A0A023T5F6_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A023T428), UniProt , Accession A0A023T5F6, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.4Very high98.3Very high105 Ų10538.4 Ų38.473%0.73420%0.204SC*.  0154.7041.80000107.2V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.28Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.23Å
2H97.8Very high98.2Very high47 Ų4736.8 Ų36.822%0.21820%0.198CC..EExtended strand (participates in β ladder)trans-137.6161.8178.9-67-75.9000109.8D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.32Å; H2-D28 IonicContact CG-OD2 3.49Å; H2-D28 IonicContact ND1-OD1 3.05Å; H2-D28 IonicContact ND1-OD2 3.98Å; H2-D28 PolarHBondContact ND1-OD2 3.14Å; H2-D101 CarbonylContact O-C 3.42Å; H2-D101 WeakPolarHBondContact O-CA 3.2Å; H2-V102 HydrophobicContact CB-CG2 4.02Å; H2-V102 PolarHBondContact N-O 3.39Å; H2-V102 PolarHBondContact O-N 3.17Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å
3S98.4Very high98.1Very high25 Ų2539.7 Ų39.718%0.17521%0.205CC..EExtended strand (participates in β ladder)trans-136.6151.6177.362.60000111.5V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.54Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; S3-D28 PolarHBondContact N-OD1 3.22Å; S3-D28 PolarHBondContact O-N 3.35Å; S3-C100 CarbonylContact C-O 3.57Å; S3-C100 VanDerWaalsContact CA-O 3.31Å; S3-C100 WeakPolarHBondContact CA-O 3.34Å; S3-D101 VanDerWaalsContact CB-OD1 3.25Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å
4M98.8Very high97.7Very high0 Ų040.9 Ų40.90%022%0.216CC..EExtended strand (participates in β ladder)trans-122.8128166.2-172.7169.561.600108Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.11Å; M4-Y6 HydrophobicContact CG-CE2 4.02Å; M4-Y6 HydrophobicContact SD-CE2 3.94Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; M4-V27 HydrophobicContact CG-CG2 4.39Å; M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.43Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.85Å; M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.22Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.4Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.47Å; M4-L167 HydrophobicContact SD-CB 4.48Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å
5R98.8Very high97.4Very high48 Ų4844.2 Ų44.218%0.18126%0.264CS..EExtended strand (participates in β ladder)trans-133.2134-178.9-61.9-64.3-178.5100.99.1110.9F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 4Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; R5-Y26 PolarHBondContact N-O 3.22Å; R5-Y26 PolarHBondContact O-N 2.63Å; R5-M97 VanDerWaalsContact NH1-CE 3.34Å; R5-M97 PolarHBondContact NH1-SD 3.38Å; R5-Y98 WeakPolarHBondContact CA-O 3.37Å; R5-D101 IonicContact CZ-OD1 3.42Å; R5-D101 IonicContact NE-OD1 3.72Å; R5-D101 PolarHBondContact NE-OD1 2.8Å; R5-D101 IonicContact NH2-OD1 2.73Å; R5-D101 PolarHBondContact NH2-OD1 3.25Å; R5-D101 IonicContact NH2-OD2 3.67Å; R5-D101 PolarHBondContact NH2-OD2 2.83Å; R5-H112 VanDerWaalsContact CZ-CD2 3.47Å; R5-H112 PolarHBondContact NH2-CD2 3.19Å; R5-H112 PolarHBondContact NH2-CE1 2.92Å; R5-H112 VanDerWaalsContact NH2-CE1 3.34Å; R5-H112 PolarHBondContact NH2-NE2 2.81Å
6Y98.9Very high97.2Very high17 Ų1754.6 Ų54.67%0.06730%0.298CS..EExtended strand (participates in β ladder)trans-112.6139.5169-70.7-88.1000109.5M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.11Å; M4-Y6 HydrophobicContact CG-CE2 4.02Å; M4-Y6 HydrophobicContact SD-CE2 3.94Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.49Å; Y6-F32 HydrophobicContact CE1-CZ 4.09Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; Y6-V33 HydrophobicContact CE1-CG2 3.93Å; Y6-M97 WeakPolarHBondContact O-CA 3.5Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.89Å; Y6-Y98 HydrophobicContact CD2-CE2 3.89Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.3Å; Y6-Y98 AromaticContact CG-CZ 3.8Å; Y6-Y98 PolarHBondContact N-O 2.69Å; Y6-Y98 PolarHBondContact O-N 2.85Å
7F98.9Very high96.9Very high81 Ų8154.9 Ų54.936%0.35532%0.316SS..EExtended strand (participates in β ladder)trans-123.7118.5177.4-57.7-97.6000109.1R5 S23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 4Å; F7-S23 WeakPolarHBondContact O-CA 3.39Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 3.1Å; F7-V24 PolarHBondContact O-N 2.92Å; F7-Y26 HydrophobicContact CD2-CD2 4.04Å; F7-Y26 HydrophobicContact CD2-CE2 4.44Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.1Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 3.93Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.49Å; F7-M97 HydrophobicContact CZ-CG 3.86Å
8Y98.8Very high96.8Very high8 Ų856.4 Ų56.43%0.03132%0.32CS..EExtended strand (participates in β ladder)trans-103.7138.2173.5-61.9-10.4000109F21 I22 S23 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.07Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.08Å; Y8-F21 AromaticContact CG-CZ 3.72Å; Y8-F21 HydrophobicContact CG-CZ 3.72Å; Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.01Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.23Å; Y8-Y73 AromaticContact CD2-CE2 3.94Å; Y8-Y73 HydrophobicContact CD2-CE2 3.94Å; Y8-Y73 AromaticContact CD2-CZ 3.86Å; Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.24Å; Y8-R96 PolarHBondContact N-O 2.83Å; Y8-R96 PolarHBondContact O-N 3.31Å; Y8-Y98 HydrophobicContact CD1-CE1 4.43Å; Y8-Y98 HydrophobicContact CD2-CE1 4.24Å; Y8-Y98 AromaticContact CE1-CE1 3.92Å; Y8-Y98 HydrophobicContact CE1-CE1 3.92Å; Y8-Y98 AromaticContact CE2-CE1 3.71Å; Y8-Y98 HydrophobicContact CE2-CE1 3.71Å; Y8-Y98 AromaticContact CZ-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 3.41Å
9T98.9Very high96.8Very high30 Ų3054.6 Ų54.618%0.18431%0.31CS..EExtended strand (participates in β ladder)trans-136.1120.9174.6-62.90000108.8M11 F21 I22 T93 Q95T9-M11 HydrophobicContact CG2-CG 3.98Å; T9-M11 HydrophobicContact CG2-SD 4.35Å; T9-F21 CarbonylContact O-C 3.57Å; T9-F21 WeakPolarHBondContact O-CA 3.17Å; T9-I22 PolarHBondContact N-O 2.95Å; T9-I22 PolarHBondContact O-N 2.73Å; T9-T93 HydrophobicContact CG2-CG2 3.94Å; T9-Q95 HydrophobicContact CG2-CG 4.16Å
10A98.7Very high96.8Very high1 Ų155.7 Ų55.71%0.00831%0.309CS..EExtended strand (participates in β ladder)trans-115.3126.717300000110R20 F21 Y73 L77 T93 L94A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.18Å; A10-F21 HydrophobicContact CB-CD2 4.2Å; A10-Y73 HydrophobicContact CB-CD1 3.61Å; A10-Y73 HydrophobicContact CB-CG 4.03Å; A10-L77 HydrophobicContact CB-CD1 3.84Å; A10-T93 CarbonylContact O-C 3.54Å; A10-T93 WeakPolarHBondContact O-CA 3.35Å; A10-L94 PolarHBondContact N-O 2.82Å; A10-L94 PolarHBondContact O-N 3.43Å
11M98.5Very high96.9Very high60 Ų6053.1 Ų53.130%0.29630%0.295SS..EExtended strand (participates in β ladder)trans-121.5116.6-177.2-60.6172.2-60.600109.7T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CG 3.98Å; T9-M11 HydrophobicContact CG2-SD 4.35Å; M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.47Å; M11-P19 WeakPolarHBondContact O-CB 3.41Å; M11-R20 HydrophobicContact CE-CB 4.12Å; M11-R20 HydrophobicContact CE-CG 4.22Å; M11-R20 PolarHBondContact N-O 2.76Å; M11-R20 PolarHBondContact O-N 2.91Å; M11-I22 HydrophobicContact CE-CD1 4.33Å; M11-H92 WeakPolarHBondContact CA-O 3.26Å; M11-T93 HydrophobicContact CG-CG2 3.98Å
12S97.9Very high97.1Very high19 Ų1949.4 Ų49.413%0.13327%0.267CS..  trans-71.9144.5172.575.20000110.4S91 H92S12-S91 WeakPolarHBondContact O-CB 3.22Å; S12-S91 PolarHBondContact O-OG 3.3Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 3.18Å; S12-H92 PolarHBondContact OG-O 2.95Å
13R96.1Very high97.2Very high75 Ų7547.2 Ų47.228%0.28326%0.257SS..  trans-137.773.9-178.453.6174.3176.2-159.6-11.1111.1G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.06Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 WeakPolarHBondContact CD-O 3.38Å; R13-R16 HydrophobicContact CG-CB 4.16Å; R13-R16 PolarHBondContact NE-O 3.26Å; R13-R16 PolarHBondContact O-N 3.08Å; R13-E18 VanDerWaalsContact CZ-O 3.24Å; R13-E18 PolarHBondContact NE-O 3.46Å; R13-E18 PolarHBondContact NH2-O 3.05Å; R13-D38 IonicContact CZ-OD1 3.6Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 IonicContact NH1-OD1 3.85Å; R13-D38 PolarHBondContact NH1-OD1 3.29Å; R13-D38 IonicContact NH1-OD2 3.83Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.97Å; R13-D38 PolarHBondContact NH2-OD1 3.08Å; R13-D38 IonicContact NH2-OD2 3.58Å
14P93.8Very high97.2Very high56 Ų5647.1 Ų47.136%0.36426%0.255SS..THydrogen-bonded Turntrans-49.4131.6-177.3-26.734.5000112.3R16 E88 G90P14-R16 PolarHBondContact O-N 3.02Å; P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.43Å; P14-G90 WeakPolarHBondContact CG-O 3.34Å
15G93Very high97.2Very high91 Ų9147.1 Ų47.194%0.93826%0.255SS*.THydrogen-bonded Turntrans73.71.6-177.600000115.9R13R13-G15 PolarHBondContact O-N 3.06Å
16R93.3Very high97.2Very high211 Ų21148 Ų4880%0.79626%0.258SS*.SBendtrans-123.824.1-179.8-58.3-174.9-179.2-177.80.2113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 WeakPolarHBondContact CD-O 3.38Å; R13-R16 HydrophobicContact CG-CB 4.16Å; R13-R16 PolarHBondContact NE-O 3.26Å; R13-R16 PolarHBondContact O-N 3.08Å; P14-R16 PolarHBondContact O-N 3.02Å
17G91.9Very high97.2Very high59 Ų5947.1 Ų47.161%0.60826%0.255SS*.SBendtrans93-161.7178.500000114.1
18E94.9Very high97.1Very high83 Ų8345.1 Ų45.139%0.38825%0.248SC..SBendtrans-68.9153.6-176.6-69.1-63166.800112.6R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.24Å; R13-E18 PolarHBondContact NE-O 3.46Å; R13-E18 PolarHBondContact NH2-O 3.05Å; E18-R20 PolarHBondContact O-N 3.13Å; E18-R74 VanDerWaalsContact CD-CZ 3.43Å; E18-R74 IonicContact OE1-CZ 3.71Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 3.98Å; E18-R74 VanDerWaalsContact OE2-CZ 3.28Å; E18-R74 IonicContact OE2-NE 3.81Å; E18-R74 PolarHBondContact OE2-NE 3.42Å; E18-R74 IonicContact OE2-NH1 2.71Å; E18-R74 IonicContact OE2-NH2 3.33Å
19P96.8Very high97Very high21 Ų2152.2 Ų52.214%0.13629%0.287CS..PPolyproline II helixtrans-52.5138.5175.1-26.135.1000112.2M11 R74 L77M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.47Å; M11-P19 WeakPolarHBondContact O-CB 3.41Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.13Å; P19-L77 HydrophobicContact CB-CD1 3.68Å; P19-L77 HydrophobicContact CG-CD1 3.91Å
20R98.3Very high96.9Very high77 Ų7753.5 Ų53.529%0.29130%0.295SS..EExtended strand (participates in β ladder)trans-80.5130.8173-176.8-178.5-176.2179.5-0.9109A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.18Å; M11-R20 HydrophobicContact CE-CB 4.12Å; M11-R20 HydrophobicContact CE-CG 4.22Å; M11-R20 PolarHBondContact N-O 2.76Å; M11-R20 PolarHBondContact O-N 2.91Å; E18-R20 PolarHBondContact O-N 3.13Å; R20-I22 HydrophobicContact CG-CG1 4.33Å; R20-D36 IonicContact CZ-OD1 3.7Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 3.41Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.62Å; R20-D36 IonicContact NH2-OD1 3.65Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 3.27Å; R20-D36 PolarHBondContact NH2-OD2 3.41Å; R20-S37 WeakPolarHBondContact CA-OG 3.48Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.23Å; R20-D38 HydrophobicContact CG-CB 4.33Å; R20-D38 IonicContact NE-OD2 3.53Å
21F98.8Very high96.9Very high2 Ų255.8 Ų55.81%0.00931%0.305CS..EExtended strand (participates in β ladder)trans-113.7130.1175.4179.8-95.6000110.1Y8 T9 A10 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.07Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.08Å; Y8-F21 AromaticContact CG-CZ 3.72Å; Y8-F21 HydrophobicContact CG-CZ 3.72Å; T9-F21 CarbonylContact O-C 3.57Å; T9-F21 WeakPolarHBondContact O-CA 3.17Å; A10-F21 HydrophobicContact CB-CD2 4.2Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 4.23Å; F21-S37 PolarHBondContact N-OG 3.35Å; F21-S37 PolarHBondContact O-N 2.82Å; F21-S37 PolarHBondContact O-OG 3.14Å; F21-N69 HydrophobicContact CE1-CB 4.2Å; F21-N69 HydrophobicContact CE2-CB 4.18Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; F21-Y73 HydrophobicContact CD2-CD1 4.43Å; F21-Y73 HydrophobicContact CD2-CD2 4.34Å; F21-Y73 HydrophobicContact CD2-CG 4.02Å; F21-Y73 HydrophobicContact CE2-CD1 4.19Å; F21-Y73 AromaticContact CE2-CD2 3.77Å; F21-Y73 HydrophobicContact CE2-CD2 3.77Å; F21-Y73 HydrophobicContact CE2-CE1 4.47Å; F21-Y73 HydrophobicContact CE2-CE2 4.1Å; F21-Y73 AromaticContact CE2-CG 3.83Å; F21-Y73 HydrophobicContact CE2-CG 3.83Å
22I98.8Very high96.9Very high27 Ų2752.9 Ų52.914%0.13829%0.291CS..EExtended strand (participates in β ladder)trans-125.4133.2175.3-59.1173.9000107.7Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.01Å; T9-I22 PolarHBondContact N-O 2.95Å; T9-I22 PolarHBondContact O-N 2.73Å; M11-I22 HydrophobicContact CE-CD1 4.33Å; R20-I22 HydrophobicContact CG-CG1 4.33Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å
23S98.8Very high97Very high1 Ų152 Ų521%0.00728%0.284CS..EExtended strand (participates in β ladder)trans-118.7138.11681640000108.8F7 Y8 R34 F35F7-S23 WeakPolarHBondContact O-CA 3.39Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.23Å; S23-R34 CarbonylContact O-C 3.57Å; S23-R34 WeakPolarHBondContact O-CA 3.39Å; S23-F35 PolarHBondContact N-O 2.91Å; S23-F35 PolarHBondContact O-N 3.42Å
24V98.9Very high97.1Very high22 Ų2251.1 Ų51.113%0.13328%0.281CS..EExtended strand (participates in β ladder)trans-135.3139.7169.6-63.50000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.49Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 3.1Å; F7-V24 PolarHBondContact O-N 2.92Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.25Å; V24-V33 WeakPolarHBondContact CA-O 3.33Å; V24-R34 HydrophobicContact CG1-CB 4.45Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.8Very high97.3Very high0 Ų048.6 Ų48.60%026%0.264CS..EExtended strand (participates in β ladder)trans-115.9139.4176.800000111.4R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; G25-Q31 WeakPolarHBondContact O-CA 3.4Å; G25-Q31 WeakPolarHBondContact O-CG 3.31Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 3.34Å; G25-V33 PolarHBondContact N-O 2.78Å; G25-V33 VanDerWaalsContact N-O 3.09Å
26Y98.8Very high97.6Very high66 Ų6645.3 Ų45.326%0.25923%0.225SC..EExtended strand (participates in β ladder)trans-125.3139.8177.8-75.3-100.5000110.7M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; R5-Y26 PolarHBondContact N-O 3.22Å; R5-Y26 PolarHBondContact O-N 2.63Å; F7-Y26 HydrophobicContact CD2-CD2 4.04Å; F7-Y26 HydrophobicContact CD2-CE2 4.44Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.2Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 4.04Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.55Å; Y26-Q31 HydrophobicContact CE1-CG 4.3Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 4Å
27V98.6Very high97.9Very high0 Ų036.5 Ų36.50%020%0.196CC..EExtended strand (participates in β ladder)trans-110.6119.8158.2175.10000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.54Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; M4-V27 HydrophobicContact CG-CG2 4.39Å; V27-D29 PolarHBondContact O-N 3.18Å; V27-T30 PolarHBondContact N-O 3.21Å; V27-T30 PolarHBondContact O-N 3.36Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.89Å; V27-F32 HydrophobicContact CG2-CZ 4.49Å; V27-W50 HydrophobicContact CB-CH2 4.38Å; V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.94Å; V27-L167 HydrophobicContact CG1-CD1 3.64Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; V27-L171 HydrophobicContact CG1-CD2 3.98Å; V27-L171 HydrophobicContact CG1-CG 4.43Å; V27-L178 HydrophobicContact CB-CD1 4.34Å; V27-L178 HydrophobicContact CB-CD2 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.35Å
28D97.1Very high98.1Very high39 Ų3937 Ų3721%0.20919%0.185CC..THydrogen-bonded Turntrans48.2-125-163.9-56.4-40.9000110.1H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.32Å; H2-D28 IonicContact CG-OD2 3.49Å; H2-D28 IonicContact ND1-OD1 3.05Å; H2-D28 IonicContact ND1-OD2 3.98Å; H2-D28 PolarHBondContact ND1-OD2 3.14Å; S3-D28 PolarHBondContact N-OD1 3.22Å; S3-D28 PolarHBondContact O-N 3.35Å
29D96.3Very high98.3Very high157 Ų15735 Ų3584%0.8418%0.183SC*.THydrogen-bonded Turntrans-93.79.1179.4-60.4-52.9000113.3V27V27-D29 PolarHBondContact O-N 3.18Å
30T97.9Very high98.3Very high57 Ų5739.6 Ų39.635%0.3522%0.222SC..EExtended strand (participates in β ladder)trans-103.2114.2-176.6-57.90000111.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.2Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 3.21Å; V27-T30 PolarHBondContact O-N 3.36Å; T30-F32 PolarHBondContact O-N 2.98Å; T30-A48 HydrophobicContact CG2-CB 4.5Å; T30-L178 HydrophobicContact CG2-CD2 4.14Å
31Q98.4Very high98.2Very high48 Ų4839.9 Ų39.922%0.22424%0.236CC..EExtended strand (participates in β ladder)trans-66.4127.6172.1-167.4-179.7-1.300110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.25Å; G25-Q31 WeakPolarHBondContact O-CA 3.4Å; G25-Q31 WeakPolarHBondContact O-CG 3.31Å; Y26-Q31 HydrophobicContact CD1-CB 4.04Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.55Å; Y26-Q31 HydrophobicContact CE1-CG 4.3Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 4Å; Q31-V33 PolarHBondContact NE2-O 2.78Å; Q31-V33 VanDerWaalsContact NE2-O 3.13Å; Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.3Å
32F98.6Very high98.2Very high0 Ų041.5 Ų41.50%025%0.247CC..EExtended strand (participates in β ladder)trans-119.9-22-178.475.7-81.9000114.2M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.09Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 3.34Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.89Å; V27-F32 HydrophobicContact CG2-CZ 4.49Å; T30-F32 PolarHBondContact O-N 2.98Å; F32-R47 PolarHBondContact O-N 2.84Å; F32-A48 HydrophobicContact CB-CB 4.21Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.08Å; F32-W50 HydrophobicContact CD1-CH2 4.15Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.07Å; F32-W50 AromaticContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CH2 3.45Å; F32-W50 VanDerWaalsContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.25Å; F32-I51 HydrophobicContact CD2-CB 4.39Å; F32-I51 HydrophobicContact CD2-CD1 3.88Å; F32-I51 HydrophobicContact CD2-CG1 3.94Å; F32-I51 HydrophobicContact CE2-CD1 4.19Å; F32-I51 VanDerWaalsContact O-CG2 3.23Å; F32-I51 WeakPolarHBondContact O-CG2 3.37Å; F32-Y170 HydrophobicContact CE2-CD2 4.02Å; F32-Y170 AromaticContact CE2-CE2 3.55Å; F32-Y170 HydrophobicContact CE2-CE2 3.55Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.05Å; F32-Y170 AromaticContact CZ-CE2 3.65Å; F32-Y170 HydrophobicContact CZ-CE2 3.65Å
33V98.8Very high98.1Very high0 Ų047.1 Ų47.10%027%0.266CS..EExtended strand (participates in β ladder)trans-141.2156.8175.8-69.90000112.8Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.93Å; V24-V33 WeakPolarHBondContact CA-O 3.33Å; G25-V33 PolarHBondContact N-O 2.78Å; G25-V33 VanDerWaalsContact N-O 3.09Å; Q31-V33 PolarHBondContact NE2-O 2.78Å; Q31-V33 VanDerWaalsContact NE2-O 3.13Å; V33-E44 HydrophobicContact CB-CG 4.15Å; V33-E44 WeakPolarHBondContact CB-OE1 3.32Å; V33-E44 HydrophobicContact CG1-CG 4.31Å; V33-E44 VanDerWaalsContact CG2-OE1 3.29Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.35Å; V33-E45 WeakPolarHBondContact CA-O 3.33Å; V33-I51 HydrophobicContact CG1-CG1 4.22Å; V33-W59 HydrophobicContact CG1-CH2 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å
34R98.8Very high98.1Very high57 Ų5747.5 Ų47.522%0.21527%0.268CS..EExtended strand (participates in β ladder)trans-148.2142.5174.8-179.9177.3175.888.34.7111.1S23 V24 D36 E45 R47S23-R34 CarbonylContact O-C 3.57Å; S23-R34 WeakPolarHBondContact O-CA 3.39Å; V24-R34 HydrophobicContact CG1-CB 4.45Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact CZ-OD2 3.66Å; R34-D36 IonicContact NH2-OD2 2.78Å; R34-D36 PolarHBondContact NH2-OD2 3.32Å; R34-E45 PolarHBondContact N-O 3.19Å; R34-E45 PolarHBondContact O-N 3.36Å; R34-R47 HydrophobicContact CB-CG 3.82Å
35F98.9Very high98.1Very high3 Ų349.5 Ų49.51%0.01328%0.276CS..EExtended strand (participates in β ladder)trans-127.8145.2162.3174.8-82.3000110.5F21 I22 S23 P42 R43 E44 C66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 4.23Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å; S23-F35 PolarHBondContact N-O 2.91Å; S23-F35 PolarHBondContact O-N 3.42Å; F35-P42 HydrophobicContact CE2-CB 3.81Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.38Å; F35-E44 VanDerWaalsContact CB-OE2 3.28Å; F35-E44 WeakPolarHBondContact CB-OE2 3.29Å; F35-C66 HydrophobicContact CB-CB 4.08Å; F35-C66 HydrophobicContact CD1-CB 3.84Å; F35-C66 HydrophobicContact CD2-CB 3.48Å; F35-C66 VanDerWaalsContact CD2-CB 3.48Å; F35-C66 HydrophobicContact CE1-CB 4.1Å; F35-C66 HydrophobicContact CE2-CB 3.78Å; F35-C66 HydrophobicContact CG-CB 3.54Å; F35-C66 HydrophobicContact CZ-CB 4.08Å; F35-K67 HydrophobicContact CE2-CG 4.4Å; F35-K67 HydrophobicContact CZ-CG 4.34Å
36D98.8Very high98.1Very high22 Ų2251.8 Ų51.812%0.11829%0.291CS..EExtended strand (participates in β ladder)trans-139.5118.5176.1-159.1-33.3000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.7Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 3.41Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.62Å; R20-D36 IonicContact NH2-OD1 3.65Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 3.27Å; R20-D36 PolarHBondContact NH2-OD2 3.41Å; R34-D36 IonicContact CZ-OD2 3.66Å; R34-D36 IonicContact NH2-OD2 2.78Å; R34-D36 PolarHBondContact NH2-OD2 3.32Å; D36-D38 PolarHBondContact O-N 3.01Å; D36-D38 PolarHBondContact OD1-N 2.78Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 2.73Å; D36-A39 VanDerWaalsContact O-N 3.16Å
37S98.4Very high98.1Very high26 Ų2654.9 Ų54.918%0.18230%0.302CS..THydrogen-bonded Turntrans-66.4-19.5-178.270.50000113.5R20 F21R20-S37 WeakPolarHBondContact CA-OG 3.48Å; F21-S37 PolarHBondContact N-OG 3.35Å; F21-S37 PolarHBondContact O-N 2.82Å; F21-S37 PolarHBondContact O-OG 3.14Å
38D97.8Very high98Very high68 Ų6855.2 Ų55.236%0.36431%0.305SS..THydrogen-bonded Turntrans-89.4-2.3179.2-81.24.7000112.8R13 R20 D36R13-D38 IonicContact CZ-OD1 3.6Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 IonicContact NH1-OD1 3.85Å; R13-D38 PolarHBondContact NH1-OD1 3.29Å; R13-D38 IonicContact NH1-OD2 3.83Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.97Å; R13-D38 PolarHBondContact NH2-OD1 3.08Å; R13-D38 IonicContact NH2-OD2 3.58Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.23Å; R20-D38 HydrophobicContact CG-CB 4.33Å; R20-D38 IonicContact NE-OD2 3.53Å; D36-D38 PolarHBondContact O-N 3.01Å; D36-D38 PolarHBondContact OD1-N 2.78Å
39A97.6Very high98Very high42 Ų4258.4 Ų58.435%0.34733%0.327SS..SBendtrans-62.8150.617400000111D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 2.73Å; D36-A39 VanDerWaalsContact O-N 3.16Å; A39-S41 PolarHBondContact O-N 2.89Å; A39-P42 WeakPolarHBondContact O-CD 3.5Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.18Å
40A97.1Very high98Very high117 Ų11751.8 Ų51.897%0.96729%0.291SS*.SBendtrans-60.3-30.8178.200000112.8
41S96.8Very high98Very high83 Ų8349 Ų4958%0.5827%0.274SS*.SBendtrans-133.487.6171.4-172.80000108.9A39 R43A39-S41 PolarHBondContact O-N 2.89Å; S41-R43 PolarHBondContact O-N 3.23Å; S41-R43 VanDerWaalsContact O-N 3.15Å
42P97.7Very high97.9Very high37 Ų3752.7 Ų52.724%0.2429%0.291CS..  trans-64.3115.1-175.7-23.735000112.2F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.81Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; A39-P42 WeakPolarHBondContact O-CD 3.5Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.18Å; P42-K67 WeakPolarHBondContact O-CE 3.31Å
43R98.3Very high97.8Very high144 Ų14458.4 Ų58.454%0.54332%0.318SS..  trans-149.2160.617764-177174.6176.9-0.3110.7F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.38Å; S41-R43 PolarHBondContact O-N 3.23Å; S41-R43 VanDerWaalsContact O-N 3.15Å; R43-E45 HydrophobicContact CG-CG 3.88Å; R43-E45 IonicContact NE-OE1 3.12Å; R43-E45 PolarHBondContact NE-OE1 2.91Å; R43-E45 IonicContact NH2-OE1 2.75Å; R43-T63 HydrophobicContact CB-CG2 4.05Å
44E98.5Very high97.7Very high9 Ų959 Ų594%0.04232%0.32CS..  trans-70.6127.8169.7-162.273.1-160.200108.2V33 F35 W59 N62 T63 C66V33-E44 HydrophobicContact CB-CG 4.15Å; V33-E44 WeakPolarHBondContact CB-OE1 3.32Å; V33-E44 HydrophobicContact CG1-CG 4.31Å; V33-E44 VanDerWaalsContact CG2-OE1 3.29Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.35Å; F35-E44 VanDerWaalsContact CB-OE2 3.28Å; F35-E44 WeakPolarHBondContact CB-OE2 3.29Å; E44-W59 HydrophobicContact CB-CE3 4.19Å; E44-W59 HydrophobicContact CB-CZ3 4.46Å; E44-W59 HydrophobicContact CG-CE3 4.31Å; E44-W59 HydrophobicContact CG-CZ3 4.12Å; E44-N62 HydrophobicContact CB-CB 4.11Å; E44-N62 HydrophobicContact CG-CB 4.04Å; E44-T63 PolarHBondContact N-OG1 2.88Å; E44-C66 PolarHBondContact OE2-SG 2.8Å
45E98.4Very high97.7Very high65 Ų6557.7 Ų57.730%0.30433%0.325SS..EExtended strand (participates in β ladder)trans-120.4140.5-175.9-62.7-171.314800111V33 R34 R43V33-E45 WeakPolarHBondContact CA-O 3.33Å; R34-E45 PolarHBondContact N-O 3.19Å; R34-E45 PolarHBondContact O-N 3.36Å; R43-E45 HydrophobicContact CG-CG 3.88Å; R43-E45 IonicContact NE-OE1 3.12Å; R43-E45 PolarHBondContact NE-OE1 2.91Å; R43-E45 IonicContact NH2-OE1 2.75Å
46P98.4Very high97.6Very high48 Ų4861.5 Ų61.531%0.31235%0.35SS..EExtended strand (participates in β ladder)trans-66.3145.2174.528.7-34.5000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.54Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 3.98Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.06Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å
47R98.3Very high97.6Very high131 Ų13167.2 Ų67.249%0.49438%0.376SS..SBendtrans-126.5-0.1173.8-53.8-57.3-107.1-173.7-3.7113.5Q31 F32 R34Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.3Å; F32-R47 PolarHBondContact O-N 2.84Å; R34-R47 HydrophobicContact CB-CG 3.82Å
48A97.1Very high97.6Very high7 Ų766.5 Ų66.56%0.05837%0.369CS..SBendtrans-138.2143.8172.400000110.5T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.5Å; F32-A48 HydrophobicContact CB-CB 4.21Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.08Å; A48-W50 PolarHBondContact O-N 2.9Å; A48-I51 WeakPolarHBondContact O-CG2 3.44Å; A48-I51 PolarHBondContact O-N 2.97Å
49P97.1Very high97.6Very high105 Ų10565.1 Ų65.168%0.68236%0.359SS*.G310 helixtrans-58.9-36-175.7-26.434.7000114I51 E52P49-I51 PolarHBondContact O-N 3.49Å; P49-E52 WeakPolarHBondContact O-CB 3.33Å; P49-E52 PolarHBondContact O-N 2.77Å; P49-E52 VanDerWaalsContact O-N 3.14Å
50W96.7Very high97.7Very high18 Ų1868.5 Ų68.57%0.06837%0.371CS..G310 helixtrans-69.7-14.7-176.255.1-105.6000114.2V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.38Å; V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.94Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.08Å; F32-W50 HydrophobicContact CD1-CH2 4.15Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.07Å; F32-W50 AromaticContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CH2 3.45Å; F32-W50 VanDerWaalsContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.25Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.08Å; A48-W50 PolarHBondContact O-N 2.9Å; W50-Q53 WeakPolarHBondContact O-CG 3.39Å; W50-Y170 HydrophobicContact CH2-CG 4.26Å; W50-Y170 AromaticContact CZ3-CD1 3.89Å; W50-Y170 HydrophobicContact CZ3-CD1 3.89Å; W50-Y170 AromaticContact CZ3-CG 3.8Å; W50-Y170 HydrophobicContact CZ3-CG 3.8Å; W50-N173 HydrophobicContact CE3-CB 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.37Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.27Å; W50-L178 HydrophobicContact CZ2-CG 4.48Å
51I97.8Very high97.7Very high0 Ų068.7 Ų68.70%035%0.347CS..G310 helixtrans-87.4-19.1174.8-164.870.2000111.8F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.39Å; F32-I51 HydrophobicContact CD2-CD1 3.88Å; F32-I51 HydrophobicContact CD2-CG1 3.94Å; F32-I51 HydrophobicContact CE2-CD1 4.19Å; F32-I51 VanDerWaalsContact O-CG2 3.23Å; F32-I51 WeakPolarHBondContact O-CG2 3.37Å; V33-I51 HydrophobicContact CG1-CG1 4.22Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; A48-I51 WeakPolarHBondContact O-CG2 3.44Å; A48-I51 PolarHBondContact O-N 2.97Å; P49-I51 PolarHBondContact O-N 3.49Å; I51-Q53 PolarHBondContact O-N 3.44Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.26Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 3.06Å; I51-Y58 HydrophobicContact CD1-CE1 4.34Å; I51-Y58 HydrophobicContact CG1-CE1 4.37Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 4.09Å; I51-W59 HydrophobicContact CG2-CZ2 4.48Å; I51-W59 WeakPolarHBondContact O-CZ2 3.22Å; I51-Y170 HydrophobicContact CD1-CD1 3.74Å; I51-Y170 HydrophobicContact CD1-CE1 3.38Å
52E96.8Very high97.8Very high125 Ų12565.8 Ų65.858%0.58433%0.325SS*.THydrogen-bonded Turntrans-64.3-20.7-177-63.6-178.9-168.200113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 3.98Å; P49-E52 WeakPolarHBondContact O-CB 3.33Å; P49-E52 PolarHBondContact O-N 2.77Å; P49-E52 VanDerWaalsContact O-N 3.14Å; E52-E54 PolarHBondContact O-N 3.17Å
53Q95.8Very high97.8Very high120 Ų12064.7 Ų64.756%0.56132%0.317SS*.THydrogen-bonded Turntrans-72.1-11.6175.771.3-177.33200114.1W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.39Å; I51-Q53 PolarHBondContact O-N 3.44Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 VanDerWaalsContact NE2-CB 3.34Å; Q53-N173 PolarHBondContact NE2-ND2 3.41Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 2.89Å
54E97.6Very high97.9Very high12 Ų1263.1 Ų63.16%0.05632%0.316CS..SBendtrans-65.9139.1174.5-66.7-63.1163.100111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.26Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 3.06Å; E52-E54 PolarHBondContact O-N 3.17Å; E54-Y58 HydrophobicContact CB-CD1 3.62Å; E54-Y58 HydrophobicContact CB-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CD2 4.45Å; E54-Y58 HydrophobicContact CG-CE1 4.28Å; E54-Y58 HydrophobicContact CG-CG 4.15Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 2.86Å; E54-R169 IonicContact OE1-CZ 3.32Å; E54-R169 IonicContact OE1-NE 3.64Å; E54-R169 PolarHBondContact OE1-NE 2.99Å; E54-R169 IonicContact OE1-NH2 2.73Å; E54-R169 PolarHBondContact OE1-NH2 2.7Å; E54-R169 IonicContact OE2-CZ 3.81Å; E54-R169 IonicContact OE2-NE 3.72Å; E54-R169 PolarHBondContact OE2-NE 3.11Å; E54-R169 IonicContact OE2-NH2 2.91Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å; E54-N173 PolarHBondContact OE1-ND2 3.02Å; E54-N173 VanDerWaalsContact OE1-ND2 3.14Å
55G97.6Very high97.8Very high30 Ų3066.1 Ų66.131%0.30933%0.332SS..  trans-70166.5-176.300000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 3.02Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 3.4Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å
56P97.8Very high97.8Very high83 Ų8363.2 Ų63.254%0.53932%0.319SS..Hα-helixtrans-57.1-33.6-178.923.2-32.5000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 3.29Å; P56-W59 PolarHBondContact O-N 2.88Å; P56-W59 VanDerWaalsContact O-N 3.13Å; P56-D60 WeakPolarHBondContact O-CB 3.3Å; P56-D60 PolarHBondContact O-N 2.99Å
57E98.2Very high97.8Very high142 Ų14265.4 Ų65.466%0.66432%0.324SS*.Hα-helixtrans-63-33.1178.8-59.777.8-171.100112.3G55 R61G55-E57 PolarHBondContact O-N 3.02Å; E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.81Å; E57-R61 VanDerWaalsContact O-N 3.09Å
58Y98.1Very high97.8Very high11 Ų1162.7 Ų62.74%0.04332%0.322CS..Hα-helixtrans-65-49174172.3-92.5000110.4I51 E54 G55 P56 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.34Å; I51-Y58 HydrophobicContact CG1-CE1 4.37Å; E54-Y58 HydrophobicContact CB-CD1 3.62Å; E54-Y58 HydrophobicContact CB-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CD2 4.45Å; E54-Y58 HydrophobicContact CG-CE1 4.28Å; E54-Y58 HydrophobicContact CG-CG 4.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 3.4Å; P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 3.29Å; Y58-R61 PolarHBondContact O-N 3.09Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.28Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.3Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.17Å; Y58-N62 PolarHBondContact O-N 2.99Å; Y58-N62 PolarHBondContact O-ND2 3.13Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.35Å; Y58-W166 AromaticContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CE3 4.3Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.29Å; Y58-Y170 PolarHBondContact OH-OH 3.41Å
59W98.6Very high97.9Very high39 Ų3963.6 Ų63.615%0.14833%0.325CS..Hα-helixtrans-66.2-42.2-177.7-64.2112.2000112.4V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å; E44-W59 HydrophobicContact CB-CE3 4.19Å; E44-W59 HydrophobicContact CB-CZ3 4.46Å; E44-W59 HydrophobicContact CG-CE3 4.31Å; E44-W59 HydrophobicContact CG-CZ3 4.12Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.06Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 4.09Å; I51-W59 HydrophobicContact CG2-CZ2 4.48Å; I51-W59 WeakPolarHBondContact O-CZ2 3.22Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 2.86Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; P56-W59 PolarHBondContact O-N 2.88Å; P56-W59 VanDerWaalsContact O-N 3.13Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.84Å; W59-T63 PolarHBondContact O-OG1 2.74Å
60D98.5Very high98Very high113 Ų11359.3 Ų59.360%0.60430%0.297SS*.Hα-helixtrans-64.5-45.4177.6-74.4-18.4000111.3P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.3Å; P56-D60 PolarHBondContact O-N 2.99Å; D60-T63 PolarHBondContact O-N 3.14Å; D60-Q64 WeakPolarHBondContact O-CB 3.44Å; D60-Q64 PolarHBondContact O-N 3.26Å
61R98.3Very high98Very high120 Ų12062.5 Ų62.545%0.45331%0.313SS..Hα-helixtrans-61.9-49.6178.1-173.5-175.271.5-171.40.9111.8E57 Y58 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.81Å; E57-R61 VanDerWaalsContact O-N 3.09Å; Y58-R61 PolarHBondContact O-N 3.09Å; R61-Q64 PolarHBondContact O-N 3.44Å; R61-I65 HydrophobicContact CG-CD1 4.16Å; R61-I65 WeakPolarHBondContact O-CG1 3.17Å; R61-I65 PolarHBondContact O-N 2.76Å
62N98.4Very high98Very high22 Ų2265.5 Ų65.512%0.11833%0.331CS..Hα-helixtrans-66.9-38.2-179.2-73.5-70000111.7E44 Y58 Q64 I65 C66E44-N62 HydrophobicContact CB-CB 4.11Å; E44-N62 HydrophobicContact CG-CB 4.04Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.28Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.3Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.17Å; Y58-N62 PolarHBondContact O-N 2.99Å; Y58-N62 PolarHBondContact O-ND2 3.13Å; N62-Q64 VanDerWaalsContact C-N 3.31Å; N62-Q64 PolarHBondContact O-N 3.05Å; N62-I65 PolarHBondContact O-N 2.68Å; N62-C66 PolarHBondContact O-N 2.76Å
63T98.7Very high98.1Very high14 Ų1459.8 Ų59.89%0.08630%0.304CS..Hα-helixtrans-57.8-45172.1-66.50000111.5R43 E44 W59 D60 C66 K67R43-T63 HydrophobicContact CB-CG2 4.05Å; E44-T63 PolarHBondContact N-OG1 2.88Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.84Å; W59-T63 PolarHBondContact O-OG1 2.74Å; D60-T63 PolarHBondContact O-N 3.14Å; T63-C66 PolarHBondContact O-N 2.64Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.13Å; T63-K67 PolarHBondContact O-N 2.84Å
64Q98.6Very high98.2Very high111 Ų11156.3 Ų56.352%0.51929%0.286SS..Hα-helixtrans-65.7-39.5178.7-171.657.733.500112D60 R61 N62 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.44Å; D60-Q64 PolarHBondContact O-N 3.26Å; R61-Q64 PolarHBondContact O-N 3.44Å; N62-Q64 VanDerWaalsContact C-N 3.31Å; N62-Q64 PolarHBondContact O-N 3.05Å; Q64-K67 PolarHBondContact O-N 3.38Å; Q64-T68 PolarHBondContact O-N 2.79Å; Q64-T68 PolarHBondContact O-OG1 3.31Å; Q64-T68 VanDerWaalsContact O-OG1 3.12Å
65I98.1Very high98.2Very high72 Ų7261.3 Ų61.337%0.36931%0.309SS..Hα-helixtrans-59.2-47173.8-70.4166000110.6R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.16Å; R61-I65 WeakPolarHBondContact O-CG1 3.17Å; R61-I65 PolarHBondContact O-N 2.76Å; N62-I65 PolarHBondContact O-N 2.68Å; I65-K67 PolarHBondContact O-N 3.32Å; I65-T68 PolarHBondContact O-N 3.02Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.02Å; I65-N69 WeakPolarHBondContact O-CB 3.06Å; I65-N69 PolarHBondContact O-N 3.49Å; I65-N69 PolarHBondContact O-ND2 3.44Å
66C98.5Very high98.2Very high4 Ų461.5 Ų61.53%0.02731%0.306CS..Hα-helixtrans-64.2-37.2177.8-77.10000113F35 E44 N62 T63 N69 T70F35-C66 HydrophobicContact CB-CB 4.08Å; F35-C66 HydrophobicContact CD1-CB 3.84Å; F35-C66 HydrophobicContact CD2-CB 3.48Å; F35-C66 VanDerWaalsContact CD2-CB 3.48Å; F35-C66 HydrophobicContact CE1-CB 4.1Å; F35-C66 HydrophobicContact CE2-CB 3.78Å; F35-C66 HydrophobicContact CG-CB 3.54Å; F35-C66 HydrophobicContact CZ-CB 4.08Å; E44-C66 PolarHBondContact OE2-SG 2.8Å; N62-C66 PolarHBondContact O-N 2.76Å; T63-C66 PolarHBondContact O-N 2.64Å; C66-N69 PolarHBondContact O-N 3.23Å; C66-T70 PolarHBondContact O-N 3.06Å; C66-T70 PolarHBondContact O-OG1 3.02Å
67K98.3Very high98.3Very high95 Ų9558 Ų5841%0.41328%0.283SS..Hα-helixtrans-64.7-43.3173.4-74.6176.7178.5175.80112.2F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.4Å; F35-K67 HydrophobicContact CZ-CG 4.34Å; P42-K67 WeakPolarHBondContact O-CE 3.31Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.13Å; T63-K67 PolarHBondContact O-N 2.84Å; Q64-K67 PolarHBondContact O-N 3.38Å; I65-K67 PolarHBondContact O-N 3.32Å; K67-T70 WeakPolarHBondContact O-CB 3.48Å; K67-T70 PolarHBondContact O-N 3.18Å; K67-Q71 PolarHBondContact O-N 3.32Å
68T98.4Very high98.2Very high74 Ų7457.6 Ų57.645%0.45428%0.275SS..Hα-helixtrans-61.7-48.7174-60.60000110.7Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.79Å; Q64-T68 PolarHBondContact O-OG1 3.31Å; Q64-T68 VanDerWaalsContact O-OG1 3.12Å; I65-T68 PolarHBondContact O-N 3.02Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.83Å; T68-Q71 WeakPolarHBondContact O-CB 3.38Å; T68-Q71 PolarHBondContact O-N 2.99Å; T68-T72 PolarHBondContact O-N 3.48Å; T68-T72 PolarHBondContact O-OG1 2.84Å
69N98.2Very high98.2Very high26 Ų2661 Ų6114%0.13929%0.294CS..Hα-helixtrans-59.7-36.1177.3-79.7-45.8000112.4F21 I65 C66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 4.2Å; F21-N69 HydrophobicContact CE2-CB 4.18Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.02Å; I65-N69 WeakPolarHBondContact O-CB 3.06Å; I65-N69 PolarHBondContact O-N 3.49Å; I65-N69 PolarHBondContact O-ND2 3.44Å; C66-N69 PolarHBondContact O-N 3.23Å; N69-Q71 PolarHBondContact O-N 2.04Å; N69-T72 PolarHBondContact O-N 2.7Å; N69-Y73 HydrophobicContact CB-CD2 4.35Å; N69-Y73 HydrophobicContact CB-CE2 4.5Å; N69-Y73 WeakPolarHBondContact O-CB 3.34Å; N69-Y73 WeakPolarHBondContact O-CD2 3.25Å; N69-Y73 PolarHBondContact O-N 2.94Å
70T98.3Very high98.2Very high15 Ų1559.5 Ų59.59%0.09229%0.289CS..Hα-helixtrans-56.1-39.3174.4-59.90000111.6F21 C66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; C66-T70 PolarHBondContact O-N 3.06Å; C66-T70 PolarHBondContact O-OG1 3.02Å; K67-T70 WeakPolarHBondContact O-CB 3.48Å; K67-T70 PolarHBondContact O-N 3.18Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.83Å; T70-R74 WeakPolarHBondContact O-CB 3.39Å; T70-R74 PolarHBondContact O-N 3.05Å
71Q98.1Very high98.1Very high85 Ų8557.2 Ų57.240%0.39727%0.272SS..Hα-helixtrans-73.8-46.2176.1-54.9-51.4-58.900111.7K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.32Å; T68-Q71 WeakPolarHBondContact O-CB 3.38Å; T68-Q71 PolarHBondContact O-N 2.99Å; N69-Q71 PolarHBondContact O-N 2.04Å; Q71-Y73 VanDerWaalsContact C-N 3.29Å; Q71-Y73 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.86Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; Q71-E75 PolarHBondContact O-N 3.49Å; Q71-E75 VanDerWaalsContact O-N 3.09Å
72T98.1Very high98.1Very high62 Ų6253.5 Ų53.538%0.3827%0.271SS..Hα-helixtrans-57.3-42.1178.3-56.30000112.2T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.48Å; T68-T72 PolarHBondContact O-OG1 2.84Å; N69-T72 PolarHBondContact O-N 2.7Å; T72-E75 PolarHBondContact O-N 3.03Å; T72-S76 WeakPolarHBondContact O-CB 3.38Å; T72-S76 PolarHBondContact O-N 3.02Å; T72-S76 PolarHBondContact O-OG 2.85Å
73Y98.2Very high98Very high6 Ų655.2 Ų55.22%0.02428%0.276CS..Hα-helixtrans-73.1-31.8179.6-85-107.6000112.5Y8 A10 F21 N69 Q71 E75 S76 L77 L94 R96 Y115Y8-Y73 AromaticContact CD2-CE2 3.94Å; Y8-Y73 HydrophobicContact CD2-CE2 3.94Å; Y8-Y73 AromaticContact CD2-CZ 3.86Å; A10-Y73 HydrophobicContact CB-CD1 3.61Å; A10-Y73 HydrophobicContact CB-CG 4.03Å; F21-Y73 HydrophobicContact CD2-CD1 4.43Å; F21-Y73 HydrophobicContact CD2-CD2 4.34Å; F21-Y73 HydrophobicContact CD2-CG 4.02Å; F21-Y73 HydrophobicContact CE2-CD1 4.19Å; F21-Y73 AromaticContact CE2-CD2 3.77Å; F21-Y73 HydrophobicContact CE2-CD2 3.77Å; F21-Y73 HydrophobicContact CE2-CE1 4.47Å; F21-Y73 HydrophobicContact CE2-CE2 4.1Å; F21-Y73 AromaticContact CE2-CG 3.83Å; F21-Y73 HydrophobicContact CE2-CG 3.83Å; N69-Y73 HydrophobicContact CB-CD2 4.35Å; N69-Y73 HydrophobicContact CB-CE2 4.5Å; N69-Y73 WeakPolarHBondContact O-CB 3.34Å; N69-Y73 WeakPolarHBondContact O-CD2 3.25Å; N69-Y73 PolarHBondContact O-N 2.94Å; Q71-Y73 VanDerWaalsContact C-N 3.29Å; Q71-Y73 PolarHBondContact O-N 2.85Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; Y73-S76 PolarHBondContact O-N 2.91Å; Y73-L77 WeakPolarHBondContact O-CB 3.13Å; Y73-L77 VanDerWaalsContact O-CG 3.32Å; Y73-L77 WeakPolarHBondContact O-CG 3.1Å; Y73-L77 PolarHBondContact O-N 2.85Å; Y73-L94 HydrophobicContact CD1-CB 4.46Å; Y73-L94 HydrophobicContact CD1-CD2 3.67Å; Y73-L94 HydrophobicContact CD1-CG 3.96Å; Y73-L94 HydrophobicContact CE1-CD2 3.93Å; Y73-L94 HydrophobicContact CE1-CG 3.96Å; Y73-L94 HydrophobicContact CG-CD2 4.49Å; Y73-R96 HydrophobicContact CE1-CB 4.45Å; Y73-R96 WeakPolarHBondContact OH-CB 3.49Å; Y73-R96 WeakPolarHBondContact OH-CD 3.34Å; Y73-Y115 WeakPolarHBondContact OH-CE1 3.23Å
74R98Very high98Very high46 Ų4657.6 Ų57.617%0.17428%0.284CS..Hα-helixtrans-60.1-46.5171176.6-168.1-60.3168.2-0.6111.1E18 P19 T70 Q71 R78E18-R74 VanDerWaalsContact CD-CZ 3.43Å; E18-R74 IonicContact OE1-CZ 3.71Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 3.98Å; E18-R74 VanDerWaalsContact OE2-CZ 3.28Å; E18-R74 IonicContact OE2-NE 3.81Å; E18-R74 PolarHBondContact OE2-NE 3.42Å; E18-R74 IonicContact OE2-NH1 2.71Å; E18-R74 IonicContact OE2-NH2 3.33Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.13Å; T70-R74 WeakPolarHBondContact O-CB 3.39Å; T70-R74 PolarHBondContact O-N 3.05Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.86Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; R74-R78 WeakPolarHBondContact O-CG 3.42Å; R74-R78 PolarHBondContact O-N 2.87Å
75E97.9Very high97.9Very high117 Ų11759.6 Ų59.655%0.54730%0.298SS..Hα-helixtrans-66.9-41.5176.7-68.7178.9-178.700111.7Q71 T72 Y73 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.49Å; Q71-E75 VanDerWaalsContact O-N 3.09Å; T72-E75 PolarHBondContact O-N 3.03Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.79Å; E75-R78 WeakPolarHBondContact O-CB 3.26Å; E75-R78 PolarHBondContact O-N 2.91Å; E75-R78 VanDerWaalsContact O-N 3.09Å; E75-N79 PolarHBondContact O-N 3.02Å
76S98.1Very high97.9Very high35 Ų3559 Ų5925%0.24529%0.294CS..Hα-helixtrans-59.9-42.7177-59.40000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.38Å; T72-S76 PolarHBondContact O-N 3.02Å; T72-S76 PolarHBondContact O-OG 2.85Å; Y73-S76 PolarHBondContact O-N 2.91Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.4Å; S76-N79 PolarHBondContact O-N 3Å; S76-L80 WeakPolarHBondContact O-CB 3.46Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.37Å; S76-L80 PolarHBondContact O-N 2.63Å
77L98.4Very high97.8Very high9 Ų962.4 Ų62.45%0.04732%0.318CS..Hα-helixtrans-60.4-38.8174.1-77.4167.6000112.4A10 P19 Y73 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.84Å; P19-L77 HydrophobicContact CB-CD1 3.68Å; P19-L77 HydrophobicContact CG-CD1 3.91Å; Y73-L77 WeakPolarHBondContact O-CB 3.13Å; Y73-L77 VanDerWaalsContact O-CG 3.32Å; Y73-L77 WeakPolarHBondContact O-CG 3.1Å; Y73-L77 PolarHBondContact O-N 2.85Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.79Å; L77-R81 WeakPolarHBondContact O-CB 3.28Å; L77-R81 PolarHBondContact O-N 2.89Å; L77-R81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.22Å; L77-Y117 HydrophobicContact CD2-CE2 4.06Å
78R97Very high97.5Very high134 Ų13464.4 Ų64.451%0.50633%0.329SS..Hα-helixtrans-66.5-42.9175.6-68.2174.8-175.4167.20.9111.5R74 E75 S76 G82R74-R78 WeakPolarHBondContact O-CG 3.42Å; R74-R78 PolarHBondContact O-N 2.87Å; E75-R78 WeakPolarHBondContact O-CB 3.26Å; E75-R78 PolarHBondContact O-N 2.91Å; E75-R78 VanDerWaalsContact O-N 3.09Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.4Å; R78-G82 PolarHBondContact O-N 2.72Å
79N97.6Very high97.2Very high82 Ų8265 Ų6544%0.43934%0.342SS..Hα-helixtrans-64.1-48.5178.1-71.3-24.7000111.8E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.02Å; S76-N79 PolarHBondContact O-N 3Å; N79-R81 PolarHBondContact O-N 3.4Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.1Å; N79-G82 PolarHBondContact O-N 3.27Å; N79-G82 VanDerWaalsContact O-N 3.08Å; N79-Y83 WeakPolarHBondContact O-CD1 3.28Å; N79-Y83 PolarHBondContact O-N 3.25Å
80L98.1Very high97Very high7 Ų764.8 Ų64.84%0.03735%0.346CS..Hα-helixtrans-60-46.8179.4-72167.4000111.3S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.46Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.37Å; S76-L80 PolarHBondContact O-N 2.63Å; L80-G82 PolarHBondContact O-N 2.75Å; L80-Y83 PolarHBondContact O-N 3.21Å; L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.23Å; L80-Y84 WeakPolarHBondContact O-CD2 3.35Å; L80-Y84 PolarHBondContact O-N 3.16Å; L80-L94 HydrophobicContact CD1-CB 4.36Å; L80-L94 HydrophobicContact CD1-CD1 3.65Å; L80-L94 HydrophobicContact CD1-CD2 3.82Å; L80-L94 HydrophobicContact CD1-CG 4.15Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4Å; L80-Y117 HydrophobicContact CB-CE2 3.86Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.06Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y117 HydrophobicContact CG-CE2 4.5Å; L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.17Å; L80-Y122 HydrophobicContact CD2-CE1 3.7Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å
81R97.3Very high96.9Very high65 Ų6567.9 Ų67.925%0.24537%0.368CS..Hα-helixtrans-53.2-41.8174.2-173-17465.9170.910.6111.9L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.28Å; L77-R81 PolarHBondContact O-N 2.89Å; L77-R81 VanDerWaalsContact O-N 3.11Å; N79-R81 PolarHBondContact O-N 3.4Å; R81-N85 PolarHBondContact O-N 2.78Å; R81-N85 VanDerWaalsContact O-N 3.14Å; R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 2.89Å; R81-E88 IonicContact CZ-OE1 3.26Å; R81-E88 VanDerWaalsContact NH1-CG 3.32Å; R81-E88 IonicContact NH1-OE1 2.74Å; R81-E88 PolarHBondContact NH1-OE1 3.05Å; R81-E88 IonicContact NH2-OE1 3.44Å; R81-E88 PolarHBondContact NH2-OE1 2.76Å
82G97.4Very high96.9Very high43 Ų4364.6 Ų64.644%0.44335%0.353SS..Hα-helixtrans-65.6-45.2174.700000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.72Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.1Å; N79-G82 PolarHBondContact O-N 3.27Å; N79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 2.75Å; G82-Y84 PolarHBondContact O-N 2.96Å; G82-N85 PolarHBondContact O-N 2.91Å; G82-N85 VanDerWaalsContact O-N 3.1Å
83Y98Very high96.9Very high57 Ų5763.5 Ų63.522%0.22435%0.346CS..Hα-helixtrans-61.5-34179.2-63.3-10.7000112.6N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.28Å; N79-Y83 PolarHBondContact O-N 3.25Å; L80-Y83 PolarHBondContact O-N 3.21Å; Y83-I141 HydrophobicContact CD1-CD1 4.24Å; Y83-I141 HydrophobicContact CD2-CD1 4.5Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.33Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.19Å; Y83-K145 PolarHBondContact OH-NZ 3.49Å
84Y98Very high97Very high65 Ų6563.4 Ų63.426%0.25535%0.346SS..THydrogen-bonded Turntrans-93.14.2177.9-69.2-73.8000114.2L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.23Å; L80-Y84 WeakPolarHBondContact O-CD2 3.35Å; L80-Y84 PolarHBondContact O-N 3.16Å; G82-Y84 PolarHBondContact O-N 2.96Å; Y84-Q86 PolarHBondContact O-N 3.15Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.51Å; Y84-Y117 HydrophobicContact CE2-CD1 3.51Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.36Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.44Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 3.45Å; Y84-D136 PolarHBondContact OH-OD2 3.16Å; Y84-A138 HydrophobicContact CD1-CB 4.13Å; Y84-A138 HydrophobicContact CD2-CB 4.41Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å
85N97.1Very high97Very high152 Ų15264.8 Ų64.881%0.81335%0.354SS*.THydrogen-bonded Turntrans51.738.8-177.4-58-59.7000113.5R81 G82R81-N85 PolarHBondContact O-N 2.78Å; R81-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-N 2.91Å; G82-N85 VanDerWaalsContact O-N 3.1Å
86Q97.3Very high97Very high59 Ų5960.7 Ų60.728%0.27633%0.334SS..  trans-87.1151.5-176.2-71.1167.1-30.800112R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 2.89Å; Y84-Q86 PolarHBondContact O-N 3.15Å; Q86-H92 PolarHBondContact NE2-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-ND1 3.11Å; Q86-Y117 PolarHBondContact OE1-OH 3.13Å
87S95.5Very high97.1Very high77 Ų7760.2 Ų60.254%0.53833%0.328SS..  trans-70.2155.1-179.678.40000113A89 G90S87-A89 PolarHBondContact O-N 3.47Å; S87-G90 PolarHBondContact O-N 3.01Å
88E91.9Very high97.1Very high136 Ų13660.8 Ų60.864%0.63633%0.329SS*.THydrogen-bonded Turntrans-71-19.3176.7-53.2-150.5121.300114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.43Å; R81-E88 IonicContact CZ-OE1 3.26Å; R81-E88 VanDerWaalsContact NH1-CG 3.32Å; R81-E88 IonicContact NH1-OE1 2.74Å; R81-E88 PolarHBondContact NH1-OE1 3.05Å; R81-E88 IonicContact NH2-OE1 3.44Å; R81-E88 PolarHBondContact NH2-OE1 2.76Å; E88-G90 VanDerWaalsContact C-N 3.3Å
89A92.8Very high97.2Very high87 Ų8754.4 Ų54.472%0.71931%0.305SS*.THydrogen-bonded Turntrans-78.5-15.7-179.300000113S87S87-A89 PolarHBondContact O-N 3.47Å
90G93.2Very high97.2Very high22 Ų2250.5 Ų50.523%0.22728%0.284CS..  trans-76134.8179.900000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.34Å; S87-G90 PolarHBondContact O-N 3.01Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 3.05Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å
91S97Very high97.3Very high80 Ų8051.7 Ų51.756%0.55929%0.291SS*.  trans-83.4136.5165.3179.30000109S12S12-S91 WeakPolarHBondContact O-CB 3.22Å; S12-S91 PolarHBondContact O-OG 3.3Å
92H98.3Very high97.3Very high16 Ų1648.7 Ų48.77%0.07428%0.28CS..  trans-135.3149.7-175-64-73.1000110.4M11 S12 L77 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.26Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 3.18Å; S12-H92 PolarHBondContact OG-O 2.95Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; Q86-H92 PolarHBondContact NE2-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-ND1 3.11Å; G90-H92 PolarHBondContact O-CD2 3.05Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.15Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.29Å; H92-D118 WeakPolarHBondContact CA-OD1 3.36Å; H92-D118 IonicContact CE1-OD2 3.88Å; H92-D118 IonicContact CG-OD1 3.28Å; H92-D118 IonicContact CG-OD2 3.08Å; H92-D118 IonicContact ND1-OD1 3.22Å; H92-D118 IonicContact ND1-OD2 3.78Å; H92-D118 PolarHBondContact ND1-OD2 3.28Å
93T98.7Very high97.3Very high38 Ų3846.8 Ų46.823%0.23326%0.26CS..EExtended strand (participates in β ladder)trans-124.4126.6-178-55.70000110.5T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.94Å; A10-T93 CarbonylContact O-C 3.54Å; A10-T93 WeakPolarHBondContact O-CA 3.35Å; M11-T93 HydrophobicContact CG-CG2 3.98Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; T93-Y117 WeakPolarHBondContact O-CA 3.21Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.42Å; T93-D118 PolarHBondContact N-OD1 2.89Å; T93-D118 PolarHBondContact O-N 3.45Å
94L98.8Very high97.1Very high4 Ų450.3 Ų50.32%0.02129%0.29CS..EExtended strand (participates in β ladder)trans-110.9127.1170.317660.8000108.7A10 Y73 L77 L80 Y115 A116 Y117A10-L94 PolarHBondContact N-O 2.82Å; A10-L94 PolarHBondContact O-N 3.43Å; Y73-L94 HydrophobicContact CD1-CB 4.46Å; Y73-L94 HydrophobicContact CD1-CD2 3.67Å; Y73-L94 HydrophobicContact CD1-CG 3.96Å; Y73-L94 HydrophobicContact CE1-CD2 3.93Å; Y73-L94 HydrophobicContact CE1-CG 3.96Å; Y73-L94 HydrophobicContact CG-CD2 4.49Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.22Å; L80-L94 HydrophobicContact CD1-CB 4.36Å; L80-L94 HydrophobicContact CD1-CD1 3.65Å; L80-L94 HydrophobicContact CD1-CD2 3.82Å; L80-L94 HydrophobicContact CD1-CG 4.15Å; L94-Y115 HydrophobicContact CD1-CD1 4.15Å; L94-A116 WeakPolarHBondContact CD1-O 3.35Å; L94-Y117 HydrophobicContact CB-CD2 4.35Å
95Q98.8Very high96.9Very high76 Ų7651.5 Ų51.536%0.35530%0.301SS..EExtended strand (participates in β ladder)trans-121147.4178.5-60.8177.9-79.200110.2Y8 T9 T93 Y115 A116Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.24Å; T9-Q95 HydrophobicContact CG2-CG 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; Q95-Y115 CarbonylContact O-C 3.55Å; Q95-Y115 VanDerWaalsContact O-CA 3.25Å; Q95-Y115 WeakPolarHBondContact O-CA 3.27Å; Q95-A116 HydrophobicContact CB-CB 4.44Å; Q95-A116 PolarHBondContact N-O 2.96Å; Q95-A116 PolarHBondContact O-N 3.27Å
96R98.7Very high96.7Very high30 Ų3045 Ų4511%0.11327%0.269CS..EExtended strand (participates in β ladder)trans-132.9137.3169.1-178.5-167.3-178.1-169.94109.3F7 Y8 Y73 Y98 D113 Q114 Y115F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.1Å; Y8-R96 PolarHBondContact N-O 2.83Å; Y8-R96 PolarHBondContact O-N 3.31Å; Y73-R96 HydrophobicContact CE1-CB 4.45Å; Y73-R96 WeakPolarHBondContact OH-CB 3.49Å; Y73-R96 WeakPolarHBondContact OH-CD 3.34Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; R96-D113 IonicContact CZ-OD1 3.37Å; R96-D113 IonicContact NE-OD1 2.88Å; R96-D113 PolarHBondContact NE-OD1 2.87Å; R96-D113 IonicContact NH2-OD1 2.99Å; R96-D113 PolarHBondContact NH2-OD1 3.2Å; R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.23Å; R96-Q114 WeakPolarHBondContact CA-O 3.48Å; R96-Y115 HydrophobicContact CB-CD1 3.85Å; R96-Y115 HydrophobicContact CB-CE1 3.74Å; R96-Y115 HydrophobicContact CB-CG 4.37Å; R96-Y115 VanDerWaalsContact CD-OH 3.27Å; R96-Y115 WeakPolarHBondContact CD-OH 3.32Å; R96-Y115 HydrophobicContact CG-CD1 4.12Å; R96-Y115 HydrophobicContact CG-CD2 4.2Å; R96-Y115 HydrophobicContact CG-CE1 3.77Å; R96-Y115 HydrophobicContact CG-CE2 3.82Å; R96-Y115 HydrophobicContact CG-CG 4.34Å; R96-Y115 PolarHBondContact NE-OH 2.92Å
97M98.8Very high96.7Very high25 Ų2550.1 Ų50.112%0.12329%0.286CS..EExtended strand (participates in β ladder)trans-119.3128.8164.6-178.4-77.5-64.500108.2R5 Y6 F7 H112 D113 Q114R5-M97 VanDerWaalsContact NH1-CE 3.34Å; R5-M97 PolarHBondContact NH1-SD 3.38Å; Y6-M97 WeakPolarHBondContact O-CA 3.5Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 3.93Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.49Å; F7-M97 HydrophobicContact CZ-CG 3.86Å; M97-H112 HydrophobicContact CE-CB 4Å; M97-H112 HydrophobicContact SD-CB 4.01Å; M97-D113 CarbonylContact O-C 3.58Å; M97-D113 WeakPolarHBondContact O-CA 3.12Å; M97-Q114 HydrophobicContact CE-CB 4.44Å; M97-Q114 HydrophobicContact CE-CG 4.24Å; M97-Q114 PolarHBondContact N-O 2.82Å; M97-Q114 PolarHBondContact O-N 2.83Å
98Y98.8Very high96.8Very high21 Ų2148.8 Ų48.88%0.08227%0.273CS..EExtended strand (participates in β ladder)trans-145.3158.2174.374.2-83.2000111.3R5 Y6 Y8 R96 H112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.37Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.89Å; Y6-Y98 HydrophobicContact CD2-CE2 3.89Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.3Å; Y6-Y98 AromaticContact CG-CZ 3.8Å; Y6-Y98 PolarHBondContact N-O 2.69Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y8-Y98 HydrophobicContact CD1-CE1 4.43Å; Y8-Y98 HydrophobicContact CD2-CE1 4.24Å; Y8-Y98 AromaticContact CE1-CE1 3.92Å; Y8-Y98 HydrophobicContact CE1-CE1 3.92Å; Y8-Y98 AromaticContact CE2-CE1 3.71Å; Y8-Y98 HydrophobicContact CE2-CE1 3.71Å; Y8-Y98 AromaticContact CZ-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 3.41Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; Y98-H112 CarbonylContact C-O 3.58Å; Y98-H112 WeakPolarHBondContact CA-O 3.43Å; Y98-H112 WeakPolarHBondContact CB-O 3.45Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.19Å; Y98-Y158 AromaticContact CD2-CE1 3.89Å; Y98-Y158 HydrophobicContact CD2-CE1 3.89Å; Y98-Y158 AromaticContact CE2-CE1 3.78Å; Y98-Y158 HydrophobicContact CE2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å
99G98.8Very high97.1Very high0 Ų047.8 Ų47.80%027%0.271CS..EExtended strand (participates in β ladder)trans155-172.3-17900000113.7M4 H112 L159M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.43Å; G99-H112 PolarHBondContact N-O 2.73Å; G99-H112 PolarHBondContact O-N 2.84Å; G99-L159 WeakPolarHBondContact O-CD2 3.25Å
100C98.8Very high97.3Very high0 Ų048.1 Ų48.10%025%0.254CS..EExtended strand (participates in β ladder)trans-134.7147-173.952.20000111.4S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.57Å; S3-C100 VanDerWaalsContact CA-O 3.31Å; S3-C100 WeakPolarHBondContact CA-O 3.34Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.85Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.46Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.23Å; C100-C163 PolarHBondContact N-SG 3.16Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 PolarHBondContact SG-O 3.12Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.44Å
101D98.6Very high97.6Very high33 Ų3347.3 Ų47.318%0.17625%0.246CC..EExtended strand (participates in β ladder)trans-108.9136.9170.4-50.6-31.5000108.7H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.42Å; H2-D101 WeakPolarHBondContact O-CA 3.2Å; S3-D101 VanDerWaalsContact CB-OD1 3.25Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å; R5-D101 IonicContact CZ-OD1 3.42Å; R5-D101 IonicContact NE-OD1 3.72Å; R5-D101 PolarHBondContact NE-OD1 2.8Å; R5-D101 IonicContact NH2-OD1 2.73Å; R5-D101 PolarHBondContact NH2-OD1 3.25Å; R5-D101 IonicContact NH2-OD2 3.67Å; R5-D101 PolarHBondContact NH2-OD2 2.83Å; D101-L109 PolarHBondContact O-N 3.17Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.24Å; D101-R110 PolarHBondContact O-N 2.83Å; D101-H112 IonicContact OD1-CD2 2.72Å; D101-H112 IonicContact OD1-NE2 3.62Å; D101-H112 IonicContact OD2-CD2 3.72Å; D101-H112 IonicContact OD2-CE1 3.65Å; D101-H112 IonicContact OD2-NE2 2.91Å; D101-H112 PolarHBondContact OD2-NE2 2.82Å
102V98.4Very high97.7Very high2 Ų244.3 Ų44.31%0.01222%0.223CC..EExtended strand (participates in β ladder)trans-123145.7179.8-59.90000112.7S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.28Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.23Å; H2-V102 HydrophobicContact CB-CG2 4.02Å; H2-V102 PolarHBondContact N-O 3.39Å; H2-V102 PolarHBondContact O-N 3.17Å; V102-R107 CarbonylContact C-O 3.57Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.05Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.26Å
103G97Very high97.7Very high3 Ų343.6 Ų43.63%0.03122%0.22CC..  trans-75.3173.7177.600000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 3.4Å; G103-G106 WeakPolarHBondContact O-CA 3.18Å; G103-G106 PolarHBondContact O-N 2.83Å; G103-R107 PolarHBondContact N-O 3.46Å
104P94.4Very high97.7Very high130 Ų13045.6 Ų45.684%0.84423%0.226SC*.THydrogen-bonded Turntrans-59-25.9173-22.533.9000113.7G106P104-G106 PolarHBondContact O-N 2.87Å
105D93.8Very high97.7Very high90 Ų9047 Ų4748%0.48123%0.232SC..THydrogen-bonded Turntrans-81.53.8173.769.6-16.6000113G103 R107G103-D105 PolarHBondContact O-N 3.4Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 WeakPolarHBondContact OD1-CB 3.28Å; D105-R107 PolarHBondContact OD1-N 3.15Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.44Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-CZ 2.76Å; D105-R107 IonicContact OD2-NE 3.65Å; D105-R107 IonicContact OD2-NH1 2.64Å; D105-R107 PolarHBondContact OD2-NH1 2.84Å
106G92.8Very high97.7Very high15 Ų1544.2 Ų44.216%0.15522%0.222CC..SBendtrans72.92.8-178.700000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.18Å; G103-G106 PolarHBondContact O-N 2.83Å; P104-G106 PolarHBondContact O-N 2.87Å; G106-V164 WeakPolarHBondContact O-CG1 3.34Å; G106-R168 VanDerWaalsContact C-NH2 3.29Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.82Å; G106-R168 PolarHBondContact O-NH2 3.22Å
107R96.4Very high97.7Very high168 Ų16843.3 Ų43.363%0.63422%0.218SC*.  trans-78.4151.8179-66.3-170.9176.7109.7-6.4111.4V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.57Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.05Å; G103-R107 PolarHBondContact N-O 3.46Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 WeakPolarHBondContact OD1-CB 3.28Å; D105-R107 PolarHBondContact OD1-N 3.15Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.44Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-CZ 2.76Å; D105-R107 IonicContact OD2-NE 3.65Å; D105-R107 IonicContact OD2-NH1 2.64Å; D105-R107 PolarHBondContact OD2-NH1 2.84Å; R107-L109 PolarHBondContact O-N 3.43Å
108L98.2Very high97.7Very high49 Ų4945.2 Ų45.226%0.25723%0.229SC..EExtended strand (participates in β ladder)trans-58.3126.6174-175.870.4000109.9C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.09Å; L108-L129 HydrophobicContact CD2-CD1 4.17Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.72Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å
109L97.9Very high97.6Very high115 Ų11547.1 Ų47.160%0.60226%0.255SS*.EExtended strand (participates in β ladder)trans-96.1-43.6168.1-67.2177.7000110.9D101 R107D101-L109 PolarHBondContact O-N 3.17Å; R107-L109 PolarHBondContact O-N 3.43Å
110R97.9Very high97.6Very high93 Ų9354.9 Ų54.935%0.35129%0.288SS..EExtended strand (participates in β ladder)trans-156.2136.5-176.4-172.5172179.1129.45.8111.6C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.46Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.24Å; D101-R110 PolarHBondContact O-N 2.83Å; L108-R110 WeakPolarHBondContact CD1-O 3.09Å; R110-H112 WeakPolarHBondContact CD-CE1 3.27Å; R110-H112 PolarHBondContact NE-CE1 3.38Å; R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 2.69Å; R110-E127 IonicContact NH1-OE1 3.68Å; R110-E127 PolarHBondContact NH1-OE1 3.31Å; R110-E127 IonicContact NH1-OE2 4Å; R110-E127 VanDerWaalsContact NH2-CD 3.33Å; R110-E127 IonicContact NH2-OE1 2.73Å; R110-E127 PolarHBondContact NH2-OE1 3.18Å
111G98.5Very high97.6Very high6 Ų661.1 Ų61.16%0.06232%0.322CS..EExtended strand (participates in β ladder)trans-99.2150.3166.500000111.1
112H98.6Very high97.6Very high17 Ų1759.9 Ų59.98%0.07932%0.315CS..EExtended strand (participates in β ladder)trans-133.2137.9-179.7-57.3-95.2000110R5 M97 Y98 G99 D101 R110R5-H112 VanDerWaalsContact CZ-CD2 3.47Å; R5-H112 PolarHBondContact NH2-CD2 3.19Å; R5-H112 PolarHBondContact NH2-CE1 2.92Å; R5-H112 VanDerWaalsContact NH2-CE1 3.34Å; R5-H112 PolarHBondContact NH2-NE2 2.81Å; M97-H112 HydrophobicContact CE-CB 4Å; M97-H112 HydrophobicContact SD-CB 4.01Å; Y98-H112 CarbonylContact C-O 3.58Å; Y98-H112 WeakPolarHBondContact CA-O 3.43Å; Y98-H112 WeakPolarHBondContact CB-O 3.45Å; G99-H112 PolarHBondContact N-O 2.73Å; G99-H112 PolarHBondContact O-N 2.84Å; D101-H112 IonicContact OD1-CD2 2.72Å; D101-H112 IonicContact OD1-NE2 3.62Å; D101-H112 IonicContact OD2-CD2 3.72Å; D101-H112 IonicContact OD2-CE1 3.65Å; D101-H112 IonicContact OD2-NE2 2.91Å; D101-H112 PolarHBondContact OD2-NE2 2.82Å; R110-H112 WeakPolarHBondContact CD-CE1 3.27Å; R110-H112 PolarHBondContact NE-CE1 3.38Å
113D98.8Very high97.6Very high1 Ų160 Ų601%0.00532%0.315CS..EExtended strand (participates in β ladder)trans-154.5111.9165.7-173.870000108.5R96 M97 Y98 Y115 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.37Å; R96-D113 IonicContact NE-OD1 2.88Å; R96-D113 PolarHBondContact NE-OD1 2.87Å; R96-D113 IonicContact NH2-OD1 2.99Å; R96-D113 PolarHBondContact NH2-OD1 3.2Å; M97-D113 CarbonylContact O-C 3.58Å; M97-D113 WeakPolarHBondContact O-CA 3.12Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.19Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.21Å; D113-A124 WeakPolarHBondContact O-CA 3.46Å; D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.11Å; D113-L125 PolarHBondContact O-N 3.23Å; D113-L155 HydrophobicContact CB-CD1 4.42Å
114Q98.7Very high97.7Very high79 Ų7961 Ų6137%0.36932%0.323SS..EExtended strand (participates in β ladder)trans-140.5137.9-171.9-59.5-179.5-11.600110.2R96 M97 A124R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.23Å; R96-Q114 WeakPolarHBondContact CA-O 3.48Å; M97-Q114 HydrophobicContact CE-CB 4.44Å; M97-Q114 HydrophobicContact CE-CG 4.24Å; M97-Q114 PolarHBondContact N-O 2.82Å; M97-Q114 PolarHBondContact O-N 2.83Å; Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.89Å
115Y98.8Very high97.9Very high35 Ų3555.4 Ų55.414%0.13729%0.286CS..EExtended strand (participates in β ladder)trans-118.8142.4177.6-70-103.9000111Y73 L94 Q95 R96 D113 Y122 I123 W146Y73-Y115 WeakPolarHBondContact OH-CE1 3.23Å; L94-Y115 HydrophobicContact CD1-CD1 4.15Å; Q95-Y115 CarbonylContact O-C 3.55Å; Q95-Y115 VanDerWaalsContact O-CA 3.25Å; Q95-Y115 WeakPolarHBondContact O-CA 3.27Å; R96-Y115 HydrophobicContact CB-CD1 3.85Å; R96-Y115 HydrophobicContact CB-CE1 3.74Å; R96-Y115 HydrophobicContact CB-CG 4.37Å; R96-Y115 VanDerWaalsContact CD-OH 3.27Å; R96-Y115 WeakPolarHBondContact CD-OH 3.32Å; R96-Y115 HydrophobicContact CG-CD1 4.12Å; R96-Y115 HydrophobicContact CG-CD2 4.2Å; R96-Y115 HydrophobicContact CG-CE1 3.77Å; R96-Y115 HydrophobicContact CG-CE2 3.82Å; R96-Y115 HydrophobicContact CG-CG 4.34Å; R96-Y115 PolarHBondContact NE-OH 2.92Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.21Å; Y115-Y122 WeakPolarHBondContact O-CB 3.36Å; Y115-Y122 PolarHBondContact O-N 2.94Å; Y115-I123 HydrophobicContact CD2-CG2 4.1Å; Y115-I123 HydrophobicContact CG-CG2 4.34Å; Y115-I123 PolarHBondContact N-O 3.46Å; Y115-I123 PolarHBondContact O-N 3.28Å; Y115-W146 AromaticContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CZ3 4.28Å; Y115-W146 HydrophobicContact CE1-CH2 4.48Å; Y115-W146 AromaticContact CE2-CH2 3.41Å; Y115-W146 HydrophobicContact CE2-CH2 3.41Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.41Å; Y115-W146 HydrophobicContact CE2-CZ2 4.46Å; Y115-W146 HydrophobicContact CE2-CZ3 4.01Å; Y115-W146 AromaticContact CZ-CH2 3.75Å
116A98.9Very high98.2Very high17 Ų1753.1 Ų53.114%0.1427%0.274CS..EExtended strand (participates in β ladder)trans-128.2142.9172.300000110.5L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.35Å; Q95-A116 HydrophobicContact CB-CB 4.44Å; Q95-A116 PolarHBondContact N-O 2.96Å; Q95-A116 PolarHBondContact O-N 3.27Å; A116-K120 CarbonylContact C-O 3.5Å; A116-K120 WeakPolarHBondContact CA-O 3.41Å; A116-K120 VanDerWaalsContact CB-O 3.3Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.8Very high98.4Very high11 Ų1158.9 Ų58.94%0.04330%0.297CS..EExtended strand (participates in β ladder)trans-124.3126.9176.4-172.8-122.6000110.1L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.06Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4Å; L80-Y117 HydrophobicContact CB-CE2 3.86Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.06Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y117 HydrophobicContact CG-CE2 4.5Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.51Å; Y84-Y117 HydrophobicContact CE2-CD1 3.51Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Q86-Y117 PolarHBondContact OE1-OH 3.13Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.15Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.29Å; T93-Y117 WeakPolarHBondContact O-CA 3.21Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.42Å; L94-Y117 HydrophobicContact CB-CD2 4.35Å; Y117-G119 PolarHBondContact O-N 3.34Å; Y117-K120 PolarHBondContact N-O 3.33Å; Y117-K120 PolarHBondContact O-N 3.44Å
118D98.3Very high98.5Very high65 Ų6554.7 Ų54.735%0.34829%0.287SS..THydrogen-bonded Turntrans49.639.5-174.1-65.3-22.8000113.2H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.36Å; H92-D118 IonicContact CE1-OD2 3.88Å; H92-D118 IonicContact CG-OD1 3.28Å; H92-D118 IonicContact CG-OD2 3.08Å; H92-D118 IonicContact ND1-OD1 3.22Å; H92-D118 IonicContact ND1-OD2 3.78Å; H92-D118 PolarHBondContact ND1-OD2 3.28Å; T93-D118 PolarHBondContact N-OD1 2.89Å; T93-D118 PolarHBondContact O-N 3.45Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.82Å
119G97.7Very high98.5Very high60 Ų6052.8 Ų52.862%0.61928%0.277SS*.THydrogen-bonded Turntrans77.58.8177.400000115.2Y117Y117-G119 PolarHBondContact O-N 3.34Å
120K98.6Very high98.5Very high163 Ų16350.7 Ų50.771%0.70927%0.272SS*.EExtended strand (participates in β ladder)trans-114.9147.6176-63.2-179.4-179.4178.30110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.5Å; A116-K120 WeakPolarHBondContact CA-O 3.41Å; A116-K120 VanDerWaalsContact CB-O 3.3Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 3.33Å; Y117-K120 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.82Å; K120-Y122 PolarHBondContact O-N 2.87Å
121D98.8Very high98.5Very high132 Ų13248 Ų4871%0.70627%0.268SS*.EExtended strand (participates in β ladder)trans-54136.6174.5-65.3-13.5000110.6A135D121-A135 HydrophobicContact CB-CB 4.22Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å
122Y98.8Very high98.5Very high7 Ų748.2 Ų48.23%0.02727%0.267CS..EExtended strand (participates in β ladder)trans-115.5-66.4178.9-179-113.9000110.4L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.17Å; L80-Y122 HydrophobicContact CD2-CE1 3.7Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.36Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.44Å; Y115-Y122 WeakPolarHBondContact O-CB 3.36Å; Y115-Y122 PolarHBondContact O-N 2.94Å; K120-Y122 PolarHBondContact O-N 2.87Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 3.16Å; Y122-A138 HydrophobicContact CE2-CB 4.5Å; Y122-A138 PolarHBondContact OH-O 2.8Å; Y122-A138 VanDerWaalsContact OH-O 3.11Å; Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.47Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.23Å; Y122-T142 PolarHBondContact OH-OG1 3.08Å
123I98.8Very high98.5Very high4 Ų451.2 Ų51.22%0.02129%0.286CS..EExtended strand (participates in β ladder)trans-148.4143.1178-165172.1000110.3Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.1Å; Y115-I123 HydrophobicContact CG-CG2 4.34Å; Y115-I123 PolarHBondContact N-O 3.46Å; Y115-I123 PolarHBondContact O-N 3.28Å; I123-W132 HydrophobicContact CD1-CB 4.2Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; I123-T133 WeakPolarHBondContact CA-O 3.23Å; I123-T142 HydrophobicContact CD1-CG2 4.27Å; I123-Q143 HydrophobicContact CD1-CB 3.82Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.29Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å
124A98.8Very high98.5Very high24 Ų2452.2 Ų52.220%0.19830%0.295CS..EExtended strand (participates in β ladder)trans-135.2139.1-179.700000111.6D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.46Å; Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.89Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.19Å; A124-T133 PolarHBondContact N-O 3.47Å; A124-T133 PolarHBondContact O-N 3.22Å
125L98.8Very high98.5Very high12 Ų1251.2 Ų51.26%0.06330%0.3CS..EExtended strand (participates in β ladder)trans-71.2130.6168.3-175.267.9000109D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.11Å; D113-L125 PolarHBondContact O-N 3.23Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.2Å; L125-W132 HydrophobicContact CB-CZ3 3.7Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.08Å; L125-W132 HydrophobicContact CD1-CZ2 3.99Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-A152 HydrophobicContact CD1-CB 4Å; L125-L155 HydrophobicContact CD2-CB 4.31Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å
126N98.7Very high98.5Very high42 Ų4252.1 Ų52.123%0.22531%0.307CS..  trans-75.6163.6179.4-67-28.4000111.4D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.91Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.99Å; N126-S131 WeakPolarHBondContact CB-O 3.48Å; N126-S131 WeakPolarHBondContact CB-OG 3.35Å; N126-S131 PolarHBondContact N-O 2.95Å; N126-S131 PolarHBondContact ND2-OG 3.45Å; N126-W132 PolarHBondContact ND2-N 3.47Å; N126-T133 PolarHBondContact ND2-OG1 2.82Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-OG1 2.64Å
127E97.8Very high98.4Very high137 Ų13756.5 Ų56.564%0.6433%0.332SS*.THydrogen-bonded Turntrans-60.4-23.3-178.2-68.6-180-160.800113.8R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 2.69Å; R110-E127 IonicContact NH1-OE1 3.68Å; R110-E127 PolarHBondContact NH1-OE1 3.31Å; R110-E127 IonicContact NH1-OE2 4Å; R110-E127 VanDerWaalsContact NH2-CD 3.33Å; R110-E127 IonicContact NH2-OE1 2.73Å; R110-E127 PolarHBondContact NH2-OE1 3.18Å; E127-L129 PolarHBondContact O-N 3.4Å
128D97.9Very high98.4Very high79 Ų7956.2 Ų56.242%0.42233%0.332SS..THydrogen-bonded Turntrans-71.5-7.417566.224.9000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 2.91Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-N 2.96Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.42Å; D128-S130 PolarHBondContact OD1-N 2.72Å; D128-S130 PolarHBondContact OD1-OG 2.96Å; D128-S130 PolarHBondContact OD2-OG 3.31Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.25Å; D128-S131 PolarHBondContact OD1-OG 3.09Å; D128-S131 PolarHBondContact OD2-OG 2.64Å
129L98.3Very high98.4Very high10 Ų1053.1 Ų53.15%0.05232%0.315CS..SBendtrans53.329.9-177-51.7-177.8000113.6L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.17Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; N126-L129 PolarHBondContact O-N 2.99Å; E127-L129 PolarHBondContact O-N 3.4Å; L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.26Å; L129-L159 HydrophobicContact CD2-CD1 4Å; L129-E160 HydrophobicContact CD1-CG 4.25Å
130S97.9Very high98.5Very high71 Ų7153.9 Ų53.950%0.49730%0.303SS..SBendtrans-140.6-22.5-175.168.20000113.7D128D128-S130 PolarHBondContact O-N 2.96Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.42Å; D128-S130 PolarHBondContact OD1-N 2.72Å; D128-S130 PolarHBondContact OD1-OG 2.96Å; D128-S130 PolarHBondContact OD2-OG 3.31Å
131S98.2Very high98.5Very high37 Ų3749.1 Ų49.126%0.25928%0.284SS..  trans-123.6164.2-179.170.10000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.48Å; N126-S131 WeakPolarHBondContact CB-OG 3.35Å; N126-S131 PolarHBondContact N-O 2.95Å; N126-S131 PolarHBondContact ND2-OG 3.45Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.25Å; D128-S131 PolarHBondContact OD1-OG 3.09Å; D128-S131 PolarHBondContact OD2-OG 2.64Å
132W98.8Very high98.5Very high10 Ų1043.6 Ų43.64%0.03826%0.256CS..EExtended strand (participates in β ladder)trans-121.8146.7-175.1-60.994.2000111.6I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.2Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.19Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.2Å; L125-W132 HydrophobicContact CB-CZ3 3.7Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.08Å; L125-W132 HydrophobicContact CD1-CZ2 3.99Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; N126-W132 PolarHBondContact ND2-N 3.47Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 2.83Å; W132-W146 AromaticContact CD2-CE3 3.97Å; W132-W146 HydrophobicContact CD2-CE3 3.97Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.44Å; W132-W146 AromaticContact CH2-CE3 3.31Å; W132-W146 HydrophobicContact CH2-CE3 3.31Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.04Å; W132-W146 AromaticContact CZ3-CE3 3.54Å; W132-W146 HydrophobicContact CZ3-CE3 3.54Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; W132-E151 HydrophobicContact CZ2-CB 4.27Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.78Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å
133T98.8Very high98.4Very high79 Ų7945.1 Ų45.149%0.48526%0.263SS..EExtended strand (participates in β ladder)trans-109.5116166.6-66.40000109.2I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.23Å; A124-T133 PolarHBondContact N-O 3.47Å; A124-T133 PolarHBondContact O-N 3.22Å; N126-T133 PolarHBondContact ND2-OG1 2.82Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-OG1 2.64Å
134A98.8Very high98.4Very high23 Ų2352.6 Ų52.619%0.1929%0.291CS..EExtended strand (participates in β ladder)trans-94132.7174.300000110.7A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.71Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.39Å
135A98.6Very high98.4Very high58 Ų5856.8 Ų56.848%0.47931%0.305SS..SBendtrans-76.8-30.4-176.600000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.22Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 3.16Å
136D98.4Very high98.4Very high53 Ų5358.8 Ų58.828%0.28331%0.311SS..SBendtrans-149.9-176.6-178.766.426.9000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 3.45Å; Y84-D136 PolarHBondContact OH-OD2 3.16Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.62Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 2.97Å; D136-A138 PolarHBondContact OD1-N 2.92Å; D136-A139 PolarHBondContact O-N 2.94Å; D136-A139 PolarHBondContact OD1-N 2.78Å; D136-Q140 WeakPolarHBondContact O-CG 3.39Å; D136-Q140 PolarHBondContact O-N 2.84Å
137T98.2Very high98.4Very high109 Ų10961.2 Ų61.267%0.66932%0.321SS*.Hα-helixtrans-66.3-28.3-179.151.90000113.4
138A98.1Very high98.4Very high5 Ų558.8 Ų58.84%0.04133%0.325CS..Hα-helixtrans-73.9-37.6175.100000110.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.13Å; Y84-A138 HydrophobicContact CD2-CB 4.41Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å; Y122-A138 HydrophobicContact CE2-CB 4.5Å; Y122-A138 PolarHBondContact OH-O 2.8Å; Y122-A138 VanDerWaalsContact OH-O 3.11Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.62Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 2.97Å; D136-A138 PolarHBondContact OD1-N 2.92Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 2.94Å
139A98.6Very high98.4Very high0 Ų057.4 Ų57.40%033%0.325CS..Hα-helixtrans-65.2-33.9172.500000112.9Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.47Å; A134-A139 HydrophobicContact CB-CB 3.71Å; D136-A139 PolarHBondContact O-N 2.94Å; D136-A139 PolarHBondContact OD1-N 2.78Å; A139-I141 PolarHBondContact O-N 2.87Å; A139-T142 PolarHBondContact O-N 3.16Å; A139-Q143 PolarHBondContact O-N 2.89Å
140Q98.8Very high98.4Very high76 Ų7664.4 Ų64.436%0.35535%0.35SS..Hα-helixtrans-60.9-27174.4-72.5174.57.400113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.39Å; D136-Q140 PolarHBondContact O-N 2.84Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; Q140-R144 WeakPolarHBondContact O-CG 3.17Å; Q140-R144 PolarHBondContact O-N 3.39Å; Q140-R144 VanDerWaalsContact O-N 3.15Å
141I98.4Very high98.4Very high63 Ų6364 Ų6432%0.32334%0.341SS..Hα-helixtrans-64.8-45.6173.8-59.3171.4000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.24Å; Y83-I141 HydrophobicContact CD2-CD1 4.5Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.33Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.19Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 2.94Å; A139-I141 PolarHBondContact O-N 2.87Å; I141-K145 WeakPolarHBondContact O-CG 3.28Å; I141-K145 PolarHBondContact O-N 2.99Å
142T98.4Very high98.4Very high17 Ų1762.6 Ų62.610%0.10433%0.331CS..Hα-helixtrans-67.2-44.2177.4-65.20000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.23Å; Y122-T142 PolarHBondContact OH-OG1 3.08Å; I123-T142 HydrophobicContact CD1-CG2 4.27Å; A139-T142 PolarHBondContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 3.46Å; T142-K145 WeakPolarHBondContact O-CB 3.36Å; T142-K145 PolarHBondContact O-N 2.88Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.77Å; T142-W146 HydrophobicContact CG2-CE3 4.23Å; T142-W146 HydrophobicContact CG2-CG 4.2Å; T142-W146 HydrophobicContact CG2-CH2 4.25Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.45Å; T142-W146 PolarHBondContact O-N 3.05Å
143Q98.8Very high98.4Very high39 Ų3967.2 Ų67.218%0.18235%0.353CS..Hα-helixtrans-51-53.6176.2176.2172.81600112I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.82Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 2.83Å; A134-Q143 HydrophobicContact CB-CB 4.39Å; A139-Q143 PolarHBondContact O-N 2.89Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.86Å; Q143-W146 PolarHBondContact O-N 3.23Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.35Å; Q143-E147 PolarHBondContact NE2-OE1 2.87Å; Q143-E147 WeakPolarHBondContact O-CB 3.38Å; Q143-E147 WeakPolarHBondContact O-CG 3.28Å; Q143-E147 PolarHBondContact O-N 3.47Å
144R98.7Very high98.3Very high160 Ų16069.4 Ų69.460%0.60436%0.358SS*.Hα-helixtrans-60.9-36.4-178.9-68.8172.4-167.1157.27.8112.7Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.17Å; Q140-R144 PolarHBondContact O-N 3.39Å; Q140-R144 VanDerWaalsContact O-N 3.15Å; T142-R144 PolarHBondContact O-N 3.46Å; R144-A148 WeakPolarHBondContact O-CB 3.44Å; R144-A148 PolarHBondContact O-N 3.06Å
145K98.1Very high98.3Very high112 Ų11269.8 Ų69.849%0.48736%0.356SS..Hα-helixtrans-67-45.2176.4-72.2177.3176-175.40111.4Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.49Å; I141-K145 WeakPolarHBondContact O-CG 3.28Å; I141-K145 PolarHBondContact O-N 2.99Å; T142-K145 WeakPolarHBondContact O-CB 3.36Å; T142-K145 PolarHBondContact O-N 2.88Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.86Å; K145-A148 PolarHBondContact O-N 3.24Å; K145-A149 WeakPolarHBondContact O-CB 3.32Å; K145-A149 PolarHBondContact O-N 3.4Å
146W98.4Very high98.3Very high54 Ų5472.1 Ų72.121%0.20535%0.353CS..Hα-helixtrans-69.1-36.3-179.5-74.13.8000112.7Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CZ3 4.28Å; Y115-W146 HydrophobicContact CE1-CH2 4.48Å; Y115-W146 AromaticContact CE2-CH2 3.41Å; Y115-W146 HydrophobicContact CE2-CH2 3.41Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.41Å; Y115-W146 HydrophobicContact CE2-CZ2 4.46Å; Y115-W146 HydrophobicContact CE2-CZ3 4.01Å; Y115-W146 AromaticContact CZ-CH2 3.75Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.29Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å; W132-W146 AromaticContact CD2-CE3 3.97Å; W132-W146 HydrophobicContact CD2-CE3 3.97Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.44Å; W132-W146 AromaticContact CH2-CE3 3.31Å; W132-W146 HydrophobicContact CH2-CE3 3.31Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.04Å; W132-W146 AromaticContact CZ3-CE3 3.54Å; W132-W146 HydrophobicContact CZ3-CE3 3.54Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; T142-W146 HydrophobicContact CG2-CD2 3.77Å; T142-W146 HydrophobicContact CG2-CE3 4.23Å; T142-W146 HydrophobicContact CG2-CG 4.2Å; T142-W146 HydrophobicContact CG2-CH2 4.25Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.45Å; T142-W146 PolarHBondContact O-N 3.05Å; Q143-W146 PolarHBondContact O-N 3.23Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.34Å; W146-R150 PolarHBondContact O-N 3.34Å; W146-E151 HydrophobicContact CB-CB 3.97Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CG-CB 4.15Å; W146-E151 HydrophobicContact CG-CG 3.81Å; W146-E151 PolarHBondContact O-N 2.89Å
147E98.6Very high98.3Very high93 Ų9372.6 Ų72.644%0.43537%0.365SS..Hα-helixtrans-63.8-46.5171.5-72.9169.3174.100111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.35Å; Q143-E147 PolarHBondContact NE2-OE1 2.87Å; Q143-E147 WeakPolarHBondContact O-CB 3.38Å; Q143-E147 WeakPolarHBondContact O-CG 3.28Å; Q143-E147 PolarHBondContact O-N 3.47Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.48Å; E147-R150 PolarHBondContact O-N 3.11Å; E147-R150 VanDerWaalsContact O-N 3.14Å
148A98.4Very high98.3Very high87 Ų8770.1 Ų70.172%0.71934%0.343SS*.Hα-helixtrans-62.7-34.9176.800000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.44Å; R144-A148 PolarHBondContact O-N 3.06Å; K145-A148 PolarHBondContact O-N 3.24Å
149A98.1Very high98.3Very high50 Ų5070 Ų7041%0.41334%0.342SS..THydrogen-bonded Turntrans-87.1-2.1177.500000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.32Å; K145-A149 PolarHBondContact O-N 3.4Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.34Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.48Å; A149-E151 VanDerWaalsContact C-N 3.26Å; A149-E151 HydrophobicContact CB-CG 4.06Å; A149-E151 PolarHBondContact O-N 3.1Å
150R97.9Very high98.3Very high157 Ų15774.2 Ų74.259%0.59236%0.362SS*.THydrogen-bonded Turntrans54.738.2-177.7-60.5172.3171.8-133.38.2113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.34Å; E147-R150 PolarHBondContact O-N 3.11Å; E147-R150 VanDerWaalsContact O-N 3.14Å; R150-A152 PolarHBondContact O-N 3.34Å; R150-E153 HydrophobicContact CB-CG 4.16Å; R150-E153 VanDerWaalsContact CD-OE1 3.32Å; R150-E153 WeakPolarHBondContact CD-OE1 3.39Å; R150-E153 IonicContact CZ-OE1 2.97Å; R150-E153 IonicContact NE-OE1 2.76Å; R150-E153 IonicContact NH1-OE1 3.77Å; R150-E153 PolarHBondContact NH1-OE1 2.89Å; R150-E153 IonicContact NH1-OE2 2.68Å; R150-E153 WeakPolarHBondContact O-CB 3.44Å; R150-E153 PolarHBondContact O-N 3.09Å
151E98Very high98.3Very high62 Ų6271.6 Ų71.629%0.2936%0.355SS..Hα-helixtrans-59.8-33-177.9-66.7-68.7176.200112.7W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.27Å; W146-E151 HydrophobicContact CB-CB 3.97Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CG-CB 4.15Å; W146-E151 HydrophobicContact CG-CG 3.81Å; W146-E151 PolarHBondContact O-N 2.89Å; A149-E151 VanDerWaalsContact C-N 3.26Å; A149-E151 HydrophobicContact CB-CG 4.06Å; A149-E151 PolarHBondContact O-N 3.1Å; E151-E153 VanDerWaalsContact C-N 3.26Å; E151-E153 PolarHBondContact O-N 3.28Å; E151-Q154 PolarHBondContact O-N 3.41Å; E151-L155 PolarHBondContact O-N 2.77Å
152A98.4Very high98.3Very high7 Ų772.8 Ų72.86%0.05836%0.361CS..Hα-helixtrans-60.5-34.6176.900000112.4L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 4Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; R150-A152 PolarHBondContact O-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.22Å; A152-L155 PolarHBondContact O-N 3.38Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 2.85Å
153E98.1Very high98.3Very high108 Ų10872 Ų7251%0.50536%0.356SS..Hα-helixtrans-64.7-41.1178-62.6179.5-162.800111.3R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.16Å; R150-E153 VanDerWaalsContact CD-OE1 3.32Å; R150-E153 WeakPolarHBondContact CD-OE1 3.39Å; R150-E153 IonicContact CZ-OE1 2.97Å; R150-E153 IonicContact NE-OE1 2.76Å; R150-E153 IonicContact NH1-OE1 3.77Å; R150-E153 PolarHBondContact NH1-OE1 2.89Å; R150-E153 IonicContact NH1-OE2 2.68Å; R150-E153 WeakPolarHBondContact O-CB 3.44Å; R150-E153 PolarHBondContact O-N 3.09Å; E151-E153 VanDerWaalsContact C-N 3.26Å; E151-E153 PolarHBondContact O-N 3.28Å; E153-A157 PolarHBondContact O-N 3.15Å
154Q97.1Very high98.3Very high125 Ų12570.5 Ų70.558%0.58435%0.35SS*.Hα-helixtrans-68.5-44.2178.3-61.1-176.739.800111.6E151 A152 A157 Y158E151-Q154 PolarHBondContact O-N 3.41Å; A152-Q154 PolarHBondContact O-N 3.22Å; Q154-A157 PolarHBondContact O-N 3.27Å; Q154-Y158 PolarHBondContact O-N 3.27Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å
155L98Very high98.3Very high30 Ų3068.6 Ų68.616%0.15735%0.348CS..Hα-helixtrans-64.6-42.3177.5-71.7170.9000111.5D113 L125 W132 E151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.42Å; L125-L155 HydrophobicContact CD2-CB 4.31Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.78Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å; E151-L155 PolarHBondContact O-N 2.77Å; A152-L155 PolarHBondContact O-N 3.38Å; L155-A157 PolarHBondContact O-N 2.89Å; L155-Y158 PolarHBondContact O-N 3.4Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.03Å
156R98.4Very high98.3Very high107 Ų10765.4 Ų65.440%0.40433%0.333SS..Hα-helixtrans-57.5-48174.2-179.2179.1174.5168.18.7111.5L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.26Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 2.85Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.32Å; R156-L159 PolarHBondContact O-N 3.25Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.1Å; R156-E160 IonicContact CZ-OE1 3.77Å; R156-E160 IonicContact CZ-OE2 2.84Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 2.77Å; R156-E160 PolarHBondContact NE-OE1 3.45Å; R156-E160 IonicContact NE-OE2 3.44Å; R156-E160 PolarHBondContact NE-OE2 3.09Å; R156-E160 VanDerWaalsContact NE-OE2 3.08Å; R156-E160 IonicContact NH2-OE1 3.94Å; R156-E160 PolarHBondContact NH2-OE1 3.12Å; R156-E160 IonicContact NH2-OE2 3.48Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 3Å
157A98.5Very high98.3Very high64 Ų6462.9 Ų62.953%0.52932%0.323SS..Hα-helixtrans-58.9-39.7178.200000112.4E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.15Å; Q154-A157 PolarHBondContact O-N 3.27Å; L155-A157 PolarHBondContact O-N 2.89Å; A157-G161 PolarHBondContact O-N 2.93Å; A157-G161 VanDerWaalsContact O-N 3.12Å
158Y98.3Very high98.2Very high57 Ų5764.3 Ų64.322%0.22433%0.325CS..Iπ-helixtrans-65.8-47.8173.3170-98.1000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.89Å; Y98-Y158 HydrophobicContact CD2-CE1 3.89Å; Y98-Y158 AromaticContact CE2-CE1 3.78Å; Y98-Y158 HydrophobicContact CE2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å; Q154-Y158 PolarHBondContact O-N 3.27Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å; L155-Y158 PolarHBondContact O-N 3.4Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.32Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.77Å; Y158-L162 HydrophobicContact CD2-CB 3.83Å; Y158-L162 HydrophobicContact CD2-CD1 4.32Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.22Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 WeakPolarHBondContact O-CB 3.42Å; Y158-C163 PolarHBondContact O-N 3.39Å
159L98.6Very high98.1Very high2 Ų265.9 Ų65.91%0.0131%0.312CS..Iπ-helixtrans-68.6-38.3-174.6-70.6169.5000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.25Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å; L129-L159 HydrophobicContact CD2-CD1 4Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.03Å; R156-L159 PolarHBondContact O-N 3.25Å; R156-L159 VanDerWaalsContact O-N 3.16Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å
160E98.3Very high98.1Very high89 Ų8963.6 Ų63.642%0.41629%0.293SS..Iπ-helixtrans-79.4-26.1177-69.2179.216000113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.72Å; L129-E160 HydrophobicContact CD1-CG 4.25Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.1Å; R156-E160 IonicContact CZ-OE1 3.77Å; R156-E160 IonicContact CZ-OE2 2.84Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 2.77Å; R156-E160 PolarHBondContact NE-OE1 3.45Å; R156-E160 IonicContact NE-OE2 3.44Å; R156-E160 PolarHBondContact NE-OE2 3.09Å; R156-E160 VanDerWaalsContact NE-OE2 3.08Å; R156-E160 IonicContact NH2-OE1 3.94Å; R156-E160 PolarHBondContact NH2-OE1 3.12Å; R156-E160 IonicContact NH2-OE2 3.48Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 3Å
161G98.3Very high98Very high21 Ų2156.7 Ų56.722%0.21627%0.268CS..Iπ-helixtrans-107.4-95.3-17800000112.9A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.93Å; A157-G161 VanDerWaalsContact O-N 3.12Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.77Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.05Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.22Å; G161-E165 PolarHBondContact O-N 3.15Å
162L98.1Very high97.9Very high87 Ų8759.5 Ų59.546%0.45528%0.281SS..Iπ-helixtrans-54.6-38.5-169.3-70.8176.2000113.5Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.83Å; Y158-L162 HydrophobicContact CD2-CD1 4.32Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.22Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; L162-V164 PolarHBondContact O-N 3.26Å; L162-E165 PolarHBondContact O-N 2.89Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 3.27Å
163C98.6Very high97.8Very high0 Ų061 Ų610%029%0.288CS..Hα-helixtrans-60-47.8178.2-171.10000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.22Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.23Å; C100-C163 PolarHBondContact N-SG 3.16Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 PolarHBondContact SG-O 3.12Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.44Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 WeakPolarHBondContact O-CB 3.42Å; Y158-C163 PolarHBondContact O-N 3.39Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.05Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.34Å; C163-L167 PolarHBondContact O-N 3.05Å
164V98.6Very high97.6Very high8 Ų856 Ų565%0.04827%0.265CS..Hα-helixtrans-66.2-42.5178.9175.70000111V102 G106 L108 L159 G161 L162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; G106-V164 WeakPolarHBondContact O-CG1 3.34Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å; G161-V164 PolarHBondContact O-N 3.22Å; L162-V164 PolarHBondContact O-N 3.26Å; V164-L167 PolarHBondContact O-N 2.89Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.37Å; V164-R168 PolarHBondContact O-N 3.16Å
165E98.4Very high97.4Very high120 Ų12055.1 Ų55.156%0.56126%0.259SS*.Hα-helixtrans-61.5-48178.3-70.1176.2-178.300112.1G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.15Å; L162-E165 PolarHBondContact O-N 2.89Å; E165-R168 PolarHBondContact O-N 2.87Å; E165-R169 PolarHBondContact O-N 3.14Å
166W98.3Very high97Very high46 Ų4661 Ų6117%0.17429%0.286CS..Hα-helixtrans-66.6-42.1178.3-81.3108.7000112.1M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.4Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.35Å; Y58-W166 AromaticContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CE3 4.3Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 3.27Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.1Å; W166-R169 PolarHBondContact O-N 3.24Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CE3-CD1 4.38Å; W166-Y170 AromaticContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE1 3.44Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 PolarHBondContact O-N 3.12Å
167L98.4Very high96.5Very high0 Ų059.9 Ų59.90%029%0.291CS..Hα-helixtrans-58.5-44.9175.7175.652.4000111.3H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.47Å; M4-L167 HydrophobicContact SD-CB 4.48Å; V27-L167 HydrophobicContact CG1-CD1 3.64Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.26Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.34Å; C163-L167 PolarHBondContact O-N 3.05Å; V164-L167 PolarHBondContact O-N 2.89Å; L167-R169 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 3.28Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 2.92Å
168R97.1Very high96Very high123 Ų12357.8 Ų57.846%0.46427%0.271SS..Hα-helixtrans-60.8-43.2175.7-72174.5-175.5177.32.2112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.29Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.82Å; G106-R168 PolarHBondContact O-NH2 3.22Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.37Å; V164-R168 PolarHBondContact O-N 3.16Å; E165-R168 PolarHBondContact O-N 2.87Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.1Å; R168-L171 PolarHBondContact O-N 2.96Å; R168-E172 PolarHBondContact O-N 3.31Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R97.3Very high95.3Very high121 Ų12158.9 Ų58.946%0.45728%0.278SS..Hα-helixtrans-60.9-45.6176.2178.8176.8172.9107.7-4.2111.5E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.32Å; E54-R169 IonicContact OE1-NE 3.64Å; E54-R169 PolarHBondContact OE1-NE 2.99Å; E54-R169 IonicContact OE1-NH2 2.73Å; E54-R169 PolarHBondContact OE1-NH2 2.7Å; E54-R169 IonicContact OE2-CZ 3.81Å; E54-R169 IonicContact OE2-NE 3.72Å; E54-R169 PolarHBondContact OE2-NE 3.11Å; E54-R169 IonicContact OE2-NH2 2.91Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å; E165-R169 PolarHBondContact O-N 3.14Å; W166-R169 PolarHBondContact O-N 3.24Å; L167-R169 PolarHBondContact O-N 3.31Å; R169-E172 PolarHBondContact O-N 3.06Å; R169-N173 WeakPolarHBondContact O-CB 3.44Å; R169-N173 PolarHBondContact O-N 3.33Å; R169-N173 PolarHBondContact O-OD1 3.2Å
170Y97.4Very high94.2Very high1 Ų168 Ų680%0.00431%0.312CS..Hα-helixtrans-66.8-37.3179.4-61.6-27.1000112.8M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; F32-Y170 HydrophobicContact CE2-CD2 4.02Å; F32-Y170 AromaticContact CE2-CE2 3.55Å; F32-Y170 HydrophobicContact CE2-CE2 3.55Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.05Å; F32-Y170 AromaticContact CZ-CE2 3.65Å; F32-Y170 HydrophobicContact CZ-CE2 3.65Å; W50-Y170 HydrophobicContact CH2-CG 4.26Å; W50-Y170 AromaticContact CZ3-CD1 3.89Å; W50-Y170 HydrophobicContact CZ3-CD1 3.89Å; W50-Y170 AromaticContact CZ3-CG 3.8Å; W50-Y170 HydrophobicContact CZ3-CG 3.8Å; I51-Y170 HydrophobicContact CD1-CD1 3.74Å; I51-Y170 HydrophobicContact CD1-CE1 3.38Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.29Å; Y58-Y170 PolarHBondContact OH-OH 3.41Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CE3-CD1 4.38Å; W166-Y170 AromaticContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE1 3.44Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 PolarHBondContact O-N 3.12Å; L167-Y170 PolarHBondContact O-N 3.28Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.22Å; Y170-N173 PolarHBondContact O-N 2.92Å; Y170-G174 PolarHBondContact O-N 3.2Å
171L96.8Very high92.1Very high12 Ų1272 Ų726%0.06336%0.36CS..Hα-helixtrans-64-35.3174-73.4169000112.7H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å; V27-L171 HydrophobicContact CG1-CD2 3.98Å; V27-L171 HydrophobicContact CG1-CG 4.43Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 2.92Å; R168-L171 PolarHBondContact O-N 2.96Å; L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.36Å; L171-K175 PolarHBondContact O-N 3.2Å; L171-L178 HydrophobicContact CD2-CB 4.29Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; L171-Q179 PolarHBondContact O-NE2 2.97Å
172E95.6Very high91.7Very high122 Ų12274.5 Ų74.557%0.5737%0.368SS*.Hα-helixtrans-72.4-47.6174.5-171.359.5-153.600111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.31Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.06Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.22Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 2.71Å
173N94.9Very high91.4Very high39 Ų3973.8 Ų73.821%0.20936%0.363CS..Hα-helixtrans-57.7-43.2177.4-65.3-4000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.38Å; Q53-N173 VanDerWaalsContact NE2-CB 3.34Å; Q53-N173 PolarHBondContact NE2-ND2 3.41Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 2.89Å; E54-N173 PolarHBondContact OE1-ND2 3.02Å; E54-N173 VanDerWaalsContact OE1-ND2 3.14Å; R169-N173 WeakPolarHBondContact O-CB 3.44Å; R169-N173 PolarHBondContact O-N 3.33Å; R169-N173 PolarHBondContact O-OD1 3.2Å; Y170-N173 PolarHBondContact O-N 2.92Å
174G94.4Very high91Very high2 Ų277.9 Ų77.92%0.02138%0.383CS..THydrogen-bonded Turntrans-9813.6-176.200000114.2Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.2Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.08Å; G174-E176 PolarHBondContact O-N 3.06Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 WeakPolarHBondContact O-CA 3.33Å; G174-T177 PolarHBondContact O-N 3.36Å; G174-T177 PolarHBondContact O-OG1 3.37Å; G174-L178 PolarHBondContact O-N 3.36Å
175K92.8Very high90.6Very high106 Ų10682.1 Ų82.146%0.46140%0.403SS..Hα-helixtrans-50.5-41.2-170.6-176.5175.8-176.4173.90113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.36Å; L171-K175 PolarHBondContact O-N 3.2Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 2.71Å; K175-T177 PolarHBondContact O-N 2.94Å; K175-Q179 HydrophobicContact CG-CB 4.48Å; K175-Q179 WeakPolarHBondContact O-CB 3.32Å; K175-Q179 PolarHBondContact O-N 3.14Å
176E89.1Confident90.1Very high154 Ų15479.7 Ų79.772%0.7239%0.393SS*.Hα-helixtrans-66-16.6178.9-65.3-170173.400113.9G174 R180G174-E176 PolarHBondContact O-N 3.06Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 VanDerWaalsContact O-CD 3.28Å; E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.23Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 VanDerWaalsContact O-CZ 3.31Å; E176-R180 PolarHBondContact O-NE 3.39Å; E176-R180 PolarHBondContact O-NH2 2.94Å
177T88.3Confident89.5Confident84 Ų8481.9 Ų81.952%0.51541%0.408SS..Hα-helixtrans-114.9-42.2-178.355.10000112.5G174 K175G174-T177 WeakPolarHBondContact O-CA 3.33Å; G174-T177 PolarHBondContact O-N 3.36Å; G174-T177 PolarHBondContact O-OG1 3.37Å; K175-T177 PolarHBondContact O-N 2.94Å
178L87.7Confident88.9Confident19 Ų1987.8 Ų87.810%0.09944%0.437CS..Hα-helixtrans-83.2-22.4-174-61.8172.5000113.3V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.34Å; V27-L178 HydrophobicContact CB-CD2 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.35Å; T30-L178 HydrophobicContact CG2-CD2 4.14Å; W50-L178 HydrophobicContact CH2-CD1 4.37Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.27Å; W50-L178 HydrophobicContact CZ2-CG 4.48Å; L171-L178 HydrophobicContact CD2-CB 4.29Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; G174-L178 PolarHBondContact O-N 3.36Å
179Q84Confident88.3Confident81 Ų8185.1 Ų85.138%0.37944%0.435SS..THydrogen-bonded Turntrans-115.120.9-177.1-57.6-179.227.600112.7L171 K175 A181L171-Q179 PolarHBondContact O-NE2 2.97Å; K175-Q179 HydrophobicContact CG-CB 4.48Å; K175-Q179 WeakPolarHBondContact O-CB 3.32Å; K175-Q179 PolarHBondContact O-N 3.14Å; Q179-A181 PolarHBondContact O-N 2.83Å
180R75.6Confident87.5Confident192 Ų19282.1 Ų82.173%0.72543%0.433SS*.  trans-72.7119.3168.9-73.9-171.1-179177.49.3108.8E176E176-R180 VanDerWaalsContact O-CD 3.28Å; E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.23Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 VanDerWaalsContact O-CZ 3.31Å; E176-R180 PolarHBondContact O-NE 3.39Å; E176-R180 PolarHBondContact O-NH2 2.94Å
181A53.4Low86.6Confident173 Ų17389.5 Ų89.5100%1.4347%0.472SS*.  trans-70.40170.200000111.4Q179Q179-A181 PolarHBondContact O-N 2.83Å

Retrieved 181 of 181 residues in 302.2 ms (Link to these results)

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