A0A076N180_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A0A7C790), UniProt , Accession A0A076N180, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.3Very high98.2Very high97 Ų9737 Ų3768%0.67820%0.199SC*.  0150.70-55.10000107.8V102S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.31Å
2H97.9Very high98.2Very high45 Ų4535.3 Ų35.321%0.20819%0.192CC..EExtended strand (participates in β ladder)trans-137.9162.1-179.1-66.9-77.4000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.11Å; H2-D28 IonicContact CG-OD1 2.63Å; H2-D28 IonicContact CG-OD2 2.72Å; H2-D28 IonicContact ND1-OD1 3.28Å; H2-D28 IonicContact ND1-OD2 3.28Å; H2-D28 PolarHBondContact ND1-OD2 3.19Å; H2-D101 CarbonylContact O-C 3.49Å; H2-D101 WeakPolarHBondContact O-CA 3.15Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.33Å; H2-V102 PolarHBondContact O-N 2.89Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å
3S98.4Very high98Very high24 Ų2436.5 Ų36.517%0.16819%0.192CC..EExtended strand (participates in β ladder)trans-134.3151.7178.464.30000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; S3-D28 PolarHBondContact N-OD1 3.28Å; S3-D28 PolarHBondContact O-N 3.25Å; S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.4Å; S3-D101 WeakPolarHBondContact CB-OD1 3.38Å
4M98.8Very high97.6Very high0 Ų037.9 Ų37.90%020%0.204CC..EExtended strand (participates in β ladder)trans-126.7125.9166.3-171.317362.200108.5Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.12Å; M4-Y6 HydrophobicContact CG-CE2 4.2Å; M4-Y6 HydrophobicContact SD-CE2 4.08Å; M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.46Å; M4-C100 PolarHBondContact N-O 3.26Å; M4-C100 PolarHBondContact O-N 2.89Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.37Å; M4-C163 WeakPolarHBondContact CE-SG 3.4Å; M4-L167 HydrophobicContact CB-CB 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact SD-CB 4.45Å; M4-Y170 HydrophobicContact SD-CD2 3.8Å; M4-Y170 HydrophobicContact SD-CE2 3.67Å
5R98.8Very high97.2Very high45 Ų4541.2 Ų41.217%0.1725%0.251CS..EExtended strand (participates in β ladder)trans-131.8135.7-177.9-58.8-61.1-177.197.17.4111F7 G25 Y26 M97 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.46Å; R5-Y26 PolarHBondContact N-O 3.34Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-M97 HydrophobicContact CG-SD 4.46Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; R5-Y98 WeakPolarHBondContact CA-O 3.49Å; R5-D101 IonicContact CZ-OD1 2.69Å; R5-D101 IonicContact NE-OD1 3.24Å; R5-D101 PolarHBondContact NE-OD1 2.83Å; R5-D101 IonicContact NH2-OD1 3.39Å; R5-D101 PolarHBondContact NH2-OD1 2.67Å; R5-D101 IonicContact NH2-OD2 2.92Å; R5-D101 PolarHBondContact NH2-OD2 2.9Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.44Å; R5-Y112 PolarHBondContact NH2-OH 2.93Å
6Y98.9Very high96.9Very high8 Ų852.2 Ų52.23%0.03129%0.287CS..EExtended strand (participates in β ladder)trans-111.8139.3167.7-70.9-89.9000109.7M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.12Å; M4-Y6 HydrophobicContact CG-CE2 4.2Å; M4-Y6 HydrophobicContact SD-CE2 4.08Å; Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.22Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.48Å; Y6-V33 HydrophobicContact CE1-CG2 3.91Å; Y6-M97 WeakPolarHBondContact O-CA 3.33Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.88Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.2Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.83Å; Y6-Y98 VanDerWaalsContact O-N 3.12Å
7F98.9Very high96.6Very high81 Ų8152.6 Ų52.636%0.35531%0.306SS..EExtended strand (participates in β ladder)trans-121.7119.6177-59.1-95.6000108.9R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.48Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 3.27Å; F7-V24 PolarHBondContact O-N 3.08Å; F7-Y26 AromaticContact CD2-CD2 3.91Å; F7-Y26 HydrophobicContact CD2-CD2 3.91Å; F7-Y26 HydrophobicContact CD2-CE2 4.25Å; F7-Y26 AromaticContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CE2 4.36Å; F7-R96 CarbonylContact C-O 3.54Å; F7-R96 WeakPolarHBondContact CA-O 3.39Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 3.88Å
8H98.8Very high96.4Very high3 Ų354.9 Ų54.91%0.01431%0.313CS..EExtended strand (participates in β ladder)trans-102.6142.1173.5-62.4179.3000109.4F21 I22 T23 Y73 Q95 R96 Y98H8-F21 HydrophobicContact CB-CE2 3.88Å; H8-F21 HydrophobicContact CB-CZ 4.1Å; H8-F21 AromaticContact CG-CZ 3.82Å; H8-F21 AromaticContact ND1-CZ 3.86Å; H8-I22 CarbonylContact C-O 3.52Å; H8-I22 WeakPolarHBondContact CA-O 3.36Å; H8-T23 WeakPolarHBondContact CD2-CB 3.25Å; H8-T23 PolarHBondContact CD2-OG1 3.45Å; H8-T23 PolarHBondContact NE2-OG1 3.49Å; H8-T23 VanDerWaalsContact NE2-OG1 3.09Å; H8-Y73 HydrophobicContact CB-CE1 4.47Å; H8-Y73 HydrophobicContact CB-CE2 4.47Å; H8-Y73 AromaticContact ND1-CE2 3.72Å; H8-Y73 AromaticContact ND1-CZ 3.77Å; H8-Y73 PolarHBondContact ND1-OH 2.97Å; H8-Q95 VanDerWaalsContact O-CA 3.27Å; H8-Q95 WeakPolarHBondContact O-CA 3.32Å; H8-R96 HydrophobicContact CB-CB 4.07Å; H8-R96 PolarHBondContact N-O 2.77Å; H8-R96 PolarHBondContact O-N 2.84Å; H8-Y98 AromaticContact CE1-CE1 3.51Å; H8-Y98 AromaticContact NE2-CE1 3.55Å
9T98.8Very high96.4Very high44 Ų4453.2 Ų53.227%0.2730%0.304SS..EExtended strand (participates in β ladder)trans-138.3121172-57.20000108.4F21 I22 I93 I94 Q95T9-F21 WeakPolarHBondContact O-CA 3.2Å; T9-I22 PolarHBondContact N-O 3.17Å; T9-I22 PolarHBondContact O-N 2.93Å; T9-I93 HydrophobicContact CG2-CG2 3.96Å; T9-I94 WeakPolarHBondContact CA-O 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å
10A98.6Very high96.5Very high1 Ų154.1 Ų54.11%0.00830%0.303CS..EExtended strand (participates in β ladder)trans-115.6123.5173.400000109.6R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.47Å; A10-R20 WeakPolarHBondContact CA-O 3.17Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; A10-Y73 HydrophobicContact CB-CD1 3.71Å; A10-Y73 HydrophobicContact CB-CG 3.89Å; A10-L77 HydrophobicContact CB-CD1 4.12Å; A10-I93 CarbonylContact O-C 3.51Å; A10-I93 VanDerWaalsContact O-CA 3.3Å; A10-I93 WeakPolarHBondContact O-CA 3.39Å; A10-I94 PolarHBondContact N-O 3.13Å; A10-I94 PolarHBondContact O-N 3.11Å
11M98.4Very high96.6Very high59 Ų5951.6 Ų51.629%0.29129%0.289SS..EExtended strand (participates in β ladder)trans-125.5115.9-175.4179.1173.961.800110.6R13 P19 R20 H92 I93M11-R13 HydrophobicContact CE-CG 4.33Å; M11-R13 HydrophobicContact CG-CG 4.33Å; M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.39Å; M11-P19 WeakPolarHBondContact O-CB 3.38Å; M11-R20 PolarHBondContact N-O 2.82Å; M11-R20 PolarHBondContact O-N 2.73Å; M11-H92 WeakPolarHBondContact CA-O 3.41Å; M11-I93 HydrophobicContact CB-CG1 4.2Å; M11-I93 HydrophobicContact CG-CD1 4.42Å; M11-I93 HydrophobicContact CG-CG1 3.93Å; M11-I93 HydrophobicContact SD-CD1 4.29Å; M11-I93 HydrophobicContact SD-CG1 4.44Å
12S97.6Very high96.9Very high16 Ų1648.6 Ų48.611%0.11227%0.265CS..  trans-70.5143.8172.773.30000110.6S91 H92S12-S91 PolarHBondContact O-OG 2.74Å; S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.66Å; S12-H92 PolarHBondContact OG-O 2.87Å
13R95.6Very high96.9Very high51 Ų5146.5 Ų46.519%0.19226%0.255CS..  trans-138.372.3-177.5-64.8180-85.5-1784.2110.2M11 G15 R16 R20 D38M11-R13 HydrophobicContact CE-CG 4.33Å; M11-R13 HydrophobicContact CG-CG 4.33Å; R13-G15 PolarHBondContact O-N 3.23Å; R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 PolarHBondContact O-N 3.4Å; R13-R20 VanDerWaalsContact CZ-CB 3.42Å; R13-R20 VanDerWaalsContact NH2-CG 3.33Å; R13-D38 IonicContact CZ-OD1 3.35Å; R13-D38 IonicContact CZ-OD2 3.09Å; R13-D38 VanDerWaalsContact CZ-OD2 3.24Å; R13-D38 IonicContact NH1-OD2 2.97Å; R13-D38 PolarHBondContact NH1-OD2 3.29Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.1Å; R13-D38 IonicContact NH2-OD2 2.74Å; R13-D38 PolarHBondContact NH2-OD2 3.28Å
14P92.3Very high96.9Very high56 Ų5646.4 Ų46.436%0.36425%0.253SS..THydrogen-bonded Turntrans-51.4133.5-176.6-25.734.2000112R16 E88 G90P14-R16 PolarHBondContact O-N 3.03Å; P14-E88 WeakPolarHBondContact CB-O 3.22Å; P14-E88 WeakPolarHBondContact CG-O 3.31Å; P14-G90 WeakPolarHBondContact CG-O 3.28Å
15G92.1Very high96.9Very high88 Ų8846.4 Ų46.491%0.90725%0.253SS*.THydrogen-bonded Turntrans73.71.6-177.100000115.7R13R13-G15 PolarHBondContact O-N 3.23Å
16R92.6Very high96.9Very high217 Ų21747.7 Ų47.782%0.81926%0.259SS*.SBendtrans-125.124.2179-57.2-174.3-178.9-174.90.7113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 PolarHBondContact O-N 3.4Å; P14-R16 PolarHBondContact O-N 3.03Å
17G91.1Very high96.9Very high59 Ų5947.3 Ų47.361%0.60826%0.257SS*.SBendtrans94.6-157.7178.600000113.8
18E94.2Very high96.8Very high94 Ų9445.3 Ų45.344%0.43925%0.25SS..SBendtrans-72.9157.6-176.6-70.1-67.6164.900112.5R20 R74E18-R20 PolarHBondContact O-N 2.78Å; E18-R74 VanDerWaalsContact CD-CZ 3.45Å; E18-R74 VanDerWaalsContact CG-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.03Å; E18-R74 IonicContact OE2-CZ 2.76Å; E18-R74 IonicContact OE2-NE 3.18Å; E18-R74 PolarHBondContact OE2-NE 2.92Å; E18-R74 IonicContact OE2-NH1 3.86Å; E18-R74 IonicContact OE2-NH2 3.62Å; E18-R74 PolarHBondContact OE2-NH2 3.39Å
19P96.6Very high96.7Very high23 Ų2352.7 Ų52.715%0.14929%0.289CS..PPolyproline II helixtrans-54.6139.7174.6-26.235.3000112.5M11 R74 L77M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.39Å; M11-P19 WeakPolarHBondContact O-CB 3.38Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.75Å
20R98.2Very high96.7Very high71 Ų7153.2 Ų53.227%0.26829%0.293SS..EExtended strand (participates in β ladder)trans-71.6139.8169.1-152.2166.1174.7173.5-5.5108.7A10 M11 R13 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.47Å; A10-R20 WeakPolarHBondContact CA-O 3.17Å; M11-R20 PolarHBondContact N-O 2.82Å; M11-R20 PolarHBondContact O-N 2.73Å; R13-R20 VanDerWaalsContact CZ-CB 3.42Å; R13-R20 VanDerWaalsContact NH2-CG 3.33Å; E18-R20 PolarHBondContact O-N 2.78Å; R20-I22 HydrophobicContact CG-CD1 4.46Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; R20-D36 IonicContact CZ-OD1 3.64Å; R20-D36 IonicContact CZ-OD2 2.77Å; R20-D36 IonicContact NE-OD1 2.89Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 3.27Å; R20-D36 IonicContact NH2-OD1 3.56Å; R20-D36 PolarHBondContact NH2-OD1 3.39Å; R20-D36 IonicContact NH2-OD2 3.82Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R20-D38 VanDerWaalsContact CD-OD2 3.3Å; R20-D38 WeakPolarHBondContact CD-OD2 3.24Å; R20-D38 HydrophobicContact CG-CB 4.5Å; R20-D38 IonicContact CZ-OD2 2.66Å; R20-D38 IonicContact NE-OD2 3.57Å; R20-D38 PolarHBondContact NE-OD2 3.33Å
21F98.8Very high96.7Very high2 Ų255.8 Ų55.81%0.00931%0.306CS..EExtended strand (participates in β ladder)trans-122.1126.9164.7-178.2-102.5000110.1H8 T9 A10 T23 F35 S37 N69 T70 Y73H8-F21 HydrophobicContact CB-CE2 3.88Å; H8-F21 HydrophobicContact CB-CZ 4.1Å; H8-F21 AromaticContact CG-CZ 3.82Å; H8-F21 AromaticContact ND1-CZ 3.86Å; T9-F21 WeakPolarHBondContact O-CA 3.2Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; F21-T23 HydrophobicContact CE1-CG2 3.75Å; F21-T23 HydrophobicContact CZ-CG2 4.3Å; F21-F35 HydrophobicContact CD1-CD1 4.01Å; F21-F35 AromaticContact CD1-CE1 3.98Å; F21-F35 HydrophobicContact CD1-CE1 3.98Å; F21-F35 HydrophobicContact CE1-CD1 4.39Å; F21-S37 PolarHBondContact N-OG 3.07Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 3.04Å; F21-N69 HydrophobicContact CE1-CB 3.85Å; F21-N69 HydrophobicContact CE2-CB 4.26Å; F21-N69 HydrophobicContact CZ-CB 3.61Å; F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.31Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; F21-Y73 HydrophobicContact CD2-CD2 4.02Å; F21-Y73 HydrophobicContact CD2-CG 4.1Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 AromaticContact CE2-CE2 3.74Å; F21-Y73 HydrophobicContact CE2-CE2 3.74Å; F21-Y73 AromaticContact CE2-CG 3.91Å; F21-Y73 HydrophobicContact CE2-CG 3.91Å; F21-Y73 HydrophobicContact CZ-CD2 4.28Å; F21-Y73 HydrophobicContact CZ-CE2 4.32Å
22I98.8Very high96.7Very high34 Ų3453 Ų5317%0.17429%0.292CS..EExtended strand (participates in β ladder)trans-123.7135.9173.4-61.8166.5000107.6H8 T9 R20 V24 F35H8-I22 CarbonylContact C-O 3.52Å; H8-I22 WeakPolarHBondContact CA-O 3.36Å; T9-I22 PolarHBondContact N-O 3.17Å; T9-I22 PolarHBondContact O-N 2.93Å; R20-I22 HydrophobicContact CG-CD1 4.46Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; I22-V24 HydrophobicContact CG2-CG1 4.34Å; I22-F35 WeakPolarHBondContact CA-O 3.08Å
23T98.8Very high96.7Very high0 Ų052.2 Ų52.20%029%0.287CS..EExtended strand (participates in β ladder)trans-129.1133.5166.11690000110.1F7 H8 F21 R34 F35 K44F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.48Å; H8-T23 WeakPolarHBondContact CD2-CB 3.25Å; H8-T23 PolarHBondContact CD2-OG1 3.45Å; H8-T23 PolarHBondContact NE2-OG1 3.49Å; H8-T23 VanDerWaalsContact NE2-OG1 3.09Å; F21-T23 HydrophobicContact CE1-CG2 3.75Å; F21-T23 HydrophobicContact CZ-CG2 4.3Å; T23-R34 CarbonylContact O-C 3.59Å; T23-R34 WeakPolarHBondContact O-CA 3.39Å; T23-F35 HydrophobicContact CG2-CB 3.61Å; T23-F35 HydrophobicContact CG2-CD1 4.28Å; T23-F35 HydrophobicContact CG2-CG 4.28Å; T23-F35 PolarHBondContact N-O 2.83Å; T23-F35 VanDerWaalsContact N-O 3.09Å; T23-F35 PolarHBondContact O-N 3.35Å; T23-K44 PolarHBondContact OG1-NZ 3.27Å
24V98.9Very high96.9Very high22 Ų2253 Ų5313%0.13329%0.29CS..EExtended strand (participates in β ladder)trans-125.2145.2173.6-68.10000109.8Y6 F7 I22 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.22Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 3.27Å; F7-V24 PolarHBondContact O-N 3.08Å; I22-V24 HydrophobicContact CG2-CG1 4.34Å; V24-Y26 HydrophobicContact CB-CE2 4.29Å; V24-Y26 HydrophobicContact CG2-CD2 4.5Å; V24-Y26 HydrophobicContact CG2-CE2 3.9Å; V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 4.01Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.06Å
25G98.8Very high97.2Very high0 Ų050.4 Ų50.40%027%0.273CS..EExtended strand (participates in β ladder)trans-120.4138.3177.100000110.9R5 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.46Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 2.6Å; G25-V33 PolarHBondContact N-O 3.27Å; G25-V33 PolarHBondContact O-N 3.18Å
26Y98.8Very high97.5Very high73 Ų7347.1 Ų47.129%0.28624%0.235SC..EExtended strand (participates in β ladder)trans-121.4140.4177-74.5-97.9000110.3M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; R5-Y26 PolarHBondContact N-O 3.34Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.91Å; F7-Y26 HydrophobicContact CD2-CD2 3.91Å; F7-Y26 HydrophobicContact CD2-CE2 4.25Å; F7-Y26 AromaticContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CE2 4.36Å; V24-Y26 HydrophobicContact CB-CE2 4.29Å; V24-Y26 HydrophobicContact CG2-CD2 4.5Å; V24-Y26 HydrophobicContact CG2-CE2 3.9Å; Y26-T30 WeakPolarHBondContact CA-O 3.17Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-L31 HydrophobicContact CD1-CB 4.16Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.26Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.37Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å
27V98.6Very high97.8Very high0 Ų038.1 Ų38.10%021%0.205CC..EExtended strand (participates in β ladder)trans-110.6119.7157.6174.40000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; V27-D29 PolarHBondContact O-N 3.07Å; V27-T30 PolarHBondContact N-O 3.27Å; V27-T30 WeakPolarHBondContact O-CB 3.22Å; V27-T30 PolarHBondContact O-N 3.08Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.79Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.45Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; V27-L178 HydrophobicContact CB-CD1 4.42Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å
28D97.1Very high98.1Very high39 Ų3939.1 Ų39.121%0.20920%0.196CC..THydrogen-bonded Turntrans48.5-127-163.6-55.4-40.4000110.2H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.11Å; H2-D28 IonicContact CG-OD1 2.63Å; H2-D28 IonicContact CG-OD2 2.72Å; H2-D28 IonicContact ND1-OD1 3.28Å; H2-D28 IonicContact ND1-OD2 3.28Å; H2-D28 PolarHBondContact ND1-OD2 3.19Å; S3-D28 PolarHBondContact N-OD1 3.28Å; S3-D28 PolarHBondContact O-N 3.25Å; D28-T30 VanDerWaalsContact C-N 3.31Å
29D96.3Very high98.2Very high157 Ų15736.4 Ų36.484%0.8419%0.19SC*.THydrogen-bonded Turntrans-91.110.3177.6-60.7-53.7000113.3V27V27-D29 PolarHBondContact O-N 3.07Å
30T97.9Very high98.2Very high56 Ų5642.8 Ų42.834%0.34423%0.229SC..EExtended strand (participates in β ladder)trans-101.7112.4-175.5-57.30000112.1Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.17Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 3.27Å; V27-T30 WeakPolarHBondContact O-CB 3.22Å; V27-T30 PolarHBondContact O-N 3.08Å; D28-T30 VanDerWaalsContact C-N 3.31Å; T30-F32 PolarHBondContact O-N 2.78Å; T30-A48 HydrophobicContact CG2-CB 4.4Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å
31L98.4Very high98.1Very high54 Ų5443.3 Ų43.328%0.28324%0.244SC..EExtended strand (participates in β ladder)trans-63.5120171.5178.271000109.8V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 4.01Å; Y26-L31 HydrophobicContact CD1-CB 4.16Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.26Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.37Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å; L31-R47 HydrophobicContact CD2-CB 4.05Å; L31-R47 HydrophobicContact CD2-CG 4.04Å; L31-R47 HydrophobicContact CG-CB 3.86Å; L31-R47 HydrophobicContact CG-CG 4.15Å; L31-R47 CarbonylContact O-C 3.59Å
32F98.6Very high98.1Very high0 Ų045.1 Ų45.10%026%0.255CS..EExtended strand (participates in β ladder)trans-117.5-22.9-177.780-83.2000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.48Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 2.6Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; T30-F32 PolarHBondContact O-N 2.78Å; F32-R47 PolarHBondContact O-N 3.02Å; F32-A48 HydrophobicContact CB-CB 4.13Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.64Å; F32-W50 HydrophobicContact CD2-CH2 3.64Å; F32-W50 AromaticContact CD2-CZ3 3.93Å; F32-W50 HydrophobicContact CD2-CZ3 3.93Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 VanDerWaalsContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.88Å; F32-I51 HydrophobicContact CD2-CG1 3.92Å; F32-I51 HydrophobicContact CE2-CD1 4.07Å; F32-I51 HydrophobicContact CE2-CG1 4.44Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.29Å; F32-Y170 HydrophobicContact CE2-CD2 4.07Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CD2 4.13Å; F32-Y170 AromaticContact CZ-CE2 3.76Å; F32-Y170 HydrophobicContact CZ-CE2 3.76Å
33V98.7Very high98Very high0 Ų050.4 Ų50.40%027%0.273CS..EExtended strand (participates in β ladder)trans-143.1150.2176.6-740000112.8Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.91Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; G25-V33 PolarHBondContact N-O 3.27Å; G25-V33 PolarHBondContact O-N 3.18Å; V33-K44 HydrophobicContact CB-CD 4.31Å; V33-K44 HydrophobicContact CB-CG 4.28Å; V33-K44 HydrophobicContact CG1-CG 4.41Å; V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 4.01Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34R98.8Very high98Very high68 Ų6850.8 Ų50.826%0.25728%0.275SS..EExtended strand (participates in β ladder)trans-140.4145.6173.8179.4178.8174.888.24.8111T23 V24 D36 E45 R47T23-R34 CarbonylContact O-C 3.59Å; T23-R34 WeakPolarHBondContact O-CA 3.39Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.06Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 3.65Å; R34-D36 PolarHBondContact NH2-OD2 2.89Å; R34-E45 PolarHBondContact N-O 2.84Å; R34-E45 PolarHBondContact O-N 2.9Å; R34-R47 HydrophobicContact CB-CG 3.94Å
35F98.9Very high98Very high1 Ų152.3 Ų52.30%0.00428%0.28CS..EExtended strand (participates in β ladder)trans-133.1145.3162.2170.9-80.9000108.8F21 I22 T23 P42 R43 K44 S66 K67F21-F35 HydrophobicContact CD1-CD1 4.01Å; F21-F35 AromaticContact CD1-CE1 3.98Å; F21-F35 HydrophobicContact CD1-CE1 3.98Å; F21-F35 HydrophobicContact CE1-CD1 4.39Å; I22-F35 WeakPolarHBondContact CA-O 3.08Å; T23-F35 HydrophobicContact CG2-CB 3.61Å; T23-F35 HydrophobicContact CG2-CD1 4.28Å; T23-F35 HydrophobicContact CG2-CG 4.28Å; T23-F35 PolarHBondContact N-O 2.83Å; T23-F35 VanDerWaalsContact N-O 3.09Å; T23-F35 PolarHBondContact O-N 3.35Å; F35-P42 HydrophobicContact CE2-CB 3.81Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; F35-K44 HydrophobicContact CB-CD 3.89Å; F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.24Å
36D98.7Very high98Very high20 Ų2054.6 Ų54.611%0.10730%0.295CS..EExtended strand (participates in β ladder)trans-139.8120.4177.9-161.5-28.6000109.6R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.64Å; R20-D36 IonicContact CZ-OD2 2.77Å; R20-D36 IonicContact NE-OD1 2.89Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 3.27Å; R20-D36 IonicContact NH2-OD1 3.56Å; R20-D36 PolarHBondContact NH2-OD1 3.39Å; R20-D36 IonicContact NH2-OD2 3.82Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 3.65Å; R34-D36 PolarHBondContact NH2-OD2 2.89Å; D36-D38 PolarHBondContact O-N 2.82Å; D36-D38 PolarHBondContact OD1-N 2.81Å; D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 2.7Å
37S98.3Very high98Very high28 Ų2856.9 Ų56.920%0.19630%0.303CS..THydrogen-bonded Turntrans-66-21.2-179.467.60000113.3F21 A39F21-S37 PolarHBondContact N-OG 3.07Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 3.04Å; S37-A39 VanDerWaalsContact C-N 3.34Å
38D97.4Very high97.9Very high79 Ų7957.2 Ų57.242%0.42231%0.306SS..THydrogen-bonded Turntrans-87.1-3.8-179.8-75.98.3000113R13 R20 D36R13-D38 IonicContact CZ-OD1 3.35Å; R13-D38 IonicContact CZ-OD2 3.09Å; R13-D38 VanDerWaalsContact CZ-OD2 3.24Å; R13-D38 IonicContact NH1-OD2 2.97Å; R13-D38 PolarHBondContact NH1-OD2 3.29Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.1Å; R13-D38 IonicContact NH2-OD2 2.74Å; R13-D38 PolarHBondContact NH2-OD2 3.28Å; R20-D38 VanDerWaalsContact CD-OD2 3.3Å; R20-D38 WeakPolarHBondContact CD-OD2 3.24Å; R20-D38 HydrophobicContact CG-CB 4.5Å; R20-D38 IonicContact CZ-OD2 2.66Å; R20-D38 IonicContact NE-OD2 3.57Å; R20-D38 PolarHBondContact NE-OD2 3.33Å; D36-D38 PolarHBondContact O-N 2.82Å; D36-D38 PolarHBondContact OD1-N 2.81Å
39A97.1Very high97.9Very high38 Ų3860.3 Ų60.331%0.31433%0.328SS..SBendtrans-63.9148.417600000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 2.7Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 2.99Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.31Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å
40T96.3Very high97.9Very high157 Ų15753.5 Ų53.596%0.96329%0.291SS*.SBendtrans-57.2-32.7177-49.50000112.5
41S96.7Very high97.9Very high82 Ų8250.9 Ų50.957%0.57327%0.274SS*.SBendtrans-13287.9172.4-1700000109A39 R43A39-S41 PolarHBondContact O-N 2.99Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 2.89Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.4Very high97.8Very high39 Ų3954.2 Ų54.225%0.25329%0.289SS..  trans-64.5112.9-175.5-23.735000112.1F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.81Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; A39-P42 WeakPolarHBondContact O-CD 3.31Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.37Å
43R98.3Very high97.6Very high146 Ų14660.1 Ų60.155%0.55132%0.316SS*.  trans-144.4159.2177.164.6-176.3175.6178.9-0.9111.1F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; S41-R43 PolarHBondContact O-N 2.89Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-E45 HydrophobicContact CG-CG 3.81Å; R43-E45 IonicContact NE-OE1 2.88Å; R43-T63 HydrophobicContact CB-CG2 4.17Å
44K98.6Very high97.5Very high8 Ų860.6 Ų60.64%0.03532%0.318CS..  trans-74.6125.8169.7-16376.6155.7-179.20107.4T23 V33 F35 W59 E62 T63T23-K44 PolarHBondContact OG1-NZ 3.27Å; V33-K44 HydrophobicContact CB-CD 4.31Å; V33-K44 HydrophobicContact CB-CG 4.28Å; V33-K44 HydrophobicContact CG1-CG 4.41Å; F35-K44 HydrophobicContact CB-CD 3.89Å; K44-W59 HydrophobicContact CB-CE3 4.31Å; K44-W59 HydrophobicContact CG-CE3 4.42Å; K44-W59 HydrophobicContact CG-CZ3 4.25Å; K44-E62 HydrophobicContact CB-CB 3.91Å; K44-E62 HydrophobicContact CG-CB 3.83Å; K44-T63 PolarHBondContact N-OG1 3.33Å
45E98.4Very high97.5Very high54 Ų5458.8 Ų58.825%0.25232%0.321SS..EExtended strand (participates in β ladder)trans-117.8140.4-173.4-63-176.8145.200110.9V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.32Å; R34-E45 PolarHBondContact N-O 2.84Å; R34-E45 PolarHBondContact O-N 2.9Å; R43-E45 HydrophobicContact CG-CG 3.81Å; R43-E45 IonicContact NE-OE1 2.88Å; E45-R47 IonicContact OE2-CZ 3.98Å; E45-R47 IonicContact OE2-NH2 3.61Å; E45-R47 PolarHBondContact OE2-NH2 2.92Å
46P98.4Very high97.4Very high47 Ų4762.7 Ų62.731%0.30535%0.346SS..EExtended strand (participates in β ladder)trans-66.3146.9171.929.4-34.8000110.8I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.55Å; P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.34Å
47R98.3Very high97.4Very high122 Ų12268.5 Ų68.546%0.4637%0.373SS..  trans-131.41.1174.7-61.1-64.8169.3172.8-3.6113.1L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 4.05Å; L31-R47 HydrophobicContact CD2-CG 4.04Å; L31-R47 HydrophobicContact CG-CB 3.86Å; L31-R47 HydrophobicContact CG-CG 4.15Å; L31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.02Å; R34-R47 HydrophobicContact CB-CG 3.94Å; E45-R47 IonicContact OE2-CZ 3.98Å; E45-R47 IonicContact OE2-NH2 3.61Å; E45-R47 PolarHBondContact OE2-NH2 2.92Å
48A97.1Very high97.3Very high6 Ų668 Ų685%0.0537%0.366CS..SBendtrans-137.7145.5172.100000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.4Å; F32-A48 HydrophobicContact CB-CB 4.13Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 2.78Å; A48-I51 WeakPolarHBondContact O-CG2 3.37Å; A48-I51 PolarHBondContact O-N 2.9Å
49P96.8Very high97.4Very high105 Ų10566 Ų6668%0.68235%0.353SS*.G310 helixtrans-59.8-37.9-175.7-2634.7000113.9I51 E52P49-I51 PolarHBondContact O-N 3.28Å; P49-E52 WeakPolarHBondContact O-CB 3.22Å; P49-E52 PolarHBondContact O-N 3.4Å
50W96.3Very high97.5Very high14 Ų1469.7 Ų69.75%0.05337%0.367CS..G310 helixtrans-69.8-13.3-175.653.7-106.2000114.5V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.79Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.64Å; F32-W50 HydrophobicContact CD2-CH2 3.64Å; F32-W50 AromaticContact CD2-CZ3 3.93Å; F32-W50 HydrophobicContact CD2-CZ3 3.93Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 VanDerWaalsContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 2.78Å; W50-Q53 WeakPolarHBondContact O-CG 3.33Å; W50-Y170 HydrophobicContact CH2-CG 4.27Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 AromaticContact CZ3-CG 3.7Å; W50-Y170 HydrophobicContact CZ3-CG 3.7Å; W50-N173 HydrophobicContact CB-CB 4.35Å; W50-L178 HydrophobicContact CD2-CD1 4.45Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.34Å
51I97.7Very high97.6Very high0 Ų069.1 Ų69.10%035%0.348CS..G310 helixtrans-88.7-17.8173.2-163.471.8000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.88Å; F32-I51 HydrophobicContact CD2-CG1 3.92Å; F32-I51 HydrophobicContact CE2-CD1 4.07Å; F32-I51 HydrophobicContact CE2-CG1 4.44Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.29Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.55Å; A48-I51 WeakPolarHBondContact O-CG2 3.37Å; A48-I51 PolarHBondContact O-N 2.9Å; P49-I51 PolarHBondContact O-N 3.28Å; I51-Q53 PolarHBondContact O-N 2.89Å; I51-E54 HydrophobicContact CD1-CG 3.57Å; I51-E54 HydrophobicContact CG1-CG 4.02Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.08Å; I51-E54 VanDerWaalsContact O-CG 3.3Å; I51-E54 WeakPolarHBondContact O-CG 3.44Å; I51-E54 PolarHBondContact O-N 3.42Å; I51-Y58 HydrophobicContact CD1-CE1 4.31Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.01Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 VanDerWaalsContact O-CZ2 3.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.3Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E96.3Very high97.6Very high125 Ų12566.4 Ų66.458%0.58433%0.326SS*.THydrogen-bonded Turntrans-65.4-21.3-177.6-63.4-178.3-171.300113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P49-E52 WeakPolarHBondContact O-CB 3.22Å; P49-E52 PolarHBondContact O-N 3.4Å; E52-E54 PolarHBondContact O-N 3.41Å
53Q95.3Very high97.7Very high123 Ų12365.2 Ų65.258%0.57532%0.318SS*.THydrogen-bonded Turntrans-71.2-11.1174.369.4-174.55600114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.33Å; I51-Q53 PolarHBondContact O-N 2.89Å; Q53-N173 PolarHBondContact NE2-ND2 3.02Å; Q53-N173 PolarHBondContact NE2-OD1 2.84Å
54E97.3Very high97.7Very high11 Ų1163.5 Ų63.55%0.05132%0.316CS..SBendtrans-63.1135.9172.9-68.6-61.615200111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.57Å; I51-E54 HydrophobicContact CG1-CG 4.02Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.08Å; I51-E54 VanDerWaalsContact O-CG 3.3Å; I51-E54 WeakPolarHBondContact O-CG 3.44Å; I51-E54 PolarHBondContact O-N 3.42Å; E52-E54 PolarHBondContact O-N 3.41Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.07Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.8Å; E54-Y58 HydrophobicContact CG-CE1 3.97Å; E54-Y58 HydrophobicContact CG-CG 4.09Å; E54-W59 HydrophobicContact CB-CZ2 4.25Å; E54-W59 PolarHBondContact O-NE1 3.23Å; E54-R169 IonicContact OE1-CZ 3.35Å; E54-R169 VanDerWaalsContact OE1-CZ 3.28Å; E54-R169 IonicContact OE1-NE 2.91Å; E54-R169 PolarHBondContact OE1-NE 3.45Å; E54-R169 IonicContact OE1-NH2 3.37Å; E54-R169 PolarHBondContact OE1-NH2 3.17Å; E54-R169 VanDerWaalsContact OE1-NH2 3.11Å; E54-R169 IonicContact OE2-CZ 2.78Å; E54-R169 VanDerWaalsContact OE2-CZ 3.28Å; E54-R169 IonicContact OE2-NE 3.79Å; E54-R169 IonicContact OE2-NH2 3.65Å; E54-R169 PolarHBondContact OE2-NH2 3.13Å; E54-N173 PolarHBondContact OE1-ND2 3.01Å
55G97.1Very high97.7Very high29 Ų2966.5 Ų66.530%0.29933%0.332SS..  trans-68.5165.3-178.100000113.8E57 Y58 W59G55-E57 PolarHBondContact O-N 2.95Å; G55-Y58 WeakPolarHBondContact O-CB 3.32Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 2.9Å
56P97.6Very high97.7Very high84 Ų8464 Ų6455%0.54532%0.32SS..Hα-helixtrans-56.9-33.8-179.723.2-32.4000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.02Å; P56-W59 PolarHBondContact O-N 2.94Å; P56-W59 VanDerWaalsContact O-N 3.16Å; P56-D60 PolarHBondContact O-N 3.43Å
57E98Very high97.7Very high142 Ų14266.2 Ų66.266%0.66433%0.325SS*.Hα-helixtrans-63-34.3179.3-6078-171.200112.5G55 R61G55-E57 PolarHBondContact O-N 2.95Å; E57-R61 VanDerWaalsContact O-CB 3.25Å; E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.79Å; E57-R61 VanDerWaalsContact O-N 3.09Å
58Y97.9Very high97.7Very high16 Ų1663.9 Ų63.96%0.06333%0.325CS..Hα-helixtrans-65-49.9174.2169.6-94.2000110.2I51 E54 G55 P56 D60 R61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.31Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.07Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.8Å; E54-Y58 HydrophobicContact CG-CE1 3.97Å; E54-Y58 HydrophobicContact CG-CG 4.09Å; G55-Y58 WeakPolarHBondContact O-CB 3.32Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.02Å; Y58-D60 PolarHBondContact O-N 2.95Å; Y58-R61 PolarHBondContact O-N 2.78Å; Y58-E62 HydrophobicContact CD1-CG 4.35Å; Y58-E62 HydrophobicContact CD2-CG 4.11Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.41Å; Y58-E62 WeakPolarHBondContact O-CB 3.3Å; Y58-E62 WeakPolarHBondContact O-CG 3.29Å; Y58-E62 PolarHBondContact O-N 2.98Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.46Å
59W98.5Very high97.7Very high39 Ų3965 Ų6515%0.14833%0.33CS..Hα-helixtrans-64.7-39.8-178-65113.4000113V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.01Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; K44-W59 HydrophobicContact CB-CE3 4.31Å; K44-W59 HydrophobicContact CG-CE3 4.42Å; K44-W59 HydrophobicContact CG-CZ3 4.25Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.34Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.01Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 VanDerWaalsContact O-CZ2 3.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.3Å; E54-W59 HydrophobicContact CB-CZ2 4.25Å; E54-W59 PolarHBondContact O-NE1 3.23Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 2.9Å; P56-W59 PolarHBondContact O-N 2.94Å; P56-W59 VanDerWaalsContact O-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.35Å; W59-T63 PolarHBondContact O-N 3.04Å; W59-T63 PolarHBondContact O-OG1 3.01Å
60D98.4Very high97.8Very high114 Ų11460.8 Ų60.861%0.6130%0.302SS*.Hα-helixtrans-64.6-45.4176-75.8-18.7000111P56 Y58 T63 Q64P56-D60 PolarHBondContact O-N 3.43Å; Y58-D60 PolarHBondContact O-N 2.95Å; D60-T63 PolarHBondContact O-N 3.33Å; D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 2.62Å
61R98.3Very high97.9Very high145 Ų14564.4 Ų64.455%0.54732%0.32SS..Hα-helixtrans-62.1-50.5177.3-173.8-178.971.2-169.30.7111.8E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.25Å; E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.79Å; E57-R61 VanDerWaalsContact O-N 3.09Å; Y58-R61 PolarHBondContact O-N 2.78Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.17Å; R61-Q64 PolarHBondContact O-N 3.41Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.34Å; R61-I65 PolarHBondContact O-N 2.84Å
62E98.4Very high97.9Very high25 Ų2567 Ų6712%0.11734%0.336CS..Hα-helixtrans-64.7-34.8-179.5-69.3-55.4122.100112.3K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.91Å; K44-E62 HydrophobicContact CG-CB 3.83Å; Y58-E62 HydrophobicContact CD1-CG 4.35Å; Y58-E62 HydrophobicContact CD2-CG 4.11Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.41Å; Y58-E62 WeakPolarHBondContact O-CB 3.3Å; Y58-E62 WeakPolarHBondContact O-CG 3.29Å; Y58-E62 PolarHBondContact O-N 2.98Å; E62-S66 WeakPolarHBondContact O-CB 3.5Å; E62-S66 PolarHBondContact O-N 3.04Å; E62-S66 PolarHBondContact O-OG 3Å
63T98.7Very high98Very high14 Ų1461.4 Ų61.49%0.08631%0.309CS..Hα-helixtrans-64.1-46.3172.6-66.60000110.9R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.17Å; K44-T63 PolarHBondContact N-OG1 3.33Å; W59-T63 WeakPolarHBondContact O-CB 3.35Å; W59-T63 PolarHBondContact O-N 3.04Å; W59-T63 PolarHBondContact O-OG1 3.01Å; D60-T63 PolarHBondContact O-N 3.33Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.17Å; T63-S66 PolarHBondContact O-N 3.46Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.29Å; T63-K67 PolarHBondContact O-N 2.72Å
64Q98.6Very high98.1Very high110 Ų11057.9 Ų57.951%0.51429%0.291SS..Hα-helixtrans-65-41.8179.9-171.959.12200111.9D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 2.62Å; R61-Q64 PolarHBondContact O-N 3.41Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.12Å; Q64-K67 PolarHBondContact O-N 3.32Å; Q64-T68 PolarHBondContact O-N 2.84Å; Q64-T68 PolarHBondContact O-OG1 2.83Å
65I98.1Very high98.2Very high71 Ų7163 Ų6336%0.36432%0.315SS..Hα-helixtrans-57.9-45.5173.1-69.4167.1000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.34Å; R61-I65 PolarHBondContact O-N 2.84Å; I65-K67 VanDerWaalsContact C-N 3.33Å; I65-K67 PolarHBondContact O-N 3.07Å; I65-T68 PolarHBondContact O-N 2.04Å; I65-N69 WeakPolarHBondContact O-CB 3.38Å; I65-N69 PolarHBondContact O-N 2.97Å; I65-N69 PolarHBondContact O-ND2 2.95Å
66S98.6Very high98.2Very high2 Ų265 Ų651%0.01432%0.319CS..Hα-helixtrans-64.6-36.1179.3-58.20000112.6F35 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; E62-S66 WeakPolarHBondContact O-CB 3.5Å; E62-S66 PolarHBondContact O-N 3.04Å; E62-S66 PolarHBondContact O-OG 3Å; T63-S66 PolarHBondContact O-N 3.46Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.12Å; S66-N69 PolarHBondContact O-N 3.45Å; S66-T70 PolarHBondContact O-N 3.44Å; S66-T70 PolarHBondContact O-OG1 2.87Å
67K98.3Very high98.2Very high94 Ų9461.3 Ų61.341%0.40929%0.294SS..Hα-helixtrans-67.1-43.3173.6-73.1175.8177.8175.30112.2F35 P42 T63 Q64 I65 N69 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.24Å; P42-K67 WeakPolarHBondContact O-CE 3.37Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.29Å; T63-K67 PolarHBondContact O-N 2.72Å; Q64-K67 PolarHBondContact O-N 3.32Å; I65-K67 VanDerWaalsContact C-N 3.33Å; I65-K67 PolarHBondContact O-N 3.07Å; K67-N69 VanDerWaalsContact C-N 3.34Å; K67-T70 WeakPolarHBondContact O-CB 3.12Å; K67-T70 PolarHBondContact O-N 3.03Å; K67-Q71 PolarHBondContact O-N 2.7Å
68T98.4Very high98.2Very high72 Ų7261 Ų6144%0.44229%0.287SS..Hα-helixtrans-61.8-42.6174.1-60.70000111.3Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.84Å; Q64-T68 PolarHBondContact O-OG1 2.83Å; I65-T68 PolarHBondContact O-N 2.04Å; T68-T70 VanDerWaalsContact C-N 3.32Å; T68-T70 PolarHBondContact O-N 2.82Å; T68-Q71 PolarHBondContact O-N 2.91Å; T68-T72 PolarHBondContact O-N 2.86Å; T68-T72 PolarHBondContact O-OG1 3Å
69N98.3Very high98.2Very high31 Ų3161.7 Ų61.717%0.16629%0.293CS..Hα-helixtrans-61.8-40.5175.2-74.6-21.5000111.4F21 I65 S66 K67 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 3.85Å; F21-N69 HydrophobicContact CE2-CB 4.26Å; F21-N69 HydrophobicContact CZ-CB 3.61Å; I65-N69 WeakPolarHBondContact O-CB 3.38Å; I65-N69 PolarHBondContact O-N 2.97Å; I65-N69 PolarHBondContact O-ND2 2.95Å; S66-N69 PolarHBondContact O-N 3.45Å; K67-N69 VanDerWaalsContact C-N 3.34Å; N69-Q71 PolarHBondContact O-N 2.99Å; N69-T72 PolarHBondContact O-N 3.03Å; N69-T72 VanDerWaalsContact O-N 3.09Å; N69-Y73 HydrophobicContact CB-CD2 4.32Å; N69-Y73 HydrophobicContact CB-CE2 4.4Å; N69-Y73 VanDerWaalsContact O-CD2 3.28Å; N69-Y73 WeakPolarHBondContact O-CD2 3.1Å; N69-Y73 PolarHBondContact O-N 3.09Å
70T98.3Very high98.2Very high16 Ų1660.2 Ų60.210%0.09829%0.289CS..Hα-helixtrans-53.7-41.3176-580000112F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.31Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; S66-T70 PolarHBondContact O-N 3.44Å; S66-T70 PolarHBondContact O-OG1 2.87Å; K67-T70 WeakPolarHBondContact O-CB 3.12Å; K67-T70 PolarHBondContact O-N 3.03Å; T68-T70 VanDerWaalsContact C-N 3.32Å; T68-T70 PolarHBondContact O-N 2.82Å; T70-R74 PolarHBondContact O-N 3.11Å
71Q98Very high98.1Very high89 Ų8956.1 Ų56.142%0.41627%0.267SS..Hα-helixtrans-72-44.1176.1-59.1-52.2-48.200112.3K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.7Å; T68-Q71 PolarHBondContact O-N 2.91Å; N69-Q71 PolarHBondContact O-N 2.99Å; Q71-Y73 PolarHBondContact O-N 3.04Å; Q71-R74 WeakPolarHBondContact O-CB 3.5Å; Q71-R74 PolarHBondContact O-N 2.72Å; Q71-E75 PolarHBondContact O-N 2.82Å; Q71-E75 VanDerWaalsContact O-N 3.16Å
72T98.1Very high98.1Very high55 Ų5557.1 Ų57.134%0.33727%0.271SS..Hα-helixtrans-58.2-47179.4-56.90000111.4T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.86Å; T68-T72 PolarHBondContact O-OG1 3Å; N69-T72 PolarHBondContact O-N 3.03Å; N69-T72 VanDerWaalsContact O-N 3.09Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.63Å; T72-E75 PolarHBondContact O-N 2.78Å; T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.69Å; T72-N76 PolarHBondContact O-OD1 2.67Å
73Y98Very high98.1Very high8 Ų858.2 Ų58.23%0.03127%0.274CS..Hα-helixtrans-70.7-28.6-179.4-81.8-93.5000113.3H8 A10 F21 N69 Q71 E75 N76 L77 I94 R96H8-Y73 HydrophobicContact CB-CE1 4.47Å; H8-Y73 HydrophobicContact CB-CE2 4.47Å; H8-Y73 AromaticContact ND1-CE2 3.72Å; H8-Y73 AromaticContact ND1-CZ 3.77Å; H8-Y73 PolarHBondContact ND1-OH 2.97Å; A10-Y73 HydrophobicContact CB-CD1 3.71Å; A10-Y73 HydrophobicContact CB-CG 3.89Å; F21-Y73 HydrophobicContact CD2-CD2 4.02Å; F21-Y73 HydrophobicContact CD2-CG 4.1Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 AromaticContact CE2-CE2 3.74Å; F21-Y73 HydrophobicContact CE2-CE2 3.74Å; F21-Y73 AromaticContact CE2-CG 3.91Å; F21-Y73 HydrophobicContact CE2-CG 3.91Å; F21-Y73 HydrophobicContact CZ-CD2 4.28Å; F21-Y73 HydrophobicContact CZ-CE2 4.32Å; N69-Y73 HydrophobicContact CB-CD2 4.32Å; N69-Y73 HydrophobicContact CB-CE2 4.4Å; N69-Y73 VanDerWaalsContact O-CD2 3.28Å; N69-Y73 WeakPolarHBondContact O-CD2 3.1Å; N69-Y73 PolarHBondContact O-N 3.09Å; Q71-Y73 PolarHBondContact O-N 3.04Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-N76 PolarHBondContact O-N 3.33Å; Y73-L77 WeakPolarHBondContact O-CG 3.48Å; Y73-L77 PolarHBondContact O-N 3.09Å; Y73-I94 HydrophobicContact CD1-CB 4.2Å; Y73-I94 HydrophobicContact CD1-CG2 3.75Å; Y73-I94 HydrophobicContact CE1-CG2 3.65Å; Y73-R96 HydrophobicContact CE1-CB 4.48Å; Y73-R96 WeakPolarHBondContact OH-CB 3.42Å; Y73-R96 WeakPolarHBondContact OH-CD 3.08Å
74R97.9Very high98Very high48 Ų4860.5 Ų60.518%0.18128%0.282CS..Hα-helixtrans-61.1-44.1170.6177-169.2-61.9-179-13.6111.1E18 P19 T70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-CZ 3.45Å; E18-R74 VanDerWaalsContact CG-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.03Å; E18-R74 IonicContact OE2-CZ 2.76Å; E18-R74 IonicContact OE2-NE 3.18Å; E18-R74 PolarHBondContact OE2-NE 2.92Å; E18-R74 IonicContact OE2-NH1 3.86Å; E18-R74 IonicContact OE2-NH2 3.62Å; E18-R74 PolarHBondContact OE2-NH2 3.39Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.19Å; T70-R74 PolarHBondContact O-N 3.11Å; Q71-R74 WeakPolarHBondContact O-CB 3.5Å; Q71-R74 PolarHBondContact O-N 2.72Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.63Å; R74-R78 PolarHBondContact O-N 3.2Å
75E97.9Very high97.9Very high120 Ų12062.5 Ų62.556%0.56130%0.296SS*.Hα-helixtrans-69.9-37.3176.2-67.2-177.7176.900112.3Q71 T72 Y73 L77 R78 T79Q71-E75 PolarHBondContact O-N 2.82Å; Q71-E75 VanDerWaalsContact O-N 3.16Å; T72-E75 PolarHBondContact O-N 2.78Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 3.35Å; E75-R78 PolarHBondContact O-N 3.26Å; E75-T79 PolarHBondContact O-N 2.92Å; E75-T79 PolarHBondContact O-OG1 3.19Å; E75-T79 VanDerWaalsContact O-OG1 3.09Å
76N98.1Very high97.9Very high71 Ų7162.2 Ų62.238%0.3829%0.293SS..Hα-helixtrans-62.7-41.7175.4-68.5-11.9000111.4T72 Y73 R78 T79 A80 I94T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.69Å; T72-N76 PolarHBondContact O-OD1 2.67Å; Y73-N76 PolarHBondContact O-N 3.33Å; N76-R78 PolarHBondContact O-N 2.88Å; N76-T79 PolarHBondContact O-N 3.23Å; N76-T79 VanDerWaalsContact O-N 3.13Å; N76-A80 WeakPolarHBondContact O-CB 3.42Å; N76-A80 PolarHBondContact O-N 3.16Å; N76-I94 HydrophobicContact CB-CD1 3.68Å
77L98.3Very high97.7Very high5 Ų565.9 Ų65.93%0.02632%0.319CS..Hα-helixtrans-58.4-45.5174.3-79163.8000111.6A10 P19 Y73 E75 T79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.12Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.75Å; Y73-L77 WeakPolarHBondContact O-CG 3.48Å; Y73-L77 PolarHBondContact O-N 3.09Å; E75-L77 PolarHBondContact O-N 3.35Å; L77-T79 VanDerWaalsContact C-N 3.29Å; L77-T79 PolarHBondContact O-N 3.03Å; L77-A80 PolarHBondContact O-N 3.5Å; L77-L81 WeakPolarHBondContact O-CG 3.24Å; L77-L81 PolarHBondContact O-N 2.67Å; L77-L81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.18Å; L77-I94 HydrophobicContact CB-CD1 4.49Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.86Å; L77-I94 HydrophobicContact CG-CD1 3.93Å; L77-I94 HydrophobicContact CG-CG1 4.29Å; L77-Y117 HydrophobicContact CD2-CE2 4.49Å
78R97.2Very high97.4Very high135 Ų13569.3 Ų69.351%0.50934%0.336SS..Hα-helixtrans-63.2-35.7175.7-67.4175.2-177.9166.21.1112.3R74 E75 N76 R82R74-R78 PolarHBondContact O-N 3.2Å; E75-R78 PolarHBondContact O-N 3.26Å; N76-R78 PolarHBondContact O-N 2.88Å; R78-R82 PolarHBondContact O-N 3.11Å
79T97.9Very high97.1Very high32 Ų3270 Ų7020%0.19635%0.349CS..Hα-helixtrans-71.5-42177.7-63.30000111.8E75 N76 L77 L81 R82 Y83E75-T79 PolarHBondContact O-N 2.92Å; E75-T79 PolarHBondContact O-OG1 3.19Å; E75-T79 VanDerWaalsContact O-OG1 3.09Å; N76-T79 PolarHBondContact O-N 3.23Å; N76-T79 VanDerWaalsContact O-N 3.13Å; L77-T79 VanDerWaalsContact C-N 3.29Å; L77-T79 PolarHBondContact O-N 3.03Å; T79-L81 PolarHBondContact O-N 2.87Å; T79-R82 WeakPolarHBondContact O-CB 3.07Å; T79-R82 PolarHBondContact O-N 3.28Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 2.91Å; T79-Y83 HydrophobicContact CG2-CD1 4.28Å; T79-Y83 HydrophobicContact CG2-CD2 4.2Å; T79-Y83 HydrophobicContact CG2-CE1 3.83Å; T79-Y83 HydrophobicContact CG2-CE2 3.72Å; T79-Y83 HydrophobicContact CG2-CG 4.47Å; T79-Y83 PolarHBondContact O-N 2.97Å
80A97.6Very high96.9Very high8 Ų869.6 Ų69.67%0.06635%0.352CS..Hα-helixtrans-59.6-45.1176.200000111.4N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.42Å; N76-A80 PolarHBondContact O-N 3.16Å; L77-A80 PolarHBondContact O-N 3.5Å; A80-R82 PolarHBondContact O-N 2.93Å; A80-R82 VanDerWaalsContact O-N 3.17Å; A80-Y83 PolarHBondContact O-N 2.94Å; A80-Y84 VanDerWaalsContact O-CD2 3.28Å; A80-Y84 WeakPolarHBondContact O-CD2 3.27Å; A80-Y84 PolarHBondContact O-N 2.8Å; A80-Y117 HydrophobicContact CB-CD2 4.07Å; A80-Y117 HydrophobicContact CB-CE1 4.1Å; A80-Y117 HydrophobicContact CB-CE2 3.59Å
81L97.4Very high96.8Very high27 Ų2772.2 Ų72.214%0.14137%0.371CS..Hα-helixtrans-51-43.3174.1-73.4176000112.4L77 T79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CG 3.24Å; L77-L81 PolarHBondContact O-N 2.67Å; L77-L81 VanDerWaalsContact O-N 3.1Å; T79-L81 PolarHBondContact O-N 2.87Å; L81-N85 WeakPolarHBondContact O-CA 3.45Å; L81-N85 PolarHBondContact O-N 3.44Å; L81-Q86 HydrophobicContact CD2-CB 3.71Å; L81-Q86 PolarHBondContact O-N 2.85Å; L81-E88 HydrophobicContact CD1-CG 4.43Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.22Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.3Å
82R97.5Very high96.8Very high167 Ų16768.7 Ų68.763%0.6336%0.355SS*.Hα-helixtrans-69.5-41177.5-66.6-176.7-65.3-147.3-1.7112.5R78 T79 A80 Y84 N85R78-R82 PolarHBondContact O-N 3.11Å; T79-R82 WeakPolarHBondContact O-CB 3.07Å; T79-R82 PolarHBondContact O-N 3.28Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 2.91Å; A80-R82 PolarHBondContact O-N 2.93Å; A80-R82 VanDerWaalsContact O-N 3.17Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 2.84Å; R82-N85 PolarHBondContact O-N 2.91Å
83Y97.9Very high96.8Very high48 Ų4868.7 Ų68.719%0.18835%0.352CS..Hα-helixtrans-64.5-35.2-179.9-71.3-4.8000112.5T79 A80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.28Å; T79-Y83 HydrophobicContact CG2-CD2 4.2Å; T79-Y83 HydrophobicContact CG2-CE1 3.83Å; T79-Y83 HydrophobicContact CG2-CE2 3.72Å; T79-Y83 HydrophobicContact CG2-CG 4.47Å; T79-Y83 PolarHBondContact O-N 2.97Å; A80-Y83 PolarHBondContact O-N 2.94Å; Y83-I141 HydrophobicContact CD1-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 4.11Å; Y83-I141 HydrophobicContact CE2-CB 4.23Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.49Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.42Å; Y83-K145 PolarHBondContact OH-NZ 2.85Å
84Y97.8Very high96.9Very high62 Ų6269 Ų6924%0.24335%0.354CS..THydrogen-bonded Turntrans-97.44.1179.8-67.2-75000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.28Å; A80-Y84 WeakPolarHBondContact O-CD2 3.27Å; A80-Y84 PolarHBondContact O-N 2.8Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 2.84Å; Y84-Q86 PolarHBondContact O-N 3.16Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.38Å; Y84-Y117 HydrophobicContact CD2-CE1 3.38Å; Y84-Y117 AromaticContact CE2-CD1 3.33Å; Y84-Y117 HydrophobicContact CE2-CD1 3.33Å; Y84-Y117 AromaticContact CE2-CE1 3.63Å; Y84-Y117 HydrophobicContact CE2-CE1 3.63Å; Y84-Y117 HydrophobicContact CE2-CG 4.24Å; Y84-Y117 HydrophobicContact CG-CE1 4.18Å; Y84-Y122 HydrophobicContact CE2-CD2 4.49Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.36Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.31Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.32Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 PolarHBondContact OH-OD1 2.76Å; Y84-D136 PolarHBondContact OH-OD2 3.14Å; Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å
85N97.1Very high96.9Very high152 Ų15270.7 Ų70.781%0.81336%0.364SS*.THydrogen-bonded Turntrans51.940.5-176-56.9-61.4000113.2L81 R82L81-N85 WeakPolarHBondContact O-CA 3.45Å; L81-N85 PolarHBondContact O-N 3.44Å; R82-N85 PolarHBondContact O-N 2.91Å
86Q97Very high96.9Very high65 Ų6567.4 Ų67.430%0.30435%0.346SS..  trans-92.6152.6-177.5-71.2166.6-3500111.9L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.71Å; L81-Q86 PolarHBondContact O-N 2.85Å; Y84-Q86 PolarHBondContact O-N 3.16Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 3.18Å; Q86-H92 PolarHBondContact OE1-CE1 3.42Å; Q86-Y117 PolarHBondContact OE1-OH 3.27Å
87S94.6Very high97Very high79 Ų7964.8 Ų64.855%0.55233%0.332SS*.  trans-76.7148.8177.870.40000112.5A89 G90S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 VanDerWaalsContact O-N 3.14Å; S87-G90 PolarHBondContact O-N 2.84Å
88E91.6Very high97Very high166 Ų16666 Ų6678%0.77634%0.337SS*.THydrogen-bonded Turntrans-67.9-11.1174.9-60.2-171.916700114.3P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.22Å; P14-E88 WeakPolarHBondContact CG-O 3.31Å; L81-E88 HydrophobicContact CD1-CG 4.43Å; E88-G90 VanDerWaalsContact C-N 3.29Å
89A92.7Very high97.1Very high87 Ų8759.6 Ų59.672%0.71931%0.313SS*.THydrogen-bonded Turntrans-75.4-17.817800000113.2S87S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 VanDerWaalsContact O-N 3.14Å
90G93.1Very high97.1Very high22 Ų2258.1 Ų58.123%0.22730%0.303CS..SBendtrans-80.4142.9-179.200000113.3P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.28Å; S87-G90 PolarHBondContact O-N 2.84Å; E88-G90 VanDerWaalsContact C-N 3.29Å; G90-H92 PolarHBondContact O-CD2 2.88Å
91S96.8Very high97.2Very high71 Ų7159.2 Ų59.250%0.49731%0.308SS..  trans-86.4130.9166.1-177.30000109S12S12-S91 PolarHBondContact O-OG 2.74Å
92H98.3Very high97.2Very high15 Ų1558 Ų587%0.06930%0.302CS..  trans-133.7152.2-174.2-64-79.5000110.5M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.41Å; S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.66Å; S12-H92 PolarHBondContact OG-O 2.87Å; L77-H92 HydrophobicContact CD2-CB 4.18Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.22Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.3Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 3.18Å; Q86-H92 PolarHBondContact OE1-CE1 3.42Å; G90-H92 PolarHBondContact O-CD2 2.88Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 VanDerWaalsContact CG-OH 3.3Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 2.8Å; H92-D118 WeakPolarHBondContact CA-OD1 3.31Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 3.44Å; H92-D118 IonicContact CG-OD1 3.14Å; H92-D118 IonicContact CG-OD2 3.85Å; H92-D118 IonicContact ND1-OD1 2.84Å; H92-D118 IonicContact ND1-OD2 3.93Å; H92-D118 PolarHBondContact ND1-OD2 2.9Å
93I98.6Very high97.2Very high54 Ų5450.2 Ų50.228%0.27727%0.274SS..EExtended strand (participates in β ladder)trans-127.2129.8-176.1-57.7176.8000109.7T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.96Å; A10-I93 CarbonylContact O-C 3.51Å; A10-I93 VanDerWaalsContact O-CA 3.3Å; A10-I93 WeakPolarHBondContact O-CA 3.39Å; M11-I93 HydrophobicContact CB-CG1 4.2Å; M11-I93 HydrophobicContact CG-CD1 4.42Å; M11-I93 HydrophobicContact CG-CG1 3.93Å; M11-I93 HydrophobicContact SD-CD1 4.29Å; M11-I93 HydrophobicContact SD-CG1 4.44Å; I93-Q95 HydrophobicContact CG2-CG 3.79Å; I93-Y117 WeakPolarHBondContact O-CA 3.15Å; I93-Y117 VanDerWaalsContact O-CD2 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 3.41Å; I93-D118 PolarHBondContact N-OD1 2.74Å; I93-D118 PolarHBondContact O-N 3.11Å
94I98.8Very high97.1Very high16 Ų1653.8 Ų53.88%0.08230%0.303CS..EExtended strand (participates in β ladder)trans-106.4134.1161.8-66.1173000107.9T9 A10 Y73 N76 L77 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.41Å; A10-I94 PolarHBondContact N-O 3.13Å; A10-I94 PolarHBondContact O-N 3.11Å; Y73-I94 HydrophobicContact CD1-CB 4.2Å; Y73-I94 HydrophobicContact CD1-CG2 3.75Å; Y73-I94 HydrophobicContact CE1-CG2 3.65Å; N76-I94 HydrophobicContact CB-CD1 3.68Å; L77-I94 HydrophobicContact CB-CD1 4.49Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.86Å; L77-I94 HydrophobicContact CG-CD1 3.93Å; L77-I94 HydrophobicContact CG-CG1 4.29Å; I94-A116 WeakPolarHBondContact CA-O 3.47Å; I94-Y117 HydrophobicContact CG1-CD2 3.64Å; I94-Y117 HydrophobicContact CG1-CE2 4.08Å
95Q98.8Very high96.9Very high83 Ų8355 Ų5539%0.38831%0.313SS..EExtended strand (participates in β ladder)trans-122.5145.3171.9-62.3174.7-9100109.6H8 T9 I93 D115 A116H8-Q95 VanDerWaalsContact O-CA 3.27Å; H8-Q95 WeakPolarHBondContact O-CA 3.32Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å; I93-Q95 HydrophobicContact CG2-CG 3.79Å; Q95-D115 CarbonylContact O-C 3.58Å; Q95-D115 VanDerWaalsContact O-CA 3.25Å; Q95-D115 WeakPolarHBondContact O-CA 3.02Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.33Å; Q95-A116 PolarHBondContact O-N 3.47Å
96R98.8Very high96.8Very high50 Ų5048.3 Ų48.319%0.18928%0.281CS..EExtended strand (participates in β ladder)trans-130.3137.6170.3-173.4173.6171.8-166.8-7.2109.6F7 H8 Y73 Y98 D113 Q114 D115F7-R96 CarbonylContact C-O 3.54Å; F7-R96 WeakPolarHBondContact CA-O 3.39Å; H8-R96 HydrophobicContact CB-CB 4.07Å; H8-R96 PolarHBondContact N-O 2.77Å; H8-R96 PolarHBondContact O-N 2.84Å; Y73-R96 HydrophobicContact CE1-CB 4.48Å; Y73-R96 WeakPolarHBondContact OH-CB 3.42Å; Y73-R96 WeakPolarHBondContact OH-CD 3.08Å; R96-Y98 HydrophobicContact CG-CD1 4.2Å; R96-D113 IonicContact CZ-OD1 3.81Å; R96-D113 IonicContact NE-OD1 3.01Å; R96-D113 PolarHBondContact NE-OD1 3.31Å; R96-D113 IonicContact NE-OD2 3.86Å; R96-D113 IonicContact NH2-OD1 3.71Å; R96-D113 PolarHBondContact NH2-OD1 3.09Å; R96-D113 IonicContact NH2-OD2 3.77Å; R96-Q114 CarbonylContact C-O 3.49Å; R96-Q114 VanDerWaalsContact CA-O 3.32Å; R96-Q114 WeakPolarHBondContact CA-O 3.06Å; R96-D115 WeakPolarHBondContact CB-OD1 3.43Å; R96-D115 WeakPolarHBondContact CD-OD1 3.2Å; R96-D115 WeakPolarHBondContact CG-OD1 3.3Å
97M98.8Very high96.8Very high17 Ų1753.2 Ų53.28%0.08430%0.296CS..EExtended strand (participates in β ladder)trans-121.8126.4165.6-171.5-73.4-64.700108.6R5 Y6 F7 Y112 D113 Q114R5-M97 HydrophobicContact CG-SD 4.46Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; Y6-M97 WeakPolarHBondContact O-CA 3.33Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 3.88Å; M97-Y112 HydrophobicContact CE-CD1 4.01Å; M97-Y112 HydrophobicContact CE-CG 4.01Å; M97-D113 WeakPolarHBondContact O-CA 3.39Å; M97-Q114 HydrophobicContact CB-CG 4.14Å; M97-Q114 HydrophobicContact CE-CG 3.76Å; M97-Q114 PolarHBondContact N-O 3.16Å; M97-Q114 WeakPolarHBondContact O-CG 3.5Å; M97-Q114 PolarHBondContact O-N 3.46Å
98Y98.8Very high96.9Very high31 Ų3151.8 Ų51.812%0.12228%0.282CS..EExtended strand (participates in β ladder)trans-142.8158.117471.2-82.5000110.8R5 Y6 H8 R96 Y112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.49Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.88Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.2Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.83Å; Y6-Y98 VanDerWaalsContact O-N 3.12Å; H8-Y98 AromaticContact CE1-CE1 3.51Å; H8-Y98 AromaticContact NE2-CE1 3.55Å; R96-Y98 HydrophobicContact CG-CD1 4.2Å; Y98-Y112 WeakPolarHBondContact CA-O 3.18Å; Y98-Y112 VanDerWaalsContact CB-O 3.29Å; Y98-Y112 WeakPolarHBondContact CB-O 3.44Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.37Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.84Å; Y98-Y158 HydrophobicContact CE2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CZ 3.96Å
99G98.8Very high97.2Very high0 Ų049.3 Ų49.30%027%0.274CS..EExtended strand (participates in β ladder)trans156.2-172.7-177.700000113.4M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.46Å; G99-G111 CarbonylContact O-C 3.47Å; G99-Y112 PolarHBondContact N-O 2.92Å; G99-Y112 PolarHBondContact O-N 3.43Å; G99-L159 WeakPolarHBondContact O-CD2 3.48Å
100C98.8Very high97.5Very high0 Ų049.3 Ų49.30%026%0.255CS..EExtended strand (participates in β ladder)trans-136.6146.5-174.751.30000111.4S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.4Å; M4-C100 PolarHBondContact N-O 3.26Å; M4-C100 PolarHBondContact O-N 2.89Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.37Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.48Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 WeakPolarHBondContact SG-CB 3.24Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.78Å
101D98.7Very high97.8Very high31 Ų3148.4 Ų48.417%0.16625%0.246CC..EExtended strand (participates in β ladder)trans-107.8137.4168.3-58-16.6000108.7H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.49Å; H2-D101 WeakPolarHBondContact O-CA 3.15Å; S3-D101 WeakPolarHBondContact CB-OD1 3.38Å; R5-D101 IonicContact CZ-OD1 2.69Å; R5-D101 IonicContact NE-OD1 3.24Å; R5-D101 PolarHBondContact NE-OD1 2.83Å; R5-D101 IonicContact NH2-OD1 3.39Å; R5-D101 PolarHBondContact NH2-OD1 2.67Å; R5-D101 IonicContact NH2-OD2 2.92Å; R5-D101 PolarHBondContact NH2-OD2 2.9Å; D101-L109 PolarHBondContact O-N 3.4Å; D101-R110 PolarHBondContact N-O 3.4Å; D101-R110 PolarHBondContact O-N 2.86Å; D101-Y112 HydrophobicContact CB-CE2 4.48Å; D101-Y112 VanDerWaalsContact CG-CE2 3.5Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.25Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 2.9Å
102V98.4Very high97.9Very high2 Ų247.1 Ų47.11%0.01223%0.231CC..EExtended strand (participates in β ladder)trans-122.1144.8178.7-60.40000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.31Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.33Å; H2-V102 PolarHBondContact O-N 2.89Å; V102-R107 CarbonylContact C-O 3.53Å; V102-R107 WeakPolarHBondContact CA-O 3.32Å; V102-R107 WeakPolarHBondContact CB-O 3.19Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.22Å
103G97.4Very high97.9Very high4 Ų446.5 Ų46.54%0.04123%0.228CC..  trans-75.2174.7176.900000112.5D105 G106 R107G103-D105 PolarHBondContact O-N 3.4Å; G103-G106 WeakPolarHBondContact O-CA 3.17Å; G103-G106 PolarHBondContact O-N 2.89Å; G103-R107 PolarHBondContact N-O 3.01Å
104P94.8Very high97.9Very high123 Ų12348.2 Ų48.280%0.79924%0.235SC*.THydrogen-bonded Turntrans-59.5-25.9173.5-22.734.1000113.7G106P104-G106 PolarHBondContact O-N 3.47Å
105D94.8Very high97.9Very high86 Ų8648.5 Ų48.546%0.4624%0.236SC..THydrogen-bonded Turntrans-81.13.5173.670.2-16.9000113.1G103 R107G103-D105 PolarHBondContact O-N 3.4Å; D105-R107 PolarHBondContact O-N 3.23Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.9Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.29Å; D105-R107 WeakPolarHBondContact OD2-CG 3.5Å; D105-R107 IonicContact OD2-CZ 3.53Å; D105-R107 IonicContact OD2-NE 3.68Å; D105-R107 IonicContact OD2-NH1 2.73Å; D105-R107 PolarHBondContact OD2-NH1 2.96Å
106G93.7Very high97.9Very high13 Ų1345.4 Ų45.413%0.13423%0.225CC..SBendtrans72.83.1-178.900000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.17Å; G103-G106 PolarHBondContact O-N 2.89Å; P104-G106 PolarHBondContact O-N 3.47Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.87Å; G106-R168 PolarHBondContact O-NH2 2.8Å
107R96.9Very high97.9Very high167 Ų16743.7 Ų43.763%0.6322%0.219SC*.  trans-79.2152.1179.1-65.9-171.3178.7112.7-7111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.53Å; V102-R107 WeakPolarHBondContact CA-O 3.32Å; V102-R107 WeakPolarHBondContact CB-O 3.19Å; G103-R107 PolarHBondContact N-O 3.01Å; D105-R107 PolarHBondContact O-N 3.23Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.9Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.29Å; D105-R107 WeakPolarHBondContact OD2-CG 3.5Å; D105-R107 IonicContact OD2-CZ 3.53Å; D105-R107 IonicContact OD2-NE 3.68Å; D105-R107 IonicContact OD2-NH1 2.73Å; D105-R107 PolarHBondContact OD2-NH1 2.96Å; R107-L109 PolarHBondContact O-N 3.43Å
108L98.3Very high97.9Very high49 Ų4946 Ų4626%0.25723%0.231SC..EExtended strand (participates in β ladder)trans-58.5125.2174.6-175.169.4000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.47Å; L108-L129 HydrophobicContact CD2-CD1 4.12Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.9Å
109L98.1Very high97.8Very high114 Ų11447.3 Ų47.360%0.59725%0.254SS*.EExtended strand (participates in β ladder)trans-95-42.7168.1-67.6177.5000110.7D101 R107D101-L109 PolarHBondContact O-N 3.4Å; R107-L109 PolarHBondContact O-N 3.43Å
110R98.2Very high97.8Very high87 Ų8755 Ų5533%0.32829%0.288SS..EExtended strand (participates in β ladder)trans-156.8138.5-177.7-176.6163.7175.9139.18.3112C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.37Å; D101-R110 PolarHBondContact N-O 3.4Å; D101-R110 PolarHBondContact O-N 2.86Å; L108-R110 WeakPolarHBondContact CD1-O 3.47Å; R110-Y112 HydrophobicContact CB-CE2 3.97Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.46Å; R110-Y112 HydrophobicContact CG-CD2 4.23Å; R110-Y112 HydrophobicContact CG-CE1 4.08Å; R110-Y112 HydrophobicContact CG-CE2 3.6Å; R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 IonicContact CZ-OE1 3.82Å; R110-E127 IonicContact NH1-OE1 2.67Å; R110-E127 PolarHBondContact NH1-OE1 2.91Å; R110-E127 IonicContact NH1-OE2 3.55Å; R110-E127 PolarHBondContact NH1-OE2 2.86Å; R110-E127 IonicContact NH2-OE1 3.57Å; R110-E127 PolarHBondContact NH2-OE1 3.48Å
111G98.6Very high97.8Very high4 Ų461.4 Ų61.44%0.04132%0.322CS..EExtended strand (participates in β ladder)trans-102.5154.2166.700000111.5G99G99-G111 CarbonylContact O-C 3.47Å
112Y98.8Very high97.8Very high43 Ų4361 Ų6117%0.16932%0.318CS..EExtended strand (participates in β ladder)trans-135140.5178.9-57.1-97.4000110.2R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.44Å; R5-Y112 PolarHBondContact NH2-OH 2.93Å; M97-Y112 HydrophobicContact CE-CD1 4.01Å; M97-Y112 HydrophobicContact CE-CG 4.01Å; Y98-Y112 WeakPolarHBondContact CA-O 3.18Å; Y98-Y112 VanDerWaalsContact CB-O 3.29Å; Y98-Y112 WeakPolarHBondContact CB-O 3.44Å; G99-Y112 PolarHBondContact N-O 2.92Å; G99-Y112 PolarHBondContact O-N 3.43Å; D101-Y112 HydrophobicContact CB-CE2 4.48Å; D101-Y112 VanDerWaalsContact CG-CE2 3.5Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.25Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 2.9Å; R110-Y112 HydrophobicContact CB-CE2 3.97Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.46Å; R110-Y112 HydrophobicContact CG-CD2 4.23Å; R110-Y112 HydrophobicContact CG-CE1 4.08Å; R110-Y112 HydrophobicContact CG-CE2 3.6Å
113D98.8Very high97.8Very high3 Ų361.1 Ų61.12%0.01632%0.319CS..EExtended strand (participates in β ladder)trans-153.6112.3163.7-169.968.3000108R96 M97 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.81Å; R96-D113 IonicContact NE-OD1 3.01Å; R96-D113 PolarHBondContact NE-OD1 3.31Å; R96-D113 IonicContact NE-OD2 3.86Å; R96-D113 IonicContact NH2-OD1 3.71Å; R96-D113 PolarHBondContact NH2-OD1 3.09Å; R96-D113 IonicContact NH2-OD2 3.77Å; M97-D113 WeakPolarHBondContact O-CA 3.39Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.37Å; D113-A124 WeakPolarHBondContact O-CA 3.47Å; D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.11Å; D113-L125 WeakPolarHBondContact O-CB 3.32Å; D113-L125 PolarHBondContact O-N 2.78Å; D113-L155 HydrophobicContact CB-CD1 4.12Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.05Å
114Q98.7Very high97.9Very high89 Ų8962.2 Ų62.242%0.41633%0.328SS..EExtended strand (participates in β ladder)trans-145.5133.6-176.950.6-179.119.900111.2R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.49Å; R96-Q114 VanDerWaalsContact CA-O 3.32Å; R96-Q114 WeakPolarHBondContact CA-O 3.06Å; M97-Q114 HydrophobicContact CB-CG 4.14Å; M97-Q114 HydrophobicContact CE-CG 3.76Å; M97-Q114 PolarHBondContact N-O 3.16Å; M97-Q114 WeakPolarHBondContact O-CG 3.5Å; M97-Q114 PolarHBondContact O-N 3.46Å; Q114-I123 WeakPolarHBondContact CA-O 3.33Å; Q114-A124 HydrophobicContact CB-CB 3.88Å
115D98.8Very high98.1Very high22 Ų2257 Ų5712%0.11829%0.293CS..EExtended strand (participates in β ladder)trans-110.7146.8178.6-70.1-44.7000110.9Q95 R96 Y122 I123 W146Q95-D115 CarbonylContact O-C 3.58Å; Q95-D115 VanDerWaalsContact O-CA 3.25Å; Q95-D115 WeakPolarHBondContact O-CA 3.02Å; R96-D115 WeakPolarHBondContact CB-OD1 3.43Å; R96-D115 WeakPolarHBondContact CD-OD1 3.2Å; R96-D115 WeakPolarHBondContact CG-OD1 3.3Å; D115-Y122 HydrophobicContact CB-CD1 4.33Å; D115-Y122 WeakPolarHBondContact O-CB 3.16Å; D115-Y122 PolarHBondContact O-N 2.82Å; D115-I123 HydrophobicContact CB-CG2 4.13Å; D115-I123 PolarHBondContact N-O 3.4Å; D115-I123 PolarHBondContact O-N 2.84Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.42Å
116A98.8Very high98.3Very high18 Ų1855 Ų5515%0.14928%0.282CS..EExtended strand (participates in β ladder)trans-128.6149172.500000110.6I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.47Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.33Å; Q95-A116 PolarHBondContact O-N 3.47Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.42Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.41Å
117Y98.8Very high98.5Very high15 Ų1560.9 Ų60.96%0.05931%0.306CS..EExtended strand (participates in β ladder)trans-126.2126.6174.8-173.4-121.6000110.3L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.49Å; A80-Y117 HydrophobicContact CB-CD2 4.07Å; A80-Y117 HydrophobicContact CB-CE1 4.1Å; A80-Y117 HydrophobicContact CB-CE2 3.59Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.38Å; Y84-Y117 HydrophobicContact CD2-CE1 3.38Å; Y84-Y117 AromaticContact CE2-CD1 3.33Å; Y84-Y117 HydrophobicContact CE2-CD1 3.33Å; Y84-Y117 AromaticContact CE2-CE1 3.63Å; Y84-Y117 HydrophobicContact CE2-CE1 3.63Å; Y84-Y117 HydrophobicContact CE2-CG 4.24Å; Y84-Y117 HydrophobicContact CG-CE1 4.18Å; Q86-Y117 PolarHBondContact OE1-OH 3.27Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 VanDerWaalsContact CG-OH 3.3Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 2.8Å; I93-Y117 WeakPolarHBondContact O-CA 3.15Å; I93-Y117 VanDerWaalsContact O-CD2 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 3.41Å; I94-Y117 HydrophobicContact CG1-CD2 3.64Å; I94-Y117 HydrophobicContact CG1-CE2 4.08Å; Y117-G119 PolarHBondContact O-N 3.09Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 3.48Å; Y117-K120 PolarHBondContact O-N 2.85Å
118D98.3Very high98.5Very high65 Ų6556.8 Ų56.835%0.34830%0.297SS..THydrogen-bonded Turntrans48.839.8-176.2-66.3-20.6000113.5H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.31Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 3.44Å; H92-D118 IonicContact CG-OD1 3.14Å; H92-D118 IonicContact CG-OD2 3.85Å; H92-D118 IonicContact ND1-OD1 2.84Å; H92-D118 IonicContact ND1-OD2 3.93Å; H92-D118 PolarHBondContact ND1-OD2 2.9Å; I93-D118 PolarHBondContact N-OD1 2.74Å; I93-D118 PolarHBondContact O-N 3.11Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.3Å
119G97.7Very high98.5Very high58 Ų5855 Ų5560%0.59829%0.287SS*.THydrogen-bonded Turntrans78.77.6177.200000115.2Y117Y117-G119 PolarHBondContact O-N 3.09Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.6Very high98.5Very high162 Ų16253 Ų5370%0.70428%0.283SS*.EExtended strand (participates in β ladder)trans-113.6147.8174.8-63-178-179178.70110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.42Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.41Å; Y117-K120 PolarHBondContact N-O 3.48Å; Y117-K120 PolarHBondContact O-N 2.85Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.3Å; K120-Y122 PolarHBondContact O-N 2.64Å
121D98.8Very high98.6Very high135 Ų13550.6 Ų50.672%0.72228%0.28SS*.EExtended strand (participates in β ladder)trans-53.4137.2174.5-64.3-11.2000110.4A135D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å
122Y98.8Very high98.6Very high23 Ų2351 Ų519%0.0928%0.28CS..EExtended strand (participates in β ladder)trans-115.1-64.9178.4-178.4-113000110.4Y84 D115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.49Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.36Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.31Å; D115-Y122 HydrophobicContact CB-CD1 4.33Å; D115-Y122 WeakPolarHBondContact O-CB 3.16Å; D115-Y122 PolarHBondContact O-N 2.82Å; K120-Y122 PolarHBondContact O-N 2.64Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 3.23Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.21Å; Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 HydrophobicContact CE1-CB 4.47Å; Y122-A139 HydrophobicContact CE2-CB 3.67Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.38Å; Y122-T142 HydrophobicContact CE1-CG2 4.32Å; Y122-T142 PolarHBondContact OH-OG1 3.16Å
123I98.8Very high98.6Very high3 Ų352.7 Ų52.72%0.01530%0.295CS..EExtended strand (participates in β ladder)trans-149142.5178.3-163.8171.4000110.1Q114 D115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.33Å; D115-I123 HydrophobicContact CB-CG2 4.13Å; D115-I123 PolarHBondContact N-O 3.4Å; D115-I123 PolarHBondContact O-N 2.84Å; I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.14Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; I123-T133 WeakPolarHBondContact CA-O 3.18Å; I123-T142 HydrophobicContact CD1-CG2 4.08Å; I123-Q143 HydrophobicContact CD1-CB 3.88Å; I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.34Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å
124A98.9Very high98.6Very high28 Ų2853.6 Ų53.623%0.23130%0.303CS..EExtended strand (participates in β ladder)trans-135138.9178.500000111.6D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.47Å; Q114-A124 HydrophobicContact CB-CB 3.88Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.37Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 3.4Å
125L98.9Very high98.6Very high13 Ų1352.1 Ų52.17%0.06831%0.306CS..EExtended strand (participates in β ladder)trans-71.6128169-175.768000108.8D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.11Å; D113-L125 WeakPolarHBondContact O-CB 3.32Å; D113-L125 PolarHBondContact O-N 2.78Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-A152 HydrophobicContact CD1-CB 3.93Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.38Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å
126N98.8Very high98.6Very high44 Ų4453.7 Ų53.724%0.23531%0.314CS..  trans-73.5164.6179.6-66.7-28.2000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.89Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 3.01Å; N126-S131 WeakPolarHBondContact CB-O 3.25Å; N126-S131 WeakPolarHBondContact CB-OG 3.23Å; N126-S131 PolarHBondContact N-O 3.16Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; N126-W132 PolarHBondContact ND2-N 3.17Å; N126-T133 PolarHBondContact ND2-OG1 3.47Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
127E98Very high98.5Very high136 Ų13658.1 Ų58.164%0.63634%0.339SS*.THydrogen-bonded Turntrans-59.9-24.2-177.8-65.5-177.8-157.900114.1R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 IonicContact CZ-OE1 3.82Å; R110-E127 IonicContact NH1-OE1 2.67Å; R110-E127 PolarHBondContact NH1-OE1 2.91Å; R110-E127 IonicContact NH1-OE2 3.55Å; R110-E127 PolarHBondContact NH1-OE2 2.86Å; R110-E127 IonicContact NH2-OE1 3.57Å; R110-E127 PolarHBondContact NH2-OE1 3.48Å; E127-L129 PolarHBondContact O-N 3.04Å
128D98.1Very high98.5Very high81 Ų8157.6 Ų57.643%0.43334%0.339SS..THydrogen-bonded Turntrans-71.1-7.4175.466.423.6000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 2.89Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-N 3.31Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.17Å; D128-S130 PolarHBondContact OD1-N 3.34Å; D128-S130 PolarHBondContact OD1-OG 3.42Å; D128-S130 PolarHBondContact OD2-OG 2.83Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.34Å; D128-S131 PolarHBondContact OD1-OG 3.1Å; D128-S131 PolarHBondContact OD2-OG 3.18Å
129L98.4Very high98.5Very high11 Ų1154.5 Ų54.56%0.05832%0.322CS..SBendtrans53.229.9-176.9-51.8-177.1000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.12Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; N126-L129 PolarHBondContact O-N 3.01Å; E127-L129 PolarHBondContact O-N 3.04Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130S98.2Very high98.5Very high73 Ų7355.2 Ų55.251%0.5131%0.31SS..SBendtrans-140.2-23.3-174.769.50000113.5D128D128-S130 PolarHBondContact O-N 3.31Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.17Å; D128-S130 PolarHBondContact OD1-N 3.34Å; D128-S130 PolarHBondContact OD1-OG 3.42Å; D128-S130 PolarHBondContact OD2-OG 2.83Å
131S98.4Very high98.5Very high37 Ų3750.5 Ų50.526%0.25929%0.291SS..  trans-123.2164.5-178.670.80000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.25Å; N126-S131 WeakPolarHBondContact CB-OG 3.23Å; N126-S131 PolarHBondContact N-O 3.16Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.34Å; D128-S131 PolarHBondContact OD1-OG 3.1Å; D128-S131 PolarHBondContact OD2-OG 3.18Å
132W98.8Very high98.5Very high11 Ų1144.9 Ų44.94%0.04226%0.262CS..EExtended strand (participates in β ladder)trans-122.9146.1-174.4-61.594.2000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.14Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.37Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; N126-W132 PolarHBondContact ND2-N 3.17Å; W132-Q143 HydrophobicContact CB-CG 4.05Å; W132-Q143 PolarHBondContact O-NE2 3.44Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.49Å; W132-W146 AromaticContact CE2-CE3 3.73Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.42Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.38Å; W132-W146 AromaticContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.39Å; W132-W146 HydrophobicContact CZ2-CE3 3.39Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-V151 HydrophobicContact CZ2-CB 4.36Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.8Å; W132-L155 HydrophobicContact CZ3-CD1 4.44Å
133T98.8Very high98.5Very high80 Ų8045.7 Ų45.749%0.49127%0.267SS..EExtended strand (participates in β ladder)trans-108.7115.6165-650000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.18Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 3.4Å; N126-T133 PolarHBondContact ND2-OG1 3.47Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
134A98.8Very high98.5Very high21 Ų2153 Ų5317%0.17429%0.294CS..EExtended strand (participates in β ladder)trans-95.4132.9174.800000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.37Å
135A98.6Very high98.5Very high59 Ų5957.2 Ų57.249%0.48831%0.307SS..SBendtrans-75.9-30.4-175.700000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 3.23Å
136D98.4Very high98.5Very high55 Ų5559.5 Ų59.529%0.29432%0.315SS..SBendtrans-151.7-175.6-178.967.224.8000113.3Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.32Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 PolarHBondContact OH-OD1 2.76Å; Y84-D136 PolarHBondContact OH-OD2 3.14Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.43Å; D136-A138 WeakPolarHBondContact OD1-CA 3.32Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 3.18Å; D136-A139 PolarHBondContact O-N 3.32Å; D136-A139 PolarHBondContact OD1-N 3.3Å; D136-Q140 WeakPolarHBondContact O-CG 3.17Å; D136-Q140 PolarHBondContact O-N 3.4Å
137T98.3Very high98.5Very high110 Ų11061.9 Ų61.968%0.67533%0.325SS*.Hα-helixtrans-65.4-27.9-17951.50000113.7
138A98Very high98.5Very high5 Ų559.5 Ų59.54%0.04133%0.329CS..Hα-helixtrans-71.7-45.9175.200000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.21Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.43Å; D136-A138 WeakPolarHBondContact OD1-CA 3.32Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 3.18Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.87Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 2.96Å; A138-I141 PolarHBondContact O-N 3.19Å
139A98.5Very high98.5Very high0 Ų058.4 Ų58.40%033%0.331CS..Hα-helixtrans-61-33.9174.800000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 HydrophobicContact CE1-CB 4.47Å; Y122-A139 HydrophobicContact CE2-CB 3.67Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.38Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 3.32Å; D136-A139 PolarHBondContact OD1-N 3.3Å; A139-I141 PolarHBondContact O-N 3.49Å; A139-T142 WeakPolarHBondContact O-CA 3.24Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.38Å; A139-Q143 PolarHBondContact O-N 2.92Å
140Q98.8Very high98.5Very high73 Ų7365.5 Ų65.534%0.34136%0.357SS..Hα-helixtrans-60.5-27.7173.8-74.8173.911.100113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.17Å; D136-Q140 PolarHBondContact O-N 3.4Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.87Å; Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.09Å; Q140-R144 VanDerWaalsContact O-N 3.14Å
141I98.5Very high98.5Very high62 Ų6263.3 Ų63.332%0.31834%0.34SS..Hα-helixtrans-67.3-43.7173.7-57.5169.1000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 4.11Å; Y83-I141 HydrophobicContact CE2-CB 4.23Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.49Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.42Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 2.96Å; A138-I141 PolarHBondContact O-N 3.19Å; A139-I141 PolarHBondContact O-N 3.49Å; I141-K145 WeakPolarHBondContact O-CG 3.28Å; I141-K145 PolarHBondContact O-N 2.88Å
142T98.4Very high98.5Very high18 Ų1861.9 Ų61.911%0.1133%0.331CS..Hα-helixtrans-62.9-47.3174.1-67.90000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.32Å; Y122-T142 PolarHBondContact OH-OG1 3.16Å; I123-T142 HydrophobicContact CD1-CG2 4.08Å; A139-T142 WeakPolarHBondContact O-CA 3.24Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.38Å; T142-R144 PolarHBondContact O-N 3.37Å; T142-K145 WeakPolarHBondContact O-CB 3.38Å; T142-K145 PolarHBondContact O-N 3.2Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.69Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.37Å; T142-W146 HydrophobicContact CG2-CZ2 3.91Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 2.89Å
143Q98.8Very high98.5Very high40 Ų4066.4 Ų66.419%0.18735%0.352CS..Hα-helixtrans-51.4-53.3178.8176173.813.600111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.88Å; W132-Q143 HydrophobicContact CB-CG 4.05Å; W132-Q143 PolarHBondContact O-NE2 3.44Å; A134-Q143 HydrophobicContact CB-CB 4.37Å; A139-Q143 PolarHBondContact O-N 2.92Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.23Å; Q143-W146 PolarHBondContact O-N 2.97Å; Q143-W146 VanDerWaalsContact O-N 3.09Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.37Å; Q143-E147 PolarHBondContact NE2-OE1 3.48Å; Q143-E147 WeakPolarHBondContact O-CB 3.46Å; Q143-E147 WeakPolarHBondContact O-CG 3.15Å; Q143-E147 PolarHBondContact O-N 3.43Å
144R98.8Very high98.5Very high156 Ų15669 Ų6959%0.58936%0.359SS*.Hα-helixtrans-59.4-38.7-179.3-68.7170.5-167.91528112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.09Å; Q140-R144 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 3.37Å; R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.42Å
145K98.4Very high98.5Very high117 Ų11769 Ų6951%0.50936%0.356SS..Hα-helixtrans-66.6-43176.3-71.6177.4174.5-1730111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.85Å; I141-K145 WeakPolarHBondContact O-CG 3.28Å; I141-K145 PolarHBondContact O-N 2.88Å; T142-K145 WeakPolarHBondContact O-CB 3.38Å; T142-K145 PolarHBondContact O-N 3.2Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.23Å; K145-A148 PolarHBondContact O-N 3.24Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.92Å
146W98.6Very high98.5Very high61 Ų6171.3 Ų71.323%0.23135%0.352CS..Hα-helixtrans-69.8-37.2-178.7-76.810.1000112.5D115 I123 W132 T142 Q143 A149 R150 V151D115-W146 WeakPolarHBondContact OD2-CH2 3.42Å; I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.34Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.49Å; W132-W146 AromaticContact CE2-CE3 3.73Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.42Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.38Å; W132-W146 AromaticContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.39Å; W132-W146 HydrophobicContact CZ2-CE3 3.39Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.69Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.37Å; T142-W146 HydrophobicContact CG2-CZ2 3.91Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 2.89Å; Q143-W146 PolarHBondContact O-N 2.97Å; Q143-W146 VanDerWaalsContact O-N 3.09Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.16Å; W146-R150 PolarHBondContact O-N 3.28Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.46Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CE3-CG1 4.49Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.36Å
147E98.7Very high98.5Very high93 Ų9371.8 Ų71.844%0.43536%0.364SS..Hα-helixtrans-63.7-48.5171.7-72.4169.2173.300111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.37Å; Q143-E147 PolarHBondContact NE2-OE1 3.48Å; Q143-E147 WeakPolarHBondContact O-CB 3.46Å; Q143-E147 WeakPolarHBondContact O-CG 3.15Å; Q143-E147 PolarHBondContact O-N 3.43Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.92Å; E147-R150 PolarHBondContact O-N 2.94Å; E147-R150 VanDerWaalsContact O-N 3.08Å
148A98.6Very high98.5Very high87 Ų8769.3 Ų69.372%0.71934%0.342SS*.Hα-helixtrans-60.8-34.7177.400000112.9R144 K145R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.42Å; K145-A148 PolarHBondContact O-N 3.24Å
149A98.4Very high98.5Very high58 Ų5869.1 Ų69.148%0.47934%0.341SS..THydrogen-bonded Turntrans-90.94.3178.200000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.92Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.16Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.92Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 2.92Å
150R98.2Very high98.5Very high159 Ų15973.5 Ų73.560%0.636%0.361SS*.THydrogen-bonded Turntrans51.740.7-179.1-62.3175174.2-115.84.7113.5W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.28Å; E147-R150 PolarHBondContact O-N 2.94Å; E147-R150 VanDerWaalsContact O-N 3.08Å; R150-A152 PolarHBondContact O-N 2.88Å; R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.28Å; R150-E153 IonicContact CZ-OE1 3.65Å; R150-E153 IonicContact NE-OE1 3.41Å; R150-E153 IonicContact NH1-OE1 2.62Å; R150-E153 PolarHBondContact NH1-OE1 3.17Å; R150-E153 IonicContact NH1-OE2 3.01Å; R150-E153 PolarHBondContact O-N 2.99Å
151V98.6Very high98.5Very high27 Ų2771 Ų7116%0.16435%0.354CS..Hα-helixtrans-62.4-34-177.4176.40000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.36Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.46Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CE3-CG1 4.49Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.36Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 2.92Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 3.34Å; V151-Q154 PolarHBondContact O-N 3.44Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.37Å; V151-L155 PolarHBondContact O-N 2.87Å; V151-L155 VanDerWaalsContact O-N 3.1Å
152A98.6Very high98.5Very high7 Ų772.9 Ų72.96%0.05837%0.365CS..Hα-helixtrans-59.2-37.4177.700000112.5L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.93Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; R150-A152 PolarHBondContact O-N 2.88Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.37Å; A152-L155 PolarHBondContact O-N 3.23Å; A152-R156 VanDerWaalsContact O-CB 3.24Å; A152-R156 WeakPolarHBondContact O-CB 3.47Å; A152-R156 PolarHBondContact O-N 3.03Å
153E98.4Very high98.5Very high106 Ų10672 Ų7250%0.49536%0.359SS..Hα-helixtrans-64.3-38.4178.2-62.8175.6-16100111.7R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.28Å; R150-E153 IonicContact CZ-OE1 3.65Å; R150-E153 IonicContact NE-OE1 3.41Å; R150-E153 IonicContact NH1-OE1 2.62Å; R150-E153 PolarHBondContact NH1-OE1 3.17Å; R150-E153 IonicContact NH1-OE2 3.01Å; R150-E153 PolarHBondContact O-N 2.99Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 3.34Å; E153-A157 WeakPolarHBondContact O-CB 3.35Å; E153-A157 PolarHBondContact O-N 3.03Å
154Q97.9Very high98.5Very high134 Ų13470.5 Ų70.563%0.62635%0.353SS*.Hα-helixtrans-68.1-43.3177.5-60.4175.944.700111.5V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.44Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.37Å; Q154-A157 PolarHBondContact O-N 3.09Å; Q154-Y158 PolarHBondContact O-N 3.36Å
155L98.4Very high98.4Very high23 Ų2368.7 Ų68.712%0.1235%0.351CS..Hα-helixtrans-66.6-42.3177.2-69.2171.9000111.3D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.12Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.05Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.38Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.8Å; W132-L155 HydrophobicContact CZ3-CD1 4.44Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.37Å; V151-L155 PolarHBondContact O-N 2.87Å; V151-L155 VanDerWaalsContact O-N 3.1Å; A152-L155 PolarHBondContact O-N 3.23Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.11Å; L155-Y158 PolarHBondContact O-N 2.91Å; L155-L159 HydrophobicContact CB-CD1 4.5Å; L155-L159 WeakPolarHBondContact O-CB 3.41Å; L155-L159 WeakPolarHBondContact O-CG 3.34Å; L155-L159 PolarHBondContact O-N 3.3Å
156R98.6Very high98.4Very high107 Ų10764.5 Ų64.540%0.40434%0.336SS..Hα-helixtrans-56.9-47.1174-178.5179.4173.8167.39.5111.5L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; A152-R156 VanDerWaalsContact O-CB 3.24Å; A152-R156 WeakPolarHBondContact O-CB 3.47Å; A152-R156 PolarHBondContact O-N 3.03Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.3Å; R156-L159 PolarHBondContact O-N 3.28Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.16Å; R156-E160 IonicContact CZ-OE1 3.91Å; R156-E160 IonicContact CZ-OE2 3.82Å; R156-E160 IonicContact NE-OE1 3.86Å; R156-E160 PolarHBondContact NE-OE1 2.91Å; R156-E160 IonicContact NE-OE2 2.72Å; R156-E160 PolarHBondContact NE-OE2 2.86Å; R156-E160 IonicContact NH2-OE1 2.8Å; R156-E160 PolarHBondContact NH2-OE1 3.01Å; R156-E160 IonicContact NH2-OE2 3.76Å; R156-E160 WeakPolarHBondContact O-CB 3.42Å; R156-E160 PolarHBondContact O-N 3.25Å
157A98.6Very high98.4Very high65 Ų6561.6 Ų61.654%0.53733%0.325SS..Hα-helixtrans-58.9-39.7177.600000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.35Å; E153-A157 PolarHBondContact O-N 3.03Å; Q154-A157 PolarHBondContact O-N 3.09Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.11Å; A157-G161 PolarHBondContact O-N 3.29Å; A157-G161 VanDerWaalsContact O-N 3.13Å
158Y98.4Very high98.3Very high57 Ų5763 Ų6322%0.22433%0.327CS..Iπ-helixtrans-66.7-47.7173.1169.2-98.1000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.84Å; Y98-Y158 HydrophobicContact CE2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CZ 3.96Å; Q154-Y158 PolarHBondContact O-N 3.36Å; L155-Y158 PolarHBondContact O-N 2.91Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.3Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.14Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.44Å; Y158-L162 HydrophobicContact CE2-CB 4.12Å; Y158-L162 PolarHBondContact O-N 3.19Å; Y158-C163 HydrophobicContact CD1-CB 4.23Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.45Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.32Å
159L98.8Very high98.3Very high2 Ų265.3 Ų65.31%0.0132%0.317CS..Iπ-helixtrans-68.2-38.8-174.2-70.3168.9000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.48Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L155-L159 HydrophobicContact CB-CD1 4.5Å; L155-L159 WeakPolarHBondContact O-CB 3.41Å; L155-L159 WeakPolarHBondContact O-CG 3.34Å; L155-L159 PolarHBondContact O-N 3.3Å; R156-L159 PolarHBondContact O-N 3.28Å; R156-L159 VanDerWaalsContact O-N 3.16Å; L159-V164 WeakPolarHBondContact O-CG2 3.5Å
160E98.4Very high98.2Very high92 Ų9262.9 Ų62.943%0.4330%0.295SS..Iπ-helixtrans-80.6-24.8176.9-69.4178.9159.600112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.16Å; R156-E160 IonicContact CZ-OE1 3.91Å; R156-E160 IonicContact CZ-OE2 3.82Å; R156-E160 IonicContact NE-OE1 3.86Å; R156-E160 PolarHBondContact NE-OE1 2.91Å; R156-E160 IonicContact NE-OE2 2.72Å; R156-E160 PolarHBondContact NE-OE2 2.86Å; R156-E160 IonicContact NH2-OE1 2.8Å; R156-E160 PolarHBondContact NH2-OE1 3.01Å; R156-E160 IonicContact NH2-OE2 3.76Å; R156-E160 WeakPolarHBondContact O-CB 3.42Å; R156-E160 PolarHBondContact O-N 3.25Å
161G98.4Very high98.2Very high19 Ų1955.9 Ų55.920%0.19627%0.27CS..Iπ-helixtrans-106.8-97.7-178.400000112.9A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.29Å; A157-G161 VanDerWaalsContact O-N 3.13Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.14Å; G161-C163 PolarHBondContact O-N 3.43Å; G161-C163 VanDerWaalsContact O-N 3.11Å; G161-V164 PolarHBondContact O-N 3.16Å; G161-E165 WeakPolarHBondContact O-CG 3.37Å; G161-E165 PolarHBondContact O-N 3.04Å
162L98.1Very high98Very high102 Ų10260.2 Ų60.253%0.53429%0.288SS..Iπ-helixtrans-54.9-34.6-169.2-70.9175.8000114.2Y158 S166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.44Å; Y158-L162 HydrophobicContact CE2-CB 4.12Å; Y158-L162 PolarHBondContact O-N 3.19Å; L162-S166 WeakPolarHBondContact O-CB 3.46Å; L162-S166 PolarHBondContact O-N 3Å; L162-S166 PolarHBondContact O-OG 3.01Å
163C98.6Very high97.9Very high0 Ų061.9 Ų61.90%030%0.296CS..Hα-helixtrans-63.1-50.5176.9-170.70000111.2M4 C100 Y158 G161 S166 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.37Å; M4-C163 WeakPolarHBondContact CE-SG 3.4Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.48Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 WeakPolarHBondContact SG-CB 3.24Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.78Å; Y158-C163 HydrophobicContact CD1-CB 4.23Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.45Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.32Å; G161-C163 PolarHBondContact O-N 3.43Å; G161-C163 VanDerWaalsContact O-N 3.11Å; C163-S166 PolarHBondContact O-N 2.98Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 3.42Å
164V98.6Very high97.7Very high8 Ų856.9 Ų56.95%0.04827%0.273CS..Hα-helixtrans-65-43.3179.3173.90000110.9V102 G106 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.9Å; L159-V164 WeakPolarHBondContact O-CG2 3.5Å; G161-V164 PolarHBondContact O-N 3.16Å; V164-L167 PolarHBondContact O-N 2.88Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 3.36Å
165E98.4Very high97.5Very high119 Ų11955.6 Ų55.656%0.55627%0.266SS*.Hα-helixtrans-61.5-46.1177.9-70.1173.6-177.100112G161 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.37Å; G161-E165 PolarHBondContact O-N 3.04Å; E165-R168 PolarHBondContact O-N 3.5Å; E165-R169 PolarHBondContact O-N 3.1Å
166S97.9Very high97Very high28 Ų2862 Ų6220%0.19630%0.295CS..Hα-helixtrans-65.5-44.1178.7-56.90000111.2L162 C163 R168 R169 Y170L162-S166 WeakPolarHBondContact O-CB 3.46Å; L162-S166 PolarHBondContact O-N 3Å; L162-S166 PolarHBondContact O-OG 3.01Å; C163-S166 PolarHBondContact O-N 2.98Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.13Å; S166-R169 WeakPolarHBondContact O-CB 3.33Å; S166-R169 PolarHBondContact O-N 3.47Å; S166-Y170 WeakPolarHBondContact O-CD2 3.48Å; S166-Y170 PolarHBondContact O-N 3.45Å
167L98.4Very high96.5Very high0 Ų060.9 Ų60.90%030%0.3CS..Hα-helixtrans-59.4-45.1176.8176.152.2000111.4H2 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 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact SD-CB 4.45Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.22Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 3.42Å; V164-L167 PolarHBondContact O-N 2.88Å; L167-R169 PolarHBondContact O-N 3.17Å; L167-Y170 PolarHBondContact O-N 3.42Å; L167-L171 HydrophobicContact CD1-CD1 3.81Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.42Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.2Å; L167-L171 PolarHBondContact O-N 3.31Å
168R97.3Very high96Very high123 Ų12358.6 Ų58.646%0.46428%0.279SS..Hα-helixtrans-60.1-44.2175.5-72.3174.6-177.3-175.92.2112.2G106 V164 E165 S166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.87Å; G106-R168 PolarHBondContact O-NH2 2.8Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 3.36Å; E165-R168 PolarHBondContact O-N 3.5Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.13Å; R168-L171 PolarHBondContact O-N 3.5Å; R168-E172 PolarHBondContact O-N 3.22Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R97.1Very high95.4Very high135 Ų13560 Ų6051%0.50929%0.287SS..Hα-helixtrans-59.3-46.6175.9175.8-179.9176.5136.33.6111.4E54 E165 S166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.35Å; E54-R169 VanDerWaalsContact OE1-CZ 3.28Å; E54-R169 IonicContact OE1-NE 2.91Å; E54-R169 PolarHBondContact OE1-NE 3.45Å; E54-R169 IonicContact OE1-NH2 3.37Å; E54-R169 PolarHBondContact OE1-NH2 3.17Å; E54-R169 VanDerWaalsContact OE1-NH2 3.11Å; E54-R169 IonicContact OE2-CZ 2.78Å; E54-R169 VanDerWaalsContact OE2-CZ 3.28Å; E54-R169 IonicContact OE2-NE 3.79Å; E54-R169 IonicContact OE2-NH2 3.65Å; E54-R169 PolarHBondContact OE2-NH2 3.13Å; E165-R169 PolarHBondContact O-N 3.1Å; S166-R169 WeakPolarHBondContact O-CB 3.33Å; S166-R169 PolarHBondContact O-N 3.47Å; L167-R169 PolarHBondContact O-N 3.17Å; R169-E172 PolarHBondContact O-N 3.16Å; R169-N173 PolarHBondContact O-N 2.82Å; R169-N173 PolarHBondContact O-OD1 3.36Å
170Y97.3Very high94.3Very high7 Ų769 Ų693%0.02732%0.321CS..Hα-helixtrans-68.3-35.7-179.4-60.5-25.7000112.9M4 V27 F32 W50 I51 Y58 S166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.8Å; M4-Y170 HydrophobicContact SD-CE2 3.67Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.07Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CD2 4.13Å; F32-Y170 AromaticContact CZ-CE2 3.76Å; F32-Y170 HydrophobicContact CZ-CE2 3.76Å; W50-Y170 HydrophobicContact CH2-CG 4.27Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 AromaticContact CZ3-CG 3.7Å; W50-Y170 HydrophobicContact CZ3-CG 3.7Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.46Å; S166-Y170 WeakPolarHBondContact O-CD2 3.48Å; S166-Y170 PolarHBondContact O-N 3.45Å; L167-Y170 PolarHBondContact O-N 3.42Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.4Å; Y170-N173 PolarHBondContact O-N 2.92Å; Y170-G174 PolarHBondContact O-N 3.27Å
171L96.9Very high92.1Very high12 Ų1273 Ų736%0.06337%0.37CS..Hα-helixtrans-65.1-34.7173.5-73.2168.3000112.7H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; L167-L171 HydrophobicContact CD1-CD1 3.81Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.42Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.2Å; L167-L171 PolarHBondContact O-N 3.31Å; R168-L171 PolarHBondContact O-N 3.5Å; L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 3.37Å; L171-L178 HydrophobicContact CD2-CB 4.18Å; L171-L178 HydrophobicContact CD2-CD1 4.27Å; L171-Q179 PolarHBondContact O-NE2 2.92Å
172E95.8Very high91.8Very high119 Ų11975.7 Ų75.756%0.55638%0.378SS*.Hα-helixtrans-72.4-47.7174.4-171.759.2-15300111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.22Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.16Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.4Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.76Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.29Å
173N95.2Very high91.5Very high42 Ų4274.3 Ų74.323%0.22537%0.37CS..Hα-helixtrans-58.8-41.9177.4-64-4.7000111.9W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.35Å; Q53-N173 PolarHBondContact NE2-ND2 3.02Å; Q53-N173 PolarHBondContact NE2-OD1 2.84Å; E54-N173 PolarHBondContact OE1-ND2 3.01Å; R169-N173 PolarHBondContact O-N 2.82Å; R169-N173 PolarHBondContact O-OD1 3.36Å; Y170-N173 PolarHBondContact O-N 2.92Å
174G94.6Very high91.1Very high1 Ų178.4 Ų78.41%0.0139%0.391CS..THydrogen-bonded Turntrans-97.313.5-176.200000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.27Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.76Å; G174-E176 PolarHBondContact O-N 2.98Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 PolarHBondContact O-N 3.06Å; G174-T177 PolarHBondContact O-OG1 3.46Å; G174-L178 PolarHBondContact O-N 3.08Å
175K93Very high90.7Very high107 Ų10782.6 Ų82.647%0.46541%0.411SS..Hα-helixtrans-49.8-42.3-170.3-175.8176.7-174.7172.40113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 3.37Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.29Å; K175-T177 PolarHBondContact O-N 3.44Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.98Å
176E89.3Confident90.2Very high158 Ų15880.3 Ų80.374%0.73840%0.402SS*.Hα-helixtrans-64.9-18.1179.5-65.4-170.6172.300114G174 R180G174-E176 PolarHBondContact O-N 2.98Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.31Å; E176-R180 WeakPolarHBondContact O-CG 3.33Å; E176-R180 PolarHBondContact O-NE 2.86Å; E176-R180 PolarHBondContact O-NH2 3.02Å
177T88.4Confident89.7Confident82 Ų8283.8 Ų83.850%0.50342%0.416SS..Hα-helixtrans-114.4-41.9-177.655.30000112.8G174 K175G174-T177 PolarHBondContact O-N 3.06Å; G174-T177 PolarHBondContact O-OG1 3.46Å; K175-T177 PolarHBondContact O-N 3.44Å
178L88.1Confident89Confident18 Ų1889.8 Ų89.89%0.09445%0.445CS..Hα-helixtrans-83.7-21.2-173.8-62.4172.7000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.42Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å; W50-L178 HydrophobicContact CD2-CD1 4.45Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.34Å; L171-L178 HydrophobicContact CD2-CB 4.18Å; L171-L178 HydrophobicContact CD2-CD1 4.27Å; G174-L178 PolarHBondContact O-N 3.08Å
179Q84.4Confident88.4Confident86 Ų8687.2 Ų87.240%0.40244%0.444SS..THydrogen-bonded Turntrans-114.323.9-177.4-57.5-17829.100112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 2.92Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.98Å; Q179-A181 PolarHBondContact O-N 3.09Å
180R75.8Confident87.7Confident191 Ų19183.3 Ų83.372%0.72144%0.438SS*.  trans-72.6118169.6-68.9-169-179.8179.27108.7E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.31Å; E176-R180 WeakPolarHBondContact O-CG 3.33Å; E176-R180 PolarHBondContact O-NE 2.86Å; E176-R180 PolarHBondContact O-NH2 3.02Å
181A53.4Low86.8Confident176 Ų17690.2 Ų90.2100%1.45548%0.476SS*.  trans-70.30170.500000111.5Q179Q179-A181 PolarHBondContact O-N 3.09Å

Retrieved 181 of 181 residues in 400.5 ms (Link to these results)

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