A0A023T4T9_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A023T4T9, 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
1S93.3Very high97.9Very high102 Ų10236.8 Ų36.871%0.71319%0.193SC*.  0155.1037.80000106.9V102S1-V102 VanDerWaalsContact CA-O 3.24Å; S1-V102 WeakPolarHBondContact CA-O 3.03Å; S1-V102 VanDerWaalsContact CB-O 3.26Å; S1-V102 WeakPolarHBondContact CB-O 3.27Å
2H97.3Very high97.9Very high48 Ų4835.3 Ų35.322%0.22219%0.188CC..EExtended strand (participates in β ladder)trans-137.7164.8179.1-66.3-76.2000110.1D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.44Å; H2-D28 IonicContact CG-OD2 3.39Å; H2-D28 IonicContact ND1-OD1 3.59Å; H2-D28 IonicContact ND1-OD2 2.78Å; H2-D28 PolarHBondContact ND1-OD2 3.22Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.29Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.8Å; H2-V102 PolarHBondContact O-N 2.85Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.35Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.4Å
3S98.2Very high97.6Very high12 Ų1238.1 Ų38.18%0.08419%0.194CC..EExtended strand (participates in β ladder)trans-142.7149.7-177.7610000112.2R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.92Å; S3-V27 CarbonylContact O-C 3.49Å; S3-V27 WeakPolarHBondContact O-CA 3.39Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 3.39Å; S3-D28 PolarHBondContact OG-OD1 3.23Å; S3-C100 CarbonylContact C-O 3.58Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; S3-D101 WeakPolarHBondContact CB-OD1 3.47Å
4M98.6Very high97.1Very high0 Ų038.9 Ų38.90%020%0.203CC..EExtended strand (participates in β ladder)trans-125.4125.6167.8-174.7173.757.800108.5Y6 Y26 V27 F32 G99 C100 C163 W166 L167M4-Y6 HydrophobicContact CE-CE2 4.04Å; M4-Y6 HydrophobicContact CG-CE2 4Å; M4-Y6 HydrophobicContact SD-CE2 3.84Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; M4-F32 HydrophobicContact CG-CE1 4.32Å; M4-F32 HydrophobicContact CG-CZ 4.44Å; M4-F32 HydrophobicContact SD-CZ 4.18Å; M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.37Å; M4-C100 PolarHBondContact N-O 3.33Å; M4-C100 PolarHBondContact O-N 2.79Å; M4-C163 HydrophobicContact CE-CB 4.3Å; M4-C163 VanDerWaalsContact CE-O 3.28Å; M4-C163 WeakPolarHBondContact CE-O 3.5Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; M4-W166 HydrophobicContact CE-CB 3.88Å; M4-W166 HydrophobicContact SD-CB 4.26Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.01Å; M4-L167 HydrophobicContact CB-CD2 4.21Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å
5R98.6Very high96.5Very high62 Ų6242.3 Ų42.323%0.23425%0.252CS..EExtended strand (participates in β ladder)trans-131134.7-179.7-67.1-177176.776.513.9111.3S3 F7 G25 Y26 M97 D101S3-R5 PolarHBondContact OG-NH1 2.92Å; R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.68Å; R5-F7 HydrophobicContact CB-CZ 4.13Å; R5-G25 CarbonylContact O-C 3.47Å; R5-G25 WeakPolarHBondContact O-CA 3.24Å; R5-Y26 PolarHBondContact N-O 2.81Å; R5-Y26 PolarHBondContact O-N 3.02Å; R5-M97 HydrophobicContact CG-SD 4.34Å; R5-D101 IonicContact CZ-OD1 3.7Å; R5-D101 IonicContact NH1-OD1 2.77Å; R5-D101 IonicContact NH2-OD1 3.16Å; R5-D101 PolarHBondContact NH2-OD1 2.82Å; R5-D101 IonicContact NH2-OD2 2.69Å; R5-D101 PolarHBondContact NH2-OD2 3.47Å
6Y98.7Very high96Very high10 Ų1053.1 Ų53.14%0.03929%0.287CS..EExtended strand (participates in β ladder)trans-109.5138.2168.9-68.4-90000109.6M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.04Å; M4-Y6 HydrophobicContact CG-CE2 4Å; M4-Y6 HydrophobicContact SD-CE2 3.84Å; Y6-Y8 HydrophobicContact CD1-CE1 4.25Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; Y6-F32 HydrophobicContact CE1-CZ 4.02Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; Y6-V33 HydrophobicContact CE1-CG2 3.97Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.97Å; Y6-Y98 HydrophobicContact CD2-CE2 3.97Å; Y6-Y98 AromaticContact CD2-CZ 3.9Å; Y6-Y98 HydrophobicContact CG-CE1 4.21Å; Y6-Y98 HydrophobicContact CG-CE2 4.44Å; Y6-Y98 AromaticContact CG-CZ 3.92Å; Y6-Y98 PolarHBondContact N-O 3.02Å; Y6-Y98 PolarHBondContact O-N 3.17Å
7F98.8Very high95.6Very high81 Ų8153.5 Ų53.536%0.35531%0.306SS..EExtended strand (participates in β ladder)trans-122.8117.7175.4-58.9-98.6000109.1R5 A23 V24 Y26 T96 M97R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.68Å; R5-F7 HydrophobicContact CB-CZ 4.13Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.78Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.45Å; F7-V24 PolarHBondContact O-N 2.81Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 HydrophobicContact CE2-CD2 4.02Å; F7-T96 CarbonylContact C-O 3.54Å; F7-T96 WeakPolarHBondContact CA-O 3.05Å; F7-M97 HydrophobicContact CD1-CB 3.88Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 3.93Å; F7-M97 HydrophobicContact CE1-CG 3.27Å; F7-M97 HydrophobicContact CG-CG 4.42Å; F7-M97 HydrophobicContact CZ-CG 3.77Å
8Y98.7Very high95.5Very high6 Ų656.2 Ų56.22%0.02432%0.316CS..EExtended strand (participates in β ladder)trans-108.8138.7176.2-62.2-9.3000109.3Y6 F21 I22 A23 F66 N69 Y73 Q95 T96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.25Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y8-F21 HydrophobicContact CD1-CZ 4.26Å; Y8-F21 HydrophobicContact CD2-CE2 4.33Å; Y8-F21 AromaticContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CG-CE2 4.14Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.23Å; Y8-A23 HydrophobicContact CD1-CB 3.3Å; Y8-A23 HydrophobicContact CE1-CB 3.4Å; Y8-A23 VanDerWaalsContact CE1-CB 3.4Å; Y8-A23 HydrophobicContact CG-CB 4.25Å; Y8-F66 HydrophobicContact CE1-CD1 4.34Å; Y8-F66 AromaticContact CE1-CE1 3.83Å; Y8-F66 HydrophobicContact CE1-CE1 3.83Å; Y8-F66 AromaticContact CZ-CE1 3.72Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.46Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.31Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.24Å; Y8-Y73 HydrophobicContact CD2-CE1 4.46Å; Y8-Y73 HydrophobicContact CD2-CE2 4.01Å; Y8-Y73 AromaticContact CD2-CZ 3.69Å; Y8-Y73 VanDerWaalsContact CD2-OH 3.3Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.37Å; Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.26Å; Y8-T96 PolarHBondContact N-O 3.15Å; Y8-T96 PolarHBondContact O-N 3.26Å; Y8-Y98 HydrophobicContact CD2-CE1 4.17Å; Y8-Y98 HydrophobicContact CE1-CE1 4.17Å; Y8-Y98 AromaticContact CE2-CE1 3.52Å; Y8-Y98 HydrophobicContact CE2-CE1 3.52Å; Y8-Y98 AromaticContact CZ-CE1 3.51Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 3.15Å
9T98.8Very high95.5Very high30 Ų3054.4 Ų54.418%0.18431%0.307CS..EExtended strand (participates in β ladder)trans-138.5122.9179.4-60.60000108.8M11 F21 I22 T93 W94 Q95T9-M11 HydrophobicContact CG2-CE 4.24Å; T9-M11 HydrophobicContact CG2-CG 4.03Å; T9-M11 HydrophobicContact CG2-SD 4.35Å; T9-F21 CarbonylContact O-C 3.54Å; T9-F21 WeakPolarHBondContact O-CA 3.24Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 2.95Å; T9-T93 HydrophobicContact CG2-CG2 3.92Å; T9-W94 WeakPolarHBondContact CA-O 3.43Å; T9-Q95 HydrophobicContact CG2-CG 3.94Å
10A98.5Very high95.6Very high1 Ų155.7 Ų55.71%0.00831%0.307CS..EExtended strand (participates in β ladder)trans-113.9127.4169.900000110R20 F21 Y73 L77 T93 W94A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.25Å; A10-F21 HydrophobicContact CB-CD2 4.27Å; A10-Y73 HydrophobicContact CB-CD1 3.97Å; A10-Y73 HydrophobicContact CB-CG 4.29Å; A10-L77 HydrophobicContact CB-CD1 3.86Å; A10-L77 HydrophobicContact CB-CG 4.48Å; A10-T93 CarbonylContact O-C 3.54Å; A10-T93 WeakPolarHBondContact O-CA 3.45Å; A10-W94 PolarHBondContact N-O 2.85Å; A10-W94 PolarHBondContact O-N 2.81Å
11M98.1Very high95.7Very high53 Ų5353.1 Ų53.126%0.26129%0.292SS..EExtended strand (participates in β ladder)trans-117.4119-179.2-65.8161.2-76.500109.1T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CE 4.24Å; T9-M11 HydrophobicContact CG2-CG 4.03Å; T9-M11 HydrophobicContact CG2-SD 4.35Å; M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.02Å; M11-R20 HydrophobicContact CE-CB 4.23Å; M11-R20 HydrophobicContact CE-CG 4.19Å; M11-R20 PolarHBondContact N-O 3.33Å; M11-R20 PolarHBondContact O-N 2.98Å; M11-I22 HydrophobicContact CE-CD1 3.79Å; M11-I22 HydrophobicContact CE-CG1 4.31Å; M11-H92 WeakPolarHBondContact CA-O 3.17Å; M11-T93 HydrophobicContact CG-CG2 4.16Å
12S97Very high96Very high19 Ų1949.5 Ų49.513%0.13327%0.265CS..  trans-69.1146174.179.80000110.6G90 S91 H92S12-G90 PolarHBondContact OG-O 2.85Å; S12-S91 PolarHBondContact O-OG 2.79Å; S12-S91 WeakPolarHBondContact OG-CA 3.17Å; S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.81Å; S12-H92 PolarHBondContact OG-O 2.85Å
13R94.6Very high96.1Very high71 Ų7147.2 Ų47.227%0.26825%0.254SS..  trans-131.571.9-174.5-66.7-171.7-71.5-165.3-14.3111.1G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.09Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 PolarHBondContact O-N 3.07Å; R13-E18 PolarHBondContact NE-O 3.37Å; R13-E18 PolarHBondContact NH2-O 3.25Å; R13-D38 IonicContact CZ-OD1 2.81Å; R13-D38 IonicContact CZ-OD2 3.18Å; R13-D38 VanDerWaalsContact NH1-CG 3.27Å; R13-D38 IonicContact NH1-OD1 3.86Å; R13-D38 PolarHBondContact NH1-OD1 2.79Å; R13-D38 IonicContact NH1-OD2 2.74Å; R13-D38 PolarHBondContact NH1-OD2 3.08Å; R13-D38 IonicContact NH2-OD1 3.6Å; R13-D38 PolarHBondContact NH2-OD1 2.9Å; R13-D38 IonicContact NH2-OD2 2.98Å
14P90.4Very high96.1Very high49 Ų4947.7 Ų47.732%0.31826%0.257SS..THydrogen-bonded Turntrans-50.8126.9-179.3-2533.4000111.6R16 E88 A89 G90P14-R16 PolarHBondContact O-N 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.33Å; P14-A89 WeakPolarHBondContact CG-O 3.39Å; P14-G90 WeakPolarHBondContact CG-O 3.45Å
15G88.4Confident96.1Very high91 Ų9147.7 Ų47.794%0.93826%0.257SS*.THydrogen-bonded Turntrans69.75-179.200000116.1R13R13-G15 PolarHBondContact O-N 3.09Å
16R88.5Confident96.1Very high214 Ų21448.1 Ų48.181%0.80826%0.259SS*.SBendtrans-126.519.7-178.4-58.1-177.5-178.3-1560.4113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 PolarHBondContact O-N 3.07Å; P14-R16 PolarHBondContact O-N 3.26Å
17G88.9Confident96.1Very high60 Ų6047.6 Ų47.662%0.61926%0.257SS*.  trans99.2-157.7174.800000114.3
18E93.1Very high96Very high102 Ų10245.5 Ų45.548%0.47725%0.249SC..SBendtrans-65153.7-178.5-67.1-69165.100111.9R13 R74R13-E18 PolarHBondContact NE-O 3.37Å; R13-E18 PolarHBondContact NH2-O 3.25Å; E18-R74 IonicContact OE1-NH1 2.71Å; E18-R74 PolarHBondContact OE1-NH1 3.27Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 3.97Å; E18-R74 IonicContact OE2-NE 2.66Å; E18-R74 IonicContact OE2-NH1 3.05Å; E18-R74 PolarHBondContact OE2-NH1 2.74Å
19P96.1Very high95.8Very high23 Ų2352.8 Ų52.815%0.14929%0.288CS..PPolyproline II helixtrans-54.9143173.5-25.935.9000112.4M11 R74 L77M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.02Å; P19-R74 HydrophobicContact CG-CB 4.32Å; P19-R74 HydrophobicContact CG-CG 4.06Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.83Å
20R97.8Very high95.7Very high79 Ų7954.1 Ų54.130%0.29830%0.297SS..EExtended strand (participates in β ladder)trans-82.7128.1171.7-177.2179.8-175.3179.9-1.2108.9A10 M11 I22 D36 D38A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.25Å; M11-R20 HydrophobicContact CE-CB 4.23Å; M11-R20 HydrophobicContact CE-CG 4.19Å; M11-R20 PolarHBondContact N-O 3.33Å; M11-R20 PolarHBondContact O-N 2.98Å; R20-I22 HydrophobicContact CG-CG1 4.31Å; R20-D36 IonicContact CZ-OD1 3.48Å; R20-D36 IonicContact CZ-OD2 3.39Å; R20-D36 IonicContact NE-OD1 3.98Å; R20-D36 PolarHBondContact NE-OD1 2.99Å; R20-D36 IonicContact NE-OD2 2.64Å; R20-D36 IonicContact NH2-OD1 2.75Å; R20-D36 PolarHBondContact NH2-OD1 2.83Å; R20-D36 IonicContact NH2-OD2 3.52Å; R20-D36 PolarHBondContact NH2-OD2 2.83Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.39Å; R20-D38 WeakPolarHBondContact CG-OD2 3.33Å; R20-D38 IonicContact NE-OD2 3.66Å
21F98.6Very high95.7Very high2 Ų256.4 Ų56.41%0.00931%0.307CS..EExtended strand (participates in β ladder)trans-111.1127.9174.9178.2-97.3000110.5Y8 T9 A10 A23 F35 S37 F66 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.26Å; Y8-F21 HydrophobicContact CD2-CE2 4.33Å; Y8-F21 AromaticContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CG-CE2 4.14Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; T9-F21 CarbonylContact O-C 3.54Å; T9-F21 WeakPolarHBondContact O-CA 3.24Å; A10-F21 HydrophobicContact CB-CD2 4.27Å; F21-A23 HydrophobicContact CE1-CB 3.81Å; F21-A23 HydrophobicContact CZ-CB 4.05Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; F21-F35 HydrophobicContact CE1-CE1 4.39Å; F21-S37 PolarHBondContact N-OG 2.75Å; F21-S37 PolarHBondContact O-N 3.39Å; F21-S37 PolarHBondContact O-OG 2.75Å; F21-F66 HydrophobicContact CE1-CB 4.31Å; F21-N69 HydrophobicContact CE1-CB 4.21Å; F21-N69 HydrophobicContact CE2-CB 4.23Å; F21-N69 HydrophobicContact CZ-CB 3.7Å; F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.29Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.29Å; F21-Y73 HydrophobicContact CD2-CD1 4.14Å; F21-Y73 HydrophobicContact CD2-CD2 4.48Å; F21-Y73 AromaticContact CD2-CG 3.93Å; F21-Y73 HydrophobicContact CD2-CG 3.93Å; F21-Y73 AromaticContact CE2-CD1 3.8Å; F21-Y73 HydrophobicContact CE2-CD1 3.8Å; F21-Y73 AromaticContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CE1 4.16Å; F21-Y73 HydrophobicContact CE2-CE2 4.2Å; F21-Y73 AromaticContact CE2-CG 3.65Å; F21-Y73 HydrophobicContact CE2-CG 3.65Å
22I98.7Very high95.7Very high27 Ų2753.9 Ų53.914%0.13830%0.295CS..EExtended strand (participates in β ladder)trans-122.7133.5174.3-59.7173.7000107.8Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.23Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 2.95Å; M11-I22 HydrophobicContact CE-CD1 3.79Å; M11-I22 HydrophobicContact CE-CG1 4.31Å; R20-I22 HydrophobicContact CG-CG1 4.31Å; I22-V24 HydrophobicContact CG2-CG1 4.2Å; I22-F35 WeakPolarHBondContact CA-O 3.5Å
23A98.8Very high95.8Very high0 Ų053 Ų530%029%0.289CS..EExtended strand (participates in β ladder)trans-122.6135169.800000109.8F7 Y8 F21 R34 F35 F66F7-A23 WeakPolarHBondContact O-CA 3.35Å; Y8-A23 HydrophobicContact CD1-CB 3.3Å; Y8-A23 HydrophobicContact CE1-CB 3.4Å; Y8-A23 VanDerWaalsContact CE1-CB 3.4Å; Y8-A23 HydrophobicContact CG-CB 4.25Å; F21-A23 HydrophobicContact CE1-CB 3.81Å; F21-A23 HydrophobicContact CZ-CB 4.05Å; A23-R34 CarbonylContact O-C 3.41Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; A23-F35 HydrophobicContact CB-CB 4.27Å; A23-F35 PolarHBondContact N-O 3Å; A23-F35 PolarHBondContact O-N 3.37Å; A23-F66 HydrophobicContact CB-CD1 3.99Å; A23-F66 HydrophobicContact CB-CD2 4.45Å; A23-F66 HydrophobicContact CB-CE1 4.02Å; A23-F66 HydrophobicContact CB-CE2 4.41Å; A23-F66 HydrophobicContact CB-CG 4.24Å; A23-F66 HydrophobicContact CB-CZ 4.2Å
24V98.8Very high96Very high21 Ų2152.6 Ų52.613%0.12729%0.287CS..EExtended strand (participates in β ladder)trans-132.9146.3173.2-62.30000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.78Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.45Å; F7-V24 PolarHBondContact O-N 2.81Å; I22-V24 HydrophobicContact CG2-CG1 4.2Å; V24-Y26 HydrophobicContact CB-CE2 4.2Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; V24-V33 WeakPolarHBondContact CA-O 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.17Å
25G98.6Very high96.4Very high0 Ų050.4 Ų50.40%027%0.272CS..EExtended strand (participates in β ladder)trans-124.7140.7176.600000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.47Å; R5-G25 WeakPolarHBondContact O-CA 3.24Å; G25-Q31 WeakPolarHBondContact O-CA 3.39Å; G25-Q31 WeakPolarHBondContact O-CG 3.33Å; G25-F32 WeakPolarHBondContact O-CD1 3Å; G25-F32 PolarHBondContact O-N 3.36Å; G25-V33 PolarHBondContact N-O 2.86Å; G25-V33 PolarHBondContact O-N 3.28Å
26Y98.7Very high96.9Very high71 Ų7147.1 Ų47.128%0.27823%0.234SC..EExtended strand (participates in β ladder)trans-124.2139177.8-72.5-99.3000110.4M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; R5-Y26 PolarHBondContact N-O 2.81Å; R5-Y26 PolarHBondContact O-N 3.02Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 HydrophobicContact CE2-CD2 4.02Å; V24-Y26 HydrophobicContact CB-CE2 4.2Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.18Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.18Å; Y26-Q31 HydrophobicContact CE2-CB 4.32Å; Y26-Q31 HydrophobicContact CE2-CG 4.08Å
27V98.4Very high97.3Very high0 Ų038.2 Ų38.20%020%0.204CC..EExtended strand (participates in β ladder)trans-109.2119.6158.6174.30000106.1S3 M4 D29 T30 F32 W50 L167 H170 L171 L178S3-V27 CarbonylContact O-C 3.49Å; S3-V27 WeakPolarHBondContact O-CA 3.39Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; V27-D29 PolarHBondContact O-N 2.82Å; V27-T30 PolarHBondContact N-O 3.41Å; V27-T30 PolarHBondContact O-N 3.21Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.89Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; V27-W50 HydrophobicContact CB-CH2 4.23Å; V27-W50 HydrophobicContact CB-CZ2 4.31Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V27-H170 HydrophobicContact CG2-CB 3.94Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.47Å; V27-L178 HydrophobicContact CB-CD1 4.46Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å
28D96.5Very high97.7Very high37 Ų3738.7 Ų38.720%0.19819%0.192CC..THydrogen-bonded Turntrans48.4-123-163.6-57.5-37.6000110H2 S3H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.44Å; H2-D28 IonicContact CG-OD2 3.39Å; H2-D28 IonicContact ND1-OD1 3.59Å; H2-D28 IonicContact ND1-OD2 2.78Å; H2-D28 PolarHBondContact ND1-OD2 3.22Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 3.39Å; S3-D28 PolarHBondContact OG-OD1 3.23Å
29D95.2Very high97.8Very high158 Ų15835.4 Ų35.485%0.84518%0.183SC*.THydrogen-bonded Turntrans-95.46.9179.5-59.9-52000113.3V27V27-D29 PolarHBondContact O-N 2.82Å
30T97.2Very high97.8Very high58 Ų5840 Ų4036%0.35622%0.222SC..EExtended strand (participates in β ladder)trans-101116.2-177-58.20000111.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.18Å; V27-T30 PolarHBondContact N-O 3.41Å; V27-T30 PolarHBondContact O-N 3.21Å; T30-F32 PolarHBondContact O-N 2.85Å; T30-A48 HydrophobicContact CG2-CB 4.26Å; T30-L178 HydrophobicContact CG2-CD2 4.25Å
31Q98.2Very high97.7Very high49 Ų4939.8 Ų39.823%0.22923%0.233CC..EExtended strand (participates in β ladder)trans-67.5125.8172.8-166.7-178-2.400110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; G25-Q31 WeakPolarHBondContact O-CA 3.39Å; G25-Q31 WeakPolarHBondContact O-CG 3.33Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.18Å; Y26-Q31 HydrophobicContact CE2-CB 4.32Å; Y26-Q31 HydrophobicContact CE2-CG 4.08Å; Q31-V33 PolarHBondContact NE2-O 3.5Å; Q31-R47 HydrophobicContact CB-CB 4.41Å; Q31-R47 HydrophobicContact CG-CB 4.06Å; Q31-R47 HydrophobicContact CG-CG 4.3Å; Q31-R47 CarbonylContact O-C 3.53Å; Q31-R47 WeakPolarHBondContact O-CB 3.38Å
32F98.3Very high97.6Very high0 Ų041.3 Ų41.30%024%0.243CC..EExtended strand (participates in β ladder)trans-116.7-24-178.475-82.1000114M4 Y6 G25 V27 T30 R47 A48 W50 I51 H170M4-F32 HydrophobicContact CG-CE1 4.32Å; M4-F32 HydrophobicContact CG-CZ 4.44Å; M4-F32 HydrophobicContact SD-CZ 4.18Å; Y6-F32 HydrophobicContact CE1-CZ 4.02Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3Å; G25-F32 PolarHBondContact O-N 3.36Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.89Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; T30-F32 PolarHBondContact O-N 2.85Å; F32-R47 PolarHBondContact O-N 2.67Å; F32-A48 HydrophobicContact CB-CB 4.33Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.09Å; F32-W50 HydrophobicContact CD1-CH2 4.21Å; F32-W50 AromaticContact CD2-CH2 3.86Å; F32-W50 HydrophobicContact CD2-CH2 3.86Å; F32-W50 HydrophobicContact CD2-CZ3 4.26Å; F32-W50 AromaticContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CZ2 4.14Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; F32-I51 HydrophobicContact CD2-CB 4.48Å; F32-I51 HydrophobicContact CD2-CD1 3.85Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.3Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; F32-H170 AromaticContact CE2-CD2 3.77Å; F32-H170 AromaticContact CE2-NE2 3.56Å
33V98.3Very high97.6Very high1 Ų147.1 Ų47.11%0.00626%0.263CS..EExtended strand (participates in β ladder)trans-137.4151.8177-72.80000112.7Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.97Å; V24-V33 WeakPolarHBondContact CA-O 3.41Å; G25-V33 PolarHBondContact N-O 2.86Å; G25-V33 PolarHBondContact O-N 3.28Å; Q31-V33 PolarHBondContact NE2-O 3.5Å; V33-T44 HydrophobicContact CB-CG2 4.14Å; V33-T44 HydrophobicContact CG1-CG2 4.13Å; V33-E45 WeakPolarHBondContact CA-O 3.47Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; V33-W59 HydrophobicContact CG1-CH2 4.2Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å
34R98.6Very high97.6Very high62 Ų6247.5 Ų47.523%0.23427%0.266CS..EExtended strand (participates in β ladder)trans-142.4146.3170.4-178.9171.117293.85.5111.4A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.41Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.17Å; R34-D36 IonicContact CZ-OD2 2.67Å; R34-D36 IonicContact NH2-OD2 3.25Å; R34-D36 PolarHBondContact NH2-OD2 3.13Å; R34-T44 WeakPolarHBondContact O-CA 3.3Å; R34-E45 PolarHBondContact N-O 2.93Å; R34-E45 PolarHBondContact O-N 3.48Å; R34-R47 HydrophobicContact CB-CG 3.86Å
35F98.8Very high97.5Very high3 Ų349.6 Ų49.61%0.01327%0.274CS..EExtended strand (participates in β ladder)trans-135.5143.9164.7174.1-83.7000109.7F21 I22 A23 P42 F66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; F21-F35 HydrophobicContact CE1-CE1 4.39Å; I22-F35 WeakPolarHBondContact CA-O 3.5Å; A23-F35 HydrophobicContact CB-CB 4.27Å; A23-F35 PolarHBondContact N-O 3Å; A23-F35 PolarHBondContact O-N 3.37Å; F35-P42 HydrophobicContact CE2-CB 3.9Å; F35-P42 HydrophobicContact CZ-CB 3.79Å; F35-F66 HydrophobicContact CB-CB 4.15Å; F35-F66 HydrophobicContact CB-CD2 3.3Å; F35-F66 HydrophobicContact CB-CE2 3.88Å; F35-F66 HydrophobicContact CB-CG 3.97Å; F35-F66 HydrophobicContact CD1-CB 3.76Å; F35-F66 HydrophobicContact CD1-CG 4.43Å; F35-F66 HydrophobicContact CD2-CB 3.74Å; F35-F66 AromaticContact CD2-CD2 3.91Å; F35-F66 HydrophobicContact CD2-CD2 3.91Å; F35-F66 HydrophobicContact CD2-CG 4.32Å; F35-F66 HydrophobicContact CE1-CB 4.06Å; F35-F66 HydrophobicContact CE2-CB 4.03Å; F35-F66 HydrophobicContact CG-CB 3.61Å; F35-F66 AromaticContact CG-CD2 3.68Å; F35-F66 HydrophobicContact CG-CD2 3.68Å; F35-F66 HydrophobicContact CG-CG 4.01Å; F35-F66 HydrophobicContact CZ-CB 4.19Å; F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.09Å
36D98.6Very high97.5Very high23 Ų2351.7 Ų51.712%0.12329%0.288CS..EExtended strand (participates in β ladder)trans-138119.4178.2-157.6-34.2000109.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.48Å; R20-D36 IonicContact CZ-OD2 3.39Å; R20-D36 IonicContact NE-OD1 3.98Å; R20-D36 PolarHBondContact NE-OD1 2.99Å; R20-D36 IonicContact NE-OD2 2.64Å; R20-D36 IonicContact NH2-OD1 2.75Å; R20-D36 PolarHBondContact NH2-OD1 2.83Å; R20-D36 IonicContact NH2-OD2 3.52Å; R20-D36 PolarHBondContact NH2-OD2 2.83Å; R34-D36 IonicContact CZ-OD2 2.67Å; R34-D36 IonicContact NH2-OD2 3.25Å; R34-D36 PolarHBondContact NH2-OD2 3.13Å; D36-D38 PolarHBondContact O-N 2.71Å; D36-D38 PolarHBondContact OD1-N 2.85Å; D36-A39 HydrophobicContact CB-CB 4.45Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.36Å
37S97.9Very high97.5Very high26 Ų2653.4 Ų53.418%0.18229%0.294CS..THydrogen-bonded Turntrans-65.9-20.8-179.368.10000113.1F21F21-S37 PolarHBondContact N-OG 2.75Å; F21-S37 PolarHBondContact O-N 3.39Å; F21-S37 PolarHBondContact O-OG 2.75Å
38D96.4Very high97.3Very high71 Ų7153.6 Ų53.638%0.3830%0.296SS..THydrogen-bonded Turntrans-89-3.3-179.7-77.94.6000113.3R13 R20 D36R13-D38 IonicContact CZ-OD1 2.81Å; R13-D38 IonicContact CZ-OD2 3.18Å; R13-D38 VanDerWaalsContact NH1-CG 3.27Å; R13-D38 IonicContact NH1-OD1 3.86Å; R13-D38 PolarHBondContact NH1-OD1 2.79Å; R13-D38 IonicContact NH1-OD2 2.74Å; R13-D38 PolarHBondContact NH1-OD2 3.08Å; R13-D38 IonicContact NH2-OD1 3.6Å; R13-D38 PolarHBondContact NH2-OD1 2.9Å; R13-D38 IonicContact NH2-OD2 2.98Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.39Å; R20-D38 WeakPolarHBondContact CG-OD2 3.33Å; R20-D38 IonicContact NE-OD2 3.66Å; D36-D38 PolarHBondContact O-N 2.71Å; D36-D38 PolarHBondContact OD1-N 2.85Å
39A96.5Very high97.3Very high33 Ų3356.9 Ų56.927%0.27332%0.319SS..SBendtrans-62.2147.4175.100000110.5D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.45Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.36Å; A39-S41 PolarHBondContact O-N 3.24Å; A39-S41 VanDerWaalsContact O-N 3.13Å; A39-P42 WeakPolarHBondContact O-CD 3.47Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å
40A95.7Very high97.3Very high118 Ų11850 Ų5098%0.97528%0.281SS*.SBendtrans-58.2-29.7178.100000112.8
41S95.4Very high97.3Very high75 Ų7547.3 Ų47.352%0.52426%0.264SS..SBendtrans-132.189.7170.4-170.60000108.6A39 R43A39-S41 PolarHBondContact O-N 3.24Å; A39-S41 VanDerWaalsContact O-N 3.13Å; S41-R43 PolarHBondContact O-N 2.91Å
42P96.5Very high97.2Very high35 Ų3551 Ų5123%0.22728%0.281CS..  trans-64.2109.6-176.5-23.534.7000111.4F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.9Å; F35-P42 HydrophobicContact CZ-CB 3.79Å; A39-P42 WeakPolarHBondContact O-CD 3.47Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.16Å; P42-K67 PolarHBondContact O-NZ 3.26Å
43R97.9Very high97Very high149 Ų14956.6 Ų56.656%0.56231%0.308SS*.  trans-145.1158.4176.162.1-177.4159.5-178.1-5110.2S41 E45 T63S41-R43 PolarHBondContact O-N 2.91Å; R43-E45 HydrophobicContact CG-CG 4.34Å; R43-T63 HydrophobicContact CB-CG2 4.23Å
44T98.3Very high96.9Very high7 Ų757 Ų574%0.04331%0.31CS..  trans-70.9133.1171.1-52.80000109.1V33 R34 W59 N62 T63 F66V33-T44 HydrophobicContact CB-CG2 4.14Å; V33-T44 HydrophobicContact CG1-CG2 4.13Å; R34-T44 WeakPolarHBondContact O-CA 3.3Å; T44-W59 HydrophobicContact CG2-CE3 3.97Å; T44-W59 HydrophobicContact CG2-CZ3 3.87Å; T44-N62 HydrophobicContact CG2-CB 4.27Å; T44-T63 PolarHBondContact N-OG1 2.91Å; T44-T63 WeakPolarHBondContact OG1-CA 3.36Å; T44-T63 PolarHBondContact OG1-N 2.9Å; T44-T63 PolarHBondContact OG1-OG1 2.78Å; T44-F66 HydrophobicContact CG2-CD2 4.24Å; T44-F66 HydrophobicContact CG2-CE2 3.65Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.05Å; T44-F66 VanDerWaalsContact OG1-CE2 3.3Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.34Å
45E97.9Very high96.8Very high66 Ų6655.8 Ų55.831%0.30832%0.316SS..EExtended strand (participates in β ladder)trans-119.6141.1-178.1-60.5179.8168.600110.7V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.47Å; R34-E45 PolarHBondContact N-O 2.93Å; R34-E45 PolarHBondContact O-N 3.48Å; R43-E45 HydrophobicContact CG-CG 4.34Å; E45-R47 VanDerWaalsContact CB-NH1 3.26Å; E45-R47 IonicContact OE2-CZ 3.8Å; E45-R47 VanDerWaalsContact OE2-CZ 3.25Å; E45-R47 IonicContact OE2-NH1 2.75Å; E45-R47 PolarHBondContact OE2-NH1 2.89Å; E45-R47 IonicContact OE2-NH2 3.72Å; E45-R47 PolarHBondContact OE2-NH2 3.05Å
46P98Very high96.7Very high44 Ų4460.4 Ų60.429%0.28635%0.346SS..EExtended strand (participates in β ladder)trans-66149.5171.428.8-34.1000110.8I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.6Å; P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.07Å; P46-W59 HydrophobicContact CB-CZ3 4.42Å; P46-W59 HydrophobicContact CG-CH2 4.31Å
47R98Very high96.6Very high106 Ų10667.2 Ų67.240%0.438%0.377SS..  trans-130.20.4174-66.7-64.2-176.3-101.56.3113.7Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.41Å; Q31-R47 HydrophobicContact CG-CB 4.06Å; Q31-R47 HydrophobicContact CG-CG 4.3Å; Q31-R47 CarbonylContact O-C 3.53Å; Q31-R47 WeakPolarHBondContact O-CB 3.38Å; F32-R47 PolarHBondContact O-N 2.67Å; R34-R47 HydrophobicContact CB-CG 3.86Å; E45-R47 VanDerWaalsContact CB-NH1 3.26Å; E45-R47 IonicContact OE2-CZ 3.8Å; E45-R47 VanDerWaalsContact OE2-CZ 3.25Å; E45-R47 IonicContact OE2-NH1 2.75Å; E45-R47 PolarHBondContact OE2-NH1 2.89Å; E45-R47 IonicContact OE2-NH2 3.72Å; E45-R47 PolarHBondContact OE2-NH2 3.05Å
48A96.2Very high96.6Very high5 Ų566.7 Ų66.74%0.04137%0.371CS..SBendtrans-140144.7172.300000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.26Å; F32-A48 HydrophobicContact CB-CB 4.33Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 2.94Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 2.84Å
49P95.9Very high96.6Very high105 Ų10565.1 Ų65.168%0.68236%0.36SS*.G310 helixtrans-58.9-37.5-176.9-26.635.1000113.9I51 E52P49-I51 PolarHBondContact O-N 3.26Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 3.45Å; P49-E52 VanDerWaalsContact O-N 3.09Å
50W95.3Very high96.7Very high15 Ų1567.9 Ų67.96%0.05737%0.37CS..G310 helixtrans-68.6-16.2-176.956.9-105.6000114.2V27 F32 A48 Q53 H170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.23Å; V27-W50 HydrophobicContact CB-CZ2 4.31Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.09Å; F32-W50 HydrophobicContact CD1-CH2 4.21Å; F32-W50 AromaticContact CD2-CH2 3.86Å; F32-W50 HydrophobicContact CD2-CH2 3.86Å; F32-W50 HydrophobicContact CD2-CZ3 4.26Å; F32-W50 AromaticContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CZ2 4.14Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 2.94Å; W50-Q53 VanDerWaalsContact O-CG 3.29Å; W50-Q53 WeakPolarHBondContact O-CG 3.42Å; W50-Q53 PolarHBondContact O-OE1 2.87Å; W50-H170 HydrophobicContact CH2-CB 3.97Å; W50-H170 HydrophobicContact CZ3-CB 3.61Å; W50-H170 AromaticContact CZ3-CG 3.77Å; W50-N173 HydrophobicContact CE3-CB 4.28Å; W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; W50-L178 HydrophobicContact CD2-CD1 4.43Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.32Å
51I96.9Very high96.8Very high0 Ų068.2 Ų68.20%035%0.346CS..G310 helixtrans-84.2-19.7174.6-165.569.6000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 H170F32-I51 HydrophobicContact CD2-CB 4.48Å; F32-I51 HydrophobicContact CD2-CD1 3.85Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.3Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; P46-I51 HydrophobicContact CB-CG2 3.6Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 2.84Å; P49-I51 PolarHBondContact O-N 3.26Å; I51-Q53 PolarHBondContact O-N 3.15Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.28Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.48Å; I51-E54 PolarHBondContact O-N 3.46Å; I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.7Å; I51-W59 HydrophobicContact CG1-CZ2 3.97Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 WeakPolarHBondContact O-CZ2 3.31Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.39Å
52E95Very high96.9Very high127 Ų12765.6 Ų65.659%0.59333%0.326SS*.THydrogen-bonded Turntrans-65.3-18.9-177.4-61.9-177.5-174.500113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 3.45Å; P49-E52 VanDerWaalsContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 3.3Å
53Q94.4Very high97Very high118 Ų11864.7 Ų64.755%0.55132%0.32SS*.THydrogen-bonded Turntrans-71-13.3173.373.1-168.349.100113.9W50 I51 N173W50-Q53 VanDerWaalsContact O-CG 3.29Å; W50-Q53 WeakPolarHBondContact O-CG 3.42Å; W50-Q53 PolarHBondContact O-OE1 2.87Å; I51-Q53 PolarHBondContact O-N 3.15Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 HydrophobicContact CG-CB 4.49Å; Q53-N173 PolarHBondContact NE2-ND2 2.93Å; Q53-N173 PolarHBondContact NE2-OD1 3.11Å
54E96.4Very high97Very high10 Ų1066 Ų665%0.04733%0.325CS..SBendtrans-66.5136.4173.5-68.6-63.416700111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.28Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.48Å; I51-E54 PolarHBondContact O-N 3.46Å; E52-E54 PolarHBondContact O-N 3.3Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CE1 4.3Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.06Å; E54-Y58 HydrophobicContact CG-CD2 4.34Å; E54-Y58 HydrophobicContact CG-CE1 4.31Å; E54-Y58 HydrophobicContact CG-CG 4.09Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 3.39Å; E54-R169 IonicContact OE1-CZ 2.93Å; E54-R169 IonicContact OE1-NE 2.83Å; E54-R169 PolarHBondContact OE1-NE 3.43Å; E54-R169 IonicContact OE1-NH2 3.23Å; E54-R169 IonicContact OE2-CZ 3.66Å; E54-R169 IonicContact OE2-NE 3.78Å; E54-R169 PolarHBondContact OE2-NE 3.32Å; E54-R169 IonicContact OE2-NH2 3.77Å; E54-R169 PolarHBondContact OE2-NH2 3.37Å; E54-N173 PolarHBondContact OE1-ND2 3.36Å
55G96.1Very high97Very high35 Ų3568.6 Ų68.636%0.36134%0.338SS..  trans-71.2168.6-176.600000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 3.44Å; G55-E57 VanDerWaalsContact O-N 3.14Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 3.42Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å
56P96.9Very high97Very high100 Ų10065.6 Ų65.665%0.64932%0.324SS*.Hα-helixtrans-56.9-33.1-177.822.6-33.6000113.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.82Å; P56-W59 PolarHBondContact O-N 3.03Å; P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 2.69Å
57E97.4Very high97Very high167 Ų16768.4 Ų68.478%0.7833%0.332SS*.Hα-helixtrans-60.5-36.9178-64.6175.117800112.9G55 R61G55-E57 PolarHBondContact O-N 3.44Å; G55-E57 VanDerWaalsContact O-N 3.14Å; E57-R61 WeakPolarHBondContact O-CB 3.49Å; E57-R61 PolarHBondContact O-N 3.03Å
58Y96.8Very high97Very high15 Ų1567.6 Ų67.66%0.05934%0.339CS..Hα-helixtrans-64.2-48175.2171.3-91.8000110.6I51 E54 G55 P56 R61 N62 W166I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CE1 4.3Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.06Å; E54-Y58 HydrophobicContact CG-CD2 4.34Å; E54-Y58 HydrophobicContact CG-CE1 4.31Å; E54-Y58 HydrophobicContact CG-CG 4.09Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 3.42Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.82Å; Y58-R61 PolarHBondContact O-N 2.81Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.46Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.25Å; Y58-N62 WeakPolarHBondContact O-CB 3.3Å; Y58-N62 PolarHBondContact O-N 3Å; Y58-N62 PolarHBondContact O-ND2 2.95Å; Y58-W166 AromaticContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CZ2 4.3Å; Y58-W166 AromaticContact CD2-CZ3 3.68Å; Y58-W166 HydrophobicContact CD2-CZ3 3.68Å; Y58-W166 HydrophobicContact CE2-CE3 4.12Å; Y58-W166 AromaticContact CE2-CH2 3.92Å; Y58-W166 HydrophobicContact CE2-CH2 3.92Å; Y58-W166 AromaticContact CE2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CZ3 3.67Å
59W98.1Very high97.1Very high38 Ų3869 Ų6914%0.14435%0.345CS..Hα-helixtrans-66.9-42-178-62.6111000112.3V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.2Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å; T44-W59 HydrophobicContact CG2-CE3 3.97Å; T44-W59 HydrophobicContact CG2-CZ3 3.87Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.07Å; P46-W59 HydrophobicContact CB-CZ3 4.42Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.7Å; I51-W59 HydrophobicContact CG1-CZ2 3.97Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 WeakPolarHBondContact O-CZ2 3.31Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 3.39Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; P56-W59 PolarHBondContact O-N 3.03Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.73Å; W59-T63 PolarHBondContact O-OG1 2.78Å
60D98.1Very high97.2Very high90 Ų9065.1 Ų65.148%0.48132%0.32SS..Hα-helixtrans-65.3-44.5176.9-79.5-12.4000111.5P56 T63 R64P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 2.69Å; D60-T63 PolarHBondContact O-N 2.77Å; D60-R64 VanDerWaalsContact O-CG 3.29Å; D60-R64 WeakPolarHBondContact O-CG 3.16Å; D60-R64 PolarHBondContact O-N 3.23Å
61R97.7Very high97.3Very high126 Ų12669 Ų6948%0.47534%0.339SS..Hα-helixtrans-61-50.9176.7-179.7-177.2172.8-163.2-0.9111.2E57 Y58 T63 R64 I65E57-R61 WeakPolarHBondContact O-CB 3.49Å; E57-R61 PolarHBondContact O-N 3.03Å; Y58-R61 PolarHBondContact O-N 2.81Å; R61-T63 VanDerWaalsContact C-N 3.32Å; R61-T63 PolarHBondContact O-N 2.66Å; R61-R64 PolarHBondContact O-N 3.2Å; R61-I65 HydrophobicContact CG-CD1 3.96Å; R61-I65 WeakPolarHBondContact O-CG1 3Å; R61-I65 PolarHBondContact O-N 2.78Å
62N97.7Very high97.3Very high20 Ų2072 Ų7211%0.10736%0.357CS..Hα-helixtrans-64-38.6-180-79.1-73.7000111.8T44 Y58 R64 I65 F66T44-N62 HydrophobicContact CG2-CB 4.27Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.46Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.25Å; Y58-N62 WeakPolarHBondContact O-CB 3.3Å; Y58-N62 PolarHBondContact O-N 3Å; Y58-N62 PolarHBondContact O-ND2 2.95Å; N62-R64 VanDerWaalsContact C-N 3.34Å; N62-R64 PolarHBondContact O-N 3.41Å; N62-I65 PolarHBondContact O-N 2.81Å; N62-F66 HydrophobicContact CB-CE2 4.48Å; N62-F66 WeakPolarHBondContact O-CD2 3.43Å; N62-F66 WeakPolarHBondContact O-CG 3.01Å; N62-F66 PolarHBondContact O-N 2.96Å
63T98.4Very high97.4Very high16 Ų1666.5 Ų66.510%0.09833%0.331CS..Hα-helixtrans-60.5-43.9175.2-65.50000111.3R43 T44 W59 D60 R61 F66 K67R43-T63 HydrophobicContact CB-CG2 4.23Å; T44-T63 PolarHBondContact N-OG1 2.91Å; T44-T63 WeakPolarHBondContact OG1-CA 3.36Å; T44-T63 PolarHBondContact OG1-N 2.9Å; T44-T63 PolarHBondContact OG1-OG1 2.78Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.73Å; W59-T63 PolarHBondContact O-OG1 2.78Å; D60-T63 PolarHBondContact O-N 2.77Å; R61-T63 VanDerWaalsContact C-N 3.32Å; R61-T63 PolarHBondContact O-N 2.66Å; T63-F66 PolarHBondContact O-N 2.7Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CB 3.29Å; T63-K67 WeakPolarHBondContact O-CG 3.2Å; T63-K67 PolarHBondContact O-N 2.89Å
64R98.3Very high97.6Very high175 Ų17563.8 Ų63.866%0.6632%0.316SS*.Hα-helixtrans-62.6-44.6175.9-71.3171.4-170.6-179.85.3111.4D60 R61 N62 F66 K67 T68D60-R64 VanDerWaalsContact O-CG 3.29Å; D60-R64 WeakPolarHBondContact O-CG 3.16Å; D60-R64 PolarHBondContact O-N 3.23Å; R61-R64 PolarHBondContact O-N 3.2Å; N62-R64 VanDerWaalsContact C-N 3.34Å; N62-R64 PolarHBondContact O-N 3.41Å; R64-F66 PolarHBondContact O-N 3.19Å; R64-K67 PolarHBondContact O-N 2.81Å; R64-T68 PolarHBondContact O-N 2.81Å; R64-T68 PolarHBondContact O-OG1 3.3Å
65I97.6Very high97.6Very high63 Ų6366.5 Ų66.532%0.32333%0.329SS..Hα-helixtrans-58.7-48.7177.5-69.6167000110.9R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.96Å; R61-I65 WeakPolarHBondContact O-CG1 3Å; R61-I65 PolarHBondContact O-N 2.78Å; N62-I65 PolarHBondContact O-N 2.81Å; I65-K67 PolarHBondContact O-N 3.04Å; I65-T68 PolarHBondContact O-N 3.19Å; I65-N69 PolarHBondContact O-N 3Å
66F98.3Very high97.6Very high2 Ų266.6 Ų66.61%0.00932%0.321CS..Hα-helixtrans-68.5-32.2-179.7-62.9-27.9000113.6Y8 F21 A23 F35 T44 N62 T63 R64 N69 T70Y8-F66 HydrophobicContact CE1-CD1 4.34Å; Y8-F66 AromaticContact CE1-CE1 3.83Å; Y8-F66 HydrophobicContact CE1-CE1 3.83Å; Y8-F66 AromaticContact CZ-CE1 3.72Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.46Å; F21-F66 HydrophobicContact CE1-CB 4.31Å; A23-F66 HydrophobicContact CB-CD1 3.99Å; A23-F66 HydrophobicContact CB-CD2 4.45Å; A23-F66 HydrophobicContact CB-CE1 4.02Å; A23-F66 HydrophobicContact CB-CE2 4.41Å; A23-F66 HydrophobicContact CB-CG 4.24Å; A23-F66 HydrophobicContact CB-CZ 4.2Å; F35-F66 HydrophobicContact CB-CB 4.15Å; F35-F66 HydrophobicContact CB-CD2 3.3Å; F35-F66 HydrophobicContact CB-CE2 3.88Å; F35-F66 HydrophobicContact CB-CG 3.97Å; F35-F66 HydrophobicContact CD1-CB 3.76Å; F35-F66 HydrophobicContact CD1-CG 4.43Å; F35-F66 HydrophobicContact CD2-CB 3.74Å; F35-F66 AromaticContact CD2-CD2 3.91Å; F35-F66 HydrophobicContact CD2-CD2 3.91Å; F35-F66 HydrophobicContact CD2-CG 4.32Å; F35-F66 HydrophobicContact CE1-CB 4.06Å; F35-F66 HydrophobicContact CE2-CB 4.03Å; F35-F66 HydrophobicContact CG-CB 3.61Å; F35-F66 AromaticContact CG-CD2 3.68Å; F35-F66 HydrophobicContact CG-CD2 3.68Å; F35-F66 HydrophobicContact CG-CG 4.01Å; F35-F66 HydrophobicContact CZ-CB 4.19Å; T44-F66 HydrophobicContact CG2-CD2 4.24Å; T44-F66 HydrophobicContact CG2-CE2 3.65Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.05Å; T44-F66 VanDerWaalsContact OG1-CE2 3.3Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.34Å; N62-F66 HydrophobicContact CB-CE2 4.48Å; N62-F66 WeakPolarHBondContact O-CD2 3.43Å; N62-F66 WeakPolarHBondContact O-CG 3.01Å; N62-F66 PolarHBondContact O-N 2.96Å; T63-F66 PolarHBondContact O-N 2.7Å; R64-F66 PolarHBondContact O-N 3.19Å; F66-N69 PolarHBondContact O-N 3.3Å; F66-T70 PolarHBondContact O-N 3.05Å; F66-T70 PolarHBondContact O-OG1 2.99Å
67K97.9Very high97.7Very high104 Ų10462.3 Ų62.345%0.45229%0.292SS..Hα-helixtrans-64.1-42.6170.6-76.5179.4177.1178.50111.9F35 P42 T63 R64 I65 T70F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.09Å; P42-K67 WeakPolarHBondContact O-CE 3.16Å; P42-K67 PolarHBondContact O-NZ 3.26Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CB 3.29Å; T63-K67 WeakPolarHBondContact O-CG 3.2Å; T63-K67 PolarHBondContact O-N 2.89Å; R64-K67 PolarHBondContact O-N 2.81Å; I65-K67 PolarHBondContact O-N 3.04Å; K67-T70 WeakPolarHBondContact O-CB 3.4Å; K67-T70 PolarHBondContact O-N 2.04Å
68T98.1Very high97.6Very high89 Ų8959.4 Ų59.455%0.54627%0.274SS..Hα-helixtrans-62.5-46.2173.1-59.90000111R64 I65 T70 Q71 T72R64-T68 PolarHBondContact O-N 2.81Å; R64-T68 PolarHBondContact O-OG1 3.3Å; I65-T68 PolarHBondContact O-N 3.19Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.48Å; T68-Q71 WeakPolarHBondContact O-CB 3.48Å; T68-Q71 PolarHBondContact O-N 3.45Å; T68-T72 PolarHBondContact O-N 2.87Å; T68-T72 VanDerWaalsContact O-N 3.09Å; T68-T72 PolarHBondContact O-OG1 2.95Å
69N97.7Very high97.6Very high33 Ų3360.9 Ų60.918%0.17628%0.283CS..Hα-helixtrans-61.9-33178-74.6-22.5000112.7Y8 F21 I65 F66 Q71 T72 Y73Y8-N69 VanDerWaalsContact CE2-ND2 3.31Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.24Å; F21-N69 HydrophobicContact CE1-CB 4.21Å; F21-N69 HydrophobicContact CE2-CB 4.23Å; F21-N69 HydrophobicContact CZ-CB 3.7Å; I65-N69 PolarHBondContact O-N 3Å; F66-N69 PolarHBondContact O-N 3.3Å; N69-Q71 PolarHBondContact O-N 3.06Å; N69-T72 PolarHBondContact O-N 2.93Å; N69-Y73 HydrophobicContact CB-CD2 4.26Å; N69-Y73 HydrophobicContact CB-CE2 4.34Å; N69-Y73 WeakPolarHBondContact O-CB 3.43Å; N69-Y73 WeakPolarHBondContact O-CD2 3.28Å; N69-Y73 PolarHBondContact O-N 3.46Å
70T97.9Very high97.6Very high24 Ų2459 Ų5915%0.14728%0.276CS..Hα-helixtrans-55.5-40.8173.3-58.70000111.1F21 F66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.29Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.29Å; F66-T70 PolarHBondContact O-N 3.05Å; F66-T70 PolarHBondContact O-OG1 2.99Å; K67-T70 WeakPolarHBondContact O-CB 3.4Å; K67-T70 PolarHBondContact O-N 2.04Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.48Å; T70-R74 WeakPolarHBondContact O-CB 3.4Å; T70-R74 PolarHBondContact O-N 2.94Å
71Q97.4Very high97.5Very high97 Ų9755.9 Ų55.945%0.45326%0.259SS..Hα-helixtrans-73.7-43177.5-59.6-56.4-45.200112.3T68 N69 Y73 R74 E75T68-Q71 WeakPolarHBondContact O-CB 3.48Å; T68-Q71 PolarHBondContact O-N 3.45Å; N69-Q71 PolarHBondContact O-N 3.06Å; Q71-Y73 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.3Å; Q71-R74 PolarHBondContact O-N 3.42Å; Q71-E75 PolarHBondContact O-N 3Å; Q71-E75 VanDerWaalsContact O-N 3.16Å
72T97.4Very high97.5Very high63 Ų6356.5 Ų56.539%0.38726%0.261SS..Hα-helixtrans-59.7-45.5177.1-59.40000111.5T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.87Å; T68-T72 VanDerWaalsContact O-N 3.09Å; T68-T72 PolarHBondContact O-OG1 2.95Å; N69-T72 PolarHBondContact O-N 2.93Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.84Å; T72-E75 PolarHBondContact O-N 2.64Å; T72-E75 VanDerWaalsContact O-N 3.12Å; T72-N76 PolarHBondContact O-N 2.74Å; T72-N76 PolarHBondContact O-OD1 2.98Å
73Y97.5Very high97.4Very high11 Ų1158 Ų584%0.04327%0.265CS..Hα-helixtrans-71.8-30.2-177.3-81.8-118.8000112.3Y8 A10 F21 N69 Q71 E75 N76 L77 W94 T96Y8-Y73 HydrophobicContact CD2-CE1 4.46Å; Y8-Y73 HydrophobicContact CD2-CE2 4.01Å; Y8-Y73 AromaticContact CD2-CZ 3.69Å; Y8-Y73 VanDerWaalsContact CD2-OH 3.3Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.37Å; A10-Y73 HydrophobicContact CB-CD1 3.97Å; A10-Y73 HydrophobicContact CB-CG 4.29Å; F21-Y73 HydrophobicContact CD2-CD1 4.14Å; F21-Y73 HydrophobicContact CD2-CD2 4.48Å; F21-Y73 AromaticContact CD2-CG 3.93Å; F21-Y73 HydrophobicContact CD2-CG 3.93Å; F21-Y73 AromaticContact CE2-CD1 3.8Å; F21-Y73 HydrophobicContact CE2-CD1 3.8Å; F21-Y73 AromaticContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CE1 4.16Å; F21-Y73 HydrophobicContact CE2-CE2 4.2Å; F21-Y73 AromaticContact CE2-CG 3.65Å; F21-Y73 HydrophobicContact CE2-CG 3.65Å; N69-Y73 HydrophobicContact CB-CD2 4.26Å; N69-Y73 HydrophobicContact CB-CE2 4.34Å; N69-Y73 WeakPolarHBondContact O-CB 3.43Å; N69-Y73 WeakPolarHBondContact O-CD2 3.28Å; N69-Y73 PolarHBondContact O-N 3.46Å; Q71-Y73 PolarHBondContact O-N 2.85Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; Y73-N76 PolarHBondContact O-N 3.27Å; Y73-L77 WeakPolarHBondContact O-CG 3.25Å; Y73-L77 PolarHBondContact O-N 3.23Å; Y73-W94 AromaticContact CD1-CD1 3.43Å; Y73-W94 VanDerWaalsContact CD1-CD1 3.43Å; Y73-W94 HydrophobicContact CD1-CG 4.43Å; Y73-W94 AromaticContact CE1-CD1 3.51Å; Y73-W94 AromaticContact CE1-NE1 3.89Å; Y73-T96 WeakPolarHBondContact OH-CB 3.13Å; Y73-T96 PolarHBondContact OH-OG1 2.86Å
74R97.1Very high97.4Very high61 Ų6160.3 Ų60.323%0.2327%0.273CS..Hα-helixtrans-59.5-44.9167.8175.1179.975.6163.80.5111.6E18 P19 T70 Q71 T72 L77 R78E18-R74 IonicContact OE1-NH1 2.71Å; E18-R74 PolarHBondContact OE1-NH1 3.27Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 3.97Å; E18-R74 IonicContact OE2-NE 2.66Å; E18-R74 IonicContact OE2-NH1 3.05Å; E18-R74 PolarHBondContact OE2-NH1 2.74Å; P19-R74 HydrophobicContact CG-CB 4.32Å; P19-R74 HydrophobicContact CG-CG 4.06Å; T70-R74 WeakPolarHBondContact O-CB 3.4Å; T70-R74 PolarHBondContact O-N 2.94Å; Q71-R74 WeakPolarHBondContact O-CB 3.3Å; Q71-R74 PolarHBondContact O-N 3.42Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.84Å; R74-L77 PolarHBondContact O-N 3.45Å; R74-R78 PolarHBondContact O-N 2.89Å
75E96.9Very high97.3Very high68 Ų6859.1 Ų59.132%0.31828%0.28SS..Hα-helixtrans-69.9-36.9178.1-170.755.5-148.200111.6Q71 T72 Y73 L77 R78 I79 R82Q71-E75 PolarHBondContact O-N 3Å; Q71-E75 VanDerWaalsContact O-N 3.16Å; T72-E75 PolarHBondContact O-N 2.64Å; T72-E75 VanDerWaalsContact O-N 3.12Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.23Å; E75-R78 WeakPolarHBondContact O-CB 3.21Å; E75-R78 PolarHBondContact O-N 3.44Å; E75-R78 WeakPolarHBondContact OE2-CD 3.45Å; E75-R78 IonicContact OE2-NH1 3.18Å; E75-R78 PolarHBondContact OE2-NH1 3.18Å; E75-I79 HydrophobicContact CG-CD1 4.02Å; E75-I79 HydrophobicContact CG-CG1 4.36Å; E75-I79 WeakPolarHBondContact O-CG1 3.42Å; E75-I79 PolarHBondContact O-N 3.43Å; E75-R82 IonicContact OE1-CZ 2.82Å; E75-R82 IonicContact OE1-NH1 2.89Å; E75-R82 IonicContact OE1-NH2 3.85Å; E75-R82 PolarHBondContact OE1-NH2 3.47Å
76N97.2Very high97.2Very high36 Ų3659.3 Ų59.319%0.19328%0.279CS..Hα-helixtrans-57.8-43.3173.6-68.3-12.1000111.8T72 Y73 R78 I79 A80 W94T72-N76 PolarHBondContact O-N 2.74Å; T72-N76 PolarHBondContact O-OD1 2.98Å; Y73-N76 PolarHBondContact O-N 3.27Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 3.24Å; N76-I79 PolarHBondContact O-N 3.36Å; N76-A80 WeakPolarHBondContact O-CB 3.08Å; N76-A80 PolarHBondContact O-N 2.89Å; N76-W94 HydrophobicContact CB-CD2 3.98Å; N76-W94 HydrophobicContact CB-CE3 4.44Å; N76-W94 HydrophobicContact CB-CG 4.28Å; N76-W94 HydrophobicContact CB-CZ2 4.28Å
77L97.8Very high97Very high11 Ų1163 Ų636%0.05831%0.305CS..Hα-helixtrans-58.1-42.7173.8-78.4167.2000112A10 P19 Y73 R74 E75 L81 H92 W94 Y117A10-L77 HydrophobicContact CB-CD1 3.86Å; A10-L77 HydrophobicContact CB-CG 4.48Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.83Å; Y73-L77 WeakPolarHBondContact O-CG 3.25Å; Y73-L77 PolarHBondContact O-N 3.23Å; R74-L77 PolarHBondContact O-N 3.45Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.23Å; L77-L81 WeakPolarHBondContact O-CB 3.42Å; L77-L81 PolarHBondContact O-N 3Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-W94 HydrophobicContact CD2-CB 3.73Å; L77-W94 HydrophobicContact CG-CB 3.99Å; L77-Y117 HydrophobicContact CD2-CE2 4.19Å
78R96.2Very high96.6Very high105 Ų10566 Ų6640%0.39632%0.321SS..Hα-helixtrans-68-39.2177.6-68.4172.7179.2161.6-1.9112.6R74 E75 N76 R82R74-R78 PolarHBondContact O-N 2.89Å; E75-R78 WeakPolarHBondContact O-CB 3.21Å; E75-R78 PolarHBondContact O-N 3.44Å; E75-R78 WeakPolarHBondContact OE2-CD 3.45Å; E75-R78 IonicContact OE2-NH1 3.18Å; E75-R78 PolarHBondContact OE2-NH1 3.18Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 3.24Å; R78-R82 WeakPolarHBondContact O-CG 3.18Å; R78-R82 PolarHBondContact O-N 3.18Å
79I96.9Very high96.3Very high46 Ų4665.7 Ų65.724%0.23633%0.327CS..Hα-helixtrans-64.1-49176.1-70.3167.7000110.1E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.02Å; E75-I79 HydrophobicContact CG-CG1 4.36Å; E75-I79 WeakPolarHBondContact O-CG1 3.42Å; E75-I79 PolarHBondContact O-N 3.43Å; N76-I79 PolarHBondContact O-N 3.36Å; I79-L81 PolarHBondContact O-N 2.78Å; I79-R82 VanDerWaalsContact CG1-NH2 3.28Å; I79-R82 PolarHBondContact O-N 2.97Å; I79-Y83 HydrophobicContact CG2-CD1 4.33Å; I79-Y83 HydrophobicContact CG2-CD2 3.93Å; I79-Y83 HydrophobicContact CG2-CE1 3.94Å; I79-Y83 HydrophobicContact CG2-CE2 3.5Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.5Å; I79-Y83 HydrophobicContact CG2-CG 4.33Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.49Å; I79-Y83 PolarHBondContact O-N 3.34Å
80A96.9Very high96.1Very high0 Ų065.3 Ų65.30%033%0.331CS..Hα-helixtrans-58.9-47.9178.600000110.9N76 R82 Y83 Y84 W94 Y117N76-A80 WeakPolarHBondContact O-CB 3.08Å; N76-A80 PolarHBondContact O-N 2.89Å; A80-R82 VanDerWaalsContact C-N 3.25Å; A80-R82 PolarHBondContact O-N 2.82Å; A80-Y83 PolarHBondContact O-N 3.05Å; A80-Y84 HydrophobicContact CB-CD2 4.5Å; A80-Y84 VanDerWaalsContact O-CD2 3.23Å; A80-Y84 WeakPolarHBondContact O-CD2 3.45Å; A80-Y84 PolarHBondContact O-N 3Å; A80-W94 HydrophobicContact CB-CE3 4.06Å; A80-W94 HydrophobicContact CB-CZ3 3.92Å; A80-Y117 HydrophobicContact CB-CD1 4.19Å; A80-Y117 HydrophobicContact CB-CD2 3.93Å; A80-Y117 HydrophobicContact CB-CE1 3.89Å; A80-Y117 HydrophobicContact CB-CE2 3.62Å; A80-Y117 HydrophobicContact CB-CG 4.2Å
81L96.7Very high95.9Very high24 Ų2468.3 Ų68.313%0.12635%0.353CS..Hα-helixtrans-51.7-44.9176.1-167.482.6000112.2L77 I79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CB 3.42Å; L77-L81 PolarHBondContact O-N 3Å; I79-L81 PolarHBondContact O-N 2.78Å; L81-N85 PolarHBondContact O-N 3.03Å; L81-N85 VanDerWaalsContact O-N 3.12Å; L81-Q86 HydrophobicContact CD1-CB 3.5Å; L81-Q86 VanDerWaalsContact CD1-CB 3.5Å; L81-Q86 HydrophobicContact CG-CB 4.13Å; L81-Q86 WeakPolarHBondContact CG-O 3.24Å; L81-Q86 PolarHBondContact O-N 3.14Å; L81-E88 HydrophobicContact CD2-CB 4.43Å; L81-E88 HydrophobicContact CD2-CG 3.66Å; L81-H92 VanDerWaalsContact CD1-CD2 3.46Å; L81-H92 WeakPolarHBondContact CD1-CD2 3.25Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.07Å
82R96.8Very high96Very high138 Ų13864.5 Ų64.552%0.52134%0.336SS..Hα-helixtrans-67.2-45.3177-71.9-174.6-65.4-114.90.9112.4E75 R78 I79 A80 Y84 N85E75-R82 IonicContact OE1-CZ 2.82Å; E75-R82 IonicContact OE1-NH1 2.89Å; E75-R82 IonicContact OE1-NH2 3.85Å; E75-R82 PolarHBondContact OE1-NH2 3.47Å; R78-R82 WeakPolarHBondContact O-CG 3.18Å; R78-R82 PolarHBondContact O-N 3.18Å; I79-R82 VanDerWaalsContact CG1-NH2 3.28Å; I79-R82 PolarHBondContact O-N 2.97Å; A80-R82 VanDerWaalsContact C-N 3.25Å; A80-R82 PolarHBondContact O-N 2.82Å; R82-Y84 VanDerWaalsContact C-N 3.26Å; R82-Y84 PolarHBondContact O-N 3.13Å; R82-N85 PolarHBondContact O-N 3.34Å; R82-N85 PolarHBondContact O-OD1 2.88Å
83Y97.6Very high96Very high51 Ų5163.2 Ų63.220%0.233%0.328CS..Hα-helixtrans-63.1-34.7-179.4-71.8-6.1000112.6I79 A80 Y122 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.33Å; I79-Y83 HydrophobicContact CG2-CD2 3.93Å; I79-Y83 HydrophobicContact CG2-CE1 3.94Å; I79-Y83 HydrophobicContact CG2-CE2 3.5Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.5Å; I79-Y83 HydrophobicContact CG2-CG 4.33Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.49Å; I79-Y83 PolarHBondContact O-N 3.34Å; A80-Y83 PolarHBondContact O-N 3.05Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.46Å; Y83-I141 HydrophobicContact CD1-CD1 4.28Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.1Å; Y83-I141 HydrophobicContact CE2-CB 4.05Å; Y83-I141 HydrophobicContact CE2-CG2 4Å; Y83-I141 HydrophobicContact CG-CD1 4.32Å; Y83-I141 WeakPolarHBondContact OH-CG2 2.99Å; Y83-K145 PolarHBondContact OH-NZ 3.46Å
84Y97.4Very high96.1Very high65 Ų6563.1 Ų63.126%0.25533%0.327SS..THydrogen-bonded Turntrans-91.72.3178.5-70-74.7000114A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.5Å; A80-Y84 VanDerWaalsContact O-CD2 3.23Å; A80-Y84 WeakPolarHBondContact O-CD2 3.45Å; A80-Y84 PolarHBondContact O-N 3Å; R82-Y84 VanDerWaalsContact C-N 3.26Å; R82-Y84 PolarHBondContact O-N 3.13Å; Y84-Q86 PolarHBondContact O-N 3.26Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CG 4.5Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Y84-Y122 HydrophobicContact CE2-CD2 4.16Å; Y84-Y122 AromaticContact CE2-CE2 3.8Å; Y84-Y122 HydrophobicContact CE2-CE2 3.8Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.39Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.44Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.79Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 3.2Å; Y84-A138 HydrophobicContact CD1-CB 4.11Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.58Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.6Very high96.1Very high151 Ų15163.8 Ų63.881%0.80733%0.333SS*.THydrogen-bonded Turntrans51.340.4-176.4-59.2-58.9000113.2L81 R82L81-N85 PolarHBondContact O-N 3.03Å; L81-N85 VanDerWaalsContact O-N 3.12Å; R82-N85 PolarHBondContact O-N 3.34Å; R82-N85 PolarHBondContact O-OD1 2.88Å
86Q96.2Very high96.2Very high67 Ų6760.8 Ų60.831%0.31332%0.319SS..  trans-90.1157.9-177.7-73.3169.1-34.800111.8L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD1-CB 3.5Å; L81-Q86 VanDerWaalsContact CD1-CB 3.5Å; L81-Q86 HydrophobicContact CG-CB 4.13Å; L81-Q86 WeakPolarHBondContact CG-O 3.24Å; L81-Q86 PolarHBondContact O-N 3.14Å; Y84-Q86 PolarHBondContact O-N 3.26Å; Q86-H92 PolarHBondContact OE1-CE1 2.86Å; Q86-Y117 PolarHBondContact OE1-OH 3.44Å
87S93.4Very high96.3Very high79 Ų7960.4 Ų60.455%0.55232%0.317SS*.  trans-81.9141.1179.8174.20000112A89 G90S87-A89 PolarHBondContact O-N 3.04Å; S87-A89 VanDerWaalsContact O-N 3.11Å; S87-A89 PolarHBondContact OG-N 2.9Å; S87-G90 PolarHBondContact O-N 3.38Å
88E89.8Confident96.3Very high167 Ų16761.6 Ų61.678%0.7832%0.321SS*.THydrogen-bonded Turntrans-62.2-16.5173.7-65.5-172.7168.600113.8P14 L81 G90P14-E88 WeakPolarHBondContact CG-O 3.33Å; L81-E88 HydrophobicContact CD2-CB 4.43Å; L81-E88 HydrophobicContact CD2-CG 3.66Å; E88-G90 PolarHBondContact O-N 3.34Å
89A91.3Very high96.4Very high82 Ų8256.6 Ų56.668%0.67830%0.302SS*.THydrogen-bonded Turntrans-73.7-15.4174.100000113P14 S87P14-A89 WeakPolarHBondContact CG-O 3.39Å; S87-A89 PolarHBondContact O-N 3.04Å; S87-A89 VanDerWaalsContact O-N 3.11Å; S87-A89 PolarHBondContact OG-N 2.9Å
90G92.3Very high96.5Very high26 Ų2654.4 Ų54.427%0.26829%0.29SS..SBendtrans-77.9140.6178.500000112.9S12 P14 S87 E88 H92S12-G90 PolarHBondContact OG-O 2.85Å; P14-G90 WeakPolarHBondContact CG-O 3.45Å; S87-G90 PolarHBondContact O-N 3.38Å; E88-G90 PolarHBondContact O-N 3.34Å; G90-H92 PolarHBondContact O-CD2 2.89Å
91S95.5Very high96.6Very high87 Ų8755.6 Ų55.661%0.60830%0.297SS*.  trans-87.8128.6167.9-173.10000109S12S12-S91 PolarHBondContact O-OG 2.79Å; S12-S91 WeakPolarHBondContact OG-CA 3.17Å
92H97.9Very high96.7Very high17 Ų1754.6 Ų54.68%0.07929%0.292CS..  trans-131.7149.8-172.3-64.4-72.9000110.4M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.17Å; S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.81Å; S12-H92 PolarHBondContact OG-O 2.85Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L81-H92 VanDerWaalsContact CD1-CD2 3.46Å; L81-H92 WeakPolarHBondContact CD1-CD2 3.25Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.07Å; Q86-H92 PolarHBondContact OE1-CE1 2.86Å; G90-H92 PolarHBondContact O-CD2 2.89Å; H92-Y117 HydrophobicContact CB-CE2 3.88Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 3.17Å; H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 IonicContact CE1-OD2 3.75Å; H92-D118 IonicContact CG-OD1 3.32Å; H92-D118 IonicContact CG-OD2 3.72Å; H92-D118 IonicContact ND1-OD1 2.98Å; H92-D118 IonicContact ND1-OD2 2.94Å; H92-D118 PolarHBondContact ND1-OD2 3.44Å
93T98.4Very high96.7Very high36 Ų3648.4 Ų48.422%0.22127%0.271CS..EExtended strand (participates in β ladder)trans-125.9125.7-177-600000110.3T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.92Å; A10-T93 CarbonylContact O-C 3.54Å; A10-T93 WeakPolarHBondContact O-CA 3.45Å; M11-T93 HydrophobicContact CG-CG2 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; T93-Y117 WeakPolarHBondContact O-CA 3.36Å; T93-Y117 WeakPolarHBondContact O-CD2 3.39Å; T93-D118 PolarHBondContact N-OD1 3.25Å; T93-D118 PolarHBondContact O-N 2.97Å
94W98.6Very high96.5Very high9 Ų952.2 Ų52.23%0.03430%0.302CS..EExtended strand (participates in β ladder)trans-110.3127172.3-176.7-81.2000109.3T9 A10 Y73 N76 L77 A80 Y115 Y117 Y122T9-W94 WeakPolarHBondContact CA-O 3.43Å; A10-W94 PolarHBondContact N-O 2.85Å; A10-W94 PolarHBondContact O-N 2.81Å; Y73-W94 AromaticContact CD1-CD1 3.43Å; Y73-W94 VanDerWaalsContact CD1-CD1 3.43Å; Y73-W94 HydrophobicContact CD1-CG 4.43Å; Y73-W94 AromaticContact CE1-CD1 3.51Å; Y73-W94 AromaticContact CE1-NE1 3.89Å; N76-W94 HydrophobicContact CB-CD2 3.98Å; N76-W94 HydrophobicContact CB-CE3 4.44Å; N76-W94 HydrophobicContact CB-CG 4.28Å; N76-W94 HydrophobicContact CB-CZ2 4.28Å; L77-W94 HydrophobicContact CD2-CB 3.73Å; L77-W94 HydrophobicContact CG-CB 3.99Å; A80-W94 HydrophobicContact CB-CE3 4.06Å; A80-W94 HydrophobicContact CB-CZ3 3.92Å; W94-Y115 AromaticContact CE2-CD1 3.88Å; W94-Y115 AromaticContact CZ2-CD1 3.61Å; W94-Y115 HydrophobicContact CZ2-CD1 3.61Å; W94-Y115 HydrophobicContact CZ2-CE1 4.47Å; W94-Y115 HydrophobicContact CZ2-CG 4.14Å; W94-Y115 AromaticContact NE1-CD1 3.64Å; W94-Y117 AromaticContact CE3-CD2 3.76Å; W94-Y117 HydrophobicContact CE3-CD2 3.76Å; W94-Y117 HydrophobicContact CE3-CG 4.25Å; W94-Y117 HydrophobicContact CZ3-CD2 4.43Å; W94-Y122 AromaticContact CH2-CD1 3.53Å; W94-Y122 HydrophobicContact CH2-CD1 3.53Å; W94-Y122 AromaticContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CG 4.16Å; W94-Y122 HydrophobicContact CZ2-CD1 4.39Å; W94-Y122 HydrophobicContact CZ3-CD1 4.08Å; W94-Y122 HydrophobicContact CZ3-CE1 4.14Å; W94-Y122 HydrophobicContact CZ3-CG 4.29Å
95Q98.6Very high96.3Very high74 Ų7453.5 Ų53.535%0.34631%0.314SS..EExtended strand (participates in β ladder)trans-127.2149-176.7-70.5175-66.800111.4Y8 T9 T93 Y115 A116Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.26Å; T9-Q95 HydrophobicContact CG2-CG 3.94Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.29Å; Q95-Y115 WeakPolarHBondContact O-CA 3.24Å; Q95-A116 HydrophobicContact CB-CB 4.28Å; Q95-A116 PolarHBondContact N-O 3.22Å; Q95-A116 PolarHBondContact O-N 2.93Å
96T98.5Very high96.2Very high6 Ų647 Ų474%0.03728%0.283CS..EExtended strand (participates in β ladder)trans-139.5136.2173.6-57.70000109.8F7 Y8 Y73 Y98 Q114 Y115F7-T96 CarbonylContact C-O 3.54Å; F7-T96 WeakPolarHBondContact CA-O 3.05Å; Y8-T96 PolarHBondContact N-O 3.15Å; Y8-T96 PolarHBondContact O-N 3.26Å; Y73-T96 WeakPolarHBondContact OH-CB 3.13Å; Y73-T96 PolarHBondContact OH-OG1 2.86Å; T96-Y98 HydrophobicContact CG2-CD1 4.25Å; T96-Q114 CarbonylContact C-O 3.59Å; T96-Q114 WeakPolarHBondContact CA-O 3.46Å; T96-Q114 WeakPolarHBondContact CG2-O 3.07Å; T96-Y115 HydrophobicContact CG2-CD1 3.93Å; T96-Y115 HydrophobicContact CG2-CE1 3.57Å; T96-Y115 HydrophobicContact CG2-CE2 4.5Å; T96-Y115 HydrophobicContact CG2-CG 4.49Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.15Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.27Å
97M98.4Very high96.2Very high28 Ų2851.9 Ų51.914%0.13830%0.298CS..EExtended strand (participates in β ladder)trans-118.9128.4166-175.1-78.7-67.100108.3R5 Y6 F7 H112 N113 Q114R5-M97 HydrophobicContact CG-SD 4.34Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; F7-M97 HydrophobicContact CD1-CB 3.88Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 3.93Å; F7-M97 HydrophobicContact CE1-CG 3.27Å; F7-M97 HydrophobicContact CG-CG 4.42Å; F7-M97 HydrophobicContact CZ-CG 3.77Å; M97-H112 HydrophobicContact CE-CB 3.94Å; M97-H112 HydrophobicContact SD-CB 3.97Å; M97-N113 CarbonylContact O-C 3.49Å; M97-N113 WeakPolarHBondContact O-CA 3.31Å; M97-Q114 HydrophobicContact CE-CG 4.27Å; M97-Q114 VanDerWaalsContact CE-OE1 3.25Å; M97-Q114 PolarHBondContact N-O 2.86Å; M97-Q114 PolarHBondContact O-N 3.01Å
98Y98.4Very high96.4Very high35 Ų3550.6 Ų50.614%0.13729%0.285CS..EExtended strand (participates in β ladder)trans-147.1155.417376-82.4000111.3Y6 Y8 T96 H112 N113 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.97Å; Y6-Y98 HydrophobicContact CD2-CE2 3.97Å; Y6-Y98 AromaticContact CD2-CZ 3.9Å; Y6-Y98 HydrophobicContact CG-CE1 4.21Å; Y6-Y98 HydrophobicContact CG-CE2 4.44Å; Y6-Y98 AromaticContact CG-CZ 3.92Å; Y6-Y98 PolarHBondContact N-O 3.02Å; Y6-Y98 PolarHBondContact O-N 3.17Å; Y8-Y98 HydrophobicContact CD2-CE1 4.17Å; Y8-Y98 HydrophobicContact CE1-CE1 4.17Å; Y8-Y98 AromaticContact CE2-CE1 3.52Å; Y8-Y98 HydrophobicContact CE2-CE1 3.52Å; Y8-Y98 AromaticContact CZ-CE1 3.51Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 3.15Å; T96-Y98 HydrophobicContact CG2-CD1 4.25Å; Y98-H112 WeakPolarHBondContact CA-O 3.47Å; Y98-H112 VanDerWaalsContact CB-O 3.31Å; Y98-H112 WeakPolarHBondContact CB-O 3.3Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.48Å; Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.66Å; Y98-Y158 HydrophobicContact CE2-CE1 3.66Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å
99G98.5Very high96.8Very high0 Ų048.4 Ų48.40%028%0.277CS..EExtended strand (participates in β ladder)trans164.3-178.1-171.800000113.4M4 H112 L159M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.37Å; G99-H112 PolarHBondContact N-O 3.14Å; G99-H112 PolarHBondContact O-N 3.45Å; G99-L159 WeakPolarHBondContact O-CD2 3.42Å
100C98.7Very high97.1Very high0 Ų048.4 Ų48.40%026%0.26CS..EExtended strand (participates in β ladder)trans-135.9147179.353.90000110.9S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.58Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; M4-C100 PolarHBondContact N-O 3.33Å; M4-C100 PolarHBondContact O-N 2.79Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.45Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 2.82Å; C100-C163 WeakPolarHBondContact SG-CB 3.22Å; C100-C163 PolarHBondContact SG-O 2.84Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å
101D98.5Very high97.4Very high25 Ų2547.4 Ų47.413%0.13425%0.25CS..EExtended strand (participates in β ladder)trans-105.3140.3167.6-56.8-39.5000108.7H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.29Å; S3-D101 WeakPolarHBondContact CB-OD1 3.47Å; R5-D101 IonicContact CZ-OD1 3.7Å; R5-D101 IonicContact NH1-OD1 2.77Å; R5-D101 IonicContact NH2-OD1 3.16Å; R5-D101 PolarHBondContact NH2-OD1 2.82Å; R5-D101 IonicContact NH2-OD2 2.69Å; R5-D101 PolarHBondContact NH2-OD2 3.47Å; D101-L109 HydrophobicContact CB-CB 4.33Å; D101-L109 WeakPolarHBondContact O-CB 3.16Å; D101-L109 PolarHBondContact O-N 3.22Å; D101-R110 HydrophobicContact CB-CB 4.22Å; D101-R110 PolarHBondContact N-O 2.79Å; D101-R110 PolarHBondContact O-N 2.92Å; D101-H112 IonicContact OD1-NE2 2.66Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 2.73Å; D101-H112 IonicContact OD2-NE2 3.71Å; D101-H112 PolarHBondContact OD2-NE2 2.82Å
102V98.3Very high97.5Very high3 Ų344.2 Ų44.22%0.01823%0.225CC..EExtended strand (participates in β ladder)trans-118.8141.3174.6-62.80000111.7S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.24Å; S1-V102 WeakPolarHBondContact CA-O 3.03Å; S1-V102 VanDerWaalsContact CB-O 3.26Å; S1-V102 WeakPolarHBondContact CB-O 3.27Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.8Å; H2-V102 PolarHBondContact O-N 2.85Å; V102-R107 CarbonylContact C-O 3.46Å; V102-R107 WeakPolarHBondContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CB-O 3.24Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.89Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G97Very high97.5Very high9 Ų943.6 Ų43.69%0.09322%0.223CC..  trans-70.6174.4174.200000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 2.94Å; G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.29Å; G103-R107 PolarHBondContact N-O 2.58Å
104P93.9Very high97.5Very high131 Ų13145.8 Ų45.885%0.85123%0.231SC*.THydrogen-bonded Turntrans-59.5-25.9173.9-22.633.9000113.9G106P104-G106 PolarHBondContact O-N 3.43Å
105D94.1Very high97.5Very high92 Ų9246.9 Ų46.949%0.49224%0.235SC..THydrogen-bonded Turntrans-80.13.5173.771-17.7000113G103 R107G103-D105 PolarHBondContact O-N 2.94Å; D105-R107 PolarHBondContact O-N 2.93Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.19Å; D105-R107 WeakPolarHBondContact OD2-CG 3.31Å; D105-R107 IonicContact OD2-CZ 3.52Å; D105-R107 IonicContact OD2-NE 3.6Å; D105-R107 IonicContact OD2-NH1 3.62Å; D105-R107 PolarHBondContact OD2-NH1 2.86Å
106G93Very high97.5Very high15 Ų1544.2 Ų44.216%0.15523%0.225CC..SBendtrans72.91.6-179.100000114.3G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.29Å; P104-G106 PolarHBondContact O-N 3.43Å; G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 3.36Å; G106-R168 PolarHBondContact O-NH2 2.9Å
107R96.4Very high97.6Very high169 Ų16944.4 Ų44.464%0.63823%0.225SC*.SBendtrans-79.5156.5178.9-64.3-170.7179.4117.3-9.3111.1V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.46Å; V102-R107 WeakPolarHBondContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CB-O 3.24Å; G103-R107 PolarHBondContact N-O 2.58Å; D105-R107 PolarHBondContact O-N 2.93Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.19Å; D105-R107 WeakPolarHBondContact OD2-CG 3.31Å; D105-R107 IonicContact OD2-CZ 3.52Å; D105-R107 IonicContact OD2-NE 3.6Å; D105-R107 IonicContact OD2-NH1 3.62Å; D105-R107 PolarHBondContact OD2-NH1 2.86Å; R107-L109 PolarHBondContact O-N 3.19Å
108L98.1Very high97.5Very high52 Ų5246 Ų4627%0.27223%0.234SC..EExtended strand (participates in β ladder)trans-56123.5173.9-176.569.8000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.37Å; L108-L129 HydrophobicContact CD2-CD1 4.09Å; L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.62Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 3.99Å
109L97.8Very high97.5Very high120 Ų12047.2 Ų47.263%0.62826%0.257SS*.EExtended strand (participates in β ladder)trans-96.4-42171.1179.963.4000110.4D101 R107D101-L109 HydrophobicContact CB-CB 4.33Å; D101-L109 WeakPolarHBondContact O-CB 3.16Å; D101-L109 PolarHBondContact O-N 3.22Å; R107-L109 PolarHBondContact O-N 3.19Å
110R97.9Very high97.5Very high82 Ų8254.9 Ų54.931%0.30929%0.291SS..EExtended strand (participates in β ladder)trans-156.8136.2-178-174.6178.1-17696.1-2.5111.8C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.45Å; D101-R110 HydrophobicContact CB-CB 4.22Å; D101-R110 PolarHBondContact N-O 2.79Å; D101-R110 PolarHBondContact O-N 2.92Å; L108-R110 WeakPolarHBondContact CD1-O 3.37Å; R110-H112 WeakPolarHBondContact CD-CE1 3.5Å; R110-H112 WeakPolarHBondContact CD-NE2 3.04Å; R110-H112 PolarHBondContact NE-CE1 2.82Å; R110-E127 IonicContact CZ-OE1 3.68Å; R110-E127 IonicContact NH1-OE1 3.38Å; R110-E127 PolarHBondContact NH1-OE1 3.14Å; R110-E127 IonicContact NH1-OE2 3.65Å; R110-E127 PolarHBondContact NH1-OE2 2.85Å; R110-E127 IonicContact NH2-OE1 3.54Å; R110-E127 PolarHBondContact NH2-OE1 2.87Å
111G98.4Very high97.5Very high6 Ų661.2 Ų61.26%0.06233%0.325CS..EExtended strand (participates in β ladder)trans-100.2148.3167.200000111.7
112H98.3Very high97.5Very high19 Ų1960.1 Ų60.19%0.08832%0.319CS..EExtended strand (participates in β ladder)trans-130.4137179.8-57.5-94.7000110.4M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.94Å; M97-H112 HydrophobicContact SD-CB 3.97Å; Y98-H112 WeakPolarHBondContact CA-O 3.47Å; Y98-H112 VanDerWaalsContact CB-O 3.31Å; Y98-H112 WeakPolarHBondContact CB-O 3.3Å; G99-H112 PolarHBondContact N-O 3.14Å; G99-H112 PolarHBondContact O-N 3.45Å; D101-H112 IonicContact OD1-NE2 2.66Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 2.73Å; D101-H112 IonicContact OD2-NE2 3.71Å; D101-H112 PolarHBondContact OD2-NE2 2.82Å; R110-H112 WeakPolarHBondContact CD-CE1 3.5Å; R110-H112 WeakPolarHBondContact CD-NE2 3.04Å; R110-H112 PolarHBondContact NE-CE1 2.82Å
113N98.5Very high97.5Very high5 Ų560.1 Ų60.13%0.02732%0.319CS..EExtended strand (participates in β ladder)trans-155106.8167.4-160.9-95.9000108.8M97 Y98 Y115 L125 L155M97-N113 CarbonylContact O-C 3.49Å; M97-N113 WeakPolarHBondContact O-CA 3.31Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.48Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.29Å; N113-Y115 PolarHBondContact OD1-OH 3.47Å; N113-Y115 VanDerWaalsContact OD1-OH 3.1Å; N113-L125 HydrophobicContact CB-CB 3.87Å; N113-L125 HydrophobicContact CB-CD2 4.05Å; N113-L125 PolarHBondContact O-N 3.33Å; N113-L155 HydrophobicContact CB-CD1 4.46Å
114Q98.5Very high97.6Very high82 Ų8261 Ų6138%0.38332%0.324SS..EExtended strand (participates in β ladder)trans-134.4139.8-171.1-62.5178.1-14.500110T96 M97 A124T96-Q114 CarbonylContact C-O 3.59Å; T96-Q114 WeakPolarHBondContact CA-O 3.46Å; T96-Q114 WeakPolarHBondContact CG2-O 3.07Å; M97-Q114 HydrophobicContact CE-CG 4.27Å; M97-Q114 VanDerWaalsContact CE-OE1 3.25Å; M97-Q114 PolarHBondContact N-O 2.86Å; M97-Q114 PolarHBondContact O-N 3.01Å; Q114-A124 HydrophobicContact CG-CB 3.97Å
115Y98.6Very high97.8Very high32 Ų3255.3 Ų55.313%0.12529%0.287CS..EExtended strand (participates in β ladder)trans-122.5141.9177.8-59.3-98.8000110.3W94 Q95 T96 N113 Y122 I123 W146W94-Y115 AromaticContact CE2-CD1 3.88Å; W94-Y115 AromaticContact CZ2-CD1 3.61Å; W94-Y115 HydrophobicContact CZ2-CD1 3.61Å; W94-Y115 HydrophobicContact CZ2-CE1 4.47Å; W94-Y115 HydrophobicContact CZ2-CG 4.14Å; W94-Y115 AromaticContact NE1-CD1 3.64Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.29Å; Q95-Y115 WeakPolarHBondContact O-CA 3.24Å; T96-Y115 HydrophobicContact CG2-CD1 3.93Å; T96-Y115 HydrophobicContact CG2-CE1 3.57Å; T96-Y115 HydrophobicContact CG2-CE2 4.5Å; T96-Y115 HydrophobicContact CG2-CG 4.49Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.15Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.27Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.29Å; N113-Y115 PolarHBondContact OD1-OH 3.47Å; N113-Y115 VanDerWaalsContact OD1-OH 3.1Å; Y115-Y122 WeakPolarHBondContact O-CB 3.37Å; Y115-Y122 PolarHBondContact O-N 3.44Å; Y115-I123 HydrophobicContact CD2-CG2 3.67Å; Y115-I123 HydrophobicContact CG-CG2 4.15Å; Y115-I123 PolarHBondContact N-O 2.84Å; Y115-I123 PolarHBondContact O-N 3.49Å; Y115-W146 AromaticContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CH2 3.81Å; Y115-W146 AromaticContact CD2-CZ3 3.99Å; Y115-W146 HydrophobicContact CD2-CZ3 3.99Å; Y115-W146 HydrophobicContact CE1-CH2 4.13Å; Y115-W146 AromaticContact CE2-CH2 3.31Å; Y115-W146 HydrophobicContact CE2-CH2 3.31Å; Y115-W146 AromaticContact CE2-CZ3 3.53Å; Y115-W146 HydrophobicContact CE2-CZ3 3.53Å; Y115-W146 HydrophobicContact CG-CH2 4.41Å; Y115-W146 AromaticContact CZ-CH2 3.53Å
116A98.7Very high98Very high17 Ų1753 Ų5314%0.1428%0.275CS..EExtended strand (participates in β ladder)trans-130.8147.8174.400000110.6Q95 K120Q95-A116 HydrophobicContact CB-CB 4.28Å; Q95-A116 PolarHBondContact N-O 3.22Å; Q95-A116 PolarHBondContact O-N 2.93Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.29Å
117Y98.6Very high98.2Very high11 Ų1158.8 Ų58.84%0.04330%0.298CS..EExtended strand (participates in β ladder)trans-129.8126.7176.7-174.9-122.1000109.8L77 A80 Y84 Q86 H92 T93 W94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.19Å; A80-Y117 HydrophobicContact CB-CD1 4.19Å; A80-Y117 HydrophobicContact CB-CD2 3.93Å; A80-Y117 HydrophobicContact CB-CE1 3.89Å; A80-Y117 HydrophobicContact CB-CE2 3.62Å; A80-Y117 HydrophobicContact CB-CG 4.2Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CG 4.5Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Q86-Y117 PolarHBondContact OE1-OH 3.44Å; H92-Y117 HydrophobicContact CB-CE2 3.88Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 3.17Å; T93-Y117 WeakPolarHBondContact O-CA 3.36Å; T93-Y117 WeakPolarHBondContact O-CD2 3.39Å; W94-Y117 AromaticContact CE3-CD2 3.76Å; W94-Y117 HydrophobicContact CE3-CD2 3.76Å; W94-Y117 HydrophobicContact CE3-CG 4.25Å; W94-Y117 HydrophobicContact CZ3-CD2 4.43Å; Y117-G119 PolarHBondContact O-N 2.99Å; Y117-K120 PolarHBondContact N-O 2.88Å; Y117-K120 PolarHBondContact O-N 3.24Å
118D98Very high98.3Very high61 Ų6154.8 Ų54.833%0.32629%0.289SS..THydrogen-bonded Turntrans50.139.6-174.7-67-19000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 IonicContact CE1-OD2 3.75Å; H92-D118 IonicContact CG-OD1 3.32Å; H92-D118 IonicContact CG-OD2 3.72Å; H92-D118 IonicContact ND1-OD1 2.98Å; H92-D118 IonicContact ND1-OD2 2.94Å; H92-D118 PolarHBondContact ND1-OD2 3.44Å; T93-D118 PolarHBondContact N-OD1 3.25Å; T93-D118 PolarHBondContact O-N 2.97Å; D118-K120 VanDerWaalsContact C-N 3.27Å; D118-K120 PolarHBondContact O-N 2.98Å
119G97.1Very high98.3Very high60 Ų6052.9 Ų52.962%0.61928%0.279SS*.THydrogen-bonded Turntrans76.3717800000115.1Y117Y117-G119 PolarHBondContact O-N 2.99Å
120K98.3Very high98.3Very high161 Ų16150.2 Ų50.270%0.727%0.27SS*.EExtended strand (participates in β ladder)trans-110.2148.2175.3-61.5-179.8-177.3177.30110.5A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.29Å; Y117-K120 PolarHBondContact N-O 2.88Å; Y117-K120 PolarHBondContact O-N 3.24Å; D118-K120 VanDerWaalsContact C-N 3.27Å; D118-K120 PolarHBondContact O-N 2.98Å; K120-Y122 PolarHBondContact O-N 2.64Å
121D98.6Very high98.3Very high134 Ų13448 Ų4872%0.71727%0.268SS*.EExtended strand (participates in β ladder)trans-55.1137.4173-65.8-20.3000110.3A135D121-A135 HydrophobicContact CB-CB 4.14Å; D121-A135 WeakPolarHBondContact O-CB 3.39Å
122Y98.7Very high98.3Very high1 Ų148.1 Ų48.10%0.00427%0.266CS..EExtended strand (participates in β ladder)trans-115-65.3177.9-178-100.6000110.3Y83 Y84 W94 Y115 K120 A135 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.46Å; Y84-Y122 HydrophobicContact CE2-CD2 4.16Å; Y84-Y122 AromaticContact CE2-CE2 3.8Å; Y84-Y122 HydrophobicContact CE2-CE2 3.8Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.39Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.44Å; W94-Y122 AromaticContact CH2-CD1 3.53Å; W94-Y122 HydrophobicContact CH2-CD1 3.53Å; W94-Y122 AromaticContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CG 4.16Å; W94-Y122 HydrophobicContact CZ2-CD1 4.39Å; W94-Y122 HydrophobicContact CZ3-CD1 4.08Å; W94-Y122 HydrophobicContact CZ3-CE1 4.14Å; W94-Y122 HydrophobicContact CZ3-CG 4.29Å; Y115-Y122 WeakPolarHBondContact O-CB 3.37Å; Y115-Y122 PolarHBondContact O-N 3.44Å; K120-Y122 PolarHBondContact O-N 2.64Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.47Å; Y122-A139 HydrophobicContact CD1-CB 4.32Å; Y122-A139 HydrophobicContact CD2-CB 3.93Å; Y122-A139 HydrophobicContact CE1-CB 4.2Å; Y122-A139 HydrophobicContact CE2-CB 3.82Å; Y122-A139 HydrophobicContact CG-CB 4.18Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.98Å
123I98.8Very high98.3Very high4 Ų451 Ų512%0.02129%0.285CS..EExtended strand (participates in β ladder)trans-149.1143.1176.8-162.1175.1000110.6Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 3.67Å; Y115-I123 HydrophobicContact CG-CG2 4.15Å; Y115-I123 PolarHBondContact N-O 2.84Å; Y115-I123 PolarHBondContact O-N 3.49Å; I123-W132 HydrophobicContact CD1-CB 4.16Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.13Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.06Å; I123-T133 WeakPolarHBondContact CA-O 3.4Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; I123-T142 HydrophobicContact CD1-CG2 4.17Å; I123-Q143 HydrophobicContact CD1-CB 3.82Å; I123-W146 HydrophobicContact CD1-CE3 4.2Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å
124A98.8Very high98.3Very high26 Ų2651.9 Ų51.922%0.21529%0.293CS..EExtended strand (participates in β ladder)trans-133.2140.317900000111.7Q114 W132 T133Q114-A124 HydrophobicContact CG-CB 3.97Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.21Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 2.83Å
125L98.8Very high98.3Very high13 Ų1350.8 Ų50.87%0.06830%0.298CS..EExtended strand (participates in β ladder)trans-72.7130.1168.2-176.467.4000108.9N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.87Å; N113-L125 HydrophobicContact CB-CD2 4.05Å; N113-L125 PolarHBondContact O-N 3.33Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.73Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.34Å; L125-W132 HydrophobicContact CD1-CH2 4.14Å; L125-W132 HydrophobicContact CD1-CZ2 3.94Å; L125-W132 HydrophobicContact CD1-CZ3 4.31Å; L125-A152 HydrophobicContact CD1-CB 3.99Å; L125-L155 HydrophobicContact CD2-CB 4.33Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å
126N98.6Very high98.3Very high43 Ų4352 Ų5223%0.2331%0.306CS..  trans-75.1166.1178.9-66.2-26.6000111.6D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.5Å; N126-D128 VanDerWaalsContact O-N 3.15Å; N126-L129 PolarHBondContact O-N 3.13Å; N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-OG 2.63Å; N126-W132 PolarHBondContact ND2-N 2.83Å; N126-T133 PolarHBondContact ND2-OG1 2.84Å; N126-T133 PolarHBondContact OD1-OG1 2.81Å
127E97.5Very high98.3Very high137 Ų13756.4 Ų56.464%0.6433%0.332SS*.THydrogen-bonded Turntrans-62.9-23.9-175.8-46.5-165.6164.400113.4R110 L129R110-E127 IonicContact CZ-OE1 3.68Å; R110-E127 IonicContact NH1-OE1 3.38Å; R110-E127 PolarHBondContact NH1-OE1 3.14Å; R110-E127 IonicContact NH1-OE2 3.65Å; R110-E127 PolarHBondContact NH1-OE2 2.85Å; R110-E127 IonicContact NH2-OE1 3.54Å; R110-E127 PolarHBondContact NH2-OE1 2.87Å; E127-L129 PolarHBondContact O-N 2.63Å
128D97.8Very high98.2Very high85 Ų8556.3 Ų56.346%0.45533%0.334SS..THydrogen-bonded Turntrans-71.7-5.4175.567.620.4000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 3.5Å; N126-D128 VanDerWaalsContact O-N 3.15Å; D128-S130 PolarHBondContact O-N 2.97Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 WeakPolarHBondContact OD1-CA 3.4Å; D128-S130 PolarHBondContact OD1-N 3.36Å; D128-S130 PolarHBondContact OD1-OG 2.83Å; D128-S130 PolarHBondContact OD2-OG 2.8Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 2.94Å; D128-S131 PolarHBondContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.34Å; D128-S131 PolarHBondContact OD2-OG 2.94Å
129L98.1Very high98.2Very high11 Ų1153.4 Ų53.46%0.05832%0.318CS..SBendtrans52.530.2-177.5-53.5-177.6000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.09Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; N126-L129 PolarHBondContact O-N 3.13Å; E127-L129 PolarHBondContact O-N 2.63Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.12Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L129-E160 HydrophobicContact CD1-CG 4.38Å
130S97.7Very high98.3Very high64 Ų6454.1 Ų54.145%0.44831%0.305SS..SBendtrans-139.6-29.5-176.168.80000113.3D128D128-S130 PolarHBondContact O-N 2.97Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 WeakPolarHBondContact OD1-CA 3.4Å; D128-S130 PolarHBondContact OD1-N 3.36Å; D128-S130 PolarHBondContact OD1-OG 2.83Å; D128-S130 PolarHBondContact OD2-OG 2.8Å
131S98Very high98.3Very high36 Ų3649.6 Ų49.625%0.25229%0.288SS..  trans-114.5162.5-178.568.60000112.1N126 D128N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-OG 2.63Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 2.94Å; D128-S131 PolarHBondContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.34Å; D128-S131 PolarHBondContact OD2-OG 2.94Å
132W98.7Very high98.3Very high9 Ų943.8 Ų43.83%0.03426%0.258CS..EExtended strand (participates in β ladder)trans-122.3148.9-175.7-61.890.9000111.6I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.16Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.13Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.06Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.21Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.73Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.34Å; L125-W132 HydrophobicContact CD1-CH2 4.14Å; L125-W132 HydrophobicContact CD1-CZ2 3.94Å; L125-W132 HydrophobicContact CD1-CZ3 4.31Å; N126-W132 PolarHBondContact ND2-N 2.83Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 3Å; W132-Q143 VanDerWaalsContact O-NE2 3.1Å; W132-W146 HydrophobicContact CD2-CE3 4.08Å; W132-W146 AromaticContact CE2-CE3 3.9Å; W132-W146 AromaticContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 4.04Å; W132-W146 AromaticContact CH2-CE3 3.36Å; W132-W146 HydrophobicContact CH2-CE3 3.36Å; W132-W146 AromaticContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CH2-CZ3 3.41Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CZ2-CD2 4.45Å; W132-W146 AromaticContact CZ2-CE3 3.55Å; W132-W146 HydrophobicContact CZ2-CE3 3.55Å; W132-W146 HydrophobicContact CZ2-CZ3 4.11Å; W132-W146 AromaticContact CZ3-CE3 3.58Å; W132-W146 HydrophobicContact CZ3-CE3 3.58Å; W132-W146 AromaticContact CZ3-CZ3 3.4Å; W132-W146 HydrophobicContact CZ3-CZ3 3.4Å; W132-E151 HydrophobicContact CZ2-CB 4.37Å; W132-A152 HydrophobicContact CZ2-CB 4.33Å; W132-L155 HydrophobicContact CH2-CD1 3.32Å; W132-L155 HydrophobicContact CZ2-CD1 3.68Å; W132-L155 HydrophobicContact CZ3-CD1 4.5Å
133T98.7Very high98.3Very high80 Ų8045.6 Ų45.649%0.49127%0.266SS..EExtended strand (participates in β ladder)trans-112.6113.9167.7-63.20000109.2I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.4Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 2.83Å; N126-T133 PolarHBondContact ND2-OG1 2.84Å; N126-T133 PolarHBondContact OD1-OG1 2.81Å
134A98.7Very high98.2Very high22 Ų2253.4 Ų53.418%0.18230%0.295CS..EExtended strand (participates in β ladder)trans-90.6136.3172.800000110.8A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.8Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.31Å
135A98.4Very high98.2Very high59 Ų5957.8 Ų57.849%0.48831%0.309SS..SBendtrans-78.3-30.4-177.200000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.14Å; D121-A135 WeakPolarHBondContact O-CB 3.39Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.47Å
136D98.1Very high98.2Very high57 Ų5759.7 Ų59.731%0.30532%0.316SS..SBendtrans-150.7-178.8-178.567.425.7000113Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.79Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 3.2Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.45Å; D136-A138 WeakPolarHBondContact OD1-CA 3.26Å; D136-A138 WeakPolarHBondContact OD1-CB 2.97Å; D136-A138 PolarHBondContact OD1-N 3.34Å; D136-A139 PolarHBondContact O-N 3.33Å; D136-A139 PolarHBondContact OD1-N 3.1Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 2.99Å
137T97.9Very high98.2Very high110 Ų11062 Ų6268%0.67533%0.325SS*.Hα-helixtrans-61.9-31.9-179.4-49.80000113.3
138A97.4Very high98.2Very high10 Ų1059.6 Ų59.68%0.08333%0.329CS..Hα-helixtrans-71-44.2177.100000110.3Y84 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.11Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.58Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.45Å; D136-A138 WeakPolarHBondContact OD1-CA 3.26Å; D136-A138 WeakPolarHBondContact OD1-CB 2.97Å; D136-A138 PolarHBondContact OD1-N 3.34Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.23Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.46Å; A138-I141 PolarHBondContact O-N 3.15Å
139A98.3Very high98.2Very high0 Ų058 Ų580%033%0.328CS..Hα-helixtrans-62.9-31.117500000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.32Å; Y122-A139 HydrophobicContact CD2-CB 3.93Å; Y122-A139 HydrophobicContact CE1-CB 4.2Å; Y122-A139 HydrophobicContact CE2-CB 3.82Å; Y122-A139 HydrophobicContact CG-CB 4.18Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; A134-A139 HydrophobicContact CB-CB 3.8Å; D136-A139 PolarHBondContact O-N 3.33Å; D136-A139 PolarHBondContact OD1-N 3.1Å; A139-I141 PolarHBondContact O-N 3.07Å; A139-T142 WeakPolarHBondContact O-CA 3.21Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.26Å; A139-Q143 PolarHBondContact O-N 3.39Å
140Q98.6Very high98.2Very high74 Ų7464.9 Ų64.935%0.34635%0.353SS..Hα-helixtrans-59.9-27.2173.1-74.1176.44.100112.9A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 2.99Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.23Å; Q140-R144 WeakPolarHBondContact O-CG 3.29Å; Q140-R144 PolarHBondContact O-N 2.99Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.2Very high98.2Very high67 Ų6764.8 Ų64.834%0.34435%0.345SS..Hα-helixtrans-66.2-43.9173.9-55.4171.6000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.28Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.1Å; Y83-I141 HydrophobicContact CE2-CB 4.05Å; Y83-I141 HydrophobicContact CE2-CG2 4Å; Y83-I141 HydrophobicContact CG-CD1 4.32Å; Y83-I141 WeakPolarHBondContact OH-CG2 2.99Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.46Å; A138-I141 PolarHBondContact O-N 3.15Å; A139-I141 PolarHBondContact O-N 3.07Å; I141-K145 WeakPolarHBondContact O-CG 3.23Å; I141-K145 PolarHBondContact O-N 3.11Å
142T98Very high98.2Very high12 Ų1263.4 Ų63.47%0.07434%0.336CS..Hα-helixtrans-64.5-45.9174.9-67.10000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.98Å; I123-T142 HydrophobicContact CD1-CG2 4.17Å; A139-T142 WeakPolarHBondContact O-CA 3.21Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.26Å; T142-R144 PolarHBondContact O-N 3.28Å; T142-K145 WeakPolarHBondContact O-CB 3.1Å; T142-K145 PolarHBondContact O-N 3.39Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 HydrophobicContact CG2-CE3 4.08Å; T142-W146 HydrophobicContact CG2-CG 4.11Å; T142-W146 HydrophobicContact CG2-CH2 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 3.8Å; T142-W146 HydrophobicContact CG2-CZ3 4.31Å; T142-W146 PolarHBondContact O-N 3.19Å
143Q98.6Very high98.1Very high39 Ų3966.6 Ų66.618%0.18235%0.351CS..Hα-helixtrans-51.3-54.6178.4176.517420.700111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.82Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 3Å; W132-Q143 VanDerWaalsContact O-NE2 3.1Å; A134-Q143 HydrophobicContact CB-CB 4.31Å; A139-Q143 PolarHBondContact O-N 3.39Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.9Å; Q143-W146 PolarHBondContact O-N 3.38Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; Q143-E147 HydrophobicContact CG-CG 4.33Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.46Å; Q143-E147 PolarHBondContact NE2-OE1 2.87Å; Q143-E147 WeakPolarHBondContact O-CB 2.94Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.44Å
144R98.6Very high98Very high167 Ų16769.3 Ų69.363%0.6336%0.358SS*.Hα-helixtrans-59.8-37.6-179-67.9173.5-167.9169.46.9112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.29Å; Q140-R144 PolarHBondContact O-N 2.99Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.28Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.41Å; R144-A148 VanDerWaalsContact O-N 3.08Å
145K97.9Very high98Very high119 Ų11969.9 Ų69.952%0.51736%0.358SS..Hα-helixtrans-66.8-44.4177.3-72.2178.8177.4-176.10111.4Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.46Å; I141-K145 WeakPolarHBondContact O-CG 3.23Å; I141-K145 PolarHBondContact O-N 3.11Å; T142-K145 WeakPolarHBondContact O-CB 3.1Å; T142-K145 PolarHBondContact O-N 3.39Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.9Å; K145-A148 PolarHBondContact O-N 3.36Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 3.23Å
146W98.1Very high98Very high53 Ų5371.3 Ų71.320%0.20135%0.351CS..Hα-helixtrans-71.2-36.5-178.6-74.43.8000112.9Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CH2 3.81Å; Y115-W146 AromaticContact CD2-CZ3 3.99Å; Y115-W146 HydrophobicContact CD2-CZ3 3.99Å; Y115-W146 HydrophobicContact CE1-CH2 4.13Å; Y115-W146 AromaticContact CE2-CH2 3.31Å; Y115-W146 HydrophobicContact CE2-CH2 3.31Å; Y115-W146 AromaticContact CE2-CZ3 3.53Å; Y115-W146 HydrophobicContact CE2-CZ3 3.53Å; Y115-W146 HydrophobicContact CG-CH2 4.41Å; Y115-W146 AromaticContact CZ-CH2 3.53Å; I123-W146 HydrophobicContact CD1-CE3 4.2Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å; W132-W146 HydrophobicContact CD2-CE3 4.08Å; W132-W146 AromaticContact CE2-CE3 3.9Å; W132-W146 AromaticContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 4.04Å; W132-W146 AromaticContact CH2-CE3 3.36Å; W132-W146 HydrophobicContact CH2-CE3 3.36Å; W132-W146 AromaticContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CH2-CZ3 3.41Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CZ2-CD2 4.45Å; W132-W146 AromaticContact CZ2-CE3 3.55Å; W132-W146 HydrophobicContact CZ2-CE3 3.55Å; W132-W146 HydrophobicContact CZ2-CZ3 4.11Å; W132-W146 AromaticContact CZ3-CE3 3.58Å; W132-W146 HydrophobicContact CZ3-CE3 3.58Å; W132-W146 AromaticContact CZ3-CZ3 3.4Å; W132-W146 HydrophobicContact CZ3-CZ3 3.4Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 HydrophobicContact CG2-CE3 4.08Å; T142-W146 HydrophobicContact CG2-CG 4.11Å; T142-W146 HydrophobicContact CG2-CH2 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 3.8Å; T142-W146 HydrophobicContact CG2-CZ3 4.31Å; T142-W146 PolarHBondContact O-N 3.19Å; Q143-W146 PolarHBondContact O-N 3.38Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.47Å; W146-R150 PolarHBondContact O-N 3.12Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CD2-CG 4.5Å; W146-E151 HydrophobicContact CG-CB 4.19Å; W146-E151 HydrophobicContact CG-CG 3.82Å; W146-E151 PolarHBondContact O-N 3.22Å
147E98.4Very high98Very high90 Ų9071.6 Ų71.642%0.42136%0.361SS..Hα-helixtrans-63.6-46.4171.8-72.6170.7175.600111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.33Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.46Å; Q143-E147 PolarHBondContact NE2-OE1 2.87Å; Q143-E147 WeakPolarHBondContact O-CB 2.94Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.44Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.16Å; E147-R150 PolarHBondContact O-N 3.45Å; E147-R150 VanDerWaalsContact O-N 3.11Å
148A98.3Very high98Very high87 Ų8769 Ų6972%0.71934%0.339SS*.Hα-helixtrans-62.6-34.9176.300000112.9R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.41Å; R144-A148 VanDerWaalsContact O-N 3.08Å; K145-A148 PolarHBondContact O-N 3.36Å; A148-R150 VanDerWaalsContact C-N 3.34Å
149A97.9Very high98Very high53 Ų5368.5 Ų68.544%0.43834%0.335SS..THydrogen-bonded Turntrans-84.9-3.417700000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 3.23Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.47Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.16Å; A149-E151 HydrophobicContact CB-CG 4Å; A149-E151 PolarHBondContact O-N 3.09Å
150R97.6Very high98Very high155 Ų15573.7 Ų73.759%0.58536%0.36SS*.THydrogen-bonded Turntrans54.936.8-177-56.1172.870.7-172.7-0.4113.1W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.12Å; E147-R150 PolarHBondContact O-N 3.45Å; E147-R150 VanDerWaalsContact O-N 3.11Å; A148-R150 VanDerWaalsContact C-N 3.34Å; R150-A152 PolarHBondContact O-N 3.27Å; R150-E153 HydrophobicContact CB-CG 4.38Å; R150-E153 IonicContact CZ-OE1 3.26Å; R150-E153 IonicContact CZ-OE2 2.71Å; R150-E153 VanDerWaalsContact NE-CD 3.25Å; R150-E153 IonicContact NE-OE1 2.99Å; R150-E153 PolarHBondContact NE-OE1 3.01Å; R150-E153 IonicContact NE-OE2 3.84Å; R150-E153 PolarHBondContact NE-OE2 2.84Å; R150-E153 IonicContact NH2-OE1 3.95Å; R150-E153 PolarHBondContact NH2-OE1 3.1Å; R150-E153 IonicContact NH2-OE2 3.74Å; R150-E153 PolarHBondContact NH2-OE2 3.42Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 2.94Å
151E97.6Very high98Very high62 Ų6271.2 Ų71.229%0.2935%0.354SS..Hα-helixtrans-57.9-33.3-177.4-68.6-71.1178.500112.8W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.37Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CD2-CG 4.5Å; W146-E151 HydrophobicContact CG-CB 4.19Å; W146-E151 HydrophobicContact CG-CG 3.82Å; W146-E151 PolarHBondContact O-N 3.22Å; A149-E151 HydrophobicContact CB-CG 4Å; A149-E151 PolarHBondContact O-N 3.09Å; E151-E153 PolarHBondContact O-N 2.98Å; E151-Q154 PolarHBondContact O-N 2.92Å; E151-L155 PolarHBondContact O-N 3.34Å; E151-L155 VanDerWaalsContact O-N 3.15Å
152A98.2Very high97.9Very high7 Ų771.3 Ų71.36%0.05836%0.355CS..Hα-helixtrans-58.2-30.2177.800000112.6L125 W132 R150 L155 R156L125-A152 HydrophobicContact CD1-CB 3.99Å; W132-A152 HydrophobicContact CZ2-CB 4.33Å; R150-A152 PolarHBondContact O-N 3.27Å; A152-L155 PolarHBondContact O-N 2.86Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.39Å
153E97.8Very high98Very high76 Ų7670.7 Ų70.736%0.35535%0.351SS..Hα-helixtrans-71-39-179.8-65.4179-167.700112.5R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.38Å; R150-E153 IonicContact CZ-OE1 3.26Å; R150-E153 IonicContact CZ-OE2 2.71Å; R150-E153 VanDerWaalsContact NE-CD 3.25Å; R150-E153 IonicContact NE-OE1 2.99Å; R150-E153 PolarHBondContact NE-OE1 3.01Å; R150-E153 IonicContact NE-OE2 3.84Å; R150-E153 PolarHBondContact NE-OE2 2.84Å; R150-E153 IonicContact NH2-OE1 3.95Å; R150-E153 PolarHBondContact NH2-OE1 3.1Å; R150-E153 IonicContact NH2-OE2 3.74Å; R150-E153 PolarHBondContact NH2-OE2 3.42Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 2.94Å; E151-E153 PolarHBondContact O-N 2.98Å; E153-A157 WeakPolarHBondContact O-CB 3.45Å; E153-A157 PolarHBondContact O-N 3.01Å
154Q96.4Very high98Very high136 Ų13669.2 Ų69.264%0.63635%0.345SS*.Hα-helixtrans-67.5-42.6175.7-61.3-172.314.400110.7E151 A157 Y158E151-Q154 PolarHBondContact O-N 2.92Å; Q154-A157 PolarHBondContact O-N 3.21Å; Q154-Y158 PolarHBondContact O-N 2.9Å; Q154-Y158 VanDerWaalsContact O-N 3.07Å
155L97.6Very high97.9Very high34 Ų3466.9 Ų66.918%0.17834%0.341CS..Hα-helixtrans-64.4-44.4176.5-70.1171.5000111.6N113 L125 W132 E151 A152 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.46Å; L125-L155 HydrophobicContact CD2-CB 4.33Å; W132-L155 HydrophobicContact CH2-CD1 3.32Å; W132-L155 HydrophobicContact CZ2-CD1 3.68Å; W132-L155 HydrophobicContact CZ3-CD1 4.5Å; E151-L155 PolarHBondContact O-N 3.34Å; E151-L155 VanDerWaalsContact O-N 3.15Å; A152-L155 PolarHBondContact O-N 2.86Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.02Å; L155-Y158 PolarHBondContact O-N 3.35Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 3.28Å
156R98.1Very high97.9Very high90 Ų9063.7 Ų63.734%0.3433%0.326SS..Hα-helixtrans-58.1-46.9175.1-176.5174.366.3-165.4-2.2111.3L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.12Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.39Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.26Å; R156-L159 PolarHBondContact O-N 3.2Å; R156-L159 VanDerWaalsContact O-N 3.15Å; R156-E160 WeakPolarHBondContact CD-OE1 3.43Å; R156-E160 HydrophobicContact CG-CG 4.03Å; R156-E160 VanDerWaalsContact CG-OE1 3.29Å; R156-E160 WeakPolarHBondContact CG-OE1 3.45Å; R156-E160 WeakPolarHBondContact O-CB 3.16Å; R156-E160 WeakPolarHBondContact O-CG 2.84Å; R156-E160 PolarHBondContact O-N 3.12Å
157A98.3Very high97.9Very high62 Ų6261.2 Ų61.251%0.51232%0.316SS..Hα-helixtrans-59-39.8177.400000112.6E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.45Å; E153-A157 PolarHBondContact O-N 3.01Å; Q154-A157 PolarHBondContact O-N 3.21Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.02Å; A157-G161 PolarHBondContact O-N 3.37Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y97.8Very high97.8Very high55 Ų5562.8 Ų62.822%0.21632%0.319CS..Iπ-helixtrans-66.1-46.9173.4170.7-96.8000112.4Y98 Q154 L155 R156 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.66Å; Y98-Y158 HydrophobicContact CE2-CE1 3.66Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å; Q154-Y158 PolarHBondContact O-N 2.9Å; Q154-Y158 VanDerWaalsContact O-N 3.07Å; L155-Y158 PolarHBondContact O-N 3.35Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.26Å; Y158-L162 HydrophobicContact CD2-CB 3.83Å; Y158-L162 HydrophobicContact CD2-CD1 4.21Å; Y158-L162 HydrophobicContact CE2-CB 4.02Å; Y158-L162 PolarHBondContact O-N 3.06Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 2.95Å
159L98.4Very high97.7Very high1 Ų164.8 Ų64.81%0.00531%0.308CS..Iπ-helixtrans-68.5-40-174.5-69.9169.1000112.2G99 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.42Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 3.28Å; R156-L159 PolarHBondContact O-N 3.2Å; R156-L159 VanDerWaalsContact O-N 3.15Å
160E97.9Very high97.6Very high108 Ų10862.2 Ų62.251%0.50529%0.287SS..Iπ-helixtrans-77.9-29.2178.2-69.6176.1170.300113.2L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.62Å; L129-E160 HydrophobicContact CD1-CG 4.38Å; R156-E160 WeakPolarHBondContact CD-OE1 3.43Å; R156-E160 HydrophobicContact CG-CG 4.03Å; R156-E160 VanDerWaalsContact CG-OE1 3.29Å; R156-E160 WeakPolarHBondContact CG-OE1 3.45Å; R156-E160 WeakPolarHBondContact O-CB 3.16Å; R156-E160 WeakPolarHBondContact O-CG 2.84Å; R156-E160 PolarHBondContact O-N 3.12Å
161G97.9Very high97.6Very high23 Ų2355.4 Ų55.424%0.23726%0.262CS..Iπ-helixtrans-103.5-94-178.700000112.6A157 C163 V164 E165A157-G161 PolarHBondContact O-N 3.37Å; A157-G161 VanDerWaalsContact O-N 3.14Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.96Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.2Å; G161-E165 PolarHBondContact O-N 3.07Å
162L97.6Very high97.4Very high68 Ų6858.2 Ų58.236%0.35628%0.275SS..Iπ-helixtrans-55.1-38.5-168.7-71.3175.7000113.5Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.83Å; Y158-L162 HydrophobicContact CD2-CD1 4.21Å; Y158-L162 HydrophobicContact CE2-CB 4.02Å; Y158-L162 PolarHBondContact O-N 3.06Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; L162-E165 PolarHBondContact O-N 2.93Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 3.2Å
163C98.4Very high97.2Very high0 Ų059.6 Ų59.60%028%0.281CS..Hα-helixtrans-61.5-47.7178.7-1720000111.5M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.3Å; M4-C163 VanDerWaalsContact CE-O 3.28Å; M4-C163 WeakPolarHBondContact CE-O 3.5Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 2.82Å; C100-C163 WeakPolarHBondContact SG-CB 3.22Å; C100-C163 PolarHBondContact SG-O 2.84Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 2.95Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.96Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-W166 PolarHBondContact O-N 2.79Å; C163-L167 WeakPolarHBondContact O-CB 3.5Å; C163-L167 PolarHBondContact O-N 3.18Å
164V98.5Very high97Very high8 Ų856.1 Ų56.15%0.04827%0.265CS..Hα-helixtrans-64.3-42.7178.4175.20000110.9V102 L108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 3.99Å; G161-V164 PolarHBondContact O-N 3.2Å; V164-L167 PolarHBondContact O-N 3.17Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 3.03Å
165E98.1Very high96.7Very high118 Ų11854.6 Ų54.655%0.55126%0.257SS*.Hα-helixtrans-60.4-48.5177.7-70.2175.4-177.800112.1G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.07Å; L162-E165 PolarHBondContact O-N 2.93Å; E165-R168 PolarHBondContact O-N 3.18Å; E165-R169 PolarHBondContact O-N 3.48Å
166W97.6Very high96.1Very high52 Ų5259.9 Ų59.920%0.19728%0.281CS..Hα-helixtrans-65.9-41.8178.2-81.1112.5000112.3M4 Y58 L162 C163 R168 R169 H170M4-W166 HydrophobicContact CE-CB 3.88Å; M4-W166 HydrophobicContact SD-CB 4.26Å; Y58-W166 AromaticContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CZ2 4.3Å; Y58-W166 AromaticContact CD2-CZ3 3.68Å; Y58-W166 HydrophobicContact CD2-CZ3 3.68Å; Y58-W166 HydrophobicContact CE2-CE3 4.12Å; Y58-W166 AromaticContact CE2-CH2 3.92Å; Y58-W166 HydrophobicContact CE2-CH2 3.92Å; Y58-W166 AromaticContact CE2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CZ3 3.67Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 3.2Å; C163-W166 PolarHBondContact O-N 2.79Å; W166-R168 PolarHBondContact O-N 3.18Å; W166-R169 PolarHBondContact O-N 3.32Å; W166-H170 AromaticContact CE3-CE1 3.55Å; W166-H170 AromaticContact CE3-NE2 3.87Å; W166-H170 WeakPolarHBondContact O-CB 3.42Å; W166-H170 PolarHBondContact O-CD2 3.08Å; W166-H170 VanDerWaalsContact O-CG 3.24Å; W166-H170 PolarHBondContact O-N 2.98Å
167L98Very high95.5Very high0 Ų060 Ų600%029%0.292CS..Hα-helixtrans-60.1-45.7176.4175.252.1000111.1H2 M4 V27 V102 C163 V164 R169 H170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.01Å; M4-L167 HydrophobicContact CB-CD2 4.21Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.89Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.5Å; C163-L167 PolarHBondContact O-N 3.18Å; V164-L167 PolarHBondContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 2.85Å; L167-H170 PolarHBondContact O-N 3.13Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.37Å; L167-L171 PolarHBondContact O-N 3.38Å
168R96.6Very high94.7Very high124 Ų12457.8 Ų57.847%0.46827%0.271SS..Hα-helixtrans-60.3-44176-72.4173.8-178.3-178.80.9112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 3.36Å; G106-R168 PolarHBondContact O-NH2 2.9Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 3.03Å; E165-R168 PolarHBondContact O-N 3.18Å; W166-R168 PolarHBondContact O-N 3.18Å; R168-L171 PolarHBondContact O-N 3.15Å; R168-E172 PolarHBondContact O-N 2.88Å
169R96.1Very high93.7Very high128 Ų12859.1 Ų59.148%0.48328%0.279SS..Hα-helixtrans-61.2-45.7176.6179.8174.3174.1124.9-3.1111.7E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.93Å; E54-R169 IonicContact OE1-NE 2.83Å; E54-R169 PolarHBondContact OE1-NE 3.43Å; E54-R169 IonicContact OE1-NH2 3.23Å; E54-R169 IonicContact OE2-CZ 3.66Å; E54-R169 IonicContact OE2-NE 3.78Å; E54-R169 PolarHBondContact OE2-NE 3.32Å; E54-R169 IonicContact OE2-NH2 3.77Å; E54-R169 PolarHBondContact OE2-NH2 3.37Å; E165-R169 PolarHBondContact O-N 3.48Å; W166-R169 PolarHBondContact O-N 3.32Å; L167-R169 PolarHBondContact O-N 2.85Å; R169-E172 PolarHBondContact O-N 3.45Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.27Å; R169-N173 PolarHBondContact O-OD1 3.06Å
170H96.1Very high92.2Very high0 Ų068.5 Ų68.50%031%0.314CS..Hα-helixtrans-66.7-36.3179.2-66.8-18.6000112.6V27 F32 W50 I51 W166 L167 N173 G174V27-H170 HydrophobicContact CG2-CB 3.94Å; F32-H170 AromaticContact CE2-CD2 3.77Å; F32-H170 AromaticContact CE2-NE2 3.56Å; W50-H170 HydrophobicContact CH2-CB 3.97Å; W50-H170 HydrophobicContact CZ3-CB 3.61Å; W50-H170 AromaticContact CZ3-CG 3.77Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.39Å; W166-H170 AromaticContact CE3-CE1 3.55Å; W166-H170 AromaticContact CE3-NE2 3.87Å; W166-H170 WeakPolarHBondContact O-CB 3.42Å; W166-H170 PolarHBondContact O-CD2 3.08Å; W166-H170 VanDerWaalsContact O-CG 3.24Å; W166-H170 PolarHBondContact O-N 2.98Å; L167-H170 PolarHBondContact O-N 3.13Å; H170-N173 PolarHBondContact O-N 3.27Å; H170-G174 PolarHBondContact O-N 3.12Å
171L95.9Very high89.9Confident12 Ų1271.1 Ų71.16%0.06335%0.354CS..Hα-helixtrans-65-37.7173-72.3168000112.7H2 V27 L167 R168 K175 L178H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.35Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.4Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.47Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.37Å; L167-L171 PolarHBondContact O-N 3.38Å; R168-L171 PolarHBondContact O-N 3.15Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 PolarHBondContact O-N 2.89Å; L171-L178 HydrophobicContact CD2-CB 4.42Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å
172E94.6Very high89.5Confident121 Ų12173.5 Ų73.557%0.56536%0.36SS*.Hα-helixtrans-69.1-46.1175-17159.4-152.100111R168 R169 G174 K175R168-E172 PolarHBondContact O-N 2.88Å; R169-E172 PolarHBondContact O-N 3.45Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.66Å; E172-K175 WeakPolarHBondContact O-CB 3.31Å; E172-K175 PolarHBondContact O-N 3.26Å
173N93.8Very high89.1Confident36 Ų3673.8 Ų73.819%0.19336%0.36CS..Hα-helixtrans-57.5-43.6176-66.4-3.8000111.8W50 Q53 E54 R169 H170W50-N173 HydrophobicContact CE3-CB 4.28Å; Q53-N173 HydrophobicContact CG-CB 4.49Å; Q53-N173 PolarHBondContact NE2-ND2 2.93Å; Q53-N173 PolarHBondContact NE2-OD1 3.11Å; E54-N173 PolarHBondContact OE1-ND2 3.36Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.27Å; R169-N173 PolarHBondContact O-OD1 3.06Å; H170-N173 PolarHBondContact O-N 3.27Å
174G92.7Very high88.6Confident2 Ų277.9 Ų77.92%0.02138%0.38CS..THydrogen-bonded Turntrans-96.112.7-176.100000114.7H170 E172 E176 T177 L178H170-G174 PolarHBondContact O-N 3.12Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.66Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.71Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 2.87Å; G174-T177 PolarHBondContact O-OG1 2.97Å; G174-L178 PolarHBondContact O-N 2.95Å
175K90.4Very high88Confident105 Ų10582 Ų8246%0.45740%0.4SS..Hα-helixtrans-49-43.6-169.4-178.1170.7-173.4174.10114L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 PolarHBondContact O-N 2.89Å; E172-K175 WeakPolarHBondContact O-CB 3.31Å; E172-K175 PolarHBondContact O-N 3.26Å; K175-T177 PolarHBondContact O-N 3.39Å; K175-Q179 WeakPolarHBondContact O-CB 3.48Å; K175-Q179 PolarHBondContact O-N 2.99Å
176E85.6Confident87.3Confident145 Ų14579.8 Ų79.868%0.67839%0.39SS*.Hα-helixtrans-68.9-17-180-63.2-169.8173.700114.2G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.71Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 3.48Å
177T84.9Confident86.7Confident93 Ų9381.6 Ų81.657%0.57140%0.403SS*.Hα-helixtrans-112.8-38.8-176.755.50000112.8W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 2.87Å; G174-T177 PolarHBondContact O-OG1 2.97Å; K175-T177 PolarHBondContact O-N 3.39Å
178L82.5Confident85.9Confident15 Ų1587.4 Ų87.48%0.07943%0.432CS..Hα-helixtrans-86.4-26.7-174.1-62.1172.8000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.46Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; T30-L178 HydrophobicContact CG2-CD2 4.25Å; W50-L178 HydrophobicContact CD2-CD1 4.43Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.32Å; L171-L178 HydrophobicContact CD2-CB 4.42Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å; G174-L178 PolarHBondContact O-N 2.95Å
179Q76.8Confident85Confident82 Ų8284.6 Ų84.638%0.38343%0.429SS..SBendtrans-106.314.8-175.1-58.4-178.92.100113.5K175 A181K175-Q179 WeakPolarHBondContact O-CB 3.48Å; K175-Q179 PolarHBondContact O-N 2.99Å; Q179-A181 VanDerWaalsContact C-N 3.31Å
180R65.9Low84.1Confident199 Ų19981 Ų8175%0.75143%0.425SS*.  trans-86.11.1175.6-77.1-169.6-176.5165.413.7113.9E176E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 3.48Å
181A50Low83Confident162 Ų16288.4 Ų88.4100%1.33946%0.463SS*.  trans-940179.100000111.7Q179Q179-A181 VanDerWaalsContact C-N 3.31Å

Retrieved 181 of 181 residues in 236.4 ms (Link to these results)

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