A0A060AJM7_HUMAN Loading...

MHC class I antigen

AlphaFold DB (F2X5U4), UniProt , Accession A0A060AJM7, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.8Very high98.1Very high95 Ų9538.4 Ų38.466%0.66420%0.2SC*.  0146.40-55.70000107.5V102S1-V102 CarbonylContact C-O 3.48Å; S1-V102 WeakPolarHBondContact CA-O 3.5Å; S1-V102 WeakPolarHBondContact CB-O 3.48Å
2H97.4Very high98.1Very high64 Ų6436.8 Ų36.830%0.29619%0.194SC..EExtended strand (participates in β ladder)trans-138.1163.8-177.3-64.9-78.5000110.4D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.35Å; H2-D28 IonicContact CE1-OD2 2.74Å; H2-D28 IonicContact CG-OD2 3.63Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 3.81Å; H2-D28 PolarHBondContact ND1-OD2 2.8Å; H2-D101 CarbonylContact O-C 3.5Å; H2-D101 WeakPolarHBondContact O-CA 3.37Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 3.36Å; H2-V102 PolarHBondContact O-N 2.84Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å
3S98.4Very high97.9Very high12 Ų1240 Ų408%0.08420%0.202CC..EExtended strand (participates in β ladder)trans-137.1148.8178.460.90000111.8R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.82Å; S3-R5 VanDerWaalsContact OG-NH1 3.12Å; S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.18Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 2.69Å; S3-C100 CarbonylContact C-O 3.52Å; S3-C100 WeakPolarHBondContact CA-O 3.33Å; S3-D101 WeakPolarHBondContact CB-OD1 3.16Å
4M98.7Very high97.5Very high1 Ų141.1 Ų41.11%0.00521%0.214CC..EExtended strand (participates in β ladder)trans-122.6126.3166.1-173.8170.659.400108.5Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.22Å; M4-Y6 HydrophobicContact CG-CE2 4.15Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.19Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.28Å; M4-C100 PolarHBondContact N-O 3.48Å; M4-C100 PolarHBondContact O-N 3.41Å; M4-C163 HydrophobicContact CE-CB 4.23Å; M4-C163 WeakPolarHBondContact CE-O 3.4Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; M4-W166 HydrophobicContact CE-CB 4.13Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.42Å; M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.66Å
5R98.7Very high97.1Very high65 Ų6544.3 Ų44.325%0.24526%0.261CS..EExtended strand (participates in β ladder)trans-132.9134.8-179.2-63.3-171.5-176.194.19.7111.7S3 F7 G25 Y26 M97 Y98 D101S3-R5 PolarHBondContact OG-NH1 2.82Å; S3-R5 VanDerWaalsContact OG-NH1 3.12Å; R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.01Å; R5-G25 CarbonylContact O-C 3.48Å; R5-G25 WeakPolarHBondContact O-CA 3.26Å; R5-Y26 PolarHBondContact N-O 3.14Å; R5-Y26 PolarHBondContact O-N 3.24Å; R5-M97 HydrophobicContact CG-SD 4.25Å; R5-Y98 WeakPolarHBondContact CA-O 3.46Å; R5-D101 IonicContact CZ-OD1 3.52Å; R5-D101 IonicContact NH2-OD1 3.69Å; R5-D101 PolarHBondContact NH2-OD1 3.49Å; R5-D101 IonicContact NH2-OD2 3.68Å
6Y98.9Very high96.8Very high9 Ų954.7 Ų54.74%0.03529%0.294CS..EExtended strand (participates in β ladder)trans-110.4136.8169.1-70.7-85.7000110M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.22Å; M4-Y6 HydrophobicContact CG-CE2 4.15Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.31Å; Y6-F32 HydrophobicContact CE1-CZ 4.12Å; Y6-F32 AromaticContact CZ-CZ 3.84Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.27Å; Y6-V33 HydrophobicContact CE1-CG2 3.91Å; Y6-M97 WeakPolarHBondContact O-CA 3.22Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.86Å; Y6-Y98 HydrophobicContact CD2-CE2 3.86Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.8Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 3.03Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å
7F98.9Very high96.4Very high79 Ų7954.8 Ų54.835%0.34631%0.311SS..EExtended strand (participates in β ladder)trans-119.6117.7177.5-59.4-95.2000108.9R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.01Å; F7-T23 VanDerWaalsContact O-CA 3.27Å; F7-T23 WeakPolarHBondContact O-CA 3.47Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.08Å; F7-V24 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.85Å; F7-Y26 HydrophobicContact CE2-CD2 3.85Å; F7-Y26 HydrophobicContact CE2-CE2 4.41Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.43Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.03Å; F7-M97 HydrophobicContact CE1-CG 3.34Å; F7-M97 HydrophobicContact CZ-CG 3.87Å
8H98.8Very high96.3Very high3 Ų356.1 Ų56.11%0.01431%0.314CS..EExtended strand (participates in β ladder)trans-103.4139.2174.8-64-170.2000108.8F21 I22 T23 Y73 Q95 R96 Y98H8-F21 HydrophobicContact CB-CE2 3.89Å; H8-F21 HydrophobicContact CB-CZ 4.12Å; H8-F21 AromaticContact CG-CZ 3.86Å; H8-F21 AromaticContact ND1-CZ 3.74Å; H8-I22 CarbonylContact C-O 3.6Å; H8-I22 WeakPolarHBondContact CA-O 3.41Å; H8-T23 WeakPolarHBondContact CD2-CB 3.21Å; H8-T23 PolarHBondContact CD2-OG1 3.19Å; H8-T23 PolarHBondContact NE2-OG1 3.25Å; H8-Y73 HydrophobicContact CB-CE1 4.02Å; H8-Y73 WeakPolarHBondContact CB-OH 3.42Å; H8-Y73 AromaticContact ND1-CE2 3.76Å; H8-Y73 AromaticContact ND1-CZ 3.67Å; H8-Y73 PolarHBondContact ND1-OH 2.82Å; H8-Q95 CarbonylContact O-C 3.56Å; H8-Q95 VanDerWaalsContact O-CA 3.25Å; H8-Q95 WeakPolarHBondContact O-CA 3.39Å; H8-R96 HydrophobicContact CB-CB 4.17Å; H8-R96 PolarHBondContact N-O 3.48Å; H8-R96 PolarHBondContact O-N 2.85Å; H8-Y98 AromaticContact CD2-CE1 3.96Å; H8-Y98 AromaticContact CE1-CE1 3.64Å; H8-Y98 AromaticContact NE2-CE1 3.49Å; H8-Y98 WeakPolarHBondContact NE2-CE1 3.22Å
9T98.8Very high96.3Very high32 Ų3254.2 Ų54.220%0.19630%0.304CS..EExtended strand (participates in β ladder)trans-137.9122.1174.1-62.80000108.7M11 F21 I22 T93 Q95T9-M11 HydrophobicContact CG2-CG 3.99Å; T9-M11 HydrophobicContact CG2-SD 4.4Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; T9-I22 PolarHBondContact N-O 3.29Å; T9-I22 PolarHBondContact O-N 3.17Å; T9-T93 HydrophobicContact CG2-CG2 3.94Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å
10A98.7Very high96.4Very high1 Ų155.4 Ų55.41%0.00830%0.304CS..EExtended strand (participates in β ladder)trans-117.3127.5172.700000109.6R20 F21 Y73 L77 T93 L94A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; A10-F21 HydrophobicContact CB-CD2 4.17Å; A10-Y73 HydrophobicContact CB-CD1 3.63Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; A10-L77 HydrophobicContact CB-CD1 3.85Å; A10-T93 CarbonylContact O-C 3.55Å; A10-T93 WeakPolarHBondContact O-CA 3.26Å; A10-L94 PolarHBondContact N-O 3.27Å; A10-L94 PolarHBondContact O-N 2.88Å
11M98.5Very high96.5Very high61 Ų6152.8 Ų52.830%0.329%0.29SS..EExtended strand (participates in β ladder)trans-122.5117.6-177.8-58.9171.6-7100109.7T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CG 3.99Å; T9-M11 HydrophobicContact CG2-SD 4.4Å; M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.46Å; M11-R20 HydrophobicContact CE-CB 4.23Å; M11-R20 HydrophobicContact CE-CG 4.28Å; M11-R20 PolarHBondContact N-O 2.94Å; M11-R20 PolarHBondContact O-N 2.93Å; M11-I22 HydrophobicContact CE-CD1 4.29Å; M11-H92 CarbonylContact C-O 3.6Å; M11-H92 WeakPolarHBondContact CA-O 3.11Å; M11-T93 HydrophobicContact CG-CG2 3.98Å
12S97.7Very high96.8Very high19 Ų1949.5 Ų49.513%0.13326%0.264CS..  trans-71.8144.4171.272.40000110.3S91 H92S12-S91 WeakPolarHBondContact O-CB 3.24Å; S12-S91 PolarHBondContact O-OG 2.84Å; S12-H92 PolarHBondContact N-O 3.03Å; S12-H92 PolarHBondContact OG-N 2.85Å; S12-H92 PolarHBondContact OG-O 3.35Å
13R95.6Very high96.9Very high79 Ų7946.4 Ų46.430%0.29825%0.25SC..  trans-13873.7-178.153.1172.7176.9-160.5-11.3111G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.27Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.04Å; R13-R16 HydrophobicContact CG-CB 4.17Å; R13-R16 PolarHBondContact NE-O 3.03Å; R13-R16 VanDerWaalsContact NE-O 3.15Å; R13-R16 PolarHBondContact O-N 2.74Å; R13-E18 VanDerWaalsContact CZ-O 3.29Å; R13-E18 PolarHBondContact NE-O 3.3Å; R13-E18 PolarHBondContact NH2-O 2.76Å; R13-D38 IonicContact CZ-OD1 3.97Å; R13-D38 IonicContact CZ-OD2 3.81Å; R13-D38 IonicContact NH1-OD1 2.76Å; R13-D38 PolarHBondContact NH1-OD1 2.88Å; R13-D38 IonicContact NH1-OD2 3.61Å; R13-D38 PolarHBondContact NH1-OD2 3.45Å; R13-D38 IonicContact NH2-OD1 3.35Å; R13-D38 PolarHBondContact NH2-OD1 3.49Å; R13-D38 IonicContact NH2-OD2 3.68Å
14P91.8Very high96.9Very high56 Ų5647 Ų4736%0.36425%0.253SS..THydrogen-bonded Turntrans-49.5132.8-178.1-26.334.5000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 2.81Å; P14-E88 WeakPolarHBondContact CB-O 3.28Å; P14-E88 VanDerWaalsContact CG-O 3.24Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; P14-G90 WeakPolarHBondContact CG-O 3.2Å
15G91.5Very high96.9Very high89 Ų8946.9 Ų46.992%0.91825%0.252SS*.THydrogen-bonded Turntrans73.80.7-177.500000115.9R13R13-G15 PolarHBondContact O-N 3.27Å
16R92.1Very high96.9Very high210 Ų21047.3 Ų47.379%0.79225%0.254SS*.SBendtrans-124.322.4179.8-58.4-174.9-179.3-177.90.5113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.04Å; R13-R16 HydrophobicContact CG-CB 4.17Å; R13-R16 PolarHBondContact NE-O 3.03Å; R13-R16 VanDerWaalsContact NE-O 3.15Å; R13-R16 PolarHBondContact O-N 2.74Å; P14-R16 PolarHBondContact O-N 2.81Å
17G91.1Very high96.9Very high57 Ų5746.9 Ų46.959%0.58825%0.253SS*.  trans94.9-16217800000114.1
18E94.6Very high96.7Very high77 Ų7744.9 Ų44.936%0.3625%0.245SC..SBendtrans-69.5154.6-177.2-70.1-67.217300112.4R13 R20 R74 R78R13-E18 VanDerWaalsContact CZ-O 3.29Å; R13-E18 PolarHBondContact NE-O 3.3Å; R13-E18 PolarHBondContact NH2-O 2.76Å; E18-R20 PolarHBondContact O-N 3.39Å; E18-R74 VanDerWaalsContact CD-NH1 3.31Å; E18-R74 IonicContact OE1-CZ 3.91Å; E18-R74 IonicContact OE1-NH1 3.97Å; E18-R74 PolarHBondContact OE1-NH1 2.9Å; E18-R74 WeakPolarHBondContact OE2-CD 3.27Å; E18-R74 IonicContact OE2-CZ 3.41Å; E18-R74 IonicContact OE2-NE 2.98Å; E18-R74 PolarHBondContact OE2-NE 3.31Å; E18-R74 IonicContact OE2-NH1 2.71Å; E18-R74 IonicContact OE2-NH2 3.24Å; E18-R78 IonicContact OE1-NH2 3.67Å; E18-R78 IonicContact OE2-NH2 2.63Å
19P96.7Very high96.6Very high20 Ų2052 Ų5213%0.1328%0.283CS..PPolyproline II helixtrans-53.2137.3176.1-2634.9000112.5M11 R74 L77M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.46Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.15Å; P19-L77 HydrophobicContact CB-CD1 3.68Å; P19-L77 HydrophobicContact CG-CD1 3.92Å
20R98.3Very high96.5Very high78 Ų7852.8 Ų52.829%0.29429%0.289SS..EExtended strand (participates in β ladder)trans-80.3131.6172.9-177.8-178.7-175.8-179.7-0.6109.1A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; M11-R20 HydrophobicContact CE-CB 4.23Å; M11-R20 HydrophobicContact CE-CG 4.28Å; M11-R20 PolarHBondContact N-O 2.94Å; M11-R20 PolarHBondContact O-N 2.93Å; E18-R20 PolarHBondContact O-N 3.39Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; R20-D36 IonicContact CZ-OD1 3.7Å; R20-D36 IonicContact CZ-OD2 3.67Å; R20-D36 IonicContact NE-OD1 2.74Å; R20-D36 PolarHBondContact NE-OD1 2.9Å; R20-D36 IonicContact NE-OD2 2.77Å; R20-D36 IonicContact NH2-OD1 3.84Å; R20-D36 PolarHBondContact NH2-OD1 3.49Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 2.9Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.15Å; R20-D38 HydrophobicContact CG-CB 4.27Å; R20-D38 IonicContact NE-OD2 3.41Å
21F98.8Very high96.5Very high2 Ų255.3 Ų55.31%0.00930%0.302CS..EExtended strand (participates in β ladder)trans-115.6129.8175.9179.1-101000110.6H8 T9 A10 T23 F35 S37 N69 T70 Y73H8-F21 HydrophobicContact CB-CE2 3.89Å; H8-F21 HydrophobicContact CB-CZ 4.12Å; H8-F21 AromaticContact CG-CZ 3.86Å; H8-F21 AromaticContact ND1-CZ 3.74Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; A10-F21 HydrophobicContact CB-CD2 4.17Å; F21-T23 HydrophobicContact CE1-CG2 3.8Å; F21-T23 HydrophobicContact CZ-CG2 4.29Å; F21-F35 AromaticContact CD1-CD1 3.99Å; F21-F35 HydrophobicContact CD1-CD1 3.99Å; F21-F35 AromaticContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 4.31Å; F21-S37 PolarHBondContact N-OG 3.03Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 2.89Å; F21-N69 HydrophobicContact CE1-CB 3.91Å; F21-N69 HydrophobicContact CE2-CB 4.28Å; F21-N69 HydrophobicContact CZ-CB 3.63Å; F21-T70 HydrophobicContact CB-CG2 3.98Å; F21-T70 VanDerWaalsContact CD1-OG1 3.31Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.31Å; F21-Y73 HydrophobicContact CD2-CD1 4.38Å; F21-Y73 HydrophobicContact CD2-CD2 4.24Å; F21-Y73 AromaticContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CE2-CD1 4.13Å; F21-Y73 AromaticContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CE1 4.33Å; F21-Y73 AromaticContact CE2-CE2 3.91Å; F21-Y73 HydrophobicContact CE2-CE2 3.91Å; F21-Y73 AromaticContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CZ-CD2 4.48Å; F21-Y73 HydrophobicContact CZ-CE2 4.5Å
22I98.8Very high96.4Very high25 Ų2552.4 Ų52.413%0.12829%0.288CS..EExtended strand (participates in β ladder)trans-127.1135.7175.7-56173.5000107.7H8 T9 M11 R20 V24 F35H8-I22 CarbonylContact C-O 3.6Å; H8-I22 WeakPolarHBondContact CA-O 3.41Å; T9-I22 PolarHBondContact N-O 3.29Å; T9-I22 PolarHBondContact O-N 3.17Å; M11-I22 HydrophobicContact CE-CD1 4.29Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; I22-F35 WeakPolarHBondContact CA-O 3.44Å
23T98.8Very high96.5Very high0 Ų051.5 Ų51.50%028%0.281CS..EExtended strand (participates in β ladder)trans-128.3136.2166.3170.50000110.3F7 H8 F21 R34 F35F7-T23 VanDerWaalsContact O-CA 3.27Å; F7-T23 WeakPolarHBondContact O-CA 3.47Å; H8-T23 WeakPolarHBondContact CD2-CB 3.21Å; H8-T23 PolarHBondContact CD2-OG1 3.19Å; H8-T23 PolarHBondContact NE2-OG1 3.25Å; F21-T23 HydrophobicContact CE1-CG2 3.8Å; F21-T23 HydrophobicContact CZ-CG2 4.29Å; T23-R34 CarbonylContact O-C 3.54Å; T23-R34 WeakPolarHBondContact O-CA 3.3Å; T23-F35 HydrophobicContact CG2-CB 3.62Å; T23-F35 HydrophobicContact CG2-CD1 4.32Å; T23-F35 HydrophobicContact CG2-CG 4.3Å; T23-F35 PolarHBondContact N-O 2.9Å; T23-F35 VanDerWaalsContact N-O 3.07Å; T23-F35 PolarHBondContact O-N 2.77Å
24V98.9Very high96.6Very high23 Ų2351 Ų5114%0.13928%0.279CS..EExtended strand (participates in β ladder)trans-127.4145.4173.3-67.40000109.8Y6 F7 I22 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.31Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.08Å; F7-V24 PolarHBondContact O-N 3.28Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; V24-Y26 HydrophobicContact CB-CE2 4.31Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.91Å; V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 4.02Å; V24-V33 VanDerWaalsContact CA-O 3.32Å; V24-V33 WeakPolarHBondContact CA-O 3.39Å; V24-R34 HydrophobicContact CG1-CB 4.26Å; V24-R34 HydrophobicContact CG1-CG 4.06Å
25G98.8Very high97Very high0 Ų048.4 Ų48.40%026%0.262CS..EExtended strand (participates in β ladder)trans-119.9137.5177.300000111R5 F32 V33R5-G25 CarbonylContact O-C 3.48Å; R5-G25 WeakPolarHBondContact O-CA 3.26Å; G25-F32 WeakPolarHBondContact O-CD1 3.31Å; G25-F32 PolarHBondContact O-N 2.91Å; G25-V33 PolarHBondContact N-O 3.25Å; G25-V33 PolarHBondContact O-N 3.39Å
26Y98.8Very high97.3Very high74 Ų7445.1 Ų45.129%0.2922%0.224SC..EExtended strand (participates in β ladder)trans-120.7139.3176.5-74.9-98.8000110.3M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.19Å; R5-Y26 PolarHBondContact N-O 3.14Å; R5-Y26 PolarHBondContact O-N 3.24Å; F7-Y26 AromaticContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.85Å; F7-Y26 HydrophobicContact CE2-CD2 3.85Å; F7-Y26 HydrophobicContact CE2-CE2 4.41Å; V24-Y26 HydrophobicContact CB-CE2 4.31Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.91Å; Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.39Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; Y26-L31 HydrophobicContact CD1-CB 4.17Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.29Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.47Å; Y26-L31 HydrophobicContact CE2-CB 4.47Å; Y26-L31 HydrophobicContact CE2-CD1 3.78Å
27V98.3Very high97.6Very high0 Ų036.3 Ų36.30%019%0.194CC..EExtended strand (participates in β ladder)trans-109119.2157.5172.10000105.7S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.18Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; V27-D29 PolarHBondContact O-N 2.81Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.33Å; V27-T30 PolarHBondContact O-N 3.01Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.95Å; V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.25Å; V27-W50 HydrophobicContact CG2-CH2 3.8Å; V27-W50 HydrophobicContact CG2-CZ2 4.25Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L178 HydrophobicContact CG1-CD1 4.2Å
28D96.6Very high97.9Very high36 Ų3636.8 Ų36.819%0.19318%0.184CC..THydrogen-bonded Turntrans48.8-123.2-164.4-57.3-39.8000110.3H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.35Å; H2-D28 IonicContact CE1-OD2 2.74Å; H2-D28 IonicContact CG-OD2 3.63Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 3.81Å; H2-D28 PolarHBondContact ND1-OD2 2.8Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 2.69Å
29D95.6Very high98.1Very high152 Ų15234.9 Ų34.981%0.81318%0.181SC*.THydrogen-bonded Turntrans-95.39.4177.8-61.5-50.6000113.1V27V27-D29 PolarHBondContact O-N 2.81Å
30T96.8Very high98Very high50 Ų5041.4 Ų41.431%0.30722%0.22SC..EExtended strand (participates in β ladder)trans-99.1113.1-177.8-58.90000111.8Y26 V27 F32 A48 L178Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.39Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.33Å; V27-T30 PolarHBondContact O-N 3.01Å; T30-F32 PolarHBondContact O-N 3.24Å; T30-A48 HydrophobicContact CG2-CB 4.33Å; T30-L178 HydrophobicContact CG2-CD2 4.47Å
31L98.2Very high98Very high54 Ų5441.6 Ų41.628%0.28323%0.234SC..EExtended strand (participates in β ladder)trans-64.2119.6170.4176.667.5000109.8V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 4.02Å; Y26-L31 HydrophobicContact CD1-CB 4.17Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.29Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.47Å; Y26-L31 HydrophobicContact CE2-CB 4.47Å; Y26-L31 HydrophobicContact CE2-CD1 3.78Å; L31-R47 HydrophobicContact CD2-CB 4.12Å; L31-R47 HydrophobicContact CD2-CG 4.14Å; L31-R47 HydrophobicContact CG-CB 3.82Å; L31-R47 HydrophobicContact CG-CG 4.14Å; L31-R47 CarbonylContact O-C 3.57Å
32F98Very high97.9Very high0 Ų043.3 Ų43.30%025%0.245CC..EExtended strand (participates in β ladder)trans-117.5-22.7-17779.8-84.1000114.6M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; Y6-F32 HydrophobicContact CE1-CZ 4.12Å; Y6-F32 AromaticContact CZ-CZ 3.84Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.27Å; G25-F32 WeakPolarHBondContact O-CD1 3.31Å; G25-F32 PolarHBondContact O-N 2.91Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.95Å; T30-F32 PolarHBondContact O-N 3.24Å; F32-R47 PolarHBondContact O-N 2.95Å; F32-A48 HydrophobicContact CB-CB 4.02Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.26Å; F32-W50 HydrophobicContact CB-CZ3 4.15Å; F32-W50 HydrophobicContact CD1-CH2 4.07Å; F32-W50 AromaticContact CD2-CH2 3.49Å; F32-W50 HydrophobicContact CD2-CH2 3.49Å; F32-W50 VanDerWaalsContact CD2-CH2 3.49Å; F32-W50 HydrophobicContact CD2-CZ2 4.42Å; F32-W50 AromaticContact CD2-CZ3 3.9Å; F32-W50 HydrophobicContact CD2-CZ3 3.9Å; F32-W50 HydrophobicContact CE2-CH2 4.34Å; F32-W50 AromaticContact CG-CH2 3.34Å; F32-W50 HydrophobicContact CG-CH2 3.34Å; F32-W50 AromaticContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ3 4.2Å; F32-I51 HydrophobicContact CD2-CB 4.31Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.13Å; F32-I51 HydrophobicContact CE2-CG1 4.49Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.41Å; F32-Y170 HydrophobicContact CE2-CD2 4.1Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.13Å; F32-Y170 AromaticContact CZ-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CE2 3.7Å
33V98.6Very high97.9Very high0 Ų049.1 Ų49.10%027%0.265CS..EExtended strand (participates in β ladder)trans-143150.8176.2-73.90000112.9Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.91Å; V24-V33 VanDerWaalsContact CA-O 3.32Å; V24-V33 WeakPolarHBondContact CA-O 3.39Å; G25-V33 PolarHBondContact N-O 3.25Å; G25-V33 PolarHBondContact O-N 3.39Å; V33-K44 HydrophobicContact CB-CD 4.32Å; V33-K44 HydrophobicContact CB-CG 4.32Å; V33-K44 HydrophobicContact CG1-CG 4.42Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.47Å; V33-I51 HydrophobicContact CG1-CG1 4.21Å; V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.8Very high97.9Very high67 Ų6749.5 Ų49.525%0.25327%0.267SS..EExtended strand (participates in β ladder)trans-140.5147.4173.9179.3179174.191.64.5111.1T23 V24 D36 K44 E45 R47T23-R34 CarbonylContact O-C 3.54Å; T23-R34 WeakPolarHBondContact O-CA 3.3Å; V24-R34 HydrophobicContact CG1-CB 4.26Å; V24-R34 HydrophobicContact CG1-CG 4.06Å; R34-D36 IonicContact CZ-OD2 3.56Å; R34-D36 IonicContact NH2-OD2 2.71Å; R34-D36 PolarHBondContact NH2-OD2 2.77Å; R34-K44 CarbonylContact O-C 3.58Å; R34-K44 WeakPolarHBondContact O-CA 3.32Å; R34-E45 PolarHBondContact N-O 3.38Å; R34-E45 PolarHBondContact O-N 3.12Å; R34-R47 HydrophobicContact CB-CG 3.9Å
35F98.9Very high97.8Very high2 Ų251 Ų511%0.00927%0.272CS..EExtended strand (participates in β ladder)trans-134.9145.4162.4170.9-81.6000108.9F21 I22 T23 P42 R43 K44 S66 K67F21-F35 AromaticContact CD1-CD1 3.99Å; F21-F35 HydrophobicContact CD1-CD1 3.99Å; F21-F35 AromaticContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.44Å; T23-F35 HydrophobicContact CG2-CB 3.62Å; T23-F35 HydrophobicContact CG2-CD1 4.32Å; T23-F35 HydrophobicContact CG2-CG 4.3Å; T23-F35 PolarHBondContact N-O 2.9Å; T23-F35 VanDerWaalsContact N-O 3.07Å; T23-F35 PolarHBondContact O-N 2.77Å; F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.34Å; F35-K44 HydrophobicContact CB-CD 3.98Å; F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.45Å; F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.25Å
36D98.8Very high97.8Very high20 Ų2053.2 Ų53.211%0.10729%0.287CS..EExtended strand (participates in β ladder)trans-139.2120.1177.6-161.4-29.8000109.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.7Å; R20-D36 IonicContact CZ-OD2 3.67Å; R20-D36 IonicContact NE-OD1 2.74Å; R20-D36 PolarHBondContact NE-OD1 2.9Å; R20-D36 IonicContact NE-OD2 2.77Å; R20-D36 IonicContact NH2-OD1 3.84Å; R20-D36 PolarHBondContact NH2-OD1 3.49Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 2.9Å; R34-D36 IonicContact CZ-OD2 3.56Å; R34-D36 IonicContact NH2-OD2 2.71Å; R34-D36 PolarHBondContact NH2-OD2 2.77Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.91Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.07Å; D36-A39 PolarHBondContact O-N 3.21Å
37S98.4Very high97.8Very high26 Ų2655.6 Ų55.618%0.18230%0.295CS..THydrogen-bonded Turntrans-67.1-20.4-178.369.40000113.4F21F21-S37 PolarHBondContact N-OG 3.03Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 2.89Å
38D97.6Very high97.6Very high67 Ų6755.8 Ų55.836%0.35830%0.297SS..THydrogen-bonded Turntrans-89.6-2.4-179.9-80.97.5000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.97Å; R13-D38 IonicContact CZ-OD2 3.81Å; R13-D38 IonicContact NH1-OD1 2.76Å; R13-D38 PolarHBondContact NH1-OD1 2.88Å; R13-D38 IonicContact NH1-OD2 3.61Å; R13-D38 PolarHBondContact NH1-OD2 3.45Å; R13-D38 IonicContact NH2-OD1 3.35Å; R13-D38 PolarHBondContact NH2-OD1 3.49Å; R13-D38 IonicContact NH2-OD2 3.68Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.15Å; R20-D38 HydrophobicContact CG-CB 4.27Å; R20-D38 IonicContact NE-OD2 3.41Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.91Å
39A97.3Very high97.5Very high37 Ų3757.7 Ų57.731%0.30631%0.312SS..SBendtrans-62.7149.7174.100000110.9D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.07Å; D36-A39 PolarHBondContact O-N 3.21Å; A39-S41 PolarHBondContact O-N 3.05Å; A39-P42 WeakPolarHBondContact O-CD 3.3Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.39Å
40T96.3Very high97.5Very high156 Ų15651.2 Ų51.296%0.95728%0.276SS*.SBendtrans-58.4-33.2177.7-50.90000112.5
41S96.7Very high97.4Very high83 Ų8348.9 Ų48.958%0.5826%0.261SS*.SBendtrans-131.787.2172.1-173.10000109.1A39 R43A39-S41 PolarHBondContact O-N 3.05Å; S41-R43 PolarHBondContact O-N 3.42Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97.4Very high97.3Very high37 Ų3752.3 Ų52.324%0.2428%0.276CS..  trans-64112.9-175.2-23.734.9000112.2F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; A39-P42 WeakPolarHBondContact O-CD 3.3Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.39Å; P42-K67 WeakPolarHBondContact O-CE 3.49Å
43R98.3Very high97.1Very high148 Ų14857.9 Ų57.956%0.55830%0.302SS*.  trans-144.4159.9176.264-176.8174.3-174.6-0.3111.1F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.34Å; S41-R43 PolarHBondContact O-N 3.42Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 3.96Å; R43-T63 HydrophobicContact CB-CG2 4.12Å
44K98.6Very high97Very high8 Ų858.4 Ų58.44%0.03531%0.305CS..  trans-72.8129.1169.6-163.377.9154.5-177.60107.5V33 R34 F35 W59 E62 T63V33-K44 HydrophobicContact CB-CD 4.32Å; V33-K44 HydrophobicContact CB-CG 4.32Å; V33-K44 HydrophobicContact CG1-CG 4.42Å; R34-K44 CarbonylContact O-C 3.58Å; R34-K44 WeakPolarHBondContact O-CA 3.32Å; F35-K44 HydrophobicContact CB-CD 3.98Å; K44-W59 HydrophobicContact CB-CE3 4.23Å; K44-W59 HydrophobicContact CB-CZ3 4.5Å; K44-W59 HydrophobicContact CG-CE3 4.31Å; K44-W59 HydrophobicContact CG-CZ3 4.14Å; K44-E62 HydrophobicContact CB-CB 3.9Å; K44-E62 HydrophobicContact CD-CB 4.38Å; K44-E62 HydrophobicContact CG-CB 3.78Å; K44-T63 PolarHBondContact N-OG1 3.36Å
45E98.3Very high96.9Very high53 Ų5356.7 Ų56.725%0.24831%0.307CS..EExtended strand (participates in β ladder)trans-120.8139.6-173.4-63.2179.9148.500110.6V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.47Å; R34-E45 PolarHBondContact N-O 3.38Å; R34-E45 PolarHBondContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 3.96Å; E45-R47 IonicContact OE2-CZ 2.74Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 3.48Å
46P98.1Very high96.8Very high48 Ų4860.6 Ų60.631%0.31233%0.333SS..EExtended strand (participates in β ladder)trans-66.7145.617229.2-34.4000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.55Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CG-CH2 4.21Å; P46-W59 HydrophobicContact CG-CZ2 4.33Å
47R97.9Very high96.8Very high123 Ų12366.4 Ų66.446%0.46436%0.359SS..  trans-130.6-0.6174.5-60.7-64.5171.3173.1-2.6113L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 4.12Å; L31-R47 HydrophobicContact CD2-CG 4.14Å; L31-R47 HydrophobicContact CG-CB 3.82Å; L31-R47 HydrophobicContact CG-CG 4.14Å; L31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 2.95Å; R34-R47 HydrophobicContact CB-CG 3.9Å; E45-R47 IonicContact OE2-CZ 2.74Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 3.48Å
48A95.4Very high96.8Very high5 Ų565.7 Ų65.74%0.04135%0.353CS..SBendtrans-134.6144.4171.200000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.33Å; F32-A48 HydrophobicContact CB-CB 4.02Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.1Å; A48-W50 PolarHBondContact O-N 3.49Å; A48-I51 WeakPolarHBondContact O-CG2 3.28Å; A48-I51 PolarHBondContact O-N 3.26Å
49P94.5Very high96.8Very high76 Ų7664.3 Ų64.349%0.49434%0.343SS..G310 helixtrans-60.7-34-176.2-26.835.4000114.3I51 E52P49-I51 PolarHBondContact O-N 3.15Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3.14Å
50W93.9Very high96.9Very high16 Ų1668 Ų686%0.06136%0.358CS..G310 helixtrans-71.1-15.6-176.154.3-107.3000113.8V27 F32 A48 Q53 Y170 N173V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.25Å; V27-W50 HydrophobicContact CG2-CH2 3.8Å; V27-W50 HydrophobicContact CG2-CZ2 4.25Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.26Å; F32-W50 HydrophobicContact CB-CZ3 4.15Å; F32-W50 HydrophobicContact CD1-CH2 4.07Å; F32-W50 AromaticContact CD2-CH2 3.49Å; F32-W50 HydrophobicContact CD2-CH2 3.49Å; F32-W50 VanDerWaalsContact CD2-CH2 3.49Å; F32-W50 HydrophobicContact CD2-CZ2 4.42Å; F32-W50 AromaticContact CD2-CZ3 3.9Å; F32-W50 HydrophobicContact CD2-CZ3 3.9Å; F32-W50 HydrophobicContact CE2-CH2 4.34Å; F32-W50 AromaticContact CG-CH2 3.34Å; F32-W50 HydrophobicContact CG-CH2 3.34Å; F32-W50 AromaticContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ3 4.2Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.1Å; A48-W50 PolarHBondContact O-N 3.49Å; W50-Q53 WeakPolarHBondContact O-CG 3.24Å; W50-Y170 HydrophobicContact CE3-CD1 4.43Å; W50-Y170 HydrophobicContact CH2-CD2 4.39Å; W50-Y170 HydrophobicContact CH2-CG 4.02Å; W50-Y170 AromaticContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD2 4.29Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.57Å; W50-Y170 HydrophobicContact CZ3-CG 3.57Å; W50-N173 HydrophobicContact CB-CB 4.41Å; W50-N173 WeakPolarHBondContact CB-O 3.46Å
51I96.4Very high97Very high0 Ų065.9 Ų65.90%033%0.332CS..G310 helixtrans-86.5-18.7174.9-165.471.4000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.31Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.13Å; F32-I51 HydrophobicContact CE2-CG1 4.49Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.41Å; V33-I51 HydrophobicContact CG1-CG1 4.21Å; P46-I51 HydrophobicContact CB-CG2 3.55Å; A48-I51 WeakPolarHBondContact O-CG2 3.28Å; A48-I51 PolarHBondContact O-N 3.26Å; P49-I51 PolarHBondContact O-N 3.15Å; I51-Q53 PolarHBondContact O-N 2.93Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 WeakPolarHBondContact O-CG 3.44Å; I51-E54 PolarHBondContact O-N 3.49Å; I51-Y58 HydrophobicContact CD1-CE1 4.18Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.67Å; I51-W59 HydrophobicContact CG1-CZ2 3.9Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.39Å; I51-Y170 HydrophobicContact CD1-CD1 3.82Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å
52E94.6Very high97Very high126 Ų12662.9 Ų62.959%0.58931%0.309SS*.THydrogen-bonded Turntrans-64.4-20-178.3-64.1179-167.900113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3.14Å; E52-E54 PolarHBondContact O-N 2.77Å
53Q94.1Very high97.1Very high117 Ų11761.8 Ų61.855%0.54730%0.301SS..THydrogen-bonded Turntrans-73.2-13.1175.273.1-173.941.400113.8W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.24Å; I51-Q53 PolarHBondContact O-N 2.93Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 2.89Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 3.47Å
54E96.6Very high97.1Very high12 Ų1259.9 Ų59.96%0.05630%0.299CS..SBendtrans-66.2137.8174.6-65.4-60.9161.700110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 WeakPolarHBondContact O-CG 3.44Å; I51-E54 PolarHBondContact O-N 3.49Å; E52-E54 PolarHBondContact O-N 2.77Å; E54-Y58 HydrophobicContact CB-CD1 3.6Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 4.06Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; E54-W59 PolarHBondContact O-NE1 2.8Å; E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 2.8Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 2.79Å; E54-R169 PolarHBondContact OE1-NH2 2.8Å; E54-R169 IonicContact OE2-CZ 3.71Å; E54-R169 IonicContact OE2-NE 2.69Å; E54-R169 PolarHBondContact OE2-NE 3.21Å; E54-R169 IonicContact OE2-NH2 3.46Å; E54-R169 PolarHBondContact OE2-NH2 2.67Å; E54-N173 PolarHBondContact OE1-ND2 2.71Å
55G96.8Very high97.1Very high30 Ų3063 Ų6331%0.30932%0.315SS..  trans-68.7166.8-175.700000114E57 Y58 W59G55-E57 PolarHBondContact O-N 2.97Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 2.78Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.41Å
56P97.6Very high97.1Very high85 Ų8560.5 Ų60.555%0.55230%0.304SS*.Hα-helixtrans-57.1-33.7-179.623.2-32.4000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.41Å; P56-W59 PolarHBondContact O-N 3.02Å; P56-W59 VanDerWaalsContact O-N 3.16Å; P56-D60 WeakPolarHBondContact O-CB 3.36Å; P56-D60 PolarHBondContact O-N 3.45Å
57E98.1Very high97.1Very high141 Ų14162.8 Ų62.866%0.65931%0.309SS*.Hα-helixtrans-62.4-35179.2-60.478.5-172.500112.4G55 R61G55-E57 PolarHBondContact O-N 2.97Å; E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.11Å; E57-R61 PolarHBondContact O-N 2.63Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y97.9Very high97.1Very high11 Ų1160.5 Ų60.54%0.04331%0.309CS..Hα-helixtrans-64.1-50.4174170.6-93.9000110.2I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.18Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CD1 3.6Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 4.06Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 2.78Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.41Å; Y58-D60 PolarHBondContact O-N 2.74Å; Y58-R61 PolarHBondContact O-N 3.25Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.16Å; Y58-E62 HydrophobicContact CE1-CG 3.94Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CB 2.98Å; Y58-E62 WeakPolarHBondContact O-CG 3.21Å; Y58-E62 PolarHBondContact O-N 3.03Å; Y58-W166 AromaticContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CZ2 4.26Å; Y58-W166 HydrophobicContact CD2-CZ3 4.05Å; Y58-W166 HydrophobicContact CE2-CE3 4.49Å; Y58-W166 AromaticContact CE2-CH2 3.97Å; Y58-W166 HydrophobicContact CE2-CH2 3.97Å; Y58-W166 HydrophobicContact CE2-CZ2 4.46Å; Y58-W166 AromaticContact CE2-CZ3 3.98Å; Y58-W166 HydrophobicContact CE2-CZ3 3.98Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.33Å; Y58-Y170 PolarHBondContact OH-OH 2.99Å
59W98.5Very high97.3Very high38 Ų3861.8 Ų61.814%0.14432%0.315CS..Hα-helixtrans-64.6-39.6-177.5-65.3112.4000112.9V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; K44-W59 HydrophobicContact CB-CE3 4.23Å; K44-W59 HydrophobicContact CB-CZ3 4.5Å; K44-W59 HydrophobicContact CG-CE3 4.31Å; K44-W59 HydrophobicContact CG-CZ3 4.14Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CG-CH2 4.21Å; P46-W59 HydrophobicContact CG-CZ2 4.33Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.67Å; I51-W59 HydrophobicContact CG1-CZ2 3.9Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.39Å; E54-W59 PolarHBondContact O-NE1 2.8Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.41Å; P56-W59 PolarHBondContact O-N 3.02Å; P56-W59 VanDerWaalsContact O-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.03Å; W59-T63 PolarHBondContact O-N 2.74Å; W59-T63 PolarHBondContact O-OG1 2.8Å
60D98.4Very high97.5Very high116 Ų11658.9 Ų58.962%0.6230%0.296SS*.Hα-helixtrans-64.9-45.6176.1-75.8-18.2000111.1P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.36Å; P56-D60 PolarHBondContact O-N 3.45Å; Y58-D60 PolarHBondContact O-N 2.74Å; D60-T63 PolarHBondContact O-N 2.83Å; D60-Q64 WeakPolarHBondContact O-CB 3.07Å; D60-Q64 PolarHBondContact O-N 3.27Å
61R98.3Very high97.7Very high110 Ų11062.3 Ų62.342%0.41531%0.312SS..Hα-helixtrans-62-50.3177.2-171.7-175.972.2-175.82.1111.8E57 Y58 T63 Q64 I65 W166E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.11Å; E57-R61 PolarHBondContact O-N 2.63Å; E57-R61 VanDerWaalsContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 3.25Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.24Å; R61-Q64 PolarHBondContact O-N 2.8Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; R61-I65 HydrophobicContact CG-CD1 4.03Å; R61-I65 WeakPolarHBondContact O-CG1 3.31Å; R61-I65 PolarHBondContact O-N 2.7Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.34Å
62E98.4Very high97.7Very high21 Ų2165.3 Ų65.310%0.09833%0.331CS..Hα-helixtrans-64.7-35-179.7-69.8-55.1124.800112.4K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.9Å; K44-E62 HydrophobicContact CD-CB 4.38Å; K44-E62 HydrophobicContact CG-CB 3.78Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.16Å; Y58-E62 HydrophobicContact CE1-CG 3.94Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CB 2.98Å; Y58-E62 WeakPolarHBondContact O-CG 3.21Å; Y58-E62 PolarHBondContact O-N 3.03Å; E62-S66 WeakPolarHBondContact O-CB 3.43Å; E62-S66 PolarHBondContact O-N 3.18Å; E62-S66 PolarHBondContact O-OG 3.01Å
63T98.7Very high97.9Very high14 Ų1459.6 Ų59.69%0.08630%0.304CS..Hα-helixtrans-63.7-46.6172.6-66.60000110.8R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.12Å; K44-T63 PolarHBondContact N-OG1 3.36Å; W59-T63 WeakPolarHBondContact O-CB 3.03Å; W59-T63 PolarHBondContact O-N 2.74Å; W59-T63 PolarHBondContact O-OG1 2.8Å; D60-T63 PolarHBondContact O-N 2.83Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.24Å; T63-S66 PolarHBondContact O-N 3.07Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.25Å; T63-K67 PolarHBondContact O-N 2.04Å
64Q98.6Very high98.1Very high108 Ų10856.2 Ų56.251%0.50529%0.286SS..Hα-helixtrans-64.9-41.9179.9-172.258.920.700111.8D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.07Å; D60-Q64 PolarHBondContact O-N 3.27Å; R61-Q64 PolarHBondContact O-N 2.8Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 2.87Å; Q64-K67 PolarHBondContact O-N 3.35Å; Q64-T68 PolarHBondContact O-N 3.47Å; Q64-T68 PolarHBondContact O-OG1 3.03Å
65I98.2Very high98.1Very high72 Ų7261 Ų6137%0.36931%0.308SS..Hα-helixtrans-57.7-44.5173.1-70.1166.7000110.6R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.03Å; R61-I65 WeakPolarHBondContact O-CG1 3.31Å; R61-I65 PolarHBondContact O-N 2.7Å; I65-K67 PolarHBondContact O-N 3.41Å; I65-T68 PolarHBondContact O-N 3.04Å; I65-N69 WeakPolarHBondContact O-CB 3.38Å; I65-N69 PolarHBondContact O-N 3.43Å; I65-N69 PolarHBondContact O-ND2 2.99Å
66S98.6Very high98.2Very high2 Ų261.4 Ų61.41%0.01431%0.306CS..Hα-helixtrans-65.7-36.5179.2-58.20000112.7F35 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.45Å; E62-S66 WeakPolarHBondContact O-CB 3.43Å; E62-S66 PolarHBondContact O-N 3.18Å; E62-S66 PolarHBondContact O-OG 3.01Å; T63-S66 PolarHBondContact O-N 3.07Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 2.87Å; S66-N69 PolarHBondContact O-N 3.2Å; S66-T70 PolarHBondContact O-N 3.44Å; S66-T70 PolarHBondContact O-OG1 2.86Å
67K98.3Very high98.2Very high96 Ų9657.7 Ų57.742%0.41728%0.282SS..Hα-helixtrans-66.7-43.7173.5-73.4176.6178.4175.80112.1F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.25Å; P42-K67 WeakPolarHBondContact O-CE 3.49Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.25Å; T63-K67 PolarHBondContact O-N 2.04Å; Q64-K67 PolarHBondContact O-N 3.35Å; I65-K67 PolarHBondContact O-N 3.41Å; K67-T70 WeakPolarHBondContact O-CB 3.49Å; K67-T70 PolarHBondContact O-N 2.97Å; K67-Q71 PolarHBondContact O-N 2.82Å
68T98.4Very high98.2Very high75 Ų7557.5 Ų57.546%0.4628%0.275SS..Hα-helixtrans-60.2-47.3173.8-60.90000110.7Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.47Å; Q64-T68 PolarHBondContact O-OG1 3.03Å; I65-T68 PolarHBondContact O-N 3.04Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 2.83Å; T68-Q71 PolarHBondContact O-N 3Å; T68-T72 PolarHBondContact O-N 3.38Å; T68-T72 PolarHBondContact O-OG1 3Å
69N98.3Very high98.1Very high32 Ų3260.8 Ų60.817%0.17129%0.293CS..Hα-helixtrans-59.1-36.4176.6-76.2-34.6000112.4F21 I65 S66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 3.91Å; F21-N69 HydrophobicContact CE2-CB 4.28Å; F21-N69 HydrophobicContact CZ-CB 3.63Å; I65-N69 WeakPolarHBondContact O-CB 3.38Å; I65-N69 PolarHBondContact O-N 3.43Å; I65-N69 PolarHBondContact O-ND2 2.99Å; S66-N69 PolarHBondContact O-N 3.2Å; N69-Q71 PolarHBondContact O-N 2.9Å; N69-T72 PolarHBondContact O-N 2.85Å; N69-Y73 HydrophobicContact CB-CD2 4.38Å; N69-Y73 HydrophobicContact CB-CE2 4.48Å; N69-Y73 WeakPolarHBondContact O-CB 3.16Å; N69-Y73 WeakPolarHBondContact O-CD2 3.38Å; N69-Y73 PolarHBondContact O-N 3.02Å
70T98.4Very high98.1Very high15 Ų1559.3 Ų59.39%0.09229%0.288CS..Hα-helixtrans-56.6-39.6175.4-590000111.7F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.98Å; F21-T70 VanDerWaalsContact CD1-OG1 3.31Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.31Å; S66-T70 PolarHBondContact O-N 3.44Å; S66-T70 PolarHBondContact O-OG1 2.86Å; K67-T70 WeakPolarHBondContact O-CB 3.49Å; K67-T70 PolarHBondContact O-N 2.97Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 2.83Å; T70-R74 WeakPolarHBondContact O-CB 3.41Å; T70-R74 PolarHBondContact O-N 3.07Å
71Q98Very high98.1Very high88 Ų8857 Ų5741%0.41127%0.271SS..Hα-helixtrans-74-45.2176.3-57.3-53.2-39.600111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.82Å; T68-Q71 PolarHBondContact O-N 3Å; N69-Q71 PolarHBondContact O-N 2.9Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 3.06Å; Q71-R74 WeakPolarHBondContact O-CB 3.33Å; Q71-R74 PolarHBondContact O-N 2.86Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; Q71-R74 VanDerWaalsContact OE1-NH1 3.17Å; Q71-E75 PolarHBondContact O-N 2.94Å; Q71-E75 VanDerWaalsContact O-N 3.08Å
72T98Very high98Very high63 Ų6353.8 Ų53.839%0.38727%0.272SS..Hα-helixtrans-58-41.8178.4-55.60000112.3T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.38Å; T68-T72 PolarHBondContact O-OG1 3Å; N69-T72 PolarHBondContact O-N 2.85Å; T72-E75 PolarHBondContact O-N 2.86Å; T72-S76 WeakPolarHBondContact O-CB 3.19Å; T72-S76 PolarHBondContact O-N 3.4Å; T72-S76 PolarHBondContact O-OG 2.8Å
73Y98.3Very high98Very high6 Ų655.4 Ų55.42%0.02428%0.277CS..Hα-helixtrans-73.4-31.6179.5-83.7-107.5000112.5H8 A10 F21 N69 Q71 S76 L77 L94 R96H8-Y73 HydrophobicContact CB-CE1 4.02Å; H8-Y73 WeakPolarHBondContact CB-OH 3.42Å; H8-Y73 AromaticContact ND1-CE2 3.76Å; H8-Y73 AromaticContact ND1-CZ 3.67Å; H8-Y73 PolarHBondContact ND1-OH 2.82Å; A10-Y73 HydrophobicContact CB-CD1 3.63Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; F21-Y73 HydrophobicContact CD2-CD1 4.38Å; F21-Y73 HydrophobicContact CD2-CD2 4.24Å; F21-Y73 AromaticContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CE2-CD1 4.13Å; F21-Y73 AromaticContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CE1 4.33Å; F21-Y73 AromaticContact CE2-CE2 3.91Å; F21-Y73 HydrophobicContact CE2-CE2 3.91Å; F21-Y73 AromaticContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CZ-CD2 4.48Å; F21-Y73 HydrophobicContact CZ-CE2 4.5Å; N69-Y73 HydrophobicContact CB-CD2 4.38Å; N69-Y73 HydrophobicContact CB-CE2 4.48Å; N69-Y73 WeakPolarHBondContact O-CB 3.16Å; N69-Y73 WeakPolarHBondContact O-CD2 3.38Å; N69-Y73 PolarHBondContact O-N 3.02Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 3.06Å; Y73-S76 PolarHBondContact O-N 2.89Å; Y73-L77 WeakPolarHBondContact O-CB 3.26Å; Y73-L77 WeakPolarHBondContact O-CG 3.37Å; Y73-L77 PolarHBondContact O-N 2.9Å; Y73-L94 HydrophobicContact CD1-CB 4.47Å; Y73-L94 HydrophobicContact CD1-CD2 3.69Å; Y73-L94 HydrophobicContact CD1-CG 3.96Å; Y73-L94 HydrophobicContact CE1-CD2 4.04Å; Y73-L94 HydrophobicContact CE1-CG 4.05Å; Y73-R96 HydrophobicContact CE1-CB 4.43Å; Y73-R96 WeakPolarHBondContact OH-CB 3.1Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å
74R97.9Very high97.9Very high46 Ų4657.9 Ų57.917%0.17429%0.285CS..Hα-helixtrans-60-47171.4176.4-168.7-57-168.4-3.6111.2E18 P19 T70 Q71 L77 R78E18-R74 VanDerWaalsContact CD-NH1 3.31Å; E18-R74 IonicContact OE1-CZ 3.91Å; E18-R74 IonicContact OE1-NH1 3.97Å; E18-R74 PolarHBondContact OE1-NH1 2.9Å; E18-R74 WeakPolarHBondContact OE2-CD 3.27Å; E18-R74 IonicContact OE2-CZ 3.41Å; E18-R74 IonicContact OE2-NE 2.98Å; E18-R74 PolarHBondContact OE2-NE 3.31Å; E18-R74 IonicContact OE2-NH1 2.71Å; E18-R74 IonicContact OE2-NH2 3.24Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.15Å; T70-R74 WeakPolarHBondContact O-CB 3.41Å; T70-R74 PolarHBondContact O-N 3.07Å; Q71-R74 WeakPolarHBondContact O-CB 3.33Å; Q71-R74 PolarHBondContact O-N 2.86Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; Q71-R74 VanDerWaalsContact OE1-NH1 3.17Å; R74-L77 PolarHBondContact O-N 3.3Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 2.71Å
75E97.6Very high97.9Very high113 Ų11359.9 Ų59.953%0.52830%0.3SS..Hα-helixtrans-66.1-41175.7-68.7178-178.900111.8Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.94Å; Q71-E75 VanDerWaalsContact O-N 3.08Å; T72-E75 PolarHBondContact O-N 2.86Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 3.45Å; E75-R78 WeakPolarHBondContact O-CB 3.34Å; E75-R78 PolarHBondContact O-N 2.77Å; E75-R78 VanDerWaalsContact O-N 3.11Å; E75-N79 PolarHBondContact O-N 3.01Å; E75-N79 PolarHBondContact O-ND2 3.21Å
76S98.1Very high97.8Very high37 Ų3759.3 Ų59.326%0.25930%0.295SS..Hα-helixtrans-60.2-42.4177.2-59.40000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.19Å; T72-S76 PolarHBondContact O-N 3.4Å; T72-S76 PolarHBondContact O-OG 2.8Å; Y73-S76 PolarHBondContact O-N 2.89Å; S76-R78 VanDerWaalsContact C-N 3.33Å; S76-R78 PolarHBondContact O-N 3.46Å; S76-N79 PolarHBondContact O-N 2.87Å; S76-L80 WeakPolarHBondContact O-CB 3.47Å; S76-L80 VanDerWaalsContact O-CG 3.27Å; S76-L80 WeakPolarHBondContact O-CG 3.4Å; S76-L80 PolarHBondContact O-N 3.24Å
77L98.3Very high97.6Very high8 Ų863 Ų634%0.04232%0.321CS..Hα-helixtrans-60.9-39.3174.3-77.3167.6000112.3A10 P19 Y73 R74 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.85Å; P19-L77 HydrophobicContact CB-CD1 3.68Å; P19-L77 HydrophobicContact CG-CD1 3.92Å; Y73-L77 WeakPolarHBondContact O-CB 3.26Å; Y73-L77 WeakPolarHBondContact O-CG 3.37Å; Y73-L77 PolarHBondContact O-N 2.9Å; R74-L77 PolarHBondContact O-N 3.3Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 3.45Å; L77-R81 WeakPolarHBondContact O-CB 3.34Å; L77-R81 PolarHBondContact O-N 3.26Å; L77-R81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; L77-L94 HydrophobicContact CD2-CB 3.72Å; L77-L94 HydrophobicContact CG-CB 4.21Å; L77-Y117 HydrophobicContact CD2-CE2 4.07Å
78R96.6Very high97.3Very high137 Ų13765 Ų6552%0.51733%0.332SS..Hα-helixtrans-65.4-43175.7-67.8175.3-174.7167.41.4111.6E18 R74 E75 S76 G82E18-R78 IonicContact OE1-NH2 3.67Å; E18-R78 IonicContact OE2-NH2 2.63Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 2.71Å; E75-R78 WeakPolarHBondContact O-CB 3.34Å; E75-R78 PolarHBondContact O-N 2.77Å; E75-R78 VanDerWaalsContact O-N 3.11Å; S76-R78 VanDerWaalsContact C-N 3.33Å; S76-R78 PolarHBondContact O-N 3.46Å; R78-G82 PolarHBondContact O-N 2.73Å
79N97.4Very high97Very high80 Ų8065.5 Ų65.543%0.42834%0.344SS..Hα-helixtrans-63.8-47.8177.7-72.4-28.3000111.8E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.01Å; E75-N79 PolarHBondContact O-ND2 3.21Å; S76-N79 PolarHBondContact O-N 2.87Å; N79-R81 PolarHBondContact O-N 3.12Å; N79-G82 WeakPolarHBondContact O-CA 3.37Å; N79-G82 PolarHBondContact O-N 3.42Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 WeakPolarHBondContact O-CD1 3.17Å; N79-Y83 PolarHBondContact O-N 3.16Å
80L97.9Very high96.7Very high7 Ų765 Ų654%0.03735%0.346CS..Hα-helixtrans-60.6-46.3179.8-71.8166.9000111.3S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.47Å; S76-L80 VanDerWaalsContact O-CG 3.27Å; S76-L80 WeakPolarHBondContact O-CG 3.4Å; S76-L80 PolarHBondContact O-N 3.24Å; L80-G82 PolarHBondContact O-N 2.93Å; L80-Y83 HydrophobicContact CD2-CD2 4.46Å; L80-Y83 PolarHBondContact O-N 3.49Å; L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.5Å; L80-Y84 PolarHBondContact O-N 3.1Å; L80-L94 HydrophobicContact CD1-CB 4.33Å; L80-L94 HydrophobicContact CD1-CD1 3.68Å; L80-L94 HydrophobicContact CD1-CD2 3.84Å; L80-L94 HydrophobicContact CD1-CG 4.15Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.89Å; L80-Y117 HydrophobicContact CD1-CG 4.08Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y117 HydrophobicContact CG-CE2 4.48Å; L80-Y122 HydrophobicContact CD2-CD1 4.32Å; L80-Y122 HydrophobicContact CD2-CD2 4.26Å; L80-Y122 HydrophobicContact CD2-CE1 3.69Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.43Å
81R97.1Very high96.6Very high68 Ų6868.1 Ų68.126%0.25737%0.369SS..Hα-helixtrans-52.7-41.8174.1-172.6-173.866.416811.4111.8L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.34Å; L77-R81 PolarHBondContact O-N 3.26Å; L77-R81 VanDerWaalsContact O-N 3.08Å; N79-R81 PolarHBondContact O-N 3.12Å; R81-N85 PolarHBondContact O-N 3.23Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.41Å; R81-Q86 PolarHBondContact O-N 3.43Å; R81-E88 IonicContact CZ-OE1 2.8Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.6Å; R81-E88 PolarHBondContact NH1-OE1 2.8Å; R81-E88 IonicContact NH2-OE1 3.45Å; R81-E88 PolarHBondContact NH2-OE1 2.91Å
82G97.1Very high96.6Very high42 Ų4264.8 Ų64.843%0.43335%0.353SS..Hα-helixtrans-65.8-43.7174.800000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.73Å; N79-G82 WeakPolarHBondContact O-CA 3.37Å; N79-G82 PolarHBondContact O-N 3.42Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 2.93Å; G82-Y84 PolarHBondContact O-N 3.2Å; G82-N85 PolarHBondContact O-N 2.9Å; G82-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-OD1 2.9Å
83Y97.9Very high96.7Very high54 Ų5463.5 Ų63.521%0.21235%0.346CS..Hα-helixtrans-62.6-33.8179.3-62.5-9.8000112.6N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.17Å; N79-Y83 PolarHBondContact O-N 3.16Å; L80-Y83 HydrophobicContact CD2-CD2 4.46Å; L80-Y83 PolarHBondContact O-N 3.49Å; Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CB 4.41Å; Y83-I141 HydrophobicContact CD2-CD1 4.5Å; Y83-I141 HydrophobicContact CD2-CG2 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.1Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.12Å; Y83-K145 PolarHBondContact OH-NZ 3.33Å
84Y97.8Very high96.7Very high66 Ų6663.4 Ų63.426%0.25935%0.345SS..THydrogen-bonded Turntrans-944.3177.7-68-76.7000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.5Å; L80-Y84 PolarHBondContact O-N 3.1Å; G82-Y84 PolarHBondContact O-N 3.2Å; Y84-Q86 PolarHBondContact O-N 3.2Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.42Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.35Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.26Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 2.96Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; Y84-A138 HydrophobicContact CD1-CB 4.06Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.56Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 HydrophobicContact CG-CB 4.46Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.8Very high96.7Very high151 Ų15164.9 Ų64.981%0.80735%0.354SS*.THydrogen-bonded Turntrans50.839.4-176.8-59.3-54.5000113.5R81 G82R81-N85 PolarHBondContact O-N 3.23Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 2.9Å; G82-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-OD1 2.9Å
86Q96.9Very high96.8Very high59 Ų5961 Ų6128%0.27633%0.334SS..  trans-86.4150.8-176.1-71.5166.7-31.300112R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.41Å; R81-Q86 PolarHBondContact O-N 3.43Å; Y84-Q86 PolarHBondContact O-N 3.2Å; Q86-H92 PolarHBondContact NE2-CE1 3.2Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-ND1 3.19Å; Q86-Y117 PolarHBondContact OE1-OH 3.01Å
87S95.1Very high96.8Very high79 Ų7960.1 Ų60.155%0.55233%0.327SS*.  trans-68.7156.5-179.878.60000113.1A89 G90S87-A89 PolarHBondContact O-N 2.84Å; S87-G90 PolarHBondContact O-N 3.07Å
88E91.4Very high96.8Very high138 Ų13861 Ų6165%0.64533%0.329SS*.THydrogen-bonded Turntrans-70.8-20176.6-52.2-146.7118.500114.3P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.28Å; P14-E88 VanDerWaalsContact CG-O 3.24Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; R81-E88 IonicContact CZ-OE1 2.8Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.6Å; R81-E88 PolarHBondContact NH1-OE1 2.8Å; R81-E88 IonicContact NH2-OE1 3.45Å; R81-E88 PolarHBondContact NH2-OE1 2.91Å; E88-G90 VanDerWaalsContact C-N 3.29Å
89A92Very high97Very high87 Ų8754.4 Ų54.472%0.71931%0.305SS*.THydrogen-bonded Turntrans-78-15.1-17900000112.9S87S87-A89 PolarHBondContact O-N 2.84Å
90G92.5Very high97Very high21 Ų2150.6 Ų50.622%0.21629%0.285CS..  trans-74.1133.4-179.600000113P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.2Å; S87-G90 PolarHBondContact O-N 3.07Å; E88-G90 VanDerWaalsContact C-N 3.29Å; G90-H92 PolarHBondContact O-CD2 2.94Å
91S96.6Very high97.1Very high81 Ų8151.7 Ų51.757%0.56629%0.29SS*.  trans-84.4132.7164.4-179.80000108.8S12S12-S91 WeakPolarHBondContact O-CB 3.24Å; S12-S91 PolarHBondContact O-OG 2.84Å
92H98.3Very high97.1Very high17 Ų1748.6 Ų48.68%0.07928%0.279CS..  trans-133.4149.4-174-63.6-73.2000110.5M11 S12 L77 Q86 G90 Y117 D118M11-H92 CarbonylContact C-O 3.6Å; M11-H92 WeakPolarHBondContact CA-O 3.11Å; S12-H92 PolarHBondContact N-O 3.03Å; S12-H92 PolarHBondContact OG-N 2.85Å; S12-H92 PolarHBondContact OG-O 3.35Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; Q86-H92 PolarHBondContact NE2-CE1 3.2Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-ND1 3.19Å; G90-H92 PolarHBondContact O-CD2 2.94Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.4Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 2.88Å; H92-D118 WeakPolarHBondContact CA-OD1 3.14Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.26Å; H92-D118 IonicContact CG-OD1 3.22Å; H92-D118 IonicContact CG-OD2 3.3Å; H92-D118 IonicContact ND1-OD1 2.9Å; H92-D118 IonicContact ND1-OD2 3.57Å; H92-D118 PolarHBondContact ND1-OD2 3.34Å
93T98.6Very high97.1Very high37 Ų3746.8 Ų46.823%0.22726%0.26CS..EExtended strand (participates in β ladder)trans-124127.4-178.3-55.90000110.8T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.94Å; A10-T93 CarbonylContact O-C 3.55Å; A10-T93 WeakPolarHBondContact O-CA 3.26Å; M11-T93 HydrophobicContact CG-CG2 3.98Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 WeakPolarHBondContact O-CA 3.24Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; T93-D118 PolarHBondContact N-OD1 2.89Å; T93-D118 PolarHBondContact O-N 3.4Å
94L98.8Very high97Very high4 Ų450 Ų502%0.02129%0.288CS..EExtended strand (participates in β ladder)trans-110.8125.2169.9175.260.6000108.8A10 Y73 L77 L80 Y115 A116 Y117A10-L94 PolarHBondContact N-O 3.27Å; A10-L94 PolarHBondContact O-N 2.88Å; Y73-L94 HydrophobicContact CD1-CB 4.47Å; Y73-L94 HydrophobicContact CD1-CD2 3.69Å; Y73-L94 HydrophobicContact CD1-CG 3.96Å; Y73-L94 HydrophobicContact CE1-CD2 4.04Å; Y73-L94 HydrophobicContact CE1-CG 4.05Å; L77-L94 HydrophobicContact CD2-CB 3.72Å; L77-L94 HydrophobicContact CG-CB 4.21Å; L80-L94 HydrophobicContact CD1-CB 4.33Å; L80-L94 HydrophobicContact CD1-CD1 3.68Å; L80-L94 HydrophobicContact CD1-CD2 3.84Å; L80-L94 HydrophobicContact CD1-CG 4.15Å; L94-Y115 HydrophobicContact CD1-CD1 4.1Å; L94-A116 WeakPolarHBondContact CD1-O 3.21Å; L94-Y117 HydrophobicContact CB-CD2 4.42Å
95Q98.8Very high96.8Very high76 Ų7651.2 Ų51.236%0.35530%0.299SS..EExtended strand (participates in β ladder)trans-118.7149.8177.8-58.8179-79.400110.5H8 T9 T93 Y115 A116H8-Q95 CarbonylContact O-C 3.56Å; H8-Q95 VanDerWaalsContact O-CA 3.25Å; H8-Q95 WeakPolarHBondContact O-CA 3.39Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.48Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 3.48Å; Q95-A116 PolarHBondContact O-N 3.47Å
96R98.8Very high96.6Very high31 Ų3144.7 Ų44.712%0.11727%0.267CS..EExtended strand (participates in β ladder)trans-136.4135.9169.7-174-166.1-174.6-155.820.7109.7F7 H8 Y73 Y98 N113 Q114 Y115F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.43Å; H8-R96 HydrophobicContact CB-CB 4.17Å; H8-R96 PolarHBondContact N-O 3.48Å; H8-R96 PolarHBondContact O-N 2.85Å; Y73-R96 HydrophobicContact CE1-CB 4.43Å; Y73-R96 WeakPolarHBondContact OH-CB 3.1Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å; R96-Y98 HydrophobicContact CG-CD1 4.26Å; R96-N113 PolarHBondContact NE-OD1 3.27Å; R96-N113 PolarHBondContact NH2-ND2 2.98Å; R96-N113 PolarHBondContact NH2-OD1 3.23Å; R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.22Å; R96-Q114 WeakPolarHBondContact CA-O 3.45Å; R96-Y115 HydrophobicContact CB-CD1 3.78Å; R96-Y115 HydrophobicContact CB-CE1 3.74Å; R96-Y115 HydrophobicContact CB-CG 4.38Å; R96-Y115 VanDerWaalsContact CD-CZ 3.4Å; R96-Y115 WeakPolarHBondContact CD-OH 3.24Å; R96-Y115 HydrophobicContact CG-CD1 3.94Å; R96-Y115 HydrophobicContact CG-CD2 4.23Å; R96-Y115 HydrophobicContact CG-CE1 3.66Å; R96-Y115 HydrophobicContact CG-CE2 3.95Å; R96-Y115 HydrophobicContact CG-CG 4.23Å; R96-Y115 PolarHBondContact NE-OH 3.1Å; R96-Y115 VanDerWaalsContact NE-OH 3.1Å
97M98.8Very high96.6Very high20 Ų2049.9 Ų49.910%0.09928%0.284CS..EExtended strand (participates in β ladder)trans-114.7131.4162.7-172.5-76.5-69.700108.6R5 Y6 F7 H112 N113 Q114R5-M97 HydrophobicContact CG-SD 4.25Å; Y6-M97 WeakPolarHBondContact O-CA 3.22Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.03Å; F7-M97 HydrophobicContact CE1-CG 3.34Å; F7-M97 HydrophobicContact CZ-CG 3.87Å; M97-H112 HydrophobicContact CE-CB 3.74Å; M97-H112 HydrophobicContact SD-CB 3.99Å; M97-N113 WeakPolarHBondContact O-CA 3.49Å; M97-Q114 HydrophobicContact CB-CG 3.94Å; M97-Q114 HydrophobicContact CE-CG 4.02Å; M97-Q114 PolarHBondContact N-O 3.04Å; M97-Q114 PolarHBondContact O-N 3.23Å
98Y98.8Very high96.8Very high25 Ų2548.4 Ų48.410%0.09827%0.27CS..EExtended strand (participates in β ladder)trans-146.6155.4171.270.7-78.7000110.7R5 Y6 H8 R96 H112 N113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.86Å; Y6-Y98 HydrophobicContact CD2-CE2 3.86Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.8Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 3.03Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å; H8-Y98 AromaticContact CD2-CE1 3.96Å; H8-Y98 AromaticContact CE1-CE1 3.64Å; H8-Y98 AromaticContact NE2-CE1 3.49Å; H8-Y98 WeakPolarHBondContact NE2-CE1 3.22Å; R96-Y98 HydrophobicContact CG-CD1 4.26Å; Y98-H112 WeakPolarHBondContact CA-O 3.3Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.49Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.48Å; Y98-Y158 AromaticContact CD2-CE1 3.87Å; Y98-Y158 HydrophobicContact CD2-CE1 3.87Å; Y98-Y158 AromaticContact CE2-CE1 3.87Å; Y98-Y158 HydrophobicContact CE2-CE1 3.87Å
99G98.8Very high97.1Very high0 Ų047.3 Ų47.30%027%0.268CS..EExtended strand (participates in β ladder)trans164.1179.5-172.100000113.2M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.28Å; G99-H112 PolarHBondContact N-O 2.79Å; G99-H112 PolarHBondContact O-N 3.44Å; G99-L159 WeakPolarHBondContact O-CD2 3.5Å
100C98.8Very high97.4Very high0 Ų047.7 Ų47.70%025%0.251CS..EExtended strand (participates in β ladder)trans-132.3144.2179.949.80000110.5S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.52Å; S3-C100 WeakPolarHBondContact CA-O 3.33Å; M4-C100 PolarHBondContact N-O 3.48Å; M4-C100 PolarHBondContact O-N 3.41Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.11Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.39Å; C100-C163 PolarHBondContact N-SG 2.88Å; C100-C163 WeakPolarHBondContact SG-CB 3.43Å; C100-C163 PolarHBondContact SG-O 2.8Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.06Å
101D98.6Very high97.7Very high30 Ų3046.9 Ų46.916%0.1624%0.243CC..EExtended strand (participates in β ladder)trans-106.4136.2168.4-54.4-36.6000108.6H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.5Å; H2-D101 WeakPolarHBondContact O-CA 3.37Å; S3-D101 WeakPolarHBondContact CB-OD1 3.16Å; R5-D101 IonicContact CZ-OD1 3.52Å; R5-D101 IonicContact NH2-OD1 3.69Å; R5-D101 PolarHBondContact NH2-OD1 3.49Å; R5-D101 IonicContact NH2-OD2 3.68Å; D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 PolarHBondContact O-N 3.41Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 3.24Å; D101-R110 PolarHBondContact O-N 2.89Å; D101-H112 IonicContact OD1-NE2 2.94Å; D101-H112 IonicContact OD2-CD2 3.67Å; D101-H112 IonicContact OD2-CE1 2.67Å; D101-H112 IonicContact OD2-NE2 2.8Å; D101-H112 PolarHBondContact OD2-NE2 2.9Å
102V98.4Very high97.8Very high2 Ų244.2 Ų44.21%0.01222%0.221CC..EExtended strand (participates in β ladder)trans-121.6144.5178.5-60.40000112.1S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.48Å; S1-V102 WeakPolarHBondContact CA-O 3.5Å; S1-V102 WeakPolarHBondContact CB-O 3.48Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 3.36Å; H2-V102 PolarHBondContact O-N 2.84Å; V102-R107 CarbonylContact C-O 3.42Å; V102-R107 WeakPolarHBondContact CA-O 3.34Å; V102-R107 WeakPolarHBondContact CB-O 3.38Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.29Å
103G97.2Very high97.8Very high4 Ų443.6 Ų43.64%0.04122%0.218CC..  trans-76175.9177.500000112.5D105 G106 R107 L109G103-D105 PolarHBondContact O-N 2.87Å; G103-G106 WeakPolarHBondContact O-CA 3.49Å; G103-G106 PolarHBondContact O-N 2.84Å; G103-R107 PolarHBondContact N-O 2.85Å; G103-L109 VanDerWaalsContact CA-CD1 3.48Å
104P94.5Very high97.8Very high123 Ų12346.1 Ų46.180%0.79923%0.228SC*.THydrogen-bonded Turntrans-59.9-25.9174.1-22.334.1000113.5G106P104-G106 PolarHBondContact O-N 2.83Å
105D94.4Very high97.8Very high91 Ų9148.6 Ų48.649%0.48724%0.237SC..THydrogen-bonded Turntrans-81.14.4173.870.8-17.4000113.1G103 R107G103-D105 PolarHBondContact O-N 2.87Å; D105-R107 PolarHBondContact O-N 3.1Å; D105-R107 WeakPolarHBondContact OD1-CB 3.17Å; D105-R107 PolarHBondContact OD1-N 3.2Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.33Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; D105-R107 IonicContact OD2-CZ 3.59Å; D105-R107 IonicContact OD2-NE 3.85Å; D105-R107 IonicContact OD2-NH1 3.57Å; D105-R107 PolarHBondContact OD2-NH1 3.37Å
106G93.3Very high97.8Very high14 Ų1445.8 Ų45.814%0.14423%0.227CC..SBendtrans72.51.9-178.900000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.49Å; G103-G106 PolarHBondContact O-N 2.84Å; P104-G106 PolarHBondContact O-N 2.83Å; G106-V164 WeakPolarHBondContact O-CG1 3.43Å; G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.27Å; G106-R168 PolarHBondContact O-NE 2.65Å; G106-R168 PolarHBondContact O-NH2 3.2Å
107R96.8Very high97.8Very high167 Ų16744.8 Ų44.863%0.6322%0.223SC*.  trans-79.4152.4179.6-65.4-171177.9111.4-6.5111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.42Å; V102-R107 WeakPolarHBondContact CA-O 3.34Å; V102-R107 WeakPolarHBondContact CB-O 3.38Å; G103-R107 PolarHBondContact N-O 2.85Å; D105-R107 PolarHBondContact O-N 3.1Å; D105-R107 WeakPolarHBondContact OD1-CB 3.17Å; D105-R107 PolarHBondContact OD1-N 3.2Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.33Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; D105-R107 IonicContact OD2-CZ 3.59Å; D105-R107 IonicContact OD2-NE 3.85Å; D105-R107 IonicContact OD2-NH1 3.57Å; D105-R107 PolarHBondContact OD2-NH1 3.37Å; R107-L109 PolarHBondContact O-N 2.84Å
108L98.3Very high97.8Very high49 Ų4947 Ų4726%0.25724%0.235SC..EExtended strand (participates in β ladder)trans-58.4124.4174.6-175.970.1000109.9C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.35Å; L108-L129 HydrophobicContact CD2-CD1 4.16Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.65Å; L108-V164 HydrophobicContact CB-CG2 4.03Å; L108-V164 HydrophobicContact CD1-CG2 3.94Å
109L97.9Very high97.7Very high114 Ų11448.6 Ų48.660%0.59726%0.26SS*.EExtended strand (participates in β ladder)trans-95-43.4168.3-68.9177.6000111D101 G103 R107D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 PolarHBondContact O-N 3.41Å; G103-L109 VanDerWaalsContact CA-CD1 3.48Å; R107-L109 PolarHBondContact O-N 2.84Å
110R98Very high97.7Very high95 Ų9556.4 Ų56.436%0.35829%0.294SS..EExtended strand (participates in β ladder)trans-154.2135.1-176-173.2176.3-177.21135.3111.4C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.11Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 3.24Å; D101-R110 PolarHBondContact O-N 2.89Å; L108-R110 WeakPolarHBondContact CD1-O 3.35Å; R110-H112 WeakPolarHBondContact CD-CE1 3.12Å; R110-H112 PolarHBondContact NE-CE1 3.26Å; R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 IonicContact NH1-OE1 2.77Å; R110-E127 PolarHBondContact NH1-OE1 2.91Å; R110-E127 IonicContact NH1-OE2 3.49Å; R110-E127 PolarHBondContact NH1-OE2 3.33Å; R110-E127 IonicContact NH2-OE1 3.44Å; R110-E127 PolarHBondContact NH2-OE1 2.98Å
111G98.6Very high97.7Very high5 Ų562.9 Ų62.95%0.05233%0.328CS..EExtended strand (participates in β ladder)trans-101.6148.9167.400000111.2
112H98.6Very high97.7Very high25 Ų2561.8 Ų61.812%0.11632%0.322CS..EExtended strand (participates in β ladder)trans-128.7138.2-177.7-58.7-92.6000111.1M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.74Å; M97-H112 HydrophobicContact SD-CB 3.99Å; Y98-H112 WeakPolarHBondContact CA-O 3.3Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.49Å; G99-H112 PolarHBondContact N-O 2.79Å; G99-H112 PolarHBondContact O-N 3.44Å; D101-H112 IonicContact OD1-NE2 2.94Å; D101-H112 IonicContact OD2-CD2 3.67Å; D101-H112 IonicContact OD2-CE1 2.67Å; D101-H112 IonicContact OD2-NE2 2.8Å; D101-H112 PolarHBondContact OD2-NE2 2.9Å; R110-H112 WeakPolarHBondContact CD-CE1 3.12Å; R110-H112 PolarHBondContact NE-CE1 3.26Å
113N98.7Very high97.7Very high3 Ų362 Ų622%0.01632%0.323CS..EExtended strand (participates in β ladder)trans-154.1108.5164.1-144.1-83.3000109.4R96 M97 Y98 Y115 A124 L125 L155R96-N113 PolarHBondContact NE-OD1 3.27Å; R96-N113 PolarHBondContact NH2-ND2 2.98Å; R96-N113 PolarHBondContact NH2-OD1 3.23Å; M97-N113 WeakPolarHBondContact O-CA 3.49Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.48Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.3Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.2Å; N113-A124 CarbonylContact O-C 3.57Å; N113-A124 WeakPolarHBondContact O-CA 3.42Å; N113-L125 HydrophobicContact CB-CB 3.71Å; N113-L125 HydrophobicContact CB-CD2 4.05Å; N113-L125 PolarHBondContact O-N 2.67Å; N113-L155 HydrophobicContact CB-CD1 4.13Å
114Q98.6Very high97.8Very high90 Ų9063.1 Ų63.142%0.42133%0.332SS..EExtended strand (participates in β ladder)trans-139.1141.7-178.463.9-166.521.100110.8R96 M97 A124R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.22Å; R96-Q114 WeakPolarHBondContact CA-O 3.45Å; M97-Q114 HydrophobicContact CB-CG 3.94Å; M97-Q114 HydrophobicContact CE-CG 4.02Å; M97-Q114 PolarHBondContact N-O 3.04Å; M97-Q114 PolarHBondContact O-N 3.23Å; Q114-A124 HydrophobicContact CB-CB 3.97Å
115Y98.8Very high98Very high56 Ų5658 Ų5822%0.2230%0.297CS..EExtended strand (participates in β ladder)trans-117.3143.4177.7-68.6-99.5000110.2L94 Q95 R96 N113 Y122 I123L94-Y115 HydrophobicContact CD1-CD1 4.1Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.48Å; R96-Y115 HydrophobicContact CB-CD1 3.78Å; R96-Y115 HydrophobicContact CB-CE1 3.74Å; R96-Y115 HydrophobicContact CB-CG 4.38Å; R96-Y115 VanDerWaalsContact CD-CZ 3.4Å; R96-Y115 WeakPolarHBondContact CD-OH 3.24Å; R96-Y115 HydrophobicContact CG-CD1 3.94Å; R96-Y115 HydrophobicContact CG-CD2 4.23Å; R96-Y115 HydrophobicContact CG-CE1 3.66Å; R96-Y115 HydrophobicContact CG-CE2 3.95Å; R96-Y115 HydrophobicContact CG-CG 4.23Å; R96-Y115 PolarHBondContact NE-OH 3.1Å; R96-Y115 VanDerWaalsContact NE-OH 3.1Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.3Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.2Å; Y115-Y122 WeakPolarHBondContact O-CB 3.28Å; Y115-Y122 PolarHBondContact O-N 3.15Å; Y115-I123 HydrophobicContact CD2-CG2 4.01Å; Y115-I123 HydrophobicContact CG-CG2 4.38Å; Y115-I123 PolarHBondContact N-O 2.94Å; Y115-I123 PolarHBondContact O-N 3.08Å
116A98.8Very high98.2Very high17 Ų1755.8 Ų55.814%0.1429%0.286CS..EExtended strand (participates in β ladder)trans-126.6144171.100000110L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.21Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 3.48Å; Q95-A116 PolarHBondContact O-N 3.47Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.43Å
117Y98.8Very high98.4Very high10 Ų1061.5 Ų61.54%0.03931%0.309CS..EExtended strand (participates in β ladder)trans-125126.8176.2-173.2-122.9000109.8L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.07Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.89Å; L80-Y117 HydrophobicContact CD1-CG 4.08Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y117 HydrophobicContact CG-CE2 4.48Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 3.01Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.4Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 2.88Å; T93-Y117 WeakPolarHBondContact O-CA 3.24Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; L94-Y117 HydrophobicContact CB-CD2 4.42Å; Y117-G119 PolarHBondContact O-N 2.91Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 3.17Å
118D98.3Very high98.5Very high66 Ų6657.2 Ų57.235%0.35330%0.298SS..THydrogen-bonded Turntrans49.439.8-174.4-64.9-21.9000113.3H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.14Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.26Å; H92-D118 IonicContact CG-OD1 3.22Å; H92-D118 IonicContact CG-OD2 3.3Å; H92-D118 IonicContact ND1-OD1 2.9Å; H92-D118 IonicContact ND1-OD2 3.57Å; H92-D118 PolarHBondContact ND1-OD2 3.34Å; T93-D118 PolarHBondContact N-OD1 2.89Å; T93-D118 PolarHBondContact O-N 3.4Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.21Å
119G97.7Very high98.5Very high59 Ų5955.3 Ų55.361%0.60829%0.288SS*.THydrogen-bonded Turntrans78.7617700000115.3Y117Y117-G119 PolarHBondContact O-N 2.91Å
120K98.5Very high98.5Very high165 Ų16557.7 Ų57.772%0.71729%0.289SS*.EExtended strand (participates in β ladder)trans-112.5148.8176-62-177.7-178.1179.20110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.43Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 3.17Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.21Å; K120-Y122 PolarHBondContact O-N 2.75Å
121D98.7Very high98.5Very high135 Ų13555 Ų5572%0.72229%0.285SS*.EExtended strand (participates in β ladder)trans-54.2137173.5-68.4-16.4000110.5A135D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å
122Y98.8Very high98.5Very high8 Ų855.3 Ų55.33%0.03129%0.285CS..EExtended strand (participates in β ladder)trans-115.9-64.3178.8-179.5-114.8000110.6L80 Y84 Y115 K120 A135 A138 A139 S142L80-Y122 HydrophobicContact CD2-CD1 4.32Å; L80-Y122 HydrophobicContact CD2-CD2 4.26Å; L80-Y122 HydrophobicContact CD2-CE1 3.69Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.43Å; Y84-Y122 HydrophobicContact CE2-CD2 4.42Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.35Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.26Å; Y115-Y122 WeakPolarHBondContact O-CB 3.28Å; Y115-Y122 PolarHBondContact O-N 3.15Å; K120-Y122 PolarHBondContact O-N 2.75Å; Y122-A135 WeakPolarHBondContact O-CB 3.34Å; Y122-A135 PolarHBondContact O-N 2.89Å; Y122-A138 PolarHBondContact OH-O 2.76Å; Y122-A139 HydrophobicContact CD2-CB 3.72Å; Y122-A139 VanDerWaalsContact CE2-CA 3.41Å; Y122-A139 HydrophobicContact CE2-CB 3.6Å; Y122-A139 HydrophobicContact CG-CB 4.3Å; Y122-A139 WeakPolarHBondContact O-CB 3.23Å; Y122-S142 WeakPolarHBondContact OH-CB 3.42Å; Y122-S142 PolarHBondContact OH-OG 2.92Å
123I98.8Very high98.5Very high6 Ų657.9 Ų57.93%0.03130%0.302CS..EExtended strand (participates in β ladder)trans-152.1140.7178.7-165169.3000110.7Y115 W132 T133 Q143 L146Y115-I123 HydrophobicContact CD2-CG2 4.01Å; Y115-I123 HydrophobicContact CG-CG2 4.38Å; Y115-I123 PolarHBondContact N-O 2.94Å; Y115-I123 PolarHBondContact O-N 3.08Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.46Å; I123-W132 HydrophobicContact CD1-CE3 4.22Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4Å; I123-T133 WeakPolarHBondContact CA-O 3.43Å; I123-T133 WeakPolarHBondContact CG1-O 3.49Å; I123-Q143 HydrophobicContact CD1-CB 3.75Å; I123-L146 HydrophobicContact CD1-CD1 3.88Å
124A98.8Very high98.5Very high28 Ų2858.8 Ų58.823%0.23131%0.31CS..EExtended strand (participates in β ladder)trans-132.4141.217900000111.9N113 Q114 W132 T133N113-A124 CarbonylContact O-C 3.57Å; N113-A124 WeakPolarHBondContact O-CA 3.42Å; Q114-A124 HydrophobicContact CB-CB 3.97Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 VanDerWaalsContact O-CA 3.31Å; A124-W132 WeakPolarHBondContact O-CA 3.35Å; A124-T133 PolarHBondContact N-O 2.82Å; A124-T133 PolarHBondContact O-N 2.99Å
125L98.8Very high98.5Very high14 Ų1457.3 Ų57.37%0.07331%0.314CS..EExtended strand (participates in β ladder)trans-72.7127.8167.8-176.569.9000108.2N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.71Å; N113-L125 HydrophobicContact CB-CD2 4.05Å; N113-L125 PolarHBondContact O-N 2.67Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 4.06Å; L125-W132 HydrophobicContact CB-CH2 4.26Å; L125-W132 HydrophobicContact CB-CZ3 3.85Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.42Å; L125-W132 HydrophobicContact CD1-CH2 4.26Å; L125-W132 HydrophobicContact CD1-CZ2 4Å; L125-W132 HydrophobicContact CD1-CZ3 4.45Å; L125-A152 HydrophobicContact CD1-CB 3.9Å; L125-L155 HydrophobicContact CD2-CB 4.18Å; L125-L155 HydrophobicContact CD2-CD1 4.33Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å
126N98.8Very high98.5Very high45 Ų4557.4 Ų57.424%0.24132%0.318CS..  trans-73.2164.8179.7-68.2-30.8000111.3D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.84Å; N126-D128 VanDerWaalsContact O-N 3.13Å; N126-L129 WeakPolarHBondContact O-CA 3.5Å; N126-L129 PolarHBondContact O-N 2.87Å; N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 2.99Å; N126-S131 PolarHBondContact N-O 2.83Å; N126-S131 PolarHBondContact ND2-OG 3.42Å; N126-T133 PolarHBondContact ND2-OG1 3.01Å; N126-T133 PolarHBondContact OD1-OG1 3.35Å
127E97.8Very high98.4Very high134 Ų13461.8 Ų61.863%0.62634%0.343SS*.THydrogen-bonded Turntrans-61.1-23.2-178.1-67.2179-159.600113.8R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 IonicContact NH1-OE1 2.77Å; R110-E127 PolarHBondContact NH1-OE1 2.91Å; R110-E127 IonicContact NH1-OE2 3.49Å; R110-E127 PolarHBondContact NH1-OE2 3.33Å; R110-E127 IonicContact NH2-OE1 3.44Å; R110-E127 PolarHBondContact NH2-OE1 2.98Å; E127-L129 PolarHBondContact O-N 2.84Å
128D97.9Very high98.4Very high78 Ų7861.6 Ų61.642%0.41734%0.344SS..THydrogen-bonded Turntrans-69.4-8.7174.168.55.3000113.5N126 R130 S131N126-D128 PolarHBondContact O-N 2.84Å; N126-D128 VanDerWaalsContact O-N 3.13Å; D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.43Å; D128-R130 PolarHBondContact O-N 2.64Å; D128-R130 VanDerWaalsContact O-N 3.17Å; D128-R130 PolarHBondContact OD1-N 3.12Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.92Å; D128-S131 PolarHBondContact OD1-OG 3.13Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.31Å; D128-S131 PolarHBondContact OD2-OG 3.17Å
129L98.4Very high98.4Very high8 Ų858.5 Ų58.54%0.04233%0.327CS..SBendtrans53.527.8-175.1-53.4-177.8000113.5L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.16Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; N126-L129 WeakPolarHBondContact O-CA 3.5Å; N126-L129 PolarHBondContact O-N 2.87Å; E127-L129 PolarHBondContact O-N 2.84Å; L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.39Å
130R97.9Very high98.5Very high164 Ų16459.4 Ų59.462%0.61932%0.315SS*.SBendtrans-134-32.6-173.7-71.3168-174.3-96.313112.5D128 A152 R156D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.43Å; D128-R130 PolarHBondContact O-N 2.64Å; D128-R130 VanDerWaalsContact O-N 3.17Å; D128-R130 PolarHBondContact OD1-N 3.12Å; R130-A152 WeakPolarHBondContact O-CB 3.47Å; R130-R156 VanDerWaalsContact CZ-NH1 3.33Å
131S98.3Very high98.4Very high39 Ų3954.4 Ų54.427%0.27330%0.296SS..  trans-115165.2-177.664.70000112.1N126 D128N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 2.99Å; N126-S131 PolarHBondContact N-O 2.83Å; N126-S131 PolarHBondContact ND2-OG 3.42Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.92Å; D128-S131 PolarHBondContact OD1-OG 3.13Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.31Å; D128-S131 PolarHBondContact OD2-OG 3.17Å
132W98.8Very high98.4Very high12 Ų1249.2 Ų49.25%0.04527%0.27CS..EExtended strand (participates in β ladder)trans-122.6145.8-178.5-60.389.2000110.7I123 A124 L125 Q143 L146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.46Å; I123-W132 HydrophobicContact CD1-CE3 4.22Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 VanDerWaalsContact O-CA 3.31Å; A124-W132 WeakPolarHBondContact O-CA 3.35Å; L125-W132 HydrophobicContact CB-CE3 4.06Å; L125-W132 HydrophobicContact CB-CH2 4.26Å; L125-W132 HydrophobicContact CB-CZ3 3.85Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.42Å; L125-W132 HydrophobicContact CD1-CH2 4.26Å; L125-W132 HydrophobicContact CD1-CZ2 4Å; L125-W132 HydrophobicContact CD1-CZ3 4.45Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; W132-Q143 PolarHBondContact O-NE2 3.4Å; W132-L146 HydrophobicContact CD2-CD1 4.04Å; W132-L146 HydrophobicContact CE3-CD1 4.08Å; W132-L146 HydrophobicContact CH2-CD1 3.89Å; W132-L146 HydrophobicContact CZ2-CB 4.24Å; W132-L146 HydrophobicContact CZ2-CD1 3.87Å; W132-L146 HydrophobicContact CZ3-CD1 4.01Å; W132-V151 HydrophobicContact CZ2-CB 4.37Å; W132-V151 HydrophobicContact CZ2-CG1 4.24Å; W132-A152 HydrophobicContact CZ2-CB 4.43Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 VanDerWaalsContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.83Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å
133T98.8Very high98.4Very high78 Ų7850.7 Ų50.748%0.47928%0.277SS..EExtended strand (participates in β ladder)trans-107.1116165.6-660000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.43Å; I123-T133 WeakPolarHBondContact CG1-O 3.49Å; A124-T133 PolarHBondContact N-O 2.82Å; A124-T133 PolarHBondContact O-N 2.99Å; N126-T133 PolarHBondContact ND2-OG1 3.01Å; N126-T133 PolarHBondContact OD1-OG1 3.35Å
134A98.7Very high98.4Very high22 Ų2258 Ų5818%0.18231%0.305CS..EExtended strand (participates in β ladder)trans-92.513517300000110.7A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 3.98Å; A134-Q143 HydrophobicContact CB-CB 4.4Å
135A98.6Very high98.3Very high60 Ų6062.2 Ų62.250%0.49632%0.318SS..SBendtrans-76.5-31.1-176.800000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 WeakPolarHBondContact O-CB 3.34Å; Y122-A135 PolarHBondContact O-N 2.89Å
136D98.4Very high98.3Very high57 Ų5763.4 Ų63.431%0.30532%0.324SS..SBendtrans-150.9-175.3-17966.124.4000113.2Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 2.96Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 3.35Å; D136-A138 WeakPolarHBondContact OD1-CA 3.48Å; D136-A138 WeakPolarHBondContact OD1-CB 3.38Å; D136-A138 PolarHBondContact OD1-N 3.36Å; D136-A139 PolarHBondContact O-N 3.3Å; D136-A139 PolarHBondContact OD1-N 2.79Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.29Å
137T97.9Very high98.3Very high110 Ų11065.7 Ų65.768%0.67533%0.333SS*.Hα-helixtrans-66.7-30-178.451.80000113.4
138A97.7Very high98.3Very high6 Ų663.5 Ų63.55%0.0534%0.338CS..Hα-helixtrans-70.1-4317400000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.06Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.56Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 HydrophobicContact CG-CB 4.46Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 PolarHBondContact OH-O 2.76Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 3.35Å; D136-A138 WeakPolarHBondContact OD1-CA 3.48Å; D136-A138 WeakPolarHBondContact OD1-CB 3.38Å; D136-A138 PolarHBondContact OD1-N 3.36Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.14Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.4Å; A138-I141 PolarHBondContact O-N 3Å
139A98.5Very high98.3Very high0 Ų062.5 Ų62.50%034%0.34CS..Hα-helixtrans-61.8-32.6175.100000113.4Y122 A134 D136 I141 S142 Q143Y122-A139 HydrophobicContact CD2-CB 3.72Å; Y122-A139 VanDerWaalsContact CE2-CA 3.41Å; Y122-A139 HydrophobicContact CE2-CB 3.6Å; Y122-A139 HydrophobicContact CG-CB 4.3Å; Y122-A139 WeakPolarHBondContact O-CB 3.23Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 PolarHBondContact O-N 3.3Å; D136-A139 PolarHBondContact OD1-N 2.79Å; A139-I141 PolarHBondContact O-N 2.84Å; A139-S142 WeakPolarHBondContact O-CB 3.24Å; A139-S142 PolarHBondContact O-N 2.9Å; A139-Q143 PolarHBondContact O-N 3.4Å
140Q98.7Very high98.3Very high78 Ų7869.8 Ų69.836%0.36437%0.367SS..Hα-helixtrans-61-27.4173.5-72.3173.7700112.9A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.98Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.29Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.14Å; Q140-Q143 PolarHBondContact O-N 3.36Å; Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 3.08Å; Q140-R144 VanDerWaalsContact O-N 3.15Å
141I98.3Very high98.3Very high61 Ų6163.5 Ų63.531%0.31335%0.347SS..Hα-helixtrans-65.1-45.8173.5-56.9171.5000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CB 4.41Å; Y83-I141 HydrophobicContact CD2-CD1 4.5Å; Y83-I141 HydrophobicContact CD2-CG2 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.1Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.12Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.4Å; A138-I141 PolarHBondContact O-N 3Å; A139-I141 PolarHBondContact O-N 2.84Å; I141-K145 WeakPolarHBondContact O-CG 3.45Å; I141-K145 PolarHBondContact O-N 3.45Å
142S98Very high98.3Very high25 Ų2562 Ų6218%0.17534%0.337CS..Hα-helixtrans-64-44.9174.5-780000111.6Y122 A139 R144 K145 L146Y122-S142 WeakPolarHBondContact OH-CB 3.42Å; Y122-S142 PolarHBondContact OH-OG 2.92Å; A139-S142 WeakPolarHBondContact O-CB 3.24Å; A139-S142 PolarHBondContact O-N 2.9Å; S142-R144 PolarHBondContact O-N 3.43Å; S142-K145 WeakPolarHBondContact O-CB 3.23Å; S142-K145 PolarHBondContact O-N 3.4Å; S142-K145 VanDerWaalsContact O-N 3.1Å; S142-L146 WeakPolarHBondContact O-CG 3.45Å; S142-L146 PolarHBondContact O-N 3.01Å
143Q98.6Very high98.3Very high39 Ų3966.9 Ų66.918%0.18236%0.36CS..Hα-helixtrans-52-52.8178.9178.1171.79.600112.1I123 W132 A134 A139 Q140 K145 L146 E147I123-Q143 HydrophobicContact CD1-CB 3.75Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; W132-Q143 PolarHBondContact O-NE2 3.4Å; A134-Q143 HydrophobicContact CB-CB 4.4Å; A139-Q143 PolarHBondContact O-N 3.4Å; Q140-Q143 PolarHBondContact O-N 3.36Å; Q143-K145 PolarHBondContact O-N 3.48Å; Q143-L146 PolarHBondContact O-N 2.83Å; Q143-L146 VanDerWaalsContact O-N 3.1Å; Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.4Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.2Å
144R98.6Very high98.3Very high161 Ų16169.3 Ų69.361%0.60837%0.366SS*.Hα-helixtrans-58.2-37.4-179.9-68.2170.3-169154.47.2112.5Q140 S142 A148Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 3.08Å; Q140-R144 VanDerWaalsContact O-N 3.15Å; S142-R144 PolarHBondContact O-N 3.43Å; R144-A148 VanDerWaalsContact O-CB 3.27Å; R144-A148 WeakPolarHBondContact O-CB 3.35Å; R144-A148 PolarHBondContact O-N 3.11Å
145K97.8Very high98.2Very high116 Ų11669.2 Ų69.250%0.50436%0.362SS..Hα-helixtrans-68.8-43.6176.8-69.3178.7177.1-174.80111.9Y83 I141 S142 Q143 E147 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.33Å; I141-K145 WeakPolarHBondContact O-CG 3.45Å; I141-K145 PolarHBondContact O-N 3.45Å; S142-K145 WeakPolarHBondContact O-CB 3.23Å; S142-K145 PolarHBondContact O-N 3.4Å; S142-K145 VanDerWaalsContact O-N 3.1Å; Q143-K145 PolarHBondContact O-N 3.48Å; K145-E147 VanDerWaalsContact C-N 3.35Å; K145-A148 PolarHBondContact O-N 3.27Å; K145-A149 WeakPolarHBondContact O-CB 3.27Å; K145-A149 PolarHBondContact O-N 3.35Å
146L98.1Very high98.2Very high39 Ų3969.7 Ų69.720%0.20435%0.351CS..Hα-helixtrans-64.8-40.1178.5-64.8175.9000111.5I123 W132 S142 Q143 A149 R150 V151I123-L146 HydrophobicContact CD1-CD1 3.88Å; W132-L146 HydrophobicContact CD2-CD1 4.04Å; W132-L146 HydrophobicContact CE3-CD1 4.08Å; W132-L146 HydrophobicContact CH2-CD1 3.89Å; W132-L146 HydrophobicContact CZ2-CB 4.24Å; W132-L146 HydrophobicContact CZ2-CD1 3.87Å; W132-L146 HydrophobicContact CZ3-CD1 4.01Å; S142-L146 WeakPolarHBondContact O-CG 3.45Å; S142-L146 PolarHBondContact O-N 3.01Å; Q143-L146 PolarHBondContact O-N 2.83Å; Q143-L146 VanDerWaalsContact O-N 3.1Å; L146-A149 CarbonylContact O-C 3.58Å; L146-R150 PolarHBondContact O-N 3.43Å; L146-V151 HydrophobicContact CB-CB 4.24Å; L146-V151 HydrophobicContact CB-CG2 4.37Å; L146-V151 HydrophobicContact CD2-CB 3.92Å; L146-V151 HydrophobicContact CD2-CG1 4Å; L146-V151 HydrophobicContact CD2-CG2 3.74Å; L146-V151 PolarHBondContact O-N 3.26Å
147E98.4Very high98.3Very high92 Ų9270.1 Ų70.143%0.4336%0.363SS..Hα-helixtrans-66.2-48.3175.9-72.2169.4173.800111.4Q143 K145 A149 R150Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.4Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.2Å; K145-E147 VanDerWaalsContact C-N 3.35Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.41Å; E147-R150 PolarHBondContact O-N 3.49Å
148A98.4Very high98.3Very high88 Ų8867.4 Ų67.473%0.72734%0.341SS*.Hα-helixtrans-59.6-36.7177.300000112.6R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.27Å; R144-A148 WeakPolarHBondContact O-CB 3.35Å; R144-A148 PolarHBondContact O-N 3.11Å; K145-A148 PolarHBondContact O-N 3.27Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A98Very high98.3Very high57 Ų5767.1 Ų67.147%0.47134%0.338SS..THydrogen-bonded Turntrans-88.13.717700000114K145 L146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.27Å; K145-A149 PolarHBondContact O-N 3.35Å; L146-A149 CarbonylContact O-C 3.58Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.41Å; A149-V151 HydrophobicContact CB-CG2 3.93Å; A149-V151 PolarHBondContact O-N 2.76Å
150R97.9Very high98.3Very high161 Ų16171.6 Ų71.661%0.60836%0.359SS*.THydrogen-bonded Turntrans51.338.5-178.9-57.4-175.1176.4-155.33114L146 E147 A148 A152 E153L146-R150 PolarHBondContact O-N 3.43Å; E147-R150 PolarHBondContact O-N 3.49Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3.31Å; R150-E153 HydrophobicContact CB-CG 4.38Å; R150-E153 IonicContact NH1-OE1 3.92Å; R150-E153 IonicContact NH1-OE2 2.8Å; R150-E153 PolarHBondContact O-N 2.89Å; R150-E153 VanDerWaalsContact O-N 3.11Å
151V98.3Very high98.3Very high32 Ų3268.9 Ų68.919%0.19435%0.352CS..Hα-helixtrans-63.3-30-175.5178.50000112.1W132 L146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.37Å; W132-V151 HydrophobicContact CZ2-CG1 4.24Å; L146-V151 HydrophobicContact CB-CB 4.24Å; L146-V151 HydrophobicContact CB-CG2 4.37Å; L146-V151 HydrophobicContact CD2-CB 3.92Å; L146-V151 HydrophobicContact CD2-CG1 4Å; L146-V151 HydrophobicContact CD2-CG2 3.74Å; L146-V151 PolarHBondContact O-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 3.93Å; A149-V151 PolarHBondContact O-N 2.76Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.35Å; V151-Q154 PolarHBondContact O-N 2.91Å; V151-L155 HydrophobicContact CG1-CD1 4.04Å; V151-L155 HydrophobicContact CG1-CG 4.16Å; V151-L155 WeakPolarHBondContact O-CG 3.39Å; V151-L155 PolarHBondContact O-N 3.45Å
152A98.6Very high98.3Very high7 Ų771 Ų716%0.05836%0.361CS..Hα-helixtrans-58.6-38.1175.800000112.3L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.9Å; R130-A152 WeakPolarHBondContact O-CB 3.47Å; W132-A152 HydrophobicContact CZ2-CB 4.43Å; R150-A152 PolarHBondContact O-N 3.31Å; A152-Q154 PolarHBondContact O-N 2.88Å; A152-L155 PolarHBondContact O-N 3.26Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.1Å; A152-R156 PolarHBondContact O-N 3.08Å
153E98.3Very high98.3Very high115 Ų11569.8 Ų69.854%0.53735%0.352SS..Hα-helixtrans-65.1-40.6178.7-63.4176.1-170.600111.6R150 V151 R156 A157R150-E153 HydrophobicContact CB-CG 4.38Å; R150-E153 IonicContact NH1-OE1 3.92Å; R150-E153 IonicContact NH1-OE2 2.8Å; R150-E153 PolarHBondContact O-N 2.89Å; R150-E153 VanDerWaalsContact O-N 3.11Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.35Å; E153-R156 PolarHBondContact O-N 3.15Å; E153-A157 PolarHBondContact O-N 3.27Å
154Q97.9Very high98.3Very high129 Ų12968.3 Ų68.360%0.60335%0.346SS*.Hα-helixtrans-66.9-44.2177.3-60.3175.632.700111.4V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 2.91Å; A152-Q154 PolarHBondContact O-N 2.88Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-A157 PolarHBondContact O-N 3.03Å; Q154-Y158 PolarHBondContact O-N 3.23Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155L98.3Very high98.3Very high20 Ų2066.6 Ų66.611%0.10535%0.345CS..Hα-helixtrans-65-40.4176.9-69176.7000111.5N113 L125 W132 V151 A152 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.13Å; L125-L155 HydrophobicContact CD2-CB 4.18Å; L125-L155 HydrophobicContact CD2-CD1 4.33Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 VanDerWaalsContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.83Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å; V151-L155 HydrophobicContact CG1-CD1 4.04Å; V151-L155 HydrophobicContact CG1-CG 4.16Å; V151-L155 WeakPolarHBondContact O-CG 3.39Å; V151-L155 PolarHBondContact O-N 3.45Å; A152-L155 PolarHBondContact O-N 3.26Å; L155-Y158 PolarHBondContact O-N 3.04Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CD1 3.48Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.25Å
156R98.5Very high98.3Very high70 Ų7063.4 Ų63.426%0.26433%0.329SS..Hα-helixtrans-60.4-45.2175.4-176.4173.2178.1-132-14.7111.6L129 R130 A152 E153 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; R130-R156 VanDerWaalsContact CZ-NH1 3.33Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.1Å; A152-R156 PolarHBondContact O-N 3.08Å; E153-R156 PolarHBondContact O-N 3.15Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.92Å; R156-L159 PolarHBondContact O-N 2.88Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 3.84Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.12Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.25Å; R156-E160 PolarHBondContact NE-OE2 3.45Å; R156-E160 IonicContact NH2-OE1 3.85Å; R156-E160 PolarHBondContact NH2-OE1 3.34Å; R156-E160 IonicContact NH2-OE2 3.53Å; R156-E160 PolarHBondContact NH2-OE2 3.28Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 3.05Å
157A98.6Very high98.3Very high66 Ų6661.5 Ų61.555%0.54532%0.32SS..Hα-helixtrans-58.4-43.2176.300000112.2E153 Q154 G161E153-A157 PolarHBondContact O-N 3.27Å; Q154-A157 PolarHBondContact O-N 3.03Å; A157-G161 PolarHBondContact O-N 3.44Å
158Y98.4Very high98.2Very high54 Ų5462.9 Ų62.921%0.21232%0.321CS..Hα-helixtrans-64.3-46.3174.1169.6-98000112.5Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.87Å; Y98-Y158 HydrophobicContact CD2-CE1 3.87Å; Y98-Y158 AromaticContact CE2-CE1 3.87Å; Y98-Y158 HydrophobicContact CE2-CE1 3.87Å; Q154-Y158 PolarHBondContact O-N 3.23Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 3.04Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.92Å; Y158-G161 CarbonylContact O-C 3.46Å; Y158-G161 PolarHBondContact O-N 3.17Å; Y158-E162 HydrophobicContact CD2-CB 3.91Å; Y158-E162 HydrophobicContact CE2-CB 4.13Å; Y158-E162 PolarHBondContact O-N 3Å; Y158-C163 HydrophobicContact CD1-CB 4.23Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 VanDerWaalsContact O-CB 3.31Å; Y158-C163 WeakPolarHBondContact O-CB 3.25Å; Y158-C163 PolarHBondContact O-N 3.41Å
159L98.7Very high98.1Very high0 Ų064.3 Ų64.30%031%0.307CS..Hα-helixtrans-69.8-36.7-174.7-70.9168.5000112.7G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.5Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CD1 3.48Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.25Å; R156-L159 PolarHBondContact O-N 2.88Å; L159-V164 WeakPolarHBondContact O-CG2 3.44Å
160E98.3Very high98Very high93 Ų9361.7 Ų61.744%0.43529%0.285SS..Hα-helixtrans-82.3-24.7177.1-69.1179.1167.500112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.65Å; L129-E160 HydrophobicContact CD1-CG 4.39Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 3.84Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.12Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.25Å; R156-E160 PolarHBondContact NE-OE2 3.45Å; R156-E160 IonicContact NH2-OE1 3.85Å; R156-E160 PolarHBondContact NH2-OE1 3.34Å; R156-E160 IonicContact NH2-OE2 3.53Å; R156-E160 PolarHBondContact NH2-OE2 3.28Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 3.05Å
161G98.3Very high97.9Very high21 Ų2155.5 Ų55.522%0.21626%0.264CS..THydrogen-bonded Turntrans-106.8-99.8-178.700000112.6A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.44Å; Y158-G161 CarbonylContact O-C 3.46Å; Y158-G161 PolarHBondContact O-N 3.17Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.25Å; G161-C163 VanDerWaalsContact O-N 3.1Å; G161-V164 PolarHBondContact O-N 2.9Å; G161-E165 PolarHBondContact O-N 3.03Å
162E98.1Very high97.6Very high106 Ų10659.7 Ų59.750%0.49528%0.282SS..Hα-helixtrans-51.9-39.7-169.4-69.7-174.6-159.400113.9Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.91Å; Y158-E162 HydrophobicContact CE2-CB 4.13Å; Y158-E162 PolarHBondContact O-N 3Å; E162-V164 VanDerWaalsContact C-N 3.35Å; E162-V164 PolarHBondContact O-N 3.23Å; E162-E165 PolarHBondContact O-N 3.33Å; E162-W166 WeakPolarHBondContact O-CB 3.24Å; E162-W166 PolarHBondContact O-N 3.02Å
163C98.6Very high97.3Very high0 Ų061.2 Ų61.20%029%0.289CS..Hα-helixtrans-59.4-47179-170.80000111.6M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.23Å; M4-C163 WeakPolarHBondContact CE-O 3.4Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.39Å; C100-C163 PolarHBondContact N-SG 2.88Å; C100-C163 WeakPolarHBondContact SG-CB 3.43Å; C100-C163 PolarHBondContact SG-O 2.8Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.06Å; Y158-C163 HydrophobicContact CD1-CB 4.23Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 VanDerWaalsContact O-CB 3.31Å; Y158-C163 WeakPolarHBondContact O-CB 3.25Å; Y158-C163 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.25Å; G161-C163 VanDerWaalsContact O-N 3.1Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.42Å
164V98.6Very high96.8Very high7 Ų755.9 Ų55.94%0.04227%0.265CS..Hα-helixtrans-68.7-41.7-179.9173.90000110.6V102 G106 L108 L159 G161 E162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; G106-V164 WeakPolarHBondContact O-CG1 3.43Å; L108-V164 HydrophobicContact CB-CG2 4.03Å; L108-V164 HydrophobicContact CD1-CG2 3.94Å; L159-V164 WeakPolarHBondContact O-CG2 3.44Å; G161-V164 PolarHBondContact O-N 2.9Å; E162-V164 VanDerWaalsContact C-N 3.35Å; E162-V164 PolarHBondContact O-N 3.23Å; V164-L167 PolarHBondContact O-N 3.1Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.22Å
165E98.3Very high96.1Very high125 Ų12553.8 Ų53.858%0.58425%0.253SS*.Hα-helixtrans-62.1-48.1178.6-69177.4175.100112G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.03Å; E162-E165 PolarHBondContact O-N 3.33Å; E165-R168 PolarHBondContact O-N 2.71Å; E165-R169 PolarHBondContact O-N 2.95Å
166W97.9Very high94.8Very high49 Ų4959.3 Ų59.319%0.18628%0.283CS..Hα-helixtrans-66.4-40.8177.7-81.4109000112.3M4 Y58 R61 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.13Å; Y58-W166 AromaticContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CZ2 4.26Å; Y58-W166 HydrophobicContact CD2-CZ3 4.05Å; Y58-W166 HydrophobicContact CE2-CE3 4.49Å; Y58-W166 AromaticContact CE2-CH2 3.97Å; Y58-W166 HydrophobicContact CE2-CH2 3.97Å; Y58-W166 HydrophobicContact CE2-CZ2 4.46Å; Y58-W166 AromaticContact CE2-CZ3 3.98Å; Y58-W166 HydrophobicContact CE2-CZ3 3.98Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.34Å; E162-W166 WeakPolarHBondContact O-CB 3.24Å; E162-W166 PolarHBondContact O-N 3.02Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.1Å; W166-R169 PolarHBondContact O-N 3.22Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.27Å; W166-Y170 AromaticContact CE3-CZ 3.36Å; W166-Y170 AromaticContact CZ3-CE1 3.76Å; W166-Y170 HydrophobicContact CZ3-CE1 3.76Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.39Å; W166-Y170 PolarHBondContact O-N 3.11Å
167L98.1Very high93.3Very high0 Ų062.3 Ų62.30%030%0.298CS..Hα-helixtrans-58.7-45.7175.4174.653.4000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.29Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.42Å; V164-L167 PolarHBondContact O-N 3.1Å; L167-R169 PolarHBondContact O-N 3.23Å; L167-Y170 PolarHBondContact O-N 3.04Å; L167-L171 HydrophobicContact CD1-CD1 3.87Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 2.92Å
168R96.4Very high91.5Very high120 Ų12060 Ų6045%0.45328%0.276SS..Hα-helixtrans-60.5-43.8176-71.2174.6-174.2175.12.2112.3G106 V164 E165 W166 Y170 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.27Å; G106-R168 PolarHBondContact O-NE 2.65Å; G106-R168 PolarHBondContact O-NH2 3.2Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.22Å; E165-R168 PolarHBondContact O-N 2.71Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.1Å; R168-Y170 PolarHBondContact O-N 2.92Å; R168-L171 PolarHBondContact O-N 3.41Å; R168-E172 PolarHBondContact O-N 3.25Å
169R96Very high89.3Confident119 Ų11964.1 Ų64.145%0.44930%0.298SS..Hα-helixtrans-60.2-45.1176178.6176.3172.8110.9-5.1111.5E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 2.8Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 2.79Å; E54-R169 PolarHBondContact OE1-NH2 2.8Å; E54-R169 IonicContact OE2-CZ 3.71Å; E54-R169 IonicContact OE2-NE 2.69Å; E54-R169 PolarHBondContact OE2-NE 3.21Å; E54-R169 IonicContact OE2-NH2 3.46Å; E54-R169 PolarHBondContact OE2-NH2 2.67Å; E165-R169 PolarHBondContact O-N 2.95Å; W166-R169 PolarHBondContact O-N 3.22Å; L167-R169 PolarHBondContact O-N 3.23Å; R169-E172 PolarHBondContact O-N 3.09Å; R169-N173 WeakPolarHBondContact O-CB 3.33Å; R169-N173 PolarHBondContact O-N 2.82Å; R169-N173 PolarHBondContact O-ND2 2.95Å; R169-N173 PolarHBondContact O-OD1 3.34Å
170Y95.7Very high87Confident2 Ų274.6 Ų74.61%0.00834%0.337CS..Hα-helixtrans-67.4-36.5180-62.4-25.7000113M4 V27 F32 W50 I51 Y58 W166 L167 R168 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.66Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; F32-Y170 HydrophobicContact CE2-CD2 4.1Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.13Å; F32-Y170 AromaticContact CZ-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CE2 3.7Å; W50-Y170 HydrophobicContact CE3-CD1 4.43Å; W50-Y170 HydrophobicContact CH2-CD2 4.39Å; W50-Y170 HydrophobicContact CH2-CG 4.02Å; W50-Y170 AromaticContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD2 4.29Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.57Å; W50-Y170 HydrophobicContact CZ3-CG 3.57Å; I51-Y170 HydrophobicContact CD1-CD1 3.82Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.33Å; Y58-Y170 PolarHBondContact OH-OH 2.99Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.27Å; W166-Y170 AromaticContact CE3-CZ 3.36Å; W166-Y170 AromaticContact CZ3-CE1 3.76Å; W166-Y170 HydrophobicContact CZ3-CE1 3.76Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.39Å; W166-Y170 PolarHBondContact O-N 3.11Å; L167-Y170 PolarHBondContact O-N 3.04Å; R168-Y170 PolarHBondContact O-N 2.92Å; Y170-N173 PolarHBondContact O-N 3.13Å; Y170-G174 PolarHBondContact O-N 3.12Å
171L95.2Very high84.4Confident31 Ų3177.2 Ų77.216%0.16238%0.375CS..Hα-helixtrans-63.3-43.9173-70.4166.9000111.6H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; L167-L171 HydrophobicContact CD1-CD1 3.87Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 2.92Å; R168-L171 PolarHBondContact O-N 3.41Å; L171-G174 CarbonylContact O-C 3.58Å; L171-G174 PolarHBondContact O-N 3.19Å; L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 PolarHBondContact O-N 3.15Å; L171-L178 HydrophobicContact CD2-CD1 4.14Å
172E93.9Very high83.7Confident120 Ų12080.1 Ų80.156%0.56138%0.383SS*.Hα-helixtrans-66.1-44.2177-170.661.3-153.900111.5R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.25Å; R169-E172 PolarHBondContact O-N 3.09Å; E172-G174 PolarHBondContact O-N 2.98Å; E172-K175 WeakPolarHBondContact O-CB 3.5Å; E172-K175 PolarHBondContact O-N 3.37Å; E172-K175 IonicContact OE2-NZ 3.96Å
173N91.8Very high82.9Confident39 Ų3978.7 Ų78.721%0.20938%0.377CS..Hα-helixtrans-60.8-34.1175.8-64.6-7.6000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.41Å; W50-N173 WeakPolarHBondContact CB-O 3.46Å; Q53-N173 PolarHBondContact NE2-ND2 2.89Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 3.47Å; E54-N173 PolarHBondContact OE1-ND2 2.71Å; R169-N173 WeakPolarHBondContact O-CB 3.33Å; R169-N173 PolarHBondContact O-N 2.82Å; R169-N173 PolarHBondContact O-ND2 2.95Å; R169-N173 PolarHBondContact O-OD1 3.34Å; Y170-N173 PolarHBondContact O-N 3.13Å
174G87.9Confident82Confident3 Ų383.1 Ų83.13%0.03140%0.398CS..THydrogen-bonded Turntrans-97.54.2-176.400000114.9Y170 L171 E172 D176 K177 L178Y170-G174 PolarHBondContact O-N 3.12Å; L171-G174 CarbonylContact O-C 3.58Å; L171-G174 PolarHBondContact O-N 3.19Å; E172-G174 PolarHBondContact O-N 2.98Å; G174-D176 VanDerWaalsContact C-N 3.33Å; G174-D176 PolarHBondContact O-N 3.47Å; G174-K177 CarbonylContact O-C 3.58Å; G174-K177 WeakPolarHBondContact O-CA 3.27Å; G174-K177 PolarHBondContact O-N 3.46Å; G174-L178 PolarHBondContact O-N 2.99Å
175K82.6Confident81.1Confident84 Ų8487.5 Ų87.537%0.36542%0.419SS..Hα-helixtrans-51-45.5-166-168.1175-172.6167.40114.4L171 E172 K177 E179L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 PolarHBondContact O-N 3.15Å; E172-K175 WeakPolarHBondContact O-CB 3.5Å; E172-K175 PolarHBondContact O-N 3.37Å; E172-K175 IonicContact OE2-NZ 3.96Å; K175-K177 PolarHBondContact O-N 3.49Å; K175-K177 VanDerWaalsContact O-N 3.08Å; K175-E179 WeakPolarHBondContact CE-OE1 3.34Å; K175-E179 HydrophobicContact CG-CG 4.31Å; K175-E179 PolarHBondContact O-N 3.01Å
176D71.8Confident80Confident136 Ų13685.2 Ų85.273%0.72741%0.409SS*.Hα-helixtrans-64.3-16.7179.5-70.2-26000114.2G174 R180G174-D176 VanDerWaalsContact C-N 3.33Å; G174-D176 PolarHBondContact O-N 3.47Å; D176-R180 PolarHBondContact O-NE 3.29Å
177K65.6Low78.8Confident133 Ų13387.6 Ų87.658%0.57842%0.424SS*.Hα-helixtrans-118.7-30.6-174.8-63.9-171179.9-179.30114.2G174 K175G174-K177 CarbonylContact O-C 3.58Å; G174-K177 WeakPolarHBondContact O-CA 3.27Å; G174-K177 PolarHBondContact O-N 3.46Å; K175-K177 PolarHBondContact O-N 3.49Å; K175-K177 VanDerWaalsContact O-N 3.08Å
178L61.3Low77.4Confident17 Ų1793.9 Ų93.99%0.08945%0.454CS..Hα-helixtrans-83.8-27.4-178.5-66.4172.4000112.6V27 T30 L171 G174 R180V27-L178 HydrophobicContact CG1-CD1 4.2Å; T30-L178 HydrophobicContact CG2-CD2 4.47Å; L171-L178 HydrophobicContact CD2-CD1 4.14Å; G174-L178 PolarHBondContact O-N 2.99Å; L178-R180 PolarHBondContact O-N 3Å
179E52.6Low76Confident142 Ų14291.8 Ų91.866%0.66445%0.454SS*.THydrogen-bonded Turntrans-79.7-0.4176.6-65-176.7166.400113.7K175K175-E179 WeakPolarHBondContact CE-OE1 3.34Å; K175-E179 HydrophobicContact CG-CG 4.31Å; K175-E179 PolarHBondContact O-N 3.01Å
180R49.4Very low74.3Confident219 Ų21989.6 Ų89.683%0.82645%0.454SS*.THydrogen-bonded Turntrans-105.53.8-179.7-64.8-172.2-177-170.32.7114.3D176 L178D176-R180 PolarHBondContact O-NE 3.29Å; L178-R180 PolarHBondContact O-N 3Å
181A43.6Very low72.3Confident149 Ų14997.5 Ų97.5100%1.23150%0.495SS*.  trans-98.70178.800000111.3

Retrieved 181 of 181 residues in 320.2 ms (Link to these results)

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