A0A060VCP7_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCP7, 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
1S92.9Very high97.9Very high102 Ų10236.5 Ų36.571%0.71319%0.191SC*.  0151.8042.10000107.2V102S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.48Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.16Å
2H97.1Very high97.9Very high47 Ų4735.1 Ų35.122%0.21819%0.186CC..EExtended strand (participates in β ladder)trans-136.7165.3-179.5-66.4-75.7000110.2D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.83Å; H2-D28 IonicContact CG-OD2 3.15Å; H2-D28 IonicContact ND1-OD1 3.04Å; H2-D28 IonicContact ND1-OD2 3.38Å; H2-D28 PolarHBondContact ND1-OD2 2.85Å; H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.04Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 3.19Å; H2-V102 VanDerWaalsContact N-O 3.08Å; H2-V102 PolarHBondContact O-N 2.96Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.43Å; H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å
3S98.3Very high97.6Very high12 Ų1237.5 Ų37.58%0.08419%0.191CC..EExtended strand (participates in β ladder)trans-144.4150.5-17661.40000112.2R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.29Å; S3-V27 CarbonylContact O-C 3.49Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; S3-D28 PolarHBondContact N-OD1 3.06Å; S3-D28 PolarHBondContact O-N 3.49Å; S3-D28 PolarHBondContact OG-OD1 3.25Å; S3-C100 CarbonylContact C-O 3.54Å; S3-C100 WeakPolarHBondContact CA-O 3.32Å; S3-D101 WeakPolarHBondContact CB-OD1 3.48Å
4R98.4Very high97Very high6 Ų638.4 Ų38.42%0.02320%0.201CC..EExtended strand (participates in β ladder)trans-127.8123.2170.7179.1172.9171.3-111.315108.6Y6 Y26 G99 C100 Y158 L167R4-Y6 HydrophobicContact CG-CE2 4.42Å; R4-Y6 PolarHBondContact NH2-OH 3.09Å; R4-Y26 WeakPolarHBondContact CA-O 3.48Å; R4-G99 CarbonylContact O-C 3.58Å; R4-G99 WeakPolarHBondContact O-CA 3.42Å; R4-C100 PolarHBondContact N-O 3.35Å; R4-C100 PolarHBondContact O-N 3.42Å; R4-Y158 PolarHBondContact NH1-OH 3.5Å; R4-L167 HydrophobicContact CB-CB 4.02Å; R4-L167 HydrophobicContact CB-CD1 4.01Å; R4-L167 HydrophobicContact CB-CD2 4.16Å; R4-L167 HydrophobicContact CB-CG 4.28Å
5R98.6Very high96.4Very high62 Ų6241.8 Ų41.823%0.23425%0.249CC..EExtended strand (participates in β ladder)trans-130.3137.3-179.8-64.6-175.9177.275.112.8111.2S3 F7 G25 Y26 M97 F98 D101S3-R5 PolarHBondContact OG-NH1 3.29Å; R5-F7 HydrophobicContact CB-CE2 3.76Å; R5-F7 HydrophobicContact CB-CZ 4.19Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3Å; R5-Y26 PolarHBondContact N-O 2.81Å; R5-Y26 PolarHBondContact O-N 3.41Å; R5-M97 HydrophobicContact CG-SD 4.39Å; R5-F98 WeakPolarHBondContact CA-O 3.35Å; R5-D101 IonicContact CZ-OD1 3.81Å; R5-D101 IonicContact NH1-OD1 3.49Å; R5-D101 IonicContact NH2-OD1 3.96Å; R5-D101 PolarHBondContact NH2-OD1 2.91Å; R5-D101 IonicContact NH2-OD2 2.85Å; R5-D101 PolarHBondContact NH2-OD2 2.82Å
6Y98.8Very high95.9Very high3 Ų352.8 Ų52.81%0.01229%0.285CS..EExtended strand (participates in β ladder)trans-109.4146.6162.5-73.1-92.6000110.6R4 Y8 V24 F32 V33 M97 F98R4-Y6 HydrophobicContact CG-CE2 4.42Å; R4-Y6 PolarHBondContact NH2-OH 3.09Å; Y6-Y8 AromaticContact CD1-CE1 3.96Å; Y6-Y8 HydrophobicContact CD1-CE1 3.96Å; Y6-Y8 HydrophobicContact CG-CE1 4.18Å; Y6-V24 CarbonylContact C-O 3.49Å; Y6-V24 VanDerWaalsContact CA-O 3.25Å; Y6-V24 WeakPolarHBondContact CA-O 3.47Å; Y6-V24 WeakPolarHBondContact CD1-O 3.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.34Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; Y6-V33 HydrophobicContact CE1-CG2 3.82Å; Y6-M97 VanDerWaalsContact O-CA 3.31Å; Y6-M97 WeakPolarHBondContact O-CA 3.33Å; Y6-F98 VanDerWaalsContact CB-CZ 3.49Å; Y6-F98 AromaticContact CD2-CE2 3.81Å; Y6-F98 HydrophobicContact CD2-CE2 3.81Å; Y6-F98 AromaticContact CD2-CZ 3.96Å; Y6-F98 HydrophobicContact CD2-CZ 3.96Å; Y6-F98 HydrophobicContact CG-CE1 4.46Å; Y6-F98 HydrophobicContact CG-CE2 4.19Å; Y6-F98 AromaticContact CG-CZ 3.86Å; Y6-F98 HydrophobicContact CG-CZ 3.86Å; Y6-F98 PolarHBondContact N-O 2.66Å; Y6-F98 PolarHBondContact O-N 2.75Å; Y6-F98 VanDerWaalsContact O-N 3.1Å
7F98.8Very high95.5Very high80 Ų8053.1 Ų53.135%0.35130%0.304SS..EExtended strand (participates in β ladder)trans-124115.5171.3-57.3-98.2000108.2R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CE2 3.76Å; R5-F7 HydrophobicContact CB-CZ 4.19Å; F7-A23 WeakPolarHBondContact O-CA 3.49Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.01Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.86Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 3.89Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.76Å
8Y98.8Very high95.4Very high12 Ų1255.1 Ų55.15%0.04731%0.31CS..EExtended strand (participates in β ladder)trans-102.4136.5173.9-68.42000108.2Y6 F21 I22 A23 N69 Y73 Q95 R96 F98Y6-Y8 AromaticContact CD1-CE1 3.96Å; Y6-Y8 HydrophobicContact CD1-CE1 3.96Å; Y6-Y8 HydrophobicContact CG-CE1 4.18Å; Y8-F21 HydrophobicContact CD1-CZ 4.23Å; Y8-F21 HydrophobicContact CD2-CE2 4.13Å; Y8-F21 AromaticContact CD2-CZ 3.72Å; Y8-F21 HydrophobicContact CD2-CZ 3.72Å; Y8-F21 HydrophobicContact CE2-CZ 4.23Å; 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 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.2Å; Y8-A23 HydrophobicContact CD1-CB 3.41Å; Y8-A23 VanDerWaalsContact CD1-CB 3.41Å; Y8-A23 HydrophobicContact CE1-CB 3.4Å; Y8-A23 HydrophobicContact CG-CB 4.34Å; Y8-N69 HydrophobicContact CE2-CB 4.45Å; Y8-Y73 WeakPolarHBondContact CB-OH 3.06Å; Y8-Y73 AromaticContact CD2-CE2 3.91Å; Y8-Y73 HydrophobicContact CD2-CE2 3.91Å; Y8-Y73 AromaticContact CD2-CZ 3.95Å; Y8-Q95 CarbonylContact O-C 3.56Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.35Å; Y8-R96 PolarHBondContact N-O 3.08Å; Y8-R96 PolarHBondContact O-N 2.9Å; Y8-F98 HydrophobicContact CD1-CE1 4.15Å; Y8-F98 AromaticContact CD2-CE1 3.9Å; Y8-F98 HydrophobicContact CD2-CE1 3.9Å; Y8-F98 AromaticContact CE1-CE1 3.89Å; Y8-F98 HydrophobicContact CE1-CE1 3.89Å; Y8-F98 HydrophobicContact CE1-CZ 4.01Å; Y8-F98 AromaticContact CE2-CE1 3.64Å; Y8-F98 HydrophobicContact CE2-CE1 3.64Å; Y8-F98 AromaticContact CE2-CZ 3.92Å; Y8-F98 HydrophobicContact CE2-CZ 3.92Å; Y8-F98 HydrophobicContact CG-CE1 4.16Å; Y8-F98 AromaticContact CZ-CE1 3.63Å; Y8-F98 AromaticContact CZ-CZ 3.57Å
9T98.8Very high95.4Very high28 Ų2853.4 Ų53.417%0.17230%0.301CS..EExtended strand (participates in β ladder)trans-138.1123.4178.4-63.70000108.9M11 F21 I22 T93 L94 Q95T9-M11 HydrophobicContact CG2-CE 4.27Å; T9-M11 HydrophobicContact CG2-CG 4.16Å; T9-M11 HydrophobicContact CG2-SD 4.44Å; T9-F21 CarbonylContact O-C 3.57Å; T9-F21 WeakPolarHBondContact O-CA 3.22Å; T9-I22 PolarHBondContact N-O 2.85Å; T9-I22 PolarHBondContact O-N 3.33Å; T9-T93 HydrophobicContact CG2-CG2 3.91Å; T9-L94 WeakPolarHBondContact CA-O 3.35Å; T9-Q95 HydrophobicContact CG2-CG 4.09Å
10A98.6Very high95.5Very high1 Ų154.1 Ų54.11%0.00830%0.299CS..EExtended strand (participates in β ladder)trans-116.5129.4172.600000110.1R20 F21 Y73 L77 T93 L94A10-R20 CarbonylContact C-O 3.52Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.34Å; A10-F21 HydrophobicContact CB-CD2 4.26Å; A10-Y73 HydrophobicContact CB-CD1 3.59Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; A10-L77 HydrophobicContact CB-CD1 3.79Å; A10-L77 HydrophobicContact CB-CG 4.42Å; A10-T93 CarbonylContact O-C 3.59Å; A10-T93 WeakPolarHBondContact O-CA 3.41Å; A10-L94 PolarHBondContact N-O 3.29Å; A10-L94 PolarHBondContact O-N 3.17Å
11M98.3Very high95.7Very high49 Ų4951.6 Ų51.624%0.24129%0.285CS..EExtended strand (participates in β ladder)trans-120117.4-179.6-65.1159.3-76.100109T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CE 4.27Å; T9-M11 HydrophobicContact CG2-CG 4.16Å; T9-M11 HydrophobicContact CG2-SD 4.44Å; M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.26Å; M11-P19 WeakPolarHBondContact O-CB 3.47Å; M11-R20 HydrophobicContact CE-CB 4.22Å; M11-R20 HydrophobicContact CE-CG 3.94Å; M11-R20 PolarHBondContact N-O 3.03Å; M11-R20 PolarHBondContact O-N 2.95Å; M11-I22 HydrophobicContact CE-CD1 3.81Å; M11-I22 HydrophobicContact CE-CG1 4.29Å; M11-H92 CarbonylContact C-O 3.56Å; M11-H92 WeakPolarHBondContact CA-O 3.43Å; M11-T93 HydrophobicContact CG-CG2 3.97Å
12S97.1Very high95.9Very high19 Ų1947.9 Ų47.913%0.13326%0.257CS..  trans-68.3152.2172.478.20000110.6S91 H92S12-S91 PolarHBondContact O-OG 2.86Å; S12-S91 VanDerWaalsContact O-OG 3.12Å; S12-H92 PolarHBondContact N-O 3.03Å; S12-H92 PolarHBondContact OG-N 3.22Å; S12-H92 PolarHBondContact OG-O 3.27Å
13R94.2Very high96Very high66 Ų6645.7 Ų45.725%0.24925%0.247CC..  trans-140.672.8-173.9-65.9174.8173.4178.3-15111.6G15 R16 D38R13-G15 PolarHBondContact O-N 2.73Å; R13-R16 HydrophobicContact CB-CB 4.15Å; R13-R16 PolarHBondContact O-N 3.27Å; R13-D38 IonicContact CZ-OD1 3.41Å; R13-D38 IonicContact CZ-OD2 2.74Å; R13-D38 VanDerWaalsContact NH1-CG 3.29Å; R13-D38 IonicContact NH1-OD1 3.61Å; R13-D38 PolarHBondContact NH1-OD1 3.08Å; R13-D38 IonicContact NH1-OD2 2.75Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 3.94Å; R13-D38 IonicContact NH2-OD2 2.85Å; R13-D38 PolarHBondContact NH2-OD2 3.06Å
14P89.6Confident96.1Very high50 Ų5046.1 Ų46.133%0.32525%0.249SC..THydrogen-bonded Turntrans-50.3126.2-179.6-25.533.9000111.8R16 E88 G90P14-R16 PolarHBondContact O-N 3.15Å; P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; P14-G90 WeakPolarHBondContact CG-O 3.41Å
15G87.9Confident96.1Very high90 Ų9045.8 Ų45.893%0.92825%0.248SC*.THydrogen-bonded Turntrans70.74.5179.900000116.3R13R13-G15 PolarHBondContact O-N 2.73Å
16R88.3Confident96.1Very high217 Ų21746.2 Ų46.282%0.81925%0.25SC*.SBendtrans-125.221.5-179.1-54.8-178.9-179.4-139.30.3113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.15Å; R13-R16 PolarHBondContact O-N 3.27Å; P14-R16 PolarHBondContact O-N 3.15Å
17G88.6Confident96.1Very high59 Ų5946 Ų4661%0.60825%0.249SC*.SBendtrans97.2-155.5175.800000114
18E93.3Very high95.9Very high89 Ų8943.9 Ų43.942%0.41624%0.241SC..SBendtrans-69.2153.6-177.4-69-64.9168.900112.4R20 R74E18-R20 PolarHBondContact O-N 3.29Å; E18-R74 IonicContact OE1-CZ 3.76Å; E18-R74 IonicContact OE1-NH1 3.86Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 3.65Å; E18-R74 IonicContact OE2-NE 2.83Å; E18-R74 PolarHBondContact OE2-NE 2.77Å; E18-R74 IonicContact OE2-NH1 2.64Å; E18-R74 IonicContact OE2-NH2 3.72Å; E18-R74 PolarHBondContact OE2-NH2 3.21Å
19P95.8Very high95.8Very high22 Ų2250.8 Ų50.814%0.14328%0.279CS..PPolyproline II helixtrans-56.3139.6172.2-24.334.7000111.7M11 R74 L77M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.26Å; M11-P19 WeakPolarHBondContact O-CB 3.47Å; P19-R74 HydrophobicContact CG-CB 4.33Å; P19-R74 HydrophobicContact CG-CG 4.12Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.94Å
20R97.9Very high95.7Very high67 Ų6752.1 Ų52.125%0.25329%0.287SS..EExtended strand (participates in β ladder)trans-82.2133.4169.9169.8177.2-172.4-17311.8110A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.52Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.34Å; M11-R20 HydrophobicContact CE-CB 4.22Å; M11-R20 HydrophobicContact CE-CG 3.94Å; M11-R20 PolarHBondContact N-O 3.03Å; M11-R20 PolarHBondContact O-N 2.95Å; E18-R20 PolarHBondContact O-N 3.29Å; R20-I22 HydrophobicContact CG-CG1 4.08Å; R20-D36 IonicContact CZ-OD1 3.38Å; R20-D36 IonicContact CZ-OD2 2.69Å; R20-D36 IonicContact NE-OD1 3.39Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 2.69Å; R20-D36 IonicContact NH2-OD1 3.8Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 3.53Å; R20-D36 PolarHBondContact NH2-OD2 3.5Å; R20-S37 WeakPolarHBondContact CA-OG 3.36Å; R20-D38 WeakPolarHBondContact CD-OD2 3.24Å; R20-D38 IonicContact NE-OD2 3.54Å
21F98.7Very high95.7Very high2 Ų254.6 Ų54.61%0.00930%0.299CS..EExtended strand (participates in β ladder)trans-113.4130.7174.2179.7-100.1000110.1Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.23Å; Y8-F21 HydrophobicContact CD2-CE2 4.13Å; Y8-F21 AromaticContact CD2-CZ 3.72Å; Y8-F21 HydrophobicContact CD2-CZ 3.72Å; Y8-F21 HydrophobicContact CE2-CZ 4.23Å; 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 3.22Å; A10-F21 HydrophobicContact CB-CD2 4.26Å; F21-A23 HydrophobicContact CE1-CB 3.86Å; F21-A23 HydrophobicContact CZ-CB 4.12Å; F21-F35 AromaticContact CD1-CD1 3.85Å; F21-F35 HydrophobicContact CD1-CD1 3.85Å; F21-F35 AromaticContact CD1-CE1 3.91Å; F21-F35 HydrophobicContact CD1-CE1 3.91Å; F21-F35 HydrophobicContact CE1-CD1 4.19Å; F21-S37 PolarHBondContact N-OG 3.19Å; F21-S37 PolarHBondContact O-N 3.33Å; F21-S37 PolarHBondContact O-OG 2.91Å; F21-N69 HydrophobicContact CE1-CB 4.06Å; F21-N69 HydrophobicContact CE2-CB 4.23Å; F21-N69 HydrophobicContact CZ-CB 3.67Å; F21-T70 HydrophobicContact CB-CG2 3.98Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.32Å; F21-Y73 HydrophobicContact CD2-CD1 4.37Å; F21-Y73 HydrophobicContact CD2-CD2 4.19Å; F21-Y73 AromaticContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CE2-CD1 4.18Å; F21-Y73 AromaticContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CE1 4.38Å; F21-Y73 AromaticContact CE2-CE2 3.88Å; F21-Y73 HydrophobicContact CE2-CE2 3.88Å; F21-Y73 AromaticContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CE2-CG 3.79Å
22I98.8Very high95.7Very high25 Ų2552.2 Ų52.213%0.12829%0.287CS..EExtended strand (participates in β ladder)trans-124.2132173.8-56.5173.9000107.2Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.2Å; T9-I22 PolarHBondContact N-O 2.85Å; T9-I22 PolarHBondContact O-N 3.33Å; M11-I22 HydrophobicContact CE-CD1 3.81Å; M11-I22 HydrophobicContact CE-CG1 4.29Å; R20-I22 HydrophobicContact CG-CG1 4.08Å; I22-V24 HydrophobicContact CG2-CG1 4.11Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å
23A98.8Very high95.7Very high1 Ų151.4 Ų51.41%0.00828%0.281CS..EExtended strand (participates in β ladder)trans-119.2133.6166.900000109.2F7 Y8 F21 R34 F35F7-A23 WeakPolarHBondContact O-CA 3.49Å; Y8-A23 HydrophobicContact CD1-CB 3.41Å; Y8-A23 VanDerWaalsContact CD1-CB 3.41Å; Y8-A23 HydrophobicContact CE1-CB 3.4Å; Y8-A23 HydrophobicContact CG-CB 4.34Å; F21-A23 HydrophobicContact CE1-CB 3.86Å; F21-A23 HydrophobicContact CZ-CB 4.12Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.17Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 3.38Å; A23-F35 VanDerWaalsContact N-O 3.11Å; A23-F35 PolarHBondContact O-N 3.12Å
24V98.9Very high96Very high20 Ų2051.3 Ų51.312%0.12128%0.281CS..EExtended strand (participates in β ladder)trans-130.1142.9172-63.20000109.6Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.49Å; Y6-V24 VanDerWaalsContact CA-O 3.25Å; Y6-V24 WeakPolarHBondContact CA-O 3.47Å; Y6-V24 WeakPolarHBondContact CD1-O 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.01Å; I22-V24 HydrophobicContact CG2-CG1 4.11Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.08Å
25G98.7Very high96.4Very high0 Ų049 Ų490%027%0.266CS..EExtended strand (participates in β ladder)trans-120.9140.1177.700000111R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3Å; G25-Q31 WeakPolarHBondContact O-CA 3.4Å; G25-F32 WeakPolarHBondContact O-CD1 3.29Å; G25-F32 PolarHBondContact O-N 2.88Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.49Å
26Y98.7Very high96.9Very high70 Ų7045.9 Ų45.928%0.27523%0.227SC..EExtended strand (participates in β ladder)trans-124.3140.4177.7-73.3-98.9000110.5R4 R5 F7 V24 T30 Q31R4-Y26 WeakPolarHBondContact CA-O 3.48Å; R5-Y26 PolarHBondContact N-O 2.81Å; R5-Y26 PolarHBondContact O-N 3.41Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.22Å; Y26-Q31 HydrophobicContact CE2-CB 4.32Å; Y26-Q31 HydrophobicContact CE2-CG 4.12Å
27V98.4Very high97.4Very high0 Ų036.8 Ų36.80%020%0.197CC..EExtended strand (participates in β ladder)trans-111.6119.1158.5174.70000105.9S3 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.49Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; V27-D29 PolarHBondContact O-N 2.78Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 PolarHBondContact O-N 3.19Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.98Å; V27-F32 HydrophobicContact CG2-CG 4.49Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.88Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V27-Y170 HydrophobicContact CG2-CD2 3.81Å; V27-Y170 HydrophobicContact CG2-CG 4.31Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.49Å; V27-L178 HydrophobicContact CB-CD1 4.45Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å
28D96.6Very high97.8Very high34 Ų3437.8 Ų37.818%0.18219%0.189CC..THydrogen-bonded Turntrans48.6-125.1-164-57.3-38.1000110.1H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.83Å; H2-D28 IonicContact CG-OD2 3.15Å; H2-D28 IonicContact ND1-OD1 3.04Å; H2-D28 IonicContact ND1-OD2 3.38Å; H2-D28 PolarHBondContact ND1-OD2 2.85Å; S3-D28 PolarHBondContact N-OD1 3.06Å; S3-D28 PolarHBondContact O-N 3.49Å; S3-D28 PolarHBondContact OG-OD1 3.25Å
29D95.1Very high97.9Very high157 Ų15735.7 Ų35.784%0.8419%0.186SC*.THydrogen-bonded Turntrans-93.76.9179.3-60-52.3000113.3V27V27-D29 PolarHBondContact O-N 2.78Å
30T97.2Very high97.9Very high57 Ų5740.2 Ų40.235%0.3523%0.226SC..EExtended strand (participates in β ladder)trans-100.2116.1-177.3-590000111.5Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.44Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 PolarHBondContact O-N 3.19Å; T30-F32 PolarHBondContact O-N 2.92Å; T30-A48 HydrophobicContact CG2-CB 4.33Å; T30-L178 HydrophobicContact CG2-CD2 4.23Å
31Q98.2Very high97.8Very high52 Ų5240.9 Ų40.924%0.24324%0.241CC..EExtended strand (participates in β ladder)trans-67.9123.6172-168.2-178.9-1.100110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; G25-Q31 WeakPolarHBondContact O-CA 3.4Å; Y26-Q31 HydrophobicContact CD1-CB 4Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.22Å; Y26-Q31 HydrophobicContact CE2-CB 4.32Å; Y26-Q31 HydrophobicContact CE2-CG 4.12Å; Q31-V33 PolarHBondContact NE2-O 3.2Å; Q31-R47 HydrophobicContact CB-CB 4.5Å; Q31-R47 HydrophobicContact CG-CB 4.1Å; Q31-R47 HydrophobicContact CG-CG 4.31Å; Q31-R47 CarbonylContact O-C 3.59Å; Q31-R47 WeakPolarHBondContact O-CB 3.48Å
32F98.3Very high97.7Very high0 Ų042.7 Ų42.70%025%0.253CS..EExtended strand (participates in β ladder)trans-113.7-23.1-178.277.2-82.4000113.9Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170Y6-F32 HydrophobicContact CE1-CZ 4.34Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; G25-F32 WeakPolarHBondContact O-CD1 3.29Å; G25-F32 PolarHBondContact O-N 2.88Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.98Å; V27-F32 HydrophobicContact CG2-CG 4.49Å; T30-F32 PolarHBondContact O-N 2.92Å; F32-P46 CarbonylContact O-C 3.58Å; F32-R47 PolarHBondContact O-N 2.96Å; F32-A48 HydrophobicContact CB-CB 4.34Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.28Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.22Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.18Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.34Å; F32-I51 HydrophobicContact CD2-CB 4.35Å; F32-I51 HydrophobicContact CD2-CD1 3.86Å; F32-I51 HydrophobicContact CD2-CG1 3.91Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; F32-I51 VanDerWaalsContact O-CG2 3.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.34Å; F32-Y170 HydrophobicContact CD2-CE2 4.44Å; F32-Y170 HydrophobicContact CE2-CD2 4.08Å; F32-Y170 HydrophobicContact CE2-CE1 4.47Å; F32-Y170 AromaticContact CE2-CE2 3.54Å; F32-Y170 HydrophobicContact CE2-CE2 3.54Å; F32-Y170 AromaticContact CE2-CZ 3.77Å; F32-Y170 HydrophobicContact CZ-CD2 4.09Å; F32-Y170 AromaticContact CZ-CE2 3.57Å; F32-Y170 HydrophobicContact CZ-CE2 3.57Å
33V98.6Very high97.7Very high1 Ų149.3 Ų49.31%0.00628%0.276CS..EExtended strand (participates in β ladder)trans-141.4155.3177.8-73.10000113.3Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.82Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.49Å; Q31-V33 PolarHBondContact NE2-O 3.2Å; V33-M44 HydrophobicContact CB-CG 4.16Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.14Å; V33-A45 WeakPolarHBondContact CA-O 3.47Å; V33-I51 HydrophobicContact CG1-CG1 4.3Å; V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.7Very high97.7Very high64 Ų6449.5 Ų49.524%0.24228%0.277CS..EExtended strand (participates in β ladder)trans-147.6138.4172.2-178.7174.4175.191.84.9111.9A23 V24 D36 A45 R47A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.17Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.08Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NE-OD2 3.69Å; R34-D36 IonicContact NH2-OD2 2.75Å; R34-D36 PolarHBondContact NH2-OD2 3.02Å; R34-A45 PolarHBondContact N-O 2.98Å; R34-A45 PolarHBondContact O-N 3.37Å; R34-R47 HydrophobicContact CB-CG 3.88Å
35F98.8Very high97.7Very high3 Ų349.7 Ų49.71%0.01328%0.28CS..EExtended strand (participates in β ladder)trans-121.2145.2163.8177.2-88.2000109.9F21 I22 A23 P42 M44 S66 K67F21-F35 AromaticContact CD1-CD1 3.85Å; F21-F35 HydrophobicContact CD1-CD1 3.85Å; F21-F35 AromaticContact CD1-CE1 3.91Å; F21-F35 HydrophobicContact CD1-CE1 3.91Å; F21-F35 HydrophobicContact CE1-CD1 4.19Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 3.38Å; A23-F35 VanDerWaalsContact N-O 3.11Å; A23-F35 PolarHBondContact O-N 3.12Å; F35-P42 HydrophobicContact CE2-CB 3.77Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; F35-M44 HydrophobicContact CB-CE 4.11Å; F35-M44 HydrophobicContact CB-SD 3.95Å; F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.45Å; F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.29Å
36D98.6Very high97.6Very high23 Ų2351.6 Ų51.612%0.12329%0.293CS..EExtended strand (participates in β ladder)trans-140.9118.6175.8-157.2-35.8000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.38Å; R20-D36 IonicContact CZ-OD2 2.69Å; R20-D36 IonicContact NE-OD1 3.39Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 2.69Å; R20-D36 IonicContact NH2-OD1 3.8Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 3.53Å; R20-D36 PolarHBondContact NH2-OD2 3.5Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NE-OD2 3.69Å; R34-D36 IonicContact NH2-OD2 2.75Å; R34-D36 PolarHBondContact NH2-OD2 3.02Å; D36-D38 PolarHBondContact O-N 2.69Å; D36-D38 PolarHBondContact OD1-N 2.84Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.49Å; D36-A39 PolarHBondContact O-N 2.92Å
37S98.1Very high97.6Very high26 Ų2654.4 Ų54.418%0.18230%0.303CS..THydrogen-bonded Turntrans-66.5-21-177.667.10000113.4R20 F21 A39R20-S37 WeakPolarHBondContact CA-OG 3.36Å; F21-S37 PolarHBondContact N-OG 3.19Å; F21-S37 PolarHBondContact O-N 3.33Å; F21-S37 PolarHBondContact O-OG 2.91Å; S37-A39 VanDerWaalsContact C-N 3.34Å
38D96.8Very high97.5Very high81 Ų8154.7 Ų54.743%0.43331%0.305SS..THydrogen-bonded Turntrans-86.5-5179.6-80.414.2000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.41Å; R13-D38 IonicContact CZ-OD2 2.74Å; R13-D38 VanDerWaalsContact NH1-CG 3.29Å; R13-D38 IonicContact NH1-OD1 3.61Å; R13-D38 PolarHBondContact NH1-OD1 3.08Å; R13-D38 IonicContact NH1-OD2 2.75Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 3.94Å; R13-D38 IonicContact NH2-OD2 2.85Å; R13-D38 PolarHBondContact NH2-OD2 3.06Å; R20-D38 WeakPolarHBondContact CD-OD2 3.24Å; R20-D38 IonicContact NE-OD2 3.54Å; D36-D38 PolarHBondContact O-N 2.69Å; D36-D38 PolarHBondContact OD1-N 2.84Å
39A96.7Very high97.5Very high44 Ų4458.1 Ų58.136%0.36433%0.33SS..SBendtrans-62.9146.8176.800000110.6D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.49Å; D36-A39 PolarHBondContact O-N 2.92Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 3.39Å; A39-S41 VanDerWaalsContact O-N 3.1Å; A39-P42 WeakPolarHBondContact O-CD 3.23Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.38Å
40A95.8Very high97.5Very high118 Ų11851.5 Ų51.598%0.97529%0.293SS*.SBendtrans-57.2-29.3177.600000113
41S95.7Very high97.5Very high80 Ų8048.8 Ų48.856%0.55928%0.276SS*.SBendtrans-133.290.3170.5-174.80000108.5A39 R43A39-S41 PolarHBondContact O-N 3.39Å; A39-S41 VanDerWaalsContact O-N 3.1Å; S41-R43 PolarHBondContact O-N 3.23Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97.1Very high97.4Very high40 Ų4052.3 Ų52.326%0.2629%0.293SS..  trans-65.8111.4-177.2-22.334.2000111.5F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.77Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; A39-P42 WeakPolarHBondContact O-CD 3.23Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.38Å; P42-K67 VanDerWaalsContact O-CE 3.32Å; P42-K67 WeakPolarHBondContact O-CE 3.25Å
43R98.2Very high97.3Very high165 Ų16558 Ų5862%0.62332%0.319SS*.  trans-146154.7175.459.4179.4153.2169.6-4110.7S41 A45 T63S41-R43 PolarHBondContact O-N 3.23Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-A45 PolarHBondContact O-N 2.93Å; R43-T63 HydrophobicContact CB-CG2 4.09Å
44M98.5Very high97.2Very high5 Ų558.4 Ų58.43%0.02532%0.321CS..  trans-66.2129.6169.3-170.462.680.700108V33 F35 W59 E62 T63 S66V33-M44 HydrophobicContact CB-CG 4.16Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.14Å; F35-M44 HydrophobicContact CB-CE 4.11Å; F35-M44 HydrophobicContact CB-SD 3.95Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.19Å; M44-W59 HydrophobicContact CG-CZ3 4.01Å; M44-E62 HydrophobicContact CB-CB 3.99Å; M44-E62 HydrophobicContact CE-CB 4.29Å; M44-E62 HydrophobicContact CG-CB 3.94Å; M44-T63 PolarHBondContact N-OG1 3.28Å; M44-S66 WeakPolarHBondContact CE-OG 3.36Å
45A98.1Very high97.1Very high23 Ų2357 Ų5719%0.1933%0.326CS..EExtended strand (participates in β ladder)trans-123.9142.7-176.400000111.1V33 R34 R43V33-A45 WeakPolarHBondContact CA-O 3.47Å; R34-A45 PolarHBondContact N-O 2.98Å; R34-A45 PolarHBondContact O-N 3.37Å; R43-A45 PolarHBondContact O-N 2.93Å
46P98.1Very high97.1Very high41 Ų4161.4 Ų61.427%0.26636%0.355SS..EExtended strand (participates in β ladder)trans-65.8149.2175.128.5-35.2000111.4F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.58Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.74Å; P46-E52 HydrophobicContact CG-CG 3.92Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.08Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å
47R98.1Very high97.1Very high128 Ų12868.1 Ų68.148%0.48339%0.386SS..SBendtrans-130.3-0.9174.2-64.9-66.4176.2-108.57113.3Q31 F32 R34Q31-R47 HydrophobicContact CB-CB 4.5Å; Q31-R47 HydrophobicContact CG-CB 4.1Å; Q31-R47 HydrophobicContact CG-CG 4.31Å; Q31-R47 CarbonylContact O-C 3.59Å; Q31-R47 WeakPolarHBondContact O-CB 3.48Å; F32-R47 PolarHBondContact O-N 2.96Å; R34-R47 HydrophobicContact CB-CG 3.88Å
48A96.4Very high97Very high7 Ų767.4 Ų67.46%0.05838%0.379CS..SBendtrans-138.3144.8171.400000109.9T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.33Å; F32-A48 HydrophobicContact CB-CB 4.34Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.31Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 4.21Å; A48-W50 PolarHBondContact O-N 2.78Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.9Å
49P96.1Very high97.1Very high106 Ų10665.6 Ų65.669%0.68837%0.366SS*.G310 helixtrans-59.3-37-176.3-26.535.1000113.9I51 E52P49-I51 PolarHBondContact O-N 3.48Å; P49-E52 WeakPolarHBondContact O-CB 3.18Å; P49-E52 PolarHBondContact O-N 2.97Å
50W95.6Very high97.2Very high17 Ų1769 Ų696%0.06438%0.378CS..G310 helixtrans-67.5-17.6-175.956.9-106.1000114.3V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.88Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.28Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.22Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.18Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.34Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.31Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 4.21Å; A48-W50 PolarHBondContact O-N 2.78Å; W50-Q53 WeakPolarHBondContact O-CG 3.4Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 AromaticContact CZ3-CG 3.82Å; W50-Y170 HydrophobicContact CZ3-CG 3.82Å; W50-N173 HydrophobicContact CE3-CB 4.18Å; W50-L178 HydrophobicContact CD2-CD1 4.47Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.37Å
51I97.5Very high97.3Very high0 Ų068.6 Ų68.60%035%0.351CS..G310 helixtrans-84.7-19175.1-166.370.7000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.35Å; F32-I51 HydrophobicContact CD2-CD1 3.86Å; F32-I51 HydrophobicContact CD2-CG1 3.91Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; F32-I51 VanDerWaalsContact O-CG2 3.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.34Å; V33-I51 HydrophobicContact CG1-CG1 4.3Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.9Å; P49-I51 PolarHBondContact O-N 3.48Å; I51-Q53 PolarHBondContact O-N 3.1Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.22Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.32Å; I51-E54 PolarHBondContact O-N 2.88Å; I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.17Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å
52E95.9Very high97.4Very high126 Ų12665.3 Ų65.359%0.58933%0.327SS*.THydrogen-bonded Turntrans-64.8-19.2-177.2-61.7-175.7-174.800113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.74Å; P46-E52 HydrophobicContact CG-CG 3.92Å; P49-E52 WeakPolarHBondContact O-CB 3.18Å; P49-E52 PolarHBondContact O-N 2.97Å; E52-E54 PolarHBondContact O-N 3.3Å
53Q95.3Very high97.5Very high120 Ų12064.1 Ų64.156%0.56132%0.319SS*.THydrogen-bonded Turntrans-72-12.8174.674-170.335.400114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.4Å; I51-Q53 PolarHBondContact O-N 3.1Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 PolarHBondContact NE2-OD1 3.39Å
54E97.4Very high97.5Very high10 Ų1061.5 Ų61.55%0.04731%0.314CS..SBendtrans-64.7138.5173.6-69.7-63.3161.300111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.22Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.32Å; I51-E54 PolarHBondContact O-N 2.88Å; E52-E54 PolarHBondContact O-N 3.3Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.1Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.97Å; E54-Y58 HydrophobicContact CG-CD2 4.48Å; E54-Y58 HydrophobicContact CG-CE1 4.17Å; E54-Y58 HydrophobicContact CG-CG 4.14Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 3Å; E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 4Å; E54-R169 PolarHBondContact OE1-NE 3.19Å; E54-R169 IonicContact OE1-NH2 3.83Å; E54-R169 PolarHBondContact OE1-NH2 2.93Å; E54-R169 IonicContact OE2-CZ 2.66Å; E54-R169 IonicContact OE2-NE 3.58Å; E54-R169 PolarHBondContact OE2-NE 3.08Å; E54-R169 IonicContact OE2-NH2 2.81Å; E54-R169 PolarHBondContact OE2-NH2 3.5Å; E54-N173 PolarHBondContact OE1-ND2 3.28Å
55G97.2Very high97.5Very high33 Ų3364.4 Ų64.434%0.3433%0.329SS..  trans-71.4168.3-175.800000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 3.45Å; G55-Y58 WeakPolarHBondContact O-CB 3.39Å; G55-Y58 PolarHBondContact O-N 2.98Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.05Å
56P97.5Very high97.5Very high96 Ų9663.3 Ų63.362%0.62332%0.32SS*.Hα-helixtrans-57.3-35.9-178.422.7-33.4000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.38Å; P56-W59 PolarHBondContact O-N 3.31Å; P56-W59 VanDerWaalsContact O-N 3.12Å; P56-D60 WeakPolarHBondContact O-CB 3.17Å; P56-D60 PolarHBondContact O-N 3.39Å
57E98Very high97.5Very high165 Ų16565.9 Ų65.977%0.77133%0.327SS*.Hα-helixtrans-59.6-36.7178.7-65.4159.6178.900112.7G55 R61G55-E57 PolarHBondContact O-N 3.45Å; E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.32Å; E57-R61 PolarHBondContact O-N 2.69Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y97.9Very high97.5Very high11 Ų1163.3 Ų63.34%0.04333%0.326CS..Hα-helixtrans-63.9-51.7174169.1-95.4000110.4I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.1Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.97Å; E54-Y58 HydrophobicContact CG-CD2 4.48Å; E54-Y58 HydrophobicContact CG-CE1 4.17Å; E54-Y58 HydrophobicContact CG-CG 4.14Å; G55-Y58 WeakPolarHBondContact O-CB 3.39Å; G55-Y58 PolarHBondContact O-N 2.98Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.38Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.48Å; Y58-R61 PolarHBondContact O-N 3.32Å; Y58-E62 HydrophobicContact CD1-CG 4.39Å; Y58-E62 HydrophobicContact CD2-CG 4.06Å; Y58-E62 HydrophobicContact CE1-CG 4.04Å; Y58-E62 HydrophobicContact CE2-CG 3.69Å; Y58-E62 HydrophobicContact CG-CG 4.4Å; Y58-E62 WeakPolarHBondContact O-CG 3.35Å; Y58-E62 PolarHBondContact O-N 3.49Å; Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.41Å; Y58-W166 AromaticContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CE3 4.31Å; Y58-W166 AromaticContact CE2-CH2 3.95Å; Y58-W166 HydrophobicContact CE2-CH2 3.95Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å; Y58-Y170 HydrophobicContact CE2-CE1 4.4Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.38Å; Y58-Y170 PolarHBondContact OH-OH 2.82Å
59W98.4Very high97.6Very high42 Ų4264.3 Ų64.316%0.15933%0.33CS..Hα-helixtrans-63.6-39.3-177.4-65.2112.1000112.7V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.19Å; M44-W59 HydrophobicContact CG-CZ3 4.01Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.08Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.17Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 3Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.05Å; P56-W59 PolarHBondContact O-N 3.31Å; P56-W59 VanDerWaalsContact O-N 3.12Å; W59-T63 WeakPolarHBondContact O-CB 3.37Å; W59-T63 PolarHBondContact O-N 3.11Å; W59-T63 PolarHBondContact O-OG1 2.8Å
60D98.4Very high97.7Very high115 Ų11560 Ų6062%0.61530%0.302SS*.Hα-helixtrans-64.9-45.4176.2-74.2-19.7000111P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.17Å; P56-D60 PolarHBondContact O-N 3.39Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.48Å; D60-T63 PolarHBondContact O-N 2.82Å; D60-Q64 WeakPolarHBondContact O-CB 3.24Å; D60-Q64 PolarHBondContact O-N 2.84Å
61R98.1Very high97.8Very high110 Ų11063.3 Ų63.342%0.41532%0.318SS..Hα-helixtrans-62.9-50.8177.7-170.8-172.973-170.3-1.5112E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.32Å; E57-R61 PolarHBondContact O-N 2.69Å; E57-R61 VanDerWaalsContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 3.32Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 2.95Å; R61-Q64 PolarHBondContact O-N 2.85Å; R61-I65 HydrophobicContact CG-CD1 4.03Å; R61-I65 WeakPolarHBondContact O-CG1 3.16Å; R61-I65 PolarHBondContact O-N 2.71Å
62E98.3Very high97.8Very high12 Ų1266.3 Ų66.36%0.05634%0.336CS..Hα-helixtrans-64.9-34.4-179.6-64.6-54.613000111.8M44 Y58 S66M44-E62 HydrophobicContact CB-CB 3.99Å; M44-E62 HydrophobicContact CE-CB 4.29Å; M44-E62 HydrophobicContact CG-CB 3.94Å; Y58-E62 HydrophobicContact CD1-CG 4.39Å; Y58-E62 HydrophobicContact CD2-CG 4.06Å; Y58-E62 HydrophobicContact CE1-CG 4.04Å; Y58-E62 HydrophobicContact CE2-CG 3.69Å; Y58-E62 HydrophobicContact CG-CG 4.4Å; Y58-E62 WeakPolarHBondContact O-CG 3.35Å; Y58-E62 PolarHBondContact O-N 3.49Å; E62-S66 WeakPolarHBondContact O-CB 3.29Å; E62-S66 PolarHBondContact O-N 3.48Å; E62-S66 PolarHBondContact O-OG 3.26Å
63T98.6Very high97.9Very high14 Ų1460.9 Ų60.99%0.08631%0.311CS..Hα-helixtrans-63.8-46.6172.2-66.50000111.3R43 M44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.09Å; M44-T63 PolarHBondContact N-OG1 3.28Å; W59-T63 WeakPolarHBondContact O-CB 3.37Å; W59-T63 PolarHBondContact O-N 3.11Å; W59-T63 PolarHBondContact O-OG1 2.8Å; D60-T63 PolarHBondContact O-N 2.82Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 2.95Å; T63-S66 PolarHBondContact O-N 2.8Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.5Å; T63-K67 PolarHBondContact O-N 3.44Å
64Q98.4Very high98Very high111 Ų11157.3 Ų57.352%0.51929%0.292SS..Hα-helixtrans-65.3-41.7-179.9-17258.822.900111.7D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.24Å; D60-Q64 PolarHBondContact O-N 2.84Å; R61-Q64 PolarHBondContact O-N 2.85Å; Q64-S66 VanDerWaalsContact C-N 3.29Å; Q64-S66 PolarHBondContact O-N 2.74Å; Q64-K67 PolarHBondContact O-N 2.86Å; Q64-T68 PolarHBondContact O-N 2.93Å; Q64-T68 PolarHBondContact O-OG1 3.41Å
65I98Very high98Very high65 Ų6562.3 Ų62.333%0.33332%0.315SS..Hα-helixtrans-57.2-44.2173.1-70.8167.2000110.6R61 T68 N69R61-I65 HydrophobicContact CG-CD1 4.03Å; R61-I65 WeakPolarHBondContact O-CG1 3.16Å; R61-I65 PolarHBondContact O-N 2.71Å; I65-T68 PolarHBondContact O-N 2.9Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.49Å; I65-N69 WeakPolarHBondContact O-CB 3.32Å; I65-N69 PolarHBondContact O-N 2.67Å; I65-N69 PolarHBondContact O-ND2 2.73Å
66S98.4Very high98Very high1 Ų162.5 Ų62.51%0.00731%0.312CS..Hα-helixtrans-67-37.5179.4-59.60000112.7F35 M44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.45Å; M44-S66 WeakPolarHBondContact CE-OG 3.36Å; E62-S66 WeakPolarHBondContact O-CB 3.29Å; E62-S66 PolarHBondContact O-N 3.48Å; E62-S66 PolarHBondContact O-OG 3.26Å; T63-S66 PolarHBondContact O-N 2.8Å; Q64-S66 VanDerWaalsContact C-N 3.29Å; Q64-S66 PolarHBondContact O-N 2.74Å; S66-N69 PolarHBondContact O-N 3.21Å; S66-T70 PolarHBondContact O-N 3.33Å; S66-T70 PolarHBondContact O-OG1 3.47Å
67K98.1Very high98.1Very high94 Ų9458.3 Ų58.341%0.40928%0.284SS..Hα-helixtrans-65.6-43.6174.5-74.2176.8177.6176.10112F35 P42 T63 Q64 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.29Å; P42-K67 VanDerWaalsContact O-CE 3.32Å; P42-K67 WeakPolarHBondContact O-CE 3.25Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.5Å; T63-K67 PolarHBondContact O-N 3.44Å; Q64-K67 PolarHBondContact O-N 2.86Å; K67-T70 WeakPolarHBondContact O-CB 3.18Å; K67-T70 PolarHBondContact O-N 2.88Å; K67-Q71 PolarHBondContact O-N 3.3Å
68T98.3Very high98Very high74 Ų7457.1 Ų57.145%0.45427%0.273SS..Hα-helixtrans-60.8-47.4173.8-60.70000110.6Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.93Å; Q64-T68 PolarHBondContact O-OG1 3.41Å; I65-T68 PolarHBondContact O-N 2.9Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.12Å; T68-Q71 WeakPolarHBondContact O-CB 3.44Å; T68-Q71 PolarHBondContact O-N 3.1Å; T68-T72 PolarHBondContact O-N 3.26Å; T68-T72 PolarHBondContact O-OG1 3.21Å
69N98.1Very high98Very high29 Ų2960.6 Ų60.616%0.15529%0.292CS..Hα-helixtrans-61.2-34177.3-80.7-59.4000112.9Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 HydrophobicContact CE2-CB 4.45Å; F21-N69 HydrophobicContact CE1-CB 4.06Å; F21-N69 HydrophobicContact CE2-CB 4.23Å; F21-N69 HydrophobicContact CZ-CB 3.67Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.49Å; I65-N69 WeakPolarHBondContact O-CB 3.32Å; I65-N69 PolarHBondContact O-N 2.67Å; I65-N69 PolarHBondContact O-ND2 2.73Å; S66-N69 PolarHBondContact O-N 3.21Å; N69-Q71 PolarHBondContact O-N 3.41Å; N69-T72 PolarHBondContact O-N 3.1Å; N69-Y73 HydrophobicContact CB-CD2 4.33Å; N69-Y73 HydrophobicContact CB-CE2 4.46Å; N69-Y73 WeakPolarHBondContact O-CB 3.5Å; N69-Y73 VanDerWaalsContact O-CD2 3.23Å; N69-Y73 WeakPolarHBondContact O-CD2 3.26Å; N69-Y73 PolarHBondContact O-N 3.12Å
70T98.2Very high97.9Very high16 Ų1659 Ų5910%0.09829%0.286CS..Hα-helixtrans-56.4-38.4173.9-58.20000111.5F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.98Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.32Å; S66-T70 PolarHBondContact O-N 3.33Å; S66-T70 PolarHBondContact O-OG1 3.47Å; K67-T70 WeakPolarHBondContact O-CB 3.18Å; K67-T70 PolarHBondContact O-N 2.88Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.12Å; T70-R74 PolarHBondContact O-N 2.82Å
71Q97.7Very high97.9Very high85 Ų8556.8 Ų56.840%0.39727%0.269SS..Hα-helixtrans-74.3-46.9175.8-57.3-53.9-49.300111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.3Å; T68-Q71 WeakPolarHBondContact O-CB 3.44Å; T68-Q71 PolarHBondContact O-N 3.1Å; N69-Q71 PolarHBondContact O-N 3.41Å; Q71-Y73 VanDerWaalsContact C-N 3.29Å; Q71-Y73 PolarHBondContact O-N 2.74Å; Q71-R74 WeakPolarHBondContact O-CB 3.33Å; Q71-R74 PolarHBondContact O-N 3.3Å; Q71-R74 VanDerWaalsContact O-N 3.13Å; Q71-E75 PolarHBondContact O-N 3.09Å; Q71-E75 VanDerWaalsContact O-N 3.12Å
72T97.9Very high97.8Very high63 Ų6353.6 Ų53.639%0.38727%0.27SS..Hα-helixtrans-56.7-42.2178.5-540000112.3T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.26Å; T68-T72 PolarHBondContact O-OG1 3.21Å; N69-T72 PolarHBondContact O-N 3.1Å; T72-E75 PolarHBondContact O-N 2.83Å; T72-S76 WeakPolarHBondContact O-CB 3.31Å; T72-S76 PolarHBondContact O-N 2.83Å; T72-S76 PolarHBondContact O-OG 2.99Å
73Y98Very high97.8Very high12 Ų1255.7 Ų55.75%0.04728%0.278CS..Hα-helixtrans-73.1-31.1-179.8-85.8-106000112.7Y8 A10 F21 N69 Q71 S76 L77 L94 R96Y8-Y73 WeakPolarHBondContact CB-OH 3.06Å; Y8-Y73 AromaticContact CD2-CE2 3.91Å; Y8-Y73 HydrophobicContact CD2-CE2 3.91Å; Y8-Y73 AromaticContact CD2-CZ 3.95Å; A10-Y73 HydrophobicContact CB-CD1 3.59Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; F21-Y73 HydrophobicContact CD2-CD1 4.37Å; F21-Y73 HydrophobicContact CD2-CD2 4.19Å; F21-Y73 AromaticContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CE2-CD1 4.18Å; F21-Y73 AromaticContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CE1 4.38Å; F21-Y73 AromaticContact CE2-CE2 3.88Å; F21-Y73 HydrophobicContact CE2-CE2 3.88Å; F21-Y73 AromaticContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CE2-CG 3.79Å; N69-Y73 HydrophobicContact CB-CD2 4.33Å; N69-Y73 HydrophobicContact CB-CE2 4.46Å; N69-Y73 WeakPolarHBondContact O-CB 3.5Å; N69-Y73 VanDerWaalsContact O-CD2 3.23Å; N69-Y73 WeakPolarHBondContact O-CD2 3.26Å; N69-Y73 PolarHBondContact O-N 3.12Å; Q71-Y73 VanDerWaalsContact C-N 3.29Å; Q71-Y73 PolarHBondContact O-N 2.74Å; Y73-S76 PolarHBondContact O-N 2.84Å; Y73-L77 WeakPolarHBondContact O-CB 3.02Å; Y73-L77 WeakPolarHBondContact O-CG 3.15Å; Y73-L77 PolarHBondContact O-N 3.01Å; Y73-L94 HydrophobicContact CD1-CB 4.48Å; Y73-L94 HydrophobicContact CD1-CD2 3.66Å; Y73-L94 HydrophobicContact CD1-CG 3.96Å; Y73-L94 HydrophobicContact CE1-CD2 3.94Å; Y73-L94 HydrophobicContact CE1-CG 3.96Å; Y73-R96 HydrophobicContact CE1-CB 4.47Å; Y73-R96 WeakPolarHBondContact OH-CB 3.35Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å
74R97.4Very high97.8Very high45 Ų4558.2 Ų58.217%0.1729%0.286CS..Hα-helixtrans-60.9-46.1171.4176.5-165.2-55.7-173.3-12.6111.1E18 P19 T70 Q71 R78E18-R74 IonicContact OE1-CZ 3.76Å; E18-R74 IonicContact OE1-NH1 3.86Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 3.65Å; E18-R74 IonicContact OE2-NE 2.83Å; E18-R74 PolarHBondContact OE2-NE 2.77Å; E18-R74 IonicContact OE2-NH1 2.64Å; E18-R74 IonicContact OE2-NH2 3.72Å; E18-R74 PolarHBondContact OE2-NH2 3.21Å; P19-R74 HydrophobicContact CG-CB 4.33Å; P19-R74 HydrophobicContact CG-CG 4.12Å; T70-R74 PolarHBondContact O-N 2.82Å; Q71-R74 WeakPolarHBondContact O-CB 3.33Å; Q71-R74 PolarHBondContact O-N 3.3Å; Q71-R74 VanDerWaalsContact O-N 3.13Å; R74-R78 WeakPolarHBondContact O-CG 3.45Å; R74-R78 PolarHBondContact O-N 3.07Å
75E97.3Very high97.7Very high115 Ų11560.2 Ų60.254%0.53730%0.301SS..Hα-helixtrans-66.3-41.5175.8-67.8179.3179.600111.6Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.09Å; Q71-E75 VanDerWaalsContact O-N 3.12Å; T72-E75 PolarHBondContact O-N 2.83Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.44Å; E75-R78 WeakPolarHBondContact O-CB 2.98Å; E75-R78 PolarHBondContact O-N 2.7Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 3.12Å; E75-N79 PolarHBondContact O-ND2 2.81Å
76S97.8Very high97.6Very high38 Ų3859.9 Ų59.927%0.26630%0.298SS..Hα-helixtrans-60.2-43.1177.3-59.20000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.31Å; T72-S76 PolarHBondContact O-N 2.83Å; T72-S76 PolarHBondContact O-OG 2.99Å; Y73-S76 PolarHBondContact O-N 2.84Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.1Å; S76-N79 PolarHBondContact O-N 3.3Å; S76-L80 WeakPolarHBondContact O-CB 3.05Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.36Å; S76-L80 PolarHBondContact O-N 2.04Å
77L98.1Very high97.5Very high8 Ų863.6 Ų63.64%0.04232%0.324CS..Hα-helixtrans-60.4-39.6174.4-77.5168.8000112.3A10 P19 Y73 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.79Å; A10-L77 HydrophobicContact CB-CG 4.42Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.94Å; Y73-L77 WeakPolarHBondContact O-CB 3.02Å; Y73-L77 WeakPolarHBondContact O-CG 3.15Å; Y73-L77 PolarHBondContact O-N 3.01Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.44Å; L77-R81 WeakPolarHBondContact O-CB 3.25Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.36Å; L77-L94 HydrophobicContact CD2-CB 3.73Å; L77-L94 HydrophobicContact CG-CB 4.28Å; L77-Y117 HydrophobicContact CD2-CE2 4.1Å
78R96.3Very high97.1Very high140 Ų14065.8 Ų65.853%0.52834%0.335SS..Hα-helixtrans-65.9-43.1176-69174.6-175.7166.11.6111.6R74 E75 S76 G82R74-R78 WeakPolarHBondContact O-CG 3.45Å; R74-R78 PolarHBondContact O-N 3.07Å; E75-R78 WeakPolarHBondContact O-CB 2.98Å; E75-R78 PolarHBondContact O-N 2.7Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.1Å; R78-G82 PolarHBondContact O-N 3.05Å
79N97.3Very high96.8Very high84 Ų8466.4 Ų66.445%0.44935%0.348SS..Hα-helixtrans-64.1-48178.1-71.9-24.8000111.8E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.12Å; E75-N79 PolarHBondContact O-ND2 2.81Å; S76-N79 PolarHBondContact O-N 3.3Å; N79-R81 PolarHBondContact O-N 2.84Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.45Å; N79-G82 PolarHBondContact O-N 2.96Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 WeakPolarHBondContact O-CD1 3.48Å; N79-Y83 PolarHBondContact O-N 3.18Å
80L98Very high96.5Very high8 Ų865.9 Ų65.94%0.04235%0.35CS..Hα-helixtrans-60.5-47179.2-71.8167.6000111.2S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.05Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.36Å; S76-L80 PolarHBondContact O-N 2.04Å; L80-G82 PolarHBondContact O-N 2.89Å; L80-Y83 PolarHBondContact O-N 3.46Å; L80-Y84 HydrophobicContact CD2-CE2 4.3Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 3.02Å; L80-L94 HydrophobicContact CD1-CB 4.34Å; L80-L94 HydrophobicContact CD1-CD1 3.74Å; L80-L94 HydrophobicContact CD1-CD2 3.83Å; L80-L94 HydrophobicContact CD1-CG 4.18Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 4Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.07Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; L80-Y122 HydrophobicContact CD2-CD1 4.4Å; L80-Y122 HydrophobicContact CD2-CD2 4.15Å; L80-Y122 HydrophobicContact CD2-CE1 3.79Å; L80-Y122 HydrophobicContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.45Å
81R97.1Very high96.4Very high69 Ų6969.2 Ų69.226%0.2637%0.374SS..Hα-helixtrans-52.9-41.4174.1-171.7-170.467.9161.512111.7L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.25Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.08Å; N79-R81 PolarHBondContact O-N 2.84Å; R81-N85 PolarHBondContact O-N 3.36Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 2.87Å; R81-E88 IonicContact CZ-OE1 3.9Å; R81-E88 VanDerWaalsContact CZ-OE1 3.25Å; R81-E88 VanDerWaalsContact NH1-CA 3.33Å; R81-E88 VanDerWaalsContact NH1-CB 3.33Å; R81-E88 VanDerWaalsContact NH1-CD 3.33Å; R81-E88 IonicContact NH1-OE1 3.16Å; R81-E88 PolarHBondContact NH1-OE1 2.85Å; R81-E88 IonicContact NH2-OE1 2.75Å; R81-E88 PolarHBondContact NH2-OE1 3.24Å
82G97.1Very high96.4Very high42 Ų4266 Ų6643%0.43336%0.358SS..Hα-helixtrans-66.1-45.7175.100000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.05Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.45Å; N79-G82 PolarHBondContact O-N 2.96Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 2.89Å; G82-Y84 PolarHBondContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 2.91Å; G82-N85 VanDerWaalsContact O-N 3.09Å; G82-N85 PolarHBondContact O-OD1 2.86Å
83Y97.9Very high96.4Very high57 Ų5764.9 Ų64.922%0.22435%0.352CS..Hα-helixtrans-61.4-34.3179.1-64-9.8000112.4N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.48Å; N79-Y83 PolarHBondContact O-N 3.18Å; L80-Y83 PolarHBondContact O-N 3.46Å; Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CD2-CB 4.44Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CD2-CG2 4.46Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.26Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.08Å; Y83-K145 PolarHBondContact OH-NZ 2.98Å
84Y97.8Very high96.5Very high66 Ų6664.8 Ų64.826%0.25935%0.352SS..THydrogen-bonded Turntrans-92.23177.8-71-76.7000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.3Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 3.02Å; G82-Y84 PolarHBondContact O-N 3.11Å; Y84-Q86 PolarHBondContact O-N 3.04Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.56Å; Y84-Y117 HydrophobicContact CD2-CE1 3.56Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.28Å; Y84-Y122 AromaticContact CE2-CE2 3.95Å; Y84-Y122 HydrophobicContact CE2-CE2 3.95Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.48Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.46Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.22Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 3.5Å; Y84-D136 VanDerWaalsContact OH-OD1 3.1Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; Y84-A138 HydrophobicContact CD1-CB 4.06Å; Y84-A138 HydrophobicContact CD2-CB 4.29Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.81Å; Y84-A138 HydrophobicContact CG-CB 4.4Å; Y84-A138 VanDerWaalsContact CZ-CB 3.43Å
85N96.9Very high96.5Very high154 Ų15466.4 Ų66.482%0.82436%0.362SS*.THydrogen-bonded Turntrans50.739.3-176.7-61-54.3000113.6R81 G82R81-N85 PolarHBondContact O-N 3.36Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 2.91Å; G82-N85 VanDerWaalsContact O-N 3.09Å; G82-N85 PolarHBondContact O-OD1 2.86Å
86Q97Very high96.6Very high58 Ų5862.6 Ų62.627%0.27134%0.342SS..  trans-85.8150.9-176.6-70.5166.8-32.100112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 2.87Å; Y84-Q86 PolarHBondContact O-N 3.04Å; Q86-H92 PolarHBondContact NE2-CE1 2.95Å; Q86-H92 PolarHBondContact OE1-CE1 2.92Å; Q86-H92 PolarHBondContact OE1-ND1 3.39Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; Q86-D118 PolarHBondContact NE2-OD2 2.87Å
87S95Very high96.6Very high78 Ų7862.1 Ų62.155%0.54534%0.336SS..  trans-69.1155-178.876.60000113.1A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.95Å; S87-G90 PolarHBondContact O-N 2.93Å
88E90.8Very high96.7Very high140 Ų14062.1 Ų62.165%0.65434%0.336SS*.THydrogen-bonded Turntrans-68.4-23.8177.5-51.4-142.8116.100114.5P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; R81-E88 IonicContact CZ-OE1 3.9Å; R81-E88 VanDerWaalsContact CZ-OE1 3.25Å; R81-E88 VanDerWaalsContact NH1-CA 3.33Å; R81-E88 VanDerWaalsContact NH1-CB 3.33Å; R81-E88 VanDerWaalsContact NH1-CD 3.33Å; R81-E88 IonicContact NH1-OE1 3.16Å; R81-E88 PolarHBondContact NH1-OE1 2.85Å; R81-E88 IonicContact NH2-OE1 2.75Å; R81-E88 PolarHBondContact NH2-OE1 3.24Å; E88-G90 PolarHBondContact O-N 3.43Å
89A91.3Very high96.8Very high87 Ų8755.5 Ų55.572%0.71931%0.311SS*.THydrogen-bonded Turntrans-77.6-9.6179.400000113S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.95Å
90G92.1Very high96.9Very high19 Ų1951.5 Ų51.520%0.19629%0.29CS..  trans-75.2132.3-179.400000113P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.41Å; S87-G90 PolarHBondContact O-N 2.93Å; E88-G90 PolarHBondContact O-N 3.43Å; G90-H92 PolarHBondContact O-CD2 3.39Å
91S95.6Very high96.9Very high86 Ų8652.4 Ų52.460%0.60130%0.295SS*.  trans-86.5128.9168.1-172.40000109S12S12-S91 PolarHBondContact O-OG 2.86Å; S12-S91 VanDerWaalsContact O-OG 3.12Å
92H98.1Very high96.9Very high16 Ų1649.2 Ų49.27%0.07428%0.283CS..  trans-131149.3-173.1-62.5-71.1000111.1M11 S12 L77 Q86 G90 Y117 D118M11-H92 CarbonylContact C-O 3.56Å; M11-H92 WeakPolarHBondContact CA-O 3.43Å; S12-H92 PolarHBondContact N-O 3.03Å; S12-H92 PolarHBondContact OG-N 3.22Å; S12-H92 PolarHBondContact OG-O 3.27Å; L77-H92 HydrophobicContact CD2-CB 4.36Å; Q86-H92 PolarHBondContact NE2-CE1 2.95Å; Q86-H92 PolarHBondContact OE1-CE1 2.92Å; Q86-H92 PolarHBondContact OE1-ND1 3.39Å; G90-H92 PolarHBondContact O-CD2 3.39Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.16Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.43Å; H92-D118 WeakPolarHBondContact CA-OD1 3.08Å; H92-D118 IonicContact CE1-OD2 3.74Å; H92-D118 IonicContact CG-OD1 2.84Å; H92-D118 IonicContact CG-OD2 3.47Å; H92-D118 IonicContact ND1-OD1 3.99Å; H92-D118 IonicContact ND1-OD2 3.09Å; H92-D118 PolarHBondContact ND1-OD2 2.82Å
93T98.6Very high96.9Very high40 Ų4047.7 Ų47.725%0.24527%0.267CS..EExtended strand (participates in β ladder)trans-125.4126.1-179.6-52.70000110.5T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.91Å; A10-T93 CarbonylContact O-C 3.59Å; A10-T93 WeakPolarHBondContact O-CA 3.41Å; M11-T93 HydrophobicContact CG-CG2 3.97Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 WeakPolarHBondContact O-CA 3.34Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.33Å; T93-D118 PolarHBondContact N-OD1 3.46Å; T93-D118 PolarHBondContact O-N 2.82Å
94L98.8Very high96.7Very high11 Ų1151.2 Ų51.26%0.05830%0.297CS..EExtended strand (participates in β ladder)trans-109.7125.4169.7173.960000108.6T9 A10 Y73 L77 L80 A116 Y117T9-L94 WeakPolarHBondContact CA-O 3.35Å; A10-L94 PolarHBondContact N-O 3.29Å; A10-L94 PolarHBondContact O-N 3.17Å; Y73-L94 HydrophobicContact CD1-CB 4.48Å; Y73-L94 HydrophobicContact CD1-CD2 3.66Å; Y73-L94 HydrophobicContact CD1-CG 3.96Å; Y73-L94 HydrophobicContact CE1-CD2 3.94Å; Y73-L94 HydrophobicContact CE1-CG 3.96Å; L77-L94 HydrophobicContact CD2-CB 3.73Å; L77-L94 HydrophobicContact CG-CB 4.28Å; L80-L94 HydrophobicContact CD1-CB 4.34Å; L80-L94 HydrophobicContact CD1-CD1 3.74Å; L80-L94 HydrophobicContact CD1-CD2 3.83Å; L80-L94 HydrophobicContact CD1-CG 4.18Å; L94-A116 WeakPolarHBondContact CD1-O 3.06Å; L94-Y117 HydrophobicContact CB-CD2 4.36Å
95Q98.7Very high96.5Very high79 Ų7952.5 Ų52.537%0.36931%0.308SS..EExtended strand (participates in β ladder)trans-120.4146.3177.5-57.9-178.4-82.100109.8Y8 T9 T93 S115 A116Y8-Q95 CarbonylContact O-C 3.56Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.35Å; T9-Q95 HydrophobicContact CG2-CG 4.09Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-S115 CarbonylContact O-C 3.56Å; Q95-S115 WeakPolarHBondContact O-CA 3.13Å; Q95-A116 PolarHBondContact N-O 3.18Å; Q95-A116 PolarHBondContact O-N 3.43Å
96R98.6Very high96.3Very high35 Ų3545.9 Ų45.913%0.13228%0.276CS..EExtended strand (participates in β ladder)trans-137.3133.2171.7-170.3-178.2-170.4170.412.8110F7 Y8 Y73 F98 D113 Q114F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; Y8-R96 PolarHBondContact N-O 3.08Å; Y8-R96 PolarHBondContact O-N 2.9Å; Y73-R96 HydrophobicContact CE1-CB 4.47Å; Y73-R96 WeakPolarHBondContact OH-CB 3.35Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å; R96-F98 HydrophobicContact CG-CD1 4.27Å; R96-D113 IonicContact CZ-OD1 3.7Å; R96-D113 IonicContact CZ-OD2 3.79Å; R96-D113 IonicContact NE-OD1 3.6Å; R96-D113 PolarHBondContact NE-OD1 3.12Å; R96-D113 IonicContact NE-OD2 2.87Å; R96-D113 VanDerWaalsContact NH2-CG 3.25Å; R96-D113 IonicContact NH2-OD1 3.65Å; R96-D113 PolarHBondContact NH2-OD1 2.75Å; R96-D113 VanDerWaalsContact NH2-OD1 3.12Å; R96-D113 IonicContact NH2-OD2 3.25Å; R96-D113 PolarHBondContact NH2-OD2 2.87Å; R96-Q114 CarbonylContact C-O 3.52Å; R96-Q114 VanDerWaalsContact CA-O 3.23Å; R96-Q114 WeakPolarHBondContact CA-O 3.45Å; R96-Q114 WeakPolarHBondContact CG-O 3.3Å
97M98.7Very high96.3Very high27 Ų2751 Ų5113%0.13329%0.293CS..EExtended strand (participates in β ladder)trans-114.6128.5168.2-175.5-78.6-65.400108.5R5 Y6 F7 H112 D113 Q114R5-M97 HydrophobicContact CG-SD 4.39Å; Y6-M97 VanDerWaalsContact O-CA 3.31Å; Y6-M97 WeakPolarHBondContact O-CA 3.33Å; F7-M97 HydrophobicContact CD1-CB 3.86Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 3.89Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.76Å; M97-H112 HydrophobicContact CE-CB 3.89Å; M97-H112 HydrophobicContact SD-CB 3.94Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; M97-Q114 HydrophobicContact CE-CG 4.43Å; M97-Q114 PolarHBondContact N-O 3.38Å; M97-Q114 PolarHBondContact O-N 3.19Å
98F98.8Very high96.4Very high9 Ų949.8 Ų49.84%0.03928%0.28CS..EExtended strand (participates in β ladder)trans-144.3153.6173.565.7-85.4000110.5R5 Y6 Y8 R96 H112 D113 W155 Y158R5-F98 WeakPolarHBondContact CA-O 3.35Å; Y6-F98 VanDerWaalsContact CB-CZ 3.49Å; Y6-F98 AromaticContact CD2-CE2 3.81Å; Y6-F98 HydrophobicContact CD2-CE2 3.81Å; Y6-F98 AromaticContact CD2-CZ 3.96Å; Y6-F98 HydrophobicContact CD2-CZ 3.96Å; Y6-F98 HydrophobicContact CG-CE1 4.46Å; Y6-F98 HydrophobicContact CG-CE2 4.19Å; Y6-F98 AromaticContact CG-CZ 3.86Å; Y6-F98 HydrophobicContact CG-CZ 3.86Å; Y6-F98 PolarHBondContact N-O 2.66Å; Y6-F98 PolarHBondContact O-N 2.75Å; Y6-F98 VanDerWaalsContact O-N 3.1Å; Y8-F98 HydrophobicContact CD1-CE1 4.15Å; Y8-F98 AromaticContact CD2-CE1 3.9Å; Y8-F98 HydrophobicContact CD2-CE1 3.9Å; Y8-F98 AromaticContact CE1-CE1 3.89Å; Y8-F98 HydrophobicContact CE1-CE1 3.89Å; Y8-F98 HydrophobicContact CE1-CZ 4.01Å; Y8-F98 AromaticContact CE2-CE1 3.64Å; Y8-F98 HydrophobicContact CE2-CE1 3.64Å; Y8-F98 AromaticContact CE2-CZ 3.92Å; Y8-F98 HydrophobicContact CE2-CZ 3.92Å; Y8-F98 HydrophobicContact CG-CE1 4.16Å; Y8-F98 AromaticContact CZ-CE1 3.63Å; Y8-F98 AromaticContact CZ-CZ 3.57Å; R96-F98 HydrophobicContact CG-CD1 4.27Å; F98-H112 CarbonylContact C-O 3.43Å; F98-H112 WeakPolarHBondContact CA-O 3.35Å; F98-H112 WeakPolarHBondContact CB-O 3.17Å; F98-D113 HydrophobicContact CB-CB 4.29Å; F98-W155 HydrophobicContact CB-CZ3 4.09Å; F98-W155 HydrophobicContact CD2-CH2 4.13Å; F98-W155 AromaticContact CD2-CZ3 3.8Å; F98-W155 HydrophobicContact CD2-CZ3 3.8Å; F98-W155 HydrophobicContact CE2-CZ3 4.5Å; F98-W155 HydrophobicContact CG-CH2 4.17Å; F98-W155 HydrophobicContact CG-CZ3 4.02Å; F98-Y158 HydrophobicContact CD2-CE1 4.1Å; F98-Y158 HydrophobicContact CE2-CE1 4.26Å
99G98.7Very high96.7Very high1 Ų149 Ų491%0.0128%0.28CS..EExtended strand (participates in β ladder)trans166179.3-172.400000114.2R4 H112 L159R4-G99 CarbonylContact O-C 3.58Å; R4-G99 WeakPolarHBondContact O-CA 3.42Å; G99-H112 PolarHBondContact N-O 3.25Å; G99-H112 PolarHBondContact O-N 2.86Å; G99-L159 WeakPolarHBondContact O-CD2 3.27Å
100C98.7Very high97Very high0 Ų049.1 Ų49.10%026%0.262CS..EExtended strand (participates in β ladder)trans-134.1144.917953.60000110.8S3 R4 L108 R110 C163S3-C100 CarbonylContact C-O 3.54Å; S3-C100 WeakPolarHBondContact CA-O 3.32Å; R4-C100 PolarHBondContact N-O 3.35Å; R4-C100 PolarHBondContact O-N 3.42Å; C100-L108 HydrophobicContact CB-CD1 3.54Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.47Å; C100-C163 HydrophobicContact CB-CB 3.87Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.23Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 3.06Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.92Å
101D98.4Very high97.4Very high26 Ų2648.6 Ų48.614%0.13926%0.256CS..EExtended strand (participates in β ladder)trans-104.4139.2167-59.3-40.7000108.7H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.04Å; S3-D101 WeakPolarHBondContact CB-OD1 3.48Å; R5-D101 IonicContact CZ-OD1 3.81Å; R5-D101 IonicContact NH1-OD1 3.49Å; R5-D101 IonicContact NH2-OD1 3.96Å; R5-D101 PolarHBondContact NH2-OD1 2.91Å; R5-D101 IonicContact NH2-OD2 2.85Å; R5-D101 PolarHBondContact NH2-OD2 2.82Å; D101-L109 HydrophobicContact CB-CB 4.36Å; D101-L109 WeakPolarHBondContact O-CB 3.27Å; D101-L109 PolarHBondContact O-N 3.44Å; D101-R110 HydrophobicContact CB-CB 4.21Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 2.81Å; D101-H112 IonicContact OD1-NE2 3.48Å; D101-H112 IonicContact OD2-CD2 2.74Å; D101-H112 IonicContact OD2-CE1 2.8Å; D101-H112 IonicContact OD2-NE2 2.71Å; D101-H112 PolarHBondContact OD2-NE2 2.89Å
102V98.1Very high97.5Very high3 Ų345.4 Ų45.42%0.01823%0.232CC..EExtended strand (participates in β ladder)trans-119.5140.4175.6-61.50000111.7S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.48Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.16Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 3.19Å; H2-V102 VanDerWaalsContact N-O 3.08Å; H2-V102 PolarHBondContact O-N 2.96Å; V102-R107 CarbonylContact C-O 3.46Å; V102-R107 WeakPolarHBondContact CA-O 3.13Å; V102-R107 WeakPolarHBondContact CB-O 3.36Å; V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.93Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.89Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.3Å
103G96.6Very high97.5Very high9 Ų944.7 Ų44.79%0.09323%0.229CC..  trans-70.1174174.400000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 2.84Å; G103-G106 WeakPolarHBondContact O-CA 3.3Å; G103-G106 PolarHBondContact O-N 2.92Å; G103-R107 PolarHBondContact N-O 3.43Å
104P93.7Very high97.5Very high131 Ų13146.8 Ų46.885%0.85124%0.236SC*.THydrogen-bonded Turntrans-59.3-25.2173.6-22.734000114G106P104-G106 PolarHBondContact O-N 2.81Å
105D93.8Very high97.5Very high93 Ų9346.9 Ų46.950%0.49724%0.237SC..THydrogen-bonded Turntrans-80.52.8174.172.2-20.2000113G103 R107G103-D105 PolarHBondContact O-N 2.84Å; D105-R107 PolarHBondContact O-N 3.26Å; D105-R107 WeakPolarHBondContact OD1-CB 3.43Å; D105-R107 PolarHBondContact OD1-N 2.81Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.2Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å; D105-R107 IonicContact OD2-CZ 3.39Å; D105-R107 IonicContact OD2-NE 3.52Å; D105-R107 IonicContact OD2-NH1 2.67Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å
106G92.3Very high97.5Very high15 Ų1544 Ų4416%0.15523%0.227CC..SBendtrans73.52.4-179.700000114.4G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.3Å; G103-G106 PolarHBondContact O-N 2.92Å; P104-G106 PolarHBondContact O-N 2.81Å; G106-R168 VanDerWaalsContact C-NH2 3.33Å; G106-R168 VanDerWaalsContact O-CZ 3.29Å; G106-R168 PolarHBondContact O-NE 3.13Å; G106-R168 VanDerWaalsContact O-NE 3.07Å; G106-R168 PolarHBondContact O-NH2 2.8Å
107R96.1Very high97.5Very high167 Ų16742.9 Ų42.963%0.6322%0.223SC*.SBendtrans-80.9156.4178.1-65-170.6177.4109.3-6.9111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.46Å; V102-R107 WeakPolarHBondContact CA-O 3.13Å; V102-R107 WeakPolarHBondContact CB-O 3.36Å; G103-R107 PolarHBondContact N-O 3.43Å; D105-R107 PolarHBondContact O-N 3.26Å; D105-R107 WeakPolarHBondContact OD1-CB 3.43Å; D105-R107 PolarHBondContact OD1-N 2.81Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.2Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å; D105-R107 IonicContact OD2-CZ 3.39Å; D105-R107 IonicContact OD2-NE 3.52Å; D105-R107 IonicContact OD2-NH1 2.67Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å; R107-L109 PolarHBondContact O-N 3.38Å
108L98.1Very high97.5Very high51 Ų5144.5 Ų44.527%0.26723%0.232SC..EExtended strand (participates in β ladder)trans-56.6123.2173.7-176.369.6000109.5C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.54Å; L108-R110 WeakPolarHBondContact CD1-O 3.23Å; L108-L129 HydrophobicContact CD2-CD1 4.13Å; L108-E160 HydrophobicContact CD2-CB 4.39Å; L108-E160 HydrophobicContact CD2-CG 3.58Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å
109L97.8Very high97.4Very high125 Ų12547 Ų4765%0.65426%0.26SS*.EExtended strand (participates in β ladder)trans-96.5-42.2171.6179.663.5000110.5D101 R107D101-L109 HydrophobicContact CB-CB 4.36Å; D101-L109 WeakPolarHBondContact O-CB 3.27Å; D101-L109 PolarHBondContact O-N 3.44Å; R107-L109 PolarHBondContact O-N 3.38Å
110R97.9Very high97.4Very high88 Ų8854.5 Ų54.533%0.33229%0.293SS..EExtended strand (participates in β ladder)trans-155.2135.8-178.7-173.3176.9-176.899.6-0.8111.7C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.47Å; D101-R110 HydrophobicContact CB-CB 4.21Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 2.81Å; L108-R110 WeakPolarHBondContact CD1-O 3.23Å; R110-H112 WeakPolarHBondContact CD-CE1 3.41Å; R110-H112 PolarHBondContact NE-CE1 2.85Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å; R110-E127 IonicContact CZ-OE1 3.36Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 3.99Å; R110-E127 PolarHBondContact NH1-OE2 3.01Å; R110-E127 IonicContact NH2-OE1 3.12Å; R110-E127 PolarHBondContact NH2-OE1 2.84Å
111G98.4Very high97.4Very high8 Ų861 Ų618%0.08233%0.327CS..EExtended strand (participates in β ladder)trans-100.6149.316800000111.6
112H98.4Very high97.4Very high20 Ų2060.1 Ų60.19%0.09332%0.322CS..EExtended strand (participates in β ladder)trans-133.4137.7-179.6-56.5-94.9000110.5M97 F98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.89Å; M97-H112 HydrophobicContact SD-CB 3.94Å; F98-H112 CarbonylContact C-O 3.43Å; F98-H112 WeakPolarHBondContact CA-O 3.35Å; F98-H112 WeakPolarHBondContact CB-O 3.17Å; G99-H112 PolarHBondContact N-O 3.25Å; G99-H112 PolarHBondContact O-N 2.86Å; D101-H112 IonicContact OD1-NE2 3.48Å; D101-H112 IonicContact OD2-CD2 2.74Å; D101-H112 IonicContact OD2-CE1 2.8Å; D101-H112 IonicContact OD2-NE2 2.71Å; D101-H112 PolarHBondContact OD2-NE2 2.89Å; R110-H112 WeakPolarHBondContact CD-CE1 3.41Å; R110-H112 PolarHBondContact NE-CE1 2.85Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å
113D98.5Very high97.5Very high1 Ų160.2 Ų60.21%0.00532%0.323CS..EExtended strand (participates in β ladder)trans-155.8110.1164.4-178.68.6000109R96 M97 F98 A124 L125 W132 W155R96-D113 IonicContact CZ-OD1 3.7Å; R96-D113 IonicContact CZ-OD2 3.79Å; R96-D113 IonicContact NE-OD1 3.6Å; R96-D113 PolarHBondContact NE-OD1 3.12Å; R96-D113 IonicContact NE-OD2 2.87Å; R96-D113 VanDerWaalsContact NH2-CG 3.25Å; R96-D113 IonicContact NH2-OD1 3.65Å; R96-D113 PolarHBondContact NH2-OD1 2.75Å; R96-D113 VanDerWaalsContact NH2-OD1 3.12Å; R96-D113 IonicContact NH2-OD2 3.25Å; R96-D113 PolarHBondContact NH2-OD2 2.87Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; F98-D113 HydrophobicContact CB-CB 4.29Å; D113-A124 WeakPolarHBondContact O-CA 3.12Å; D113-L125 HydrophobicContact CB-CB 3.92Å; D113-L125 HydrophobicContact CB-CD2 4.21Å; D113-L125 PolarHBondContact O-N 2.82Å; D113-W132 WeakPolarHBondContact OD2-CH2 3.44Å; D113-W155 HydrophobicContact CB-CE3 4.4Å; D113-W155 VanDerWaalsContact OD2-CD2 3.31Å
114Q98.6Very high97.6Very high83 Ų8361 Ų6139%0.38833%0.328SS..EExtended strand (participates in β ladder)trans-139.1134.9-172.3-60.4179.6-22.200109.5R96 M97 A124R96-Q114 CarbonylContact C-O 3.52Å; R96-Q114 VanDerWaalsContact CA-O 3.23Å; R96-Q114 WeakPolarHBondContact CA-O 3.45Å; R96-Q114 WeakPolarHBondContact CG-O 3.3Å; M97-Q114 HydrophobicContact CE-CG 4.43Å; M97-Q114 PolarHBondContact N-O 3.38Å; M97-Q114 PolarHBondContact O-N 3.19Å; Q114-A124 HydrophobicContact CB-CB 4.45Å; Q114-A124 HydrophobicContact CG-CB 3.87Å
115S98.7Very high97.8Very high14 Ų1455.3 Ų55.310%0.09829%0.291CS..EExtended strand (participates in β ladder)trans-120.5143.8175.3-58.10000111.2Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.56Å; Q95-S115 WeakPolarHBondContact O-CA 3.13Å; S115-Y122 WeakPolarHBondContact O-CB 3.37Å; S115-Y122 PolarHBondContact O-N 2.85Å; S115-I123 PolarHBondContact N-O 3.13Å; S115-I123 PolarHBondContact O-N 3.27Å
116A98.8Very high98Very high19 Ų1953 Ų5316%0.15728%0.278CS..EExtended strand (participates in β ladder)trans-126.9143.717500000110.2L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.06Å; Q95-A116 PolarHBondContact N-O 3.18Å; Q95-A116 PolarHBondContact O-N 3.43Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.43Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.8Very high98.3Very high10 Ų1058.9 Ų58.94%0.03930%0.302CS..EExtended strand (participates in β ladder)trans-124.9126.8177.3-173.2-123.1000110.1L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.1Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 4Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.07Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.56Å; Y84-Y117 HydrophobicContact CD2-CE1 3.56Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.16Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.43Å; T93-Y117 WeakPolarHBondContact O-CA 3.34Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.33Å; L94-Y117 HydrophobicContact CB-CD2 4.36Å; Y117-G119 PolarHBondContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 3.21Å; Y117-K120 PolarHBondContact O-N 3.07Å
118D98.3Very high98.3Very high62 Ų6254.7 Ų54.733%0.33229%0.291SS..THydrogen-bonded Turntrans50.539.2-174.6-66-21.4000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.87Å; H92-D118 WeakPolarHBondContact CA-OD1 3.08Å; H92-D118 IonicContact CE1-OD2 3.74Å; H92-D118 IonicContact CG-OD1 2.84Å; H92-D118 IonicContact CG-OD2 3.47Å; H92-D118 IonicContact ND1-OD1 3.99Å; H92-D118 IonicContact ND1-OD2 3.09Å; H92-D118 PolarHBondContact ND1-OD2 2.82Å; T93-D118 PolarHBondContact N-OD1 3.46Å; T93-D118 PolarHBondContact O-N 2.82Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.2Å
119G97.4Very high98.3Very high61 Ų6152.8 Ų52.863%0.62928%0.282SS*.THydrogen-bonded Turntrans77.47.4177.500000115.1Y117Y117-G119 PolarHBondContact O-N 3.16Å
120K98.4Very high98.3Very high159 Ų15949.8 Ų49.869%0.69127%0.271SS*.EExtended strand (participates in β ladder)trans-112.3147.5175.6-62.2179.3-177.9177.80110.4A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.43Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 3.21Å; Y117-K120 PolarHBondContact O-N 3.07Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.2Å; K120-Y122 PolarHBondContact O-N 2.95Å
121D98.6Very high98.3Very high135 Ų13547.4 Ų47.472%0.72227%0.268SS*.EExtended strand (participates in β ladder)trans-54.3137.3173.5-65.7-18.5000110.3A135D121-A135 HydrophobicContact CB-CB 4.18Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.8Very high98.3Very high9 Ų947.4 Ų47.44%0.03527%0.266CS..EExtended strand (participates in β ladder)trans-116-63.5178.6-179.7-108.8000110.4L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.4Å; L80-Y122 HydrophobicContact CD2-CD2 4.15Å; L80-Y122 HydrophobicContact CD2-CE1 3.79Å; L80-Y122 HydrophobicContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.45Å; Y84-Y122 HydrophobicContact CE2-CD2 4.28Å; Y84-Y122 AromaticContact CE2-CE2 3.95Å; Y84-Y122 HydrophobicContact CE2-CE2 3.95Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.48Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.46Å; S115-Y122 WeakPolarHBondContact O-CB 3.37Å; S115-Y122 PolarHBondContact O-N 2.85Å; K120-Y122 PolarHBondContact O-N 2.95Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 2.82Å; Y122-A138 PolarHBondContact OH-O 2.87Å; Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 HydrophobicContact CE1-CB 4.48Å; Y122-A139 VanDerWaalsContact CE2-CA 3.49Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.44Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.32Å
123I98.8Very high98.3Very high5 Ų550.2 Ų50.23%0.02628%0.284CS..EExtended strand (participates in β ladder)trans-150.1143179.1-161.9172.4000110.7S115 W132 T133 T142 Q143 W146S115-I123 PolarHBondContact N-O 3.13Å; S115-I123 PolarHBondContact O-N 3.27Å; I123-W132 HydrophobicContact CD1-CB 4.13Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.29Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; I123-T133 WeakPolarHBondContact CA-O 3.06Å; I123-T133 WeakPolarHBondContact CG1-O 3.49Å; I123-T142 HydrophobicContact CD1-CG2 4Å; I123-Q143 HydrophobicContact CD1-CB 3.96Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.85Å
124A98.8Very high98.3Very high25 Ų2551.3 Ų51.321%0.20729%0.293CS..EExtended strand (participates in β ladder)trans-135.8138.818000000111.7D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.12Å; Q114-A124 HydrophobicContact CB-CB 4.45Å; Q114-A124 HydrophobicContact CG-CB 3.87Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.23Å; A124-T133 PolarHBondContact N-O 2.95Å; A124-T133 PolarHBondContact O-N 3.34Å
125L98.8Very high98.3Very high12 Ų1250.1 Ų50.16%0.06330%0.298CS..EExtended strand (participates in β ladder)trans-71.4130.8168.2-17565.8000108.7D113 L129 W132 A152 W155 L159D113-L125 HydrophobicContact CB-CB 3.92Å; D113-L125 HydrophobicContact CB-CD2 4.21Å; D113-L125 PolarHBondContact O-N 2.82Å; L125-L129 HydrophobicContact CD2-CD2 3.65Å; L125-L129 HydrophobicContact CG-CD2 4.19Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.21Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; L125-A152 HydrophobicContact CD1-CB 4.03Å; L125-W155 HydrophobicContact CD2-CB 4.11Å; L125-L159 HydrophobicContact CD2-CD1 3.82Å
126N98.6Very high98.3Very high43 Ų4352.2 Ų52.223%0.2331%0.308CS..  trans-75.3162.7178.9-66.6-28.8000111.2D128 L129 S131 T133N126-D128 WeakPolarHBondContact CB-OD1 3.45Å; N126-D128 PolarHBondContact O-N 3.47Å; N126-D128 VanDerWaalsContact O-N 3.13Å; N126-L129 PolarHBondContact O-N 2.9Å; N126-S131 WeakPolarHBondContact CB-O 3.41Å; N126-S131 WeakPolarHBondContact CB-OG 3.12Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-O 3.24Å; N126-S131 PolarHBondContact ND2-OG 3.25Å; N126-T133 PolarHBondContact ND2-OG1 2.83Å; N126-T133 WeakPolarHBondContact OD1-CB 3.36Å; N126-T133 PolarHBondContact OD1-OG1 2.87Å
127E97.4Very high98.3Very high140 Ų14056.6 Ų56.665%0.65433%0.333SS*.THydrogen-bonded Turntrans-62.3-22.6-177.5-55.6-170.917500113.6R110 L129R110-E127 IonicContact CZ-OE1 3.36Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 3.99Å; R110-E127 PolarHBondContact NH1-OE2 3.01Å; R110-E127 IonicContact NH2-OE1 3.12Å; R110-E127 PolarHBondContact NH2-OE1 2.84Å; E127-L129 PolarHBondContact O-N 2.91Å
128D97.3Very high98.2Very high78 Ų7856.6 Ų56.642%0.41734%0.335SS..THydrogen-bonded Turntrans-69.9-10.7174.473-9000113.2N126 S130 S131 R156N126-D128 WeakPolarHBondContact CB-OD1 3.45Å; N126-D128 PolarHBondContact O-N 3.47Å; N126-D128 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-N 3.29Å; D128-S130 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-OG 3.27Å; D128-S130 PolarHBondContact OD1-N 3.05Å; D128-S130 PolarHBondContact OD1-OG 3.41Å; D128-S130 PolarHBondContact OD2-OG 3.17Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.92Å; D128-S131 PolarHBondContact OD1-OG 3.29Å; D128-S131 VanDerWaalsContact OD1-OG 3.1Å; D128-S131 PolarHBondContact OD2-OG 2.64Å; D128-R156 PolarHBondContact O-NH2 2.92Å
129L98Very high98.2Very high11 Ų1153.7 Ų53.76%0.05832%0.319CS..SBendtrans51.927.3-173.7-52-179.3000113.1L108 L125 N126 E127 R156 L159L108-L129 HydrophobicContact CD2-CD1 4.13Å; L125-L129 HydrophobicContact CD2-CD2 3.65Å; L125-L129 HydrophobicContact CG-CD2 4.19Å; N126-L129 PolarHBondContact O-N 2.9Å; E127-L129 PolarHBondContact O-N 2.91Å; L129-R156 HydrophobicContact CB-CB 4.15Å; L129-R156 HydrophobicContact CB-CG 4.04Å; L129-R156 HydrophobicContact CD1-CG 4.19Å; L129-R156 VanDerWaalsContact O-CZ 3.32Å; L129-R156 PolarHBondContact O-NE 2.64Å; L129-R156 PolarHBondContact O-NH2 3.48Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å
130S97.6Very high98.3Very high63 Ų6354.2 Ų54.244%0.44131%0.305SS..SBendtrans-126.1-25.8178.522.90000113.2D128 A152 R156D128-S130 PolarHBondContact O-N 3.29Å; D128-S130 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-OG 3.27Å; D128-S130 PolarHBondContact OD1-N 3.05Å; D128-S130 PolarHBondContact OD1-OG 3.41Å; D128-S130 PolarHBondContact OD2-OG 3.17Å; S130-A152 WeakPolarHBondContact O-CB 3.36Å; S130-R156 PolarHBondContact OG-NH2 3.13Å; S130-R156 VanDerWaalsContact OG-NH2 3.16Å
131S97.7Very high98.3Very high38 Ų3849.4 Ų49.427%0.26629%0.287SS..  trans-125161.6-172.959.60000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.41Å; N126-S131 WeakPolarHBondContact CB-OG 3.12Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-O 3.24Å; N126-S131 PolarHBondContact ND2-OG 3.25Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.92Å; D128-S131 PolarHBondContact OD1-OG 3.29Å; D128-S131 VanDerWaalsContact OD1-OG 3.1Å; D128-S131 PolarHBondContact OD2-OG 2.64Å
132W98.7Very high98.3Very high8 Ų843.8 Ų43.83%0.0326%0.257CS..EExtended strand (participates in β ladder)trans-117.9145.7-179-60.590.7000110.6D113 I123 A124 L125 Q143 W146 E151 A152D113-W132 WeakPolarHBondContact OD2-CH2 3.44Å; I123-W132 HydrophobicContact CD1-CB 4.13Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.29Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.23Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.21Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; W132-Q143 HydrophobicContact CB-CG 4.23Å; W132-Q143 PolarHBondContact O-NE2 3.1Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.29Å; W132-W146 AromaticContact CE2-CE3 3.66Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.76Å; W132-W146 HydrophobicContact CE3-CZ3 3.76Å; W132-W146 AromaticContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CZ2-CD2 4.44Å; W132-W146 AromaticContact CZ2-CE3 3.52Å; W132-W146 HydrophobicContact CZ2-CE3 3.52Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CH2 4.48Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; W132-E151 HydrophobicContact CZ2-CB 4.3Å; W132-A152 HydrophobicContact CZ2-CB 4.45Å
133T98.7Very high98.3Very high79 Ų7945.2 Ų45.249%0.48526%0.264SS..EExtended strand (participates in β ladder)trans-106.5117.2167-66.90000108.7I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.06Å; I123-T133 WeakPolarHBondContact CG1-O 3.49Å; A124-T133 PolarHBondContact N-O 2.95Å; A124-T133 PolarHBondContact O-N 3.34Å; N126-T133 PolarHBondContact ND2-OG1 2.83Å; N126-T133 WeakPolarHBondContact OD1-CB 3.36Å; N126-T133 PolarHBondContact OD1-OG1 2.87Å
134A98.7Very high98.2Very high23 Ų2352.5 Ų52.519%0.1929%0.292CS..EExtended strand (participates in β ladder)trans-92.7134.5173.800000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.99Å; A134-Q143 HydrophobicContact CB-CB 4.29Å
135A98.5Very high98.2Very high59 Ų5956.8 Ų56.849%0.48831%0.305SS..SBendtrans-78-30.9-176.600000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.18Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 2.82Å
136D98.3Very high98.2Very high58 Ų5858.8 Ų58.831%0.3131%0.312SS..SBendtrans-149.7-177.6-178.767.325.2000112.9Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.22Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 3.5Å; Y84-D136 VanDerWaalsContact OH-OD1 3.1Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.92Å; D136-A138 WeakPolarHBondContact OD1-CA 3.43Å; D136-A138 WeakPolarHBondContact OD1-CB 3.29Å; D136-A138 PolarHBondContact OD1-N 2.92Å; D136-A139 PolarHBondContact O-N 3.32Å; D136-A139 PolarHBondContact OD1-N 3.11Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 2.64Å; D136-Q140 VanDerWaalsContact O-N 3.09Å
137T98Very high98.2Very high110 Ų11061 Ų6168%0.67532%0.321SS*.Hα-helixtrans-63.7-31.1-179.1-50.90000113.3Q140T137-Q140 PolarHBondContact O-N 2.83Å
138A97.8Very high98.2Very high11 Ų1158.6 Ų58.69%0.09133%0.325CS..Hα-helixtrans-71.5-42.3176.400000110.3Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.06Å; Y84-A138 HydrophobicContact CD2-CB 4.29Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.81Å; Y84-A138 HydrophobicContact CG-CB 4.4Å; Y84-A138 VanDerWaalsContact CZ-CB 3.43Å; Y122-A138 PolarHBondContact OH-O 2.87Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.92Å; D136-A138 WeakPolarHBondContact OD1-CA 3.43Å; D136-A138 WeakPolarHBondContact OD1-CB 3.29Å; D136-A138 PolarHBondContact OD1-N 2.92Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.45Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 2.99Å; A138-I141 PolarHBondContact O-N 3.45Å
139A98.4Very high98.2Very high0 Ų057.4 Ų57.40%033%0.326CS..Hα-helixtrans-61.3-31.6174.500000113.5Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 HydrophobicContact CE1-CB 4.48Å; Y122-A139 VanDerWaalsContact CE2-CA 3.49Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.44Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 3.32Å; D136-A139 PolarHBondContact OD1-N 3.11Å; A139-I141 PolarHBondContact O-N 3.15Å; A139-T142 PolarHBondContact O-N 3.41Å; A139-Q143 PolarHBondContact O-N 2.84Å
140Q98.7Very high98.2Very high72 Ų7264.1 Ų64.134%0.33635%0.351SS..Hα-helixtrans-60.4-25.9173.6-72.1176.9-0.300113.1A134 D136 T137 A138 R144A134-Q140 HydrophobicContact CB-CG 3.99Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 2.64Å; D136-Q140 VanDerWaalsContact O-N 3.09Å; T137-Q140 PolarHBondContact O-N 2.83Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.45Å; Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.26Å; Q140-R144 PolarHBondContact O-N 3.25Å; Q140-R144 VanDerWaalsContact O-N 3.12Å
141I98.2Very high98.2Very high58 Ų5863.5 Ų63.530%0.29734%0.341SS..Hα-helixtrans-65.9-45.8173.9-59.7167.8000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CD2-CB 4.44Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CD2-CG2 4.46Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.26Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.08Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 2.99Å; A138-I141 PolarHBondContact O-N 3.45Å; A139-I141 PolarHBondContact O-N 3.15Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 2.88Å
142T98.1Very high98.3Very high17 Ų1762 Ų6210%0.10433%0.331CS..Hα-helixtrans-65-45.9175.4-680000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.32Å; I123-T142 HydrophobicContact CD1-CG2 4Å; A139-T142 PolarHBondContact O-N 3.41Å; T142-R144 PolarHBondContact O-N 2.97Å; T142-K145 WeakPolarHBondContact O-CB 3.36Å; T142-K145 PolarHBondContact O-N 3.4Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.38Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.37Å
143Q98.6Very high98.2Very high39 Ų3966 Ų6618%0.18235%0.35CS..Hα-helixtrans-51.5-53.9178.8176175.721.300111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.96Å; W132-Q143 HydrophobicContact CB-CG 4.23Å; W132-Q143 PolarHBondContact O-NE2 3.1Å; A134-Q143 HydrophobicContact CB-CB 4.29Å; A139-Q143 PolarHBondContact O-N 2.84Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.88Å; Q143-W146 PolarHBondContact O-N 3.26Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3.5Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 3.08Å
144R98.6Very high98.2Very high159 Ų15967.9 Ų67.960%0.635%0.353SS*.Hα-helixtrans-60.5-37.2-178.6-68.7170.9-168153.98.3112.5Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.26Å; Q140-R144 PolarHBondContact O-N 3.25Å; Q140-R144 VanDerWaalsContact O-N 3.12Å; T142-R144 PolarHBondContact O-N 2.97Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.42Å
145K97.9Very high98.2Very high114 Ų11468.6 Ų68.650%0.49635%0.351SS..Hα-helixtrans-66.6-44.9176.6-72176.8177.2-175.20111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.98Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 2.88Å; T142-K145 WeakPolarHBondContact O-CB 3.36Å; T142-K145 PolarHBondContact O-N 3.4Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.88Å; K145-A148 PolarHBondContact O-N 3.26Å; K145-A149 WeakPolarHBondContact O-CB 3.4Å; K145-A149 PolarHBondContact O-N 3.12Å
146W98.1Very high98.2Very high54 Ų5469.6 Ų69.621%0.20534%0.342CS..Hα-helixtrans-69.1-37.7-179.2-75.56.2000112.5I123 W132 T142 Q143 A149 R150 E151I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.85Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.29Å; W132-W146 AromaticContact CE2-CE3 3.66Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.76Å; W132-W146 HydrophobicContact CE3-CZ3 3.76Å; W132-W146 AromaticContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CZ2-CD2 4.44Å; W132-W146 AromaticContact CZ2-CE3 3.52Å; W132-W146 HydrophobicContact CZ2-CE3 3.52Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CH2 4.48Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.38Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.37Å; Q143-W146 PolarHBondContact O-N 3.26Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.42Å; W146-R150 PolarHBondContact O-N 2.78Å; W146-E151 HydrophobicContact CB-CB 3.92Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CD2-CG 4.5Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 3.03Å
147E98.2Very high98.2Very high91 Ų9169.9 Ų69.943%0.42535%0.352SS..Hα-helixtrans-63.8-46.8172.5-72.9170.6175.500111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3.5Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 3.08Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.01Å; E147-R150 PolarHBondContact O-N 2.87Å; E147-R150 VanDerWaalsContact O-N 3.08Å
148A98.3Very high98.2Very high89 Ų8967.3 Ų67.374%0.73633%0.331SS*.Hα-helixtrans-62.1-34.1176.500000113R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.42Å; K145-A148 PolarHBondContact O-N 3.26Å; A148-R150 VanDerWaalsContact C-N 3.34Å
149A98Very high98.2Very high52 Ų5266.8 Ų66.843%0.4333%0.326SS..THydrogen-bonded Turntrans-86.2-0.6176.900000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.4Å; K145-A149 PolarHBondContact O-N 3.12Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.42Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.01Å; A149-E151 HydrophobicContact CB-CG 4.03Å; A149-E151 PolarHBondContact O-N 3.37Å
150R97.7Very high98.2Very high153 Ų15371.9 Ų71.958%0.57735%0.35SS*.THydrogen-bonded Turntrans53.537.1-177-55.8174.871.3-172.90.5112.9W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.78Å; E147-R150 PolarHBondContact O-N 2.87Å; E147-R150 VanDerWaalsContact O-N 3.08Å; A148-R150 VanDerWaalsContact C-N 3.34Å; R150-A152 PolarHBondContact O-N 2.9Å; R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.48Å; R150-E153 IonicContact CZ-OE1 3.08Å; R150-E153 IonicContact CZ-OE2 3.09Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.29Å; R150-E153 IonicContact NE-OE2 3.15Å; R150-E153 PolarHBondContact NE-OE2 3.06Å; R150-E153 VanDerWaalsContact NE-OE2 3.15Å; R150-E153 IonicContact NH1-OE2 3.98Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 3.26Å; R150-E153 IonicContact NH2-OE2 2.81Å; R150-E153 PolarHBondContact NH2-OE2 3.44Å; R150-E153 WeakPolarHBondContact O-CB 3.3Å; R150-E153 PolarHBondContact O-N 3.4Å; R150-E153 VanDerWaalsContact O-N 3.08Å
151E98Very high98.2Very high49 Ų4970 Ų7023%0.22935%0.35CS..Hα-helixtrans-57.8-35-178.2-72.9-76.4172.100112.4W132 W146 A149 E153 Q154 W155W132-E151 HydrophobicContact CZ2-CB 4.3Å; W146-E151 HydrophobicContact CB-CB 3.92Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CD2-CG 4.5Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 3.03Å; A149-E151 HydrophobicContact CB-CG 4.03Å; A149-E151 PolarHBondContact O-N 3.37Å; E151-E153 PolarHBondContact O-N 3.12Å; E151-Q154 PolarHBondContact O-N 2.83Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; E151-W155 VanDerWaalsContact O-CD1 3.32Å; E151-W155 PolarHBondContact O-N 3.1Å
152A98.4Very high98.2Very high7 Ų771.3 Ų71.36%0.05836%0.357CS..Hα-helixtrans-58.3-31.9178.500000112.6L125 S130 W132 R150 W155 R156L125-A152 HydrophobicContact CD1-CB 4.03Å; S130-A152 WeakPolarHBondContact O-CB 3.36Å; W132-A152 HydrophobicContact CZ2-CB 4.45Å; R150-A152 PolarHBondContact O-N 2.9Å; A152-W155 PolarHBondContact O-N 3.49Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.45Å; A152-R156 PolarHBondContact O-N 3.4Å
153E98.1Very high98.2Very high93 Ų9370.5 Ų70.544%0.43535%0.352SS..Hα-helixtrans-72-38178.7-64176.7-163.400112R150 E151 R156 A157R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.48Å; R150-E153 IonicContact CZ-OE1 3.08Å; R150-E153 IonicContact CZ-OE2 3.09Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.29Å; R150-E153 IonicContact NE-OE2 3.15Å; R150-E153 PolarHBondContact NE-OE2 3.06Å; R150-E153 VanDerWaalsContact NE-OE2 3.15Å; R150-E153 IonicContact NH1-OE2 3.98Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 3.26Å; R150-E153 IonicContact NH2-OE2 2.81Å; R150-E153 PolarHBondContact NH2-OE2 3.44Å; R150-E153 WeakPolarHBondContact O-CB 3.3Å; R150-E153 PolarHBondContact O-N 3.4Å; R150-E153 VanDerWaalsContact O-N 3.08Å; E151-E153 PolarHBondContact O-N 3.12Å; E153-R156 PolarHBondContact O-N 2.87Å; E153-A157 WeakPolarHBondContact O-CB 3.36Å; E153-A157 PolarHBondContact O-N 3.37Å
154Q97.6Very high98.2Very high117 Ų11769 Ų6955%0.54735%0.346SS..Hα-helixtrans-65-43.2174.5-59.4-177.945.500110.5E151 A157 Y158E151-Q154 PolarHBondContact O-N 2.83Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; Q154-A157 PolarHBondContact O-N 3.09Å; Q154-Y158 PolarHBondContact O-N 2.73Å
155W98.2Very high98.2Very high38 Ų3866.8 Ų66.814%0.14434%0.342CS..Hα-helixtrans-65.2-42.9175.8-81.4100.2000112.4F98 D113 L125 E151 A152 A157 Y158 L159F98-W155 HydrophobicContact CB-CZ3 4.09Å; F98-W155 HydrophobicContact CD2-CH2 4.13Å; F98-W155 AromaticContact CD2-CZ3 3.8Å; F98-W155 HydrophobicContact CD2-CZ3 3.8Å; F98-W155 HydrophobicContact CE2-CZ3 4.5Å; F98-W155 HydrophobicContact CG-CH2 4.17Å; F98-W155 HydrophobicContact CG-CZ3 4.02Å; D113-W155 HydrophobicContact CB-CE3 4.4Å; D113-W155 VanDerWaalsContact OD2-CD2 3.31Å; L125-W155 HydrophobicContact CD2-CB 4.11Å; E151-W155 VanDerWaalsContact O-CD1 3.32Å; E151-W155 PolarHBondContact O-N 3.1Å; A152-W155 PolarHBondContact O-N 3.49Å; W155-A157 PolarHBondContact O-N 2.78Å; W155-Y158 HydrophobicContact CE3-CD1 4.06Å; W155-Y158 AromaticContact CZ3-CD1 3.88Å; W155-Y158 HydrophobicContact CZ3-CD1 3.88Å; W155-Y158 HydrophobicContact CZ3-CE1 4.18Å; W155-Y158 PolarHBondContact O-N 3.01Å; W155-L159 HydrophobicContact CB-CD1 4.46Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.44Å; W155-L159 WeakPolarHBondContact O-CD1 3.28Å; W155-L159 WeakPolarHBondContact O-CG 3.45Å; W155-L159 PolarHBondContact O-N 3.31Å
156R98.4Very high98.2Very high80 Ų8062.6 Ų62.630%0.30232%0.323SS..Hα-helixtrans-57-49.1173.9-173.8-176.4-58.7-162.6-6.1111.4D128 L129 S130 A152 E153 Y158 L159 E160D128-R156 PolarHBondContact O-NH2 2.92Å; L129-R156 HydrophobicContact CB-CB 4.15Å; L129-R156 HydrophobicContact CB-CG 4.04Å; L129-R156 HydrophobicContact CD1-CG 4.19Å; L129-R156 VanDerWaalsContact O-CZ 3.32Å; L129-R156 PolarHBondContact O-NE 2.64Å; L129-R156 PolarHBondContact O-NH2 3.48Å; S130-R156 PolarHBondContact OG-NH2 3.13Å; S130-R156 VanDerWaalsContact OG-NH2 3.16Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.45Å; A152-R156 PolarHBondContact O-N 3.4Å; E153-R156 PolarHBondContact O-N 2.87Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.95Å; R156-L159 PolarHBondContact O-N 3.21Å; R156-E160 VanDerWaalsContact CG-CD 3.45Å; R156-E160 HydrophobicContact CG-CG 4.18Å; R156-E160 VanDerWaalsContact CG-OE1 3.31Å; R156-E160 WeakPolarHBondContact CG-OE1 3.47Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 WeakPolarHBondContact O-CG 3.44Å; R156-E160 PolarHBondContact O-N 3.06Å
157A98.4Very high98.2Very high64 Ų6460 Ų6053%0.52931%0.314SS..Hα-helixtrans-59.9-40.8178.300000112.6E153 Q154 W155 G161E153-A157 WeakPolarHBondContact O-CB 3.36Å; E153-A157 PolarHBondContact O-N 3.37Å; Q154-A157 PolarHBondContact O-N 3.09Å; W155-A157 PolarHBondContact O-N 2.78Å; A157-G161 PolarHBondContact O-N 2.91Å
158Y98.3Very high98.1Very high56 Ų5661.8 Ų61.822%0.2232%0.316CS..Hα-helixtrans-64.1-46.9174172.4-96.3000112.4R4 F98 Q154 W155 R156 L162 C163R4-Y158 PolarHBondContact NH1-OH 3.5Å; F98-Y158 HydrophobicContact CD2-CE1 4.1Å; F98-Y158 HydrophobicContact CE2-CE1 4.26Å; Q154-Y158 PolarHBondContact O-N 2.73Å; W155-Y158 HydrophobicContact CE3-CD1 4.06Å; W155-Y158 AromaticContact CZ3-CD1 3.88Å; W155-Y158 HydrophobicContact CZ3-CD1 3.88Å; W155-Y158 HydrophobicContact CZ3-CE1 4.18Å; W155-Y158 PolarHBondContact O-N 3.01Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.95Å; Y158-L162 HydrophobicContact CD2-CB 3.97Å; Y158-L162 HydrophobicContact CD2-CD1 4.24Å; Y158-L162 HydrophobicContact CE2-CB 4.14Å; Y158-L162 PolarHBondContact O-N 2.83Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.31Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.34Å; Y158-C163 PolarHBondContact O-N 2.92Å
159L98.6Very high98Very high0 Ų063.2 Ų63.20%030%0.303CS..Iπ-helixtrans-70.1-40.9-174-69.9167.8000112G99 L125 L129 W155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.27Å; L125-L159 HydrophobicContact CD2-CD1 3.82Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; W155-L159 HydrophobicContact CB-CD1 4.46Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.44Å; W155-L159 WeakPolarHBondContact O-CD1 3.28Å; W155-L159 WeakPolarHBondContact O-CG 3.45Å; W155-L159 PolarHBondContact O-N 3.31Å; R156-L159 PolarHBondContact O-N 3.21Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å
160E98.1Very high97.9Very high107 Ų10760.7 Ų60.750%0.528%0.282SS..Iπ-helixtrans-76.5-30.2177.6-69.5175.5173.900112.9L108 R156L108-E160 HydrophobicContact CD2-CB 4.39Å; L108-E160 HydrophobicContact CD2-CG 3.58Å; R156-E160 VanDerWaalsContact CG-CD 3.45Å; R156-E160 HydrophobicContact CG-CG 4.18Å; R156-E160 VanDerWaalsContact CG-OE1 3.31Å; R156-E160 WeakPolarHBondContact CG-OE1 3.47Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 WeakPolarHBondContact O-CG 3.44Å; R156-E160 PolarHBondContact O-N 3.06Å
161G98.1Very high97.8Very high32 Ų3254 Ų5433%0.3326%0.258SS..Iπ-helixtrans-100.5-95-178.300000112.8A157 C163 V164 E165A157-G161 PolarHBondContact O-N 2.91Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 3.09Å; G161-V164 VanDerWaalsContact O-N 3.11Å; G161-E165 PolarHBondContact O-N 3.12Å
162L97.8Very high97.7Very high86 Ų8657.2 Ų57.245%0.4527%0.272SS..Iπ-helixtrans-56-38.5-168.9-71.6176.2000113.3Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.97Å; Y158-L162 HydrophobicContact CD2-CD1 4.24Å; Y158-L162 HydrophobicContact CE2-CB 4.14Å; Y158-L162 PolarHBondContact O-N 2.83Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; L162-E165 PolarHBondContact O-N 3.27Å; L162-W166 WeakPolarHBondContact O-CB 3.46Å; L162-W166 PolarHBondContact O-N 3.4Å
163C98.4Very high97.5Very high0 Ų058.6 Ų58.60%028%0.279CS..Iπ-helixtrans-61.9-47.8179.6-172.10000111.8C100 Y158 G161 L167C100-C163 HydrophobicContact CB-CB 3.87Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.23Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 3.06Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.92Å; Y158-C163 HydrophobicContact CD1-CB 4.31Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.34Å; Y158-C163 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.16Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 3.03Å
164V98.5Very high97.2Very high8 Ų854.3 Ų54.35%0.04826%0.259CS..Hα-helixtrans-65.6-43.4178.6173.80000110.9V102 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.93Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å; G161-V164 PolarHBondContact O-N 3.09Å; G161-V164 VanDerWaalsContact O-N 3.11Å; V164-L167 PolarHBondContact O-N 2.88Å; V164-R168 WeakPolarHBondContact O-CG 3.22Å; V164-R168 PolarHBondContact O-N 3.5Å
165E98.2Very high96.9Very high113 Ų11353.5 Ų53.553%0.52825%0.254SS..Hα-helixtrans-58.2-51.4177.8-173.5-170.2151.700111.5G161 L162 L167 R168 R169G161-E165 PolarHBondContact O-N 3.12Å; L162-E165 PolarHBondContact O-N 3.27Å; E165-L167 PolarHBondContact O-N 3.18Å; E165-R168 PolarHBondContact O-N 2.94Å; E165-R169 PolarHBondContact O-N 3.37Å
166W97.8Very high96.3Very high26 Ų2658.5 Ų58.510%0.09828%0.279CS..Hα-helixtrans-66-38.2179.6-82104.4000112.5Y58 L162 R168 R169 Y170Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.41Å; Y58-W166 AromaticContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CE3 4.31Å; Y58-W166 AromaticContact CE2-CH2 3.95Å; Y58-W166 HydrophobicContact CE2-CH2 3.95Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å; L162-W166 WeakPolarHBondContact O-CB 3.46Å; L162-W166 PolarHBondContact O-N 3.4Å; W166-R168 PolarHBondContact O-N 3.3Å; W166-R169 PolarHBondContact O-N 2.99Å; W166-Y170 HydrophobicContact CB-CE2 4.1Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 VanDerWaalsContact CE3-OH 3.22Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.23Å; W166-Y170 WeakPolarHBondContact O-CD2 3.44Å; W166-Y170 PolarHBondContact O-N 3.46Å
167L98.1Very high95.7Very high0 Ų059 Ų590%029%0.292CS..Hα-helixtrans-60.7-45.3175.2175.352.8000111.2H2 R4 V27 V102 C163 V164 E165 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.43Å; R4-L167 HydrophobicContact CB-CB 4.02Å; R4-L167 HydrophobicContact CB-CD1 4.01Å; R4-L167 HydrophobicContact CB-CD2 4.16Å; R4-L167 HydrophobicContact CB-CG 4.28Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.89Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.3Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 3.03Å; V164-L167 PolarHBondContact O-N 2.88Å; E165-L167 PolarHBondContact O-N 3.18Å; L167-R169 PolarHBondContact O-N 2.72Å; L167-Y170 PolarHBondContact O-N 3.22Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.25Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.12Å
168R96.4Very high95Very high128 Ų12856.5 Ų56.548%0.48327%0.269SS..Hα-helixtrans-60.5-44.2176.2-70.6173.8-177.5178.40.9112.1G106 V164 E165 W166 Y170 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.33Å; G106-R168 VanDerWaalsContact O-CZ 3.29Å; G106-R168 PolarHBondContact O-NE 3.13Å; G106-R168 VanDerWaalsContact O-NE 3.07Å; G106-R168 PolarHBondContact O-NH2 2.8Å; V164-R168 WeakPolarHBondContact O-CG 3.22Å; V164-R168 PolarHBondContact O-N 3.5Å; E165-R168 PolarHBondContact O-N 2.94Å; W166-R168 PolarHBondContact O-N 3.3Å; R168-Y170 PolarHBondContact O-N 3.09Å; R168-L171 PolarHBondContact O-N 3.26Å; R168-E172 PolarHBondContact O-N 3.03Å
169R96.4Very high93.9Very high118 Ų11857.9 Ų57.945%0.44528%0.278SS..Hα-helixtrans-59.3-46.6176.1178.4171.8174.7141.70.3111.8E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 4Å; E54-R169 PolarHBondContact OE1-NE 3.19Å; E54-R169 IonicContact OE1-NH2 3.83Å; E54-R169 PolarHBondContact OE1-NH2 2.93Å; E54-R169 IonicContact OE2-CZ 2.66Å; E54-R169 IonicContact OE2-NE 3.58Å; E54-R169 PolarHBondContact OE2-NE 3.08Å; E54-R169 IonicContact OE2-NH2 2.81Å; E54-R169 PolarHBondContact OE2-NH2 3.5Å; E165-R169 PolarHBondContact O-N 3.37Å; W166-R169 PolarHBondContact O-N 2.99Å; L167-R169 PolarHBondContact O-N 2.72Å; R169-L171 PolarHBondContact O-N 2.75Å; R169-E172 PolarHBondContact O-N 3.12Å; R169-N173 PolarHBondContact O-N 3.14Å; R169-N173 PolarHBondContact O-OD1 3.05Å
170Y96.6Very high92.3Very high0 Ų067.2 Ų67.20%031%0.313CS..Hα-helixtrans-67.2-35.6179.6-62-27.4000113.2V27 F32 W50 I51 Y58 W166 L167 R168 E172 N173 G174V27-Y170 HydrophobicContact CG2-CD2 3.81Å; V27-Y170 HydrophobicContact CG2-CG 4.31Å; F32-Y170 HydrophobicContact CD2-CE2 4.44Å; F32-Y170 HydrophobicContact CE2-CD2 4.08Å; F32-Y170 HydrophobicContact CE2-CE1 4.47Å; F32-Y170 AromaticContact CE2-CE2 3.54Å; F32-Y170 HydrophobicContact CE2-CE2 3.54Å; F32-Y170 AromaticContact CE2-CZ 3.77Å; F32-Y170 HydrophobicContact CZ-CD2 4.09Å; F32-Y170 AromaticContact CZ-CE2 3.57Å; F32-Y170 HydrophobicContact CZ-CE2 3.57Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 AromaticContact CZ3-CG 3.82Å; W50-Y170 HydrophobicContact CZ3-CG 3.82Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å; Y58-Y170 HydrophobicContact CE2-CE1 4.4Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.38Å; Y58-Y170 PolarHBondContact OH-OH 2.82Å; W166-Y170 HydrophobicContact CB-CE2 4.1Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 VanDerWaalsContact CE3-OH 3.22Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.23Å; W166-Y170 WeakPolarHBondContact O-CD2 3.44Å; W166-Y170 PolarHBondContact O-N 3.46Å; L167-Y170 PolarHBondContact O-N 3.22Å; R168-Y170 PolarHBondContact O-N 3.09Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.18Å; Y170-N173 PolarHBondContact O-N 2.93Å; Y170-G174 PolarHBondContact O-N 2.87Å
171L95.9Very high90Very high12 Ų1269.6 Ų69.66%0.06335%0.351CS..Hα-helixtrans-65-35.2173.8-71.8168.1000112.3H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.49Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.25Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.12Å; R168-L171 PolarHBondContact O-N 3.26Å; R169-L171 PolarHBondContact O-N 2.75Å; L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.31Å; L171-K175 PolarHBondContact O-N 3.08Å; L171-L178 HydrophobicContact CD2-CB 4.39Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; L171-Q179 PolarHBondContact O-NE2 2.72Å
172E94.9Very high89.6Confident116 Ų11671.5 Ų71.554%0.54235%0.352SS..Hα-helixtrans-71.6-46.2173.9-169.859.3-15000111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.03Å; R169-E172 PolarHBondContact O-N 3.12Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.18Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.43Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 3.39Å
173N94.2Very high89.1Confident37 Ų3770.7 Ų70.720%0.19835%0.346CS..Hα-helixtrans-56.5-44176.2-67.5-3.1000111.9W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.18Å; Q53-N173 PolarHBondContact NE2-OD1 3.39Å; E54-N173 PolarHBondContact OE1-ND2 3.28Å; R169-N173 PolarHBondContact O-N 3.14Å; R169-N173 PolarHBondContact O-OD1 3.05Å; Y170-N173 PolarHBondContact O-N 2.93Å
174G93Very high88.6Confident2 Ų274.6 Ų74.62%0.02137%0.366CS..THydrogen-bonded Turntrans-9713.6-176.400000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.87Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.43Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.34Å; G174-E176 VanDerWaalsContact O-N 3.09Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 2.94Å; G174-T177 PolarHBondContact O-OG1 2.81Å; G174-L178 PolarHBondContact O-N 3.15Å
175K90.8Very high88Confident100 Ų10078.5 Ų78.544%0.43538%0.384SS..Hα-helixtrans-48.7-43.3-169.1-175.3173.4-171.4169.90114.2L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.31Å; L171-K175 PolarHBondContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 3.39Å; K175-T177 PolarHBondContact O-N 2.99Å; K175-Q179 WeakPolarHBondContact O-CB 3.47Å; K175-Q179 PolarHBondContact O-N 2.68Å
176E86.2Confident87.4Confident143 Ų14376.4 Ų76.467%0.66838%0.375SS*.Hα-helixtrans-68.5-19.9-179.7-61.9-168.5165.800114.1G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.34Å; G174-E176 VanDerWaalsContact O-N 3.09Å; E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.32Å; E176-R180 WeakPolarHBondContact O-CG 3.4Å; E176-R180 VanDerWaalsContact O-CZ 3.32Å; E176-R180 PolarHBondContact O-NE 2.98Å
177T85.1Confident86.7Confident92 Ų9279.7 Ų79.756%0.56439%0.394SS*.Hα-helixtrans-110.1-37-176.157.10000113.1G174 K175G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 2.94Å; G174-T177 PolarHBondContact O-OG1 2.81Å; K175-T177 PolarHBondContact O-N 2.99Å
178L83.1Confident85.9Confident10 Ų1085.4 Ų85.45%0.05242%0.422CS..Hα-helixtrans-89.1-27.6-173.2-63.1173.8000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.45Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å; T30-L178 HydrophobicContact CG2-CD2 4.23Å; W50-L178 HydrophobicContact CD2-CD1 4.47Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.37Å; L171-L178 HydrophobicContact CD2-CB 4.39Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; G174-L178 PolarHBondContact O-N 3.15Å
179Q75.6Confident85.1Confident86 Ų8682.2 Ų82.240%0.40242%0.417SS..SBendtrans-102.18.5-175.9-59.1-178.44.400113.7L171 K175L171-Q179 PolarHBondContact O-NE2 2.72Å; K175-Q179 WeakPolarHBondContact O-CB 3.47Å; K175-Q179 PolarHBondContact O-N 2.68Å
180R65Low84.1Confident195 Ų19579.2 Ų79.274%0.73642%0.415SS*.  trans-90.7-2.5174.7-70.6-169.6-175.4164.98.8113.5E176E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.32Å; E176-R180 WeakPolarHBondContact O-CG 3.4Å; E176-R180 VanDerWaalsContact O-CZ 3.32Å; E176-R180 PolarHBondContact O-NE 2.98Å
181A49.1Very low83Confident157 Ų15786.4 Ų86.4100%1.29845%0.453SS*.  trans-91.10178.500000111.5

Retrieved 181 of 181 residues in 163.6 ms (Link to these results)

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