66 HydrophobicContact CD2-CB 3.51Å; F35-M66 HydrophobicContact CD2-CG 3.96Å; F35-M66 HydrophobicContact CE1-CB 4.28Å; F35-M66 HydrophobicContact CE2-CB 3.82Å; F35-M66 HydrophobicContact CG-CB 3.62Å; F35-M66 HydrophobicContact CG-CG 3.86Å; F35-M66 HydrophobicContact CZ-CB 4.2Å; E44-M66 WeakPolarHBondContact OE2-CG 3.38Å; E62-M66 WeakPolarHBondContact O-CG 3.21Å; E62-M66 PolarHBondContact O-N 2.83Å; R64-M66 VanDerWaalsContact C-N 3.35Å; R64-M66 PolarHBondContact O-N 3.38Å; M66-S69 PolarHBondContact O-N 2.87Å; M66-A70 WeakPolarHBondContact O-CB 3.37Å; M66-A70 PolarHBondContact O-N 3.03Å
67K98.5Very high98.4Very high105 Ų10560.3 Ų60.346%0.45730%0.301SS..Hα-helixtrans-64.2-41.2175.2-75.1174.7-179.7173.70112F35 P42 T63 R64 A70 Q71F35-K67 HydrophobicContact CE2-CG 4.27Å; F35-K67 HydrophobicContact CZ-CG 4.13Å; P42-K67 WeakPolarHBondContact O-CE 3.25Å; P42-K67 PolarHBondContact O-NZ 2.78Å; T63-K67 HydrophobicContact CG2-CD 4.17Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 3.01Å; R64-K67 PolarHBondContact O-N 2.69Å; K67-A70 PolarHBondContact O-N 3.33Å; K67-Q71 PolarHBondContact O-N 3.42Å
68A98.6Very high98.3Very high57 Ų5759.1 Ų59.147%0.47129%0.291SS..Hα-helixtrans-63.5-46.5173.700000111R64 N65 A70 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.42Å; R64-A68 PolarHBondContact O-N 2.76Å; N65-A68 PolarHBondContact O-N 2.76Å; A68-A70 VanDerWaalsContact C-N 3.34Å; A68-A70 PolarHBondContact O-N 3Å; A68-Q71 PolarHBondContact O-N 2.99Å; A68-Q71 VanDerWaalsContact O-N 3.11Å; A68-T72 PolarHBondContact O-N 3.42Å; A68-T72 PolarHBondContact O-OG1 2.85Å
69S98.4Very high98.3Very high25 Ų2559.7 Ų59.718%0.17530%0.295CS..Hα-helixtrans-57.8-44.3176.4-60.60000111.7N65 M66 Q71 T72 Y73N65-S69 WeakPolarHBondContact O-CB 3.26Å; N65-S69 PolarHBondContact O-N 3.18Å; N65-S69 PolarHBondContact O-OG 3.09Å; M66-S69 PolarHBondContact O-N 2.87Å; S69-Q71 VanDerWaalsContact C-N 3.27Å; S69-Q71 PolarHBondContact O-N 2.87Å; S69-T72 PolarHBondContact O-N 3.07Å; S69-T72 VanDerWaalsContact O-N 3.12Å; S69-Y73 VanDerWaalsContact O-CD2 3.25Å; S69-Y73 WeakPolarHBondContact O-CD2 3.48Å; S69-Y73 PolarHBondContact O-N 2.96Å
70A98.6Very high98.3Very high17 Ų1758.1 Ų58.114%0.1429%0.29CS..Hα-helixtrans-57.6-38.3177.100000112.7F21 M66 K67 A68 R74F21-A70 HydrophobicContact CB-CB 3.78Å; F21-A70 HydrophobicContact CD1-CB 3.78Å; F21-A70 HydrophobicContact CD2-CB 4.34Å; F21-A70 HydrophobicContact CE1-CB 4.47Å; F21-A70 HydrophobicContact CG-CB 3.7Å; M66-A70 WeakPolarHBondContact O-CB 3.37Å; M66-A70 PolarHBondContact O-N 3.03Å; K67-A70 PolarHBondContact O-N 3.33Å; A68-A70 VanDerWaalsContact C-N 3.34Å; A68-A70 PolarHBondContact O-N 3Å; A70-R74 WeakPolarHBondContact O-CB 3.26Å; A70-R74 PolarHBondContact O-N 2.97Å
71Q98.4Very high98.2Very high109 Ų10954.6 Ų54.651%0.50927%0.271SS..Hα-helixtrans-69.7-43.2174.8-63.7-53.5-43.700112.1K67 A68 S69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.42Å; A68-Q71 PolarHBondContact O-N 2.99Å; A68-Q71 VanDerWaalsContact O-N 3.11Å; S69-Q71 VanDerWaalsContact C-N 3.27Å; S69-Q71 PolarHBondContact O-N 2.87Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 2.04Å; Q71-R74 WeakPolarHBondContact O-CB 3.38Å; Q71-R74 PolarHBondContact O-N 3.02Å; Q71-E75 PolarHBondContact O-N 2.87Å
72T98.3Very high98.2Very high74 Ų7461.1 Ų61.145%0.45429%0.291SS..Hα-helixtrans-58.7-45.2175.3-59.60000111.4A68 S69 R74 E75 N76A68-T72 PolarHBondContact O-N 3.42Å; A68-T72 PolarHBondContact O-OG1 2.85Å; S69-T72 PolarHBondContact O-N 3.07Å; S69-T72 VanDerWaalsContact O-N 3.12Å; T72-R74 PolarHBondContact O-N 2.98Å; T72-E75 PolarHBondContact O-N 2.9Å; T72-N76 WeakPolarHBondContact O-CB 3.3Å; T72-N76 PolarHBondContact O-N 3.4Å; T72-N76 PolarHBondContact O-ND2 3.01Å
73Y98.4Very high98.2Very high10 Ų1061.8 Ų61.84%0.03929%0.292CS..Hα-helixtrans-66.3-37.5178.9-88.6-102.7000112.7Y8 F21 S69 Q71 E75 N76 L77 L94 S96 Y115Y8-Y73 AromaticContact CD2-CE2 3.66Å; Y8-Y73 HydrophobicContact CD2-CE2 3.66Å; Y8-Y73 AromaticContact CD2-CZ 3.86Å; Y8-Y73 HydrophobicContact CE2-CE2 4.48Å; F21-Y73 HydrophobicContact CD2-CD2 4.43Å; F21-Y73 HydrophobicContact CD2-CG 4.08Å; F21-Y73 HydrophobicContact CE2-CD1 4.29Å; F21-Y73 AromaticContact CE2-CD2 3.74Å; F21-Y73 HydrophobicContact CE2-CD2 3.74Å; F21-Y73 HydrophobicContact CE2-CE2 4.21Å; F21-Y73 AromaticContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CE2-CG 3.79Å; S69-Y73 VanDerWaalsContact O-CD2 3.25Å; S69-Y73 WeakPolarHBondContact O-CD2 3.48Å; S69-Y73 PolarHBondContact O-N 2.96Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 2.04Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-E75 PolarHBondContact O-N 3.02Å; Y73-N76 PolarHBondContact O-N 3.5Å; Y73-L77 WeakPolarHBondContact O-CG 3.48Å; Y73-L77 PolarHBondContact O-N 2.72Å; Y73-L94 HydrophobicContact CD1-CB 4.33Å; Y73-L94 HydrophobicContact CD1-CD2 3.59Å; Y73-L94 HydrophobicContact CD1-CG 3.86Å; Y73-L94 HydrophobicContact CE1-CD2 3.9Å; Y73-L94 HydrophobicContact CE1-CG 3.87Å; Y73-L94 HydrophobicContact CG-CD2 4.37Å; Y73-S96 WeakPolarHBondContact OH-CB 3.07Å; Y73-S96 PolarHBondContact OH-OG 3.22Å; Y73-Y115 WeakPolarHBondContact OH-CE1 3.07Å
74R98.1Very high98.1Very high56 Ų5664.2 Ų64.221%0.21130%0.3CS..Hα-helixtrans-59.9-43.9172.4173.6-170.9-178.4-164.64.1111.7E18 P19 A70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 2.76Å; E18-R74 VanDerWaalsContact OE1-CZ 3.26Å; E18-R74 IonicContact OE1-NE 3.63Å; E18-R74 IonicContact OE1-NH1 3.78Å; E18-R74 IonicContact OE1-NH2 2.65Å; E18-R74 PolarHBondContact OE1-NH2 3.33Å; E18-R74 WeakPolarHBondContact OE2-CD 3.22Å; E18-R74 IonicContact OE2-CZ 3.08Å; E18-R74 IonicContact OE2-NE 2.78Å; E18-R74 PolarHBondContact OE2-NE 2.89Å; E18-R74 IonicContact OE2-NH1 3.73Å; E18-R74 IonicContact OE2-NH2 3.61Å; E18-R74 PolarHBondContact OE2-NH2 2.85Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.18Å; A70-R74 WeakPolarHBondContact O-CB 3.26Å; A70-R74 PolarHBondContact O-N 2.97Å; Q71-R74 WeakPolarHBondContact O-CB 3.38Å; Q71-R74 PolarHBondContact O-N 3.02Å; T72-R74 PolarHBondContact O-N 2.98Å; R74-R78 VanDerWaalsContact NE-NH2 3.2Å; R74-R78 PolarHBondContact O-N 2.88Å
75E98.1Very high98Very high117 Ų11763 Ų6355%0.54731%0.307SS..Hα-helixtrans-67.4-42.8175.9-174.7171.5-175.500111.7Q71 T72 Y73 L77 R78 I79Q71-E75 PolarHBondContact O-N 2.87Å; T72-E75 PolarHBondContact O-N 2.9Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-E75 PolarHBondContact O-N 3.02Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 3.15Å; E75-R78 WeakPolarHBondContact O-CA 3.45Å; E75-R78 WeakPolarHBondContact O-CB 3.35Å; E75-R78 PolarHBondContact O-N 3.15Å; E75-I79 HydrophobicContact CG-CD1 4.08Å; E75-I79 PolarHBondContact O-N 3.38Å
76N98.2Very high98Very high49 Ų4961.9 Ų61.926%0.26230%0.299SS..Hα-helixtrans-60.7-37.9177.9-71.7-15.2000112.4T72 Y73 R78 I79 A80 L94T72-N76 WeakPolarHBondContact O-CB 3.3Å; T72-N76 PolarHBondContact O-N 3.4Å; T72-N76 PolarHBondContact O-ND2 3.01Å; Y73-N76 PolarHBondContact O-N 3.5Å; N76-R78 VanDerWaalsContact C-N 3.31Å; N76-R78 PolarHBondContact O-N 2.74Å; N76-I79 PolarHBondContact O-N 2.74Å; N76-A80 WeakPolarHBondContact O-CB 2.95Å; N76-A80 PolarHBondContact O-N 3.22Å; N76-L94 HydrophobicContact CB-CD2 3.47Å; N76-L94 VanDerWaalsContact CB-CD2 3.47Å
77L98.3Very high97.8Very high6 Ų665.4 Ų65.43%0.03132%0.324CS..Hα-helixtrans-59.1-41.3172-78.5167000111.9S10 P19 Y73 E75 A80 L81 H92 L94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.34Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.76Å; Y73-L77 WeakPolarHBondContact O-CG 3.48Å; Y73-L77 PolarHBondContact O-N 2.72Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 3.15Å; L77-A80 PolarHBondContact O-N 3.22Å; L77-L81 WeakPolarHBondContact O-CG 3.47Å; L77-L81 PolarHBondContact O-N 3.4Å; L77-L81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.3Å; L77-L94 HydrophobicContact CD2-CB 3.74Å; L77-L94 HydrophobicContact CG-CB 4.14Å; L77-Y117 HydrophobicContact CD2-CE2 4.11Å
78R97.2Very high97.5Very high121 Ų12168.4 Ų68.446%0.45734%0.34SS..Hα-helixtrans-68.2-34.8176-65172.5176.2159.7-1.1112.4R74 E75 N76 R82R74-R78 VanDerWaalsContact NE-NH2 3.2Å; R74-R78 PolarHBondContact O-N 2.88Å; E75-R78 WeakPolarHBondContact O-CA 3.45Å; E75-R78 WeakPolarHBondContact O-CB 3.35Å; E75-R78 PolarHBondContact O-N 3.15Å; N76-R78 VanDerWaalsContact C-N 3.31Å; N76-R78 PolarHBondContact O-N 2.74Å; R78-R82 PolarHBondContact O-NH1 2.97Å
79I97.9Very high97.3Very high32 Ų3269.8 Ų69.816%0.16435%0.351CS..Hα-helixtrans-67-46.7174.9-69.1164.9000110E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.08Å; E75-I79 PolarHBondContact O-N 3.38Å; N76-I79 PolarHBondContact O-N 2.74Å; I79-L81 PolarHBondContact O-N 2.87Å; I79-R82 VanDerWaalsContact CG1-NH2 3.3Å; I79-R82 WeakPolarHBondContact O-CB 3.47Å; I79-R82 PolarHBondContact O-N 3.12Å; I79-R82 VanDerWaalsContact O-N 3.07Å; I79-Y83 HydrophobicContact CG2-CD1 4.26Å; I79-Y83 HydrophobicContact CG2-CD2 3.89Å; I79-Y83 HydrophobicContact CG2-CE1 3.88Å; I79-Y83 HydrophobicContact CG2-CE2 3.44Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.44Å; I79-Y83 HydrophobicContact CG2-CG 4.28Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.44Å; I79-Y83 PolarHBondContact O-N 3.38Å
80A97.6Very high97.1Very high7 Ų769.8 Ų69.86%0.05835%0.354CS..Hα-helixtrans-58.8-45.418000000111.6N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 2.95Å; N76-A80 PolarHBondContact O-N 3.22Å; L77-A80 PolarHBondContact O-N 3.22Å; A80-R82 PolarHBondContact O-N 2.96Å; A80-Y83 PolarHBondContact O-N 3.26Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.49Å; A80-Y84 PolarHBondContact O-N 3.36Å; A80-Y117 HydrophobicContact CB-CD1 4.42Å; A80-Y117 HydrophobicContact CB-CD2 4.03Å; A80-Y117 HydrophobicContact CB-CE1 4Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å; A80-Y117 HydrophobicContact CB-CG 4.42Å
81L97.3Very high97.1Very high27 Ų2772.5 Ų72.514%0.14137%0.373CS..Hα-helixtrans-50.5-43.8173.7-76.3174.9000112.5L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.47Å; L77-L81 PolarHBondContact O-N 3.4Å; L77-L81 VanDerWaalsContact O-N 3.11Å; I79-L81 PolarHBondContact O-N 2.87Å; L81-N85 PolarHBondContact O-N 2.74Å; L81-N85 VanDerWaalsContact O-N 3.07Å; L81-Q86 HydrophobicContact CD2-CB 3.67Å; L81-Q86 PolarHBondContact O-N 3.21Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.16Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.41Å
82R97.4Very high97.1Very high154 Ų15468.1 Ų68.158%0.58135%0.352SS*.Hα-helixtrans-70.4-40.8178.2-66.8-170.3-63.7-96.26.2112.4R78 I79 A80 Y84 N85R78-R82 PolarHBondContact O-NH1 2.97Å; I79-R82 VanDerWaalsContact CG1-NH2 3.3Å; I79-R82 WeakPolarHBondContact O-CB 3.47Å; I79-R82 PolarHBondContact O-N 3.12Å; I79-R82 VanDerWaalsContact O-N 3.07Å; A80-R82 PolarHBondContact O-N 2.96Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.11Å; R82-N85 PolarHBondContact O-N 2.9Å
83Y97.9Very high97.1Very high47 Ų4766.3 Ų66.318%0.18434%0.341CS..Hα-helixtrans-65.6-34.6-179.6-70.3-5.5000112.3I79 A80 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.26Å; I79-Y83 HydrophobicContact CG2-CD2 3.89Å; I79-Y83 HydrophobicContact CG2-CE1 3.88Å; I79-Y83 HydrophobicContact CG2-CE2 3.44Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.44Å; I79-Y83 HydrophobicContact CG2-CG 4.28Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.44Å; I79-Y83 PolarHBondContact O-N 3.38Å; A80-Y83 PolarHBondContact O-N 3.26Å; Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4.07Å; Y83-I141 HydrophobicContact CE2-CB 4.07Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.32Å; Y83-I141 VanDerWaalsContact OH-CG2 3.31Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.39Å; Y83-K145 WeakPolarHBondContact OH-CE 3.45Å; Y83-K145 PolarHBondContact OH-NZ 3.46Å
84Y97.7Very high97.1Very high65 Ų6566.3 Ų66.326%0.25534%0.342SS..THydrogen-bonded Turntrans-95.73.1179.3-69.2-73.3000114.2A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.49Å; A80-Y84 PolarHBondContact O-N 3.36Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.11Å; Y84-Q86 PolarHBondContact O-N 3.37Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.53Å; Y84-Y117 HydrophobicContact CD2-CE1 3.53Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.33Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.22Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.45Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 PolarHBondContact OH-OD2 2.82Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97.1Very high97.1Very high150 Ų15067.1 Ų67.180%0.80235%0.348SS*.THydrogen-bonded Turntrans51.540-175.9-56.8-61.8000113.1L81 R82L81-N85 PolarHBondContact O-N 2.74Å; L81-N85 VanDerWaalsContact O-N 3.07Å; R82-N85 PolarHBondContact O-N 2.9Å
86Q97.1Very high97.2Very high67 Ų6761.8 Ų61.831%0.31332%0.324SS..  trans-89.7156.6-178.3-72.1167-35.200111.6L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.67Å; L81-Q86 PolarHBondContact O-N 3.21Å; Y84-Q86 PolarHBondContact O-N 3.37Å; Q86-H92 PolarHBondContact NE2-CE1 3.31Å; Q86-H92 VanDerWaalsContact NE2-CE1 3.34Å; Q86-H92 PolarHBondContact OE1-CE1 2.83Å; Q86-Y117 PolarHBondContact OE1-OH 3.44Å
87S95.1Very high97.2Very high78 Ų7860.4 Ų60.455%0.54532%0.316SS..  trans-81.4151178.4750000111.9A89 G90S87-A89 PolarHBondContact O-N 3.43Å; S87-G90 PolarHBondContact O-N 3.04Å
88E92.9Very high97.2Very high169 Ų16961.5 Ų61.579%0.7932%0.32SS*.THydrogen-bonded Turntrans-71.5-8.1176-61-171.7167.900113.6P14P14-E88 VanDerWaalsContact CB-O 3.25Å; P14-E88 WeakPolarHBondContact CB-O 3.37Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å
89A93.9Very high97.3Very high86 Ų8655.7 Ų55.771%0.71130%0.298SS*.THydrogen-bonded Turntrans-80.2-19.7178.400000112.7S87S87-A89 PolarHBondContact O-N 3.43Å
90G94.3Very high97.3Very high24 Ų2454.2 Ų54.225%0.24729%0.29CS..SBendtrans-77140.3178.700000113P14 S87 H92P14-G90 WeakPolarHBondContact CG-O 3.12Å; S87-G90 PolarHBondContact O-N 3.04Å; G90-H92 PolarHBondContact O-CD2 2.81Å
91S97.5Very high97.4Very high75 Ų7555.3 Ų55.352%0.52430%0.295SS..  trans-83.8132.4165.2179.80000108.8S12S12-S91 WeakPolarHBondContact O-CB 3.28Å; S12-S91 PolarHBondContact O-OG 2.87Å
92H98.4Very high97.4Very high16 Ų1654.1 Ų54.17%0.07429%0.289CS..  trans-132.3150.9-175.5-65.6-78.3000110.4V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.18Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 2.81Å; S12-H92 PolarHBondContact OG-O 2.78Å; L77-H92 HydrophobicContact CD2-CB 4.3Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.16Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.41Å; Q86-H92 PolarHBondContact NE2-CE1 3.31Å; Q86-H92 VanDerWaalsContact NE2-CE1 3.34Å; Q86-H92 PolarHBondContact OE1-CE1 2.83Å; G90-H92 PolarHBondContact O-CD2 2.81Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.47Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 2.85Å; H92-D118 WeakPolarHBondContact CA-OD1 2.97Å; H92-D118 IonicContact CE1-OD2 2.97Å; H92-D118 IonicContact CG-OD1 3.05Å; H92-D118 IonicContact CG-OD2 2.98Å; H92-D118 IonicContact ND1-OD1 3.26Å; H92-D118 IonicContact ND1-OD2 3.93Å; H92-D118 PolarHBondContact ND1-OD2 3.08Å
93T98.7Very high97.4Very high36 Ų3647 Ų4722%0.22126%0.263CS..EExtended strand (participates in β ladder)trans-122.6125.7-176.7-59.30000110.3T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.09Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 WeakPolarHBondContact O-CA 3.28Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.36Å; T93-D118 PolarHBondContact N-OD1 3.17Å; T93-D118 PolarHBondContact O-N 3.37Å
94L98.8Very high97.2Very high10 Ų1050.5 Ų50.55%0.05229%0.292CS..EExtended strand (participates in β ladder)trans-112127.4170.3179.665.9000108.6S10 Y73 N76 L77 Y117S10-L94 PolarHBondContact N-O 2.86Å; S10-L94 PolarHBondContact O-N 2.87Å; Y73-L94 HydrophobicContact CD1-CB 4.33Å; Y73-L94 HydrophobicContact CD1-CD2 3.59Å; Y73-L94 HydrophobicContact CD1-CG 3.86Å; Y73-L94 HydrophobicContact CE1-CD2 3.9Å; Y73-L94 HydrophobicContact CE1-CG 3.87Å; Y73-L94 HydrophobicContact CG-CD2 4.37Å; N76-L94 HydrophobicContact CB-CD2 3.47Å; N76-L94 VanDerWaalsContact CB-CD2 3.47Å; L77-L94 HydrophobicContact CD2-CB 3.74Å; L77-L94 HydrophobicContact CG-CB 4.14Å; L94-Y117 HydrophobicContact CB-CD2 4.42Å; L94-Y117 HydrophobicContact CD1-CD2 4.36Å
95Q98.8Very high97.1Very high73 Ų7351.6 Ų51.634%0.34130%0.302SS..EExtended strand (participates in β ladder)trans-124.6150.9-179.8-68.4173.7-73.300110.5Y8 T9 T93 Y115 A116Y8-Q95 CarbonylContact O-C 3.5Å; Y8-Q95 VanDerWaalsContact O-CA 3.23Å; Y8-Q95 WeakPolarHBondContact O-CA 3.37Å; T9-Q95 HydrophobicContact CG2-CG 4Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 VanDerWaalsContact O-CA 3.31Å; Q95-Y115 WeakPolarHBondContact O-CA 3.13Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 2.94Å; Q95-A116 PolarHBondContact O-N 2.95Å
96S98.6Very high96.9Very high6 Ų645.1 Ų45.14%0.04227%0.271CS..EExtended strand (participates in β ladder)trans-137.3156.7162.877.50000111.7F7 Y8 Y73 Q114F7-S96 WeakPolarHBondContact CA-O 3.45Å; Y8-S96 PolarHBondContact N-O 2.85Å; Y8-S96 PolarHBondContact O-N 2.84Å; Y73-S96 WeakPolarHBondContact OH-CB 3.07Å; Y73-S96 PolarHBondContact OH-OG 3.22Å; S96-Q114 CarbonylContact C-O 3.43Å; S96-Q114 WeakPolarHBondContact CA-O 3.4Å; S96-Q114 WeakPolarHBondContact CB-O 3.36Å
97M98.7Very high96.9Very high19 Ų1949.9 Ų49.99%0.09429%0.286CS..EExtended strand (participates in β ladder)trans-131.1129.3164.6-174.9-76.9-68.400108R5 Y6 F7 H112 D113 Q114R5-M97 HydrophobicContact CB-SD 4.43Å; R5-M97 HydrophobicContact CG-SD 4.19Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; F7-M97 HydrophobicContact CD1-CB 3.84Å; F7-M97 HydrophobicContact CD1-CG 3.59Å; F7-M97 HydrophobicContact CE1-CB 3.92Å; F7-M97 HydrophobicContact CE1-CG 3.26Å; F7-M97 HydrophobicContact CE2-CG 4.48Å; F7-M97 HydrophobicContact CG-CG 4.35Å; F7-M97 HydrophobicContact CZ-CG 3.76Å; M97-H112 HydrophobicContact CE-CB 3.76Å; M97-H112 HydrophobicContact SD-CB 4.07Å; M97-D113 WeakPolarHBondContact O-CA 3.46Å; M97-Q114 HydrophobicContact CB-CG 3.9Å; M97-Q114 HydrophobicContact CE-CG 4Å; M97-Q114 PolarHBondContact N-O 2.95Å; M97-Q114 WeakPolarHBondContact O-CG 3.48Å; M97-Q114 PolarHBondContact O-N 3.43Å
98Y98.8Very high97Very high29 Ų2948.5 Ų48.511%0.11427%0.272CS..EExtended strand (participates in β ladder)trans-140.4156171.268.9-90.3000110.2R5 Y6 Y8 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.5Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.45Å; Y6-Y98 AromaticContact CD2-CE2 3.77Å; Y6-Y98 HydrophobicContact CD2-CE2 3.77Å; Y6-Y98 AromaticContact CD2-CZ 4Å; Y6-Y98 HydrophobicContact CG-CE2 4.09Å; Y6-Y98 AromaticContact CG-CZ 3.84Å; Y6-Y98 PolarHBondContact N-O 3.23Å; Y6-Y98 PolarHBondContact O-N 2.91Å; Y6-Y98 VanDerWaalsContact O-N 3.09Å; Y8-Y98 HydrophobicContact CD2-CE1 4.26Å; Y8-Y98 AromaticContact CE1-CE1 3.99Å; Y8-Y98 HydrophobicContact CE1-CE1 3.99Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 AromaticContact CZ-CE1 3.63Å; Y8-Y98 AromaticContact CZ-CZ 3.93Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.31Å; Y8-Y98 PolarHBondContact OH-OH 3.41Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.42Å; Y98-H112 WeakPolarHBondContact CB-O 3.38Å; Y98-Y158 AromaticContact CD2-CE1 3.85Å; Y98-Y158 HydrophobicContact CD2-CE1 3.85Å; Y98-Y158 AromaticContact CE2-CE1 3.86Å; Y98-Y158 HydrophobicContact CE2-CE1 3.86Å
99G98.8Very high97.2Very high0 Ų045.7 Ų45.70%026%0.262CS..EExtended strand (participates in β ladder)trans164.8177.2-173.300000114.1M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.44Å; G99-H112 PolarHBondContact N-O 3.04Å; G99-H112 PolarHBondContact O-N 3.06Å; G99-L159 WeakPolarHBondContact O-CD2 3.37Å
100C98.8Very high97.4Very high0 Ų046.3 Ų46.30%025%0.246CC..EExtended strand (participates in β ladder)trans-131.7143.5-179.451.80000110.9S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.59Å; S3-C100 VanDerWaalsContact CA-O 3.31Å; S3-C100 WeakPolarHBondContact CA-O 3.35Å; M4-C100 PolarHBondContact N-O 3.39Å; M4-C100 PolarHBondContact O-N 3.14Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.54Å; C100-R110 WeakPolarHBondContact CA-O 3.42Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.24Å; C100-C163 PolarHBondContact N-SG 3.05Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 2.82Å; C100-C163 VanDerWaalsContact SG-O 3.42Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å
101D98.6Very high97.6Very high30 Ų3045.4 Ų45.416%0.1624%0.236CC..EExtended strand (participates in β ladder)trans-104.8135.6168.3-53.9-39.9000108.7H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; S3-D101 WeakPolarHBondContact CB-OD1 3.31Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NH2-OD1 2.74Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å; D101-L109 HydrophobicContact CB-CB 4.45Å; D101-L109 PolarHBondContact O-N 2.84Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.29Å; D101-R110 PolarHBondContact O-N 3.32Å; D101-H112 IonicContact OD1-NE2 3.4Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 2.7Å; D101-H112 IonicContact OD2-NE2 3.73Å; D101-H112 PolarHBondContact OD2-NE2 3.47Å
102V98.3Very high97.7Very high3 Ų343.2 Ų43.22%0.01822%0.218CC..EExtended strand (participates in β ladder)trans-121.2144.8178.5-60.70000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.39Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.33Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.86Å; H2-V102 PolarHBondContact O-N 2.84Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.11Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G96.9Very high97.7Very high3 Ų342.6 Ų42.63%0.03122%0.215CC..  trans-77.2175.1178.600000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 3.42Å; G103-G106 WeakPolarHBondContact O-CA 3.16Å; G103-G106 PolarHBondContact O-N 2.74Å; G103-R107 PolarHBondContact N-O 2.84Å
104P94.4Very high97.7Very high122 Ų12245.2 Ų45.279%0.79223%0.225SC*.THydrogen-bonded Turntrans-59.5-25.2173.8-22.534000113.6G106P104-G106 PolarHBondContact O-N 2.62Å
105D94.4Very high97.7Very high88 Ų8845.8 Ų45.847%0.47123%0.227SC..THydrogen-bonded Turntrans-82.14.6173.669.7-16.4000113.1G103 R107G103-D105 PolarHBondContact O-N 3.42Å; D105-R107 PolarHBondContact O-N 2.81Å; D105-R107 WeakPolarHBondContact OD1-CB 3.18Å; D105-R107 PolarHBondContact OD1-N 2.7Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.5Å; D105-R107 IonicContact OD2-CZ 3.54Å; D105-R107 IonicContact OD2-NE 3.93Å; D105-R107 IonicContact OD2-NH1 3.64Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å
106G92.9Very high97.7Very high14 Ų1443.2 Ų43.214%0.14422%0.217CC..SBendtrans731-178.500000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.16Å; G103-G106 PolarHBondContact O-N 2.74Å; P104-G106 PolarHBondContact O-N 2.62Å; G106-V164 WeakPolarHBondContact O-CG1 3.2Å; G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.94Å; G106-R168 PolarHBondContact O-NH2 3.39Å
107R96.6Very high97.7Very high166 Ų16643.5 Ų43.563%0.62622%0.218SC*.  trans-79.2152.1-179.3-64.7-171.3178.8113.3-6.1111.4V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.11Å; G103-R107 PolarHBondContact N-O 2.84Å; D105-R107 PolarHBondContact O-N 2.81Å; D105-R107 WeakPolarHBondContact OD1-CB 3.18Å; D105-R107 PolarHBondContact OD1-N 2.7Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.5Å; D105-R107 IonicContact OD2-CZ 3.54Å; D105-R107 IonicContact OD2-NE 3.93Å; D105-R107 IonicContact OD2-NH1 3.64Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å; R107-L109 PolarHBondContact O-N 2.81Å
108L98.3Very high97.7Very high49 Ų4945.6 Ų45.626%0.25723%0.229SC..EExtended strand (participates in β ladder)trans-57.5125.9174.1-175.570.2000110C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.38Å; L108-L129 HydrophobicContact CD2-CD1 4.15Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.96Å
109L97.9Very high97.6Very high111 Ų11147 Ų4758%0.58125%0.253SS*.EExtended strand (participates in β ladder)trans-96.2-43.6168.7-67.1177.8000111.1D101 R107D101-L109 HydrophobicContact CB-CB 4.45Å; D101-L109 PolarHBondContact O-N 2.84Å; R107-L109 PolarHBondContact O-N 2.81Å
110R98Very high97.6Very high98 Ų9854.8 Ų54.837%0.3729%0.287SS..EExtended strand (participates in β ladder)trans-155.1136.2-176-173.5174.3-178120.65.2111C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.54Å; C100-R110 WeakPolarHBondContact CA-O 3.42Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.29Å; D101-R110 PolarHBondContact O-N 3.32Å; L108-R110 WeakPolarHBondContact CD1-O 3.38Å; R110-H112 WeakPolarHBondContact CD-CE1 3.22Å; R110-H112 PolarHBondContact NE-CE1 2.89Å; R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 2.78Å; R110-E127 IonicContact NH1-OE1 3.62Å; R110-E127 PolarHBondContact NH1-OE1 3.4Å; R110-E127 IonicContact NH1-OE2 3.17Å; R110-E127 VanDerWaalsContact NH2-CG 3.26Å; R110-E127 IonicContact NH2-OE1 3.56Å; R110-E127 PolarHBondContact NH2-OE1 3.29Å
111G98.6Very high97.6Very high5 Ų561.1 Ų61.15%0.05232%0.321CS..EExtended strand (participates in β ladder)trans-102.3149.9167.200000110.9
112H98.6Very high97.6Very high29 Ų2960.6 Ų60.613%0.13432%0.317CS..EExtended strand (participates in β ladder)trans-131.6137.4179.6-55-94.3000109.6M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.76Å; M97-H112 HydrophobicContact SD-CB 4.07Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.42Å; Y98-H112 WeakPolarHBondContact CB-O 3.38Å; G99-H112 PolarHBondContact N-O 3.04Å; G99-H112 PolarHBondContact O-N 3.06Å; D101-H112 IonicContact OD1-NE2 3.4Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 2.7Å; D101-H112 IonicContact OD2-NE2 3.73Å; D101-H112 PolarHBondContact OD2-NE2 3.47Å; R110-H112 WeakPolarHBondContact CD-CE1 3.22Å; R110-H112 PolarHBondContact NE-CE1 2.89Å
113D98.7Very high97.7Very high3 Ų360.6 Ų60.62%0.01632%0.317CS..EExtended strand (participates in β ladder)trans-154.3107166.2-174.615.2000108.3M97 Y115 A124 L125 R155M97-D113 WeakPolarHBondContact O-CA 3.46Å; D113-Y115 WeakPolarHBondContact OD1-CE2 3.08Å; D113-A124 WeakPolarHBondContact O-CA 3.02Å; D113-L125 HydrophobicContact CB-CB 3.93Å; D113-L125 HydrophobicContact CB-CD2 4.13Å; D113-L125 WeakPolarHBondContact O-CB 3.33Å; D113-L125 PolarHBondContact O-N 2.86Å; D113-R155 WeakPolarHBondContact OD2-CD 3.25Å; D113-R155 WeakPolarHBondContact OD2-CG 3.21Å; D113-R155 IonicContact OD2-CZ 3.99Å; D113-R155 IonicContact OD2-NE 2.73Å; D113-R155 PolarHBondContact OD2-NE 3.26Å
114Q98.6Very high97.7Very high92 Ų9261.9 Ų61.943%0.4333%0.327SS..EExtended strand (participates in β ladder)trans-137.9144.4-174.164.4-175.216.100111.4S96 M97 A124S96-Q114 CarbonylContact C-O 3.43Å; S96-Q114 WeakPolarHBondContact CA-O 3.4Å; S96-Q114 WeakPolarHBondContact CB-O 3.36Å; M97-Q114 HydrophobicContact CB-CG 3.9Å; M97-Q114 HydrophobicContact CE-CG 4Å; M97-Q114 PolarHBondContact N-O 2.95Å; M97-Q114 WeakPolarHBondContact O-CG 3.48Å; M97-Q114 PolarHBondContact O-N 3.43Å; Q114-A124 HydrophobicContact CB-CB 3.99Å
115Y98.8Very high98Very high22 Ų2256.8 Ų56.89%0.08629%0.293CS..EExtended strand (participates in β ladder)trans-125143.5-178.3-66.3-101000110.5Y73 Q95 D113 Y122 I123 W146 R155Y73-Y115 WeakPolarHBondContact OH-CE1 3.07Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 VanDerWaalsContact O-CA 3.31Å; Q95-Y115 WeakPolarHBondContact O-CA 3.13Å; D113-Y115 WeakPolarHBondContact OD1-CE2 3.08Å; Y115-Y122 WeakPolarHBondContact O-CB 3.16Å; Y115-Y122 PolarHBondContact O-N 2.83Å; Y115-I123 HydrophobicContact CD2-CG2 4.03Å; Y115-I123 HydrophobicContact CG-CG2 4.32Å; Y115-I123 PolarHBondContact N-O 2.67Å; Y115-I123 PolarHBondContact O-N 2.82Å; Y115-W146 AromaticContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CZ3 4.2Å; Y115-W146 HydrophobicContact CE1-CH2 4.46Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 AromaticContact CE2-CZ3 3.95Å; Y115-W146 HydrophobicContact CE2-CZ3 3.95Å; Y115-W146 HydrophobicContact CG-CH2 4.47Å; Y115-W146 AromaticContact CZ-CH2 3.81Å; Y115-R155 PolarHBondContact OH-NH2 3.2Å
116A98.8Very high98.2Very high18 Ų1854.8 Ų54.815%0.14928%0.282CS..EExtended strand (participates in β ladder)trans-132.4143.6176.100000110.9Q95 K120Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 2.94Å; Q95-A116 PolarHBondContact O-N 2.95Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.5Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.43Å
117Y98.8Very high98.4Very high12 Ų1260.5 Ų60.55%0.04731%0.306CS..EExtended strand (participates in β ladder)trans-125127.8177.5-173.5-117.5000110.1L77 A80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.11Å; A80-Y117 HydrophobicContact CB-CD1 4.42Å; A80-Y117 HydrophobicContact CB-CD2 4.03Å; A80-Y117 HydrophobicContact CB-CE1 4Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å; A80-Y117 HydrophobicContact CB-CG 4.42Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.53Å; Y84-Y117 HydrophobicContact CD2-CE1 3.53Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.33Å; Q86-Y117 PolarHBondContact OE1-OH 3.44Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.47Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 2.85Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.36Å; L94-Y117 HydrophobicContact CB-CD2 4.42Å; L94-Y117 HydrophobicContact CD1-CD2 4.36Å; Y117-G119 PolarHBondContact O-N 2.98Å; Y117-K120 PolarHBondContact N-O 2.65Å; Y117-K120 PolarHBondContact O-N 3.24Å
118D98.3Very high98.5Very high63 Ų6356.4 Ų56.434%0.33730%0.296SS..THydrogen-bonded Turntrans48.840-174.2-66.9-22.8000113.3H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 2.97Å; H92-D118 IonicContact CE1-OD2 2.97Å; H92-D118 IonicContact CG-OD1 3.05Å; H92-D118 IonicContact CG-OD2 2.98Å; H92-D118 IonicContact ND1-OD1 3.26Å; H92-D118 IonicContact ND1-OD2 3.93Å; H92-D118 PolarHBondContact ND1-OD2 3.08Å; T93-D118 PolarHBondContact N-OD1 3.17Å; T93-D118 PolarHBondContact O-N 3.37Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.88Å
119G97.6Very high98.5Very high60 Ų6054.5 Ų54.562%0.61929%0.286SS*.THydrogen-bonded Turntrans76.99177.700000115.2Y117Y117-G119 PolarHBondContact O-N 2.98Å
120K98.5Very high98.5Very high162 Ų16257.2 Ų57.270%0.70429%0.289SS*.EExtended strand (participates in β ladder)trans-114.2147.3175.4-61.9-178.2-178.1178.10110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.5Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.43Å; Y117-K120 PolarHBondContact N-O 2.65Å; Y117-K120 PolarHBondContact O-N 3.24Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.88Å; K120-Y122 PolarHBondContact O-N 3.41Å
121D98.7Very high98.5Very high134 Ų13454.3 Ų54.372%0.71728%0.283SS*.EExtended strand (participates in β ladder)trans-53.8137.1174.5-63.7-13.6000110.5A135D121-A135 HydrophobicContact CB-CB 4.17Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.8Very high98.5Very high18 Ų1854.5 Ų54.57%0.07128%0.282CS..EExtended strand (participates in β ladder)trans-114.5-66178.6-177.7-108.8000110.3Y84 Y115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.22Å; Y115-Y122 WeakPolarHBondContact O-CB 3.16Å; Y115-Y122 PolarHBondContact O-N 2.83Å; K120-Y122 PolarHBondContact O-N 3.41Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 2.77Å; Y122-A138 HydrophobicContact CE2-CB 4.47Å; Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.26Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3Å
123I98.8Very high98.5Very high3 Ų356.8 Ų56.82%0.01530%0.299CS..EExtended strand (participates in β ladder)trans-149.1142.5178-163.5172.5000110.3Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.03Å; Y115-I123 HydrophobicContact CG-CG2 4.32Å; Y115-I123 PolarHBondContact N-O 2.67Å; Y115-I123 PolarHBondContact O-N 2.82Å; I123-W132 HydrophobicContact CD1-CB 4.09Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.37Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.1Å; I123-T133 WeakPolarHBondContact CA-O 3.45Å; I123-T133 WeakPolarHBondContact CG1-O 3.36Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-Q143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.29Å; I123-W146 HydrophobicContact CG2-CE3 4.47Å; I123-W146 HydrophobicContact CG2-CH2 4.01Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å
124A98.8Very high98.5Very high31 Ų3157.7 Ų57.726%0.25631%0.307SS..EExtended strand (participates in β ladder)trans-135.5141.4178.300000111.9D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.02Å; Q114-A124 HydrophobicContact CB-CB 3.99Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; A124-T133 PolarHBondContact N-O 2.95Å; A124-T133 PolarHBondContact O-N 3.34Å
125L98.8Very high98.5Very high15 Ų1556.2 Ų56.28%0.07931%0.31CS..EExtended strand (participates in β ladder)trans-71.9129.8170.3-174.766.1000108.8D113 L129 W132 A152 R155 L159D113-L125 HydrophobicContact CB-CB 3.93Å; D113-L125 HydrophobicContact CB-CD2 4.13Å; D113-L125 WeakPolarHBondContact O-CB 3.33Å; D113-L125 PolarHBondContact O-N 2.86Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 3.95Å; L125-W132 HydrophobicContact CB-CH2 4.03Å; L125-W132 HydrophobicContact CB-CZ3 3.6Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.49Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; L125-A152 HydrophobicContact CD1-CB 3.99Å; L125-R155 HydrophobicContact CD2-CB 4.07Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å
126N98.7Very high98.5Very high45 Ų4557.7 Ų57.724%0.24132%0.319CS..  trans-74.4162.6179.1-67.3-31.6000111.3D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.9Å; N126-L129 PolarHBondContact O-N 3.21Å; N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.28Å; N126-S131 PolarHBondContact N-O 2.62Å; N126-S131 PolarHBondContact ND2-O 3.13Å; N126-S131 PolarHBondContact ND2-OG 3.21Å; N126-T133 PolarHBondContact ND2-OG1 2.84Å; N126-T133 WeakPolarHBondContact OD1-CB 3.49Å; N126-T133 PolarHBondContact OD1-OG1 2.86Å
127E97.8Very high98.4Very high135 Ų13562.1 Ų62.163%0.63134%0.344SS*.THydrogen-bonded Turntrans-59.7-21.5-179.1-66.8180-162.700113.8R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 2.78Å; R110-E127 IonicContact NH1-OE1 3.62Å; R110-E127 PolarHBondContact NH1-OE1 3.4Å; R110-E127 IonicContact NH1-OE2 3.17Å; R110-E127 VanDerWaalsContact NH2-CG 3.26Å; R110-E127 IonicContact NH2-OE1 3.56Å; R110-E127 PolarHBondContact NH2-OE1 3.29Å; E127-L129 PolarHBondContact O-N 3.47Å
128D97.8Very high98.4Very high79 Ų7961.7 Ų61.742%0.42234%0.344SS..THydrogen-bonded Turntrans-71.6-9.2174.668.17.4000113.7N126 R130 S131N126-D128 PolarHBondContact O-N 2.9Å; D128-R130 WeakPolarHBondContact O-CG 3.49Å; D128-R130 PolarHBondContact O-N 2.89Å; D128-R130 PolarHBondContact OD1-N 2.82Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.07Å; D128-S131 PolarHBondContact OD1-OG 2.96Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 PolarHBondContact OD2-OG 2.82Å
129L98.4Very high98.4Very high9 Ų958.7 Ų58.75%0.04733%0.328CS..SBendtrans53.628.8-174.8-52.6-178.5000113.5L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.15Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 PolarHBondContact O-N 3.21Å; E127-L129 PolarHBondContact O-N 3.47Å; L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.83Å; L129-R156 HydrophobicContact CD1-CG 4.13Å; L129-L159 HydrophobicContact CD2-CD1 4Å; L129-E160 HydrophobicContact CD1-CG 4.29Å
130R98Very high98.4Very high169 Ų16959.5 Ų59.564%0.63832%0.315SS*.SBendtrans-135.2-28.8-174-70.4171.9-170.2-149.83.2112.9D128D128-R130 WeakPolarHBondContact O-CG 3.49Å; D128-R130 PolarHBondContact O-N 2.89Å; D128-R130 PolarHBondContact OD1-N 2.82Å
131S98.3Very high98.4Very high37 Ų3754.9 Ų54.926%0.25930%0.298SS..  trans-119.7161.9-177.6640000111.8N126 D128N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.28Å; N126-S131 PolarHBondContact N-O 2.62Å; N126-S131 PolarHBondContact ND2-O 3.13Å; N126-S131 PolarHBondContact ND2-OG 3.21Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.07Å; D128-S131 PolarHBondContact OD1-OG 2.96Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 PolarHBondContact OD2-OG 2.82Å
132W98.8Very high98.4Very high8 Ų849.3 Ų49.33%0.0327%0.268CS..EExtended strand (participates in β ladder)trans-118.9147.1-178.7-61.292000110.9I123 A124 L125 Q143 W146 E151 A152 R155I123-W132 HydrophobicContact CD1-CB 4.09Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.37Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.1Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; L125-W132 HydrophobicContact CB-CE3 3.95Å; L125-W132 HydrophobicContact CB-CH2 4.03Å; L125-W132 HydrophobicContact CB-CZ3 3.6Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.49Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; W132-Q143 HydrophobicContact CB-CG 4.17Å; W132-Q143 PolarHBondContact O-NE2 3.11Å; W132-W146 AromaticContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CZ3 4.34Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.77Å; W132-W146 HydrophobicContact CE3-CE3 3.77Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.44Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CE3 3.63Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; W132-E151 HydrophobicContact CZ2-CB 4.33Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; W132-R155 HydrophobicContact CH2-CG 4.21Å; W132-R155 HydrophobicContact CZ2-CG 4.42Å
133T98.8Very high98.4Very high78 Ų7850.3 Ų50.348%0.47927%0.274SS..EExtended strand (participates in β ladder)trans-108.9116.2167.3-67.30000109.1I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.45Å; I123-T133 WeakPolarHBondContact CG1-O 3.36Å; A124-T133 PolarHBondContact N-O 2.95Å; A124-T133 PolarHBondContact O-N 3.34Å; N126-T133 PolarHBondContact ND2-OG1 2.84Å; N126-T133 WeakPolarHBondContact OD1-CB 3.49Å; N126-T133 PolarHBondContact OD1-OG1 2.86Å
134A98.7Very high98.4Very high22 Ų2257.9 Ų57.918%0.18230%0.302CS..EExtended strand (participates in β ladder)trans-93.2134.317400000110.9A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.76Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.33Å
135A98.6Very high98.4Very high60 Ų6061.9 Ų61.950%0.49631%0.314SS..SBendtrans-77.9-30.5-176.900000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.17Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 2.77Å
136D98.3Very high98.4Very high53 Ų5363.5 Ų63.528%0.28332%0.319SS..SBendtrans-148.7-176.9-178.566.826.5000113Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.45Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 PolarHBondContact OH-OD2 2.82Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.42Å; D136-A138 WeakPolarHBondContact OD1-CA 3.22Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 3.32Å; D136-A139 PolarHBondContact O-N 3.34Å; D136-A139 PolarHBondContact OD1-N 3.25Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 2.85Å
137T98.1Very high98.4Very high111 Ų11165.9 Ų65.968%0.68133%0.328SS*.Hα-helixtrans-67-27.8-178.851.60000113.5
138A97.8Very high98.4Very high4 Ų463.5 Ų63.53%0.03333%0.332CS..Hα-helixtrans-70.9-46.1174.400000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.47Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.42Å; D136-A138 WeakPolarHBondContact OD1-CA 3.22Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 3.32Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.33Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.48Å
139A98.4Very high98.4Very high0 Ų062.2 Ų62.20%033%0.333CS..Hα-helixtrans-62-32.1175.700000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.26Å; A134-A139 HydrophobicContact CB-CB 3.76Å; D136-A139 PolarHBondContact O-N 3.34Å; D136-A139 PolarHBondContact OD1-N 3.25Å; A139-I141 PolarHBondContact O-N 2.99Å; A139-T142 WeakPolarHBondContact O-CB 2.97Å; A139-T142 PolarHBondContact O-N 2.97Å; A139-Q143 PolarHBondContact O-N 3.49Å
140Q98.7Very high98.4Very high77 Ų7769.3 Ų69.336%0.3636%0.358SS..Hα-helixtrans-60.1-27.6173-75174.310.500113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 2.85Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.33Å; Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 3.48Å; Q140-R144 VanDerWaalsContact O-N 3.16Å
141I98.4Very high98.4Very high65 Ų6563.7 Ų63.733%0.33334%0.34SS..Hα-helixtrans-67.5-44.2174.2-55172.6000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4.07Å; Y83-I141 HydrophobicContact CE2-CB 4.07Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.32Å; Y83-I141 VanDerWaalsContact OH-CG2 3.31Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.39Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.48Å; A139-I141 PolarHBondContact O-N 2.99Å; I141-K145 WeakPolarHBondContact O-CG 3.36Å; I141-K145 PolarHBondContact O-N 3.16Å
142T98.3Very high98.4Very high16 Ų1662.3 Ų62.310%0.09833%0.331CS..Hα-helixtrans-63.4-46.5174.4-66.90000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; A139-T142 WeakPolarHBondContact O-CB 2.97Å; A139-T142 PolarHBondContact O-N 2.97Å; T142-R144 PolarHBondContact O-N 3.35Å; T142-K145 WeakPolarHBondContact O-CB 3.13Å; T142-K145 PolarHBondContact O-N 3.3Å; T142-K145 VanDerWaalsContact O-N 3.1Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 VanDerWaalsContact CG2-CE2 3.49Å; T142-W146 HydrophobicContact CG2-CE3 4.18Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.28Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.44Å; T142-W146 PolarHBondContact O-N 3.41Å
143Q98.7Very high98.4Very high39 Ų3967.2 Ų67.218%0.18235%0.354CS..Hα-helixtrans-51.6-53.1178.6174.8172.117.300112I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.83Å; W132-Q143 HydrophobicContact CB-CG 4.17Å; W132-Q143 PolarHBondContact O-NE2 3.11Å; A134-Q143 HydrophobicContact CB-CB 4.33Å; A139-Q143 PolarHBondContact O-N 3.49Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.38Å; Q143-W146 PolarHBondContact O-N 3.2Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.1Å; Q143-E147 PolarHBondContact NE2-OE1 3.43Å; Q143-E147 WeakPolarHBondContact O-CB 3.37Å; Q143-E147 WeakPolarHBondContact O-CG 3.3Å; Q143-E147 PolarHBondContact O-N 3.19Å
144R98.7Very high98.3Very high162 Ų16269.3 Ų69.361%0.61136%0.358SS*.Hα-helixtrans-60.6-37.1-179.2-68.6171.6-168.4164.17.3112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 3.48Å; Q140-R144 VanDerWaalsContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 3.35Å; R144-A148 WeakPolarHBondContact O-CB 3.35Å; R144-A148 PolarHBondContact O-N 2.91Å
145K98.2Very high98.3Very high116 Ų11672.4 Ų72.450%0.50437%0.365SS..Hα-helixtrans-66.6-45.3176.1-72.1178.1173.6-172.50111.3Y83 I141 T142 Q143 A148 A149Y83-K145 WeakPolarHBondContact OH-CE 3.45Å; Y83-K145 PolarHBondContact OH-NZ 3.46Å; I141-K145 WeakPolarHBondContact O-CG 3.36Å; I141-K145 PolarHBondContact O-N 3.16Å; T142-K145 WeakPolarHBondContact O-CB 3.13Å; T142-K145 PolarHBondContact O-N 3.3Å; T142-K145 VanDerWaalsContact O-N 3.1Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.38Å; K145-A148 PolarHBondContact O-N 3.33Å; K145-A149 WeakPolarHBondContact O-CB 3.44Å; K145-A149 PolarHBondContact O-N 3.48Å
146W98.4Very high98.3Very high48 Ų4873.1 Ų73.118%0.18236%0.355CS..Hα-helixtrans-68.3-36.8-179.3-74.96.2000112.5Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CZ3 4.2Å; Y115-W146 HydrophobicContact CE1-CH2 4.46Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 AromaticContact CE2-CZ3 3.95Å; Y115-W146 HydrophobicContact CE2-CZ3 3.95Å; Y115-W146 HydrophobicContact CG-CH2 4.47Å; Y115-W146 AromaticContact CZ-CH2 3.81Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.29Å; I123-W146 HydrophobicContact CG2-CE3 4.47Å; I123-W146 HydrophobicContact CG2-CH2 4.01Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å; W132-W146 AromaticContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CZ3 4.34Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.77Å; W132-W146 HydrophobicContact CE3-CE3 3.77Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.44Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CE3 3.63Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 VanDerWaalsContact CG2-CE2 3.49Å; T142-W146 HydrophobicContact CG2-CE3 4.18Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.28Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.44Å; T142-W146 PolarHBondContact O-N 3.41Å; Q143-W146 PolarHBondContact O-N 3.2Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.57Å; W146-A149 PolarHBondContact O-N 3.43Å; W146-R150 WeakPolarHBondContact O-CA 3.45Å; W146-R150 PolarHBondContact O-N 2.85Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CD2-CG 4.48Å; W146-E151 HydrophobicContact CG-CB 4.1Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 3Å
147E98.5Very high98.3Very high95 Ų9573.6 Ų73.644%0.44437%0.366SS..Hα-helixtrans-64.4-46.2172-72.8169.5174.100111.3Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.1Å; Q143-E147 PolarHBondContact NE2-OE1 3.43Å; Q143-E147 WeakPolarHBondContact O-CB 3.37Å; Q143-E147 WeakPolarHBondContact O-CG 3.3Å; Q143-E147 PolarHBondContact O-N 3.19Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.19Å; E147-R150 PolarHBondContact O-N 3.42Å; E147-R150 VanDerWaalsContact O-N 3.14Å
148A98.4Very high98.3Very high86 Ų8670.8 Ų70.871%0.71134%0.344SS*.Hα-helixtrans-62.7-35.4176.700000112.9R144 K145R144-A148 WeakPolarHBondContact O-CB 3.35Å; R144-A148 PolarHBondContact O-N 2.91Å; K145-A148 PolarHBondContact O-N 3.33Å
149A98.1Very high98.4Very high52 Ų5270.7 Ų70.743%0.4334%0.343SS..THydrogen-bonded Turntrans-87.2-117700000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.44Å; K145-A149 PolarHBondContact O-N 3.48Å; W146-A149 CarbonylContact O-C 3.57Å; W146-A149 PolarHBondContact O-N 3.43Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.19Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 3.33Å
150R97.9Very high98.3Very high157 Ų15775 Ų7559%0.59236%0.363SS*.THydrogen-bonded Turntrans53.937.9-177.4-58.7172.9171.1-131.98.6113.5W146 E147 A152 E153W146-R150 WeakPolarHBondContact O-CA 3.45Å; W146-R150 PolarHBondContact O-N 2.85Å; E147-R150 PolarHBondContact O-N 3.42Å; E147-R150 VanDerWaalsContact O-N 3.14Å; R150-A152 PolarHBondContact O-N 3.5Å; R150-E153 HydrophobicContact CB-CG 4.13Å; R150-E153 WeakPolarHBondContact CD-OE1 3.4Å; R150-E153 IonicContact CZ-OE1 2.91Å; R150-E153 IonicContact NE-OE1 3.81Å; R150-E153 IonicContact NH1-OE1 3.87Å; R150-E153 PolarHBondContact NH1-OE1 3.48Å; R150-E153 IonicContact NH1-OE2 3.66Å; R150-E153 WeakPolarHBondContact O-CB 3.37Å; R150-E153 PolarHBondContact O-N 3.24Å
151E98.1Very high98.3Very high52 Ų5272.4 Ų72.424%0.24336%0.356CS..Hα-helixtrans-59-31.8-178.4-67.4-67.5171.500112.6W132 W146 A149 E153 Q154 R155W132-E151 HydrophobicContact CZ2-CB 4.33Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CD2-CG 4.48Å; W146-E151 HydrophobicContact CG-CB 4.1Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 3Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 3.33Å; E151-E153 PolarHBondContact O-N 3.02Å; E151-Q154 PolarHBondContact O-N 3.28Å; E151-Q154 VanDerWaalsContact O-N 3.17Å; E151-Q154 PolarHBondContact OE2-NE2 2.87Å; E151-R155 WeakPolarHBondContact O-CG 3.43Å; E151-R155 PolarHBondContact O-N 2.85Å
152A98.5Very high98.3Very high8 Ų874.6 Ų74.67%0.06637%0.365CS..Hα-helixtrans-59.6-33.7175.700000112.4L125 W132 R150 R155 R156L125-A152 HydrophobicContact CD1-CB 3.99Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; R150-A152 PolarHBondContact O-N 3.5Å; A152-R155 PolarHBondContact O-N 3.33Å; A152-R156 WeakPolarHBondContact O-CB 3.44Å; A152-R156 PolarHBondContact O-N 2.87Å
153E98.3Very high98.3Very high111 Ų11173.8 Ų73.852%0.51936%0.361SS..Hα-helixtrans-65.8-40.9177.8-62.5179.8-166.300111R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.13Å; R150-E153 WeakPolarHBondContact CD-OE1 3.4Å; R150-E153 IonicContact CZ-OE1 2.91Å; R150-E153 IonicContact NE-OE1 3.81Å; R150-E153 IonicContact NH1-OE1 3.87Å; R150-E153 PolarHBondContact NH1-OE1 3.48Å; R150-E153 IonicContact NH1-OE2 3.66Å; R150-E153 WeakPolarHBondContact O-CB 3.37Å; R150-E153 PolarHBondContact O-N 3.24Å; E151-E153 PolarHBondContact O-N 3.02Å; E153-A157 WeakPolarHBondContact O-CB 3.41Å; E153-A157 PolarHBondContact O-N 2.62Å
154Q97.5Very high98.3Very high121 Ų12172.3 Ų72.357%0.56535%0.354SS*.Hα-helixtrans-67.8-45.4176.8-64.8179.665.400111.5E151 R156 A157 Y158E151-Q154 PolarHBondContact O-N 3.28Å; E151-Q154 VanDerWaalsContact O-N 3.17Å; E151-Q154 PolarHBondContact OE2-NE2 2.87Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; Q154-R156 PolarHBondContact O-N 3.33Å; Q154-A157 PolarHBondContact O-N 3.05Å; Q154-Y158 PolarHBondContact O-N 3.44Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å
155R98.2Very high98.3Very high87 Ų8770.8 Ų70.833%0.32835%0.354SS..Hα-helixtrans-61.5-44.3176.7-66.9-61.3-174.8-151.1-9.4111.6D113 Y115 L125 W132 E151 A152 A157 Y158 L159D113-R155 WeakPolarHBondContact OD2-CD 3.25Å; D113-R155 WeakPolarHBondContact OD2-CG 3.21Å; D113-R155 IonicContact OD2-CZ 3.99Å; D113-R155 IonicContact OD2-NE 2.73Å; D113-R155 PolarHBondContact OD2-NE 3.26Å; Y115-R155 PolarHBondContact OH-NH2 3.2Å; L125-R155 HydrophobicContact CD2-CB 4.07Å; W132-R155 HydrophobicContact CH2-CG 4.21Å; W132-R155 HydrophobicContact CZ2-CG 4.42Å; E151-R155 WeakPolarHBondContact O-CG 3.43Å; E151-R155 PolarHBondContact O-N 2.85Å; A152-R155 PolarHBondContact O-N 3.33Å; R155-A157 PolarHBondContact O-N 3.12Å; R155-Y158 PolarHBondContact O-N 3.05Å; R155-L159 WeakPolarHBondContact O-CB 3.42Å; R155-L159 WeakPolarHBondContact O-CG 3.35Å; R155-L159 PolarHBondContact O-N 2.88Å
156R98.4Very high98.3Very high75 Ų7569 Ų6928%0.28334%0.344SS..Hα-helixtrans-60.2-44.7175.9-177.1174.4179.4-136.6-17.4112.1L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.83Å; L129-R156 HydrophobicContact CD1-CG 4.13Å; A152-R156 WeakPolarHBondContact O-CB 3.44Å; A152-R156 PolarHBondContact O-N 2.87Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; Q154-R156 PolarHBondContact O-N 3.33Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.61Å; R156-L159 PolarHBondContact O-N 3.41Å; R156-E160 HydrophobicContact CG-CG 4.09Å; R156-E160 IonicContact CZ-OE1 2.62Å; R156-E160 VanDerWaalsContact CZ-OE1 3.27Å; R156-E160 IonicContact CZ-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-CD 3.3Å; R156-E160 IonicContact NE-OE1 2.61Å; R156-E160 PolarHBondContact NE-OE1 3.02Å; R156-E160 IonicContact NE-OE2 3.66Å; R156-E160 PolarHBondContact NE-OE2 3.05Å; R156-E160 IonicContact NH2-OE1 3.73Å; R156-E160 PolarHBondContact NH2-OE1 3.33Å; R156-E160 IonicContact NH2-OE2 3.95Å; R156-E160 PolarHBondContact NH2-OE2 3.03Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 3.23Å
157A98.6Very high98.3Very high64 Ų6466.7 Ų66.753%0.52934%0.335SS..Hα-helixtrans-59.2-43.1178.400000112.1E153 Q154 R155 G161E153-A157 WeakPolarHBondContact O-CB 3.41Å; E153-A157 PolarHBondContact O-N 2.62Å; Q154-A157 PolarHBondContact O-N 3.05Å; R155-A157 PolarHBondContact O-N 3.12Å; A157-G161 PolarHBondContact O-N 3.05Å
158Y98.4Very high98.2Very high52 Ų5267.8 Ų67.820%0.20434%0.335CS..Hα-helixtrans-63.7-47.3173.8170.8-97.6000112.2Y98 Q154 R155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.85Å; Y98-Y158 HydrophobicContact CD2-CE1 3.85Å; Y98-Y158 AromaticContact CE2-CE1 3.86Å; Y98-Y158 HydrophobicContact CE2-CE1 3.86Å; Q154-Y158 PolarHBondContact O-N 3.44Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å; R155-Y158 PolarHBondContact O-N 3.05Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.61Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 3.11Å; Y158-E162 HydrophobicContact CD2-CB 3.87Å; Y158-E162 HydrophobicContact CE2-CB 4.07Å; Y158-E162 PolarHBondContact O-N 3.34Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 3.05Å
159L98.7Very high98.1Very high2 Ų269.4 Ų69.41%0.0132%0.323CS..Hα-helixtrans-68.5-36.9-175.2-69.8169.3000113G99 L125 L129 R155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.37Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å; L129-L159 HydrophobicContact CD2-CD1 4Å; R155-L159 WeakPolarHBondContact O-CB 3.42Å; R155-L159 WeakPolarHBondContact O-CG 3.35Å; R155-L159 PolarHBondContact O-N 2.88Å; R156-L159 PolarHBondContact O-N 3.41Å; L159-V164 WeakPolarHBondContact O-CG2 3.35Å
160E98.3Very high98Very high90 Ų9067 Ų6742%0.42130%0.303SS..Hα-helixtrans-81.6-23.1177.1-69.8-179.1166.600113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.29Å; R156-E160 HydrophobicContact CG-CG 4.09Å; R156-E160 IonicContact CZ-OE1 2.62Å; R156-E160 VanDerWaalsContact CZ-OE1 3.27Å; R156-E160 IonicContact CZ-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-CD 3.3Å; R156-E160 IonicContact NE-OE1 2.61Å; R156-E160 PolarHBondContact NE-OE1 3.02Å; R156-E160 IonicContact NE-OE2 3.66Å; R156-E160 PolarHBondContact NE-OE2 3.05Å; R156-E160 IonicContact NH2-OE1 3.73Å; R156-E160 PolarHBondContact NH2-OE1 3.33Å; R156-E160 IonicContact NH2-OE2 3.95Å; R156-E160 PolarHBondContact NH2-OE2 3.03Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 3.23Å
161G98.3Very high97.8Very high22 Ų2260.9 Ų60.923%0.22728%0.282CS..THydrogen-bonded Turntrans-109.4-98.6-177.300000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.05Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 3.11Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.87Å; G161-C163 VanDerWaalsContact O-N 3.14Å; G161-V164 PolarHBondContact O-N 3.36Å; G161-E165 PolarHBondContact O-N 3.34Å
162E98.1Very high97.6Very high111 Ų11164.4 Ų64.452%0.51930%0.298SS..Hα-helixtrans-52.1-40.6-169.9-68.7-178-163.600113.6Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.87Å; Y158-E162 HydrophobicContact CE2-CB 4.07Å; Y158-E162 PolarHBondContact O-N 3.34Å; E162-V164 VanDerWaalsContact C-N 3.35Å; E162-V164 PolarHBondContact O-N 3.07Å; E162-E165 PolarHBondContact O-N 3.14Å; E162-W166 WeakPolarHBondContact O-CB 3.48Å; E162-W166 PolarHBondContact O-N 3.29Å
163C98.6Very high97.3Very high0 Ų066 Ų660%031%0.305CS..Hα-helixtrans-59.3-46.3178.7-171.80000111.8M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.23Å; M4-C163 WeakPolarHBondContact CE-O 3.28Å; M4-C163 VanDerWaalsContact CE-SG 3.57Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.24Å; C100-C163 PolarHBondContact N-SG 3.05Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 2.82Å; C100-C163 VanDerWaalsContact SG-O 3.42Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 3.05Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.87Å; G161-C163 VanDerWaalsContact O-N 3.14Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3Å
164V98.6Very high96.8Very high8 Ų860.7 Ų60.75%0.04828%0.281CS..Hα-helixtrans-68.5-40.8179.9174.40000110.8V102 G106 L108 L159 G161 E162 R168V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.2Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.96Å; L159-V164 WeakPolarHBondContact O-CG2 3.35Å; G161-V164 PolarHBondContact O-N 3.36Å; E162-V164 VanDerWaalsContact C-N 3.35Å; E162-V164 PolarHBondContact O-N 3.07Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.27Å; V164-R168 VanDerWaalsContact O-N 3.07Å
165E98.4Very high96.1Very high129 Ų12959 Ų5960%0.60327%0.272SS*.Hα-helixtrans-63.4-47.8178.7-68.9179.8174.300111.8G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.34Å; E162-E165 PolarHBondContact O-N 3.14Å; E165-R168 PolarHBondContact O-N 3.18Å; E165-R169 PolarHBondContact O-N 2.76Å
166W98Very high94.8Very high79 Ų7960.9 Ų60.930%0.29929%0.289SS..Hα-helixtrans-65.7-43.2177.4-82.3112.7000112.4M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.02Å; M4-W166 HydrophobicContact SD-CB 4.4Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.22Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.73Å; Y58-W166 HydrophobicContact CE2-CH2 3.73Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CZ3 3.75Å; E162-W166 WeakPolarHBondContact O-CB 3.48Å; E162-W166 PolarHBondContact O-N 3.29Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.44Å; W166-R169 VanDerWaalsContact CZ3-CD 3.49Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 2.96Å; W166-R169 VanDerWaalsContact O-N 3.14Å; W166-Y170 HydrophobicContact CB-CD2 4.48Å; W166-Y170 HydrophobicContact CB-CE2 3.93Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.21Å; W166-Y170 AromaticContact CE3-CZ 3.35Å; W166-Y170 AromaticContact CZ3-CE1 3.76Å; W166-Y170 HydrophobicContact CZ3-CE1 3.76Å; W166-Y170 AromaticContact CZ3-CZ 4Å; W166-Y170 VanDerWaalsContact O-CD2 3.25Å; W166-Y170 WeakPolarHBondContact O-CD2 3.47Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.03Å
167L98.1Very high93.2Very high0 Ų063.5 Ų63.50%030%0.302CS..Hα-helixtrans-58-45176.2175.552.3000111.2H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.76Å; V27-L167 HydrophobicContact CG2-CD1 4.26Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3Å; L167-R169 PolarHBondContact O-N 2.92Å; L167-Y170 PolarHBondContact O-N 3.18Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 WeakPolarHBondContact O-CB 3.32Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.36Å; L167-L171 PolarHBondContact O-N 2.91Å
168R96.4Very high91.4Very high118 Ų11861.5 Ų61.545%0.44528%0.282SS..Hα-helixtrans-61.1-42.9176-72.1173.6-175.4175.93.3112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.94Å; G106-R168 PolarHBondContact O-NH2 3.39Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.27Å; V164-R168 VanDerWaalsContact O-N 3.07Å; E165-R168 PolarHBondContact O-N 3.18Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.44Å; R168-L171 PolarHBondContact O-N 3.07Å; R168-E172 PolarHBondContact O-N 2.95Å
169R96Very high89.2Confident120 Ų12065.8 Ų65.845%0.45330%0.304SS..Hα-helixtrans-61-46.6176.5178.8-179.2173.3105.3-5.3111.4E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 2.68Å; E54-R169 IonicContact OE1-NE 2.89Å; E54-R169 PolarHBondContact OE1-NE 3.28Å; E54-R169 IonicContact OE1-NH2 2.74Å; E54-R169 PolarHBondContact OE1-NH2 3.4Å; E54-R169 IonicContact OE2-CZ 3.83Å; E54-R169 IonicContact OE2-NE 3.74Å; E54-R169 IonicContact OE2-NH2 3.54Å; E54-R169 PolarHBondContact OE2-NH2 2.98Å; E165-R169 PolarHBondContact O-N 2.76Å; W166-R169 VanDerWaalsContact CZ3-CD 3.49Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 2.96Å; W166-R169 VanDerWaalsContact O-N 3.14Å; L167-R169 PolarHBondContact O-N 2.92Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.43Å; R169-E172 PolarHBondContact O-N 3.45Å; R169-N173 WeakPolarHBondContact O-CB 3.37Å; R169-N173 PolarHBondContact O-N 3.1Å; R169-N173 PolarHBondContact O-OD1 3.17Å
170Y95.9Very high86.9Confident2 Ų275.8 Ų75.81%0.00834%0.342CS..Hα-helixtrans-66.2-36.9-179.8-61.7-30.3000112.7M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.67Å; M4-Y170 HydrophobicContact SD-CE2 3.54Å; M4-Y170 VanDerWaalsContact SD-CE2 3.54Å; V27-Y170 HydrophobicContact CG2-CD2 3.92Å; V27-Y170 HydrophobicContact CG2-CG 4.38Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.04Å; F32-Y170 AromaticContact CE2-CE2 3.56Å; F32-Y170 HydrophobicContact CE2-CE2 3.56Å; F32-Y170 AromaticContact CE2-CZ 3.83Å; F32-Y170 HydrophobicContact CZ-CD2 4.12Å; F32-Y170 AromaticContact CZ-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CE2 3.7Å; W50-Y170 HydrophobicContact CH2-CG 4.24Å; W50-Y170 AromaticContact CZ3-CD1 3.87Å; W50-Y170 HydrophobicContact CZ3-CD1 3.87Å; W50-Y170 AromaticContact CZ3-CG 3.78Å; W50-Y170 HydrophobicContact CZ3-CG 3.78Å; I51-Y170 HydrophobicContact CD1-CD1 3.69Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.26Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.35Å; Y58-Y170 PolarHBondContact OH-OH 3.21Å; W166-Y170 HydrophobicContact CB-CD2 4.48Å; W166-Y170 HydrophobicContact CB-CE2 3.93Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.21Å; W166-Y170 AromaticContact CE3-CZ 3.35Å; W166-Y170 AromaticContact CZ3-CE1 3.76Å; W166-Y170 HydrophobicContact CZ3-CE1 3.76Å; W166-Y170 AromaticContact CZ3-CZ 4Å; W166-Y170 VanDerWaalsContact O-CD2 3.25Å; W166-Y170 WeakPolarHBondContact O-CD2 3.47Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.03Å; L167-Y170 PolarHBondContact O-N 3.18Å; Y170-N173 PolarHBondContact O-N 3.3Å; Y170-G174 PolarHBondContact O-N 2.92Å
171L95.1Very high84.3Confident28 Ų2878.6 Ų78.615%0.14738%0.38CS..Hα-helixtrans-63-43.3173.4-70.7166.5000111.8H2 V27 L167 R168 R169 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.61Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å; V27-L171 HydrophobicContact CG1-CD2 3.96Å; V27-L171 HydrophobicContact CG1-CG 4.45Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 WeakPolarHBondContact O-CB 3.32Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.36Å; L167-L171 PolarHBondContact O-N 2.91Å; R168-L171 PolarHBondContact O-N 3.07Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.43Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.06Å; L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 PolarHBondContact O-N 3.38Å; L171-L178 HydrophobicContact CD2-CD1 4.12Å
172E93.6Very high83.6Confident125 Ų12581.5 Ų81.558%0.58439%0.388SS*.Hα-helixtrans-66.5-43.3176.9-17161.8-15500111.4R168 R169 G174 K175R168-E172 PolarHBondContact O-N 2.95Å; R169-E172 PolarHBondContact O-N 3.45Å; E172-G174 PolarHBondContact O-N 3.35Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 3.14Å; E172-K175 IonicContact OE2-NZ 3.89Å
173N91.6Very high82.8Confident41 Ų4179.9 Ų79.922%0.21938%0.381CS..Hα-helixtrans-61-35.3175.3-66.1-6.9000112.1Q53 E54 R169 Y170Q53-N173 PolarHBondContact NE2-ND2 3.45Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 3.16Å; E54-N173 PolarHBondContact OE1-ND2 3.28Å; R169-N173 WeakPolarHBondContact O-CB 3.37Å; R169-N173 PolarHBondContact O-N 3.1Å; R169-N173 PolarHBondContact O-OD1 3.17Å; Y170-N173 PolarHBondContact O-N 3.3Å
174G87.9Confident82Confident1 Ų184.3 Ų84.31%0.0140%0.402CS..THydrogen-bonded Turntrans-96.22.8-176.700000115.1Y170 L171 E172 D176 K177 L178Y170-G174 PolarHBondContact O-N 2.92Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.06Å; E172-G174 PolarHBondContact O-N 3.35Å; G174-D176 VanDerWaalsContact C-N 3.33Å; G174-D176 PolarHBondContact O-N 3.37Å; G174-D176 VanDerWaalsContact O-N 3.16Å; G174-K177 CarbonylContact O-C 3.59Å; G174-K177 WeakPolarHBondContact O-CA 3.34Å; G174-K177 PolarHBondContact O-N 2.91Å; G174-L178 PolarHBondContact O-N 2.88Å
175K82.1Confident81Confident84 Ų8488.8 Ų88.837%0.36542%0.423SS..Hα-helixtrans-51.2-45.2-165.4-168.8174.2-173.1167.80114.6L171 E172 K177 E179L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 PolarHBondContact O-N 3.38Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 3.14Å; E172-K175 IonicContact OE2-NZ 3.89Å; K175-K177 PolarHBondContact O-N 3.37Å; K175-K177 VanDerWaalsContact O-N 3.14Å; K175-E179 HydrophobicContact CG-CG 4.39Å; K175-E179 PolarHBondContact O-N 3.44Å
176D70.9Confident79.9Confident128 Ų12886.3 Ų86.368%0.68441%0.412SS*.Hα-helixtrans-65.7-17.3179.5-73.2-24.9000114.1G174 R180G174-D176 VanDerWaalsContact C-N 3.33Å; G174-D176 PolarHBondContact O-N 3.37Å; G174-D176 VanDerWaalsContact O-N 3.16Å; D176-R180 WeakPolarHBondContact O-CD 3.5Å; D176-R180 PolarHBondContact O-NE 2.93Å
177K66.1Low78.7Confident129 Ų12986.8 Ų86.856%0.56142%0.419SS*.Hα-helixtrans-115.7-32-175.3-64.3-172.1-179.9179.40113.9G174 K175G174-K177 CarbonylContact O-C 3.59Å; G174-K177 WeakPolarHBondContact O-CA 3.34Å; G174-K177 PolarHBondContact O-N 2.91Å; K175-K177 PolarHBondContact O-N 3.37Å; K175-K177 VanDerWaalsContact O-N 3.14Å
178L60.5Low77.3Confident23 Ų2393 Ų9312%0.1245%0.449CS..Hα-helixtrans-82.1-29.6-178.5-66.6172.6000112.5V27 L171 G174 R180V27-L178 HydrophobicContact CG1-CD1 4.2Å; L171-L178 HydrophobicContact CD2-CD1 4.12Å; G174-L178 PolarHBondContact O-N 2.88Å; L178-R180 VanDerWaalsContact C-N 3.25Å; L178-R180 PolarHBondContact O-N 2.94Å
179E53.1Low75.8Confident141 Ų14191.1 Ų91.166%0.65945%0.45SS*.THydrogen-bonded Turntrans-80.5-1.6176.3-64.4-177.1167.500113.6K175K175-E179 HydrophobicContact CG-CG 4.39Å; K175-E179 PolarHBondContact O-N 3.44Å
180R49.2Very low74.1Confident213 Ų21388.7 Ų88.780%0.80445%0.449SS*.THydrogen-bonded Turntrans-105.74.1-178.9-66.6-171.4-177.6-175.64.3114.3D176 L178D176-R180 WeakPolarHBondContact O-CD 3.5Å; D176-R180 PolarHBondContact O-NE 2.93Å; L178-R180 VanDerWaalsContact C-N 3.25Å; L178-R180 PolarHBondContact O-N 2.94Å
181A43.8Very low72.2Confident149 Ų14996.5 Ų96.5100%1.23149%0.49SS*.  trans-95.30177.300000111.3

Retrieved 181 of 181 residues in 149.6 ms (Link to these results)

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