A0A060VCX6_HUMAN Loading...

MHC class I antigen

AlphaFold DB (F1AQN6), UniProt , Accession A0A060VCX6, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.8Very high98.2Very high94 Ų9438.4 Ų38.466%0.65721%0.206SC*.  0147.30-54.40000107.8L102S1-L102 WeakPolarHBondContact CA-O 3.46Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.33Å
2H97.8Very high98.2Very high49 Ų4936.4 Ų36.423%0.22720%0.198CC..EExtended strand (participates in β ladder)trans-139.1159-178.5-67.3-77000110D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.67Å; H2-D28 IonicContact CG-OD2 2.73Å; H2-D28 IonicContact ND1-OD1 3.36Å; H2-D28 IonicContact ND1-OD2 3.67Å; H2-D28 PolarHBondContact ND1-OD2 3.35Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.29Å; H2-L102 PolarHBondContact N-O 2.81Å; H2-L102 VanDerWaalsContact N-O 3.12Å; H2-L102 PolarHBondContact O-N 3.13Å; H2-L167 HydrophobicContact CB-CD1 4.41Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å
3S98.5Very high98Very high27 Ų2738.8 Ų38.819%0.18920%0.202CC..EExtended strand (participates in β ladder)trans-134.6151.5179.264.50000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; S3-D28 PolarHBondContact N-OD1 3.3Å; S3-D28 PolarHBondContact O-N 2.78Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; S3-D101 WeakPolarHBondContact CB-OD1 3.21Å
4M98.8Very high97.6Very high1 Ų140.1 Ų40.11%0.00521%0.214CC..EExtended strand (participates in β ladder)trans-125.3128.6167.7-173.5169.263.400108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.35Å; M4-Y6 HydrophobicContact CG-CE2 4.23Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.34Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; M4-F32 HydrophobicContact CG-CE1 4.44Å; M4-F32 HydrophobicContact SD-CZ 4.39Å; M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.35Å; M4-C100 PolarHBondContact N-O 2.84Å; M4-C100 PolarHBondContact O-N 3.21Å; M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.43Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.94Å; M4-L167 HydrophobicContact CB-CG 4.22Å; M4-L167 HydrophobicContact CE-CB 4.33Å; M4-L167 HydrophobicContact SD-CB 4.35Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.61Å
5R98.8Very high97.2Very high37 Ų3743.4 Ų43.414%0.1426%0.262CS..EExtended strand (participates in β ladder)trans-135134.8-175.6-60.2-64.6178.31452.4111.3F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.34Å; R5-F7 HydrophobicContact CB-CE2 3.53Å; R5-F7 HydrophobicContact CB-CZ 3.9Å; R5-F7 HydrophobicContact CG-CE2 4.5Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.28Å; R5-Y26 PolarHBondContact N-O 3.44Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-M97 PolarHBondContact NH1-SD 2.84Å; R5-D101 IonicContact CZ-OD1 2.64Å; R5-D101 IonicContact NE-OD1 3.52Å; R5-D101 VanDerWaalsContact NH2-CG 3.27Å; R5-D101 IonicContact NH2-OD1 3.74Å; R5-D101 PolarHBondContact NH2-OD1 2.65Å; R5-D101 IonicContact NH2-OD2 2.7Å; R5-D101 PolarHBondContact NH2-OD2 2.91Å; R5-H112 PolarHBondContact NH1-CD2 2.87Å; R5-H112 PolarHBondContact NH1-ND1 3.34Å; R5-H112 VanDerWaalsContact NH1-ND1 3.14Å; R5-H112 PolarHBondContact NH2-CD2 3.25Å; R5-H112 PolarHBondContact NH2-CE1 2.85Å; R5-H112 PolarHBondContact NH2-NE2 3.18Å
6Y98.9Very high97Very high12 Ų1253.6 Ų53.65%0.04729%0.294CS..EExtended strand (participates in β ladder)trans-111.3137.2167.1-72.2-93.9000109.5M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.35Å; M4-Y6 HydrophobicContact CG-CE2 4.23Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; Y6-Y8 HydrophobicContact CD1-CE1 4.49Å; Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 WeakPolarHBondContact CA-O 3.18Å; Y6-F32 HydrophobicContact CE1-CZ 4.26Å; Y6-F32 HydrophobicContact CE2-CZ 4.45Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-V33 HydrophobicContact CE1-CG2 4Å; Y6-M97 WeakPolarHBondContact O-CA 3.21Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 AromaticContact CD2-CE2 3.81Å; Y6-Y98 HydrophobicContact CD2-CE2 3.81Å; Y6-Y98 AromaticContact CD2-CZ 3.88Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.14Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 3.13Å; Y6-Y98 PolarHBondContact O-N 3.4Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å
7F98.9Very high96.7Very high82 Ų8253.9 Ų53.936%0.3631%0.312SS..EExtended strand (participates in β ladder)trans-122.3119.2177.1-58.2-95000109.1R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.34Å; R5-F7 HydrophobicContact CB-CE2 3.53Å; R5-F7 HydrophobicContact CB-CZ 3.9Å; R5-F7 HydrophobicContact CG-CE2 4.5Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; F7-A23 WeakPolarHBondContact O-CA 3.46Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 2.88Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.42Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; F7-R96 CarbonylContact C-O 3.53Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.93Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.04Å; F7-M97 HydrophobicContact CE1-CG 3.32Å; F7-M97 HydrophobicContact CG-CG 4.48Å; F7-M97 HydrophobicContact CZ-CG 3.94Å
8Y98.8Very high96.5Very high4 Ų456.3 Ų56.32%0.01632%0.32CS..EExtended strand (participates in β ladder)trans-106.3139.8175.7-63.5-9.2000109.5Y6 F21 I22 A23 M66 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.49Å; Y8-F21 HydrophobicContact CD1-CZ 4.12Å; Y8-F21 HydrophobicContact CD2-CE2 4.21Å; Y8-F21 AromaticContact CD2-CZ 3.91Å; Y8-F21 HydrophobicContact CD2-CZ 3.91Å; Y8-F21 HydrophobicContact CE1-CZ 4.5Å; Y8-F21 HydrophobicContact CE2-CZ 4.28Å; Y8-F21 HydrophobicContact CG-CE2 4.1Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; Y8-I22 CarbonylContact C-O 3.59Å; Y8-I22 WeakPolarHBondContact CA-O 3.42Å; Y8-A23 HydrophobicContact CD1-CB 3.41Å; Y8-A23 VanDerWaalsContact CD1-CB 3.41Å; Y8-A23 HydrophobicContact CE1-CB 3.48Å; Y8-A23 VanDerWaalsContact CE1-CB 3.48Å; Y8-A23 HydrophobicContact CG-CB 4.46Å; Y8-M66 HydrophobicContact CE1-CE 4.36Å; Y8-M66 HydrophobicContact CE1-SD 4.03Å; Y8-M66 WeakPolarHBondContact OH-CE 3.4Å; Y8-Y73 AromaticContact CD2-CE2 3.62Å; Y8-Y73 HydrophobicContact CD2-CE2 3.62Å; Y8-Y73 AromaticContact CD2-CZ 3.99Å; Y8-Y73 HydrophobicContact CE2-CE2 4.29Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.17Å; Y8-R96 PolarHBondContact N-O 3.17Å; Y8-R96 PolarHBondContact O-N 2.83Å; Y8-Y98 HydrophobicContact CD2-CE1 4.24Å; Y8-Y98 AromaticContact CE1-CE1 3.96Å; Y8-Y98 HydrophobicContact CE1-CE1 3.96Å; Y8-Y98 AromaticContact CE2-CE1 3.68Å; Y8-Y98 HydrophobicContact CE2-CE1 3.68Å; Y8-Y98 AromaticContact CZ-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å
9T98.9Very high96.6Very high44 Ų4454.8 Ų54.827%0.2731%0.313SS..EExtended strand (participates in β ladder)trans-135119.9172-59.40000108.6F21 I22 I93 Q95T9-F21 WeakPolarHBondContact O-CA 3.45Å; T9-I22 PolarHBondContact N-O 3.39Å; T9-I22 PolarHBondContact O-N 3.06Å; T9-I93 HydrophobicContact CG2-CG2 3.94Å; T9-Q95 HydrophobicContact CG2-CG 4.27Å
10A98.8Very high96.6Very high2 Ų255.9 Ų55.92%0.01731%0.312CS..EExtended strand (participates in β ladder)trans-114.2118173.900000109.2R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.57Å; A10-R20 WeakPolarHBondContact CA-O 3.35Å; A10-F21 HydrophobicContact CB-CD2 4.14Å; A10-Y73 HydrophobicContact CB-CD1 4.1Å; A10-Y73 HydrophobicContact CB-CG 4.04Å; A10-L77 HydrophobicContact CB-CD1 4.08Å; A10-I93 WeakPolarHBondContact O-CA 3.07Å; A10-I94 PolarHBondContact N-O 2.71Å; A10-I94 PolarHBondContact O-N 2.67Å
11M98.5Very high96.8Very high70 Ų7053.4 Ų53.435%0.34530%0.298SS..EExtended strand (participates in β ladder)trans-119.4114.3-175.2-179.5174.465.500110.2P19 R20 I93M11-P19 CarbonylContact O-C 3.48Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.24Å; M11-R20 PolarHBondContact N-O 3.36Å; M11-R20 PolarHBondContact O-N 2.99Å; M11-I93 HydrophobicContact CB-CG1 4.22Å; M11-I93 HydrophobicContact CG-CD1 4.44Å; M11-I93 HydrophobicContact CG-CG1 3.92Å; M11-I93 HydrophobicContact SD-CD1 4.38Å; M11-I93 HydrophobicContact SD-CG1 4.5Å
12S97.8Very high97Very high15 Ų1550.8 Ų50.811%0.10528%0.276CS..  trans-71.2144.717257.10000111S91 H92S12-S91 PolarHBondContact O-OG 2.8Å; S12-H92 PolarHBondContact N-O 2.85Å; S12-H92 WeakPolarHBondContact OG-CA 3.38Å; S12-H92 PolarHBondContact OG-N 2.83Å; S12-H92 PolarHBondContact OG-O 2.79Å
13R95.8Very high97Very high67 Ų6748.6 Ų48.625%0.25327%0.266SS..  trans-140.972.7-177.151.4172.5177-160.1-10.2110.8G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.2Å; R13-R16 HydrophobicContact CB-CB 4.15Å; R13-R16 WeakPolarHBondContact CD-O 3.23Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 2.73Å; R13-R16 PolarHBondContact O-N 3.42Å; R13-E18 VanDerWaalsContact CZ-O 3.29Å; R13-E18 PolarHBondContact NE-O 2.95Å; R13-E18 PolarHBondContact NH2-O 3.33Å; R13-D38 IonicContact CZ-OD1 3.8Å; R13-D38 IonicContact CZ-OD2 2.71Å; R13-D38 IonicContact NH1-OD1 3.66Å; R13-D38 PolarHBondContact NH1-OD1 2.77Å; R13-D38 IonicContact NH1-OD2 3.1Å; R13-D38 PolarHBondContact NH1-OD2 3.29Å; R13-D38 IonicContact NH2-OD1 3.6Å; R13-D38 PolarHBondContact NH2-OD1 3.04Å; R13-D38 IonicContact NH2-OD2 2.77Å
14P92.4Very high97.1Very high57 Ų5748.4 Ų48.437%0.3726%0.264SS..THydrogen-bonded Turntrans-49.6134-176.9-26.834.9000112.3R16 E88 G90P14-R16 PolarHBondContact O-N 2.77Å; P14-E88 WeakPolarHBondContact CB-O 3.39Å; P14-E88 WeakPolarHBondContact CG-O 3.47Å; P14-G90 WeakPolarHBondContact CG-O 3.44Å
15G92.3Very high97.1Very high90 Ų9048.3 Ų48.393%0.92826%0.264SS*.THydrogen-bonded Turntrans74.40.7-176.800000115.8R13R13-G15 PolarHBondContact O-N 3.2Å
16R92.9Very high97.1Very high207 Ų20749.8 Ų49.878%0.78127%0.269SS*.SBendtrans-123.925179.3-58.2-174.2-178.7-179.31.1113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.15Å; R13-R16 WeakPolarHBondContact CD-O 3.23Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 2.73Å; R13-R16 PolarHBondContact O-N 3.42Å; P14-R16 PolarHBondContact O-N 2.77Å
17G91.7Very high97.1Very high58 Ų5849.2 Ų49.260%0.59827%0.267SS*.SBendtrans90.9-160.1178.700000113.7
18E94.3Very high97Very high97 Ų9747.1 Ų47.145%0.45326%0.26SS..SBendtrans-69.2154.7-176.2-65.4-56.1159.300113R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.29Å; R13-E18 PolarHBondContact NE-O 2.95Å; R13-E18 PolarHBondContact NH2-O 3.33Å; E18-R20 PolarHBondContact O-N 2.93Å; E18-R74 IonicContact OE1-CZ 3.77Å; E18-R74 VanDerWaalsContact OE1-CZ 3.31Å; E18-R74 IonicContact OE1-NE 2.69Å; E18-R74 IonicContact OE1-NH2 3.76Å; E18-R74 PolarHBondContact OE1-NH2 2.85Å; E18-R74 WeakPolarHBondContact OE2-CD 3.34Å; E18-R74 IonicContact OE2-CZ 3.94Å; E18-R74 IonicContact OE2-NE 2.79Å; E18-R74 PolarHBondContact OE2-NE 2.85Å; E18-R74 IonicContact OE2-NH1 2.62Å; E18-R74 IonicContact OE2-NH2 2.94Å; E18-R74 PolarHBondContact OE2-NH2 3.06Å
19P97.2Very high96.9Very high29 Ų2954.6 Ų54.619%0.18830%0.3CS..PPolyproline II helixtrans-52.3135.8174.1-2635000112.1M11 R74 L77M11-P19 CarbonylContact O-C 3.48Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.24Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.73Å
20R98.4Very high96.8Very high76 Ų7655.1 Ų55.129%0.28730%0.303SS..EExtended strand (participates in β ladder)trans-77.6131.6172.8-175.2-179.3-173.4176.5-1.3108.9A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.57Å; A10-R20 WeakPolarHBondContact CA-O 3.35Å; M11-R20 PolarHBondContact N-O 3.36Å; M11-R20 PolarHBondContact O-N 2.99Å; E18-R20 PolarHBondContact O-N 2.93Å; R20-I22 HydrophobicContact CG-CG1 4.37Å; R20-D36 IonicContact CZ-OD1 2.85Å; R20-D36 IonicContact CZ-OD2 3.51Å; R20-D36 IonicContact NE-OD1 3.55Å; R20-D36 PolarHBondContact NE-OD1 3.39Å; R20-D36 IonicContact NE-OD2 3.85Å; R20-D36 IonicContact NH2-OD1 2.75Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 2.7Å; R20-D36 PolarHBondContact NH2-OD2 3.15Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.47Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.52Å
21F98.8Very high96.8Very high4 Ų457.6 Ų57.62%0.01831%0.314CS..EExtended strand (participates in β ladder)trans-115.4123.4175-179.2-99.1000110Y8 T9 A10 A23 F35 S37 M66 A70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.12Å; Y8-F21 HydrophobicContact CD2-CE2 4.21Å; Y8-F21 AromaticContact CD2-CZ 3.91Å; Y8-F21 HydrophobicContact CD2-CZ 3.91Å; Y8-F21 HydrophobicContact CE1-CZ 4.5Å; Y8-F21 HydrophobicContact CE2-CZ 4.28Å; Y8-F21 HydrophobicContact CG-CE2 4.1Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; A10-F21 HydrophobicContact CB-CD2 4.14Å; F21-A23 HydrophobicContact CE1-CB 3.9Å; F21-A23 HydrophobicContact CZ-CB 4.17Å; F21-F35 AromaticContact CD1-CD1 3.85Å; F21-F35 HydrophobicContact CD1-CD1 3.85Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; F21-S37 PolarHBondContact N-OG 3.09Å; F21-S37 PolarHBondContact O-N 3.27Å; F21-S37 PolarHBondContact O-OG 3.49Å; F21-M66 HydrophobicContact CE1-SD 4.38Å; F21-A70 HydrophobicContact CB-CB 3.73Å; F21-A70 HydrophobicContact CD1-CB 3.76Å; F21-A70 HydrophobicContact CD2-CB 4.48Å; F21-A70 HydrophobicContact CG-CB 3.74Å; F21-Y73 HydrophobicContact CD2-CD2 4.12Å; F21-Y73 HydrophobicContact CD2-CG 4.32Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 HydrophobicContact CE2-CG 4.03Å; F21-Y73 HydrophobicContact CZ-CD2 4.29Å
22I98.8Very high96.8Very high38 Ų3854.2 Ų54.220%0.19530%0.298CS..EExtended strand (participates in β ladder)trans-119.7135.1173.5-64.8161.7000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.59Å; Y8-I22 WeakPolarHBondContact CA-O 3.42Å; T9-I22 PolarHBondContact N-O 3.39Å; T9-I22 PolarHBondContact O-N 3.06Å; R20-I22 HydrophobicContact CG-CG1 4.37Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å
23A98.9Very high96.9Very high4 Ų453.8 Ų53.83%0.03330%0.295CS..EExtended strand (participates in β ladder)trans-126.3136.9169.100000109.7F7 Y8 F21 R34 F35 M66F7-A23 WeakPolarHBondContact O-CA 3.46Å; Y8-A23 HydrophobicContact CD1-CB 3.41Å; Y8-A23 VanDerWaalsContact CD1-CB 3.41Å; Y8-A23 HydrophobicContact CE1-CB 3.48Å; Y8-A23 VanDerWaalsContact CE1-CB 3.48Å; Y8-A23 HydrophobicContact CG-CB 4.46Å; F21-A23 HydrophobicContact CE1-CB 3.9Å; F21-A23 HydrophobicContact CZ-CB 4.17Å; A23-R34 CarbonylContact O-C 3.6Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; A23-F35 HydrophobicContact CB-CB 4.28Å; A23-F35 PolarHBondContact N-O 2.75Å; A23-F35 PolarHBondContact O-N 3.15Å; A23-M66 HydrophobicContact CB-SD 3.46Å; A23-M66 WeakPolarHBondContact CB-SD 3.34Å
24V98.9Very high97Very high22 Ų2253.9 Ų53.913%0.13330%0.295CS..EExtended strand (participates in β ladder)trans-132.4143.2173.1-63.10000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 WeakPolarHBondContact CA-O 3.18Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 2.88Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.37Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.35Å; V24-R34 HydrophobicContact CG1-CB 4.43Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.8Very high97.3Very high0 Ų051.3 Ų51.30%028%0.278CS..EExtended strand (participates in β ladder)trans-118139.9177.500000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.27Å; G25-Q31 WeakPolarHBondContact O-CG 3.49Å; G25-F32 WeakPolarHBondContact O-CD1 3.41Å; G25-F32 PolarHBondContact O-N 3.16Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.37Å
26Y98.8Very high97.6Very high67 Ų6748 Ų4826%0.26324%0.239SC..EExtended strand (participates in β ladder)trans-125.7140.1178.8-77.8-100.6000110.7M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.34Å; R5-Y26 PolarHBondContact N-O 3.44Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.42Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.37Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; Y26-T30 WeakPolarHBondContact CA-O 3.15Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.41Å; Y26-Q31 HydrophobicContact CE1-CB 3.61Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.11Å; Y26-Q31 HydrophobicContact CE2-CG 3.93Å
27V98.6Very high97.9Very high0 Ų039.8 Ų39.80%021%0.213CC..EExtended strand (participates in β ladder)trans-111.3118.7157.6175.40000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; V27-D29 PolarHBondContact O-N 3.22Å; V27-T30 PolarHBondContact N-O 2.93Å; V27-T30 WeakPolarHBondContact O-CB 3.2Å; V27-T30 PolarHBondContact O-N 3.25Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 4.01Å; V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.65Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.38Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CB-CD2 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.26Å
28D97.3Very high98.2Very high39 Ų3940.1 Ų40.121%0.20920%0.201CC..THydrogen-bonded Turntrans48.8-127.3-164.8-54.9-40.7000110.3H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.67Å; H2-D28 IonicContact CG-OD2 2.73Å; H2-D28 IonicContact ND1-OD1 3.36Å; H2-D28 IonicContact ND1-OD2 3.67Å; H2-D28 PolarHBondContact ND1-OD2 3.35Å; S3-D28 PolarHBondContact N-OD1 3.3Å; S3-D28 PolarHBondContact O-N 2.78Å; D28-T30 VanDerWaalsContact C-N 3.31Å
29D96.5Very high98.3Very high161 Ų16137.3 Ų37.386%0.86119%0.194SC*.THydrogen-bonded Turntrans-90.37.9178.6-60.5-52.4000113.4V27V27-D29 PolarHBondContact O-N 3.22Å
30T98.1Very high98.3Very high55 Ų5541.6 Ų41.634%0.33723%0.232SC..EExtended strand (participates in β ladder)trans-101.8114.2-176.6-57.70000111.6Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.15Å; V27-T30 PolarHBondContact N-O 2.93Å; V27-T30 WeakPolarHBondContact O-CB 3.2Å; V27-T30 PolarHBondContact O-N 3.25Å; D28-T30 VanDerWaalsContact C-N 3.31Å; T30-F32 PolarHBondContact O-N 3.04Å; T30-A48 HydrophobicContact CG2-CB 4.35Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å
31Q98.5Very high98.2Very high53 Ų5341.7 Ų41.725%0.24825%0.245CC..EExtended strand (participates in β ladder)trans-68126.5172.6-167.5-177.2-6.800110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.27Å; G25-Q31 WeakPolarHBondContact O-CG 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.41Å; Y26-Q31 HydrophobicContact CE1-CB 3.61Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.11Å; Y26-Q31 HydrophobicContact CE2-CG 3.93Å; Q31-V33 PolarHBondContact NE2-O 3.1Å; Q31-R47 HydrophobicContact CG-CB 4.23Å; Q31-R47 HydrophobicContact CG-CG 4.46Å; Q31-R47 CarbonylContact O-C 3.57Å
32F98.6Very high98.2Very high0 Ų043.2 Ų43.20%026%0.255CS..EExtended strand (participates in β ladder)trans-116.8-23.9-178.876.6-83.6000114.3M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.44Å; M4-F32 HydrophobicContact SD-CZ 4.39Å; Y6-F32 HydrophobicContact CE1-CZ 4.26Å; Y6-F32 HydrophobicContact CE2-CZ 4.45Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; G25-F32 WeakPolarHBondContact O-CD1 3.41Å; G25-F32 PolarHBondContact O-N 3.16Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 4.01Å; T30-F32 PolarHBondContact O-N 3.04Å; F32-R47 PolarHBondContact O-N 3Å; F32-A48 HydrophobicContact CB-CB 4.2Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.39Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CZ3 4.1Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.18Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; F32-I51 HydrophobicContact CD2-CB 4.48Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.24Å; F32-Y170 AromaticContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CE2-CE2 3.65Å; F32-Y170 AromaticContact CE2-CZ 3.98Å; F32-Y170 HydrophobicContact CZ-CD2 4.27Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å
33V98.7Very high98.1Very high5 Ų548.1 Ų48.13%0.0327%0.271CS..EExtended strand (participates in β ladder)trans-138154.1176.3-73.30000112.8Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4Å; V24-V33 WeakPolarHBondContact CA-O 3.35Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.37Å; Q31-V33 PolarHBondContact NE2-O 3.1Å; V33-T44 HydrophobicContact CB-CG2 3.96Å; V33-T44 HydrophobicContact CG1-CG2 4.08Å; V33-E45 WeakPolarHBondContact CA-O 3.38Å; V33-I51 HydrophobicContact CG1-CG1 4.45Å; V33-W59 HydrophobicContact CG1-CH2 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.8Very high98.1Very high69 Ų6948.3 Ų48.326%0.2627%0.272SS..EExtended strand (participates in β ladder)trans-142.7140.5170.8-178.2177.7174.597.85.1111A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.6Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; V24-R34 HydrophobicContact CG1-CB 4.43Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact CZ-OD2 3.04Å; R34-D36 IonicContact NH2-OD2 2.71Å; R34-D36 PolarHBondContact NH2-OD2 3.2Å; R34-T44 CarbonylContact O-C 3.57Å; R34-T44 WeakPolarHBondContact O-CA 3.3Å; R34-E45 PolarHBondContact N-O 2.71Å; R34-E45 PolarHBondContact O-N 2.85Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.9Very high98.1Very high4 Ų450.2 Ų50.22%0.01828%0.279CS..EExtended strand (participates in β ladder)trans-126.3142.3163.4176.5-83.9000109.5F21 I22 A23 P42 R43 M66 K67F21-F35 AromaticContact CD1-CD1 3.85Å; F21-F35 HydrophobicContact CD1-CD1 3.85Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å; A23-F35 HydrophobicContact CB-CB 4.28Å; A23-F35 PolarHBondContact N-O 2.75Å; A23-F35 PolarHBondContact O-N 3.15Å; F35-P42 HydrophobicContact CE2-CB 3.99Å; F35-P42 HydrophobicContact CZ-CB 3.82Å; F35-R43 VanDerWaalsContact CD2-C 3.5Å; F35-M66 HydrophobicContact CB-CB 4.05Å; F35-M66 HydrophobicContact CB-CG 3.74Å; F35-M66 HydrophobicContact CB-SD 4.47Å; F35-M66 HydrophobicContact CD1-CB 3.84Å; F35-M66 HydrophobicContact CD1-CG 4.42Å; F35-M66 HydrophobicContact CD2-CB 3.45Å; F35-M66 VanDerWaalsContact CD2-CB 3.45Å; F35-M66 HydrophobicContact CD2-CG 3.94Å; F35-M66 HydrophobicContact CE1-CB 4.13Å; F35-M66 HydrophobicContact CE2-CB 3.78Å; F35-M66 HydrophobicContact CG-CB 3.5Å; F35-M66 VanDerWaalsContact CG-CB 3.5Å; F35-M66 HydrophobicContact CG-CG 3.79Å; F35-M66 HydrophobicContact CZ-CB 4.11Å; F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4.1Å
36D98.8Very high98.1Very high21 Ų2152.6 Ų52.611%0.11230%0.295CS..EExtended strand (participates in β ladder)trans-139.9119176.1-160.5-31.1000109.7R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.85Å; R20-D36 IonicContact CZ-OD2 3.51Å; R20-D36 IonicContact NE-OD1 3.55Å; R20-D36 PolarHBondContact NE-OD1 3.39Å; R20-D36 IonicContact NE-OD2 3.85Å; R20-D36 IonicContact NH2-OD1 2.75Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 2.7Å; R20-D36 PolarHBondContact NH2-OD2 3.15Å; R34-D36 IonicContact CZ-OD2 3.04Å; R34-D36 IonicContact NH2-OD2 2.71Å; R34-D36 PolarHBondContact NH2-OD2 3.2Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.12Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 2.93Å
37S98.4Very high98.1Very high33 Ų3355.1 Ų55.123%0.23130%0.304CS..THydrogen-bonded Turntrans-66.1-20.5-179.268.40000113.4F21 P42F21-S37 PolarHBondContact N-OG 3.09Å; F21-S37 PolarHBondContact O-N 3.27Å; F21-S37 PolarHBondContact O-OG 3.49Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å
38D97.7Very high98Very high65 Ų6555.3 Ų55.335%0.34831%0.306SS..THydrogen-bonded Turntrans-88.7-2.8179.6-78.65.6000113R13 R20 D36R13-D38 IonicContact CZ-OD1 3.8Å; R13-D38 IonicContact CZ-OD2 2.71Å; R13-D38 IonicContact NH1-OD1 3.66Å; R13-D38 PolarHBondContact NH1-OD1 2.77Å; R13-D38 IonicContact NH1-OD2 3.1Å; R13-D38 PolarHBondContact NH1-OD2 3.29Å; R13-D38 IonicContact NH2-OD1 3.6Å; R13-D38 PolarHBondContact NH2-OD1 3.04Å; R13-D38 IonicContact NH2-OD2 2.77Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.47Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.52Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.12Å
39A97.3Very high98Very high38 Ų3858.4 Ų58.431%0.31433%0.328SS..SBendtrans-62.4148.8173.700000110.7D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 2.93Å; A39-S41 PolarHBondContact O-N 2.93Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.42Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.3Å
40A96.9Very high98Very high119 Ų11951.5 Ų51.598%0.98329%0.29SS*.SBendtrans-58.7-31179.200000112.9
41S96.9Very high98Very high78 Ų7848.9 Ų48.955%0.54527%0.274SS..SBendtrans-132.690.3170.5-174.70000108.6A39 R43A39-S41 PolarHBondContact O-N 2.93Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 3.07Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.4Very high97.9Very high36 Ų3652.5 Ų52.523%0.23429%0.29CS..  trans-64.1113.2-175.3-24.635.4000112.1F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.99Å; F35-P42 HydrophobicContact CZ-CB 3.82Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å; A39-P42 WeakPolarHBondContact O-CD 3.42Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.3Å; P42-K67 WeakPolarHBondContact O-CE 3.07Å; P42-K67 PolarHBondContact O-NZ 2.72Å
43R98.3Very high97.8Very high142 Ų14258 Ų5854%0.53632%0.316SS..  trans-146.4159.417661.8-176.7165.1-172.6-4.2110.4F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.5Å; S41-R43 PolarHBondContact O-N 3.07Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-E45 HydrophobicContact CG-CG 4Å; R43-E45 IonicContact NE-OE1 3.56Å; R43-T63 HydrophobicContact CB-CG2 4.14Å
44T98.5Very high97.7Very high8 Ų858.4 Ų58.45%0.04932%0.318CS..  trans-75.9129.9170.1-53.20000108.2V33 R34 W59 E62 T63 M66V33-T44 HydrophobicContact CB-CG2 3.96Å; V33-T44 HydrophobicContact CG1-CG2 4.08Å; R34-T44 CarbonylContact O-C 3.57Å; R34-T44 WeakPolarHBondContact O-CA 3.3Å; T44-W59 HydrophobicContact CG2-CE3 4.37Å; T44-W59 HydrophobicContact CG2-CZ3 4.09Å; T44-E62 HydrophobicContact CG2-CB 4.16Å; T44-T63 PolarHBondContact N-OG1 2.89Å; T44-T63 PolarHBondContact OG1-N 2.77Å; T44-M66 WeakPolarHBondContact OG1-CG 3.2Å
45E98.3Very high97.7Very high61 Ų6156.5 Ų56.529%0.28532%0.32SS..EExtended strand (participates in β ladder)trans-119.3142-174.2-62.8179.6151.800111V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.38Å; R34-E45 PolarHBondContact N-O 2.71Å; R34-E45 PolarHBondContact O-N 2.85Å; R43-E45 HydrophobicContact CG-CG 4Å; R43-E45 IonicContact NE-OE1 3.56Å; E45-R47 IonicContact OE2-CZ 3.71Å; E45-R47 IonicContact OE2-NH2 3.99Å; E45-R47 PolarHBondContact OE2-NH2 3.06Å
46P98.4Very high97.6Very high50 Ų5060.4 Ų60.433%0.32535%0.345SS..EExtended strand (participates in β ladder)trans-65.8145.6173.929.7-36000111I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.48Å; P46-I51 VanDerWaalsContact CB-CG2 3.48Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P46-W59 HydrophobicContact CB-CH2 3.7Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.35Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R98.4Very high97.6Very high120 Ų12066.4 Ų66.445%0.45337%0.373SS..  trans-130.3-1175.8-60.2-64.8169.7175.1-3.1113.6Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.23Å; Q31-R47 HydrophobicContact CG-CG 4.46Å; Q31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 3Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.71Å; E45-R47 IonicContact OE2-NH2 3.99Å; E45-R47 PolarHBondContact OE2-NH2 3.06Å
48A97.3Very high97.6Very high5 Ų566 Ų664%0.04137%0.366CS..SBendtrans-137.2146.117300000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.35Å; F32-A48 HydrophobicContact CB-CB 4.2Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.43Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 3.4Å; A48-I51 WeakPolarHBondContact O-CG2 3.3Å; A48-I51 PolarHBondContact O-N 3.43Å
49P97.1Very high97.6Very high104 Ų10464.8 Ų64.868%0.67536%0.357SS*.G310 helixtrans-59.6-36.2-175.2-26.234.9000114.1I51 E52P49-I51 VanDerWaalsContact C-N 3.25Å; P49-I51 PolarHBondContact O-N 3.31Å; P49-E52 WeakPolarHBondContact O-CB 3.35Å; P49-E52 PolarHBondContact O-N 3.45Å; P49-E52 VanDerWaalsContact O-N 3.16Å
50W96.8Very high97.7Very high16 Ų1667.8 Ų67.86%0.06137%0.368CS..G310 helixtrans-72.3-11.9-174.753-105.7000114.6V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.44Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.39Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CZ3 4.1Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.18Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.43Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 3.4Å; W50-Q53 WeakPolarHBondContact O-CG 3.49Å; W50-Y170 HydrophobicContact CE3-CD1 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.23Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.68Å; W50-Y170 HydrophobicContact CZ3-CG 3.68Å; W50-N173 HydrophobicContact CB-CB 4.4Å; W50-L178 HydrophobicContact CD2-CD1 4.5Å; W50-L178 HydrophobicContact CH2-CD1 4.5Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å
51I97.9Very high97.7Very high0 Ų063.4 Ų63.40%033%0.334CS..G310 helixtrans-89.2-18.7173-159.570.4000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.48Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; V33-I51 HydrophobicContact CG1-CG1 4.45Å; P46-I51 HydrophobicContact CB-CG2 3.48Å; P46-I51 VanDerWaalsContact CB-CG2 3.48Å; A48-I51 WeakPolarHBondContact O-CG2 3.3Å; A48-I51 PolarHBondContact O-N 3.43Å; P49-I51 VanDerWaalsContact C-N 3.25Å; P49-I51 PolarHBondContact O-N 3.31Å; I51-Q53 PolarHBondContact O-N 3.07Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.38Å; I51-E54 PolarHBondContact O-N 3.48Å; I51-Y58 HydrophobicContact CD1-CE1 4.31Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.79Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.73Å; I51-W59 HydrophobicContact CG2-CZ2 4.01Å; I51-W59 WeakPolarHBondContact O-CZ2 3.39Å; I51-Y170 HydrophobicContact CD1-CD1 3.73Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å
52E96.6Very high97.8Very high128 Ų12861.4 Ų61.460%0.59832%0.316SS*.THydrogen-bonded Turntrans-64.5-20.7-176.7-64.3-178.3-171.300113P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P49-E52 WeakPolarHBondContact O-CB 3.35Å; P49-E52 PolarHBondContact O-N 3.45Å; P49-E52 VanDerWaalsContact O-N 3.16Å; E52-E54 PolarHBondContact O-N 3.08Å
53Q96.2Very high97.9Very high115 Ų11560.4 Ų60.454%0.53731%0.31SS..THydrogen-bonded Turntrans-71.8-12.8174.568.2-179.350.200114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.49Å; I51-Q53 PolarHBondContact O-N 3.07Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 3.3Å
54E97.8Very high97.9Very high15 Ų1562.2 Ų62.27%0.0732%0.317CS..SBendtrans-67.3138.6175.8-64-61165.300110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.38Å; I51-E54 PolarHBondContact O-N 3.48Å; E52-E54 PolarHBondContact O-N 3.08Å; E54-Y58 HydrophobicContact CB-CD1 3.57Å; E54-Y58 HydrophobicContact CB-CE1 4.21Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.03Å; E54-Y58 HydrophobicContact CG-CE1 4.25Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; E54-W59 PolarHBondContact O-NE1 2.75Å; E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.96Å; E54-R169 PolarHBondContact OE1-NE 2.87Å; E54-R169 IonicContact OE1-NH2 3.46Å; E54-R169 PolarHBondContact OE1-NH2 3.24Å; E54-R169 VanDerWaalsContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 3.61Å; E54-R169 IonicContact OE2-NE 2.67Å; E54-R169 PolarHBondContact OE2-NE 2.99Å; E54-R169 IonicContact OE2-NH2 3.64Å; E54-R169 PolarHBondContact OE2-NH2 3.11Å; E54-N173 PolarHBondContact OE1-ND2 3.14Å
55G97.6Very high97.8Very high29 Ų2965.4 Ų65.430%0.29933%0.333SS..  trans-70.8168.1-175.100000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 2.85Å; G55-Y58 WeakPolarHBondContact O-CB 3.44Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 PolarHBondContact O-N 3.03Å
56P97.6Very high97.9Very high85 Ų8562.7 Ų62.755%0.55232%0.32SS*.Hα-helixtrans-58.4-32.5-179.423.9-32.6000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.81Å; P56-W59 PolarHBondContact O-N 3.3Å; P56-D60 WeakPolarHBondContact O-CB 3.49Å; P56-D60 PolarHBondContact O-N 3.16Å
57E98Very high97.9Very high148 Ų14865.3 Ų65.369%0.69233%0.327SS*.Hα-helixtrans-62.7-35.7178.6-62.176.6-168.200112.4G55 G61G55-E57 PolarHBondContact O-N 2.85Å; E57-G61 PolarHBondContact O-N 2.69Å
58Y98.1Very high97.9Very high24 Ų2462.2 Ų62.29%0.09433%0.327CS..Hα-helixtrans-64.2-51.1174.3171.7-94.5000110.3I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.31Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CD1 3.57Å; E54-Y58 HydrophobicContact CB-CE1 4.21Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.03Å; E54-Y58 HydrophobicContact CG-CE1 4.25Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; G55-Y58 WeakPolarHBondContact O-CB 3.44Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.81Å; Y58-D60 PolarHBondContact O-N 2.79Å; Y58-G61 PolarHBondContact O-N 3.36Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.32Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.91Å; Y58-E62 WeakPolarHBondContact O-CB 3.31Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 3.01Å; Y58-W166 AromaticContact CD2-CH2 3.47Å; Y58-W166 HydrophobicContact CD2-CH2 3.47Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.47Å; Y58-W166 AromaticContact CD2-CZ2 4Å; Y58-W166 HydrophobicContact CD2-CZ2 4Å; Y58-W166 AromaticContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CZ2 4.16Å; Y58-W166 AromaticContact CE2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CZ3 3.87Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.39Å
59W98.5Very high97.9Very high39 Ų3962.8 Ų62.815%0.14833%0.33CS..Hα-helixtrans-64.7-39.3-177.8-65.2112.6000113.2V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; T44-W59 HydrophobicContact CG2-CE3 4.37Å; T44-W59 HydrophobicContact CG2-CZ3 4.09Å; P46-W59 HydrophobicContact CB-CH2 3.7Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.35Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.79Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.73Å; I51-W59 HydrophobicContact CG2-CZ2 4.01Å; I51-W59 WeakPolarHBondContact O-CZ2 3.39Å; E54-W59 PolarHBondContact O-NE1 2.75Å; G55-W59 PolarHBondContact O-N 3.03Å; P56-W59 PolarHBondContact O-N 3.3Å; W59-T63 WeakPolarHBondContact O-CB 3.39Å; W59-T63 PolarHBondContact O-N 2.64Å; W59-T63 PolarHBondContact O-OG1 3.17Å
60D98.4Very high98Very high101 Ų10158.6 Ų58.654%0.5431%0.305SS..Hα-helixtrans-67.1-41175.4-78.6-14.8000111.6P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.49Å; P56-D60 PolarHBondContact O-N 3.16Å; Y58-D60 PolarHBondContact O-N 2.79Å; D60-R64 WeakPolarHBondContact O-CB 3.4Å; D60-R64 PolarHBondContact O-N 3.14Å
61G98.3Very high98.1Very high28 Ų2863.3 Ų63.329%0.28933%0.327SS..Hα-helixtrans-61.3-53.2174.900000112.1E57 Y58 T63 R64 N65E57-G61 PolarHBondContact O-N 2.69Å; Y58-G61 PolarHBondContact O-N 3.36Å; G61-T63 VanDerWaalsContact C-N 3.35Å; G61-T63 PolarHBondContact O-N 2.7Å; G61-R64 WeakPolarHBondContact O-CB 3.37Å; G61-R64 PolarHBondContact O-N 3.02Å; G61-N65 WeakPolarHBondContact O-CB 3.34Å; G61-N65 PolarHBondContact O-N 3.39Å
62E98.4Very high98.1Very high36 Ų3667 Ų6717%0.16835%0.35CS..Hα-helixtrans-61-43.9178.7-73.9-60.998.300111.3T44 Y58 R64 N65 M66T44-E62 HydrophobicContact CG2-CB 4.16Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.32Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.91Å; Y58-E62 WeakPolarHBondContact O-CB 3.31Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 3.01Å; E62-R64 VanDerWaalsContact C-N 3.33Å; E62-R64 PolarHBondContact O-N 3.14Å; E62-N65 PolarHBondContact O-N 2.78Å; E62-M66 VanDerWaalsContact O-CG 3.32Å; E62-M66 WeakPolarHBondContact O-CG 3.11Å; E62-M66 PolarHBondContact O-N 3.15Å
63T98.6Very high98.2Very high15 Ų1561.5 Ų61.59%0.09232%0.324CS..Hα-helixtrans-60.8-42.6177.1-66.20000111.6R43 T44 W59 G61 M66 K67R43-T63 HydrophobicContact CB-CG2 4.14Å; T44-T63 PolarHBondContact N-OG1 2.89Å; T44-T63 PolarHBondContact OG1-N 2.77Å; W59-T63 WeakPolarHBondContact O-CB 3.39Å; W59-T63 PolarHBondContact O-N 2.64Å; W59-T63 PolarHBondContact O-OG1 3.17Å; G61-T63 VanDerWaalsContact C-N 3.35Å; G61-T63 PolarHBondContact O-N 2.7Å; T63-M66 PolarHBondContact O-N 2.84Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 3.42Å
64R98.6Very high98.2Very high180 Ų18059 Ų5968%0.67931%0.31SS*.Hα-helixtrans-63.8-43176.7-169.7-175-56.7141.26.8111.1D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.4Å; D60-R64 PolarHBondContact O-N 3.14Å; G61-R64 WeakPolarHBondContact O-CB 3.37Å; G61-R64 PolarHBondContact O-N 3.02Å; E62-R64 VanDerWaalsContact C-N 3.33Å; E62-R64 PolarHBondContact O-N 3.14Å; R64-K67 PolarHBondContact O-N 3.03Å; R64-A68 PolarHBondContact O-N 3.16Å
65N98.1Very high98.3Very high74 Ų7462 Ų6240%0.39632%0.324SS..Hα-helixtrans-63.1-42.6177.9-171.236.7000112.2G61 E62 A68 S69G61-N65 WeakPolarHBondContact O-CB 3.34Å; G61-N65 PolarHBondContact O-N 3.39Å; E62-N65 PolarHBondContact O-N 2.78Å; N65-A68 PolarHBondContact O-N 3.11Å; N65-S69 WeakPolarHBondContact O-CB 3.02Å; N65-S69 PolarHBondContact O-N 3.01Å; N65-S69 PolarHBondContact O-OG 3.42Å
66M98.5Very high98.3Very high4 Ų463.4 Ų63.42%0.0232%0.324CS..Hα-helixtrans-65.9-39.6176.1-65.8-52.7109.900112.3Y8 F21 A23 F35 T44 E62 T63 S69 A70Y8-M66 HydrophobicContact CE1-CE 4.36Å; Y8-M66 HydrophobicContact CE1-SD 4.03Å; Y8-M66 WeakPolarHBondContact OH-CE 3.4Å; F21-M66 HydrophobicContact CE1-SD 4.38Å; A23-M66 HydrophobicContact CB-SD 3.46Å; A23-M66 WeakPolarHBondContact CB-SD 3.34Å; F35-M66 HydrophobicContact CB-CB 4.05Å; F35-M66 HydrophobicContact CB-CG 3.74Å; F35-M66 HydrophobicContact CB-SD 4.47Å; F35-M66 HydrophobicContact CD1-CB 3.84Å; F35-M66 HydrophobicContact CD1-CG 4.42Å; F35-M66 HydrophobicContact CD2-CB 3.45Å; F35-M66 VanDerWaalsContact CD2-CB 3.45Å; F35-M66 HydrophobicContact CD2-CG 3.94Å; F35-M66 HydrophobicContact CE1-CB 4.13Å; F35-M66 HydrophobicContact CE2-CB 3.78Å; F35-M66 HydrophobicContact CG-CB 3.5Å; F35-M66 VanDerWaalsContact CG-CB 3.5Å; F35-M66 HydrophobicContact CG-CG 3.79Å; F35-M66 HydrophobicContact CZ-CB 4.11Å; T44-M66 WeakPolarHBondContact OG1-CG 3.2Å; E62-M66 VanDerWaalsContact O-CG 3.32Å; E62-M66 WeakPolarHBondContact O-CG 3.11Å; E62-M66 PolarHBondContact O-N 3.15Å; T63-M66 PolarHBondContact O-N 2.84Å; M66-S69 PolarHBondContact O-N 3.4Å; M66-A70 WeakPolarHBondContact O-CB 3.16Å; M66-A70 PolarHBondContact O-N 2.79Å
67K98.4Very high98.3Very high106 Ų10659.7 Ų59.746%0.46130%0.3SS..Hα-helixtrans-64-41.8174.9-74.9177.3179.9176.70112.2F35 P42 T63 R64 A70 Q71F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4.1Å; P42-K67 WeakPolarHBondContact O-CE 3.07Å; P42-K67 PolarHBondContact O-NZ 2.72Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 3.42Å; R64-K67 PolarHBondContact O-N 3.03Å; K67-A70 PolarHBondContact O-N 3.05Å; K67-Q71 PolarHBondContact O-N 2.99Å
68A98.6Very high98.3Very high54 Ų5457.5 Ų57.545%0.44629%0.285SS..Hα-helixtrans-63.6-45174.300000111.1R64 N65 A70 Q71 T72R64-A68 PolarHBondContact O-N 3.16Å; N65-A68 PolarHBondContact O-N 3.11Å; A68-A70 PolarHBondContact O-N 3.33Å; A68-Q71 PolarHBondContact O-N 3.48Å; A68-T72 PolarHBondContact O-N 3.01Å; A68-T72 PolarHBondContact O-OG1 2.83Å
69S98.4Very high98.3Very high17 Ų1758.2 Ų58.212%0.11929%0.29CS..Hα-helixtrans-58.2-46175.9-64.90000111.6N65 M66 Q71 T72 Y73N65-S69 WeakPolarHBondContact O-CB 3.02Å; N65-S69 PolarHBondContact O-N 3.01Å; N65-S69 PolarHBondContact O-OG 3.42Å; M66-S69 PolarHBondContact O-N 3.4Å; S69-Q71 VanDerWaalsContact C-N 3.27Å; S69-Q71 PolarHBondContact O-N 3.11Å; S69-T72 WeakPolarHBondContact O-CB 3.4Å; S69-T72 PolarHBondContact O-N 2.04Å; S69-T72 VanDerWaalsContact O-N 3.07Å; S69-Y73 VanDerWaalsContact O-CD2 3.23Å; S69-Y73 WeakPolarHBondContact O-CD2 3.47Å; S69-Y73 PolarHBondContact O-N 2.85Å
70A98.4Very high98.3Very high17 Ų1756.7 Ų56.714%0.1429%0.286CS..Hα-helixtrans-55.5-40.7177.400000112.7F21 M66 K67 A68 R74F21-A70 HydrophobicContact CB-CB 3.73Å; F21-A70 HydrophobicContact CD1-CB 3.76Å; F21-A70 HydrophobicContact CD2-CB 4.48Å; F21-A70 HydrophobicContact CG-CB 3.74Å; M66-A70 WeakPolarHBondContact O-CB 3.16Å; M66-A70 PolarHBondContact O-N 2.79Å; K67-A70 PolarHBondContact O-N 3.05Å; A68-A70 PolarHBondContact O-N 3.33Å; A70-R74 WeakPolarHBondContact O-CB 3.25Å; A70-R74 PolarHBondContact O-N 2.93Å
71Q98.3Very high98.2Very high114 Ų11453.2 Ų53.253%0.53327%0.267SS..Hα-helixtrans-67.9-42.5175.2-63.3-55-39.300112.3K67 A68 S69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.99Å; A68-Q71 PolarHBondContact O-N 3.48Å; S69-Q71 VanDerWaalsContact C-N 3.27Å; S69-Q71 PolarHBondContact O-N 3.11Å; Q71-Y73 PolarHBondContact O-N 2.88Å; Q71-R74 WeakPolarHBondContact O-CB 3.4Å; Q71-R74 PolarHBondContact O-N 3.41Å; Q71-E75 PolarHBondContact O-N 2.89Å; Q71-E75 VanDerWaalsContact O-N 3.14Å
72T98.3Very high98.2Very high77 Ų7758.6 Ų58.647%0.47228%0.278SS..Hα-helixtrans-58.6-46.4175.3-61.70000111.5A68 S69 R74 E75 N76A68-T72 PolarHBondContact O-N 3.01Å; A68-T72 PolarHBondContact O-OG1 2.83Å; S69-T72 WeakPolarHBondContact O-CB 3.4Å; S69-T72 PolarHBondContact O-N 2.04Å; S69-T72 VanDerWaalsContact O-N 3.07Å; T72-R74 PolarHBondContact O-N 3.03Å; T72-E75 PolarHBondContact O-N 2.96Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 2.84Å; T72-N76 PolarHBondContact O-OD1 2.9Å
73Y98.1Very high98.2Very high13 Ų1359 Ų595%0.05128%0.279CS..Hα-helixtrans-69.9-31.6-179.6-82.6-79.8000113.7Y8 A10 F21 S69 Q71 E75 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.62Å; Y8-Y73 HydrophobicContact CD2-CE2 3.62Å; Y8-Y73 AromaticContact CD2-CZ 3.99Å; Y8-Y73 HydrophobicContact CE2-CE2 4.29Å; A10-Y73 HydrophobicContact CB-CD1 4.1Å; A10-Y73 HydrophobicContact CB-CG 4.04Å; F21-Y73 HydrophobicContact CD2-CD2 4.12Å; F21-Y73 HydrophobicContact CD2-CG 4.32Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 HydrophobicContact CE2-CG 4.03Å; F21-Y73 HydrophobicContact CZ-CD2 4.29Å; S69-Y73 VanDerWaalsContact O-CD2 3.23Å; S69-Y73 WeakPolarHBondContact O-CD2 3.47Å; S69-Y73 PolarHBondContact O-N 2.85Å; Q71-Y73 PolarHBondContact O-N 2.88Å; Y73-E75 VanDerWaalsContact C-N 3.32Å; Y73-N76 PolarHBondContact O-N 3.02Å; Y73-L77 WeakPolarHBondContact O-CG 3.21Å; Y73-L77 PolarHBondContact O-N 3.01Å; Y73-I94 HydrophobicContact CD1-CB 4.21Å; Y73-I94 HydrophobicContact CD1-CG2 3.64Å; Y73-I94 HydrophobicContact CE1-CG2 3.55Å; Y73-R96 HydrophobicContact CE1-CB 4.46Å; Y73-R96 VanDerWaalsContact OH-CB 3.22Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.39Å
74R98.1Very high98.1Very high64 Ų6461.3 Ų61.324%0.24229%0.286CS..Hα-helixtrans-59-45.3170.2174.9-174.4-178.9-163.21.9111.3E18 P19 A70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 3.77Å; E18-R74 VanDerWaalsContact OE1-CZ 3.31Å; E18-R74 IonicContact OE1-NE 2.69Å; E18-R74 IonicContact OE1-NH2 3.76Å; E18-R74 PolarHBondContact OE1-NH2 2.85Å; E18-R74 WeakPolarHBondContact OE2-CD 3.34Å; E18-R74 IonicContact OE2-CZ 3.94Å; E18-R74 IonicContact OE2-NE 2.79Å; E18-R74 PolarHBondContact OE2-NE 2.85Å; E18-R74 IonicContact OE2-NH1 2.62Å; E18-R74 IonicContact OE2-NH2 2.94Å; E18-R74 PolarHBondContact OE2-NH2 3.06Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.19Å; A70-R74 WeakPolarHBondContact O-CB 3.25Å; A70-R74 PolarHBondContact O-N 2.93Å; Q71-R74 WeakPolarHBondContact O-CB 3.4Å; Q71-R74 PolarHBondContact O-N 3.41Å; T72-R74 PolarHBondContact O-N 3.03Å; R74-R78 VanDerWaalsContact NE-NH2 3.18Å; R74-R78 PolarHBondContact O-N 3.44Å
75E98.1Very high98.1Very high78 Ų7860 Ų6036%0.36429%0.293SS..Hα-helixtrans-69.2-39.7176.8-17158.8-155.200111.6Q71 T72 Y73 L77 R78 I79 R82Q71-E75 PolarHBondContact O-N 2.89Å; Q71-E75 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 2.96Å; Y73-E75 VanDerWaalsContact C-N 3.32Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 2.81Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 3.46Å; E75-R78 IonicContact OE2-CZ 3.16Å; E75-R78 IonicContact OE2-NH1 3.55Å; E75-R78 PolarHBondContact OE2-NH1 3.42Å; E75-I79 HydrophobicContact CG-CD1 4.19Å; E75-I79 WeakPolarHBondContact O-CG1 3.43Å; E75-I79 PolarHBondContact O-N 2.72Å; E75-R82 IonicContact OE1-NH2 3.6Å
76N98.3Very high98Very high58 Ų5859.7 Ų59.731%0.3129%0.289SS..Hα-helixtrans-61-37176.4-69.2-15000112.5T72 Y73 R78 I79 A80 I94T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 2.84Å; T72-N76 PolarHBondContact O-OD1 2.9Å; Y73-N76 PolarHBondContact O-N 3.02Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 2.96Å; N76-I79 PolarHBondContact O-N 3.43Å; N76-A80 WeakPolarHBondContact O-CB 3.46Å; N76-A80 PolarHBondContact O-N 3.19Å; N76-I94 HydrophobicContact CB-CD1 3.76Å
77L98.4Very high97.9Very high7 Ų763.3 Ų63.34%0.03732%0.315CS..Hα-helixtrans-59.4-42.8173.2-79.6162.4000111.3A10 P19 Y73 E75 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.08Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.73Å; Y73-L77 WeakPolarHBondContact O-CG 3.21Å; Y73-L77 PolarHBondContact O-N 3.01Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 2.81Å; L77-A80 PolarHBondContact O-N 3.24Å; L77-L81 WeakPolarHBondContact O-CG 3.35Å; L77-L81 PolarHBondContact O-N 3.11Å; L77-L81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.22Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.85Å; L77-I94 HydrophobicContact CG-CD1 3.93Å; L77-I94 HydrophobicContact CG-CG1 4.27Å; L77-Y117 HydrophobicContact CD2-CE2 4.48Å
78R97.5Very high97.6Very high101 Ų10166.2 Ų66.238%0.38133%0.33SS..Hα-helixtrans-66.8-37.6176.2-62.6170.9178.2155.1-4.3112.6R74 E75 N76 R82R74-R78 VanDerWaalsContact NE-NH2 3.18Å; R74-R78 PolarHBondContact O-N 3.44Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 3.46Å; E75-R78 IonicContact OE2-CZ 3.16Å; E75-R78 IonicContact OE2-NH1 3.55Å; E75-R78 PolarHBondContact OE2-NH1 3.42Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 2.96Å; R78-R82 PolarHBondContact O-N 3Å; R78-R82 PolarHBondContact O-NH1 2.7Å
79I98.1Very high97.3Very high39 Ų3967.7 Ų67.720%0.234%0.342CS..Hα-helixtrans-64.5-45.6175.6-69.4164.8000110.2E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.19Å; E75-I79 WeakPolarHBondContact O-CG1 3.43Å; E75-I79 PolarHBondContact O-N 2.72Å; N76-I79 PolarHBondContact O-N 3.43Å; I79-L81 PolarHBondContact O-N 3.2Å; I79-R82 WeakPolarHBondContact O-CB 3.41Å; I79-R82 PolarHBondContact O-N 3.22Å; I79-R82 VanDerWaalsContact O-N 3.12Å; I79-Y83 HydrophobicContact CG2-CD1 4.15Å; I79-Y83 HydrophobicContact CG2-CD2 4.01Å; I79-Y83 HydrophobicContact CG2-CE1 3.72Å; I79-Y83 HydrophobicContact CG2-CE2 3.57Å; I79-Y83 HydrophobicContact CG2-CG 4.28Å; I79-Y83 PolarHBondContact O-N 3.11Å
80A97.8Very high97.1Very high7 Ų768 Ų686%0.05835%0.348CS..Hα-helixtrans-59.6-46.1179.600000111.3N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.46Å; N76-A80 PolarHBondContact O-N 3.19Å; L77-A80 PolarHBondContact O-N 3.24Å; A80-R82 PolarHBondContact O-N 3.46Å; A80-Y83 PolarHBondContact O-N 3.2Å; A80-Y84 HydrophobicContact CB-CD2 4.49Å; A80-Y84 VanDerWaalsContact O-CD2 3.25Å; A80-Y84 WeakPolarHBondContact O-CD2 3.25Å; A80-Y84 PolarHBondContact O-N 3.16Å; A80-Y117 HydrophobicContact CB-CD2 4.07Å; A80-Y117 HydrophobicContact CB-CE1 4.09Å; A80-Y117 HydrophobicContact CB-CE2 3.59Å
81L97.4Very high97Very high28 Ų2870.7 Ų70.715%0.14737%0.366CS..Hα-helixtrans-51-44.1174.1-72.5176.2000112.3L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.35Å; L77-L81 PolarHBondContact O-N 3.11Å; L77-L81 VanDerWaalsContact O-N 3.11Å; I79-L81 PolarHBondContact O-N 3.2Å; L81-N85 WeakPolarHBondContact O-CA 3.23Å; L81-N85 PolarHBondContact O-N 2.92Å; L81-Q86 HydrophobicContact CD2-CB 3.72Å; L81-Q86 PolarHBondContact O-N 2.84Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.21Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.28Å
82R97.6Very high97Very high141 Ų14166 Ų6653%0.53234%0.344SS..Hα-helixtrans-68.6-42.7178-67.1-171.3-64.5-93.110.1112.5E75 R78 I79 A80 Y84 N85E75-R82 IonicContact OE1-NH2 3.6Å; R78-R82 PolarHBondContact O-N 3Å; R78-R82 PolarHBondContact O-NH1 2.7Å; I79-R82 WeakPolarHBondContact O-CB 3.41Å; I79-R82 PolarHBondContact O-N 3.22Å; I79-R82 VanDerWaalsContact O-N 3.12Å; A80-R82 PolarHBondContact O-N 3.46Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 2.66Å; R82-N85 PolarHBondContact O-N 3.3Å
83Y97.9Very high97.1Very high46 Ų4665 Ų6518%0.1834%0.335CS..Hα-helixtrans-64.5-34.8-179.5-71.7-2.8000112.5I79 A80 Y122 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.15Å; I79-Y83 HydrophobicContact CG2-CD2 4.01Å; I79-Y83 HydrophobicContact CG2-CE1 3.72Å; I79-Y83 HydrophobicContact CG2-CE2 3.57Å; I79-Y83 HydrophobicContact CG2-CG 4.28Å; I79-Y83 PolarHBondContact O-N 3.11Å; A80-Y83 PolarHBondContact O-N 3.2Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.2Å; Y83-A138 HydrophobicContact CD2-CB 4.47Å; Y83-I141 HydrophobicContact CD1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.09Å; Y83-I141 HydrophobicContact CG-CD1 4.41Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.42Å; Y83-K145 PolarHBondContact OH-NZ 3.46Å
84Y97.9Very high97.1Very high62 Ų6265.1 Ų65.124%0.24334%0.337CS..THydrogen-bonded Turntrans-96.73.7-179.8-67.6-73.4000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.49Å; A80-Y84 VanDerWaalsContact O-CD2 3.25Å; A80-Y84 WeakPolarHBondContact O-CD2 3.25Å; A80-Y84 PolarHBondContact O-N 3.16Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 2.66Å; Y84-Q86 PolarHBondContact O-N 3.09Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.39Å; Y84-Y117 HydrophobicContact CD2-CE1 3.39Å; Y84-Y117 AromaticContact CE2-CD1 3.34Å; Y84-Y117 HydrophobicContact CE2-CD1 3.34Å; Y84-Y117 AromaticContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CG 4.24Å; Y84-Y117 HydrophobicContact CG-CE1 4.2Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.45Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 2.99Å; Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 4Å
85N97.2Very high97.1Very high153 Ų15366.1 Ų66.182%0.81834%0.344SS*.THydrogen-bonded Turntrans52.240-176.2-55.5-62.4000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.23Å; L81-N85 PolarHBondContact O-N 2.92Å; R82-N85 PolarHBondContact O-N 3.3Å
86Q97.2Very high97.2Very high67 Ų6764.8 Ų64.831%0.31334%0.336SS..  trans-91.4155.5-178.5-71.6165.9-38.100111.7L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.72Å; L81-Q86 PolarHBondContact O-N 2.84Å; Y84-Q86 PolarHBondContact O-N 3.09Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; Q86-Y117 PolarHBondContact OE1-OH 3.21Å
87S95.1Very high97.2Very high80 Ų8063.1 Ų63.156%0.55933%0.326SS*.  trans-81.1152.1179.173.30000112.1A89 G90S87-A89 PolarHBondContact O-N 2.91Å; S87-G90 PolarHBondContact O-N 3.43Å
88E92.6Very high97.2Very high167 Ų16763.7 Ų63.778%0.7833%0.328SS*.THydrogen-bonded Turntrans-71.1-7.9176.5-60.4-172167.100113.7P14P14-E88 WeakPolarHBondContact CB-O 3.39Å; P14-E88 WeakPolarHBondContact CG-O 3.47Å
89A93.2Very high97.2Very high85 Ų8558.9 Ų58.970%0.70231%0.31SS*.THydrogen-bonded Turntrans-80.3-19.3178.800000112.7S87S87-A89 PolarHBondContact O-N 2.91Å
90G93.6Very high97.3Very high24 Ų2457 Ų5725%0.24730%0.3CS..SBendtrans-76.8143.7179.700000113P14 S87 H92P14-G90 WeakPolarHBondContact CG-O 3.44Å; S87-G90 PolarHBondContact O-N 3.43Å; G90-H92 PolarHBondContact O-CD2 2.85Å
91S97Very high97.3Very high74 Ų7458.1 Ų58.152%0.51731%0.305SS..  trans-88.8127.4166.1-1790000108.9S12S12-S91 PolarHBondContact O-OG 2.8Å
92H98.4Very high97.4Very high16 Ų1657 Ų577%0.07430%0.299CS..  trans-129.4151.3-176.2-61.5-81.2000111.5S12 L77 L81 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.85Å; S12-H92 WeakPolarHBondContact OG-CA 3.38Å; S12-H92 PolarHBondContact OG-N 2.83Å; S12-H92 PolarHBondContact OG-O 2.79Å; L77-H92 HydrophobicContact CD2-CB 4.22Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.21Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.28Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; G90-H92 PolarHBondContact O-CD2 2.85Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.39Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.84Å; H92-Y117 PolarHBondContact ND1-OH 2.85Å; H92-D118 WeakPolarHBondContact CA-OD1 3.5Å; H92-D118 WeakPolarHBondContact CB-OD1 3.48Å; H92-D118 IonicContact CE1-OD2 2.91Å; H92-D118 IonicContact CG-OD1 3.99Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 2.99Å; H92-D118 IonicContact ND1-OD2 3.73Å; H92-D118 PolarHBondContact ND1-OD2 2.74Å
93I98.6Very high97.3Very high55 Ų5550.7 Ų50.728%0.28228%0.278SS..EExtended strand (participates in β ladder)trans-125.6130-176.1-59.9173.8000109.7T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.94Å; A10-I93 WeakPolarHBondContact O-CA 3.07Å; M11-I93 HydrophobicContact CB-CG1 4.22Å; M11-I93 HydrophobicContact CG-CD1 4.44Å; M11-I93 HydrophobicContact CG-CG1 3.92Å; M11-I93 HydrophobicContact SD-CD1 4.38Å; M11-I93 HydrophobicContact SD-CG1 4.5Å; I93-Q95 HydrophobicContact CG2-CG 3.83Å; I93-Y117 WeakPolarHBondContact O-CA 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 3.36Å; I93-D118 PolarHBondContact N-OD1 2.99Å; I93-D118 PolarHBondContact O-N 3.44Å
94I98.8Very high97.2Very high16 Ų1654.3 Ų54.38%0.08231%0.307CS..EExtended strand (participates in β ladder)trans-106.8133.4161.7-67.3173.2000108.2A10 Y73 N76 L77 A116 Y117A10-I94 PolarHBondContact N-O 2.71Å; A10-I94 PolarHBondContact O-N 2.67Å; Y73-I94 HydrophobicContact CD1-CB 4.21Å; Y73-I94 HydrophobicContact CD1-CG2 3.64Å; Y73-I94 HydrophobicContact CE1-CG2 3.55Å; N76-I94 HydrophobicContact CB-CD1 3.76Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.85Å; L77-I94 HydrophobicContact CG-CD1 3.93Å; L77-I94 HydrophobicContact CG-CG1 4.27Å; I94-A116 WeakPolarHBondContact CA-O 3.48Å; I94-Y117 HydrophobicContact CD1-CD2 4.47Å; I94-Y117 HydrophobicContact CG1-CD2 3.61Å; I94-Y117 HydrophobicContact CG1-CE2 4.08Å
95Q98.8Very high97Very high84 Ų8456.6 Ų56.639%0.39332%0.324SS..EExtended strand (participates in β ladder)trans-119.5146.4171.1-63.3173.8-84.700109.8Y8 T9 I93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.17Å; T9-Q95 HydrophobicContact CG2-CG 4.27Å; I93-Q95 HydrophobicContact CG2-CG 3.83Å; Q95-S115 CarbonylContact O-C 3.53Å; Q95-S115 WeakPolarHBondContact O-CA 3.16Å; Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 2.87Å
96R98.8Very high96.7Very high51 Ų5150.3 Ų50.319%0.19230%0.295CS..EExtended strand (participates in β ladder)trans-133.8137.8168.5-179.5-178.3176.5-165.810.1109.5F7 Y8 Y73 Y98 D113 Q114 L155F7-R96 CarbonylContact C-O 3.53Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; Y8-R96 PolarHBondContact N-O 3.17Å; Y8-R96 PolarHBondContact O-N 2.83Å; Y73-R96 HydrophobicContact CE1-CB 4.46Å; Y73-R96 VanDerWaalsContact OH-CB 3.22Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.39Å; R96-Y98 HydrophobicContact CG-CD1 4.21Å; R96-D113 IonicContact CZ-OD1 3.64Å; R96-D113 IonicContact NE-OD1 2.95Å; R96-D113 PolarHBondContact NE-OD1 2.88Å; R96-D113 IonicContact NE-OD2 3.31Å; R96-D113 IonicContact NH2-OD1 3.94Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; R96-D113 IonicContact NH2-OD2 2.64Å; R96-Q114 CarbonylContact C-O 3.51Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.15Å; R96-L155 VanDerWaalsContact NH2-CD2 3.34Å
97M98.8Very high96.7Very high22 Ų2255.2 Ų55.211%0.10831%0.31CS..EExtended strand (participates in β ladder)trans-121.1129.4166.7-176.4-74.9-68.500108.2R5 Y6 F7 H112 D113 Q114R5-M97 PolarHBondContact NH1-SD 2.84Å; Y6-M97 WeakPolarHBondContact O-CA 3.21Å; F7-M97 HydrophobicContact CD1-CB 3.93Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.04Å; F7-M97 HydrophobicContact CE1-CG 3.32Å; F7-M97 HydrophobicContact CG-CG 4.48Å; F7-M97 HydrophobicContact CZ-CG 3.94Å; M97-H112 HydrophobicContact CE-CB 4.04Å; M97-H112 HydrophobicContact SD-CB 4.23Å; M97-D113 WeakPolarHBondContact O-CA 3.13Å; M97-Q114 HydrophobicContact CB-CG 4.14Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.85Å; M97-Q114 PolarHBondContact N-O 3.4Å; M97-Q114 PolarHBondContact O-N 3.21Å
98Y98.8Very high96.8Very high19 Ų1954 Ų548%0.07530%0.297CS..EExtended strand (participates in β ladder)trans-144.3158.6172.671-86.2000110.8Y6 Y8 R96 H112 D113 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 AromaticContact CD2-CE2 3.81Å; Y6-Y98 HydrophobicContact CD2-CE2 3.81Å; Y6-Y98 AromaticContact CD2-CZ 3.88Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.14Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 3.13Å; Y6-Y98 PolarHBondContact O-N 3.4Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å; Y8-Y98 HydrophobicContact CD2-CE1 4.24Å; Y8-Y98 AromaticContact CE1-CE1 3.96Å; Y8-Y98 HydrophobicContact CE1-CE1 3.96Å; Y8-Y98 AromaticContact CE2-CE1 3.68Å; Y8-Y98 HydrophobicContact CE2-CE1 3.68Å; Y8-Y98 AromaticContact CZ-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å; R96-Y98 HydrophobicContact CG-CD1 4.21Å; Y98-H112 CarbonylContact C-O 3.46Å; Y98-H112 WeakPolarHBondContact CA-O 3.46Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.22Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.34Å; Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å
99G98.8Very high97.1Very high0 Ų051.9 Ų51.90%029%0.291CS..EExtended strand (participates in β ladder)trans157.4-175-177.800000114.1M4 H112 L159M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.35Å; G99-H112 PolarHBondContact N-O 2.88Å; G99-H112 PolarHBondContact O-N 3.02Å; G99-L159 WeakPolarHBondContact O-CD2 3.19Å
100C98.8Very high97.3Very high0 Ų052.7 Ų52.70%028%0.276CS..EExtended strand (participates in β ladder)trans-133.2146.4-175.151.60000111.4S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.49Å; M4-C100 PolarHBondContact N-O 2.84Å; M4-C100 PolarHBondContact O-N 3.21Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.52Å; C100-R110 WeakPolarHBondContact CA-O 3.33Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 2.77Å; C100-C163 WeakPolarHBondContact SG-CB 3.37Å; C100-C163 PolarHBondContact SG-O 3.2Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å
101D98.6Very high97.5Very high31 Ų3151.8 Ų51.817%0.16627%0.266CS..EExtended strand (participates in β ladder)trans-108.9135.7171.5-53.8-36.5000109.1H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.29Å; S3-D101 WeakPolarHBondContact CB-OD1 3.21Å; R5-D101 IonicContact CZ-OD1 2.64Å; R5-D101 IonicContact NE-OD1 3.52Å; R5-D101 VanDerWaalsContact NH2-CG 3.27Å; R5-D101 IonicContact NH2-OD1 3.74Å; R5-D101 PolarHBondContact NH2-OD1 2.65Å; R5-D101 IonicContact NH2-OD2 2.7Å; R5-D101 PolarHBondContact NH2-OD2 2.91Å; D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 WeakPolarHBondContact O-CB 3.41Å; D101-L109 PolarHBondContact O-N 2.93Å; D101-R110 HydrophobicContact CB-CB 4.42Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 3.4Å; D101-H112 IonicContact OD1-NE2 2.78Å; D101-H112 IonicContact OD2-CD2 3.02Å; D101-H112 IonicContact OD2-CE1 3.69Å; D101-H112 IonicContact OD2-NE2 3.97Å; D101-H112 PolarHBondContact OD2-NE2 2.85Å
102L98.3Very high97.6Very high4 Ų449.4 Ų49.42%0.02125%0.247CC..EExtended strand (participates in β ladder)trans-107.5136.1174.1-55.2-176.9000111.2S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.46Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.33Å; H2-L102 PolarHBondContact N-O 2.81Å; H2-L102 VanDerWaalsContact N-O 3.12Å; H2-L102 PolarHBondContact O-N 3.13Å; L102-R107 CarbonylContact C-O 3.53Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.5Å; L102-V164 HydrophobicContact CD1-CG1 4.42Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.78Å; L102-V164 HydrophobicContact CD2-CG2 3.89Å; L102-L167 HydrophobicContact CD1-CB 4.27Å; L102-L167 HydrophobicContact CD1-CD2 3.68Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.26Å; L102-R168 HydrophobicContact CD1-CG 3.98Å
103G97.1Very high97.6Very high8 Ų848.8 Ų48.88%0.08224%0.244CC..  trans-67.3172.8168.700000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 2.88Å; G103-G106 WeakPolarHBondContact O-CA 3.36Å; G103-G106 PolarHBondContact O-N 2.67Å; G103-R107 PolarHBondContact N-O 3.35Å
104P94.1Very high97.6Very high123 Ų12350.5 Ų50.580%0.79925%0.251SS*.THydrogen-bonded Turntrans-59.5-24174.9-2334.3000114G106P104-G106 PolarHBondContact O-N 2.88Å
105D93.7Very high97.6Very high110 Ų11050.6 Ų50.659%0.58825%0.253SS*.THydrogen-bonded Turntrans-80.52174.366.5-12.1000113.2G103 R107G103-D105 PolarHBondContact O-N 2.88Å; D105-R107 PolarHBondContact O-N 3.28Å; D105-R107 WeakPolarHBondContact OD1-CB 3.37Å; D105-R107 PolarHBondContact OD1-N 2.91Å; D105-R107 WeakPolarHBondContact OD2-CD 3.2Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å
106G92.4Very high97.6Very high20 Ų2047.4 Ų47.421%0.20624%0.241CC..SBendtrans71.97.4-178.600000114.2G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.36Å; G103-G106 PolarHBondContact O-N 2.67Å; P104-G106 PolarHBondContact O-N 2.88Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 2.86Å; G106-R168 VanDerWaalsContact O-NE 3.07Å; G106-R168 PolarHBondContact O-NH2 2.8Å
107R96.2Very high97.6Very high170 Ų17045.7 Ų45.764%0.64224%0.235SC*.SBendtrans-86.2155.1177.1-59.9-176.675.6107.9-0.2110.8L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.53Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.5Å; G103-R107 PolarHBondContact N-O 3.35Å; D105-R107 PolarHBondContact O-N 3.28Å; D105-R107 WeakPolarHBondContact OD1-CB 3.37Å; D105-R107 PolarHBondContact OD1-N 2.91Å; D105-R107 WeakPolarHBondContact OD2-CD 3.2Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å; R107-L109 PolarHBondContact O-N 2.9Å; R107-L109 VanDerWaalsContact O-N 3.15Å
108L98.1Very high97.6Very high54 Ų5447.7 Ų47.728%0.28325%0.246SC..EExtended strand (participates in β ladder)trans-57.7120174.2-177.170.6000109.5C100 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-L129 HydrophobicContact CD2-CD1 4.31Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L108-V164 HydrophobicContact CB-CG2 4.03Å; L108-V164 HydrophobicContact CD1-CG2 4.08Å
109L97.9Very high97.6Very high123 Ų12349.6 Ų49.664%0.64427%0.271SS*.EExtended strand (participates in β ladder)trans-92.1-44.3171.8179.763000110.4D101 R107D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 WeakPolarHBondContact O-CB 3.41Å; D101-L109 PolarHBondContact O-N 2.93Å; R107-L109 PolarHBondContact O-N 2.9Å; R107-L109 VanDerWaalsContact O-N 3.15Å
110R97.8Very high97.6Very high102 Ų10257.3 Ų57.339%0.38530%0.304SS..EExtended strand (participates in β ladder)trans-156.6137.1-177.7-170.5174.3174.6132.26.1111.8C100 D101 H112 E127C100-R110 CarbonylContact C-O 3.52Å; C100-R110 WeakPolarHBondContact CA-O 3.33Å; D101-R110 HydrophobicContact CB-CB 4.42Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 3.4Å; R110-H112 WeakPolarHBondContact CD-CE1 3.35Å; R110-H112 WeakPolarHBondContact CD-NE2 2.83Å; R110-H112 VanDerWaalsContact CG-NE2 3.34Å; R110-H112 WeakPolarHBondContact CG-NE2 3.45Å; R110-H112 PolarHBondContact NE-CE1 3.35Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.47Å; R110-E127 IonicContact NH1-OE1 3.58Å; R110-E127 PolarHBondContact NH1-OE1 2.81Å; R110-E127 IonicContact NH1-OE2 3.42Å; R110-E127 IonicContact NH2-OE1 2.72Å; R110-E127 PolarHBondContact NH2-OE1 2.62Å
111G98.6Very high97.6Very high5 Ų563.7 Ų63.75%0.05234%0.339CS..EExtended strand (participates in β ladder)trans-101.5151.9168.100000111.1
112H98.6Very high97.6Very high25 Ų2563.6 Ų63.612%0.11634%0.336CS..EExtended strand (participates in β ladder)trans-138.1138.2-176.6-58.4-108.9000110.6R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH1-CD2 2.87Å; R5-H112 PolarHBondContact NH1-ND1 3.34Å; R5-H112 VanDerWaalsContact NH1-ND1 3.14Å; R5-H112 PolarHBondContact NH2-CD2 3.25Å; R5-H112 PolarHBondContact NH2-CE1 2.85Å; R5-H112 PolarHBondContact NH2-NE2 3.18Å; M97-H112 HydrophobicContact CE-CB 4.04Å; M97-H112 HydrophobicContact SD-CB 4.23Å; Y98-H112 CarbonylContact C-O 3.46Å; Y98-H112 WeakPolarHBondContact CA-O 3.46Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.22Å; G99-H112 PolarHBondContact N-O 2.88Å; G99-H112 PolarHBondContact O-N 3.02Å; D101-H112 IonicContact OD1-NE2 2.78Å; D101-H112 IonicContact OD2-CD2 3.02Å; D101-H112 IonicContact OD2-CE1 3.69Å; D101-H112 IonicContact OD2-NE2 3.97Å; D101-H112 PolarHBondContact OD2-NE2 2.85Å; R110-H112 WeakPolarHBondContact CD-CE1 3.35Å; R110-H112 WeakPolarHBondContact CD-NE2 2.83Å; R110-H112 VanDerWaalsContact CG-NE2 3.34Å; R110-H112 WeakPolarHBondContact CG-NE2 3.45Å; R110-H112 PolarHBondContact NE-CE1 3.35Å
113D98.8Very high97.6Very high3 Ų363.7 Ų63.72%0.01634%0.337CS..EExtended strand (participates in β ladder)trans-153.3111.8166.1-173.776.2000108.4R96 M97 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.64Å; R96-D113 IonicContact NE-OD1 2.95Å; R96-D113 PolarHBondContact NE-OD1 2.88Å; R96-D113 IonicContact NE-OD2 3.31Å; R96-D113 IonicContact NH2-OD1 3.94Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; R96-D113 IonicContact NH2-OD2 2.64Å; M97-D113 WeakPolarHBondContact O-CA 3.13Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.34Å; D113-A124 CarbonylContact O-C 3.59Å; D113-A124 WeakPolarHBondContact O-CA 3.42Å; D113-L125 HydrophobicContact CB-CB 3.87Å; D113-L125 HydrophobicContact CB-CD2 4.14Å; D113-L125 PolarHBondContact O-N 3.38Å; D113-L155 HydrophobicContact CB-CD1 4.13Å
114Q98.8Very high97.7Very high91 Ų9164.7 Ų64.743%0.42534%0.344SS..EExtended strand (participates in β ladder)trans-141.6143.2-179.768.4-167.515.800110.8R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.51Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.15Å; M97-Q114 HydrophobicContact CB-CG 4.14Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.85Å; M97-Q114 PolarHBondContact N-O 3.4Å; M97-Q114 PolarHBondContact O-N 3.21Å; Q114-I123 WeakPolarHBondContact CA-O 3.35Å; Q114-A124 HydrophobicContact CB-CB 3.9Å
115S98.8Very high97.9Very high17 Ų1759.5 Ų59.512%0.11931%0.31CS..EExtended strand (participates in β ladder)trans-124.9147.6179-580000111Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.53Å; Q95-S115 WeakPolarHBondContact O-CA 3.16Å; S115-Y122 WeakPolarHBondContact O-CB 3.48Å; S115-Y122 PolarHBondContact O-N 3.25Å; S115-I123 PolarHBondContact N-O 3.36Å; S115-I123 PolarHBondContact O-N 2.89Å
116A98.9Very high98.1Very high17 Ų1756.3 Ų56.314%0.1429%0.293CS..EExtended strand (participates in β ladder)trans-127.3150.5176.200000110.5I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.48Å; Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 2.87Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.5Å; A116-K120 WeakPolarHBondContact CB-O 3.42Å
117Y98.8Very high98.4Very high15 Ų1561.8 Ų61.86%0.05931%0.313CS..EExtended strand (participates in β ladder)trans-126.3126.5174-174.2-121.6000109.8L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.48Å; A80-Y117 HydrophobicContact CB-CD2 4.07Å; A80-Y117 HydrophobicContact CB-CE1 4.09Å; A80-Y117 HydrophobicContact CB-CE2 3.59Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.39Å; Y84-Y117 HydrophobicContact CD2-CE1 3.39Å; Y84-Y117 AromaticContact CE2-CD1 3.34Å; Y84-Y117 HydrophobicContact CE2-CD1 3.34Å; Y84-Y117 AromaticContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CG 4.24Å; Y84-Y117 HydrophobicContact CG-CE1 4.2Å; Q86-Y117 PolarHBondContact OE1-OH 3.21Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.39Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.84Å; H92-Y117 PolarHBondContact ND1-OH 2.85Å; I93-Y117 WeakPolarHBondContact O-CA 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 3.36Å; I94-Y117 HydrophobicContact CD1-CD2 4.47Å; I94-Y117 HydrophobicContact CG1-CD2 3.61Å; I94-Y117 HydrophobicContact CG1-CE2 4.08Å; Y117-G119 PolarHBondContact O-N 2.98Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 2.92Å; Y117-K120 PolarHBondContact O-N 2.79Å
118D98.4Very high98.5Very high65 Ų6557.6 Ų57.635%0.34830%0.303SS..THydrogen-bonded Turntrans48.740.6-176.1-65.3-20.6000113.4H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.5Å; H92-D118 WeakPolarHBondContact CB-OD1 3.48Å; H92-D118 IonicContact CE1-OD2 2.91Å; H92-D118 IonicContact CG-OD1 3.99Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 2.99Å; H92-D118 IonicContact ND1-OD2 3.73Å; H92-D118 PolarHBondContact ND1-OD2 2.74Å; I93-D118 PolarHBondContact N-OD1 2.99Å; I93-D118 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.22Å
119G97.8Very high98.5Very high58 Ų5855.5 Ų55.560%0.59829%0.292SS*.THydrogen-bonded Turntrans78.26.4177.100000115.4Y117Y117-G119 PolarHBondContact O-N 2.98Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.6Very high98.5Very high162 Ų16253 Ų5370%0.70429%0.285SS*.EExtended strand (participates in β ladder)trans-112.4147.5174.8-63.1-176.9-179.1179.30111A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.5Å; A116-K120 WeakPolarHBondContact CB-O 3.42Å; Y117-K120 PolarHBondContact N-O 2.92Å; Y117-K120 PolarHBondContact O-N 2.79Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.22Å; K120-Y122 PolarHBondContact O-N 3.01Å
121D98.8Very high98.6Very high135 Ų13549.9 Ų49.972%0.72228%0.279SS*.EExtended strand (participates in β ladder)trans-53.6137175-66.4-12.6000110.6A135D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.32Å
122Y98.8Very high98.6Very high29 Ų2950.1 Ų50.111%0.11428%0.278CS..EExtended strand (participates in β ladder)trans-114.8-63.5178.3-178.5-110.3000110.4Y83 Y84 S115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.2Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.45Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; S115-Y122 WeakPolarHBondContact O-CB 3.48Å; S115-Y122 PolarHBondContact O-N 3.25Å; K120-Y122 PolarHBondContact O-N 3.01Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.27Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 3.2Å; Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.42Å; Y122-A139 HydrophobicContact CE2-CB 3.71Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.25Å; Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 3.44Å
123I98.8Very high98.6Very high5 Ų552.8 Ų52.83%0.02630%0.296CS..EExtended strand (participates in β ladder)trans-150.7141.8179.7-161.5171.3000110.2Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.35Å; S115-I123 PolarHBondContact N-O 3.36Å; S115-I123 PolarHBondContact O-N 2.89Å; I123-W132 HydrophobicContact CD1-CB 4.34Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CG1-CB 4.41Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; I123-T133 WeakPolarHBondContact CA-O 3.46Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; I123-Q143 HydrophobicContact CD1-CB 3.94Å; I123-W146 HydrophobicContact CD1-CE3 4.02Å; I123-W146 HydrophobicContact CD1-CZ3 4.25Å; I123-W146 HydrophobicContact CG2-CH2 4.11Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å
124A98.9Very high98.6Very high29 Ų2953.8 Ų53.824%0.2431%0.305CS..EExtended strand (participates in β ladder)trans-134.9139.9177.900000111.6D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.59Å; D113-A124 WeakPolarHBondContact O-CA 3.42Å; Q114-A124 HydrophobicContact CB-CB 3.9Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 3.47Å
125L98.9Very high98.6Very high15 Ų1552.2 Ų52.28%0.07931%0.308CS..EExtended strand (participates in β ladder)trans-72.7128.7168.7-175.867.9000108.6D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.87Å; D113-L125 HydrophobicContact CB-CD2 4.14Å; D113-L125 PolarHBondContact O-N 3.38Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.94Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-A152 HydrophobicContact CD1-CB 3.92Å; L125-L155 HydrophobicContact CD2-CB 4.15Å; L125-L155 HydrophobicContact CD2-CD1 4.32Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å
126N98.8Very high98.5Very high43 Ų4354 Ų5423%0.2332%0.316CS..  trans-73.5164.1-180-67.2-27.4000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.18Å; N126-D128 VanDerWaalsContact O-N 3.09Å; N126-L129 PolarHBondContact O-N 3.49Å; N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.41Å; N126-S131 PolarHBondContact N-O 2.91Å; N126-S131 PolarHBondContact ND2-OG 2.85Å; N126-W132 PolarHBondContact ND2-N 2.85Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 PolarHBondContact OD1-OG1 3.39Å
127E97.8Very high98.5Very high134 Ų13458.5 Ų58.563%0.62634%0.341SS*.THydrogen-bonded Turntrans-59.6-22.9-178.6-68-179.8-159.300113.8R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.47Å; R110-E127 IonicContact NH1-OE1 3.58Å; R110-E127 PolarHBondContact NH1-OE1 2.81Å; R110-E127 IonicContact NH1-OE2 3.42Å; R110-E127 IonicContact NH2-OE1 2.72Å; R110-E127 PolarHBondContact NH2-OE1 2.62Å; E127-L129 PolarHBondContact O-N 3.5Å
128D98Very high98.5Very high82 Ų8258 Ų5844%0.43934%0.34SS..THydrogen-bonded Turntrans-71.7-7.4174.867.822.7000113.9N126 S130 S131N126-D128 PolarHBondContact O-N 3.18Å; N126-D128 VanDerWaalsContact O-N 3.09Å; D128-S130 PolarHBondContact O-N 2.78Å; D128-S130 WeakPolarHBondContact OD1-CA 3.12Å; D128-S130 PolarHBondContact OD1-N 3.18Å; D128-S130 PolarHBondContact OD1-OG 2.88Å; D128-S130 PolarHBondContact OD2-OG 2.83Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.45Å; D128-S131 PolarHBondContact OD1-OG 2.95Å; D128-S131 WeakPolarHBondContact OD2-CB 3.4Å; D128-S131 PolarHBondContact OD2-OG 3.03Å
129L98.4Very high98.5Very high10 Ų1054.9 Ų54.95%0.05232%0.324CS..SBendtrans53.829.6-177.2-52.3-176.7000113.9L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.31Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; N126-L129 PolarHBondContact O-N 3.49Å; E127-L129 PolarHBondContact O-N 3.5Å; L129-R156 HydrophobicContact CB-CB 4.14Å; L129-R156 HydrophobicContact CB-CG 4.05Å; L129-R156 HydrophobicContact CD1-CG 4.33Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; L129-E160 HydrophobicContact CD1-CG 4.32Å
130S98.1Very high98.5Very high71 Ų7155.7 Ų55.750%0.49731%0.312SS..SBendtrans-141.5-24.4-174.463.50000113.7D128D128-S130 PolarHBondContact O-N 2.78Å; D128-S130 WeakPolarHBondContact OD1-CA 3.12Å; D128-S130 PolarHBondContact OD1-N 3.18Å; D128-S130 PolarHBondContact OD1-OG 2.88Å; D128-S130 PolarHBondContact OD2-OG 2.83Å
131S98.4Very high98.5Very high36 Ų3651 Ų5125%0.25229%0.294SS..  trans-120.1164.718070.40000112.1N126 D128N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.41Å; N126-S131 PolarHBondContact N-O 2.91Å; N126-S131 PolarHBondContact ND2-OG 2.85Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 3.45Å; D128-S131 PolarHBondContact OD1-OG 2.95Å; D128-S131 WeakPolarHBondContact OD2-CB 3.4Å; D128-S131 PolarHBondContact OD2-OG 3.03Å
132W98.8Very high98.5Very high11 Ų1145.2 Ų45.24%0.04226%0.264CS..EExtended strand (participates in β ladder)trans-123146-174.6-61.394000111.3I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.34Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CG1-CB 4.41Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.94Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; N126-W132 PolarHBondContact ND2-N 2.85Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.92Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.49Å; W132-W146 AromaticContact CE2-CE3 3.74Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.38Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.93Å; W132-W146 HydrophobicContact CZ2-CZ3 3.93Å; W132-W146 AromaticContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CE3 3.51Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-V151 HydrophobicContact CZ2-CB 4.34Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; W132-L155 HydrophobicContact CH2-CD1 3.35Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.41Å
133T98.8Very high98.5Very high80 Ų8045.8 Ų45.849%0.49127%0.267SS..EExtended strand (participates in β ladder)trans-108.2115.7164.7-65.10000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.46Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 3.47Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 PolarHBondContact OD1-OG1 3.39Å
134A98.7Very high98.5Very high24 Ų2453.1 Ų53.120%0.19830%0.295CS..EExtended strand (participates in β ladder)trans-95.7132.9174.300000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.38Å
135A98.6Very high98.5Very high59 Ų5957.3 Ų57.349%0.48831%0.308SS..SBendtrans-75.4-30.4-175.700000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.27Å
136D98.4Very high98.5Very high55 Ų5560 Ų6029%0.29432%0.316SS..SBendtrans-151.8-175.6-178.76724.8000113.3Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 2.99Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.33Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 WeakPolarHBondContact OD1-CB 2.96Å; D136-A138 PolarHBondContact OD1-N 3.32Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 2.91Å; D136-Q140 WeakPolarHBondContact O-CG 3.18Å; D136-Q140 PolarHBondContact O-N 3.42Å
137T98.2Very high98.5Very high110 Ų11062.3 Ų62.368%0.67533%0.326SS*.Hα-helixtrans-65.1-28.5-179.251.30000113.7
138A98Very high98.5Very high4 Ų460.2 Ų60.23%0.03333%0.331CS..Hα-helixtrans-71.6-45.6175.500000110Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 4Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 3.2Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.33Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 WeakPolarHBondContact OD1-CB 2.96Å; D136-A138 PolarHBondContact OD1-N 3.32Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.18Å; A138-I141 VanDerWaalsContact O-CB 3.31Å; A138-I141 WeakPolarHBondContact O-CB 3.35Å; A138-I141 PolarHBondContact O-N 3.45Å
139A98.5Very high98.5Very high0 Ų059 Ų590%033%0.333CS..Hα-helixtrans-61.2-33.9174.600000113.1Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.42Å; Y122-A139 HydrophobicContact CE2-CB 3.71Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.25Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 2.91Å; A139-I141 PolarHBondContact O-N 3.13Å; A139-T142 WeakPolarHBondContact O-CA 3.25Å; A139-T142 WeakPolarHBondContact O-CB 3.26Å; A139-T142 PolarHBondContact O-N 2.99Å; A139-Q143 PolarHBondContact O-N 3.39Å
140Q98.8Very high98.5Very high75 Ų7566.1 Ų66.135%0.3536%0.359SS..Hα-helixtrans-60.5-28.9173.9-75.1173.57.900112.9A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3.18Å; D136-Q140 PolarHBondContact O-N 3.42Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.18Å; Q140-Q143 PolarHBondContact O-N 3.19Å; Q140-R144 WeakPolarHBondContact O-CG 3.16Å; Q140-R144 PolarHBondContact O-N 3.47Å; Q140-R144 VanDerWaalsContact O-N 3.12Å
141I98.5Very high98.5Very high63 Ų6364.1 Ų64.132%0.32334%0.344SS..Hα-helixtrans-66.4-42.8173.8-57.3170000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.09Å; Y83-I141 HydrophobicContact CG-CD1 4.41Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.42Å; A138-I141 VanDerWaalsContact O-CB 3.31Å; A138-I141 WeakPolarHBondContact O-CB 3.35Å; A138-I141 PolarHBondContact O-N 3.45Å; A139-I141 PolarHBondContact O-N 3.13Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 2.76Å
142T98.5Very high98.5Very high15 Ų1562.8 Ų62.89%0.09234%0.335CS..Hα-helixtrans-64.3-46.4174.3-68.20000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 3.44Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; A139-T142 WeakPolarHBondContact O-CA 3.25Å; A139-T142 WeakPolarHBondContact O-CB 3.26Å; A139-T142 PolarHBondContact O-N 2.99Å; T142-R144 PolarHBondContact O-N 3.34Å; T142-K145 WeakPolarHBondContact O-CB 3.43Å; T142-K145 PolarHBondContact O-N 3.05Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.38Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.47Å; T142-W146 PolarHBondContact O-N 3.42Å
143Q98.8Very high98.5Very high40 Ų4067.3 Ų67.319%0.18736%0.357CS..Hα-helixtrans-51.8-53178.2175.4174.49.100111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.94Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.92Å; A134-Q143 HydrophobicContact CB-CB 4.38Å; A139-Q143 PolarHBondContact O-N 3.39Å; Q140-Q143 PolarHBondContact O-N 3.19Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.21Å; Q143-W146 PolarHBondContact O-N 3.35Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.23Å; Q143-E147 PolarHBondContact NE2-OE1 3.07Å; Q143-E147 WeakPolarHBondContact O-CG 3.42Å; Q143-E147 PolarHBondContact O-N 2.93Å
144R98.8Very high98.5Very high160 Ų16069.7 Ų69.760%0.60436%0.362SS*.Hα-helixtrans-58.6-39.6-179.9-68.6171.1-165.9159.46.4112.7Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.16Å; Q140-R144 PolarHBondContact O-N 3.47Å; Q140-R144 VanDerWaalsContact O-N 3.12Å; T142-R144 PolarHBondContact O-N 3.34Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.26Å
145K98.4Very high98.5Very high117 Ų11769.6 Ų69.651%0.50936%0.358SS..Hα-helixtrans-65.7-42.4176.3-71.9176.9176.4-178.90111.4Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.46Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 2.76Å; T142-K145 WeakPolarHBondContact O-CB 3.43Å; T142-K145 PolarHBondContact O-N 3.05Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.21Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.35Å
146W98.6Very high98.5Very high70 Ų7072 Ų7227%0.26536%0.355SS..Hα-helixtrans-70.9-37.1-178.9-76.38.6000112.7I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.02Å; I123-W146 HydrophobicContact CD1-CZ3 4.25Å; I123-W146 HydrophobicContact CG2-CH2 4.11Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.49Å; W132-W146 AromaticContact CE2-CE3 3.74Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.38Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.93Å; W132-W146 HydrophobicContact CZ2-CZ3 3.93Å; W132-W146 AromaticContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CE3 3.51Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.38Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.47Å; T142-W146 PolarHBondContact O-N 3.42Å; Q143-W146 PolarHBondContact O-N 3.35Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.06Å; W146-R150 PolarHBondContact O-N 3.19Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.47Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CG-CB 4.07Å; W146-V151 HydrophobicContact CG-CG1 4.32Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 3.33Å
147E98.6Very high98.5Very high93 Ų9372.4 Ų72.444%0.43537%0.366SS..Hα-helixtrans-64-48.3172-72.4169.2172.100111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.23Å; Q143-E147 PolarHBondContact NE2-OE1 3.07Å; Q143-E147 WeakPolarHBondContact O-CG 3.42Å; Q143-E147 PolarHBondContact O-N 2.93Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.88Å; E147-R150 PolarHBondContact O-N 2.95Å; E147-R150 VanDerWaalsContact O-N 3.1Å
148A98.6Very high98.5Very high89 Ų8969.9 Ų69.974%0.73634%0.344SS*.Hα-helixtrans-60.6-34.8177.200000112.8R144R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.26Å
149A98.4Very high98.5Very high58 Ų5869.8 Ų69.848%0.47934%0.343SS..THydrogen-bonded Turntrans-91.74.9178.500000114.2K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.35Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.06Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.88Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.43Å
150R98.3Very high98.5Very high159 Ų15974.1 Ų74.160%0.636%0.363SS*.THydrogen-bonded Turntrans51.440.5-179.3-63.3175.3173.6-116.54.6113.5W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.19Å; E147-R150 PolarHBondContact O-N 2.95Å; E147-R150 VanDerWaalsContact O-N 3.1Å; R150-A152 PolarHBondContact O-N 2.87Å; R150-E153 HydrophobicContact CB-CG 4.25Å; R150-E153 WeakPolarHBondContact CD-OE1 3.44Å; R150-E153 IonicContact CZ-OE1 2.74Å; R150-E153 IonicContact NE-OE1 3.98Å; R150-E153 IonicContact NH1-OE1 3.83Å; R150-E153 PolarHBondContact NH1-OE1 3.31Å; R150-E153 IonicContact NH1-OE2 3.62Å; R150-E153 PolarHBondContact O-N 2.64Å
151V98.6Very high98.5Very high29 Ų2971.5 Ų71.518%0.17636%0.357CS..Hα-helixtrans-62.2-33.6-177.41760000111.8W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.34Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.47Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CG-CB 4.07Å; W146-V151 HydrophobicContact CG-CG1 4.32Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 3.33Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.43Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 2.84Å; V151-Q154 PolarHBondContact O-N 3.46Å; V151-L155 HydrophobicContact CG1-CD1 4.18Å; V151-L155 HydrophobicContact CG1-CG 4.43Å; V151-L155 PolarHBondContact O-N 3.43Å; V151-L155 VanDerWaalsContact O-N 3.13Å
152A98.6Very high98.5Very high7 Ų772.7 Ų72.76%0.05836%0.363CS..Hα-helixtrans-59.8-36.6177.600000112.5L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.92Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; R150-A152 PolarHBondContact O-N 2.87Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.38Å; A152-L155 PolarHBondContact O-N 2.97Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 3.04Å
153E98.4Very high98.5Very high107 Ų10772 Ų7250%0.536%0.359SS..Hα-helixtrans-64.3-38.3178.1-63175.7-162.500111.7R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.25Å; R150-E153 WeakPolarHBondContact CD-OE1 3.44Å; R150-E153 IonicContact CZ-OE1 2.74Å; R150-E153 IonicContact NE-OE1 3.98Å; R150-E153 IonicContact NH1-OE1 3.83Å; R150-E153 PolarHBondContact NH1-OE1 3.31Å; R150-E153 IonicContact NH1-OE2 3.62Å; R150-E153 PolarHBondContact O-N 2.64Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 2.84Å; E153-A157 WeakPolarHBondContact O-CB 3.32Å; E153-A157 PolarHBondContact O-N 3.35Å
154Q98.1Very high98.5Very high129 Ų12970.4 Ų70.460%0.60335%0.352SS*.Hα-helixtrans-67.8-43177.3-60.6174.744.200111.5V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.46Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.38Å; Q154-A157 PolarHBondContact O-N 3.37Å; Q154-Y158 PolarHBondContact O-N 2.87Å
155L98.4Very high98.5Very high23 Ų2368.4 Ų68.412%0.1235%0.349CS..Hα-helixtrans-67-42.1177.1-68.8173.9000111.5R96 D113 L125 W132 V151 A152 A157 Y158 L159R96-L155 VanDerWaalsContact NH2-CD2 3.34Å; D113-L155 HydrophobicContact CB-CD1 4.13Å; L125-L155 HydrophobicContact CD2-CB 4.15Å; L125-L155 HydrophobicContact CD2-CD1 4.32Å; W132-L155 HydrophobicContact CH2-CD1 3.35Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.41Å; V151-L155 HydrophobicContact CG1-CD1 4.18Å; V151-L155 HydrophobicContact CG1-CG 4.43Å; V151-L155 PolarHBondContact O-N 3.43Å; V151-L155 VanDerWaalsContact O-N 3.13Å; A152-L155 PolarHBondContact O-N 2.97Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.98Å; L155-Y158 PolarHBondContact O-N 3.49Å; L155-L159 WeakPolarHBondContact O-CB 3.42Å; L155-L159 WeakPolarHBondContact O-CG 3.45Å; L155-L159 PolarHBondContact O-N 3.28Å
156R98.6Very high98.4Very high108 Ų10866.5 Ų66.541%0.40834%0.339SS..Hα-helixtrans-57.2-47.3174.2-178.7-179.9174.2162.413.1111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.14Å; L129-R156 HydrophobicContact CB-CG 4.05Å; L129-R156 HydrophobicContact CD1-CG 4.33Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 3.04Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.25Å; R156-L159 PolarHBondContact O-N 3.07Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.11Å; R156-E160 IonicContact CZ-OE1 3.04Å; R156-E160 IonicContact CZ-OE2 3.97Å; R156-E160 IonicContact NE-OE1 3.97Å; R156-E160 PolarHBondContact NE-OE1 3.17Å; R156-E160 IonicContact NE-OE2 2.99Å; R156-E160 PolarHBondContact NE-OE2 3.29Å; R156-E160 IonicContact NH2-OE1 3.36Å; R156-E160 PolarHBondContact NH2-OE1 3.05Å; R156-E160 IonicContact NH2-OE2 2.75Å; R156-E160 WeakPolarHBondContact O-CB 3.36Å; R156-E160 PolarHBondContact O-N 3.33Å
157A98.6Very high98.4Very high64 Ų6463.1 Ų63.153%0.52933%0.326SS..Hα-helixtrans-58.4-39.9177.700000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.32Å; E153-A157 PolarHBondContact O-N 3.35Å; Q154-A157 PolarHBondContact O-N 3.37Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.98Å; A157-G161 PolarHBondContact O-N 3.36Å; A157-G161 VanDerWaalsContact O-N 3.13Å
158Y98.5Very high98.4Very high58 Ų5864.6 Ų64.623%0.22733%0.328CS..Hα-helixtrans-67.3-47.9173.4169.5-98.5000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å; Q154-Y158 PolarHBondContact O-N 2.87Å; L155-Y158 PolarHBondContact O-N 3.49Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.25Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-G161 PolarHBondContact O-N 3.05Å; Y158-L162 HydrophobicContact CD2-CB 3.89Å; Y158-L162 HydrophobicContact CD2-CD1 4.46Å; Y158-L162 HydrophobicContact CE2-CB 4.12Å; Y158-L162 PolarHBondContact O-N 3.02Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 HydrophobicContact CE2-CB 4.45Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.85Å
159L98.7Very high98.4Very high1 Ų165.6 Ų65.61%0.00531%0.313CS..Hα-helixtrans-68.3-36.8-174.2-71.5170.6000112.8G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.19Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; L155-L159 WeakPolarHBondContact O-CB 3.42Å; L155-L159 WeakPolarHBondContact O-CG 3.45Å; L155-L159 PolarHBondContact O-N 3.28Å; R156-L159 PolarHBondContact O-N 3.07Å; L159-V164 WeakPolarHBondContact O-CG2 3.41Å
160E98.3Very high98.3Very high91 Ų9162.9 Ų62.943%0.42529%0.29SS..Hα-helixtrans-83.4-22.9176.8-69.1179.6156.600113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L129-E160 HydrophobicContact CD1-CG 4.32Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.11Å; R156-E160 IonicContact CZ-OE1 3.04Å; R156-E160 IonicContact CZ-OE2 3.97Å; R156-E160 IonicContact NE-OE1 3.97Å; R156-E160 PolarHBondContact NE-OE1 3.17Å; R156-E160 IonicContact NE-OE2 2.99Å; R156-E160 PolarHBondContact NE-OE2 3.29Å; R156-E160 IonicContact NH2-OE1 3.36Å; R156-E160 PolarHBondContact NH2-OE1 3.05Å; R156-E160 IonicContact NH2-OE2 2.75Å; R156-E160 WeakPolarHBondContact O-CB 3.36Å; R156-E160 PolarHBondContact O-N 3.33Å
161G98.3Very high98.3Very high20 Ų2056 Ų5621%0.20627%0.265CS..THydrogen-bonded Turntrans-107.3-99-178.500000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.36Å; A157-G161 VanDerWaalsContact O-N 3.13Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-G161 PolarHBondContact O-N 3.05Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact O-N 3.13Å; G161-V164 WeakPolarHBondContact O-CB 3.31Å; G161-V164 PolarHBondContact O-N 2.98Å; G161-E165 PolarHBondContact O-N 2.97Å
162L98.1Very high98.2Very high88 Ų8859.6 Ų59.646%0.46128%0.28SS..Hα-helixtrans-53.3-38.1-170.4-73178.6000114.1Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.89Å; Y158-L162 HydrophobicContact CD2-CD1 4.46Å; Y158-L162 HydrophobicContact CE2-CB 4.12Å; Y158-L162 PolarHBondContact O-N 3.02Å; L162-V164 PolarHBondContact O-N 3.05Å; L162-E165 PolarHBondContact O-N 2.78Å; L162-W166 WeakPolarHBondContact O-CB 3.25Å; L162-W166 PolarHBondContact O-N 2.92Å
163C98.5Very high98Very high0 Ų061.1 Ų61.10%029%0.287CS..Hα-helixtrans-60.7-46.4178.1-169.40000111.5M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 2.77Å; C100-C163 WeakPolarHBondContact SG-CB 3.37Å; C100-C163 PolarHBondContact SG-O 3.2Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 HydrophobicContact CE2-CB 4.45Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.85Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact O-N 3.13Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 3.29Å
164V98.5Very high97.9Very high8 Ų856.1 Ų56.15%0.04826%0.264CS..Hα-helixtrans-65.6-44.2178.5177.70000110.8L102 L108 L159 G161 L162 R168L102-V164 HydrophobicContact CD1-CG1 4.42Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.78Å; L102-V164 HydrophobicContact CD2-CG2 3.89Å; L108-V164 HydrophobicContact CB-CG2 4.03Å; L108-V164 HydrophobicContact CD1-CG2 4.08Å; L159-V164 WeakPolarHBondContact O-CG2 3.41Å; G161-V164 WeakPolarHBondContact O-CB 3.31Å; G161-V164 PolarHBondContact O-N 2.98Å; L162-V164 PolarHBondContact O-N 3.05Å; V164-R168 WeakPolarHBondContact O-CG 3.5Å; V164-R168 PolarHBondContact O-N 2.92Å
165E98.4Very high97.7Very high117 Ų11754.8 Ų54.855%0.54726%0.256SS..Hα-helixtrans-61.3-48.7-179.8-69.9175.4-177.200111.8G161 L162 R168 R169G161-E165 PolarHBondContact O-N 2.97Å; L162-E165 PolarHBondContact O-N 2.78Å; E165-R168 PolarHBondContact O-N 2.91Å; E165-R169 PolarHBondContact O-N 3.39Å; E165-R169 VanDerWaalsContact O-N 3.07Å
166W98.3Very high97.3Very high77 Ų7760.5 Ų60.529%0.29228%0.282SS..Hα-helixtrans-67.7-42179.4-82111.1000112.5M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.43Å; Y58-W166 AromaticContact CD2-CH2 3.47Å; Y58-W166 HydrophobicContact CD2-CH2 3.47Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.47Å; Y58-W166 AromaticContact CD2-CZ2 4Å; Y58-W166 HydrophobicContact CD2-CZ2 4Å; Y58-W166 AromaticContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CZ2 4.16Å; Y58-W166 AromaticContact CE2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CZ3 3.87Å; L162-W166 WeakPolarHBondContact O-CB 3.25Å; L162-W166 PolarHBondContact O-N 2.92Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.19Å; W166-R169 WeakPolarHBondContact O-CB 3.47Å; W166-R169 PolarHBondContact O-N 3.12Å; W166-R169 VanDerWaalsContact O-N 3.16Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.43Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.35Å; W166-Y170 HydrophobicContact CE3-CE1 3.35Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.34Å; W166-Y170 AromaticContact CZ3-CE1 3.72Å; W166-Y170 HydrophobicContact CZ3-CE1 3.72Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.49Å; W166-Y170 PolarHBondContact O-N 3.46Å
167L98.5Very high96.9Very high0 Ų059 Ų590%029%0.286CS..Hα-helixtrans-59.9-43.3176.3174.950.8000111.4H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.41Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.94Å; M4-L167 HydrophobicContact CB-CG 4.22Å; M4-L167 HydrophobicContact CE-CB 4.33Å; M4-L167 HydrophobicContact SD-CB 4.35Å; V27-L167 HydrophobicContact CG1-CD1 3.65Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; L102-L167 HydrophobicContact CD1-CB 4.27Å; L102-L167 HydrophobicContact CD1-CD2 3.68Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.26Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 3.29Å; L167-R169 PolarHBondContact O-N 3.18Å; L167-Y170 PolarHBondContact O-N 3.23Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 3.24Å
168R97.7Very high96.4Very high123 Ų12356.8 Ų56.846%0.46427%0.265SS..Hα-helixtrans-60.8-43.4174.6-72.9174-178.4169.80.2112.3L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.98Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 2.86Å; G106-R168 VanDerWaalsContact O-NE 3.07Å; G106-R168 PolarHBondContact O-NH2 2.8Å; V164-R168 WeakPolarHBondContact O-CG 3.5Å; V164-R168 PolarHBondContact O-N 2.92Å; E165-R168 PolarHBondContact O-N 2.91Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.19Å; R168-L171 PolarHBondContact O-N 3.45Å; R168-E172 PolarHBondContact O-N 3.07Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R97.5Very high95.8Very high110 Ų11058.9 Ų58.942%0.41528%0.277SS..Hα-helixtrans-60.8-45.8176.4177.3174.7172.291-4.9111.5E54 E165 W166 L167 L171 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.96Å; E54-R169 PolarHBondContact OE1-NE 2.87Å; E54-R169 IonicContact OE1-NH2 3.46Å; E54-R169 PolarHBondContact OE1-NH2 3.24Å; E54-R169 VanDerWaalsContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 3.61Å; E54-R169 IonicContact OE2-NE 2.67Å; E54-R169 PolarHBondContact OE2-NE 2.99Å; E54-R169 IonicContact OE2-NH2 3.64Å; E54-R169 PolarHBondContact OE2-NH2 3.11Å; E165-R169 PolarHBondContact O-N 3.39Å; E165-R169 VanDerWaalsContact O-N 3.07Å; W166-R169 WeakPolarHBondContact O-CB 3.47Å; W166-R169 PolarHBondContact O-N 3.12Å; W166-R169 VanDerWaalsContact O-N 3.16Å; L167-R169 PolarHBondContact O-N 3.18Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.48Å; R169-E172 PolarHBondContact O-N 3.47Å; R169-N173 WeakPolarHBondContact O-CB 3.45Å; R169-N173 PolarHBondContact O-N 3.23Å; R169-N173 PolarHBondContact O-OD1 2.94Å
170Y97.6Very high94.8Very high1 Ų168 Ų680%0.00431%0.311CS..Hα-helixtrans-65.8-37.1179.2-61.1-26.5000112.5M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.61Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.38Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.24Å; F32-Y170 AromaticContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CE2-CE2 3.65Å; F32-Y170 AromaticContact CE2-CZ 3.98Å; F32-Y170 HydrophobicContact CZ-CD2 4.27Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å; W50-Y170 HydrophobicContact CE3-CD1 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.23Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.68Å; W50-Y170 HydrophobicContact CZ3-CG 3.68Å; I51-Y170 HydrophobicContact CD1-CD1 3.73Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.39Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.43Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.35Å; W166-Y170 HydrophobicContact CE3-CE1 3.35Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.34Å; W166-Y170 AromaticContact CZ3-CE1 3.72Å; W166-Y170 HydrophobicContact CZ3-CE1 3.72Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.49Å; W166-Y170 PolarHBondContact O-N 3.46Å; L167-Y170 PolarHBondContact O-N 3.23Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; Y170-E172 PolarHBondContact O-N 2.9Å; Y170-N173 PolarHBondContact O-N 2.86Å; Y170-G174 PolarHBondContact O-N 2.62Å
171L97.1Very high92.7Very high14 Ų1472 Ų727%0.07336%0.36CS..Hα-helixtrans-65-36.1174.6-71.8168.6000112.8H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 3.24Å; R168-L171 PolarHBondContact O-N 3.45Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.48Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.47Å; L171-K175 WeakPolarHBondContact O-CB 3.41Å; L171-K175 PolarHBondContact O-N 2.96Å; L171-L178 HydrophobicContact CD2-CB 4.2Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; L171-Q179 PolarHBondContact O-NE2 3.34Å
172E96.4Very high92.4Very high106 Ų10674.6 Ų74.650%0.49537%0.367SS..Hα-helixtrans-71.7-47.3174.1-178.157.2-144.900111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.07Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 3.47Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; Y170-E172 PolarHBondContact O-N 2.9Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.12Å; E172-K175 WeakPolarHBondContact O-CG 3.34Å; E172-K175 PolarHBondContact O-N 3.37Å; E172-K175 IonicContact OE1-NZ 2.79Å; E172-K175 PolarHBondContact OE1-NZ 3.05Å
173N95.8Very high92.1Very high38 Ų3873.9 Ų73.920%0.20336%0.362CS..Hα-helixtrans-59.6-41.7178.7-64.5-8.8000111.5W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.4Å; Q53-N173 PolarHBondContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 3.3Å; E54-N173 PolarHBondContact OE1-ND2 3.14Å; R169-N173 WeakPolarHBondContact O-CB 3.45Å; R169-N173 PolarHBondContact O-N 3.23Å; R169-N173 PolarHBondContact O-OD1 2.94Å; Y170-N173 PolarHBondContact O-N 2.86Å
174G95.5Very high91.8Very high2 Ų278 Ų782%0.02138%0.382CS..THydrogen-bonded Turntrans-98.313.5-176.500000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.62Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.12Å; G174-E176 PolarHBondContact O-N 3.12Å; G174-T177 PolarHBondContact O-N 3.1Å; G174-T177 PolarHBondContact O-OG1 3.29Å; G174-L178 PolarHBondContact O-N 2.74Å
175K93.8Very high91.4Very high101 Ų10182.1 Ų82.144%0.43940%0.402SS..Hα-helixtrans-50.9-38.7-170.467.6-173.3169.7-161.40114.3L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.47Å; L171-K175 WeakPolarHBondContact O-CB 3.41Å; L171-K175 PolarHBondContact O-N 2.96Å; E172-K175 WeakPolarHBondContact O-CG 3.34Å; E172-K175 PolarHBondContact O-N 3.37Å; E172-K175 IonicContact OE1-NZ 2.79Å; E172-K175 PolarHBondContact OE1-NZ 3.05Å; K175-T177 PolarHBondContact O-N 3.37Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.88Å
176E90.3Very high90.9Very high143 Ų14379.9 Ų79.967%0.66839%0.393SS*.Hα-helixtrans-67.2-16.8-179.4-64.9-171.8175.700113.2G174 R180G174-E176 PolarHBondContact O-N 3.12Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 WeakPolarHBondContact O-CG 3.37Å; E176-R180 PolarHBondContact O-NE 3.02Å; E176-R180 PolarHBondContact O-NH2 2.98Å
177T89.6Confident90.4Very high78 Ų7880.1 Ų80.148%0.47940%0.4SS..Hα-helixtrans-116-41-178.455.10000112.8G174 K175G174-T177 PolarHBondContact O-N 3.1Å; G174-T177 PolarHBondContact O-OG1 3.29Å; K175-T177 PolarHBondContact O-N 3.37Å
178L89.7Confident89.9Confident17 Ų1785.9 Ų85.99%0.08943%0.428CS..Hα-helixtrans-85.1-20.7-173.6-61.7173000113.6V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CB-CD2 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.26Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å; W50-L178 HydrophobicContact CD2-CD1 4.5Å; W50-L178 HydrophobicContact CH2-CD1 4.5Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å; L171-L178 HydrophobicContact CD2-CB 4.2Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; G174-L178 PolarHBondContact O-N 2.74Å
179Q85.9Confident89.2Confident101 Ų10183 Ų8347%0.47243%0.426SS..THydrogen-bonded Turntrans-114.922.9-177.6-56.7-176.734.500112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.34Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.88Å; Q179-A181 PolarHBondContact O-N 3.44Å
180R76.8Confident88.6Confident193 Ų19380.8 Ų80.873%0.72843%0.426SS*.  trans-71.7121.2170.4-70.6-168.7179.8-178.76.5109E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 WeakPolarHBondContact O-CG 3.37Å; E176-R180 PolarHBondContact O-NE 3.02Å; E176-R180 PolarHBondContact O-NH2 2.98Å
181A54.1Low87.7Confident175 Ų17588 Ų88100%1.44647%0.465SS*.  trans-70.60170.600000111.6Q179Q179-A181 PolarHBondContact O-N 3.44Å

Retrieved 181 of 181 residues in 959.5 ms (Link to these results)

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