A0A090IB78_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A090IB78, Species HUMAN (Homo sapiens, Human), Gene HLA-C, Length 240 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
1S94.1Very high98.3Very high99 Ų9936.8 Ų36.869%0.69220%0.203SC*.  0154.10-540000108.2L102S1-L102 CarbonylContact C-O 3.57Å; S1-L102 WeakPolarHBondContact CA-O 3.39Å; S1-L102 VanDerWaalsContact CB-O 3.29Å; S1-L102 WeakPolarHBondContact CB-O 3.3Å
2H97.9Very high98.2Very high44 Ų4435.1 Ų35.120%0.20420%0.195CC..EExtended strand (participates in β ladder)trans-138.8161.9176.7-67.1-79.5000109.5D28 D101 L102 L167 L171 L178H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 2.78Å; H2-D28 IonicContact CG-OD2 2.65Å; H2-D28 IonicContact ND1-OD1 2.88Å; H2-D28 IonicContact ND1-OD2 3.65Å; H2-D28 PolarHBondContact ND1-OD2 2.92Å; H2-D101 CarbonylContact O-C 3.58Å; H2-L102 PolarHBondContact N-O 3.1Å; H2-L102 PolarHBondContact O-N 2.84Å; H2-L167 HydrophobicContact CB-CD1 4.28Å; H2-L171 HydrophobicContact CB-CD1 3.76Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.33Å; H2-L178 PolarHBondContact CE1-O 3.06Å
3S98.4Very high98.1Very high26 Ų2637.9 Ų37.918%0.18220%0.201CC..EExtended strand (participates in β ladder)trans-133.6149.9176660000111.1V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.55Å; S3-V27 VanDerWaalsContact O-CA 3.28Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; S3-D28 PolarHBondContact N-OD1 3.1Å; S3-D28 PolarHBondContact O-N 2.84Å; S3-C100 WeakPolarHBondContact CA-O 3.04Å; S3-D101 VanDerWaalsContact CB-OD1 3.31Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å
4M98.8Very high97.8Very high0 Ų039.3 Ų39.30%021%0.213CC..EExtended strand (participates in β ladder)trans-122.1124.8165.2-176.4171.863.200108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.34Å; M4-Y6 HydrophobicContact CG-CE2 4.29Å; M4-Y6 HydrophobicContact SD-CE2 4.23Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; M4-F32 HydrophobicContact CG-CE1 4.37Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; M4-G99 CarbonylContact O-C 3.5Å; M4-G99 WeakPolarHBondContact O-CA 3.35Å; M4-C100 PolarHBondContact N-O 2.82Å; M4-C100 PolarHBondContact O-N 3.16Å; M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.37Å; M4-C163 WeakPolarHBondContact CE-SG 3.22Å; M4-W166 HydrophobicContact CE-CB 4.06Å; M4-W166 HydrophobicContact SD-CB 4.42Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.24Å; M4-L167 HydrophobicContact CB-CG 4.32Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.59Å; M4-Y170 VanDerWaalsContact SD-CE2 3.59Å
5R98.8Very high97.5Very high48 Ų4842.6 Ų42.618%0.18126%0.26CS..EExtended strand (participates in β ladder)trans-131.2138.4-177.3-58.3-61.3-178.279.67111.1F7 G25 Y26 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.83Å; R5-F7 HydrophobicContact CG-CZ 4.45Å; R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; R5-Y26 PolarHBondContact N-O 3.11Å; R5-Y26 PolarHBondContact O-N 3.36Å; R5-Y98 WeakPolarHBondContact CA-O 3.48Å; R5-D101 IonicContact CZ-OD1 2.64Å; R5-D101 IonicContact NE-OD1 2.84Å; R5-D101 PolarHBondContact NE-OD1 3.25Å; R5-D101 IonicContact NH2-OD1 3.63Å; R5-D101 PolarHBondContact NH2-OD1 3.1Å; R5-D101 IonicContact NH2-OD2 2.78Å; R5-D101 PolarHBondContact NH2-OD2 3.2Å; R5-H112 PolarHBondContact NH2-CD2 3.11Å; R5-H112 PolarHBondContact NH2-NE2 3.24Å
6Y98.9Very high97.3Very high7 Ų753.1 Ų53.13%0.02729%0.293CS..EExtended strand (participates in β ladder)trans-110.3136.4167.4-70.9-90.8000109.3M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.34Å; M4-Y6 HydrophobicContact CG-CE2 4.29Å; M4-Y6 HydrophobicContact SD-CE2 4.23Å; Y6-Y8 HydrophobicContact CD1-CE1 4.27Å; Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; Y6-F32 HydrophobicContact CE1-CZ 4.07Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.04Å; Y6-V33 HydrophobicContact CE1-CG1 4Å; Y6-M97 WeakPolarHBondContact O-CA 3.12Å; Y6-Y98 AromaticContact CD2-CE2 3.85Å; Y6-Y98 HydrophobicContact CD2-CE2 3.85Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.3Å; Y6-Y98 HydrophobicContact CG-CE2 4.29Å; Y6-Y98 AromaticContact CG-CZ 3.86Å; Y6-Y98 PolarHBondContact N-O 3.36Å; Y6-Y98 PolarHBondContact O-N 3.04Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å
7F98.9Very high97.1Very high83 Ų8353.4 Ų53.436%0.36431%0.311SS..EExtended strand (participates in β ladder)trans-122116.9177.6-57.2-94.6000109.1R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.83Å; R5-F7 HydrophobicContact CG-CZ 4.45Å; F7-A23 WeakPolarHBondContact O-CA 3.47Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.31Å; F7-V24 PolarHBondContact N-O 2.96Å; F7-V24 PolarHBondContact O-N 2.6Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-R96 WeakPolarHBondContact CA-O 3.16Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.22Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.08Å
8Y98.8Very high96.9Very high11 Ų1155.6 Ų55.64%0.04332%0.318CS..EExtended strand (participates in β ladder)trans-109.5138.9178-60.2-15000109.7Y6 F21 I22 A23 Y66 Q69 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.27Å; Y8-F21 HydrophobicContact CD1-CZ 4.16Å; Y8-F21 HydrophobicContact CD2-CE2 4.35Å; Y8-F21 HydrophobicContact CD2-CZ 4.1Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.87Å; Y8-F21 HydrophobicContact CG-CZ 3.87Å; Y8-I22 WeakPolarHBondContact CA-O 3.43Å; Y8-A23 HydrophobicContact CD1-CB 3.29Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.33Å; Y8-Y66 HydrophobicContact CE1-CD1 4.2Å; Y8-Y66 AromaticContact CE1-CE1 3.89Å; Y8-Y66 HydrophobicContact CE1-CE1 3.89Å; Y8-Y66 WeakPolarHBondContact OH-CE1 2.95Å; Y8-Q69 HydrophobicContact CD2-CG 3.62Å; Y8-Q69 HydrophobicContact CE2-CB 4.46Å; Y8-Q69 HydrophobicContact CE2-CG 3.69Å; Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.25Å; Y8-R96 PolarHBondContact N-O 3.18Å; Y8-R96 PolarHBondContact O-N 2.99Å; Y8-Y98 HydrophobicContact CD2-CE1 4.08Å; Y8-Y98 HydrophobicContact CE1-CE1 4.25Å; Y8-Y98 AromaticContact CE2-CE1 3.47Å; Y8-Y98 HydrophobicContact CE2-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CE1 3.59Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 3.3Å
9T98.9Very high96.9Very high43 Ų4353.9 Ų53.926%0.26431%0.31SS..EExtended strand (participates in β ladder)trans-134124.7174.2-58.40000108.9V11 F21 I22 I93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.92Å; T9-F21 WeakPolarHBondContact O-CA 3.43Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 2.83Å; T9-I93 HydrophobicContact CG2-CG2 3.93Å; T9-I94 WeakPolarHBondContact CA-O 3.48Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å
10A98.7Very high97Very high2 Ų253.3 Ų53.32%0.01730%0.304CS..EExtended strand (participates in β ladder)trans-120.3119.7174.600000109.8H20 F21 D73 L77 I93 I94A10-H20 CarbonylContact C-O 3.57Å; A10-H20 VanDerWaalsContact CA-O 3.31Å; A10-H20 WeakPolarHBondContact CA-O 3.27Å; A10-F21 HydrophobicContact CB-CD2 4.19Å; A10-D73 HydrophobicContact CB-CB 3.62Å; A10-L77 HydrophobicContact CB-CD1 4.12Å; A10-I93 CarbonylContact O-C 3.59Å; A10-I93 WeakPolarHBondContact O-CA 3.37Å; A10-I94 PolarHBondContact N-O 2.76Å; A10-I94 PolarHBondContact O-N 3.47Å
11V98.6Very high97.1Very high42 Ų4250.9 Ų50.926%0.25529%0.29SS..EExtended strand (participates in β ladder)trans-115114.8-176.4-174.90000109.8T9 P19 H20 I93T9-V11 HydrophobicContact CG2-CG2 3.92Å; V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.39Å; V11-H20 PolarHBondContact N-O 2.87Å; V11-H20 PolarHBondContact O-N 3.02Å; V11-I93 HydrophobicContact CB-CG1 4.5Å; V11-I93 HydrophobicContact CG1-CG1 4.11Å; V11-I93 HydrophobicContact CG2-CD1 4.49Å; V11-I93 HydrophobicContact CG2-CG1 4.11Å; V11-I93 HydrophobicContact CG2-CG2 4.28Å
12S98.1Very high97.3Very high16 Ų1648.6 Ų48.611%0.11227%0.269CS..  trans-70.8143.417276.10000110.5S91 H92S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 3.05Å; S12-H92 PolarHBondContact N-O 2.99Å; S12-H92 PolarHBondContact OG-N 3.29Å; S12-H92 PolarHBondContact OG-O 3.2Å
13R96.6Very high97.4Very high72 Ų7246.5 Ų46.527%0.27226%0.26SS..  trans-138.573.2-178.652.7176.5176.6-165.8-6111.3G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.9Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.26Å; R13-R16 HydrophobicContact CG-CB 4.16Å; R13-R16 PolarHBondContact NE-O 3.4Å; R13-R16 PolarHBondContact O-N 3.01Å; R13-E18 PolarHBondContact NE-O 2.99Å; R13-E18 PolarHBondContact NH2-O 2.93Å; R13-D38 IonicContact CZ-OD1 2.77Å; R13-D38 IonicContact CZ-OD2 4Å; R13-D38 IonicContact NH1-OD1 3.4Å; R13-D38 IonicContact NH1-OD2 3.45Å; R13-D38 PolarHBondContact NH1-OD2 3.17Å; R13-D38 IonicContact NH2-OD1 3.24Å; R13-D38 PolarHBondContact NH2-OD1 3.13Å; R13-D38 IonicContact NH2-OD2 3.47Å; R13-D38 PolarHBondContact NH2-OD2 2.82Å
14P93.9Very high97.4Very high57 Ų5746.7 Ų46.737%0.3726%0.259SS..THydrogen-bonded Turntrans-49.8131.4-177.6-26.634.8000112.2R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.3Å; P14-E88 WeakPolarHBondContact CB-O 3.49Å; P14-E88 WeakPolarHBondContact CG-O 3.37Å; P14-G90 VanDerWaalsContact CG-O 3.24Å; P14-G90 WeakPolarHBondContact CG-O 3.37Å
15G93.6Very high97.4Very high89 Ų8946.7 Ų46.792%0.91826%0.259SS*.THydrogen-bonded Turntrans76.60.2-177.200000115.8R13R13-G15 PolarHBondContact O-N 2.9Å
16R94.4Very high97.4Very high211 Ų21147.7 Ų47.780%0.79626%0.264SS*.SBendtrans-124.623.8179.6-58.5-174.7-180-176.60.2113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.26Å; R13-R16 HydrophobicContact CG-CB 4.16Å; R13-R16 PolarHBondContact NE-O 3.4Å; R13-R16 PolarHBondContact O-N 3.01Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.3Å
17G92.6Very high97.4Very high58 Ų5847.3 Ų47.360%0.59826%0.262SS*.SBendtrans97.7-160178.700000113.7
18E94.5Very high97.3Very high92 Ų9245 Ų4543%0.4325%0.254SS..SBendtrans-73.5158.2-179.1-65.7-56.3161.700112.5R13 H20 R74 R78R13-E18 PolarHBondContact NE-O 2.99Å; R13-E18 PolarHBondContact NH2-O 2.93Å; E18-H20 PolarHBondContact O-N 3.35Å; E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 IonicContact OE1-CZ 3.66Å; E18-R74 VanDerWaalsContact OE1-CZ 3.24Å; E18-R74 IonicContact OE1-NE 3.84Å; E18-R74 IonicContact OE1-NH2 3.76Å; E18-R74 PolarHBondContact OE1-NH2 2.91Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.52Å; E18-R74 IonicContact OE2-NE 2.7Å; E18-R74 PolarHBondContact OE2-NE 3Å; E18-R74 IonicContact OE2-NH2 3.66Å; E18-R74 PolarHBondContact OE2-NH2 3.22Å; E18-R78 IonicContact OE2-NH2 3.41Å
19P97.3Very high97.3Very high25 Ų2547.5 Ų47.516%0.16227%0.268CS..PPolyproline II helixtrans-52.3134.7174.9-2736000112.3V11 R74 L77V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.39Å; P19-R74 HydrophobicContact CG-CB 4.28Å; P19-R74 HydrophobicContact CG-CG 4.14Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.7Å
20H98.5Very high97.3Very high41 Ų4146.9 Ų46.919%0.1926%0.264CS..EExtended strand (participates in β ladder)trans-80.1121.9175.3180-150.5000109.1A10 V11 E18 D36 S37 D38A10-H20 CarbonylContact C-O 3.57Å; A10-H20 VanDerWaalsContact CA-O 3.31Å; A10-H20 WeakPolarHBondContact CA-O 3.27Å; V11-H20 PolarHBondContact N-O 2.87Å; V11-H20 PolarHBondContact O-N 3.02Å; E18-H20 PolarHBondContact O-N 3.35Å; H20-D36 IonicContact CD2-OD1 3.45Å; H20-D36 IonicContact CE1-OD1 3.95Å; H20-D36 IonicContact NE2-OD1 2.96Å; H20-D36 PolarHBondContact NE2-OD1 2.63Å; H20-D36 IonicContact NE2-OD2 3.83Å; H20-S37 PolarHBondContact CD2-OG 3.23Å; H20-D38 IonicContact CD2-OD1 3.85Å; H20-D38 IonicContact CD2-OD2 2.69Å; H20-D38 PolarHBondContact CD2-OD2 2.84Å; H20-D38 IonicContact CG-OD2 3.1Å; H20-D38 IonicContact NE2-OD2 3.07Å
21F98.8Very high97.3Very high2 Ų249.5 Ų49.51%0.00928%0.276CS..EExtended strand (participates in β ladder)trans-109.9128.7177.4179.2-94.7000111.1Y8 T9 A10 A23 F35 S37 Q69 A70 D73Y8-F21 HydrophobicContact CD1-CZ 4.16Å; Y8-F21 HydrophobicContact CD2-CE2 4.35Å; Y8-F21 HydrophobicContact CD2-CZ 4.1Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.87Å; Y8-F21 HydrophobicContact CG-CZ 3.87Å; T9-F21 WeakPolarHBondContact O-CA 3.43Å; A10-F21 HydrophobicContact CB-CD2 4.19Å; F21-A23 HydrophobicContact CE1-CB 3.74Å; F21-A23 HydrophobicContact CZ-CB 3.95Å; F21-F35 AromaticContact CD1-CD1 3.75Å; F21-F35 HydrophobicContact CD1-CD1 3.75Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.27Å; F21-S37 WeakPolarHBondContact CA-OG 3.48Å; F21-S37 PolarHBondContact N-OG 2.86Å; F21-S37 WeakPolarHBondContact O-CB 3.36Å; F21-S37 PolarHBondContact O-N 2.78Å; F21-S37 PolarHBondContact O-OG 3.32Å; F21-Q69 HydrophobicContact CE2-CB 4.39Å; F21-Q69 HydrophobicContact CE2-CG 3.74Å; F21-Q69 HydrophobicContact CZ-CB 4.02Å; F21-Q69 HydrophobicContact CZ-CG 3.69Å; F21-A70 HydrophobicContact CB-CB 3.71Å; F21-A70 HydrophobicContact CD1-CB 3.81Å; F21-A70 HydrophobicContact CD2-CB 4.21Å; F21-A70 HydrophobicContact CE1-CB 4.48Å; F21-A70 HydrophobicContact CG-CB 3.64Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å
22I98.8Very high97.3Very high52 Ų5247.5 Ų47.527%0.26726%0.264SS..EExtended strand (participates in β ladder)trans-124136.8171.9-61.3170.8000108.3Y8 T9 V24 F35Y8-I22 WeakPolarHBondContact CA-O 3.43Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 2.83Å; I22-V24 HydrophobicContact CG2-CG1 4.33Å; I22-F35 WeakPolarHBondContact CA-O 3.27Å
23A98.8Very high97.3Very high0 Ų046.7 Ų46.70%026%0.258CS..EExtended strand (participates in β ladder)trans-127.3137.7169.500000110.4F7 Y8 F21 R34 F35 Y66F7-A23 WeakPolarHBondContact O-CA 3.47Å; Y8-A23 HydrophobicContact CD1-CB 3.29Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.33Å; F21-A23 HydrophobicContact CE1-CB 3.74Å; F21-A23 HydrophobicContact CZ-CB 3.95Å; A23-R34 CarbonylContact O-C 3.55Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.41Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 3.4Å; A23-F35 PolarHBondContact O-N 2.86Å; A23-Y66 HydrophobicContact CB-CD1 3.62Å; A23-Y66 HydrophobicContact CB-CE1 3.67Å; A23-Y66 HydrophobicContact CB-CG 4.45Å
24V98.9Very high97.4Very high29 Ų2947.6 Ų47.618%0.17626%0.262CS..EExtended strand (participates in β ladder)trans-133.4145.4172.1-62.70000110.1Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.31Å; F7-V24 PolarHBondContact N-O 2.96Å; F7-V24 PolarHBondContact O-N 2.6Å; I22-V24 HydrophobicContact CG2-CG1 4.33Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.33Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; V24-V33 WeakPolarHBondContact CA-O 3.44Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.27Å
25G98.8Very high97.6Very high0 Ų045 Ų450%025%0.245CC..EExtended strand (participates in β ladder)trans-122.2140.3176.300000111.1R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; G25-Q31 WeakPolarHBondContact O-CA 3.49Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 3.06Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 PolarHBondContact O-N 3.42Å
26Y98.9Very high97.9Very high69 Ų6941.9 Ų41.927%0.27121%0.207SC..EExtended strand (participates in β ladder)trans-126.8142.9-179.2-77.2-102.4000110.8M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; R5-Y26 PolarHBondContact N-O 3.11Å; R5-Y26 PolarHBondContact O-N 3.36Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.33Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.35Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.54Å; Y26-Q31 HydrophobicContact CE1-CG 4.27Å; Y26-Q31 HydrophobicContact CE2-CB 4.07Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å
27V98.7Very high98.1Very high0 Ų033.5 Ų33.50%018%0.181CC..EExtended strand (participates in β ladder)trans-111.4118156.9177.50000106.3S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.55Å; S3-V27 VanDerWaalsContact O-CA 3.28Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; V27-D29 PolarHBondContact O-N 2.64Å; V27-T30 PolarHBondContact N-O 3.43Å; V27-T30 WeakPolarHBondContact O-CB 3.32Å; V27-T30 PolarHBondContact O-N 2.87Å; V27-F32 HydrophobicContact CG2-CD1 4.02Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CB-CZ2 4.48Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.71Å; V27-L167 HydrophobicContact CG2-CD1 4.38Å; V27-Y170 HydrophobicContact CG2-CD2 3.95Å; V27-Y170 HydrophobicContact CG2-CG 4.47Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.17Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å
28D98.1Very high98.3Very high33 Ų3334.5 Ų34.518%0.17617%0.173CC..THydrogen-bonded Turntrans48.7-124.4-165.5-52.5-41.7000110.7H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 2.78Å; H2-D28 IonicContact CG-OD2 2.65Å; H2-D28 IonicContact ND1-OD1 2.88Å; H2-D28 IonicContact ND1-OD2 3.65Å; H2-D28 PolarHBondContact ND1-OD2 2.92Å; S3-D28 PolarHBondContact N-OD1 3.1Å; S3-D28 PolarHBondContact O-N 2.84Å; D28-T30 VanDerWaalsContact C-N 3.35Å
29D98.1Very high98.5Very high64 Ų6431.8 Ų31.834%0.34217%0.166SC..THydrogen-bonded Turntrans-92.77.6179.1-63-49000113.4V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.64Å; D29-Y208 HydrophobicContact CB-CE2 3.78Å; D29-P209 WeakPolarHBondContact OD2-CA 3.21Å; D29-P209 WeakPolarHBondContact OD2-CB 3.38Å; D29-A210 WeakPolarHBondContact OD2-CB 3.22Å; D29-A210 PolarHBondContact OD2-N 3.13Å; D29-F240 HydrophobicContact CB-CE2 3.84Å; D29-F240 HydrophobicContact CB-CZ 3.82Å
30T98.3Very high98.5Very high31 Ų3136.2 Ų36.219%0.1920%0.204CC..EExtended strand (participates in β ladder)trans-100.7113.5-178.7-61.70000111.6Y26 V27 D28 F32 A48 W50 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.35Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; V27-T30 PolarHBondContact N-O 3.43Å; V27-T30 WeakPolarHBondContact O-CB 3.32Å; V27-T30 PolarHBondContact O-N 2.87Å; D28-T30 VanDerWaalsContact C-N 3.35Å; T30-F32 PolarHBondContact O-N 2.93Å; T30-A48 HydrophobicContact CG2-CB 4.43Å; T30-W50 HydrophobicContact CG2-CZ2 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.05Å; T30-Y208 PolarHBondContact OG1-OH 2.95Å
31Q98.5Very high98.4Very high56 Ų5638 Ų3826%0.26222%0.222SC..EExtended strand (participates in β ladder)trans-68.4130.7171.8-167.1-179.32.800110.4V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; G25-Q31 WeakPolarHBondContact O-CA 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.54Å; Y26-Q31 HydrophobicContact CE1-CG 4.27Å; Y26-Q31 HydrophobicContact CE2-CB 4.07Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Q31-V33 PolarHBondContact NE2-O 3Å; Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.39Å; Q31-R47 CarbonylContact O-C 3.6Å
32F98.6Very high98.4Very high0 Ų039.5 Ų39.50%023%0.232CC..EExtended strand (participates in β ladder)trans-121.2-20.2179.475.2-90000114.6M4 Y6 G25 V27 T30 R47 A48 W50 V51 Y170M4-F32 HydrophobicContact CG-CE1 4.37Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.07Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.04Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 3.06Å; V27-F32 HydrophobicContact CG2-CD1 4.02Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; T30-F32 PolarHBondContact O-N 2.93Å; F32-R47 PolarHBondContact O-N 3.42Å; F32-A48 HydrophobicContact CB-CB 4.08Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.91Å; F32-W50 AromaticContact CD1-CH2 3.91Å; F32-W50 HydrophobicContact CD1-CH2 3.91Å; F32-W50 AromaticContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 4.23Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.13Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; F32-V51 HydrophobicContact CB-CG1 4.4Å; F32-V51 HydrophobicContact CD2-CB 4.47Å; F32-V51 HydrophobicContact CD2-CG2 4.15Å; F32-V51 VanDerWaalsContact O-CG1 3.29Å; F32-V51 WeakPolarHBondContact O-CG1 3.35Å; F32-Y170 AromaticContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CD2 4.48Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å
33V98.6Very high98.3Very high0 Ų044.1 Ų44.10%025%0.245CC..EExtended strand (participates in β ladder)trans-142.6149.5179.365.10000111.8Y6 V24 G25 Q31 E45 W59 Y66Y6-V33 HydrophobicContact CE1-CG1 4Å; V24-V33 WeakPolarHBondContact CA-O 3.44Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 PolarHBondContact O-N 3.42Å; Q31-V33 PolarHBondContact NE2-O 3Å; V33-E45 WeakPolarHBondContact CA-O 3.42Å; V33-W59 HydrophobicContact CG2-CZ3 4Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.3Å; V33-Y66 HydrophobicContact CG2-CE2 4.29Å
34R98.6Very high98.3Very high90 Ų9044.4 Ų44.434%0.3425%0.248SC..EExtended strand (participates in β ladder)trans-137.2145.4169.2178.9174.7170.5168.3-2.5110.5A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.55Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.27Å; R34-D36 IonicContact CZ-OD2 3.2Å; R34-D36 IonicContact NE-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 2.61Å; R34-D36 PolarHBondContact NH2-OD2 3.06Å; R34-E45 PolarHBondContact N-O 3.34Å; R34-E45 PolarHBondContact O-N 3.1Å; R34-R47 HydrophobicContact CB-CG 4Å
35F98.9Very high98.3Very high2 Ų245.6 Ų45.61%0.00925%0.252CS..EExtended strand (participates in β ladder)trans-131.3140162.7174.9-82.7000109F21 I22 A23 P42 R43 Y66 K67F21-F35 AromaticContact CD1-CD1 3.75Å; F21-F35 HydrophobicContact CD1-CD1 3.75Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.27Å; I22-F35 WeakPolarHBondContact CA-O 3.27Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 3.4Å; A23-F35 PolarHBondContact O-N 2.86Å; F35-P42 HydrophobicContact CE2-CB 3.81Å; F35-P42 HydrophobicContact CZ-CB 3.65Å; F35-R43 VanDerWaalsContact CD2-C 3.49Å; F35-R43 WeakPolarHBondContact CD2-O 3.27Å; F35-Y66 HydrophobicContact CB-CD1 4.3Å; F35-Y66 HydrophobicContact CB-CD2 3.5Å; F35-Y66 HydrophobicContact CB-CE2 3.99Å; F35-Y66 HydrophobicContact CB-CG 3.69Å; F35-Y66 HydrophobicContact CD1-CG 4.32Å; F35-Y66 AromaticContact CD2-CD2 3.71Å; F35-Y66 HydrophobicContact CD2-CD2 3.71Å; F35-Y66 AromaticContact CD2-CG 3.96Å; F35-Y66 HydrophobicContact CD2-CG 3.96Å; F35-Y66 VanDerWaalsContact CG-CB 3.5Å; F35-Y66 AromaticContact CG-CD2 3.77Å; F35-Y66 HydrophobicContact CG-CD2 3.77Å; F35-Y66 AromaticContact CG-CG 3.74Å; F35-Y66 HydrophobicContact CG-CG 3.74Å; F35-K67 HydrophobicContact CE2-CG 4.13Å; F35-K67 HydrophobicContact CZ-CG 3.91Å
36D98.8Very high98.2Very high25 Ų2547.9 Ų47.913%0.13427%0.267CS..EExtended strand (participates in β ladder)trans-136.2116.5178.7-166-31.4000109.3H20 R34 D38 A39H20-D36 IonicContact CD2-OD1 3.45Å; H20-D36 IonicContact CE1-OD1 3.95Å; H20-D36 IonicContact NE2-OD1 2.96Å; H20-D36 PolarHBondContact NE2-OD1 2.63Å; H20-D36 IonicContact NE2-OD2 3.83Å; R34-D36 IonicContact CZ-OD2 3.2Å; R34-D36 IonicContact NE-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 2.61Å; R34-D36 PolarHBondContact NH2-OD2 3.06Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 2.7Å; D36-A39 HydrophobicContact CB-CB 4.34Å; D36-A39 WeakPolarHBondContact O-CB 3.49Å; D36-A39 PolarHBondContact O-N 3.4Å
37S98.5Very high98.2Very high35 Ų3550.1 Ų50.125%0.24528%0.275CS..THydrogen-bonded Turntrans-68.8-19.4-179.158.80000114.2H20 F21 P42H20-S37 PolarHBondContact CD2-OG 3.23Å; F21-S37 WeakPolarHBondContact CA-OG 3.48Å; F21-S37 PolarHBondContact N-OG 2.86Å; F21-S37 WeakPolarHBondContact O-CB 3.36Å; F21-S37 PolarHBondContact O-N 2.78Å; F21-S37 PolarHBondContact O-OG 3.32Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å
38D97.9Very high98.1Very high79 Ų7950.3 Ų50.342%0.42228%0.277SS..THydrogen-bonded Turntrans-89.4-4.1177.1-81.23.2000112.6R13 H20 D36R13-D38 IonicContact CZ-OD1 2.77Å; R13-D38 IonicContact CZ-OD2 4Å; R13-D38 IonicContact NH1-OD1 3.4Å; R13-D38 IonicContact NH1-OD2 3.45Å; R13-D38 PolarHBondContact NH1-OD2 3.17Å; R13-D38 IonicContact NH2-OD1 3.24Å; R13-D38 PolarHBondContact NH2-OD1 3.13Å; R13-D38 IonicContact NH2-OD2 3.47Å; R13-D38 PolarHBondContact NH2-OD2 2.82Å; H20-D38 IonicContact CD2-OD1 3.85Å; H20-D38 IonicContact CD2-OD2 2.69Å; H20-D38 PolarHBondContact CD2-OD2 2.84Å; H20-D38 IonicContact CG-OD2 3.1Å; H20-D38 IonicContact NE2-OD2 3.07Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 2.7Å
39A97.7Very high98.1Very high35 Ų3553.8 Ų53.829%0.28930%0.301SS..SBendtrans-60.9149.2172.900000111D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.34Å; D36-A39 WeakPolarHBondContact O-CB 3.49Å; D36-A39 PolarHBondContact O-N 3.4Å; A39-S41 PolarHBondContact O-N 3.04Å; A39-S41 VanDerWaalsContact O-N 3.14Å; A39-P42 WeakPolarHBondContact O-CD 3.38Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å
40A97.4Very high98Very high117 Ų11751.5 Ų51.597%0.96729%0.287SS*.SBendtrans-58.4-31179.900000113.2
41S97.1Very high98Very high80 Ų8050 Ų5056%0.55928%0.278SS*.SBendtrans-135.889.7171.3-173.50000109.2A39 R43A39-S41 PolarHBondContact O-N 3.04Å; A39-S41 VanDerWaalsContact O-N 3.14Å; S41-R43 PolarHBondContact O-N 3.1Å
42P97.8Very high97.9Very high33 Ų3353.2 Ų53.221%0.21429%0.293CS..  trans-64.5116.7-174.6-2536.1000112.1F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.81Å; F35-P42 HydrophobicContact CZ-CB 3.65Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å; A39-P42 WeakPolarHBondContact O-CD 3.38Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å; P42-K67 WeakPolarHBondContact O-CE 3.49Å; P42-K67 PolarHBondContact O-NZ 3.28Å
43R98.1Very high97.7Very high148 Ų14859 Ų5956%0.55832%0.32SS*.  trans-148.3160.2177.861.5-176.6167.6-177.1-2.1110.9F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.49Å; F35-R43 WeakPolarHBondContact CD2-O 3.27Å; S41-R43 PolarHBondContact O-N 3.1Å; R43-E45 HydrophobicContact CG-CG 4.13Å; R43-T63 HydrophobicContact CB-CG2 4.2Å
44G97.9Very high97.7Very high6 Ų659.6 Ų59.66%0.06232%0.323CS..  trans-66128.9166.700000109.3T63G44-T63 PolarHBondContact N-OG1 3.41Å
45E98.1Very high97.6Very high54 Ų5456.7 Ų56.725%0.25232%0.321SS..EExtended strand (participates in β ladder)trans-119.3131.6-177.6-64.3179.5155.600109.9V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.42Å; R34-E45 PolarHBondContact N-O 3.34Å; R34-E45 PolarHBondContact O-N 3.1Å; R43-E45 HydrophobicContact CG-CG 4.13Å; E45-R47 IonicContact OE2-CZ 3.73Å; E45-R47 IonicContact OE2-NH2 3.24Å; E45-R47 PolarHBondContact OE2-NH2 3.05Å
46P98.3Very high97.6Very high48 Ų4860.6 Ų60.631%0.31235%0.346SS..EExtended strand (participates in β ladder)trans-65142.7174.428-33.9000110.6V51 E52 W59P46-V51 HydrophobicContact CB-CG1 3.77Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 3.79Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.24Å
47R98.1Very high97.5Very high117 Ų11766.1 Ų66.144%0.44237%0.371SS..  trans-125.8-0.7175-59.8-63.4172.6-172.91.1113.2Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.39Å; Q31-R47 CarbonylContact O-C 3.6Å; F32-R47 PolarHBondContact O-N 3.42Å; R34-R47 HydrophobicContact CB-CG 4Å; E45-R47 IonicContact OE2-CZ 3.73Å; E45-R47 IonicContact OE2-NH2 3.24Å; E45-R47 PolarHBondContact OE2-NH2 3.05Å
48A97.1Very high97.5Very high4 Ų465 Ų653%0.03336%0.362CS..SBendtrans-136.9143.5173.100000110.8T30 F32 W50 V51T30-A48 HydrophobicContact CG2-CB 4.43Å; F32-A48 HydrophobicContact CB-CB 4.08Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.14Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 3.96Å; A48-W50 PolarHBondContact O-N 2.96Å; A48-V51 WeakPolarHBondContact O-CG1 3.18Å; A48-V51 PolarHBondContact O-N 3.26Å
49P96.9Very high97.5Very high105 Ų10563 Ų6368%0.68235%0.349SS*.Hα-helixtrans-58.4-36.7-177.1-26.734.9000113.9V51 E52P49-V51 PolarHBondContact O-N 2.76Å; P49-E52 WeakPolarHBondContact O-CB 3.46Å; P49-E52 PolarHBondContact O-N 3.04Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W97Very high97.5Very high17 Ų1766.6 Ų66.66%0.06436%0.363CS..Hα-helixtrans-70.3-13.4-175.353.1-107.3000114.6V27 T30 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CB-CZ2 4.48Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; T30-W50 HydrophobicContact CG2-CZ2 4.48Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.91Å; F32-W50 AromaticContact CD1-CH2 3.91Å; F32-W50 HydrophobicContact CD1-CH2 3.91Å; F32-W50 AromaticContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 4.23Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.13Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.14Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 3.96Å; A48-W50 PolarHBondContact O-N 2.96Å; W50-Q53 WeakPolarHBondContact O-CG 3.35Å; W50-Q53 PolarHBondContact O-NE2 2.88Å; W50-Q53 VanDerWaalsContact O-NE2 3.08Å; W50-Y170 HydrophobicContact CE3-CD1 4.11Å; W50-Y170 HydrophobicContact CE3-CG 4.35Å; W50-Y170 HydrophobicContact CH2-CD1 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.37Å; W50-Y170 HydrophobicContact CH2-CG 4.05Å; W50-Y170 AromaticContact CZ3-CD1 3.5Å; W50-Y170 HydrophobicContact CZ3-CD1 3.5Å; W50-Y170 HydrophobicContact CZ3-CD2 4.14Å; W50-Y170 HydrophobicContact CZ3-CE1 4.17Å; W50-Y170 AromaticContact CZ3-CG 3.49Å; W50-Y170 HydrophobicContact CZ3-CG 3.49Å; W50-Y170 VanDerWaalsContact CZ3-CG 3.49Å; W50-N173 HydrophobicContact CB-CB 4.37Å; W50-L178 HydrophobicContact CD2-CD1 4.4Å; W50-L178 HydrophobicContact CH2-CD1 4.44Å; W50-L178 HydrophobicContact CZ2-CD1 3.86Å; W50-L178 HydrophobicContact CZ2-CD2 4.23Å; W50-L178 HydrophobicContact CZ2-CG 4.47Å
51V97.6Very high97.6Very high0 Ų066.4 Ų66.40%034%0.337CS..Hα-helixtrans-94.8-15.5173.573.30000112.2F32 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-V51 HydrophobicContact CB-CG1 4.4Å; F32-V51 HydrophobicContact CD2-CB 4.47Å; F32-V51 HydrophobicContact CD2-CG2 4.15Å; F32-V51 VanDerWaalsContact O-CG1 3.29Å; F32-V51 WeakPolarHBondContact O-CG1 3.35Å; P46-V51 HydrophobicContact CB-CG1 3.77Å; A48-V51 WeakPolarHBondContact O-CG1 3.18Å; A48-V51 PolarHBondContact O-N 3.26Å; P49-V51 PolarHBondContact O-N 2.76Å; V51-Q53 PolarHBondContact O-N 2.82Å; V51-E54 HydrophobicContact CG2-CG 3.88Å; V51-E54 WeakPolarHBondContact O-CB 3.49Å; V51-E54 WeakPolarHBondContact O-CG 3.4Å; V51-E54 PolarHBondContact O-N 2.82Å; V51-Y58 HydrophobicContact CG2-CE1 4.18Å; V51-W59 HydrophobicContact CG1-CH2 4.03Å; V51-W59 HydrophobicContact CG1-CZ2 4.23Å; V51-W59 HydrophobicContact CG2-CH2 3.97Å; V51-W59 HydrophobicContact CG2-CZ2 4.01Å; V51-W59 WeakPolarHBondContact O-CZ2 3.41Å; V51-Y170 HydrophobicContact CG2-CE1 4.31Å
52E96.4Very high97.6Very high123 Ų12363.5 Ų63.558%0.57532%0.315SS*.Hα-helixtrans-63.7-25.3-179.7-65.5-178.5-175.700113P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P49-E52 WeakPolarHBondContact O-CB 3.46Å; P49-E52 PolarHBondContact O-N 3.04Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 2.86Å
53Q95.9Very high97.6Very high122 Ų12262.5 Ų62.557%0.5731%0.308SS*.THydrogen-bonded Turntrans-71.6-10.5175.365.2180-12.900114.1W50 V51 N173W50-Q53 WeakPolarHBondContact O-CG 3.35Å; W50-Q53 PolarHBondContact O-NE2 2.88Å; W50-Q53 VanDerWaalsContact O-NE2 3.08Å; V51-Q53 PolarHBondContact O-N 2.82Å; Q53-N173 PolarHBondContact NE2-ND2 3.35Å; Q53-N173 PolarHBondContact NE2-OD1 3.49Å
54E97.7Very high97.7Very high12 Ų1260.8 Ų60.86%0.05631%0.306CS..SBendtrans-66.7136.4174.2-62.6-59.416100110.6V51 E52 Y58 W59 R169 N173V51-E54 HydrophobicContact CG2-CG 3.88Å; V51-E54 WeakPolarHBondContact O-CB 3.49Å; V51-E54 WeakPolarHBondContact O-CG 3.4Å; V51-E54 PolarHBondContact O-N 2.82Å; E52-E54 PolarHBondContact O-N 2.86Å; E54-Y58 HydrophobicContact CB-CD1 3.56Å; E54-Y58 HydrophobicContact CB-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 4.1Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.24Å; E54-W59 PolarHBondContact O-NE1 3.5Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; E54-R169 IonicContact OE1-CZ 3.27Å; E54-R169 IonicContact OE1-NE 3.67Å; E54-R169 PolarHBondContact OE1-NE 2.79Å; E54-R169 IonicContact OE1-NH2 2.82Å; E54-R169 PolarHBondContact OE1-NH2 2.71Å; E54-R169 IonicContact OE2-CZ 2.76Å; E54-R169 IonicContact OE2-NE 2.76Å; E54-R169 PolarHBondContact OE2-NE 2.92Å; E54-R169 IonicContact OE2-NH2 3.17Å; E54-R169 PolarHBondContact OE2-NH2 3.39Å; E54-N173 PolarHBondContact OE1-ND2 2.88Å
55G97Very high97.7Very high28 Ų2863.2 Ų63.229%0.28932%0.318SS..  trans-69.3168.8-174.200000114.3E57 Y58 W59G55-E57 PolarHBondContact O-N 3.3Å; G55-Y58 WeakPolarHBondContact O-CB 3.17Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.31Å; G55-W59 PolarHBondContact O-N 3.05Å
56P97.4Very high97.7Very high84 Ų8460.6 Ų60.655%0.54531%0.306SS..Hα-helixtrans-58-33.1-179.723.9-32.8000112.9Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.89Å; P56-W59 PolarHBondContact O-N 2.89Å; P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 3.49Å
57E97.9Very high97.7Very high142 Ų14262.4 Ų62.466%0.66431%0.309SS*.Hα-helixtrans-63.7-34.1178.8-59.779-173.500112.4G55 R61G55-E57 PolarHBondContact O-N 3.3Å; E57-R61 VanDerWaalsContact O-CB 3.24Å; E57-R61 WeakPolarHBondContact O-CB 3.46Å; E57-R61 PolarHBondContact O-N 3.2Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y98Very high97.7Very high11 Ų1164.9 Ų64.94%0.04332%0.318CS..Hα-helixtrans-64.6-52.6173.5169.9-93.1000109.9V51 E54 G55 P56 D60 R61 E62 W166 Y170V51-Y58 HydrophobicContact CG2-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CD1 3.56Å; E54-Y58 HydrophobicContact CB-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 4.1Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.24Å; G55-Y58 WeakPolarHBondContact O-CB 3.17Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.89Å; Y58-D60 PolarHBondContact O-N 3.3Å; Y58-R61 PolarHBondContact O-N 3.17Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.25Å; Y58-E62 PolarHBondContact O-N 3.06Å; Y58-W166 AromaticContact CD2-CH2 3.37Å; Y58-W166 HydrophobicContact CD2-CH2 3.37Å; Y58-W166 AromaticContact CD2-CZ2 3.92Å; Y58-W166 HydrophobicContact CD2-CZ2 3.92Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.72Å; Y58-W166 HydrophobicContact CE2-CH2 3.72Å; Y58-W166 HydrophobicContact CE2-CZ2 4.2Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CG-CH2 4.42Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.28Å; Y58-Y170 PolarHBondContact OH-OH 3.45Å
59W98.3Very high97.8Very high38 Ų3866.1 Ų66.114%0.14432%0.323CS..Hα-helixtrans-64-38.5-177.4-67.1112.3000113.2V33 P46 V51 E54 G55 P56 T63V33-W59 HydrophobicContact CG2-CZ3 4Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 3.79Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.24Å; V51-W59 HydrophobicContact CG1-CH2 4.03Å; V51-W59 HydrophobicContact CG1-CZ2 4.23Å; V51-W59 HydrophobicContact CG2-CH2 3.97Å; V51-W59 HydrophobicContact CG2-CZ2 4.01Å; V51-W59 WeakPolarHBondContact O-CZ2 3.41Å; E54-W59 PolarHBondContact O-NE1 3.5Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.31Å; G55-W59 PolarHBondContact O-N 3.05Å; P56-W59 PolarHBondContact O-N 2.89Å; W59-T63 WeakPolarHBondContact O-CB 3.13Å; W59-T63 PolarHBondContact O-N 3.33Å; W59-T63 PolarHBondContact O-OG1 2.78Å
60D98.3Very high97.8Very high110 Ų11062 Ų6259%0.58830%0.297SS*.Hα-helixtrans-64.9-45.8175.1-77.4-19000111P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 3.49Å; Y58-D60 PolarHBondContact O-N 3.3Å; D60-T63 PolarHBondContact O-N 3.37Å; D60-Q64 VanDerWaalsContact O-CG 3.29Å; D60-Q64 WeakPolarHBondContact O-CG 3.4Å; D60-Q64 PolarHBondContact O-N 3.06Å
61R97.9Very high97.9Very high113 Ų11366.3 Ų66.343%0.42632%0.319SS..Hα-helixtrans-62.8-49.2178.2-173-17670.2-162.8-2.1111.7E57 Y58 T63 Q64 N65 W166E57-R61 VanDerWaalsContact O-CB 3.24Å; E57-R61 WeakPolarHBondContact O-CB 3.46Å; E57-R61 PolarHBondContact O-N 3.2Å; E57-R61 VanDerWaalsContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 3.17Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.86Å; R61-Q64 PolarHBondContact O-N 3.43Å; R61-N65 VanDerWaalsContact O-CG 3.27Å; R61-N65 PolarHBondContact O-N 3.34Å; R61-N65 PolarHBondContact O-ND2 3.18Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.31Å
62E97.9Very high97.9Very high19 Ų1969.1 Ų69.19%0.08934%0.336CS..Hα-helixtrans-63.7-41.3179.4-64.9-42.712400111.1Y58 Q64 N65 Y66Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.25Å; Y58-E62 PolarHBondContact O-N 3.06Å; E62-Q64 VanDerWaalsContact C-N 3.32Å; E62-Q64 PolarHBondContact O-N 3.23Å; E62-N65 WeakPolarHBondContact O-CB 3.26Å; E62-N65 PolarHBondContact O-N 3.45Å; E62-N65 VanDerWaalsContact O-N 3.14Å; E62-Y66 HydrophobicContact CB-CE2 3.98Å; E62-Y66 WeakPolarHBondContact O-CD2 3.43Å; E62-Y66 PolarHBondContact O-N 2.78Å
63T98.6Very high98Very high12 Ų1263.4 Ų63.47%0.07431%0.309CS..Hα-helixtrans-57.4-43.9173.9-65.10000112.2R43 G44 W59 D60 R61 Y66 K67R43-T63 HydrophobicContact CB-CG2 4.2Å; G44-T63 PolarHBondContact N-OG1 3.41Å; W59-T63 WeakPolarHBondContact O-CB 3.13Å; W59-T63 PolarHBondContact O-N 3.33Å; W59-T63 PolarHBondContact O-OG1 2.78Å; D60-T63 PolarHBondContact O-N 3.37Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.86Å; T63-Y66 PolarHBondContact O-N 2.87Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.43Å; T63-K67 PolarHBondContact O-N 3.29Å
64Q98.4Very high98.1Very high111 Ų11160.6 Ų60.652%0.51929%0.293SS..Hα-helixtrans-67.4-37.5177.3-69.4-63.1-20.700112.2D60 R61 E62 K67 R68D60-Q64 VanDerWaalsContact O-CG 3.29Å; D60-Q64 WeakPolarHBondContact O-CG 3.4Å; D60-Q64 PolarHBondContact O-N 3.06Å; R61-Q64 PolarHBondContact O-N 3.43Å; E62-Q64 VanDerWaalsContact C-N 3.32Å; E62-Q64 PolarHBondContact O-N 3.23Å; Q64-K67 PolarHBondContact O-N 3.23Å; Q64-R68 WeakPolarHBondContact O-CB 3.25Å; Q64-R68 PolarHBondContact O-N 2.84Å
65N98Very high98.1Very high57 Ų5763 Ų6331%0.30531%0.309SS..Hα-helixtrans-60.5-48.3174.8-69.9-20.2000111R61 E62 K67 R68 Q69R61-N65 VanDerWaalsContact O-CG 3.27Å; R61-N65 PolarHBondContact O-N 3.34Å; R61-N65 PolarHBondContact O-ND2 3.18Å; E62-N65 WeakPolarHBondContact O-CB 3.26Å; E62-N65 PolarHBondContact O-N 3.45Å; E62-N65 VanDerWaalsContact O-N 3.14Å; N65-K67 PolarHBondContact O-N 3.28Å; N65-R68 PolarHBondContact O-N 3.06Å; N65-Q69 WeakPolarHBondContact O-CB 3.47Å; N65-Q69 PolarHBondContact O-N 2.87Å
66Y98.6Very high98.1Very high0 Ų063.6 Ų63.60%031%0.305CS..Hα-helixtrans-62.2-43177-61.9-49.5000112.6Y8 A23 V33 F35 E62 T63 R68 Q69 A70Y8-Y66 HydrophobicContact CE1-CD1 4.2Å; Y8-Y66 AromaticContact CE1-CE1 3.89Å; Y8-Y66 HydrophobicContact CE1-CE1 3.89Å; Y8-Y66 WeakPolarHBondContact OH-CE1 2.95Å; A23-Y66 HydrophobicContact CB-CD1 3.62Å; A23-Y66 HydrophobicContact CB-CE1 3.67Å; A23-Y66 HydrophobicContact CB-CG 4.45Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.3Å; V33-Y66 HydrophobicContact CG2-CE2 4.29Å; F35-Y66 HydrophobicContact CB-CD1 4.3Å; F35-Y66 HydrophobicContact CB-CD2 3.5Å; F35-Y66 HydrophobicContact CB-CE2 3.99Å; F35-Y66 HydrophobicContact CB-CG 3.69Å; F35-Y66 HydrophobicContact CD1-CG 4.32Å; F35-Y66 AromaticContact CD2-CD2 3.71Å; F35-Y66 HydrophobicContact CD2-CD2 3.71Å; F35-Y66 AromaticContact CD2-CG 3.96Å; F35-Y66 HydrophobicContact CD2-CG 3.96Å; F35-Y66 VanDerWaalsContact CG-CB 3.5Å; F35-Y66 AromaticContact CG-CD2 3.77Å; F35-Y66 HydrophobicContact CG-CD2 3.77Å; F35-Y66 AromaticContact CG-CG 3.74Å; F35-Y66 HydrophobicContact CG-CG 3.74Å; E62-Y66 HydrophobicContact CB-CE2 3.98Å; E62-Y66 WeakPolarHBondContact O-CD2 3.43Å; E62-Y66 PolarHBondContact O-N 2.78Å; T63-Y66 PolarHBondContact O-N 2.87Å; Y66-R68 VanDerWaalsContact C-N 3.34Å; Y66-R68 PolarHBondContact O-N 3.46Å; Y66-Q69 PolarHBondContact O-N 2.94Å; Y66-A70 WeakPolarHBondContact O-CB 3.42Å; Y66-A70 PolarHBondContact O-N 2.86Å
67K98.5Very high98.2Very high86 Ų8660 Ų6037%0.37428%0.281SS..Hα-helixtrans-62.3-40.8176.6-74.9178179.9175.50112.2F35 P42 T63 Q64 N65 Q71F35-K67 HydrophobicContact CE2-CG 4.13Å; F35-K67 HydrophobicContact CZ-CG 3.91Å; P42-K67 WeakPolarHBondContact O-CE 3.49Å; P42-K67 PolarHBondContact O-NZ 3.28Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.43Å; T63-K67 PolarHBondContact O-N 3.29Å; Q64-K67 PolarHBondContact O-N 3.23Å; N65-K67 PolarHBondContact O-N 3.28Å; K67-Q71 PolarHBondContact O-N 2.85Å
68R98.4Very high98.1Very high168 Ų16859.1 Ų59.163%0.63427%0.272SS*.Hα-helixtrans-64.2-45.8175.2-171.4-176.1-59.4158.55.3110.8Q64 N65 Y66 A70 Q71 T72Q64-R68 WeakPolarHBondContact O-CB 3.25Å; Q64-R68 PolarHBondContact O-N 2.84Å; N65-R68 PolarHBondContact O-N 3.06Å; Y66-R68 VanDerWaalsContact C-N 3.34Å; Y66-R68 PolarHBondContact O-N 3.46Å; R68-A70 PolarHBondContact O-N 3.38Å; R68-Q71 PolarHBondContact O-N 2.81Å; R68-T72 PolarHBondContact O-N 3.22Å; R68-T72 PolarHBondContact O-OG1 2.84Å; R68-T72 VanDerWaalsContact O-OG1 3.13Å
69Q98.3Very high98.1Very high30 Ų3063.4 Ų63.414%0.1429%0.291CS..Hα-helixtrans-61.2-43.1178.2-175.26149.100112Y8 F21 N65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.62Å; Y8-Q69 HydrophobicContact CE2-CB 4.46Å; Y8-Q69 HydrophobicContact CE2-CG 3.69Å; F21-Q69 HydrophobicContact CE2-CB 4.39Å; F21-Q69 HydrophobicContact CE2-CG 3.74Å; F21-Q69 HydrophobicContact CZ-CB 4.02Å; F21-Q69 HydrophobicContact CZ-CG 3.69Å; N65-Q69 WeakPolarHBondContact O-CB 3.47Å; N65-Q69 PolarHBondContact O-N 2.87Å; Y66-Q69 PolarHBondContact O-N 2.94Å; Q69-Q71 VanDerWaalsContact C-N 3.28Å; Q69-Q71 PolarHBondContact O-N 3.3Å; Q69-T72 CarbonylContact O-C 3.57Å; Q69-T72 WeakPolarHBondContact O-CA 3.48Å; Q69-T72 WeakPolarHBondContact O-CB 3.47Å; Q69-T72 PolarHBondContact O-N 3.28Å; Q69-D73 PolarHBondContact NE2-OD1 3.41Å; Q69-D73 PolarHBondContact NE2-OD2 3.12Å; Q69-D73 PolarHBondContact O-N 3.15Å
70A98.4Very high98.1Very high18 Ų1862.1 Ų62.115%0.14929%0.287CS..Hα-helixtrans-57.3-39.7175.500000112.6F21 Y66 R68 R74F21-A70 HydrophobicContact CB-CB 3.71Å; F21-A70 HydrophobicContact CD1-CB 3.81Å; F21-A70 HydrophobicContact CD2-CB 4.21Å; F21-A70 HydrophobicContact CE1-CB 4.48Å; F21-A70 HydrophobicContact CG-CB 3.64Å; Y66-A70 WeakPolarHBondContact O-CB 3.42Å; Y66-A70 PolarHBondContact O-N 2.86Å; R68-A70 PolarHBondContact O-N 3.38Å; A70-R74 WeakPolarHBondContact O-CB 3.31Å; A70-R74 PolarHBondContact O-N 2.64Å
71Q98.1Very high98Very high109 Ų10959.9 Ų59.951%0.50927%0.27SS..Hα-helixtrans-69.4-39.7174.2-64.9-54.5-43.300112.3K67 R68 Q69 R74 V75K67-Q71 PolarHBondContact O-N 2.85Å; R68-Q71 PolarHBondContact O-N 2.81Å; Q69-Q71 VanDerWaalsContact C-N 3.28Å; Q69-Q71 PolarHBondContact O-N 3.3Å; Q71-R74 WeakPolarHBondContact O-CB 3.21Å; Q71-R74 PolarHBondContact O-N 3.07Å; Q71-V75 WeakPolarHBondContact O-CG2 3.38Å; Q71-V75 PolarHBondContact O-N 2.86Å; Q71-V75 VanDerWaalsContact O-N 3.15Å
72T98.1Very high98Very high59 Ų5956.6 Ų56.636%0.36227%0.272SS..Hα-helixtrans-59.2-46.9174.1-57.90000110.8R68 Q69 R74 V75 N76R68-T72 PolarHBondContact O-N 3.22Å; R68-T72 PolarHBondContact O-OG1 2.84Å; R68-T72 VanDerWaalsContact O-OG1 3.13Å; Q69-T72 CarbonylContact O-C 3.57Å; Q69-T72 WeakPolarHBondContact O-CA 3.48Å; Q69-T72 WeakPolarHBondContact O-CB 3.47Å; Q69-T72 PolarHBondContact O-N 3.28Å; T72-R74 PolarHBondContact O-N 2.91Å; T72-V75 WeakPolarHBondContact O-CB 3.38Å; T72-V75 PolarHBondContact O-N 3.45Å; T72-V75 VanDerWaalsContact O-N 3.12Å; T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.69Å; T72-N76 PolarHBondContact O-ND2 3.22Å
73D97.9Very high98Very high3 Ų358.3 Ų58.32%0.01628%0.278CS..Hα-helixtrans-70.5-33.3-178-70.9-26.7000112.8A10 F21 Q69 V75 N76 L77A10-D73 HydrophobicContact CB-CB 3.62Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å; Q69-D73 PolarHBondContact NE2-OD1 3.41Å; Q69-D73 PolarHBondContact NE2-OD2 3.12Å; Q69-D73 PolarHBondContact O-N 3.15Å; D73-V75 VanDerWaalsContact C-N 3.29Å; D73-V75 PolarHBondContact O-N 3.44Å; D73-N76 PolarHBondContact O-N 2.85Å; D73-L77 WeakPolarHBondContact O-CB 3.36Å; D73-L77 WeakPolarHBondContact O-CG 3.24Å; D73-L77 PolarHBondContact O-N 3.45Å
74R97.8Very high98Very high62 Ų6260.9 Ų60.923%0.23429%0.287CS..Hα-helixtrans-56.8-43.9168.2176.1-172.5-179.3-162.72.2112E18 P19 A70 Q71 T72E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 IonicContact OE1-CZ 3.66Å; E18-R74 VanDerWaalsContact OE1-CZ 3.24Å; E18-R74 IonicContact OE1-NE 3.84Å; E18-R74 IonicContact OE1-NH2 3.76Å; E18-R74 PolarHBondContact OE1-NH2 2.91Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.52Å; E18-R74 IonicContact OE2-NE 2.7Å; E18-R74 PolarHBondContact OE2-NE 3Å; E18-R74 IonicContact OE2-NH2 3.66Å; E18-R74 PolarHBondContact OE2-NH2 3.22Å; P19-R74 HydrophobicContact CG-CB 4.28Å; P19-R74 HydrophobicContact CG-CG 4.14Å; A70-R74 WeakPolarHBondContact O-CB 3.31Å; A70-R74 PolarHBondContact O-N 2.64Å; Q71-R74 WeakPolarHBondContact O-CB 3.21Å; Q71-R74 PolarHBondContact O-N 3.07Å; T72-R74 PolarHBondContact O-N 2.91Å
75V97.8Very high97.9Very high63 Ų6362.8 Ų62.838%0.38230%0.3SS..Hα-helixtrans-69.8-40.2176.6173.30000110.8Q71 T72 D73 R78 K79Q71-V75 WeakPolarHBondContact O-CG2 3.38Å; Q71-V75 PolarHBondContact O-N 2.86Å; Q71-V75 VanDerWaalsContact O-N 3.15Å; T72-V75 WeakPolarHBondContact O-CB 3.38Å; T72-V75 PolarHBondContact O-N 3.45Å; T72-V75 VanDerWaalsContact O-N 3.12Å; D73-V75 VanDerWaalsContact C-N 3.29Å; D73-V75 PolarHBondContact O-N 3.44Å; V75-R78 PolarHBondContact O-N 3.06Å; V75-K79 HydrophobicContact CG1-CD 4.22Å; V75-K79 PolarHBondContact O-N 2.86Å; V75-K79 VanDerWaalsContact O-N 3.1Å
76N97.9Very high97.9Very high40 Ų4063 Ų6321%0.21430%0.299CS..Hα-helixtrans-64.1-42178.7-68.7-21.4000111.9T72 D73 R78 K79 L80 I94T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.69Å; T72-N76 PolarHBondContact O-ND2 3.22Å; D73-N76 PolarHBondContact O-N 2.85Å; N76-R78 VanDerWaalsContact C-N 3.26Å; N76-R78 PolarHBondContact O-N 3.3Å; N76-K79 PolarHBondContact O-N 3.4Å; N76-L80 WeakPolarHBondContact O-CB 3.35Å; N76-L80 WeakPolarHBondContact O-CG 3.49Å; N76-L80 PolarHBondContact O-N 2.83Å; N76-I94 HydrophobicContact CB-CD1 3.55Å
77L98.3Very high97.8Very high8 Ų866.9 Ų66.94%0.04233%0.327CS..Hα-helixtrans-55.9-41.5175.9-80.5162.8000111.6A10 P19 D73 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.12Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.7Å; D73-L77 WeakPolarHBondContact O-CB 3.36Å; D73-L77 WeakPolarHBondContact O-CG 3.24Å; D73-L77 PolarHBondContact O-N 3.45Å; L77-R81 VanDerWaalsContact O-CB 3.32Å; L77-R81 WeakPolarHBondContact O-CB 3.32Å; L77-R81 PolarHBondContact O-N 2.61Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.05Å; L77-I94 HydrophobicContact CB-CD1 4.39Å; L77-I94 HydrophobicContact CD2-CD1 3.97Å; L77-I94 HydrophobicContact CD2-CG1 3.73Å; L77-I94 HydrophobicContact CG-CD1 3.7Å; L77-I94 HydrophobicContact CG-CG1 4.01Å; L77-Y117 HydrophobicContact CD2-CE2 4.26Å
78R96.9Very high97.5Very high125 Ų12569.1 Ų69.147%0.47234%0.339SS..Hα-helixtrans-67.6-40.4175.9-65.9175.5-174.2156.80.3112.4E18 V75 N76 G82E18-R78 IonicContact OE2-NH2 3.41Å; V75-R78 PolarHBondContact O-N 3.06Å; N76-R78 VanDerWaalsContact C-N 3.26Å; N76-R78 PolarHBondContact O-N 3.3Å; R78-G82 PolarHBondContact O-N 2.61Å
79K97.3Very high97.3Very high101 Ų10165.1 Ų65.144%0.43934%0.341SS..Hα-helixtrans-66.5-48.3178.4-73.6174.9179.4168.80111.6V75 N76 G82 Y83V75-K79 HydrophobicContact CG1-CD 4.22Å; V75-K79 PolarHBondContact O-N 2.86Å; V75-K79 VanDerWaalsContact O-N 3.1Å; N76-K79 PolarHBondContact O-N 3.4Å; K79-G82 CarbonylContact O-C 3.46Å; K79-G82 WeakPolarHBondContact O-CA 3.34Å; K79-G82 PolarHBondContact O-N 3.38Å; K79-Y83 WeakPolarHBondContact O-CD1 3.27Å; K79-Y83 PolarHBondContact O-N 2.93Å
80L97.9Very high97.2Very high11 Ų1165 Ų656%0.05835%0.348CS..Hα-helixtrans-61.2-45.6-179.7-69.2177000111.1N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.35Å; N76-L80 WeakPolarHBondContact O-CG 3.49Å; N76-L80 PolarHBondContact O-N 2.83Å; L80-G82 PolarHBondContact O-N 2.84Å; L80-Y83 HydrophobicContact CD2-CD2 4.12Å; L80-Y83 PolarHBondContact O-N 2.86Å; L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 2.94Å; L80-I94 HydrophobicContact CD1-CD1 3.46Å; L80-I94 VanDerWaalsContact CD1-CD1 3.46Å; L80-I94 HydrophobicContact CD1-CG1 3.61Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.42Å; L80-Y117 HydrophobicContact CD1-CD1 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CG 3.8Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y122 HydrophobicContact CD2-CD2 4.24Å; L80-Y122 HydrophobicContact CD2-CE1 3.83Å; L80-Y122 HydrophobicContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-OH 3.27Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å
81R97.3Very high97.1Very high62 Ų6267.6 Ų67.623%0.23437%0.365CS..Hα-helixtrans-51.5-42172-173.7-169.466.4-178.110.1112.1L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.32Å; L77-R81 WeakPolarHBondContact O-CB 3.32Å; L77-R81 PolarHBondContact O-N 2.61Å; L77-R81 VanDerWaalsContact O-N 3.13Å; R81-N85 PolarHBondContact O-N 3.48Å; R81-N85 VanDerWaalsContact O-N 3.11Å; R81-Q86 HydrophobicContact CG-CB 3.77Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 2.76Å; R81-E88 IonicContact CZ-OE1 3.37Å; R81-E88 VanDerWaalsContact CZ-OE1 3.29Å; R81-E88 IonicContact NH1-OE1 2.86Å; R81-E88 PolarHBondContact NH1-OE1 2.91Å; R81-E88 IonicContact NH2-OE1 3.84Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å
82G97.4Very high97.1Very high45 Ų4563.1 Ų63.146%0.46434%0.344SS..Hα-helixtrans-66.6-43.8175.200000113.4R78 K79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.61Å; K79-G82 CarbonylContact O-C 3.46Å; K79-G82 WeakPolarHBondContact O-CA 3.34Å; K79-G82 PolarHBondContact O-N 3.38Å; L80-G82 PolarHBondContact O-N 2.84Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.03Å; G82-N85 PolarHBondContact O-N 3.1Å
83Y97.9Very high97.2Very high54 Ų5463.2 Ų63.221%0.21234%0.342CS..Hα-helixtrans-61.9-35.8178.1-64-11.7000112.6K79 L80 A138 I141 K145K79-Y83 WeakPolarHBondContact O-CD1 3.27Å; K79-Y83 PolarHBondContact O-N 2.93Å; L80-Y83 HydrophobicContact CD2-CD2 4.12Å; L80-Y83 PolarHBondContact O-N 2.86Å; Y83-A138 HydrophobicContact CD2-CB 4.45Å; Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CE1-CD1 4.43Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.18Å; Y83-I141 HydrophobicContact CE2-CG2 4.1Å; Y83-I141 HydrophobicContact CG-CD1 4.26Å; Y83-K145 PolarHBondContact OH-NZ 2.91Å
84Y98.1Very high97.2Very high67 Ų6763.2 Ų63.226%0.26334%0.342SS..THydrogen-bonded Turntrans-92.54.8179.1-69.2-71.8000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 2.94Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.03Å; Y84-Q86 PolarHBondContact O-N 3.46Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.45Å; Y84-Y117 HydrophobicContact CD2-CE1 3.45Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.45Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.33Å; Y84-Y122 HydrophobicContact CE2-CD2 4.31Å; Y84-Y122 HydrophobicContact CE2-CE2 4Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.15Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.33Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.34Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.31Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.43Å; Y84-D136 PolarHBondContact OH-OD2 3.47Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97.3Very high97.2Very high151 Ų15164.1 Ų64.181%0.80735%0.349SS*.THydrogen-bonded Turntrans51.938.6-177.8-55.8-63.4000113.6R81 G82R81-N85 PolarHBondContact O-N 3.48Å; R81-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 3.1Å
86Q97.8Very high97.3Very high60 Ų6063.2 Ų63.228%0.2834%0.338SS..  trans-87.3154.1-176.6-71.2164.9-34.100112.2R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.77Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 2.76Å; Y84-Q86 PolarHBondContact O-N 3.46Å; Q86-H92 PolarHBondContact NE2-CE1 3.08Å; Q86-H92 PolarHBondContact OE1-CE1 3.27Å; Q86-Y117 PolarHBondContact OE1-OH 3.15Å; Q86-D118 PolarHBondContact NE2-OD2 3.49Å
87S96.2Very high97.3Very high83 Ų8362.2 Ų62.258%0.5833%0.333SS*.  trans-68.3150.1178.7176.10000112.5A89 G90S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 PolarHBondContact OG-N 2.83Å; S87-G90 PolarHBondContact O-N 3.13Å
88E93.5Very high97.4Very high133 Ų13363.2 Ų63.262%0.62134%0.336SS*.THydrogen-bonded Turntrans-69.6-18.8174-52.5-152.3127.400113.9P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.49Å; P14-E88 WeakPolarHBondContact CG-O 3.37Å; R81-E88 IonicContact CZ-OE1 3.37Å; R81-E88 VanDerWaalsContact CZ-OE1 3.29Å; R81-E88 IonicContact NH1-OE1 2.86Å; R81-E88 PolarHBondContact NH1-OE1 2.91Å; R81-E88 IonicContact NH2-OE1 3.84Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å; E88-G90 VanDerWaalsContact C-N 3.3Å
89A93.9Very high97.4Very high83 Ų8357.2 Ų57.269%0.68631%0.314SS*.THydrogen-bonded Turntrans-78.5-15.8-179.600000113.1S87S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 PolarHBondContact OG-N 2.83Å
90G94.8Very high97.5Very high27 Ų2752.4 Ų52.428%0.27829%0.293SS..  trans-76.1136.2-178.800000113P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.24Å; P14-G90 WeakPolarHBondContact CG-O 3.37Å; S87-G90 PolarHBondContact O-N 3.13Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 3.28Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å
91S97.7Very high97.5Very high73 Ų7353.2 Ų53.251%0.5130%0.297SS..  trans-81.4136.5163.7178.80000108.9S12S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 3.05Å
92H98.4Very high97.6Very high16 Ų1651 Ų517%0.07429%0.289CS..  trans-136.9153.1-175.6-64.4-74000110.4S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.99Å; S12-H92 PolarHBondContact OG-N 3.29Å; S12-H92 PolarHBondContact OG-O 3.2Å; L77-H92 HydrophobicContact CD2-CB 4.05Å; Q86-H92 PolarHBondContact NE2-CE1 3.08Å; Q86-H92 PolarHBondContact OE1-CE1 3.27Å; G90-H92 PolarHBondContact O-CD2 3.28Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 2.62Å; H92-D118 WeakPolarHBondContact CA-OD1 3.48Å; H92-D118 WeakPolarHBondContact CB-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 2.76Å; H92-D118 IonicContact CG-OD1 3.45Å; H92-D118 IonicContact CG-OD2 3.78Å; H92-D118 IonicContact ND1-OD1 3.65Å; H92-D118 PolarHBondContact ND1-OD1 2.87Å; H92-D118 IonicContact ND1-OD2 3.74Å; H92-D118 PolarHBondContact ND1-OD2 2.81Å
93I98.6Very high97.5Very high61 Ų6149 Ų4931%0.31327%0.269SS..EExtended strand (participates in β ladder)trans-126130.3-174.8-54.1176.4000109.4T9 A10 V11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.93Å; A10-I93 CarbonylContact O-C 3.59Å; A10-I93 WeakPolarHBondContact O-CA 3.37Å; V11-I93 HydrophobicContact CB-CG1 4.5Å; V11-I93 HydrophobicContact CG1-CG1 4.11Å; V11-I93 HydrophobicContact CG2-CD1 4.49Å; V11-I93 HydrophobicContact CG2-CG1 4.11Å; V11-I93 HydrophobicContact CG2-CG2 4.28Å; I93-Q95 HydrophobicContact CG2-CG 3.84Å; I93-Y117 WeakPolarHBondContact O-CA 3.37Å; I93-Y117 VanDerWaalsContact O-CD2 3.26Å; I93-Y117 WeakPolarHBondContact O-CD2 3.48Å; I93-D118 PolarHBondContact N-OD1 2.89Å; I93-D118 PolarHBondContact O-N 2.84Å
94I98.6Very high97.2Very high3 Ų352.1 Ų52.12%0.01530%0.296CS..EExtended strand (participates in β ladder)trans-105.2134.2161.3-64.5173.9000108.1T9 A10 N76 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.48Å; A10-I94 PolarHBondContact N-O 2.76Å; A10-I94 PolarHBondContact O-N 3.47Å; N76-I94 HydrophobicContact CB-CD1 3.55Å; L77-I94 HydrophobicContact CB-CD1 4.39Å; L77-I94 HydrophobicContact CD2-CD1 3.97Å; L77-I94 HydrophobicContact CD2-CG1 3.73Å; L77-I94 HydrophobicContact CG-CD1 3.7Å; L77-I94 HydrophobicContact CG-CG1 4.01Å; L80-I94 HydrophobicContact CD1-CD1 3.46Å; L80-I94 VanDerWaalsContact CD1-CD1 3.46Å; L80-I94 HydrophobicContact CD1-CG1 3.61Å; I94-A116 WeakPolarHBondContact CA-O 3.31Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å
95Q98.8Very high96.9Very high80 Ų8054 Ų5437%0.37431%0.31SS..EExtended strand (participates in β ladder)trans-121.4141.9170.1-63.1170.4-86.900109.2Y8 T9 I93 L115 A116Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.25Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å; I93-Q95 HydrophobicContact CG2-CG 3.84Å; Q95-L115 CarbonylContact O-C 3.59Å; Q95-L115 VanDerWaalsContact O-CA 3.25Å; Q95-L115 WeakPolarHBondContact O-CA 3.48Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.17Å; Q95-A116 PolarHBondContact O-N 2.77Å
96R98.7Very high96.6Very high44 Ų4448.1 Ų48.117%0.16629%0.286CS..EExtended strand (participates in β ladder)trans-132.4133.2173.5-174.5-179.2-174.41794.8109.6F7 Y8 Y98 D113 Q114 L115F7-R96 WeakPolarHBondContact CA-O 3.16Å; Y8-R96 PolarHBondContact N-O 3.18Å; Y8-R96 PolarHBondContact O-N 2.99Å; R96-Y98 HydrophobicContact CG-CD1 4.29Å; R96-D113 IonicContact CZ-OD1 3.83Å; R96-D113 IonicContact NE-OD1 3.46Å; R96-D113 PolarHBondContact NE-OD1 2.82Å; R96-D113 IonicContact NE-OD2 2.69Å; R96-D113 IonicContact NH2-OD1 2.72Å; R96-D113 PolarHBondContact NH2-OD1 2.8Å; R96-D113 IonicContact NH2-OD2 3.54Å; R96-D113 PolarHBondContact NH2-OD2 2.82Å; R96-Q114 CarbonylContact C-O 3.54Å; R96-Q114 VanDerWaalsContact CA-O 3.32Å; R96-Q114 WeakPolarHBondContact CA-O 3.15Å; R96-L115 HydrophobicContact CB-CG 4.18Å; R96-L115 HydrophobicContact CG-CD1 3.92Å; R96-L115 HydrophobicContact CG-CG 3.98Å
97M98.8Very high96.4Very high20 Ų2053.9 Ų53.910%0.09931%0.305CS..EExtended strand (participates in β ladder)trans-121.5129169-174.4-77.8-65.800108.4Y6 F7 H112 D113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.12Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.22Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.08Å; M97-H112 HydrophobicContact CE-CB 3.87Å; M97-H112 HydrophobicContact SD-CB 4.08Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; M97-Q114 HydrophobicContact CB-CG 4.11Å; M97-Q114 VanDerWaalsContact CE-CD 3.44Å; M97-Q114 HydrophobicContact CE-CG 3.87Å; M97-Q114 PolarHBondContact N-O 3.39Å; M97-Q114 PolarHBondContact O-N 2.87Å
98Y98.8Very high96.5Very high28 Ų2852.3 Ų52.311%0.1129%0.29CS..EExtended strand (participates in β ladder)trans-147.1157.617372-84.6000111R5 Y6 Y8 R96 H112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.48Å; Y6-Y98 AromaticContact CD2-CE2 3.85Å; Y6-Y98 HydrophobicContact CD2-CE2 3.85Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.3Å; Y6-Y98 HydrophobicContact CG-CE2 4.29Å; Y6-Y98 AromaticContact CG-CZ 3.86Å; Y6-Y98 PolarHBondContact N-O 3.36Å; Y6-Y98 PolarHBondContact O-N 3.04Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å; Y8-Y98 HydrophobicContact CD2-CE1 4.08Å; Y8-Y98 HydrophobicContact CE1-CE1 4.25Å; Y8-Y98 AromaticContact CE2-CE1 3.47Å; Y8-Y98 HydrophobicContact CE2-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CE1 3.59Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 3.3Å; R96-Y98 HydrophobicContact CG-CD1 4.29Å; Y98-H112 CarbonylContact C-O 3.45Å; Y98-H112 WeakPolarHBondContact CA-O 3.42Å; Y98-H112 VanDerWaalsContact CB-O 3.25Å; Y98-H112 WeakPolarHBondContact CB-O 3.37Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.46Å; Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.88Å
99G98.7Very high96.7Very high0 Ų051.6 Ų51.60%029%0.29CS..EExtended strand (participates in β ladder)trans156.7-173.8-178.700000113.8M4 H112 L159M4-G99 CarbonylContact O-C 3.5Å; M4-G99 WeakPolarHBondContact O-CA 3.35Å; G99-H112 PolarHBondContact N-O 2.89Å; G99-H112 PolarHBondContact O-N 2.94Å; G99-L159 WeakPolarHBondContact O-CD2 3.46Å
100C98.8Very high96.9Very high0 Ų052.7 Ų52.70%028%0.276CS..EExtended strand (participates in β ladder)trans-132.1146.9-172.152.30000111.4S3 M4 L108 R110 C163 M164S3-C100 WeakPolarHBondContact CA-O 3.04Å; M4-C100 PolarHBondContact N-O 2.82Å; M4-C100 PolarHBondContact O-N 3.16Å; C100-L108 HydrophobicContact CB-CD1 3.68Å; C100-R110 WeakPolarHBondContact CA-O 3.31Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 2.81Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.23Å; C100-M164 HydrophobicContact CB-CG 4.38Å; C100-M164 HydrophobicContact CB-SD 3.97Å
101D98.6Very high97Very high28 Ų2851.6 Ų51.615%0.1527%0.265CS..EExtended strand (participates in β ladder)trans-107.7126.2173.6-56.6-25000109H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.58Å; S3-D101 VanDerWaalsContact CB-OD1 3.31Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å; R5-D101 IonicContact CZ-OD1 2.64Å; R5-D101 IonicContact NE-OD1 2.84Å; R5-D101 PolarHBondContact NE-OD1 3.25Å; R5-D101 IonicContact NH2-OD1 3.63Å; R5-D101 PolarHBondContact NH2-OD1 3.1Å; R5-D101 IonicContact NH2-OD2 2.78Å; R5-D101 PolarHBondContact NH2-OD2 3.2Å; D101-L109 HydrophobicContact CB-CB 4.24Å; D101-L109 WeakPolarHBondContact O-CB 3.19Å; D101-L109 PolarHBondContact O-N 3.34Å; D101-R110 HydrophobicContact CB-CB 4.35Å; D101-R110 PolarHBondContact N-O 3.46Å; D101-H112 IonicContact OD1-NE2 3.29Å; D101-H112 IonicContact OD2-CD2 3.28Å; D101-H112 IonicContact OD2-CE1 2.78Å; D101-H112 IonicContact OD2-NE2 3.84Å; D101-H112 PolarHBondContact OD2-NE2 3.3Å
102L97.6Very high97.1Very high14 Ų1449 Ų497%0.07325%0.245CC..EExtended strand (participates in β ladder)trans-93.2117.8176.1-179.269.7000109.5S1 H2 G106 M164 L167 R168 L171S1-L102 CarbonylContact C-O 3.57Å; S1-L102 WeakPolarHBondContact CA-O 3.39Å; S1-L102 VanDerWaalsContact CB-O 3.29Å; S1-L102 WeakPolarHBondContact CB-O 3.3Å; H2-L102 PolarHBondContact N-O 3.1Å; H2-L102 PolarHBondContact O-N 2.84Å; L102-G106 VanDerWaalsContact CD1-O 3.3Å; L102-G106 WeakPolarHBondContact CD1-O 3.46Å; L102-M164 HydrophobicContact CB-CE 4.43Å; L102-M164 HydrophobicContact CD1-CE 3.27Å; L102-M164 HydrophobicContact CD1-SD 4.38Å; L102-M164 HydrophobicContact CG-CE 4.45Å; L102-L167 HydrophobicContact CB-CD2 3.67Å; L102-L167 HydrophobicContact CB-CG 4.5Å; L102-R168 HydrophobicContact CD2-CG 4.32Å; L102-L171 HydrophobicContact CD2-CD1 3.59Å
103G95.7Very high97.1Very high4 Ų448.4 Ų48.44%0.04124%0.242CC..  trans-68.6165.3174.200000113D105 G106 R107G103-D105 PolarHBondContact O-N 3.06Å; G103-G106 PolarHBondContact O-N 3.1Å; G103-R107 PolarHBondContact N-O 3.49Å
104P91.4Very high97.1Very high120 Ų12049.3 Ų49.378%0.77925%0.245SC*.THydrogen-bonded Turntrans-65-21.1177.428.1-34.4000113.1G106P104-G106 PolarHBondContact O-N 3.08Å
105D92.3Very high97.1Very high105 Ų10550 Ų5056%0.56125%0.249SC*.THydrogen-bonded Turntrans-80.72.2173.369-20.3000113.2G103 R107G103-D105 PolarHBondContact O-N 3.06Å; D105-R107 VanDerWaalsContact C-N 3.29Å; D105-R107 PolarHBondContact O-N 2.91Å; D105-R107 PolarHBondContact OD1-N 2.95Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 WeakPolarHBondContact OD2-CD 3.26Å
106G90.2Very high97.1Very high28 Ų2847 Ų4729%0.28924%0.237SC..SBendtrans75.113.6-179.300000114.1L102 G103 P104 R168L102-G106 VanDerWaalsContact CD1-O 3.3Å; L102-G106 WeakPolarHBondContact CD1-O 3.46Å; G103-G106 PolarHBondContact O-N 3.1Å; P104-G106 PolarHBondContact O-N 3.08Å; G106-R168 PolarHBondContact O-NE 3.25Å; G106-R168 PolarHBondContact O-NH2 2.69Å
107R95.4Very high97.1Very high181 Ų18145.4 Ų45.468%0.68323%0.231SC*.SBendtrans-105.1165.6178.5-61.3-175.7176.2176.2-1.2111.9G103 D105 L109 M164G103-R107 PolarHBondContact N-O 3.49Å; D105-R107 VanDerWaalsContact C-N 3.29Å; D105-R107 PolarHBondContact O-N 2.91Å; D105-R107 PolarHBondContact OD1-N 2.95Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 WeakPolarHBondContact OD2-CD 3.26Å; R107-L109 PolarHBondContact O-N 2.91Å; R107-L109 VanDerWaalsContact O-N 3.16Å; R107-M164 VanDerWaalsContact C-CE 3.44Å
108L97.5Very high97.1Very high51 Ų5147.4 Ų47.427%0.26724%0.242SC..EExtended strand (participates in β ladder)trans-64.6116.6175179.470.9000107.9C100 R110 L129 E160 M164C100-L108 HydrophobicContact CB-CD1 3.68Å; L108-R110 WeakPolarHBondContact CD1-O 3.14Å; L108-L129 HydrophobicContact CD2-CD1 4.07Å; L108-E160 HydrophobicContact CD2-CB 4.46Å; L108-E160 HydrophobicContact CD2-CG 3.65Å; L108-M164 VanDerWaalsContact CA-CE 3.49Å; L108-M164 HydrophobicContact CB-CE 3.98Å; L108-M164 HydrophobicContact CB-CG 4.31Å; L108-M164 HydrophobicContact CB-SD 4.08Å; L108-M164 HydrophobicContact CD1-CG 3.98Å; L108-M164 HydrophobicContact CD1-SD 3.59Å; L108-M164 VanDerWaalsContact CD1-SD 3.59Å; L108-M164 HydrophobicContact CG-SD 4.47Å
109L97.4Very high97Very high118 Ų11848.8 Ų48.862%0.61827%0.265SS*.EExtended strand (participates in β ladder)trans-83.5-46.5173.1179.962000110.1D101 R107D101-L109 HydrophobicContact CB-CB 4.24Å; D101-L109 WeakPolarHBondContact O-CB 3.19Å; D101-L109 PolarHBondContact O-N 3.34Å; R107-L109 PolarHBondContact O-N 2.91Å; R107-L109 VanDerWaalsContact O-N 3.16Å
110R97.3Very high97Very high105 Ų10556.4 Ų56.440%0.39630%0.298SS..EExtended strand (participates in β ladder)trans-157.1143.5-179.4-173.7170.1170.5155.16111.5C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.31Å; D101-R110 HydrophobicContact CB-CB 4.35Å; D101-R110 PolarHBondContact N-O 3.46Å; L108-R110 WeakPolarHBondContact CD1-O 3.14Å; R110-H112 WeakPolarHBondContact CD-CE1 3.49Å; R110-H112 PolarHBondContact NE-CE1 2.91Å; R110-E127 IonicContact CZ-OE1 3.48Å; R110-E127 IonicContact NE-OE1 3.67Å; R110-E127 IonicContact NH1-OE1 3.55Å; R110-E127 PolarHBondContact NH1-OE1 3.03Å; R110-E127 IonicContact NH2-OE1 3.45Å; R110-E127 PolarHBondContact NH2-OE1 3.41Å
111G98.4Very high97Very high4 Ų462.4 Ų62.44%0.04133%0.33CS..EExtended strand (participates in β ladder)trans-109.1151168.300000110.9
112H98.5Very high97Very high20 Ų2061.4 Ų61.49%0.09333%0.325CS..EExtended strand (participates in β ladder)trans-133.6138.8-177.6-54.9-93.8000110.1R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CD2 3.11Å; R5-H112 PolarHBondContact NH2-NE2 3.24Å; M97-H112 HydrophobicContact CE-CB 3.87Å; M97-H112 HydrophobicContact SD-CB 4.08Å; Y98-H112 CarbonylContact C-O 3.45Å; Y98-H112 WeakPolarHBondContact CA-O 3.42Å; Y98-H112 VanDerWaalsContact CB-O 3.25Å; Y98-H112 WeakPolarHBondContact CB-O 3.37Å; G99-H112 PolarHBondContact N-O 2.89Å; G99-H112 PolarHBondContact O-N 2.94Å; D101-H112 IonicContact OD1-NE2 3.29Å; D101-H112 IonicContact OD2-CD2 3.28Å; D101-H112 IonicContact OD2-CE1 2.78Å; D101-H112 IonicContact OD2-NE2 3.84Å; D101-H112 PolarHBondContact OD2-NE2 3.3Å; R110-H112 WeakPolarHBondContact CD-CE1 3.49Å; R110-H112 PolarHBondContact NE-CE1 2.91Å
113D98.6Very high97.1Very high2 Ų261 Ų611%0.01132%0.322CS..EExtended strand (participates in β ladder)trans-153.5112.3161.8-175.775.2000108.1R96 M97 Y98 L125 L155R96-D113 IonicContact CZ-OD1 3.83Å; R96-D113 IonicContact NE-OD1 3.46Å; R96-D113 PolarHBondContact NE-OD1 2.82Å; R96-D113 IonicContact NE-OD2 2.69Å; R96-D113 IonicContact NH2-OD1 2.72Å; R96-D113 PolarHBondContact NH2-OD1 2.8Å; R96-D113 IonicContact NH2-OD2 3.54Å; R96-D113 PolarHBondContact NH2-OD2 2.82Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.46Å; D113-L125 HydrophobicContact CB-CB 4.03Å; D113-L125 HydrophobicContact CB-CD2 4.27Å; D113-L125 WeakPolarHBondContact O-CB 3.38Å; D113-L125 PolarHBondContact O-N 2.95Å; D113-L155 HydrophobicContact CB-CD1 4.29Å
114Q98.6Very high97.2Very high80 Ų8062.2 Ų62.237%0.37433%0.332SS..EExtended strand (participates in β ladder)trans-142142.5-177.565.7-168.546.900111.2R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.54Å; R96-Q114 VanDerWaalsContact CA-O 3.32Å; R96-Q114 WeakPolarHBondContact CA-O 3.15Å; M97-Q114 HydrophobicContact CB-CG 4.11Å; M97-Q114 VanDerWaalsContact CE-CD 3.44Å; M97-Q114 HydrophobicContact CE-CG 3.87Å; M97-Q114 PolarHBondContact N-O 3.39Å; M97-Q114 PolarHBondContact O-N 2.87Å; Q114-I123 WeakPolarHBondContact CA-O 3.06Å; Q114-A124 HydrophobicContact CB-CB 3.87Å
115L98.6Very high97.6Very high19 Ų1957.1 Ų57.110%0.09930%0.298CS..EExtended strand (participates in β ladder)trans-120.8141.8179.8-71.874.6000109.9Q95 R96 Y122 I123 W146Q95-L115 CarbonylContact O-C 3.59Å; Q95-L115 VanDerWaalsContact O-CA 3.25Å; Q95-L115 WeakPolarHBondContact O-CA 3.48Å; R96-L115 HydrophobicContact CB-CG 4.18Å; R96-L115 HydrophobicContact CG-CD1 3.92Å; R96-L115 HydrophobicContact CG-CG 3.98Å; L115-Y122 WeakPolarHBondContact O-CA 3.15Å; L115-Y122 WeakPolarHBondContact O-CB 3.48Å; L115-Y122 PolarHBondContact O-N 2.9Å; L115-I123 HydrophobicContact CB-CG2 4.22Å; L115-I123 HydrophobicContact CD1-CG2 4.34Å; L115-I123 PolarHBondContact N-O 3.32Å; L115-I123 PolarHBondContact O-N 3.45Å; L115-W146 HydrophobicContact CD1-CH2 3.81Å; L115-W146 HydrophobicContact CD1-CZ3 4.37Å; L115-W146 HydrophobicContact CD2-CH2 4.08Å
116A98.8Very high97.9Very high15 Ų1554.2 Ų54.212%0.12428%0.283CS..EExtended strand (participates in β ladder)trans-122148.9171.100000110.5I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.31Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.17Å; Q95-A116 PolarHBondContact O-N 2.77Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.29Å
117Y98.8Very high98.2Very high11 Ų1159.1 Ų59.14%0.04330%0.298CS..EExtended strand (participates in β ladder)trans-126.8126.8175.4-174.2-122.4000110.1L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.26Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.42Å; L80-Y117 HydrophobicContact CD1-CD1 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CG 3.8Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.45Å; Y84-Y117 HydrophobicContact CD2-CE1 3.45Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.45Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.33Å; Q86-Y117 PolarHBondContact OE1-OH 3.15Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 2.62Å; I93-Y117 WeakPolarHBondContact O-CA 3.37Å; I93-Y117 VanDerWaalsContact O-CD2 3.26Å; I93-Y117 WeakPolarHBondContact O-CD2 3.48Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å; Y117-G119 PolarHBondContact O-N 2.97Å; Y117-K120 PolarHBondContact N-O 2.88Å; Y117-K120 PolarHBondContact O-N 2.85Å
118D98.4Very high98.4Very high62 Ų6254.2 Ų54.233%0.33229%0.286SS..THydrogen-bonded Turntrans49.140.3-175.3-65.1-20.6000113.2Q86 H92 I93 K120Q86-D118 PolarHBondContact NE2-OD2 3.49Å; H92-D118 WeakPolarHBondContact CA-OD1 3.48Å; H92-D118 WeakPolarHBondContact CB-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 2.76Å; H92-D118 IonicContact CG-OD1 3.45Å; H92-D118 IonicContact CG-OD2 3.78Å; H92-D118 IonicContact ND1-OD1 3.65Å; H92-D118 PolarHBondContact ND1-OD1 2.87Å; H92-D118 IonicContact ND1-OD2 3.74Å; H92-D118 PolarHBondContact ND1-OD2 2.81Å; I93-D118 PolarHBondContact N-OD1 2.89Å; I93-D118 PolarHBondContact O-N 2.84Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.88Å
119G97.8Very high98.4Very high58 Ų5852.2 Ų52.260%0.59828%0.275SS*.THydrogen-bonded Turntrans78.27.2177.600000115.4Y117Y117-G119 PolarHBondContact O-N 2.97Å
120K98.6Very high98.4Very high159 Ų15954.6 Ų54.669%0.69128%0.276SS*.EExtended strand (participates in β ladder)trans-114.4144.8176.3-62.4-178.9-177.7178.60110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.29Å; Y117-K120 PolarHBondContact N-O 2.88Å; Y117-K120 PolarHBondContact O-N 2.85Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.88Å; K120-Y122 PolarHBondContact O-N 3.27Å
121D98.8Very high98.5Very high126 Ų12651.5 Ų51.567%0.67427%0.27SS*.EExtended strand (participates in β ladder)trans-52.6135.2173.4-68.1-22.5000110.5A135D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.1Å
122Y98.8Very high98.5Very high8 Ų851.8 Ų51.83%0.03127%0.27CS..EExtended strand (participates in β ladder)trans-114.3-62.8179.6-179.6-105.9000110.4L80 Y84 L115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.24Å; L80-Y122 HydrophobicContact CD2-CE1 3.83Å; L80-Y122 HydrophobicContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-OH 3.27Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.31Å; Y84-Y122 HydrophobicContact CE2-CE2 4Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.15Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.33Å; L115-Y122 WeakPolarHBondContact O-CA 3.15Å; L115-Y122 WeakPolarHBondContact O-CB 3.48Å; L115-Y122 PolarHBondContact O-N 2.9Å; K120-Y122 PolarHBondContact O-N 3.27Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 2.91Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.99Å; Y122-A139 HydrophobicContact CD1-CB 4.48Å; Y122-A139 HydrophobicContact CD2-CB 3.89Å; Y122-A139 HydrophobicContact CE1-CB 4.34Å; Y122-A139 HydrophobicContact CE2-CB 3.75Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 VanDerWaalsContact CZ-CA 3.48Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.99Å
123I98.8Very high98.5Very high4 Ų454.7 Ų54.72%0.02129%0.289CS..EExtended strand (participates in β ladder)trans-149.6141.5178.1-162.2172.3000110.3Q114 L115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.06Å; L115-I123 HydrophobicContact CB-CG2 4.22Å; L115-I123 HydrophobicContact CD1-CG2 4.34Å; L115-I123 PolarHBondContact N-O 3.32Å; L115-I123 PolarHBondContact O-N 3.45Å; I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T142 HydrophobicContact CD1-CG2 4.12Å; I123-Q143 HydrophobicContact CD1-CB 3.89Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.37Å; I123-W146 HydrophobicContact CG2-CE3 4.46Å; I123-W146 HydrophobicContact CG2-CH2 4.14Å; I123-W146 HydrophobicContact CG2-CZ3 3.77Å
124A98.8Very high98.5Very high30 Ų3055.6 Ų55.625%0.24830%0.297CS..EExtended strand (participates in β ladder)trans-134.5139.7178.500000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.87Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; A124-T133 PolarHBondContact N-O 2.75Å; A124-T133 PolarHBondContact O-N 3.07Å
125L98.8Very high98.5Very high14 Ų1454.7 Ų54.77%0.07330%0.303CS..EExtended strand (participates in β ladder)trans-71126.7168.5-175.467000108.4D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 4.03Å; D113-L125 HydrophobicContact CB-CD2 4.27Å; D113-L125 WeakPolarHBondContact O-CB 3.38Å; D113-L125 PolarHBondContact O-N 2.95Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.1Å; L125-W132 HydrophobicContact CB-CZ3 3.62Å; L125-W132 HydrophobicContact CD1-CD2 4.25Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; L125-A152 HydrophobicContact CD1-CB 3.93Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å
126N98.7Very high98.5Very high44 Ų4456.3 Ų56.324%0.23531%0.312CS..  trans-70.8162.1179.3-67.5-28.2000111D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.48Å; N126-L129 PolarHBondContact O-N 2.93Å; N126-S131 WeakPolarHBondContact CB-O 3.46Å; N126-S131 WeakPolarHBondContact CB-OG 3.44Å; N126-S131 PolarHBondContact N-O 2.93Å; N126-S131 PolarHBondContact ND2-OG 2.69Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-OG1 2.04Å
127E97.7Very high98.5Very high130 Ų13060.9 Ų60.961%0.60734%0.338SS*.THydrogen-bonded Turntrans-59.7-20.2-179.2-65.3-177.6-174.500113.6R110 L129R110-E127 IonicContact CZ-OE1 3.48Å; R110-E127 IonicContact NE-OE1 3.67Å; R110-E127 IonicContact NH1-OE1 3.55Å; R110-E127 PolarHBondContact NH1-OE1 3.03Å; R110-E127 IonicContact NH2-OE1 3.45Å; R110-E127 PolarHBondContact NH2-OE1 3.41Å; E127-L129 PolarHBondContact O-N 3.48Å
128D97.9Very high98.4Very high79 Ų7960.6 Ų60.642%0.42234%0.338SS..THydrogen-bonded Turntrans-70.8-9.2173.6713.7000114N126 R130 S131N126-D128 PolarHBondContact O-N 3.48Å; D128-R130 WeakPolarHBondContact O-CG 3.33Å; D128-R130 PolarHBondContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 2.94Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.94Å; D128-S131 PolarHBondContact OD1-OG 2.85Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.3Å; D128-S131 PolarHBondContact OD2-OG 3.29Å
129L98.3Very high98.4Very high9 Ų957.6 Ų57.65%0.04732%0.323CS..SBendtrans53.828.7-175.6-51.8-178000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.07Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; N126-L129 PolarHBondContact O-N 2.93Å; E127-L129 PolarHBondContact O-N 3.48Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.88Å; L129-R156 HydrophobicContact CD1-CG 4.19Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L129-E160 HydrophobicContact CD1-CG 4.37Å
130R97.9Very high98.5Very high167 Ų16758.4 Ų58.463%0.6331%0.311SS*.SBendtrans-136.5-30.2-173.7-71.2169.8-175.6-104.412.9112.8D128 R156D128-R130 WeakPolarHBondContact O-CG 3.33Å; D128-R130 PolarHBondContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 2.94Å; R130-R156 VanDerWaalsContact CZ-NH1 3.29Å
131S98.3Very high98.5Very high40 Ų4053.7 Ų53.728%0.2829%0.292SS..  trans-118.8165.5-177.365.40000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.46Å; N126-S131 WeakPolarHBondContact CB-OG 3.44Å; N126-S131 PolarHBondContact N-O 2.93Å; N126-S131 PolarHBondContact ND2-OG 2.69Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.94Å; D128-S131 PolarHBondContact OD1-OG 2.85Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.3Å; D128-S131 PolarHBondContact OD2-OG 3.29Å
132W98.8Very high98.5Very high11 Ų1148.5 Ų48.54%0.04227%0.265CS..EExtended strand (participates in β ladder)trans-121.2144.8-175.2-61.295.9000110.9I123 A124 L125 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.1Å; L125-W132 HydrophobicContact CB-CZ3 3.62Å; L125-W132 HydrophobicContact CD1-CD2 4.25Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-W146 AromaticContact CD2-CE3 3.96Å; W132-W146 HydrophobicContact CD2-CE3 3.96Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.4Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CH2 4.38Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.42Å; W132-W146 HydrophobicContact CZ2-CE3 3.42Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.42Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-E151 HydrophobicContact CZ2-CB 4.27Å; W132-A152 HydrophobicContact CZ2-CB 4.19Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å
133T98.8Very high98.4Very high80 Ų8050 Ų5049%0.49127%0.273SS..EExtended strand (participates in β ladder)trans-106.3116.5163.9-66.50000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.42Å; A124-T133 PolarHBondContact N-O 2.75Å; A124-T133 PolarHBondContact O-N 3.07Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-OG1 2.04Å
134A98.7Very high98.4Very high22 Ų2257.3 Ų57.318%0.18230%0.3CS..EExtended strand (participates in β ladder)trans-97131.1175.100000110.2A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.41Å
135A98.6Very high98.4Very high60 Ų6061.1 Ų61.150%0.49631%0.311SS..SBendtrans-73.7-31.5-175.300000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.1Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 2.91Å
136D98.4Very high98.4Very high53 Ų5362.9 Ų62.928%0.28332%0.317SS..SBendtrans-151.3-175.1-178.266.427.1000113Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.34Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.31Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.43Å; Y84-D136 PolarHBondContact OH-OD2 3.47Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.47Å; D136-A138 WeakPolarHBondContact OD1-CA 3.36Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 3.45Å; D136-A139 PolarHBondContact O-N 3.47Å; D136-A139 PolarHBondContact OD1-N 2.75Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 3.25Å
137T98.3Very high98.4Very high111 Ų11165.4 Ų65.468%0.68133%0.327SS*.Hα-helixtrans-66.4-27.5-179.451.90000113.6
138A98.1Very high98.4Very high5 Ų563.4 Ų63.44%0.04133%0.332CS..Hα-helixtrans-71.9-44.7174.200000110.2Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.45Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.99Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.47Å; D136-A138 WeakPolarHBondContact OD1-CA 3.36Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 3.45Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.93Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.2Å; A138-I141 PolarHBondContact O-N 3.21Å
139A98.5Very high98.4Very high0 Ų062 Ų620%033%0.332CS..Hα-helixtrans-60.5-35.2174.300000113.1Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.48Å; Y122-A139 HydrophobicContact CD2-CB 3.89Å; Y122-A139 HydrophobicContact CE1-CB 4.34Å; Y122-A139 HydrophobicContact CE2-CB 3.75Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 VanDerWaalsContact CZ-CA 3.48Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.47Å; D136-A139 PolarHBondContact OD1-N 2.75Å; A139-I141 PolarHBondContact O-N 3.05Å; A139-T142 WeakPolarHBondContact O-CA 3.32Å; A139-T142 WeakPolarHBondContact O-CB 3.48Å; A139-T142 PolarHBondContact O-N 3.41Å; A139-Q143 PolarHBondContact O-N 3.15Å
140Q98.7Very high98.4Very high74 Ų7469.2 Ų69.235%0.34636%0.359SS..Hα-helixtrans-60.1-28.1173.5-73.4172.99.200113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 3.25Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.93Å; Q140-R144 WeakPolarHBondContact O-CG 3.12Å; Q140-R144 PolarHBondContact O-N 3.37Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.4Very high98.4Very high60 Ų6064 Ų6431%0.30834%0.342SS..Hα-helixtrans-66.9-42.3173.5-57.4169.9000110Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CE1-CD1 4.43Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.18Å; Y83-I141 HydrophobicContact CE2-CG2 4.1Å; Y83-I141 HydrophobicContact CG-CD1 4.26Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.2Å; A138-I141 PolarHBondContact O-N 3.21Å; A139-I141 PolarHBondContact O-N 3.05Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.45Å
142T98.4Very high98.4Very high17 Ų1762.5 Ų62.510%0.10433%0.331CS..Hα-helixtrans-65.5-45.9174.2-680000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.99Å; I123-T142 HydrophobicContact CD1-CG2 4.12Å; A139-T142 WeakPolarHBondContact O-CA 3.32Å; A139-T142 WeakPolarHBondContact O-CB 3.48Å; A139-T142 PolarHBondContact O-N 3.41Å; T142-R144 PolarHBondContact O-N 2.76Å; T142-K145 WeakPolarHBondContact O-CB 3.17Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-W146 HydrophobicContact CG2-CD2 3.73Å; T142-W146 HydrophobicContact CG2-CE3 4.21Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CZ2 4.05Å; T142-W146 PolarHBondContact O-N 3.24Å
143Q98.6Very high98.4Very high40 Ų4067.3 Ų67.319%0.18735%0.354CS..Hα-helixtrans-51.7-52.6178.1177.6175.87.900111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.89Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; A134-Q143 HydrophobicContact CB-CB 4.41Å; A139-Q143 PolarHBondContact O-N 3.15Å; Q143-K145 VanDerWaalsContact C-N 3.25Å; Q143-K145 PolarHBondContact O-N 2.69Å; Q143-W146 PolarHBondContact O-N 3.32Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 3.27Å; Q143-E147 WeakPolarHBondContact O-CB 3.28Å; Q143-E147 WeakPolarHBondContact O-CG 3.48Å; Q143-E147 PolarHBondContact O-N 3.07Å
144R98.7Very high98.3Very high157 Ų15769.4 Ų69.459%0.59236%0.358SS*.Hα-helixtrans-58.6-36.9179.5-69.1170.7-167.3155.97.9112.8Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.12Å; Q140-R144 PolarHBondContact O-N 3.37Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 2.76Å; R144-A148 WeakPolarHBondContact O-CB 3.01Å; R144-A148 PolarHBondContact O-N 3.4Å; R144-A148 VanDerWaalsContact O-N 3.1Å
145K98.1Very high98.3Very high111 Ų11169.5 Ų69.548%0.48336%0.356SS..Hα-helixtrans-68.6-43.9177-70.5175.7-179.7-177.60111.2Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.91Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.45Å; T142-K145 WeakPolarHBondContact O-CB 3.17Å; T142-K145 PolarHBondContact O-N 3.45Å; Q143-K145 VanDerWaalsContact C-N 3.25Å; Q143-K145 PolarHBondContact O-N 2.69Å; K145-A148 PolarHBondContact O-N 2.97Å; K145-A149 WeakPolarHBondContact O-CB 3.17Å; K145-A149 PolarHBondContact O-N 2.91Å
146W98.3Very high98.3Very high50 Ų5070 Ų7019%0.18935%0.345CS..Hα-helixtrans-69.6-36.8-179.6-75.25.7000112.5L115 I123 W132 T142 Q143 A149 R150 E151L115-W146 HydrophobicContact CD1-CH2 3.81Å; L115-W146 HydrophobicContact CD1-CZ3 4.37Å; L115-W146 HydrophobicContact CD2-CH2 4.08Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.37Å; I123-W146 HydrophobicContact CG2-CE3 4.46Å; I123-W146 HydrophobicContact CG2-CH2 4.14Å; I123-W146 HydrophobicContact CG2-CZ3 3.77Å; W132-W146 AromaticContact CD2-CE3 3.96Å; W132-W146 HydrophobicContact CD2-CE3 3.96Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.4Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CH2 4.38Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.42Å; W132-W146 HydrophobicContact CZ2-CE3 3.42Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.42Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.73Å; T142-W146 HydrophobicContact CG2-CE3 4.21Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CZ2 4.05Å; T142-W146 PolarHBondContact O-N 3.24Å; Q143-W146 PolarHBondContact O-N 3.32Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 2.72Å; W146-R150 PolarHBondContact O-N 3.22Å; W146-E151 HydrophobicContact CB-CB 3.98Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CG 4.45Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.79Å; W146-E151 PolarHBondContact O-N 3.34Å
147E98.5Very high98.3Very high98 Ų9870.5 Ų70.546%0.45836%0.356SS..Hα-helixtrans-63.7-47.3171.6-72.9170.317300111.3Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 3.27Å; Q143-E147 WeakPolarHBondContact O-CB 3.28Å; Q143-E147 WeakPolarHBondContact O-CG 3.48Å; Q143-E147 PolarHBondContact O-N 3.07Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 2.94Å; E147-R150 PolarHBondContact O-N 3.01Å; E147-R150 VanDerWaalsContact O-N 3.1Å
148A98.4Very high98.3Very high87 Ų8768.1 Ų68.172%0.71934%0.335SS*.Hα-helixtrans-62.1-34.5177.300000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.01Å; R144-A148 PolarHBondContact O-N 3.4Å; R144-A148 VanDerWaalsContact O-N 3.1Å; K145-A148 PolarHBondContact O-N 2.97Å
149A98.1Very high98.3Very high50 Ų5068 Ų6841%0.41333%0.334SS..THydrogen-bonded Turntrans-87.7-2.1177.100000114.1K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.17Å; K145-A149 PolarHBondContact O-N 2.91Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 2.72Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 2.94Å; A149-E151 VanDerWaalsContact C-N 3.26Å; A149-E151 HydrophobicContact CB-CG 4.03Å; A149-E151 PolarHBondContact O-N 3.36Å
150R97.9Very high98.3Very high160 Ų16072.1 Ų72.160%0.60435%0.353SS*.THydrogen-bonded Turntrans53.838.8-176.8-57.4178.6171.4-141.66.6113.8W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.22Å; E147-R150 PolarHBondContact O-N 3.01Å; E147-R150 VanDerWaalsContact O-N 3.1Å; R150-A152 PolarHBondContact O-N 3.29Å; R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.3Å; R150-E153 IonicContact CZ-OE1 3.61Å; R150-E153 IonicContact NE-OE1 3.32Å; R150-E153 IonicContact NH1-OE1 3.48Å; R150-E153 PolarHBondContact NH1-OE1 2.76Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 WeakPolarHBondContact O-CB 3.42Å; R150-E153 PolarHBondContact O-N 3.06Å
151E97.9Very high98.3Very high59 Ų5969.6 Ų69.628%0.27635%0.347SS..Hα-helixtrans-58.9-33.6-177.1-65.9-70.4178.600112.7W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.27Å; W146-E151 HydrophobicContact CB-CB 3.98Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CG 4.45Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.79Å; W146-E151 PolarHBondContact O-N 3.34Å; A149-E151 VanDerWaalsContact C-N 3.26Å; A149-E151 HydrophobicContact CB-CG 4.03Å; A149-E151 PolarHBondContact O-N 3.36Å; E151-E153 VanDerWaalsContact C-N 3.26Å; E151-E153 PolarHBondContact O-N 2.82Å; E151-Q154 PolarHBondContact O-N 2.88Å; E151-Q154 VanDerWaalsContact O-N 3.17Å; E151-L155 PolarHBondContact O-N 2.8Å
152A98.4Very high98.2Very high7 Ų769.6 Ų69.66%0.05835%0.35CS..Hα-helixtrans-60.4-34.2177.300000112.6L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.93Å; W132-A152 HydrophobicContact CZ2-CB 4.19Å; R150-A152 PolarHBondContact O-N 3.29Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 2.82Å; A152-L155 PolarHBondContact O-N 3.47Å; A152-R156 WeakPolarHBondContact O-CB 3.26Å; A152-R156 PolarHBondContact O-N 2.89Å
153E98.1Very high98.3Very high113 Ų11368.8 Ų68.853%0.52835%0.345SS..Hα-helixtrans-65.6-39.5177.8-63.8178.8-170.700111.2R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.3Å; R150-E153 IonicContact CZ-OE1 3.61Å; R150-E153 IonicContact NE-OE1 3.32Å; R150-E153 IonicContact NH1-OE1 3.48Å; R150-E153 PolarHBondContact NH1-OE1 2.76Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 WeakPolarHBondContact O-CB 3.42Å; R150-E153 PolarHBondContact O-N 3.06Å; E151-E153 VanDerWaalsContact C-N 3.26Å; E151-E153 PolarHBondContact O-N 2.82Å; E153-A157 PolarHBondContact O-N 2.7Å
154Q97.5Very high98.2Very high123 Ų12367 Ų6758%0.57534%0.337SS*.Hα-helixtrans-69.2-45.1178.2-60.3-176.933.900111.5E151 A152 R156 A157 Y158E151-Q154 PolarHBondContact O-N 2.88Å; E151-Q154 VanDerWaalsContact O-N 3.17Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 2.82Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-A157 PolarHBondContact O-N 3.35Å; Q154-Y158 PolarHBondContact O-N 3.21Å
155L98.1Very high98.2Very high24 Ų2465.4 Ų65.413%0.12634%0.336CS..Hα-helixtrans-64.1-42177.7-71169.3000111.3D113 L125 W132 E151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.29Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å; E151-L155 PolarHBondContact O-N 2.8Å; A152-L155 PolarHBondContact O-N 3.47Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.99Å; L155-Y158 PolarHBondContact O-N 2.93Å; L155-L159 WeakPolarHBondContact O-CB 3.21Å; L155-L159 WeakPolarHBondContact O-CG 3.4Å; L155-L159 PolarHBondContact O-N 3.47Å
156R98.4Very high98.2Very high70 Ų7062.3 Ų62.326%0.26432%0.321SS..Hα-helixtrans-59.3-45.2174.7-176.1172.7178.9-134.7-13.4112L129 R130 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.88Å; L129-R156 HydrophobicContact CD1-CG 4.19Å; R130-R156 VanDerWaalsContact CZ-NH1 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.26Å; A152-R156 PolarHBondContact O-N 2.89Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.44Å; R156-L159 PolarHBondContact O-N 3.07Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3.97Å; R156-E160 VanDerWaalsContact CZ-OE1 3.25Å; R156-E160 IonicContact CZ-OE2 3.06Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.25Å; R156-E160 PolarHBondContact NE-OE1 3.31Å; R156-E160 IonicContact NE-OE2 3.64Å; R156-E160 PolarHBondContact NE-OE2 3.46Å; R156-E160 IonicContact NH2-OE1 2.7Å; R156-E160 PolarHBondContact NH2-OE1 2.78Å; R156-E160 IonicContact NH2-OE2 3.73Å; R156-E160 PolarHBondContact NH2-OE2 2.89Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 2.94Å
157A98.5Very high98.2Very high64 Ų6460 Ų6053%0.52931%0.312SS..Hα-helixtrans-60.2-40.3176.800000112.3E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.7Å; Q154-A157 PolarHBondContact O-N 3.35Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.99Å; A157-G161 PolarHBondContact O-N 3.17Å
158Y98.4Very high98.2Very high62 Ų6260.4 Ų60.424%0.24331%0.31CS..Iπ-helixtrans-65-47.8173.7171.9-95.3000112.3Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.88Å; Q154-Y158 PolarHBondContact O-N 3.21Å; L155-Y158 PolarHBondContact O-N 2.93Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.44Å; Y158-G161 CarbonylContact O-C 3.54Å; Y158-G161 PolarHBondContact O-N 3.23Å; Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.77Å; Y158-T162 PolarHBondContact O-N 3.08Å; Y158-T162 VanDerWaalsContact O-N 3.1Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.41Å
159L98.6Very high98.2Very high1 Ų161.9 Ų61.91%0.00530%0.297CS..Iπ-helixtrans-68.5-40.8-175-70.4170.1000112.5G99 L125 L129 L155 R156 M164G99-L159 WeakPolarHBondContact O-CD2 3.46Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L155-L159 WeakPolarHBondContact O-CB 3.21Å; L155-L159 WeakPolarHBondContact O-CG 3.4Å; L155-L159 PolarHBondContact O-N 3.47Å; R156-L159 PolarHBondContact O-N 3.07Å; L159-M164 VanDerWaalsContact O-CG 3.28Å; L159-M164 WeakPolarHBondContact O-CG 3.29Å
160E98.1Very high98.2Very high87 Ų8759.6 Ų59.641%0.40728%0.278SS..Iπ-helixtrans-77.8-28.3177.5-69.7-179.9167.500112.7L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.46Å; L108-E160 HydrophobicContact CD2-CG 3.65Å; L129-E160 HydrophobicContact CD1-CG 4.37Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3.97Å; R156-E160 VanDerWaalsContact CZ-OE1 3.25Å; R156-E160 IonicContact CZ-OE2 3.06Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.25Å; R156-E160 PolarHBondContact NE-OE1 3.31Å; R156-E160 IonicContact NE-OE2 3.64Å; R156-E160 PolarHBondContact NE-OE2 3.46Å; R156-E160 IonicContact NH2-OE1 2.7Å; R156-E160 PolarHBondContact NH2-OE1 2.78Å; R156-E160 IonicContact NH2-OE2 3.73Å; R156-E160 PolarHBondContact NH2-OE2 2.89Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 2.94Å
161G98.1Very high98.2Very high22 Ų2252.5 Ų52.523%0.22725%0.252CS..Iπ-helixtrans-104.4-92.8-177.700000112.8A157 Y158 C163 M164 E165A157-G161 PolarHBondContact O-N 3.17Å; Y158-G161 CarbonylContact O-C 3.54Å; Y158-G161 PolarHBondContact O-N 3.23Å; G161-C163 VanDerWaalsContact C-N 3.34Å; G161-C163 PolarHBondContact O-N 3.08Å; G161-M164 PolarHBondContact O-N 3.21Å; G161-E165 WeakPolarHBondContact O-CG 3.38Å; G161-E165 PolarHBondContact O-N 3.26Å
162T98.2Very high98.2Very high59 Ų5954.8 Ų54.836%0.36226%0.262SS..Iπ-helixtrans-52.9-45.6-170.2-55.90000113.3Y158 M164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.77Å; Y158-T162 PolarHBondContact O-N 3.08Å; Y158-T162 VanDerWaalsContact O-N 3.1Å; T162-M164 VanDerWaalsContact C-N 3.33Å; T162-M164 PolarHBondContact O-N 3.42Å; T162-E165 PolarHBondContact O-N 3.14Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 3.39Å
163C98.6Very high98.1Very high0 Ų056.9 Ų56.90%027%0.273CS..Hα-helixtrans-58.8-47179.5-171.70000111.2M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.37Å; M4-C163 WeakPolarHBondContact CE-SG 3.22Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 2.81Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.23Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact C-N 3.34Å; G161-C163 PolarHBondContact O-N 3.08Å; C163-W166 PolarHBondContact O-N 3.45Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 2.87Å
164M98.3Very high98.1Very high3 Ų351.7 Ų51.72%0.01525%0.249CC..Hα-helixtrans-70.2-35.8-178.8-69.7-68.2-67.900112.9C100 L102 R107 L108 L159 G161 T162 R168C100-M164 HydrophobicContact CB-CG 4.38Å; C100-M164 HydrophobicContact CB-SD 3.97Å; L102-M164 HydrophobicContact CB-CE 4.43Å; L102-M164 HydrophobicContact CD1-CE 3.27Å; L102-M164 HydrophobicContact CD1-SD 4.38Å; L102-M164 HydrophobicContact CG-CE 4.45Å; R107-M164 VanDerWaalsContact C-CE 3.44Å; L108-M164 VanDerWaalsContact CA-CE 3.49Å; L108-M164 HydrophobicContact CB-CE 3.98Å; L108-M164 HydrophobicContact CB-CG 4.31Å; L108-M164 HydrophobicContact CB-SD 4.08Å; L108-M164 HydrophobicContact CD1-CG 3.98Å; L108-M164 HydrophobicContact CD1-SD 3.59Å; L108-M164 VanDerWaalsContact CD1-SD 3.59Å; L108-M164 HydrophobicContact CG-SD 4.47Å; L159-M164 VanDerWaalsContact O-CG 3.28Å; L159-M164 WeakPolarHBondContact O-CG 3.29Å; G161-M164 PolarHBondContact O-N 3.21Å; T162-M164 VanDerWaalsContact C-N 3.33Å; T162-M164 PolarHBondContact O-N 3.42Å; M164-R168 WeakPolarHBondContact O-CG 3.29Å; M164-R168 PolarHBondContact O-N 2.84Å; M164-R168 PolarHBondContact O-NH1 3.01Å; M164-R168 VanDerWaalsContact O-NH1 3.15Å
165E98.2Very high98Very high124 Ų12450.7 Ų50.758%0.57924%0.243SC*.Hα-helixtrans-63.6-48.3174.1-72.2172.4179.400111.4G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.38Å; G161-E165 PolarHBondContact O-N 3.26Å; T162-E165 PolarHBondContact O-N 3.14Å; E165-R168 PolarHBondContact O-N 2.99Å; E165-R169 PolarHBondContact O-N 3.17Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.4Very high97.7Very high46 Ų4657.3 Ų57.317%0.17427%0.273CS..Hα-helixtrans-68.8-41.2179.8-81.3101.2000112.7M4 Y58 R61 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.06Å; M4-W166 HydrophobicContact SD-CB 4.42Å; Y58-W166 AromaticContact CD2-CH2 3.37Å; Y58-W166 HydrophobicContact CD2-CH2 3.37Å; Y58-W166 AromaticContact CD2-CZ2 3.92Å; Y58-W166 HydrophobicContact CD2-CZ2 3.92Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.72Å; Y58-W166 HydrophobicContact CE2-CH2 3.72Å; Y58-W166 HydrophobicContact CE2-CZ2 4.2Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CG-CH2 4.42Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.31Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 3.39Å; C163-W166 PolarHBondContact O-N 3.45Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.33Å; W166-R169 WeakPolarHBondContact O-CB 3.33Å; W166-R169 PolarHBondContact O-N 3.2Å; W166-R169 VanDerWaalsContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 4.06Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE1 3.43Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE2 4.19Å; W166-Y170 AromaticContact CE3-CZ 3.34Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 AromaticContact CZ3-CZ 3.97Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.39Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 2.91Å
167L98.6Very high97.4Very high0 Ų057.7 Ų57.70%028%0.283CS..Hα-helixtrans-57.7-45.6175.4173.753.8000111.1H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.28Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.24Å; M4-L167 HydrophobicContact CB-CG 4.32Å; M4-L167 HydrophobicContact CE-CB 4.38Å; V27-L167 HydrophobicContact CG1-CD1 3.71Å; V27-L167 HydrophobicContact CG2-CD1 4.38Å; L102-L167 HydrophobicContact CB-CD2 3.67Å; L102-L167 HydrophobicContact CB-CG 4.5Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 2.87Å; L167-R169 PolarHBondContact O-N 2.92Å; L167-Y170 PolarHBondContact O-N 2.96Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4.07Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.29Å; L167-L171 PolarHBondContact O-N 3.48Å
168R98Very high97.2Very high108 Ų10854.8 Ų54.841%0.40826%0.259SS..Hα-helixtrans-62.9-41.6176.3-70.6-176.7-163.1101.4-7.5112.5L102 G106 M164 E165 W166 L171 E172L102-R168 HydrophobicContact CD2-CG 4.32Å; G106-R168 PolarHBondContact O-NE 3.25Å; G106-R168 PolarHBondContact O-NH2 2.69Å; M164-R168 WeakPolarHBondContact O-CG 3.29Å; M164-R168 PolarHBondContact O-N 2.84Å; M164-R168 PolarHBondContact O-NH1 3.01Å; M164-R168 VanDerWaalsContact O-NH1 3.15Å; E165-R168 PolarHBondContact O-N 2.99Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.33Å; R168-L171 PolarHBondContact O-N 2.87Å; R168-E172 PolarHBondContact O-N 2.81Å
169R97.9Very high96.8Very high118 Ų11857 Ų5745%0.44527%0.272SS..Hα-helixtrans-60.3-46175.7178.4177.9174103.4-6.2111.3E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.27Å; E54-R169 IonicContact OE1-NE 3.67Å; E54-R169 PolarHBondContact OE1-NE 2.79Å; E54-R169 IonicContact OE1-NH2 2.82Å; E54-R169 PolarHBondContact OE1-NH2 2.71Å; E54-R169 IonicContact OE2-CZ 2.76Å; E54-R169 IonicContact OE2-NE 2.76Å; E54-R169 PolarHBondContact OE2-NE 2.92Å; E54-R169 IonicContact OE2-NH2 3.17Å; E54-R169 PolarHBondContact OE2-NH2 3.39Å; E165-R169 PolarHBondContact O-N 3.17Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 WeakPolarHBondContact O-CB 3.33Å; W166-R169 PolarHBondContact O-N 3.2Å; W166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 2.92Å; R169-E172 PolarHBondContact O-N 3.21Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.33Å; R169-N173 PolarHBondContact O-N 3.43Å; R169-N173 PolarHBondContact O-ND2 3.31Å; R169-N173 PolarHBondContact O-OD1 3.47Å
170Y98.3Very high96.6Very high1 Ų164 Ų640%0.00430%0.298CS..Hα-helixtrans-65.4-39178.6-62.3-29.6000112.6M4 V27 F32 W50 V51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.59Å; M4-Y170 VanDerWaalsContact SD-CE2 3.59Å; V27-Y170 HydrophobicContact CG2-CD2 3.95Å; V27-Y170 HydrophobicContact CG2-CG 4.47Å; F32-Y170 AromaticContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CD2 4.48Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å; W50-Y170 HydrophobicContact CE3-CD1 4.11Å; W50-Y170 HydrophobicContact CE3-CG 4.35Å; W50-Y170 HydrophobicContact CH2-CD1 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.37Å; W50-Y170 HydrophobicContact CH2-CG 4.05Å; W50-Y170 AromaticContact CZ3-CD1 3.5Å; W50-Y170 HydrophobicContact CZ3-CD1 3.5Å; W50-Y170 HydrophobicContact CZ3-CD2 4.14Å; W50-Y170 HydrophobicContact CZ3-CE1 4.17Å; W50-Y170 AromaticContact CZ3-CG 3.49Å; W50-Y170 HydrophobicContact CZ3-CG 3.49Å; W50-Y170 VanDerWaalsContact CZ3-CG 3.49Å; V51-Y170 HydrophobicContact CG2-CE1 4.31Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.28Å; Y58-Y170 PolarHBondContact OH-OH 3.45Å; W166-Y170 HydrophobicContact CB-CE2 4.06Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE1 3.43Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.43Å; W166-Y170 HydrophobicContact CE3-CE2 4.19Å; W166-Y170 AromaticContact CE3-CZ 3.34Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 AromaticContact CZ3-CZ 3.97Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.39Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 2.91Å; L167-Y170 PolarHBondContact O-N 2.96Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 3.38Å; Y170-N173 PolarHBondContact O-N 3.36Å; Y170-G174 PolarHBondContact O-N 2.8Å; Y170-L178 WeakPolarHBondContact O-CD1 3.46Å
171L97.6Very high96.4Very high11 Ų1162.8 Ų62.86%0.05830%0.303CS..Hα-helixtrans-63.8-36.2175-70.6169.9000113H2 V27 L102 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.76Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.33Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; L102-L171 HydrophobicContact CD2-CD1 3.59Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4.07Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.29Å; L167-L171 PolarHBondContact O-N 3.48Å; R168-L171 PolarHBondContact O-N 2.87Å; L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.38Å; L171-K175 PolarHBondContact O-N 3.3Å; L171-K175 VanDerWaalsContact O-N 3.15Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.4Å
172E97.4Very high96.3Very high108 Ų10865.1 Ų65.151%0.50531%0.308SS..Hα-helixtrans-71.3-47173.8-178.156.5-141.300111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.81Å; R169-E172 PolarHBondContact O-N 3.21Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 3.38Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.1Å; E172-K175 PolarHBondContact O-N 2.92Å; E172-K175 IonicContact OE1-NZ 2.62Å; E172-K175 PolarHBondContact OE1-NZ 2.77Å
173N97.5Very high96.2Very high51 Ų5169.9 Ų69.927%0.27333%0.326SS..Hα-helixtrans-60.3-40.8179.9-73.4-4.6000112.6W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.37Å; Q53-N173 PolarHBondContact NE2-ND2 3.35Å; Q53-N173 PolarHBondContact NE2-OD1 3.49Å; E54-N173 PolarHBondContact OE1-ND2 2.88Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.33Å; R169-N173 PolarHBondContact O-N 3.43Å; R169-N173 PolarHBondContact O-ND2 3.31Å; R169-N173 PolarHBondContact O-OD1 3.47Å; Y170-N173 PolarHBondContact O-N 3.36Å
174G96.8Very high96.2Very high4 Ų472.2 Ų72.24%0.04134%0.341CS..THydrogen-bonded Turntrans-104.621.2-176.600000113.9Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.8Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.1Å; G174-E176 PolarHBondContact O-N 3.24Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 PolarHBondContact O-N 3.4Å; G174-T177 PolarHBondContact O-OG1 3.2Å; G174-L178 WeakPolarHBondContact O-CB 3.41Å; G174-L178 PolarHBondContact O-N 3.16Å
175K95.4Very high96.2Very high102 Ų10279.4 Ų79.444%0.44337%0.372SS..Hα-helixtrans-54-32.9-171.966-173.1169.2-160.70115L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.38Å; L171-K175 PolarHBondContact O-N 3.3Å; L171-K175 VanDerWaalsContact O-N 3.15Å; E172-K175 PolarHBondContact O-N 2.92Å; E172-K175 IonicContact OE1-NZ 2.62Å; E172-K175 PolarHBondContact OE1-NZ 2.77Å; K175-T177 PolarHBondContact O-N 3.36Å; K175-Q179 WeakPolarHBondContact O-CB 3.38Å; K175-Q179 PolarHBondContact O-N 2.9Å
176E92.1Very high96.2Very high163 Ų16377.9 Ų77.976%0.76237%0.371SS*.Hα-helixtrans-67.6-25.8-179-63.3-175.2171.200113G174 R180G174-E176 PolarHBondContact O-N 3.24Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 WeakPolarHBondContact O-CB 3.42Å
177T92.4Very high96.2Very high77 Ų7779.9 Ų79.947%0.47238%0.382SS..Hα-helixtrans-109.4-50.2179.856.70000112.1G174 K175 Q179 R180G174-T177 PolarHBondContact O-N 3.4Å; G174-T177 PolarHBondContact O-OG1 3.2Å; K175-T177 PolarHBondContact O-N 3.36Å; T177-Q179 PolarHBondContact O-N 2.78Å; T177-R180 PolarHBondContact O-N 3.08Å
178L93.8Very high96.2Very high4 Ų483.8 Ų83.82%0.02141%0.406CS..Hα-helixtrans-72.2-28.5-172.8-62.9174.5000113.8H2 V27 T30 W50 Y170 L171 G174H2-L178 PolarHBondContact CE1-O 3.06Å; V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.17Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å; T30-L178 HydrophobicContact CG2-CD2 4.05Å; W50-L178 HydrophobicContact CD2-CD1 4.4Å; W50-L178 HydrophobicContact CH2-CD1 4.44Å; W50-L178 HydrophobicContact CZ2-CD1 3.86Å; W50-L178 HydrophobicContact CZ2-CD2 4.23Å; W50-L178 HydrophobicContact CZ2-CG 4.47Å; Y170-L178 WeakPolarHBondContact O-CD1 3.46Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; G174-L178 WeakPolarHBondContact O-CB 3.41Å; G174-L178 PolarHBondContact O-N 3.16Å
179Q91.7Very high96.2Very high109 Ų10980.3 Ų80.351%0.50940%0.397SS..THydrogen-bonded Turntrans-100.77.6179-57.1-174.937.500112.6L171 K175 T177L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.4Å; K175-Q179 WeakPolarHBondContact O-CB 3.38Å; K175-Q179 PolarHBondContact O-N 2.9Å; T177-Q179 PolarHBondContact O-N 2.78Å
180R92.8Very high96.2Very high147 Ų14780.2 Ų80.256%0.55540%0.401SS*.  trans-100.7126.3177.2-177.6177.5172.3-160.4-13.5109.5E176 T177 E182 Y208E176-R180 WeakPolarHBondContact O-CB 3.42Å; T177-R180 PolarHBondContact O-N 3.08Å; R180-E182 IonicContact CZ-OE1 3.43Å; R180-E182 IonicContact NE-OE1 3.88Å; R180-E182 IonicContact NH1-OE1 3.74Å; R180-E182 IonicContact NH2-OE1 3.34Å; R180-E182 PolarHBondContact NH2-OE1 2.9Å; R180-Y208 WeakPolarHBondContact O-CD1 3.43Å
181A94.8Very high96.1Very high62 Ų6283.7 Ų83.751%0.51242%0.417SS..  trans-91.5137.1166.200000109.7Y208A181-Y208 CarbonylContact C-O 3.56Å; A181-Y208 WeakPolarHBondContact CA-O 3.42Å
182E95.4Very high96.1Very high70 Ų7088 Ų8833%0.32745%0.446SS..BIsolated β-bridgetrans-105.6122.2169.3-61.3-153.6173.900109.2R180 F207 Y208R180-E182 IonicContact CZ-OE1 3.43Å; R180-E182 IonicContact NE-OE1 3.88Å; R180-E182 IonicContact NH1-OE1 3.74Å; R180-E182 IonicContact NH2-OE1 3.34Å; R180-E182 PolarHBondContact NH2-OE1 2.9Å; E182-F207 VanDerWaalsContact O-CA 3.23Å; E182-F207 WeakPolarHBondContact O-CA 3.46Å; E182-F207 WeakPolarHBondContact O-CB 3.15Å; E182-Y208 PolarHBondContact N-O 3.23Å; E182-Y208 PolarHBondContact O-N 3.25Å; E182-Y208 VanDerWaalsContact O-N 3.09Å
183H96.6Very high96Very high160 Ų16087.3 Ų87.374%0.74145%0.449SS*.  trans-76141.8-179.3-66.5-67.5000111.2K185H183-K185 PolarHBondContact O-N 2.82Å
184P97.9Very high96Very high49 Ų4987.6 Ų87.632%0.31846%0.455SS..  trans-65.2134.2-179.226.5-34.2000111.5T186 A204 F207 I212P184-T186 HydrophobicContact CB-CG2 4.03Å; P184-T186 HydrophobicContact CG-CG2 4.25Å; P184-T186 PolarHBondContact O-N 2.92Å; P184-A204 HydrophobicContact CB-CB 3.81Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.02Å; P184-F207 HydrophobicContact CB-CG 4.15Å; P184-F207 HydrophobicContact CG-CB 4.49Å; P184-I212 HydrophobicContact CB-CD1 4.11Å; P184-I212 HydrophobicContact CG-CD1 4.1Å
185K98.3Very high95.9Very high153 Ų15395 Ų9567%0.66549%0.494SS*.EExtended strand (participates in β ladder)trans-80.4110.7165.5-64.4169.3-170.6161.20107.7H183 L205H183-K185 PolarHBondContact O-N 2.82Å; K185-L205 PolarHBondContact N-O 3.45Å; K185-L205 PolarHBondContact O-N 3.45Å; K185-L205 VanDerWaalsContact O-N 3.11Å
186T98.4Very high95.9Very high92 Ų9298.3 Ų98.356%0.56451%0.511SS*.EExtended strand (participates in β ladder)trans-108.1142.1-173.356.60000112.8P184 W203 A204P184-T186 HydrophobicContact CB-CG2 4.03Å; P184-T186 HydrophobicContact CG-CG2 4.25Å; P184-T186 PolarHBondContact O-N 2.92Å; T186-W203 WeakPolarHBondContact CA-O 3.29Å; T186-W203 WeakPolarHBondContact CB-O 3.44Å; T186-A204 HydrophobicContact CG2-CB 4.22Å
187H98.1Very high96.1Very high88 Ų8896.9 Ų96.941%0.40750%0.504SS..EExtended strand (participates in β ladder)trans-156.6158.8170.564.7-77.7000110.5W203H187-W203 AromaticContact CD2-CD1 3.84Å; H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.44Å; H187-W203 AromaticContact CE1-CD1 3.84Å; H187-W203 AromaticContact CE1-CG 3.62Å; H187-W203 PolarHBondContact N-O 3.35Å; H187-W203 AromaticContact NE2-CD1 3.4Å; H187-W203 AromaticContact NE2-CG 3.66Å; H187-W203 PolarHBondContact O-N 2.65Å
188V98.5Very high96.3Very high83 Ų8395.4 Ų95.450%0.50350%0.5SS..EExtended strand (participates in β ladder)trans-111.4130.5176.7178.80000109.3L200 R201 W216V188-L200 HydrophobicContact CG1-CB 4.34Å; V188-L200 HydrophobicContact CG1-CD2 4.36Å; V188-R201 CarbonylContact C-O 3.53Å; V188-R201 VanDerWaalsContact CA-O 3.29Å; V188-R201 WeakPolarHBondContact CA-O 3.42Å; V188-W216 HydrophobicContact CG1-CH2 3.91Å; V188-W216 HydrophobicContact CG1-CZ2 4.23Å; V188-W216 HydrophobicContact CG2-CH2 4.09Å; V188-W216 HydrophobicContact CG2-CZ2 4.43Å
189T98.3Very high96.5Very high34 Ų3498 Ų9821%0.20952%0.516CS..EExtended strand (participates in β ladder)trans-107.2146.8170.763.40000110.5H191 L200 R201 W203T189-H191 WeakPolarHBondContact CB-NE2 3.39Å; T189-H191 PolarHBondContact OG1-NE2 2.88Å; T189-L200 WeakPolarHBondContact O-CA 3.33Å; T189-R201 PolarHBondContact N-O 3.01Å; T189-R201 PolarHBondContact O-N 2.62Å; T189-W203 PolarHBondContact OG1-NE1 3.07Å
190H97.9Very high96.8Very high116 Ų11697.1 Ų97.154%0.53751%0.514SS..EExtended strand (participates in β ladder)trans-115.1126.5179.2170.7-90.9000109.5A198 L200H190-A198 WeakPolarHBondContact NE2-CB 3.29Å; H190-L200 HydrophobicContact CB-CD2 4.1Å
191H96.9Very high97.1Very high74 Ų7494.8 Ų94.834%0.34351%0.505SS..EExtended strand (participates in β ladder)trans-127.3105.8-178.6-58.4-76.1000109.5T189 V193 A198 T199 R201T189-H191 WeakPolarHBondContact CB-NE2 3.39Å; T189-H191 PolarHBondContact OG1-NE2 2.88Å; H191-V193 PolarHBondContact O-N 3.27Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.14Å; H191-T199 PolarHBondContact N-O 2.96Å; H191-T199 PolarHBondContact O-N 2.83Å; H191-R201 PolarHBondContact CD2-NH1 2.84Å; H191-R201 PolarHBondContact NE2-NH1 3.09Å
192P96.8Very high97.2Very high102 Ų10294.1 Ų94.166%0.66250%0.496SS*.EExtended strand (participates in β ladder)trans-58132.6172.6-2030.7000110.6
193V96.4Very high97.4Very high93 Ų9394.2 Ų94.256%0.56449%0.494SS*.  trans-108.1-41.3176.1-179.40000110.1H191 E197 T199H191-V193 PolarHBondContact O-N 3.27Å; V193-E197 HydrophobicContact CB-CB 4.49Å; V193-E197 PolarHBondContact N-O 2.87Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.41Å
194S96.4Very high97.4Very high58 Ų5887.2 Ų87.241%0.40646%0.463SS..SBendtrans-149.6-177.5175.572.40000110.4H196 E197S194-H196 PolarHBondContact O-N 3.43Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 3.11Å; S194-E197 PolarHBondContact N-O 3.38Å; S194-E197 VanDerWaalsContact O-O 3.12Å; S194-E197 PolarHBondContact OG-N 2.89Å
195D94.9Very high97.5Very high160 Ų16088.1 Ų88.186%0.85647%0.465SS*.SBendtrans-64.5-13.3174.1-65.3-21.6000113.5
196H95.1Very high97.4Very high171 Ų17181.6 Ų81.679%0.79244%0.441SS*.SBendtrans-118.7-11.6-175.3-53.6-44.2000113.4S194S194-H196 PolarHBondContact O-N 3.43Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 3.11Å
197E96.3Very high97.4Very high132 Ų13277.8 Ų77.862%0.61742%0.417SS*.  trans-140.1141.3-170.7-65.3-178.6157.100112.1V193 S194V193-E197 HydrophobicContact CB-CB 4.49Å; V193-E197 PolarHBondContact N-O 2.87Å; S194-E197 PolarHBondContact N-O 3.38Å; S194-E197 VanDerWaalsContact O-O 3.12Å; S194-E197 PolarHBondContact OG-N 2.89Å
198A97.1Very high97.4Very high47 Ų4774.5 Ų74.539%0.38840%0.401SS..EExtended strand (participates in β ladder)trans-138.8147.1170.400000110.1H190 H191H190-A198 WeakPolarHBondContact NE2-CB 3.29Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.14Å
199T97.8Very high97.3Very high59 Ų5973.3 Ų73.336%0.36240%0.395SS..EExtended strand (participates in β ladder)trans-89.4124.3171.6-54.20000109.6H191 V193H191-T199 PolarHBondContact N-O 2.96Å; H191-T199 PolarHBondContact O-N 2.83Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.41Å
200L98.3Very high97.3Very high89 Ų8972.5 Ų72.547%0.46639%0.392SS..EExtended strand (participates in β ladder)trans-93.3127.6163.4-61.2179.9000108.7V188 T189 H190 W216V188-L200 HydrophobicContact CG1-CB 4.34Å; V188-L200 HydrophobicContact CG1-CD2 4.36Å; T189-L200 WeakPolarHBondContact O-CA 3.33Å; H190-L200 HydrophobicContact CB-CD2 4.1Å; L200-W216 HydrophobicContact CB-CH2 3.77Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CD1-CH2 4.06Å; L200-W216 HydrophobicContact CD1-CZ3 4.16Å
201R98.4Very high97.2Very high99 Ų9974.7 Ų74.737%0.37440%0.402SS..EExtended strand (participates in β ladder)trans-119.3116.3176.5-174.9179.4-64.9120.90.9109.6V188 T189 H191 W203V188-R201 CarbonylContact C-O 3.53Å; V188-R201 VanDerWaalsContact CA-O 3.29Å; V188-R201 WeakPolarHBondContact CA-O 3.42Å; T189-R201 PolarHBondContact N-O 3.01Å; T189-R201 PolarHBondContact O-N 2.62Å; H191-R201 PolarHBondContact CD2-NH1 2.84Å; H191-R201 PolarHBondContact NE2-NH1 3.09Å; R201-W203 HydrophobicContact CG-CZ2 4.39Å
202C98.2Very high97.3Very high47 Ų4773.3 Ų73.332%0.31840%0.397SS..EExtended strand (participates in β ladder)trans-84.3127.1170-173.30000108.6W216C202-W216 HydrophobicContact CB-CZ2 3.79Å
203W98.2Very high97.3Very high73 Ų7373.8 Ų73.828%0.27740%0.398SS..EExtended strand (participates in β ladder)trans-106.3141.1174.7-67.389.4000109.6T186 H187 T189 R201 L205T186-W203 WeakPolarHBondContact CA-O 3.29Å; T186-W203 WeakPolarHBondContact CB-O 3.44Å; H187-W203 AromaticContact CD2-CD1 3.84Å; H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.44Å; H187-W203 AromaticContact CE1-CD1 3.84Å; H187-W203 AromaticContact CE1-CG 3.62Å; H187-W203 PolarHBondContact N-O 3.35Å; H187-W203 AromaticContact NE2-CD1 3.4Å; H187-W203 AromaticContact NE2-CG 3.66Å; H187-W203 PolarHBondContact O-N 2.65Å; T189-W203 PolarHBondContact OG1-NE1 3.07Å; R201-W203 HydrophobicContact CG-CZ2 4.39Å; W203-L205 HydrophobicContact CB-CG 4.49Å; W203-L205 HydrophobicContact CE3-CD2 4.06Å
204A98.4Very high97.3Very high12 Ų1272 Ų7210%0.09939%0.385CS..EExtended strand (participates in β ladder)trans-127.5124.8162.700000106.7P184 T186 F207 I212 L214P184-A204 HydrophobicContact CB-CB 3.81Å; T186-A204 HydrophobicContact CG2-CB 4.22Å; A204-F207 HydrophobicContact CB-CD1 4.28Å; A204-F207 HydrophobicContact CB-CE1 4.08Å; A204-I212 HydrophobicContact CB-CD1 3.58Å; A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.23Å
205L98.3Very high97.4Very high69 Ų6973.4 Ų73.436%0.36139%0.391SS..EExtended strand (participates in β ladder)trans-136.2144.9-173.2-60.8173000110.5K185 W203K185-L205 PolarHBondContact N-O 3.45Å; K185-L205 PolarHBondContact O-N 3.45Å; K185-L205 VanDerWaalsContact O-N 3.11Å; W203-L205 HydrophobicContact CB-CG 4.49Å; W203-L205 HydrophobicContact CE3-CD2 4.06Å
206G97.5Very high97.5Very high16 Ų1669.6 Ų69.617%0.16537%0.365CS..SBendtrans71.338.2169.100000112.5F240G206-F240 PolarHBondContact N-O 2.82Å
207F98Very high97.7Very high11 Ų1166.9 Ų66.95%0.04835%0.353CS..  trans-108156.2178.360.9-81.2000112.1E182 P184 A204 P209 I212 T232 T239 F240E182-F207 VanDerWaalsContact O-CA 3.23Å; E182-F207 WeakPolarHBondContact O-CA 3.46Å; E182-F207 WeakPolarHBondContact O-CB 3.15Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.02Å; P184-F207 HydrophobicContact CB-CG 4.15Å; P184-F207 HydrophobicContact CG-CB 4.49Å; A204-F207 HydrophobicContact CB-CD1 4.28Å; A204-F207 HydrophobicContact CB-CE1 4.08Å; F207-P209 WeakPolarHBondContact CD2-O 3.33Å; F207-I212 HydrophobicContact CD1-CD1 4.25Å; F207-I212 HydrophobicContact CD2-CB 4.28Å; F207-I212 HydrophobicContact CD2-CD1 4.17Å; F207-I212 HydrophobicContact CE1-CD1 4.13Å; F207-I212 HydrophobicContact CE2-CB 3.71Å; F207-I212 HydrophobicContact CE2-CD1 4.03Å; F207-I212 HydrophobicContact CE2-CG1 4.47Å; F207-I212 HydrophobicContact CE2-CG2 3.6Å; F207-I212 HydrophobicContact CG-CD1 4.29Å; F207-I212 HydrophobicContact CZ-CB 4.15Å; F207-I212 HydrophobicContact CZ-CD1 4.01Å; F207-I212 HydrophobicContact CZ-CG2 3.63Å; F207-T232 HydrophobicContact CE2-CG2 4.19Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; F207-T239 WeakPolarHBondContact O-CA 3.45Å; F207-F240 HydrophobicContact CD1-CB 4.47Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.28Å; F207-F240 HydrophobicContact CD2-CB 4.25Å; F207-F240 HydrophobicContact CE1-CB 3.99Å; F207-F240 WeakPolarHBondContact CE1-O 3.23Å; F207-F240 HydrophobicContact CE2-CB 3.75Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 3.19Å; F207-F240 PolarHBondContact O-N 3.34Å
208Y97.4Very high97.7Very high20 Ų2068.5 Ų68.58%0.07835%0.353CS..BIsolated β-bridgetrans-152.8137.6174.6179.9-87.6000108.9D29 T30 R180 A181 E182 G238 F240D29-Y208 HydrophobicContact CB-CE2 3.78Å; T30-Y208 PolarHBondContact OG1-OH 2.95Å; R180-Y208 WeakPolarHBondContact O-CD1 3.43Å; A181-Y208 CarbonylContact C-O 3.56Å; A181-Y208 WeakPolarHBondContact CA-O 3.42Å; E182-Y208 PolarHBondContact N-O 3.23Å; E182-Y208 PolarHBondContact O-N 3.25Å; E182-Y208 VanDerWaalsContact O-N 3.09Å; Y208-G238 WeakPolarHBondContact CD2-O 3.46Å; Y208-F240 HydrophobicContact CD2-CE2 4.24Å
209P97.1Very high97.7Very high57 Ų5773.7 Ų73.737%0.3737%0.374SS..SBendcis-69.1-179.7-2.330-36.6000113.8D29 F207 E211D29-P209 WeakPolarHBondContact OD2-CA 3.21Å; D29-P209 WeakPolarHBondContact OD2-CB 3.38Å; F207-P209 WeakPolarHBondContact CD2-O 3.33Å; P209-E211 VanDerWaalsContact C-N 3.26Å; P209-E211 PolarHBondContact O-N 3.36Å
210A97.3Very high97.6Very high18 Ų1873.6 Ų73.615%0.14939%0.385CS..SBendtrans-67-23.1-175.900000114.4D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.22Å; D29-A210 PolarHBondContact OD2-N 3.13Å; A210-I212 PolarHBondContact O-N 3Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; A210-F240 VanDerWaalsContact CA-CD2 3.47Å; A210-F240 HydrophobicContact CB-CD1 3.86Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.59Å; A210-F240 HydrophobicContact CB-CE2 3.45Å; A210-F240 VanDerWaalsContact CB-CE2 3.45Å; A210-F240 HydrophobicContact CB-CG 3.93Å; A210-F240 HydrophobicContact CB-CZ 3.4Å
211E97.2Very high97.5Very high161 Ų16176.1 Ų76.175%0.75239%0.394SS*.  trans-66.1118-177.8-173.663.8-151.800110.3P209P209-E211 VanDerWaalsContact C-N 3.26Å; P209-E211 PolarHBondContact O-N 3.36Å
212I97.6Very high97.5Very high46 Ų4675.9 Ų75.924%0.23640%0.4CS..  trans-149.5151177.1-166.6167.7000109.6P184 A204 F207 A210 L214P184-I212 HydrophobicContact CB-CD1 4.11Å; P184-I212 HydrophobicContact CG-CD1 4.1Å; A204-I212 HydrophobicContact CB-CD1 3.58Å; F207-I212 HydrophobicContact CD1-CD1 4.25Å; F207-I212 HydrophobicContact CD2-CB 4.28Å; F207-I212 HydrophobicContact CD2-CD1 4.17Å; F207-I212 HydrophobicContact CE1-CD1 4.13Å; F207-I212 HydrophobicContact CE2-CB 3.71Å; F207-I212 HydrophobicContact CE2-CD1 4.03Å; F207-I212 HydrophobicContact CE2-CG1 4.47Å; F207-I212 HydrophobicContact CE2-CG2 3.6Å; F207-I212 HydrophobicContact CG-CD1 4.29Å; F207-I212 HydrophobicContact CZ-CB 4.15Å; F207-I212 HydrophobicContact CZ-CD1 4.01Å; F207-I212 HydrophobicContact CZ-CG2 3.63Å; A210-I212 PolarHBondContact O-N 3Å; I212-L214 HydrophobicContact CD1-CD2 4.43Å; I212-L214 HydrophobicContact CD1-CG 4.44Å; I212-L214 HydrophobicContact CG1-CG 4.49Å
213T97.1Very high97.4Very high112 Ų11275.7 Ų75.769%0.68740%0.395SS*.  trans-121.9123.7170.6-51.90000109.1T215T213-T215 HydrophobicContact CG2-CG2 4.14Å
214L97.1Very high97.3Very high56 Ų5677.3 Ų77.329%0.29341%0.413SS..  trans-119.3122.7173.7-69.3175.3000108.9A204 I212 L229A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.23Å; I212-L214 HydrophobicContact CD1-CD2 4.43Å; I212-L214 HydrophobicContact CD1-CG 4.44Å; I212-L214 HydrophobicContact CG1-CG 4.49Å; L214-L229 HydrophobicContact CB-CD1 4.25Å
215T97.4Very high97.2Very high86 Ų8685.9 Ų85.953%0.52845%0.451SS..  trans-129.6148.4178.654.40000110.5T213T213-T215 HydrophobicContact CG2-CG2 4.14Å
216W98Very high97Very high81 Ų8188.9 Ų88.931%0.30747%0.467SS..  trans-105.4137.3166.3-82.8103.3000109.3V188 L200 C202 Q223V188-W216 HydrophobicContact CG1-CH2 3.91Å; V188-W216 HydrophobicContact CG1-CZ2 4.23Å; V188-W216 HydrophobicContact CG2-CH2 4.09Å; V188-W216 HydrophobicContact CG2-CZ2 4.43Å; L200-W216 HydrophobicContact CB-CH2 3.77Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CD1-CH2 4.06Å; L200-W216 HydrophobicContact CD1-CZ3 4.16Å; C202-W216 HydrophobicContact CB-CZ2 3.79Å; W216-Q223 HydrophobicContact CB-CB 4.38Å; W216-Q223 PolarHBondContact O-N 3.12Å
217Q98.1Very high96.9Very high113 Ų11390 Ų9053%0.52847%0.471SS..EExtended strand (participates in β ladder)trans-120.7141.6172.4-71.3-178.8-7.300110E221 D222Q217-E221 CarbonylContact C-O 3.6Å; Q217-E221 VanDerWaalsContact CA-O 3.26Å; Q217-E221 WeakPolarHBondContact CA-O 3.27Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.35Å; Q217-D222 PolarHBondContact NE2-OD1 3.2Å
218R97.6Very high96.8Very high167 Ų16797.9 Ų97.963%0.6351%0.508SS*.EExtended strand (participates in β ladder)trans-120121.4169.7-178.9179.6177.8167.12.1107.6G220 E221 Q223R218-G220 PolarHBondContact O-N 3.08Å; R218-E221 PolarHBondContact N-O 3.15Å; R218-E221 PolarHBondContact O-N 3.42Å; R218-Q223 HydrophobicContact CB-CG 3.91Å
219D97.1Very high96.8Very high156 Ų156102.5 Ų102.583%0.83453%0.533SS*.THydrogen-bonded Turntrans54.128.4-177.9-54.2-44.1000113.9
220G95.3Very high96.7Very high56 Ų56104.8 Ų104.858%0.57755%0.546SS*.THydrogen-bonded Turntrans88.2-0.6-177.700000115.2R218R218-G220 PolarHBondContact O-N 3.08Å
221E97.1Very high96.7Very high142 Ų142112.6 Ų112.666%0.66458%0.579SS**EExtended strand (participates in β ladder)trans-101.3130.9178.4-61.6-171.8169.500111.8Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.6Å; Q217-E221 VanDerWaalsContact CA-O 3.26Å; Q217-E221 WeakPolarHBondContact CA-O 3.27Å; R218-E221 PolarHBondContact N-O 3.15Å; R218-E221 PolarHBondContact O-N 3.42Å; E221-Q223 PolarHBondContact O-NE2 3.08Å
222D97.2Very high96.8Very high94 Ų94108.2 Ų108.250%0.50356%0.564SS.*EExtended strand (participates in β ladder)trans-63.5131.7179-71.3-22.4000112Q217 T224Q217-D222 WeakPolarHBondContact CG-OD1 3.35Å; Q217-D222 PolarHBondContact NE2-OD1 3.2Å; D222-T224 PolarHBondContact O-N 3.4Å
223Q97.3Very high96.8Very high44 Ų44113 Ų11321%0.20658%0.579CS.*  trans-99.939.9-177.2-57.3-61.1-7200112.1W216 R218 E221 Q225 D226 T227W216-Q223 HydrophobicContact CB-CB 4.38Å; W216-Q223 PolarHBondContact O-N 3.12Å; R218-Q223 HydrophobicContact CB-CG 3.91Å; E221-Q223 PolarHBondContact O-NE2 3.08Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.09Å; Q223-D226 CarbonylContact O-C 3.6Å; Q223-D226 PolarHBondContact O-N 3.34Å; Q223-D226 VanDerWaalsContact O-N 3.1Å; Q223-T227 VanDerWaalsContact O-CB 3.3Å; Q223-T227 WeakPolarHBondContact O-CB 3.45Å; Q223-T227 PolarHBondContact O-N 3.02Å; Q223-T227 PolarHBondContact O-OG1 3.21Å
224T95.4Very high96.8Very high107 Ų107112.5 Ų112.566%0.65658%0.577SS**THydrogen-bonded Turntrans-59.6-35.9-170.3-52.20000113.6D222D222-T224 PolarHBondContact O-N 3.4Å
225Q95.7Very high96.8Very high192 Ų192112.9 Ų112.990%0.89759%0.588SS**THydrogen-bonded Turntrans-75.1-26.5179.1-66.4-172.4-9.800113.1Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.09Å
226D94.4Very high96.7Very high131 Ų131112.4 Ų112.470%0.70160%0.601SS**THydrogen-bonded Turntrans-101.3-3.2-176.8-56.9-64000112.6Q223Q223-D226 CarbonylContact O-C 3.6Å; Q223-D226 PolarHBondContact O-N 3.34Å; Q223-D226 VanDerWaalsContact O-N 3.1Å
227T96.2Very high96.5Very high39 Ų39114.3 Ų114.324%0.23962%0.617CS.*  trans-91.2120.7179.7-63.80000110.6Q223 L229Q223-T227 VanDerWaalsContact O-CB 3.3Å; Q223-T227 WeakPolarHBondContact O-CB 3.45Å; Q223-T227 PolarHBondContact O-N 3.02Å; Q223-T227 PolarHBondContact O-OG1 3.21Å; T227-L229 PolarHBondContact O-N 3.31Å
228Q96.3Very high96.3Very high177 Ų177111.4 Ų111.483%0.82762%0.617SS**  trans-80104.7164.7-172.8-178.315.600109.8
229L96Very high96.2Very high118 Ų118104.1 Ų104.162%0.61859%0.591SS**PPolyproline II helixtrans-103.1130.9174-172.264.2000110.2L214 T227L214-L229 HydrophobicContact CB-CD1 4.25Å; T227-L229 PolarHBondContact O-N 3.31Å
230V96.3Very high96.3Very high104 Ų10498.6 Ų98.663%0.6356%0.56SS**PPolyproline II helixtrans-92152.3173.7-62.30000110
231E97Very high96.3Very high182 Ų182100.8 Ų100.885%0.8556%0.559SS**PPolyproline II helixtrans-59.4140.6169.7-68-178.517700110.4R233E231-R233 PolarHBondContact O-N 2.88Å
232T98.1Very high96.3Very high69 Ų6998.6 Ų98.642%0.42355%0.554SS.*PPolyproline II helixtrans-56.9133.1169.2-57.30000109.2F207 A210 F240F207-T232 HydrophobicContact CE2-CG2 4.19Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; T232-F240 HydrophobicContact CG2-CB 3.7Å; T232-F240 HydrophobicContact CG2-CD1 3.67Å; T232-F240 HydrophobicContact CG2-CG 3.91Å
233R97.8Very high96.2Very high147 Ų14798.8 Ų98.856%0.55556%0.557SS**  trans-132.8143.7-171.363.7-174.2-179.5-179.60.2110.7E231 F240E231-R233 PolarHBondContact O-N 2.88Å; R233-F240 WeakPolarHBondContact O-CA 3.39Å
234P97.6Very high96.2Very high101 Ų101102.1 Ų102.166%0.65658%0.577SS**  trans-73.4140-179.529.6-34.7000111.7F240P234-F240 HydrophobicContact CB-CE1 4.44Å
235A97.3Very high96.2Very high64 Ų64101.8 Ų101.853%0.52957%0.572SS.*  trans-82.1-19.6173.500000113.1T239A235-T239 PolarHBondContact N-O 2.81Å
236G95.3Very high96.2Very high76 Ų7695.7 Ų95.778%0.78455%0.551SS**SBendtrans94.7-2.517900000115.2
237D94.1Very high96.4Very high122 Ų12293.2 Ų93.265%0.65254%0.54SS*.SBendtrans-107.810.6176.262.22.9000113.3T239D237-T239 WeakPolarHBondContact OD1-CB 3.41Å; D237-T239 PolarHBondContact OD1-N 3.33Å; D237-T239 PolarHBondContact OD1-OG1 3.41Å
238G92.6Very high96.4Very high52 Ų5297.4 Ų97.454%0.53656%0.563SS.*SBendtrans96.9-8.5-174.700000114Y208Y208-G238 WeakPolarHBondContact CD2-O 3.46Å
239T97Very high96.4Very high13 Ų1390.8 Ų90.88%0.0854%0.541CS..  trans-102.2172.6175.171.20000112.8F207 A235 D237F207-T239 WeakPolarHBondContact O-CA 3.45Å; A235-T239 PolarHBondContact N-O 2.81Å; D237-T239 WeakPolarHBondContact OD1-CB 3.41Å; D237-T239 PolarHBondContact OD1-N 3.33Å; D237-T239 PolarHBondContact OD1-OG1 3.41Å
240F97.9Very high96.4Very high41 Ų4188.3 Ų88.318%0.1853%0.534CS..  trans-114.50176.4-61.6-90.5000112.4D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.84Å; D29-F240 HydrophobicContact CB-CZ 3.82Å; G206-F240 PolarHBondContact N-O 2.82Å; F207-F240 HydrophobicContact CD1-CB 4.47Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.28Å; F207-F240 HydrophobicContact CD2-CB 4.25Å; F207-F240 HydrophobicContact CE1-CB 3.99Å; F207-F240 WeakPolarHBondContact CE1-O 3.23Å; F207-F240 HydrophobicContact CE2-CB 3.75Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 3.19Å; F207-F240 PolarHBondContact O-N 3.34Å; Y208-F240 HydrophobicContact CD2-CE2 4.24Å; A210-F240 VanDerWaalsContact CA-CD2 3.47Å; A210-F240 HydrophobicContact CB-CD1 3.86Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.59Å; A210-F240 HydrophobicContact CB-CE2 3.45Å; A210-F240 VanDerWaalsContact CB-CE2 3.45Å; A210-F240 HydrophobicContact CB-CG 3.93Å; A210-F240 HydrophobicContact CB-CZ 3.4Å; T232-F240 HydrophobicContact CG2-CB 3.7Å; T232-F240 HydrophobicContact CG2-CD1 3.67Å; T232-F240 HydrophobicContact CG2-CG 3.91Å; R233-F240 WeakPolarHBondContact O-CA 3.39Å; P234-F240 HydrophobicContact CB-CE1 4.44Å

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