A0A068B107_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B107, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.8Very high98.1Very high98 Ų9837.9 Ų37.969%0.68520%0.202SC*.  0145.50-49.10000106.8V102S1-V102 VanDerWaalsContact CA-O 3.26Å; S1-V102 WeakPolarHBondContact CA-O 3.16Å; S1-V102 WeakPolarHBondContact CB-O 3.48Å
2H97.5Very high98Very high48 Ų4836.3 Ų36.322%0.22220%0.195CC..EExtended strand (participates in β ladder)trans-136.9162.4-176.3-64.7-78.3000110.5D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 2.75Å; H2-D28 IonicContact CG-OD2 3.83Å; H2-D28 IonicContact ND1-OD1 3.2Å; H2-D28 IonicContact ND1-OD2 2.82Å; H2-D28 PolarHBondContact ND1-OD2 3.25Å; H2-D101 CarbonylContact O-C 3.43Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.47Å; H2-V102 PolarHBondContact O-N 2.84Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.45Å; H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.03Å
3S98.4Very high97.8Very high26 Ų2638.7 Ų38.718%0.18220%0.2CC..EExtended strand (participates in β ladder)trans-135.8150.217862.80000111.6V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; S3-D28 PolarHBondContact N-OD1 3.3Å; S3-D28 PolarHBondContact O-N 3.07Å; S3-C100 WeakPolarHBondContact CA-O 3.12Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å
4M98.8Very high97.3Very high2 Ų239.9 Ų39.91%0.0121%0.212CC..EExtended strand (participates in β ladder)trans-123.2129.9165.6-170.9169.162.900108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.4Å; M4-Y6 HydrophobicContact CG-CE2 4.26Å; M4-Y6 HydrophobicContact SD-CE2 4.22Å; M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.24Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.31Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.48Å; M4-C100 PolarHBondContact N-O 3.16Å; M4-C100 PolarHBondContact O-N 2.97Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; M4-W166 HydrophobicContact CE-CB 4.18Å; M4-W166 HydrophobicContact SD-CB 4.49Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.06Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-L167 HydrophobicContact SD-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å
5R98.7Very high96.9Very high57 Ų5743.2 Ų43.222%0.21526%0.259CS..EExtended strand (participates in β ladder)trans-135.8132.8-176.3-63.9-75.5177.291.87.9110.4F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.65Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.24Å; R5-Y26 PolarHBondContact N-O 3.18Å; R5-Y26 PolarHBondContact O-N 2.91Å; R5-M97 WeakPolarHBondContact CD-SD 3.43Å; R5-D101 IonicContact CZ-OD1 3.87Å; R5-D101 IonicContact NE-OD1 2.97Å; R5-D101 IonicContact NH2-OD1 3.59Å; R5-D101 PolarHBondContact NH2-OD1 3.16Å; R5-D101 IonicContact NH2-OD2 2.77Å; R5-D101 PolarHBondContact NH2-OD2 3.18Å; R5-H112 PolarHBondContact NH2-CE1 3.29Å; R5-H112 PolarHBondContact NH2-NE2 2.84Å; R5-H112 VanDerWaalsContact NH2-NE2 3.14Å
6Y98.8Very high96.6Very high11 Ų1153.8 Ų53.84%0.04329%0.293CS..EExtended strand (participates in β ladder)trans-109.4142165.9-73.9-93.4000109.4M4 V24 F32 V33 F66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.4Å; M4-Y6 HydrophobicContact CG-CE2 4.26Å; M4-Y6 HydrophobicContact SD-CE2 4.22Å; Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.26Å; Y6-F32 HydrophobicContact CE1-CZ 4.34Å; Y6-F32 HydrophobicContact CE2-CZ 4.33Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.31Å; Y6-V33 HydrophobicContact CE1-CG2 3.82Å; Y6-F66 AromaticContact CD1-CZ 3.98Å; Y6-F66 HydrophobicContact CD1-CZ 3.98Å; Y6-F66 AromaticContact CE1-CZ 3.88Å; Y6-F66 HydrophobicContact CE1-CZ 3.88Å; Y6-M97 WeakPolarHBondContact O-CA 3.43Å; Y6-Y98 HydrophobicContact CD2-CD2 4.41Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CG-CE1 4.49Å; Y6-Y98 AromaticContact CG-CE2 3.84Å; Y6-Y98 HydrophobicContact CG-CE2 3.84Å; Y6-Y98 AromaticContact CG-CZ 3.73Å; Y6-Y98 PolarHBondContact N-O 2.87Å; Y6-Y98 PolarHBondContact O-N 3.25Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å
7F98.8Very high96.2Very high82 Ų8254 Ų5436%0.3631%0.311SS..EExtended strand (participates in β ladder)trans-125.3112.5176-58.7-95.4000108.7R5 S23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.65Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; F7-S23 WeakPolarHBondContact O-CA 3.43Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.21Å; F7-V24 PolarHBondContact O-N 2.88Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.42Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-S96 WeakPolarHBondContact CA-O 3.1Å; F7-M97 HydrophobicContact CD1-CB 4.02Å; F7-M97 HydrophobicContact CD1-CG 3.7Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.43Å; F7-M97 VanDerWaalsContact CE1-CG 3.43Å; F7-M97 HydrophobicContact CG-CG 4.5Å; F7-M97 HydrophobicContact CZ-CG 4.03Å
8D98.7Very high96.1Very high4 Ų456.4 Ų56.42%0.02132%0.318CS..EExtended strand (participates in β ladder)trans-101.2142.3175.4-62.5-10.8000109.3F21 I22 S23 N69 Q95 S96D8-F21 HydrophobicContact CB-CE2 3.76Å; D8-F21 HydrophobicContact CB-CZ 3.86Å; D8-I22 CarbonylContact C-O 3.54Å; D8-I22 WeakPolarHBondContact CA-O 3.33Å; D8-S23 WeakPolarHBondContact OD1-CB 3.46Å; D8-S23 PolarHBondContact OD1-OG 3.37Å; D8-N69 PolarHBondContact OD2-ND2 3.05Å; D8-Q95 VanDerWaalsContact O-CA 3.29Å; D8-Q95 WeakPolarHBondContact O-CA 3.49Å; D8-S96 WeakPolarHBondContact CB-OG 3.32Å; D8-S96 PolarHBondContact N-O 2.86Å; D8-S96 PolarHBondContact O-N 2.86Å
9T98.8Very high96.1Very high31 Ų3154.6 Ų54.619%0.1931%0.31CS..EExtended strand (participates in β ladder)trans-140.9116.2177.2-64.10000109.7M11 F21 I22 T93 L94 Q95T9-M11 HydrophobicContact CG2-CE 4.32Å; T9-M11 HydrophobicContact CG2-CG 3.95Å; T9-M11 HydrophobicContact CG2-SD 4.26Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.11Å; T9-T93 HydrophobicContact CG2-CG2 3.87Å; T9-L94 WeakPolarHBondContact CA-O 3.18Å; T9-Q95 HydrophobicContact CG2-CG 4.21Å
10A98.6Very high96.2Very high1 Ų155.7 Ų55.71%0.00831%0.308CS..EExtended strand (participates in β ladder)trans-109.5121.3174.700000110.4R20 F21 D73 L77 T93 L94A10-R20 CarbonylContact C-O 3.49Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.46Å; A10-F21 HydrophobicContact CB-CD2 4.27Å; A10-D73 HydrophobicContact CB-CB 3.62Å; A10-L77 HydrophobicContact CB-CD1 3.86Å; A10-T93 CarbonylContact O-C 3.51Å; A10-T93 WeakPolarHBondContact O-CA 3.28Å; A10-L94 HydrophobicContact CB-CB 4.44Å; A10-L94 PolarHBondContact N-O 3.34Å; A10-L94 PolarHBondContact O-N 2.85Å
11M98.4Very high96.3Very high57 Ų5753.1 Ų53.128%0.28129%0.294SS..EExtended strand (participates in β ladder)trans-117.8113.2-176.1-66169.8-73.700110.3T9 P19 R20 I22 T93T9-M11 HydrophobicContact CG2-CE 4.32Å; T9-M11 HydrophobicContact CG2-CG 3.95Å; T9-M11 HydrophobicContact CG2-SD 4.26Å; M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; M11-R20 HydrophobicContact CE-CB 4.16Å; M11-R20 HydrophobicContact CE-CG 4.27Å; M11-R20 PolarHBondContact N-O 2.97Å; M11-R20 PolarHBondContact O-N 3Å; M11-I22 HydrophobicContact CE-CD1 3.92Å; M11-T93 HydrophobicContact CG-CG2 3.93Å
12S97.3Very high96.5Very high18 Ų1849.7 Ų49.713%0.12627%0.268CS..  trans-71.7144.217279.80000110.5S91 H92S12-S91 WeakPolarHBondContact O-CB 3.2Å; S12-S91 PolarHBondContact O-OG 3.43Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 3.19Å
13R94.9Very high96.6Very high68 Ų6847.5 Ų47.526%0.25726%0.258SS..  trans-143.675.1-175.340.2177.8173.4-177.2-2.6110.2G15 R16 E18 R20 D38R13-G15 PolarHBondContact O-N 3.04Å; R13-R16 HydrophobicContact CB-CB 4.25Å; R13-R16 PolarHBondContact O-N 3.44Å; R13-E18 VanDerWaalsContact CZ-O 3.31Å; R13-E18 PolarHBondContact NE-O 2.73Å; R13-E18 PolarHBondContact NH2-O 2.77Å; R13-R20 VanDerWaalsContact NH2-CA 3.32Å; R13-D38 IonicContact CZ-OD1 3.98Å; R13-D38 IonicContact CZ-OD2 2.66Å; R13-D38 IonicContact NH1-OD1 3.72Å; R13-D38 PolarHBondContact NH1-OD1 3.49Å; R13-D38 IonicContact NH1-OD2 2.98Å; R13-D38 PolarHBondContact NH1-OD2 2.93Å; R13-D38 IonicContact NH2-OD1 3.83Å; R13-D38 PolarHBondContact NH2-OD1 3.2Å; R13-D38 IonicContact NH2-OD2 3.68Å; R13-D38 PolarHBondContact NH2-OD2 3.01Å
14P91.1Very high96.6Very high56 Ų5647.4 Ų47.436%0.36426%0.256SS..THydrogen-bonded Turntrans-50133-177.4-26.834.7000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 2.85Å; P14-E88 WeakPolarHBondContact CB-O 3.28Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å; P14-G90 WeakPolarHBondContact CG-O 3.48Å
15G91Very high96.6Very high89 Ų8947.3 Ų47.392%0.91826%0.256SS*.THydrogen-bonded Turntrans74.81.9-178.100000115.7R13R13-G15 PolarHBondContact O-N 3.04Å
16R91.8Very high96.6Very high212 Ų21248 Ų4880%0.826%0.259SS*.SBendtrans-124.723.7179.4-58.3-173.5179.4-1770.3113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.25Å; R13-R16 PolarHBondContact O-N 3.44Å; P14-R16 PolarHBondContact O-N 2.85Å
17G90.7Very high96.6Very high58 Ų5847.4 Ų47.460%0.59826%0.257SS*.SBendtrans95.3-158.8178.800000113.8
18E93.7Very high96.5Very high97 Ų9745.3 Ų45.345%0.45325%0.249SC..SBendtrans-72.2157.3-178-64.3-57.2163.500112.6R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.31Å; R13-E18 PolarHBondContact NE-O 2.73Å; R13-E18 PolarHBondContact NH2-O 2.77Å; E18-R20 PolarHBondContact O-N 2.95Å; E18-R74 VanDerWaalsContact CD-NE 3.35Å; E18-R74 IonicContact OE1-CZ 2.64Å; E18-R74 IonicContact OE1-NE 3.38Å; E18-R74 IonicContact OE1-NH2 3.31Å; E18-R74 PolarHBondContact OE1-NH2 2.94Å; E18-R74 IonicContact OE2-CZ 3.07Å; E18-R74 IonicContact OE2-NE 3.5Å; E18-R74 PolarHBondContact OE2-NE 2.78Å; E18-R74 IonicContact OE2-NH2 3.33Å; E18-R74 PolarHBondContact OE2-NH2 3.31Å; E18-R74 VanDerWaalsContact OE2-NH2 3.07Å
19P95.8Very high96.4Very high23 Ų2352.7 Ų52.715%0.14929%0.289CS..PPolyproline II helixtrans-51.5139.6173.9-26.235.3000112.2M11 R74 L77M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; P19-R74 HydrophobicContact CG-CB 4.33Å; P19-R74 HydrophobicContact CG-CG 4.12Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.86Å
20R97.9Very high96.3Very high75 Ų7553.7 Ų53.728%0.28330%0.295SS..EExtended strand (participates in β ladder)trans-80.3132.7170.6-171.8176.7-178.7179.3-3.6108.4A10 M11 R13 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.49Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.46Å; M11-R20 HydrophobicContact CE-CB 4.16Å; M11-R20 HydrophobicContact CE-CG 4.27Å; M11-R20 PolarHBondContact N-O 2.97Å; M11-R20 PolarHBondContact O-N 3Å; R13-R20 VanDerWaalsContact NH2-CA 3.32Å; E18-R20 PolarHBondContact O-N 2.95Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; R20-D36 IonicContact CZ-OD1 3.8Å; R20-D36 IonicContact CZ-OD2 2.63Å; R20-D36 IonicContact NE-OD1 3.58Å; R20-D36 PolarHBondContact NE-OD1 3.5Å; R20-D36 IonicContact NE-OD2 3.47Å; R20-D36 IonicContact NH2-OD1 3.52Å; R20-D36 PolarHBondContact NH2-OD1 3.44Å; R20-D36 IonicContact NH2-OD2 3.62Å; R20-D36 PolarHBondContact NH2-OD2 2.81Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.5Å; R20-D38 HydrophobicContact CG-CB 4.42Å; R20-D38 IonicContact CZ-OD2 2.94Å; R20-D38 IonicContact NE-OD2 2.8Å; R20-D38 PolarHBondContact NE-OD2 2.92Å
21F98.6Very high96.3Very high2 Ų256.3 Ų56.31%0.00931%0.307CS..EExtended strand (participates in β ladder)trans-114.6131.3172.7177.8-89.1000109.8D8 T9 A10 F35 S37 F66 N69 T70 D73D8-F21 HydrophobicContact CB-CE2 3.76Å; D8-F21 HydrophobicContact CB-CZ 3.86Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; A10-F21 HydrophobicContact CB-CD2 4.27Å; F21-F35 AromaticContact CD1-CD1 3.71Å; F21-F35 HydrophobicContact CD1-CD1 3.71Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.33Å; F21-S37 PolarHBondContact N-OG 2.82Å; F21-S37 PolarHBondContact O-N 3.41Å; F21-S37 PolarHBondContact O-OG 3.09Å; F21-F66 HydrophobicContact CE1-CB 4.18Å; F21-F66 AromaticContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CG 4.47Å; F21-F66 HydrophobicContact CZ-CD1 4.17Å; F21-N69 HydrophobicContact CE1-CB 4.44Å; F21-N69 HydrophobicContact CE2-CB 4.03Å; F21-N69 HydrophobicContact CZ-CB 3.75Å; F21-T70 HydrophobicContact CB-CG2 3.87Å; F21-T70 VanDerWaalsContact CD1-OG1 3.29Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; F21-T70 WeakPolarHBondContact CG-OG1 3.29Å; F21-D73 HydrophobicContact CD2-CB 4.29Å; F21-D73 VanDerWaalsContact CE2-OD2 3.28Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.48Å
22I98.8Very high96.3Very high27 Ų2753.6 Ų53.614%0.13829%0.293CS..EExtended strand (participates in β ladder)trans-127.9134.1174.2-61170.9000107.4D8 T9 M11 R20 V24 F35D8-I22 CarbonylContact C-O 3.54Å; D8-I22 WeakPolarHBondContact CA-O 3.33Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.11Å; M11-I22 HydrophobicContact CE-CD1 3.92Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; I22-V24 HydrophobicContact CG2-CG1 4.34Å; I22-F35 WeakPolarHBondContact CA-O 3.36Å
23S98.8Very high96.4Very high2 Ų252.8 Ų52.81%0.01429%0.288CS..EExtended strand (participates in β ladder)trans-121.9140.8166.9-173.90000109.9F7 D8 R34 F35 F66F7-S23 WeakPolarHBondContact O-CA 3.43Å; D8-S23 WeakPolarHBondContact OD1-CB 3.46Å; D8-S23 PolarHBondContact OD1-OG 3.37Å; S23-R34 CarbonylContact O-C 3.58Å; S23-R34 WeakPolarHBondContact O-CA 3.1Å; S23-F35 PolarHBondContact N-O 2.94Å; S23-F35 PolarHBondContact O-N 3.34Å; S23-F66 VanDerWaalsContact CB-CE1 3.44Å; S23-F66 WeakPolarHBondContact OG-CE1 3.35Å
24V98.9Very high96.5Very high23 Ų2352.6 Ų52.614%0.13929%0.287CS..EExtended strand (participates in β ladder)trans-133.8137.2170.8-64.60000110.1Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.26Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.21Å; F7-V24 PolarHBondContact O-N 2.88Å; I22-V24 HydrophobicContact CG2-CG1 4.34Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.89Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; V24-V33 WeakPolarHBondContact CA-O 3.32Å; V24-R34 HydrophobicContact CG1-CB 4.37Å; V24-R34 HydrophobicContact CG1-CG 4.1Å
25G98.8Very high96.9Very high0 Ų050.1 Ų50.10%027%0.27CS..EExtended strand (participates in β ladder)trans-111.2139.8177.700000111.4R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.24Å; G25-Q31 WeakPolarHBondContact O-CA 3.34Å; G25-Q31 WeakPolarHBondContact O-CG 3.36Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 2.7Å; G25-V33 PolarHBondContact N-O 3.41Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.8Very high97.3Very high71 Ų7146.9 Ų46.928%0.27823%0.232SC..EExtended strand (participates in β ladder)trans-124.9139.4177.2-76.7-100.7000110.8M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.24Å; R5-Y26 PolarHBondContact N-O 3.18Å; R5-Y26 PolarHBondContact O-N 2.91Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.42Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.89Å; Y26-T30 WeakPolarHBondContact CA-O 3.39Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.61Å; Y26-Q31 HydrophobicContact CE1-CG 4.37Å; Y26-Q31 HydrophobicContact CE2-CB 4.15Å; Y26-Q31 HydrophobicContact CE2-CG 4Å
27V98.5Very high97.6Very high0 Ų038.1 Ų38.10%020%0.203CC..EExtended strand (participates in β ladder)trans-110.5118.9158174.40000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; V27-D29 PolarHBondContact O-N 3.11Å; V27-T30 PolarHBondContact N-O 2.76Å; V27-T30 WeakPolarHBondContact O-CB 3.06Å; V27-T30 PolarHBondContact O-N 3.19Å; V27-F32 HydrophobicContact CG2-CD1 3.9Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.82Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; V27-L171 HydrophobicContact CG1-CD2 4.07Å; V27-L178 HydrophobicContact CB-CD1 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.4Å
28D96.8Very high97.9Very high38 Ų3838.7 Ų38.720%0.20319%0.193CC..THydrogen-bonded Turntrans48.6-126.1-164.8-56-40.7000110.4H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 2.75Å; H2-D28 IonicContact CG-OD2 3.83Å; H2-D28 IonicContact ND1-OD1 3.2Å; H2-D28 IonicContact ND1-OD2 2.82Å; H2-D28 PolarHBondContact ND1-OD2 3.25Å; S3-D28 PolarHBondContact N-OD1 3.3Å; S3-D28 PolarHBondContact O-N 3.07Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D95.9Very high98Very high159 Ų15935.8 Ų35.885%0.8519%0.185SC*.THydrogen-bonded Turntrans-91.99.1178.6-62.2-51.2000113.4V27V27-D29 PolarHBondContact O-N 3.11Å
30T97.6Very high98.1Very high52 Ų5240.3 Ų40.332%0.31923%0.225SC..EExtended strand (participates in β ladder)trans-102.9114.1-177-59.10000111.6Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.39Å; V27-T30 PolarHBondContact N-O 2.76Å; V27-T30 WeakPolarHBondContact O-CB 3.06Å; V27-T30 PolarHBondContact O-N 3.19Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 3.02Å; T30-A48 HydrophobicContact CG2-CB 4.43Å; T30-L178 HydrophobicContact CG2-CD2 4.26Å
31Q98.4Very high98Very high56 Ų5640.5 Ų40.526%0.26224%0.237SC..EExtended strand (participates in β ladder)trans-66.6126.6171.5-168-177-5.400110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; G25-Q31 WeakPolarHBondContact O-CA 3.34Å; G25-Q31 WeakPolarHBondContact O-CG 3.36Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.61Å; Y26-Q31 HydrophobicContact CE1-CG 4.37Å; Y26-Q31 HydrophobicContact CE2-CB 4.15Å; Y26-Q31 HydrophobicContact CE2-CG 4Å; Q31-V33 PolarHBondContact NE2-O 3.28Å; Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.41Å
32F98.4Very high97.9Very high0 Ų042.3 Ų42.30%025%0.249CC..EExtended strand (participates in β ladder)trans-117.9-22.8-178.576.2-82.1000114.4M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.31Å; Y6-F32 HydrophobicContact CE1-CZ 4.34Å; Y6-F32 HydrophobicContact CE2-CZ 4.33Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.31Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 2.7Å; V27-F32 HydrophobicContact CG2-CD1 3.9Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; T30-F32 PolarHBondContact O-N 3.02Å; F32-R47 PolarHBondContact O-N 3.24Å; F32-A48 HydrophobicContact CB-CB 4.15Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 4.01Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.35Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.17Å; F32-Y170 AromaticContact CE2-CE2 3.62Å; F32-Y170 HydrophobicContact CE2-CE2 3.62Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.22Å; F32-Y170 AromaticContact CZ-CE2 3.76Å; F32-Y170 HydrophobicContact CZ-CE2 3.76Å
33V98.7Very high97.9Very high1 Ų147.8 Ų47.81%0.00627%0.268CS..EExtended strand (participates in β ladder)trans-140.6157.5177.6-73.30000112.7Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.82Å; V24-V33 WeakPolarHBondContact CA-O 3.32Å; G25-V33 PolarHBondContact N-O 3.41Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 3.28Å; V33-E44 HydrophobicContact CB-CG 3.98Å; V33-E44 WeakPolarHBondContact CB-OE1 3.31Å; V33-E44 HydrophobicContact CG1-CG 4.14Å; V33-E44 WeakPolarHBondContact CG1-OE1 3.34Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.39Å; V33-E45 WeakPolarHBondContact CA-O 3.36Å; V33-I51 HydrophobicContact CG1-CG1 4.34Å; V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å
34R98.7Very high97.9Very high64 Ų6448 Ų4824%0.24227%0.269CS..EExtended strand (participates in β ladder)trans-146.9139.4171.9-180177.3174.482.86.1111.1S23 V24 D36 E44 E45 R47S23-R34 CarbonylContact O-C 3.58Å; S23-R34 WeakPolarHBondContact O-CA 3.1Å; V24-R34 HydrophobicContact CG1-CB 4.37Å; V24-R34 HydrophobicContact CG1-CG 4.1Å; R34-D36 IonicContact CZ-OD2 2.76Å; R34-D36 IonicContact NH2-OD2 3.47Å; R34-D36 PolarHBondContact NH2-OD2 2.76Å; R34-E44 WeakPolarHBondContact O-CA 3.34Å; R34-E45 PolarHBondContact N-O 2.77Å; R34-E45 PolarHBondContact O-N 3.47Å; R34-R47 HydrophobicContact CB-CG 3.98Å
35F98.8Very high97.8Very high3 Ų349.8 Ų49.81%0.01328%0.276CS..EExtended strand (participates in β ladder)trans-122.5143.2164.6179-86.8000110F21 I22 S23 P42 R43 F66 K67F21-F35 AromaticContact CD1-CD1 3.71Å; F21-F35 HydrophobicContact CD1-CD1 3.71Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.33Å; I22-F35 WeakPolarHBondContact CA-O 3.36Å; S23-F35 PolarHBondContact N-O 2.94Å; S23-F35 PolarHBondContact O-N 3.34Å; F35-P42 HydrophobicContact CE2-CB 4.05Å; F35-P42 HydrophobicContact CZ-CB 3.84Å; F35-R43 VanDerWaalsContact CD2-C 3.47Å; F35-F66 HydrophobicContact CB-CB 4.1Å; F35-F66 HydrophobicContact CB-CD2 4.02Å; F35-F66 HydrophobicContact CB-CG 4.03Å; F35-F66 HydrophobicContact CD1-CB 3.78Å; F35-F66 HydrophobicContact CD2-CB 3.69Å; F35-F66 HydrophobicContact CD2-CD2 4.44Å; F35-F66 HydrophobicContact CD2-CG 4.4Å; F35-F66 HydrophobicContact CE1-CB 4.09Å; F35-F66 HydrophobicContact CE2-CB 4.01Å; F35-F66 HydrophobicContact CG-CB 3.57Å; F35-F66 HydrophobicContact CG-CD2 4.34Å; F35-F66 HydrophobicContact CG-CG 4.08Å; F35-F66 HydrophobicContact CZ-CB 4.2Å; F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.12Å
36D98.6Very high97.8Very high22 Ų2252.1 Ų52.112%0.11829%0.291CS..EExtended strand (participates in β ladder)trans-141.4118.4175.9-160.9-30.9000110.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.8Å; R20-D36 IonicContact CZ-OD2 2.63Å; R20-D36 IonicContact NE-OD1 3.58Å; R20-D36 PolarHBondContact NE-OD1 3.5Å; R20-D36 IonicContact NE-OD2 3.47Å; R20-D36 IonicContact NH2-OD1 3.52Å; R20-D36 PolarHBondContact NH2-OD1 3.44Å; R20-D36 IonicContact NH2-OD2 3.62Å; R20-D36 PolarHBondContact NH2-OD2 2.81Å; R34-D36 IonicContact CZ-OD2 2.76Å; R34-D36 IonicContact NH2-OD2 3.47Å; R34-D36 PolarHBondContact NH2-OD2 2.76Å; D36-D38 PolarHBondContact O-N 3.25Å; D36-D38 PolarHBondContact OD1-N 2.88Å; D36-D38 VanDerWaalsContact OD1-N 3.17Å; D36-A39 WeakPolarHBondContact O-CB 3.27Å; D36-A39 PolarHBondContact O-N 3.14Å
37S98.1Very high97.8Very high27 Ų2754.3 Ų54.319%0.18930%0.299CS..THydrogen-bonded Turntrans-65.4-20-179.171.10000113.3F21 P42F21-S37 PolarHBondContact N-OG 2.82Å; F21-S37 PolarHBondContact O-N 3.41Å; F21-S37 PolarHBondContact O-OG 3.09Å; S37-P42 WeakPolarHBondContact O-CG 3.49Å
38D97.1Very high97.7Very high71 Ų7154.6 Ų54.638%0.3830%0.301SS..THydrogen-bonded Turntrans-89-4.3179.7-806.8000113.6R13 R20 D36R13-D38 IonicContact CZ-OD1 3.98Å; R13-D38 IonicContact CZ-OD2 2.66Å; R13-D38 IonicContact NH1-OD1 3.72Å; R13-D38 PolarHBondContact NH1-OD1 3.49Å; R13-D38 IonicContact NH1-OD2 2.98Å; R13-D38 PolarHBondContact NH1-OD2 2.93Å; R13-D38 IonicContact NH2-OD1 3.83Å; R13-D38 PolarHBondContact NH2-OD1 3.2Å; R13-D38 IonicContact NH2-OD2 3.68Å; R13-D38 PolarHBondContact NH2-OD2 3.01Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.5Å; R20-D38 HydrophobicContact CG-CB 4.42Å; R20-D38 IonicContact CZ-OD2 2.94Å; R20-D38 IonicContact NE-OD2 2.8Å; R20-D38 PolarHBondContact NE-OD2 2.92Å; D36-D38 PolarHBondContact O-N 3.25Å; D36-D38 PolarHBondContact OD1-N 2.88Å; D36-D38 VanDerWaalsContact OD1-N 3.17Å
39A97.1Very high97.7Very high36 Ų3657.9 Ų57.930%0.29832%0.324SS..SBendtrans-61.3148.1174.700000110.4D36 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.27Å; D36-A39 PolarHBondContact O-N 3.14Å; A39-S41 PolarHBondContact O-N 2.85Å; A39-S41 VanDerWaalsContact O-N 3.13Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.37Å
40A96.4Very high97.7Very high118 Ų11851 Ų5198%0.97529%0.286SS*.SBendtrans-58.7-29177.900000112.7
41S96.2Very high97.7Very high79 Ų7948.5 Ų48.555%0.55227%0.271SS*.SBendtrans-133.390.5170.1-170.30000108.4A39 R43A39-S41 PolarHBondContact O-N 2.85Å; A39-S41 VanDerWaalsContact O-N 3.13Å; S41-R43 PolarHBondContact O-N 2.9Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97.2Very high97.6Very high40 Ų4052 Ų5226%0.2629%0.288SS..  trans-63.8113.5-176.6-24.435.6000111.8F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 4.05Å; F35-P42 HydrophobicContact CZ-CB 3.84Å; S37-P42 WeakPolarHBondContact O-CG 3.49Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.37Å; P42-K67 VanDerWaalsContact O-CE 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.29Å
43R98.1Very high97.4Very high142 Ų14257.5 Ų57.554%0.53631%0.313SS..  trans-147.1158.1177.462.3-176.7164.9-173.8-4.4109.9F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.47Å; S41-R43 PolarHBondContact O-N 2.9Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 3.97Å; R43-E45 IonicContact NE-OE1 2.66Å; R43-T63 HydrophobicContact CB-CG2 4.21Å
44E98.3Very high97.4Very high6 Ų658 Ų583%0.02832%0.315CS..  trans-72.3135.3167-166.8-175.4-147.200108.9V33 R34 W59 N62 T63 F66V33-E44 HydrophobicContact CB-CG 3.98Å; V33-E44 WeakPolarHBondContact CB-OE1 3.31Å; V33-E44 HydrophobicContact CG1-CG 4.14Å; V33-E44 WeakPolarHBondContact CG1-OE1 3.34Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.39Å; R34-E44 WeakPolarHBondContact O-CA 3.34Å; E44-W59 HydrophobicContact CB-CE3 4.3Å; E44-W59 HydrophobicContact CG-CE3 4.36Å; E44-W59 HydrophobicContact CG-CZ3 4.11Å; E44-N62 WeakPolarHBondContact OE2-CB 3.28Å; E44-T63 PolarHBondContact N-OG1 2.68Å; E44-F66 HydrophobicContact CB-CD2 4.4Å; E44-F66 HydrophobicContact CG-CD2 4.4Å; E44-F66 HydrophobicContact CG-CE2 4.18Å; E44-F66 VanDerWaalsContact OE1-CE2 3.31Å; E44-F66 WeakPolarHBondContact OE1-CE2 3.42Å
45E98.2Very high97.3Very high60 Ų6056.3 Ų56.328%0.2832%0.318SS..EExtended strand (participates in β ladder)trans-124139.8-174.9-62.4-178.1150.500110.8V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.36Å; R34-E45 PolarHBondContact N-O 2.77Å; R34-E45 PolarHBondContact O-N 3.47Å; R43-E45 HydrophobicContact CG-CG 3.97Å; R43-E45 IonicContact NE-OE1 2.66Å; E45-R47 IonicContact OE2-CZ 3.7Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.87Å
46P98.3Very high97.2Very high49 Ų4960.1 Ų60.132%0.31834%0.343SS..EExtended strand (participates in β ladder)trans-6614517529.9-36.3000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.55Å; P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.7Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.33Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å
47R98.2Very high97.2Very high118 Ų11865.8 Ų65.845%0.44537%0.369SS..  trans-129-2.1175.4-58.9-65.3169.4-178.5-2.8113.5Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; F32-R47 PolarHBondContact O-N 3.24Å; R34-R47 HydrophobicContact CB-CG 3.98Å; E45-R47 IonicContact OE2-CZ 3.7Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.87Å
48A96.7Very high97.2Very high6 Ų665 Ų655%0.0536%0.362CS..SBendtrans-135.6146.8172.600000110.8T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.43Å; F32-A48 HydrophobicContact CB-CB 4.15Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.38Å; A48-I51 VanDerWaalsContact O-CG2 3.29Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 3.47Å
49P96.4Very high97.2Very high106 Ų10663.5 Ų63.569%0.68835%0.351SS*.G310 helixtrans-60.2-35.8-176.6-26.135000114.1I51 E52P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 3.42Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.14Å
50W95.8Very high97.3Very high14 Ų1467.3 Ų67.35%0.05337%0.366CS..G310 helixtrans-72.3-13.4-175.253.7-106.5000114.3V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.82Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 4.01Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.38Å; W50-Q53 WeakPolarHBondContact O-CG 3.36Å; W50-Y170 HydrophobicContact CE3-CD1 4.45Å; W50-Y170 HydrophobicContact CH2-CG 4.16Å; W50-Y170 AromaticContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD2 4.37Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; W50-N173 HydrophobicContact CB-CB 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 4.02Å; W50-L178 HydrophobicContact CZ2-CD2 4.44Å
51I97.4Very high97.4Very high0 Ų066.9 Ų66.90%034%0.339CS..G310 helixtrans-87.3-19.5173.4-161.671.3000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.35Å; V33-I51 HydrophobicContact CG1-CG1 4.34Å; P46-I51 HydrophobicContact CB-CG2 3.55Å; A48-I51 VanDerWaalsContact O-CG2 3.29Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 3.47Å; P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 3.42Å; I51-Q53 PolarHBondContact O-N 3.12Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.47Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 3.03Å; I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.75Å; I51-W59 HydrophobicContact CG1-CZ2 4.02Å; I51-W59 HydrophobicContact CG2-CH2 3.82Å; I51-W59 HydrophobicContact CG2-CZ2 4.21Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; I51-Y170 HydrophobicContact CD1-CD1 3.72Å; I51-Y170 HydrophobicContact CD1-CE1 3.23Å
52E96.1Very high97.4Very high131 Ų13163.9 Ų63.961%0.61232%0.317SS*.THydrogen-bonded Turntrans-64.1-19.6-177.7-63.8-177.6-170.300113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.14Å; E52-E54 PolarHBondContact O-N 3.12Å
53Q95.4Very high97.5Very high114 Ų11462.6 Ų62.653%0.53331%0.309SS..THydrogen-bonded Turntrans-73.6-12.4175.170.5-174.945.500114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.36Å; I51-Q53 PolarHBondContact O-N 3.12Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; Q53-N173 PolarHBondContact NE2-ND2 3.23Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 2.85Å
54E97.4Very high97.5Very high12 Ų1261.2 Ų61.26%0.05631%0.308CS..SBendtrans-67.2138.6175.2-64.9-60161.500111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.47Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 3.03Å; E52-E54 PolarHBondContact O-N 3.12Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.13Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; E54-W59 PolarHBondContact O-NE1 3.01Å; E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.7Å; E54-R169 PolarHBondContact OE1-NE 2.9Å; E54-R169 IonicContact OE1-NH2 3.21Å; E54-R169 PolarHBondContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 3.68Å; E54-R169 IonicContact OE2-NE 3.77Å; E54-R169 PolarHBondContact OE2-NE 2.92Å; E54-R169 IonicContact OE2-NH2 3.63Å; E54-R169 PolarHBondContact OE2-NH2 3.26Å; E54-N173 PolarHBondContact OE1-ND2 3.07Å; E54-N173 VanDerWaalsContact OE1-ND2 3.12Å
55G97.4Very high97.5Very high28 Ų2864.4 Ų64.429%0.28932%0.324SS..  trans-70.4166.8-176.200000114E57 Y58 W59G55-E57 PolarHBondContact O-N 3.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.25Å; G55-Y58 PolarHBondContact O-N 2.92Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å
56P97.5Very high97.4Very high83 Ų8361.7 Ų61.754%0.53931%0.312SS..Hα-helixtrans-57.3-32.6-179.223.5-32.8000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 3.39Å; P56-W59 PolarHBondContact O-N 2.85Å; P56-D60 WeakPolarHBondContact O-CB 3.41Å; P56-D60 PolarHBondContact O-N 3.17Å
57E97.9Very high97.4Very high142 Ų14263.7 Ų63.766%0.66432%0.315SS*.Hα-helixtrans-63.2-32.7178.7-60.778.4-172.300112.5G55 R61G55-E57 PolarHBondContact O-N 3.16Å; E57-R61 WeakPolarHBondContact O-CB 3.47Å; E57-R61 PolarHBondContact O-N 2.82Å; E57-R61 VanDerWaalsContact O-N 3.11Å
58Y97.7Very high97.4Very high11 Ų1161.4 Ų61.44%0.04332%0.315CS..Hα-helixtrans-65-50.6174.2171.1-91.5000110.3I51 E54 G55 P56 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.13Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.25Å; G55-Y58 PolarHBondContact O-N 2.92Å; P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 3.39Å; Y58-R61 PolarHBondContact O-N 2.75Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.45Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.12Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.27Å; Y58-N62 PolarHBondContact O-N 2.82Å; Y58-N62 PolarHBondContact O-ND2 3.42Å; Y58-W166 AromaticContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CZ2 4.11Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.21Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.39Å; Y58-W166 AromaticContact CE2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CZ3 3.77Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 3.13Å
59W98.4Very high97.4Very high39 Ų3963 Ų6315%0.14832%0.322CS..Hα-helixtrans-65.1-42-177.5-63.6111.8000112.4V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å; E44-W59 HydrophobicContact CB-CE3 4.3Å; E44-W59 HydrophobicContact CG-CE3 4.36Å; E44-W59 HydrophobicContact CG-CZ3 4.11Å; P46-W59 HydrophobicContact CB-CH2 3.7Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.33Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.75Å; I51-W59 HydrophobicContact CG1-CZ2 4.02Å; I51-W59 HydrophobicContact CG2-CH2 3.82Å; I51-W59 HydrophobicContact CG2-CZ2 4.21Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; E54-W59 PolarHBondContact O-NE1 3.01Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; P56-W59 PolarHBondContact O-N 2.85Å; W59-T63 WeakPolarHBondContact O-CB 3.42Å; W59-T63 PolarHBondContact O-N 2.77Å; W59-T63 PolarHBondContact O-OG1 3.37Å
60D98.3Very high97.5Very high116 Ų11658.9 Ų58.962%0.6230%0.295SS*.Hα-helixtrans-65-45.8177.7-75.8-18.6000111.3P56 Q64P56-D60 WeakPolarHBondContact O-CB 3.41Å; P56-D60 PolarHBondContact O-N 3.17Å; D60-Q64 WeakPolarHBondContact O-CB 3.36Å; D60-Q64 PolarHBondContact O-N 3.06Å
61R97.9Very high97.6Very high109 Ų10962.7 Ų62.741%0.41131%0.314SS..Hα-helixtrans-61.5-51.8179.3-176.7-175.269.3-174.1-0.1111.4E57 Y58 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.47Å; E57-R61 PolarHBondContact O-N 2.82Å; E57-R61 VanDerWaalsContact O-N 3.11Å; Y58-R61 PolarHBondContact O-N 2.75Å; R61-Q64 PolarHBondContact O-N 3.2Å; R61-I65 HydrophobicContact CG-CD1 4.25Å; R61-I65 WeakPolarHBondContact O-CG1 3.01Å; R61-I65 PolarHBondContact O-N 2.97Å
62N97.8Very high97.6Very high16 Ų1666 Ų669%0.08633%0.334CS..Hα-helixtrans-69.7-36.1-177.5-72.6-64.1000112.1E44 Y58 Q64 I65 F66E44-N62 WeakPolarHBondContact OE2-CB 3.28Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.45Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.12Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.27Å; Y58-N62 PolarHBondContact O-N 2.82Å; Y58-N62 PolarHBondContact O-ND2 3.42Å; N62-Q64 VanDerWaalsContact C-N 3.25Å; N62-Q64 PolarHBondContact O-N 3.01Å; N62-I65 WeakPolarHBondContact O-CB 3.18Å; N62-I65 PolarHBondContact O-N 2.63Å; N62-I65 VanDerWaalsContact O-N 3.14Å; N62-F66 HydrophobicContact CB-CE2 4.41Å; N62-F66 WeakPolarHBondContact O-CD2 3.06Å; N62-F66 PolarHBondContact O-N 3.19Å
63T98.5Very high97.6Very high13 Ų1360.3 Ų60.38%0.0831%0.308CS..Hα-helixtrans-55.5-43.2169.8-68.30000111.3R43 E44 W59 F66 K67R43-T63 HydrophobicContact CB-CG2 4.21Å; E44-T63 PolarHBondContact N-OG1 2.68Å; W59-T63 WeakPolarHBondContact O-CB 3.42Å; W59-T63 PolarHBondContact O-N 2.77Å; W59-T63 PolarHBondContact O-OG1 3.37Å; T63-F66 PolarHBondContact O-N 2.8Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.44Å; T63-K67 PolarHBondContact O-N 2.81Å
64Q98.4Very high97.7Very high112 Ų11257.7 Ų57.752%0.52329%0.293SS..Hα-helixtrans-68.9-35178.6-171.357.23200112.7D60 R61 N62 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.36Å; D60-Q64 PolarHBondContact O-N 3.06Å; R61-Q64 PolarHBondContact O-N 3.2Å; N62-Q64 VanDerWaalsContact C-N 3.25Å; N62-Q64 PolarHBondContact O-N 3.01Å; Q64-K67 PolarHBondContact O-N 3.27Å; Q64-T68 PolarHBondContact O-N 2.7Å; Q64-T68 PolarHBondContact O-OG1 3.46Å
65I97.2Very high97.7Very high73 Ų7362.6 Ų62.637%0.37432%0.316SS..Hα-helixtrans-59.9-52.5172.6-69.9167.3000109.7R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.25Å; R61-I65 WeakPolarHBondContact O-CG1 3.01Å; R61-I65 PolarHBondContact O-N 2.97Å; N62-I65 WeakPolarHBondContact O-CB 3.18Å; N62-I65 PolarHBondContact O-N 2.63Å; N62-I65 VanDerWaalsContact O-N 3.14Å; I65-K67 VanDerWaalsContact C-N 3.32Å; I65-K67 PolarHBondContact O-N 2.99Å; I65-T68 CarbonylContact O-C 3.51Å; I65-T68 WeakPolarHBondContact O-CA 3.35Å; I65-T68 VanDerWaalsContact O-CB 3.29Å; I65-T68 WeakPolarHBondContact O-CB 3.42Å; I65-T68 PolarHBondContact O-N 3.09Å; I65-N69 PolarHBondContact O-N 2.88Å; I65-N69 PolarHBondContact O-OD1 2.04Å
66F97.9Very high97.7Very high3 Ų363 Ų631%0.01332%0.315CS..Hα-helixtrans-67.7-29.3-178.9-67.3-58.2000114Y6 F21 S23 F35 E44 N62 T63 T68 N69 T70Y6-F66 AromaticContact CD1-CZ 3.98Å; Y6-F66 HydrophobicContact CD1-CZ 3.98Å; Y6-F66 AromaticContact CE1-CZ 3.88Å; Y6-F66 HydrophobicContact CE1-CZ 3.88Å; F21-F66 HydrophobicContact CE1-CB 4.18Å; F21-F66 AromaticContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CG 4.47Å; F21-F66 HydrophobicContact CZ-CD1 4.17Å; S23-F66 VanDerWaalsContact CB-CE1 3.44Å; S23-F66 WeakPolarHBondContact OG-CE1 3.35Å; F35-F66 HydrophobicContact CB-CB 4.1Å; F35-F66 HydrophobicContact CB-CD2 4.02Å; F35-F66 HydrophobicContact CB-CG 4.03Å; F35-F66 HydrophobicContact CD1-CB 3.78Å; F35-F66 HydrophobicContact CD2-CB 3.69Å; F35-F66 HydrophobicContact CD2-CD2 4.44Å; F35-F66 HydrophobicContact CD2-CG 4.4Å; F35-F66 HydrophobicContact CE1-CB 4.09Å; F35-F66 HydrophobicContact CE2-CB 4.01Å; F35-F66 HydrophobicContact CG-CB 3.57Å; F35-F66 HydrophobicContact CG-CD2 4.34Å; F35-F66 HydrophobicContact CG-CG 4.08Å; F35-F66 HydrophobicContact CZ-CB 4.2Å; E44-F66 HydrophobicContact CB-CD2 4.4Å; E44-F66 HydrophobicContact CG-CD2 4.4Å; E44-F66 HydrophobicContact CG-CE2 4.18Å; E44-F66 VanDerWaalsContact OE1-CE2 3.31Å; E44-F66 WeakPolarHBondContact OE1-CE2 3.42Å; N62-F66 HydrophobicContact CB-CE2 4.41Å; N62-F66 WeakPolarHBondContact O-CD2 3.06Å; N62-F66 PolarHBondContact O-N 3.19Å; T63-F66 PolarHBondContact O-N 2.8Å; F66-T68 VanDerWaalsContact C-N 3.31Å; F66-N69 PolarHBondContact O-N 2.83Å; F66-T70 WeakPolarHBondContact O-CB 3.36Å; F66-T70 PolarHBondContact O-N 3.36Å; F66-T70 PolarHBondContact O-OG1 3.47Å
67K97.9Very high97.7Very high91 Ų9159.6 Ų59.640%0.39629%0.292SS..Hα-helixtrans-64.1-37.8168.7-76.2177.3-179.8174.90112.2F35 P42 T63 Q64 I65 T70F35-K67 HydrophobicContact CE2-CG 4.31Å; F35-K67 HydrophobicContact CZ-CG 4.12Å; P42-K67 VanDerWaalsContact O-CE 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.44Å; T63-K67 PolarHBondContact O-N 2.81Å; Q64-K67 PolarHBondContact O-N 3.27Å; I65-K67 VanDerWaalsContact C-N 3.32Å; I65-K67 PolarHBondContact O-N 2.99Å; K67-T70 WeakPolarHBondContact O-CB 3.2Å
68T97.9Very high97.7Very high71 Ų7158.8 Ų58.844%0.43628%0.283SS..Hα-helixtrans-67.1-49174.7-54.80000110.4Q64 I65 F66 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.7Å; Q64-T68 PolarHBondContact O-OG1 3.46Å; I65-T68 CarbonylContact O-C 3.51Å; I65-T68 WeakPolarHBondContact O-CA 3.35Å; I65-T68 VanDerWaalsContact O-CB 3.29Å; I65-T68 WeakPolarHBondContact O-CB 3.42Å; I65-T68 PolarHBondContact O-N 3.09Å; F66-T68 VanDerWaalsContact C-N 3.31Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.28Å; T68-Q71 PolarHBondContact O-N 3Å; T68-T72 PolarHBondContact O-N 3.07Å; T68-T72 PolarHBondContact O-OG1 2.88Å
69N96.9Very high97.6Very high39 Ų3962.1 Ų62.121%0.20930%0.301CS..Hα-helixtrans-57.3-39.1176.9-69.611.7000111.9D8 F21 I65 F66 Q71 T72 D73D8-N69 PolarHBondContact OD2-ND2 3.05Å; F21-N69 HydrophobicContact CE1-CB 4.44Å; F21-N69 HydrophobicContact CE2-CB 4.03Å; F21-N69 HydrophobicContact CZ-CB 3.75Å; I65-N69 PolarHBondContact O-N 2.88Å; I65-N69 PolarHBondContact O-OD1 2.04Å; F66-N69 PolarHBondContact O-N 2.83Å; N69-Q71 PolarHBondContact O-N 3.44Å; N69-T72 PolarHBondContact O-N 3.5Å; N69-D73 WeakPolarHBondContact O-CB 3.4Å; N69-D73 PolarHBondContact O-N 2.85Å
70T97.8Very high97.6Very high19 Ų1960.6 Ų60.612%0.11730%0.296CS..Hα-helixtrans-54.8-40.1174.7-59.90000112.1F21 F66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.87Å; F21-T70 VanDerWaalsContact CD1-OG1 3.29Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; F21-T70 WeakPolarHBondContact CG-OG1 3.29Å; F66-T70 WeakPolarHBondContact O-CB 3.36Å; F66-T70 PolarHBondContact O-N 3.36Å; F66-T70 PolarHBondContact O-OG1 3.47Å; K67-T70 WeakPolarHBondContact O-CB 3.2Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.28Å; T70-R74 WeakPolarHBondContact O-CB 3.04Å; T70-R74 PolarHBondContact O-N 2.82Å
71Q97.6Very high97.6Very high94 Ų9458.3 Ų58.344%0.43928%0.279SS..Hα-helixtrans-76.1-41.8177-59.8-52.5-48.400112.1T68 N69 D73 R74 E75T68-Q71 PolarHBondContact O-N 3Å; N69-Q71 PolarHBondContact O-N 3.44Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.97Å; Q71-R74 WeakPolarHBondContact O-CB 3.11Å; Q71-R74 PolarHBondContact O-N 2.57Å; Q71-E75 PolarHBondContact O-N 3.06Å
72T97.3Very high97.5Very high70 Ų7055.2 Ų55.243%0.42928%0.281SS..Hα-helixtrans-60.2-43177.5-60.10000112T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.07Å; T68-T72 PolarHBondContact O-OG1 2.88Å; N69-T72 PolarHBondContact O-N 3.5Å; T72-E75 PolarHBondContact O-N 3.14Å; T72-S76 WeakPolarHBondContact O-CB 3.39Å; T72-S76 PolarHBondContact O-N 2.99Å; T72-S76 PolarHBondContact O-OG 2.88Å
73D97.1Very high97.6Very high11 Ų1157.1 Ų57.16%0.05929%0.287CS..Hα-helixtrans-72.9-32.8179.7-817.7000112.2A10 F21 N69 Q71 E75 S76 L77 L94A10-D73 HydrophobicContact CB-CB 3.62Å; F21-D73 HydrophobicContact CD2-CB 4.29Å; F21-D73 VanDerWaalsContact CE2-OD2 3.28Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.48Å; N69-D73 WeakPolarHBondContact O-CB 3.4Å; N69-D73 PolarHBondContact O-N 2.85Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.97Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 2.96Å; D73-S76 PolarHBondContact O-N 2.91Å; D73-L77 WeakPolarHBondContact O-CB 3.09Å; D73-L77 WeakPolarHBondContact O-CG 3.37Å; D73-L77 PolarHBondContact O-N 3.02Å; D73-L94 HydrophobicContact CB-CD2 4.43Å
74R97.1Very high97.5Very high59 Ų5959.8 Ų59.822%0.22330%0.296CS..Hα-helixtrans-59.7-44.3170.4173.5-172.2-178.4-159.11.3111.4E18 P19 T70 Q71 R78E18-R74 VanDerWaalsContact CD-NE 3.35Å; E18-R74 IonicContact OE1-CZ 2.64Å; E18-R74 IonicContact OE1-NE 3.38Å; E18-R74 IonicContact OE1-NH2 3.31Å; E18-R74 PolarHBondContact OE1-NH2 2.94Å; E18-R74 IonicContact OE2-CZ 3.07Å; E18-R74 IonicContact OE2-NE 3.5Å; E18-R74 PolarHBondContact OE2-NE 2.78Å; E18-R74 IonicContact OE2-NH2 3.33Å; E18-R74 PolarHBondContact OE2-NH2 3.31Å; E18-R74 VanDerWaalsContact OE2-NH2 3.07Å; P19-R74 HydrophobicContact CG-CB 4.33Å; P19-R74 HydrophobicContact CG-CG 4.12Å; T70-R74 WeakPolarHBondContact O-CB 3.04Å; T70-R74 PolarHBondContact O-N 2.82Å; Q71-R74 WeakPolarHBondContact O-CB 3.11Å; Q71-R74 PolarHBondContact O-N 2.57Å; R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 VanDerWaalsContact NE-NH2 3.13Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 3.02Å
75E97.3Very high97.5Very high116 Ų11661.6 Ų61.654%0.54231%0.309SS..Hα-helixtrans-68-40.1174.9-70.1-177.2179.700111.8Q71 T72 D73 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.06Å; T72-E75 PolarHBondContact O-N 3.14Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 2.96Å; E75-L77 PolarHBondContact O-N 2.85Å; E75-R78 WeakPolarHBondContact O-CB 3.31Å; E75-R78 PolarHBondContact O-N 3.42Å; E75-R78 VanDerWaalsContact O-N 3.13Å; E75-N79 PolarHBondContact O-N 3.48Å; E75-N79 PolarHBondContact O-ND2 2.64Å
76S97.8Very high97.5Very high37 Ų3760.9 Ų60.926%0.25930%0.304SS..Hα-helixtrans-61.1-43.2176.9-61.50000111.9T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.39Å; T72-S76 PolarHBondContact O-N 2.99Å; T72-S76 PolarHBondContact O-OG 2.88Å; D73-S76 PolarHBondContact O-N 2.91Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.66Å; S76-N79 PolarHBondContact O-N 3.36Å; S76-N79 VanDerWaalsContact O-N 3.16Å; S76-L80 WeakPolarHBondContact O-CB 3.14Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.07Å; S76-L80 PolarHBondContact O-N 3.49Å
77L98.1Very high97.3Very high10 Ų1064.4 Ų64.45%0.05233%0.329CS..Hα-helixtrans-58.3-38.7173.6-77.7168000112.5A10 P19 D73 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.86Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.86Å; D73-L77 WeakPolarHBondContact O-CB 3.09Å; D73-L77 WeakPolarHBondContact O-CG 3.37Å; D73-L77 PolarHBondContact O-N 3.02Å; E75-L77 PolarHBondContact O-N 2.85Å; L77-R81 WeakPolarHBondContact O-CB 3.25Å; L77-R81 PolarHBondContact O-N 3.37Å; L77-R81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L77-Y117 HydrophobicContact CD2-CE2 4.05Å
78R96.3Very high97Very high126 Ų12666.6 Ų66.648%0.47534%0.341SS..Hα-helixtrans-67.2-42.9175.4-68.6172.7178.9161.9-0.6111.8R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 VanDerWaalsContact NE-NH2 3.13Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 3.02Å; E75-R78 WeakPolarHBondContact O-CB 3.31Å; E75-R78 PolarHBondContact O-N 3.42Å; E75-R78 VanDerWaalsContact O-N 3.13Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.66Å; R78-G82 PolarHBondContact O-N 3.17Å
79N97.3Very high96.7Very high81 Ų8167.4 Ų67.443%0.43336%0.355SS..Hα-helixtrans-64.3-47.4178.2-72.1-31.8000111.6E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.48Å; E75-N79 PolarHBondContact O-ND2 2.64Å; S76-N79 PolarHBondContact O-N 3.36Å; S76-N79 VanDerWaalsContact O-N 3.16Å; N79-R81 PolarHBondContact O-N 2.66Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.36Å; N79-G82 PolarHBondContact O-N 3.21Å; N79-G82 VanDerWaalsContact O-N 3.07Å; N79-Y83 WeakPolarHBondContact O-CD1 3.23Å; N79-Y83 PolarHBondContact O-N 3.19Å
80L98Very high96.5Very high7 Ų766.5 Ų66.54%0.03736%0.355CS..Hα-helixtrans-60.1-47.1179.5-70.3166.2000111.1S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.14Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.07Å; S76-L80 PolarHBondContact O-N 3.49Å; L80-G82 PolarHBondContact O-N 2.98Å; L80-Y83 PolarHBondContact O-N 2.98Å; L80-Y84 HydrophobicContact CD2-CE2 4.22Å; L80-Y84 WeakPolarHBondContact O-CD2 3.48Å; L80-Y84 PolarHBondContact O-N 3.12Å; L80-L94 HydrophobicContact CD1-CB 4.45Å; L80-L94 HydrophobicContact CD1-CD1 3.76Å; L80-L94 HydrophobicContact CD1-CD2 4.08Å; L80-L94 HydrophobicContact CD1-CG 4.33Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.57Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 4.05Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; L80-Y122 HydrophobicContact CD2-CD1 4.25Å; L80-Y122 HydrophobicContact CD2-CD2 4.16Å; L80-Y122 HydrophobicContact CD2-CE1 3.68Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 HydrophobicContact CD2-CG 4.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.48Å
81R97Very high96.4Very high68 Ų6869.4 Ų69.426%0.25738%0.376SS..Hα-helixtrans-52.6-41.7173.9-173.2-17467.4171.911.8111.9L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.25Å; L77-R81 PolarHBondContact O-N 3.37Å; L77-R81 VanDerWaalsContact O-N 3.12Å; N79-R81 PolarHBondContact O-N 2.66Å; R81-N85 PolarHBondContact O-N 3.06Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.84Å; R81-Q86 WeakPolarHBondContact CG-O 2.82Å; R81-Q86 PolarHBondContact O-N 2.9Å; R81-E88 IonicContact CZ-OE1 2.73Å; R81-E88 VanDerWaalsContact CZ-OE1 3.31Å; R81-E88 IonicContact NH1-OE1 3.96Å; R81-E88 PolarHBondContact NH1-OE1 3.29Å; R81-E88 IonicContact NH2-OE1 3.18Å; R81-E88 PolarHBondContact NH2-OE1 2.91Å
82G97.3Very high96.5Very high44 Ų4465.7 Ų65.745%0.45436%0.359SS..Hα-helixtrans-66.1-44.417500000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.17Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.36Å; N79-G82 PolarHBondContact O-N 3.21Å; N79-G82 VanDerWaalsContact O-N 3.07Å; L80-G82 PolarHBondContact O-N 2.98Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.18Å; G82-N85 PolarHBondContact O-N 3.17Å; G82-N85 VanDerWaalsContact O-N 3.16Å
83Y98.1Very high96.5Very high56 Ų5664.1 Ų64.122%0.2235%0.349CS..Hα-helixtrans-62.9-34.3179.5-62.8-10.2000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.23Å; N79-Y83 PolarHBondContact O-N 3.19Å; L80-Y83 PolarHBondContact O-N 2.98Å; Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CB 4.47Å; Y83-I141 HydrophobicContact CD2-CD1 4.47Å; Y83-I141 HydrophobicContact CE1-CG2 4.16Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.14Å; Y83-K145 PolarHBondContact OH-NZ 2.76Å
84Y97.9Very high96.6Very high68 Ų6863.8 Ų63.827%0.26735%0.347SS..THydrogen-bonded Turntrans-933.8177.9-67.5-73.9000114.2L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.22Å; L80-Y84 WeakPolarHBondContact O-CD2 3.48Å; L80-Y84 PolarHBondContact O-N 3.12Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.18Å; Y84-Q86 PolarHBondContact O-N 3.31Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.43Å; Y84-Y117 HydrophobicContact CE2-CD1 3.43Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.43Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.44Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.13Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 3.2Å; Y84-A138 HydrophobicContact CD1-CB 4.14Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å
85N97.1Very high96.7Very high151 Ų15164.7 Ų64.781%0.80735%0.354SS*.THydrogen-bonded Turntrans51.639.3-177.1-58.3-60.1000113.4R81 G82R81-N85 PolarHBondContact O-N 3.06Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.17Å; G82-N85 VanDerWaalsContact O-N 3.16Å
86Q97.3Very high96.7Very high58 Ų5859.6 Ų59.627%0.27133%0.331SS..  trans-86.9152.2-176.4-71.2166.1-32.500112R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.84Å; R81-Q86 WeakPolarHBondContact CG-O 2.82Å; R81-Q86 PolarHBondContact O-N 2.9Å; Y84-Q86 PolarHBondContact O-N 3.31Å; Q86-H92 PolarHBondContact NE2-CE1 3.13Å; Q86-H92 PolarHBondContact OE1-CE1 2.65Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; Q86-Y117 PolarHBondContact OE1-OH 3.48Å
87S95.1Very high96.8Very high77 Ų7758.4 Ų58.454%0.53832%0.322SS..  trans-70.9154.4-179.2780000113A89 G90S87-A89 PolarHBondContact O-N 3.08Å; S87-G90 PolarHBondContact O-N 2.97Å
88E91.3Very high96.8Very high136 Ų13659.7 Ų59.764%0.63633%0.326SS*.THydrogen-bonded Turntrans-69.7-19.5176.6-52.9-150.9121.100114.3P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.28Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å; R81-E88 IonicContact CZ-OE1 2.73Å; R81-E88 VanDerWaalsContact CZ-OE1 3.31Å; R81-E88 IonicContact NH1-OE1 3.96Å; R81-E88 PolarHBondContact NH1-OE1 3.29Å; R81-E88 IonicContact NH2-OE1 3.18Å; R81-E88 PolarHBondContact NH2-OE1 2.91Å; E88-G90 VanDerWaalsContact C-N 3.29Å
89A91.9Very high96.9Very high88 Ų8853.7 Ų53.773%0.72730%0.303SS*.THydrogen-bonded Turntrans-79.5-12.8179.900000113S87S87-A89 PolarHBondContact O-N 3.08Å
90G92.5Very high97Very high20 Ų2049.9 Ų49.921%0.20628%0.283CS..  trans-74.6134179.300000112.6P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.48Å; S87-G90 PolarHBondContact O-N 2.97Å; E88-G90 VanDerWaalsContact C-N 3.29Å; G90-H92 PolarHBondContact O-CD2 2.82Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å
91S96.1Very high97Very high81 Ų8151.1 Ų51.157%0.56629%0.29SS*.  trans-85133164.6178.90000108.7S12S12-S91 WeakPolarHBondContact O-CB 3.2Å; S12-S91 PolarHBondContact O-OG 3.43Å
92H98.3Very high97.1Very high16 Ų1648 Ų487%0.07428%0.278CS..  trans-133.9150-173.9-63.7-73.1000110.1S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 3.19Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; Q86-H92 PolarHBondContact NE2-CE1 3.13Å; Q86-H92 PolarHBondContact OE1-CE1 2.65Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; G90-H92 PolarHBondContact O-CD2 2.82Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.26Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 3.01Å; H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 WeakPolarHBondContact CB-OD1 3.13Å; H92-D118 IonicContact CE1-OD2 3.96Å; H92-D118 IonicContact CG-OD1 3.06Å; H92-D118 IonicContact CG-OD2 2.63Å; H92-D118 IonicContact ND1-OD1 3.74Å; H92-D118 IonicContact ND1-OD2 3.86Å; H92-D118 PolarHBondContact ND1-OD2 3.14Å
93T98.6Very high97.1Very high36 Ų3646.1 Ų46.122%0.22126%0.259CS..EExtended strand (participates in β ladder)trans-124.6127.1-179.3-55.70000110.5T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.87Å; A10-T93 CarbonylContact O-C 3.51Å; A10-T93 WeakPolarHBondContact O-CA 3.28Å; M11-T93 HydrophobicContact CG-CG2 3.93Å; T93-Q95 HydrophobicContact CG2-CG 3.83Å; T93-Y117 WeakPolarHBondContact O-CA 3.44Å; T93-Y117 WeakPolarHBondContact O-CD2 3.46Å; T93-D118 PolarHBondContact N-OD1 3.45Å; T93-D118 PolarHBondContact O-N 2.97Å
94L98.8Very high96.9Very high4 Ų449.3 Ų49.32%0.02129%0.286CS..EExtended strand (participates in β ladder)trans-106.3130.4167.9174.760.9000107.7T9 A10 D73 L77 L80 Y115 A116T9-L94 WeakPolarHBondContact CA-O 3.18Å; A10-L94 HydrophobicContact CB-CB 4.44Å; A10-L94 PolarHBondContact N-O 3.34Å; A10-L94 PolarHBondContact O-N 2.85Å; D73-L94 HydrophobicContact CB-CD2 4.43Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L80-L94 HydrophobicContact CD1-CB 4.45Å; L80-L94 HydrophobicContact CD1-CD1 3.76Å; L80-L94 HydrophobicContact CD1-CD2 4.08Å; L80-L94 HydrophobicContact CD1-CG 4.33Å; L94-Y115 HydrophobicContact CD1-CD1 4.19Å; L94-A116 WeakPolarHBondContact CD1-O 3.27Å
95Q98.8Very high96.8Very high79 Ų7951.1 Ų51.137%0.36930%0.3SS..EExtended strand (participates in β ladder)trans-124.4144.9176.2-57.6-179.2-88.800109.2D8 T9 T93 Y115 A116D8-Q95 VanDerWaalsContact O-CA 3.29Å; D8-Q95 WeakPolarHBondContact O-CA 3.49Å; T9-Q95 HydrophobicContact CG2-CG 4.21Å; T93-Q95 HydrophobicContact CG2-CG 3.83Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.37Å; Q95-A116 HydrophobicContact CB-CB 4.42Å; Q95-A116 PolarHBondContact N-O 3.47Å; Q95-A116 PolarHBondContact O-N 2.91Å
96S98.4Very high96.6Very high8 Ų844.6 Ų44.66%0.05627%0.269CS..EExtended strand (participates in β ladder)trans-130.4150.6167.578.70000110.6F7 D8 Q114F7-S96 WeakPolarHBondContact CA-O 3.1Å; D8-S96 WeakPolarHBondContact CB-OG 3.32Å; D8-S96 PolarHBondContact N-O 2.86Å; D8-S96 PolarHBondContact O-N 2.86Å; S96-Q114 CarbonylContact C-O 3.58Å; S96-Q114 WeakPolarHBondContact CA-O 3.17Å
97M98.6Very high96.6Very high13 Ų1350 Ų506%0.06429%0.287CS..EExtended strand (participates in β ladder)trans-131.7125.4168.2-175.6-74.5-73.700108R5 Y6 F7 H112 N113 Q114R5-M97 WeakPolarHBondContact CD-SD 3.43Å; Y6-M97 WeakPolarHBondContact O-CA 3.43Å; F7-M97 HydrophobicContact CD1-CB 4.02Å; F7-M97 HydrophobicContact CD1-CG 3.7Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.43Å; F7-M97 VanDerWaalsContact CE1-CG 3.43Å; F7-M97 HydrophobicContact CG-CG 4.5Å; F7-M97 HydrophobicContact CZ-CG 4.03Å; M97-H112 HydrophobicContact CE-CB 3.72Å; M97-H112 HydrophobicContact SD-CB 3.97Å; M97-N113 WeakPolarHBondContact O-CA 3.47Å; M97-Q114 HydrophobicContact CB-CG 3.91Å; M97-Q114 VanDerWaalsContact CE-CD 3.48Å; M97-Q114 HydrophobicContact CE-CG 3.95Å; M97-Q114 PolarHBondContact N-O 2.78Å; M97-Q114 PolarHBondContact O-N 2.86Å
98Y98.7Very high96.7Very high37 Ų3748.7 Ų48.715%0.14527%0.273CS..EExtended strand (participates in β ladder)trans-138.9154.8175.164.7-88.9000111Y6 H112 Y158Y6-Y98 HydrophobicContact CD2-CD2 4.41Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CG-CE1 4.49Å; Y6-Y98 AromaticContact CG-CE2 3.84Å; Y6-Y98 HydrophobicContact CG-CE2 3.84Å; Y6-Y98 AromaticContact CG-CZ 3.73Å; Y6-Y98 PolarHBondContact N-O 2.87Å; Y6-Y98 PolarHBondContact O-N 3.25Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å; Y98-H112 WeakPolarHBondContact CA-O 3.35Å; Y98-H112 WeakPolarHBondContact CB-O 3.45Å; Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CE2-CE1 4.23Å
99G98.7Very high97.1Very high0 Ų047.7 Ų47.70%027%0.272CS..EExtended strand (participates in β ladder)trans159.9-179.5-175.100000114.2M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.48Å; G99-H112 PolarHBondContact N-O 2.88Å; G99-H112 PolarHBondContact O-N 2.82Å; G99-L159 WeakPolarHBondContact O-CD2 3.39Å
100C98.8Very high97.4Very high0 Ų048.1 Ų48.10%026%0.255CS..EExtended strand (participates in β ladder)trans-134.1144.9-176.951.70000111S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.12Å; M4-C100 PolarHBondContact N-O 3.16Å; M4-C100 PolarHBondContact O-N 2.97Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.54Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.31Å; C100-C163 WeakPolarHBondContact SG-CB 3.29Å; C100-C163 PolarHBondContact SG-O 3.42Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.3Å; C100-V164 HydrophobicContact CB-CG2 4.5Å
101D98.6Very high97.6Very high34 Ų3447.5 Ų47.518%0.18225%0.248CC..EExtended strand (participates in β ladder)trans-107.7135.3169.9-49.9-32.9000108.4H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.43Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å; R5-D101 IonicContact CZ-OD1 3.87Å; R5-D101 IonicContact NE-OD1 2.97Å; R5-D101 IonicContact NH2-OD1 3.59Å; R5-D101 PolarHBondContact NH2-OD1 3.16Å; R5-D101 IonicContact NH2-OD2 2.77Å; R5-D101 PolarHBondContact NH2-OD2 3.18Å; D101-L109 PolarHBondContact O-N 3.35Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 2.93Å; D101-R110 PolarHBondContact O-N 3.44Å; D101-H112 IonicContact OD1-CD2 3.37Å; D101-H112 IonicContact OD1-NE2 3.98Å; D101-H112 IonicContact OD2-CD2 3.73Å; D101-H112 IonicContact OD2-CE1 2.68Å; D101-H112 IonicContact OD2-NE2 3.61Å; D101-H112 PolarHBondContact OD2-NE2 2.8Å
102V98.4Very high97.8Very high3 Ų344.6 Ų44.62%0.01823%0.225CC..EExtended strand (participates in β ladder)trans-121.4145179.6-60.70000112.4S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.26Å; S1-V102 WeakPolarHBondContact CA-O 3.16Å; S1-V102 WeakPolarHBondContact CB-O 3.48Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.47Å; H2-V102 PolarHBondContact O-N 2.84Å; V102-R107 CarbonylContact C-O 3.56Å; V102-R107 VanDerWaalsContact CA-O 3.24Å; V102-R107 WeakPolarHBondContact CA-O 3.14Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.1Very high97.8Very high4 Ų444.3 Ų44.34%0.04122%0.224CC..  trans-76.1174.8177.200000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 2.87Å; G103-G106 WeakPolarHBondContact O-CA 3.41Å; G103-G106 PolarHBondContact O-N 2.98Å; G103-R107 PolarHBondContact N-O 2.84Å
104P94.7Very high97.8Very high122 Ų12246.9 Ų46.979%0.79223%0.234SC*.THydrogen-bonded Turntrans-59.4-24.3173.6-22.934.1000113.9G106P104-G106 PolarHBondContact O-N 3.34Å
105D94.7Very high97.8Very high106 Ų10649.2 Ų49.257%0.56724%0.243SC*.THydrogen-bonded Turntrans-82.13.7173.566.3-9.7000113.1G103 R107G103-D105 PolarHBondContact O-N 2.87Å; D105-R107 HydrophobicContact CB-CG 4.49Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 WeakPolarHBondContact OD1-CB 3.19Å; D105-R107 PolarHBondContact OD1-N 2.83Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å
106G93.6Very high97.8Very high14 Ų1446.3 Ų46.314%0.14423%0.232CC..SBendtrans71.62.6-177.800000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.41Å; G103-G106 PolarHBondContact O-N 2.98Å; P104-G106 PolarHBondContact O-N 3.34Å; G106-V164 WeakPolarHBondContact O-CG1 3.5Å; G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 3.24Å; G106-R168 PolarHBondContact O-NH2 2.87Å
107R96.9Very high97.8Very high172 Ų17246.4 Ų46.465%0.64923%0.231SC*.  trans-78.8150.9-179.7-61.9-177.773.2109.50.3110.7V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.56Å; V102-R107 VanDerWaalsContact CA-O 3.24Å; V102-R107 WeakPolarHBondContact CA-O 3.14Å; G103-R107 PolarHBondContact N-O 2.84Å; D105-R107 HydrophobicContact CB-CG 4.49Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 WeakPolarHBondContact OD1-CB 3.19Å; D105-R107 PolarHBondContact OD1-N 2.83Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; R107-L109 PolarHBondContact O-N 2.82Å
108L98.3Very high97.8Very high49 Ų4948.9 Ų48.926%0.25725%0.245SC..EExtended strand (participates in β ladder)trans-57.5125.2173.9-175.569.2000110C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.32Å; L108-L129 HydrophobicContact CD2-CD1 4.15Å; L108-E160 HydrophobicContact CD2-CB 4.44Å; L108-E160 HydrophobicContact CD2-CG 3.7Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.91Å
109L97.9Very high97.7Very high115 Ų11550 Ų5060%0.60227%0.267SS*.EExtended strand (participates in β ladder)trans-96.6-43.2168.7-67.9178.1000111.1D101 R107D101-L109 PolarHBondContact O-N 3.35Å; R107-L109 PolarHBondContact O-N 2.82Å
110R98Very high97.7Very high98 Ų9857.6 Ų57.637%0.3730%0.301SS..EExtended strand (participates in β ladder)trans-154135.7-176.9-174.4175.9-176.2112.76.5111.2C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.54Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 2.93Å; D101-R110 PolarHBondContact O-N 3.44Å; L108-R110 WeakPolarHBondContact CD1-O 3.32Å; R110-H112 WeakPolarHBondContact CD-CE1 3.45Å; R110-H112 PolarHBondContact NE-CE1 3.44Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.49Å; R110-E127 IonicContact NH1-OE1 3.44Å; R110-E127 PolarHBondContact NH1-OE1 2.84Å; R110-E127 IonicContact NH1-OE2 3.37Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 2.66Å
111G98.6Very high97.7Very high6 Ų664.2 Ų64.26%0.06234%0.336CS..EExtended strand (participates in β ladder)trans-102.1149.9166.500000111
112H98.6Very high97.7Very high21 Ų2163 Ų6310%0.09733%0.329CS..EExtended strand (participates in β ladder)trans-130.1135.8-179.9-56.2-94.8000109.8R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CE1 3.29Å; R5-H112 PolarHBondContact NH2-NE2 2.84Å; R5-H112 VanDerWaalsContact NH2-NE2 3.14Å; M97-H112 HydrophobicContact CE-CB 3.72Å; M97-H112 HydrophobicContact SD-CB 3.97Å; Y98-H112 WeakPolarHBondContact CA-O 3.35Å; Y98-H112 WeakPolarHBondContact CB-O 3.45Å; G99-H112 PolarHBondContact N-O 2.88Å; G99-H112 PolarHBondContact O-N 2.82Å; D101-H112 IonicContact OD1-CD2 3.37Å; D101-H112 IonicContact OD1-NE2 3.98Å; D101-H112 IonicContact OD2-CD2 3.73Å; D101-H112 IonicContact OD2-CE1 2.68Å; D101-H112 IonicContact OD2-NE2 3.61Å; D101-H112 PolarHBondContact OD2-NE2 2.8Å; R110-H112 WeakPolarHBondContact CD-CE1 3.45Å; R110-H112 PolarHBondContact NE-CE1 3.44Å
113N98.6Very high97.8Very high10 Ų1063 Ų635%0.05333%0.329CS..EExtended strand (participates in β ladder)trans-151.4108.9162.2-171.92.4000108.3M97 Y115 L125 D155M97-N113 WeakPolarHBondContact O-CA 3.47Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.42Å; N113-L125 HydrophobicContact CB-CB 3.99Å; N113-L125 HydrophobicContact CB-CD2 4.15Å; N113-L125 WeakPolarHBondContact O-CB 3.5Å; N113-L125 PolarHBondContact O-N 3.02Å; N113-D155 VanDerWaalsContact ND2-CG 3.3Å; N113-D155 PolarHBondContact ND2-OD2 2.89Å
114Q98.6Very high97.8Very high89 Ų8964.2 Ų64.242%0.41634%0.338SS..EExtended strand (participates in β ladder)trans-139.7145.9-175.264.6-173.518.700111.6S96 M97 A124S96-Q114 CarbonylContact C-O 3.58Å; S96-Q114 WeakPolarHBondContact CA-O 3.17Å; M97-Q114 HydrophobicContact CB-CG 3.91Å; M97-Q114 VanDerWaalsContact CE-CD 3.48Å; M97-Q114 HydrophobicContact CE-CG 3.95Å; M97-Q114 PolarHBondContact N-O 2.78Å; M97-Q114 PolarHBondContact O-N 2.86Å; Q114-A124 HydrophobicContact CB-CB 3.93Å
115Y98.8Very high98Very high53 Ų5359.1 Ų59.121%0.20830%0.304CS..EExtended strand (participates in β ladder)trans-124.6142.8-178-67.3-100.1000110.7L94 Q95 N113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 4.19Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.37Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.42Å; Y115-Y122 WeakPolarHBondContact O-CB 3.29Å; Y115-Y122 PolarHBondContact O-N 3.19Å; Y115-I123 HydrophobicContact CD2-CG2 4.1Å; Y115-I123 HydrophobicContact CG-CG2 4.4Å; Y115-I123 PolarHBondContact N-O 3.05Å; Y115-I123 PolarHBondContact O-N 3.37Å; Y115-W146 AromaticContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CZ3 4.23Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 AromaticContact CE2-CZ3 3.99Å; Y115-W146 HydrophobicContact CE2-CZ3 3.99Å; Y115-W146 AromaticContact CZ-CH2 3.87Å
116A98.8Very high98.2Very high18 Ų1856 Ų5615%0.14929%0.288CS..EExtended strand (participates in β ladder)trans-127.5145172.600000110.6L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.27Å; Q95-A116 HydrophobicContact CB-CB 4.42Å; Q95-A116 PolarHBondContact N-O 3.47Å; Q95-A116 PolarHBondContact O-N 2.91Å; A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.28Å
117Y98.8Very high98.4Very high10 Ų1062 Ų624%0.03931%0.312CS..EExtended strand (participates in β ladder)trans-126.3126.7176.8-173.3-121000110.2L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.05Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.57Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 4.05Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.43Å; Y84-Y117 HydrophobicContact CE2-CD1 3.43Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.43Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 3.48Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.26Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 3.01Å; T93-Y117 WeakPolarHBondContact O-CA 3.44Å; T93-Y117 WeakPolarHBondContact O-CD2 3.46Å; Y117-G119 PolarHBondContact O-N 3.34Å; Y117-K120 PolarHBondContact N-O 2.93Å; Y117-K120 PolarHBondContact O-N 3.01Å; Y117-K120 VanDerWaalsContact O-N 3.09Å
118D98.3Very high98.5Very high65 Ų6557.6 Ų57.635%0.34830%0.301SS..THydrogen-bonded Turntrans49.440.4-174.7-66-21.9000113.1H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 WeakPolarHBondContact CB-OD1 3.13Å; H92-D118 IonicContact CE1-OD2 3.96Å; H92-D118 IonicContact CG-OD1 3.06Å; H92-D118 IonicContact CG-OD2 2.63Å; H92-D118 IonicContact ND1-OD1 3.74Å; H92-D118 IonicContact ND1-OD2 3.86Å; H92-D118 PolarHBondContact ND1-OD2 3.14Å; T93-D118 PolarHBondContact N-OD1 3.45Å; T93-D118 PolarHBondContact O-N 2.97Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.32Å
119G97.8Very high98.5Very high60 Ų6055.7 Ų55.762%0.61929%0.291SS*.THydrogen-bonded Turntrans77.99.8176.700000115.3Y117Y117-G119 PolarHBondContact O-N 3.34Å
120K98.6Very high98.5Very high161 Ų16158.3 Ų58.370%0.729%0.293SS*.EExtended strand (participates in β ladder)trans-117.1147.4175.8-64179.8-179.2177.90110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.28Å; Y117-K120 PolarHBondContact N-O 2.93Å; Y117-K120 PolarHBondContact O-N 3.01Å; Y117-K120 VanDerWaalsContact O-N 3.09Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.32Å; K120-Y122 PolarHBondContact O-N 3.3Å
121D98.8Very high98.5Very high138 Ų13855.5 Ų55.574%0.73829%0.288SS*.EExtended strand (participates in β ladder)trans-53.4137.1173.9-65-11.7000110.6A135D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å
122Y98.8Very high98.5Very high9 Ų955.6 Ų55.64%0.03529%0.287CS..EExtended strand (participates in β ladder)trans-115.4-64.9178.4-178.7-114.7000110.7L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.25Å; L80-Y122 HydrophobicContact CD2-CD2 4.16Å; L80-Y122 HydrophobicContact CD2-CE1 3.68Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 HydrophobicContact CD2-CG 4.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.48Å; Y84-Y122 HydrophobicContact CE2-CD2 4.44Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.13Å; Y115-Y122 WeakPolarHBondContact O-CB 3.29Å; Y115-Y122 PolarHBondContact O-N 3.19Å; K120-Y122 PolarHBondContact O-N 3.3Å; Y122-A135 VanDerWaalsContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 3.3Å; Y122-A135 PolarHBondContact O-N 3.31Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 3.11Å; Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 VanDerWaalsContact CE2-CA 3.42Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 PolarHBondContact OH-OG1 2.96Å
123I98.8Very high98.5Very high4 Ų458.4 Ų58.42%0.02131%0.306CS..EExtended strand (participates in β ladder)trans-150.6141.4178.8-166.1168.8000110.4Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.1Å; Y115-I123 HydrophobicContact CG-CG2 4.4Å; Y115-I123 PolarHBondContact N-O 3.05Å; Y115-I123 PolarHBondContact O-N 3.37Å; I123-W132 HydrophobicContact CD1-CB 4.12Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.38Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; I123-T133 WeakPolarHBondContact CA-O 3.33Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-Q143 HydrophobicContact CD1-CB 3.82Å; I123-W146 HydrophobicContact CD1-CE3 4.2Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.14Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å
124A98.9Very high98.6Very high29 Ų2959 Ų5924%0.2431%0.312CS..EExtended strand (participates in β ladder)trans-135.2140179.800000111.9Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.93Å; A124-W132 VanDerWaalsContact C-CE3 3.46Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.47Å; A124-T133 PolarHBondContact N-O 2.73Å; A124-T133 PolarHBondContact O-N 3.04Å
125L98.9Very high98.6Very high14 Ų1457.5 Ų57.57%0.07332%0.315CS..EExtended strand (participates in β ladder)trans-71.2128.5170.7-175.365.6000108.7N113 L129 W132 A152 D155 L159N113-L125 HydrophobicContact CB-CB 3.99Å; N113-L125 HydrophobicContact CB-CD2 4.15Å; N113-L125 WeakPolarHBondContact O-CB 3.5Å; N113-L125 PolarHBondContact O-N 3.02Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.24Å; L125-W132 HydrophobicContact CB-CE3 3.97Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.6Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.27Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; L125-A152 HydrophobicContact CD1-CB 3.85Å; L125-D155 HydrophobicContact CD2-CB 4.04Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å
126N98.8Very high98.5Very high42 Ų4257.7 Ų57.723%0.22532%0.319CS..  trans-73.9163.3179.4-66.5-28.8000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.11Å; N126-D128 VanDerWaalsContact O-N 3.08Å; N126-L129 PolarHBondContact O-N 3.11Å; N126-S131 WeakPolarHBondContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-OG 3.34Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.03Å; N126-T133 WeakPolarHBondContact OD1-CB 3.45Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
127E98Very high98.5Very high138 Ų13862.1 Ų62.165%0.64535%0.345SS*.THydrogen-bonded Turntrans-59.6-22.2-178.8-67.2178.2-160.400114.1R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.49Å; R110-E127 IonicContact NH1-OE1 3.44Å; R110-E127 PolarHBondContact NH1-OE1 2.84Å; R110-E127 IonicContact NH1-OE2 3.37Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 2.66Å; E127-L129 PolarHBondContact O-N 3.16Å
128D98Very high98.5Very high81 Ų8161.9 Ų61.943%0.43335%0.345SS..THydrogen-bonded Turntrans-71.9-7.917568.94000113.6N126 R130 S131N126-D128 PolarHBondContact O-N 3.11Å; N126-D128 VanDerWaalsContact O-N 3.08Å; D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.42Å; D128-R130 PolarHBondContact O-N 3.48Å; D128-R130 PolarHBondContact OD1-N 2.85Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 VanDerWaalsContact OD1-OG 3.11Å; D128-S131 WeakPolarHBondContact OD2-CB 3.18Å; D128-S131 PolarHBondContact OD2-OG 2.9Å
129L98.4Very high98.5Very high9 Ų958.8 Ų58.85%0.04733%0.329CS..SBendtrans51.433-175-52.1-177.8000112.8L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.15Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.24Å; N126-L129 PolarHBondContact O-N 3.11Å; E127-L129 PolarHBondContact O-N 3.16Å; L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.86Å; L129-R156 HydrophobicContact CD1-CG 4.07Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130R98.1Very high98.5Very high169 Ų16959.4 Ų59.464%0.63832%0.315SS*.SBendtrans-138.7-30.6-174.1-72.1168.6-171.1-100.70112.8D128D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.42Å; D128-R130 PolarHBondContact O-N 3.48Å; D128-R130 PolarHBondContact OD1-N 2.85Å
131S98.3Very high98.5Very high39 Ų3954.7 Ų54.727%0.27330%0.297SS..  trans-119.4163-177.463.50000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-OG 3.34Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.03Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 VanDerWaalsContact OD1-OG 3.11Å; D128-S131 WeakPolarHBondContact OD2-CB 3.18Å; D128-S131 PolarHBondContact OD2-OG 2.9Å
132W98.8Very high98.5Very high9 Ų948.9 Ų48.93%0.03427%0.266CS..EExtended strand (participates in β ladder)trans-120.1146.9-177.6-61.691.6000110.9I123 A124 L125 Q143 W146 V151 A152 D155I123-W132 HydrophobicContact CD1-CB 4.12Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.38Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; A124-W132 VanDerWaalsContact C-CE3 3.46Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.47Å; L125-W132 HydrophobicContact CB-CE3 3.97Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.6Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.27Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; W132-Q143 HydrophobicContact CB-CG 4.17Å; W132-Q143 PolarHBondContact O-NE2 3.43Å; W132-Q143 VanDerWaalsContact O-NE2 3.16Å; W132-W146 AromaticContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CZ3 4.4Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CE3-CZ3 3.88Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 AromaticContact CH2-CZ3 3.37Å; W132-W146 HydrophobicContact CH2-CZ3 3.37Å; W132-W146 HydrophobicContact CZ2-CD2 4.45Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.66Å; W132-W146 HydrophobicContact CZ3-CE3 3.66Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-V151 HydrophobicContact CZ2-CB 4.4Å; W132-V151 HydrophobicContact CZ2-CG1 4.11Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; W132-D155 VanDerWaalsContact CH2-OD2 3.23Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.47Å
133T98.8Very high98.5Very high80 Ų8050.2 Ų50.249%0.49127%0.273SS..EExtended strand (participates in β ladder)trans-107.3116165.8-65.90000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.33Å; A124-T133 PolarHBondContact N-O 2.73Å; A124-T133 PolarHBondContact O-N 3.04Å; N126-T133 WeakPolarHBondContact OD1-CB 3.45Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
134A98.8Very high98.5Very high22 Ų2257.6 Ų57.618%0.18230%0.301CS..EExtended strand (participates in β ladder)trans-93.4132.4174.600000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.71Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.37Å
135A98.6Very high98.5Very high58 Ų5861.7 Ų61.748%0.47931%0.313SS..SBendtrans-74.4-31.1-176.400000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å; Y122-A135 VanDerWaalsContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 3.3Å; Y122-A135 PolarHBondContact O-N 3.31Å
136D98.4Very high98.5Very high56 Ų5663.7 Ų63.730%0.29932%0.32SS..SBendtrans-151.5-174.5-17968.821000113.4Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 3.2Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.38Å; D136-A138 WeakPolarHBondContact OD1-CA 2.97Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 3.09Å; D136-A139 PolarHBondContact O-N 2.88Å; D136-A139 PolarHBondContact OD1-N 3.4Å; D136-Q140 WeakPolarHBondContact O-CG 3.32Å; D136-Q140 PolarHBondContact O-N 2.92Å
137T98.2Very high98.4Very high111 Ų11166.1 Ų66.168%0.68133%0.33SS*.THydrogen-bonded Turntrans-65.7-28.2-179.251.40000113.7
138A98.1Very high98.5Very high6 Ų663.7 Ų63.75%0.0533%0.333CS..THydrogen-bonded Turntrans-72.5-44.5175.400000109.8Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.14Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 3.11Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.38Å; D136-A138 WeakPolarHBondContact OD1-CA 2.97Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 3.09Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.2Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.22Å; A138-I141 PolarHBondContact O-N 3.47Å
139A98.6Very high98.5Very high0 Ų062.7 Ų62.70%034%0.336CS..Hα-helixtrans-60.1-33.6174.500000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 VanDerWaalsContact CE2-CA 3.42Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; A134-A139 HydrophobicContact CB-CB 3.71Å; D136-A139 PolarHBondContact O-N 2.88Å; D136-A139 PolarHBondContact OD1-N 3.4Å; A139-I141 PolarHBondContact O-N 3.24Å; A139-T142 WeakPolarHBondContact O-CB 3.37Å; A139-T142 PolarHBondContact O-N 3.39Å; A139-Q143 PolarHBondContact O-N 3.24Å
140Q98.8Very high98.5Very high73 Ų7369.6 Ų69.634%0.34136%0.361SS..Hα-helixtrans-60.7-26.2173.8-73.8174.810.700113.2A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3.32Å; D136-Q140 PolarHBondContact O-N 2.92Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.2Å; Q140-R144 WeakPolarHBondContact O-CG 3.37Å; Q140-R144 PolarHBondContact O-N 3.12Å; Q140-R144 VanDerWaalsContact O-N 3.14Å
141I98.4Very high98.5Very high62 Ų6262.8 Ų62.832%0.31834%0.339SS..Hα-helixtrans-66.2-46173.8-58.3170.5000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CB 4.47Å; Y83-I141 HydrophobicContact CD2-CD1 4.47Å; Y83-I141 HydrophobicContact CE1-CG2 4.16Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.14Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.22Å; A138-I141 PolarHBondContact O-N 3.47Å; A139-I141 PolarHBondContact O-N 3.24Å; I141-K145 WeakPolarHBondContact O-CG 3.25Å; I141-K145 PolarHBondContact O-N 3.13Å
142T98.4Very high98.5Very high15 Ų1561.3 Ų61.39%0.09233%0.329CS..Hα-helixtrans-63.3-46.7174.9-67.80000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 PolarHBondContact OH-OG1 2.96Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; A139-T142 WeakPolarHBondContact O-CB 3.37Å; A139-T142 PolarHBondContact O-N 3.39Å; T142-R144 PolarHBondContact O-N 3.34Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 2.83Å; T142-K145 VanDerWaalsContact O-N 3.09Å; T142-W146 HydrophobicContact CG2-CD2 3.65Å; T142-W146 VanDerWaalsContact CG2-CE2 3.46Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.05Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.8Å; T142-W146 HydrophobicContact CG2-CZ3 4.38Å; T142-W146 PolarHBondContact O-N 3.37Å
143Q98.8Very high98.5Very high38 Ų3865.1 Ų65.118%0.17835%0.347CS..Hα-helixtrans-51.4-52.7179.1177.4173.316.800111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.82Å; W132-Q143 HydrophobicContact CB-CG 4.17Å; W132-Q143 PolarHBondContact O-NE2 3.43Å; W132-Q143 VanDerWaalsContact O-NE2 3.16Å; A134-Q143 HydrophobicContact CB-CB 4.37Å; A139-Q143 PolarHBondContact O-N 3.24Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.38Å; Q143-W146 PolarHBondContact O-N 3.49Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.23Å; Q143-E147 PolarHBondContact NE2-OE1 3.31Å; Q143-E147 WeakPolarHBondContact O-CB 3.47Å; Q143-E147 WeakPolarHBondContact O-CG 3.47Å; Q143-E147 PolarHBondContact O-N 3.12Å
144R98.7Very high98.4Very high158 Ų15867.4 Ų67.460%0.59635%0.352SS*.Hα-helixtrans-60.3-38.6-179.2-68.6170.9-166.8159.17.9112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.37Å; Q140-R144 PolarHBondContact O-N 3.12Å; Q140-R144 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 3.34Å; R144-A148 WeakPolarHBondContact O-CB 3.37Å; R144-A148 PolarHBondContact O-N 3.27Å; R144-A148 VanDerWaalsContact O-N 3.07Å
145K98.3Very high98.4Very high115 Ų11567.9 Ų67.950%0.535%0.352SS..Hα-helixtrans-66.2-43.9176.6-71.1177.4177.1-175.90111.3Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.76Å; I141-K145 WeakPolarHBondContact O-CG 3.25Å; I141-K145 PolarHBondContact O-N 3.13Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 2.83Å; T142-K145 VanDerWaalsContact O-N 3.09Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.38Å; K145-A148 PolarHBondContact O-N 3.49Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 3.44Å
146W98.5Very high98.4Very high56 Ų5667.7 Ų67.721%0.21234%0.338CS..Hα-helixtrans-70.3-37.1-178.4-75.98.6000112.7Y115 I123 W132 T142 Q143 A149 R150 V151Y115-W146 AromaticContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CH2 3.81Å; Y115-W146 HydrophobicContact CD2-CZ3 4.23Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 AromaticContact CE2-CZ3 3.99Å; Y115-W146 HydrophobicContact CE2-CZ3 3.99Å; Y115-W146 AromaticContact CZ-CH2 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.2Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.14Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å; W132-W146 AromaticContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CZ3 4.4Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CE3-CZ3 3.88Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 AromaticContact CH2-CZ3 3.37Å; W132-W146 HydrophobicContact CH2-CZ3 3.37Å; W132-W146 HydrophobicContact CZ2-CD2 4.45Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.66Å; W132-W146 HydrophobicContact CZ3-CE3 3.66Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.65Å; T142-W146 VanDerWaalsContact CG2-CE2 3.46Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.05Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.8Å; T142-W146 HydrophobicContact CG2-CZ3 4.38Å; T142-W146 PolarHBondContact O-N 3.37Å; Q143-W146 PolarHBondContact O-N 3.49Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.36Å; W146-R150 WeakPolarHBondContact O-CA 3.21Å; W146-R150 PolarHBondContact O-N 3.46Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.88Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.28Å; W146-V151 HydrophobicContact CD2-CG2 4.47Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.4Å; W146-V151 HydrophobicContact CG-CG2 3.81Å; W146-V151 PolarHBondContact O-N 2.83Å
147E98.6Very high98.4Very high94 Ų9468 Ų6844%0.43935%0.349SS..Hα-helixtrans-64-46.4171.9-73170.5174.200111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.23Å; Q143-E147 PolarHBondContact NE2-OE1 3.31Å; Q143-E147 WeakPolarHBondContact O-CB 3.47Å; Q143-E147 WeakPolarHBondContact O-CG 3.47Å; Q143-E147 PolarHBondContact O-N 3.12Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.16Å; E147-R150 PolarHBondContact O-N 2.88Å; E147-R150 VanDerWaalsContact O-N 3.13Å
148A98.5Very high98.4Very high87 Ų8766.2 Ų66.272%0.71933%0.33SS*.Hα-helixtrans-62.1-36.7176.800000112.7R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.37Å; R144-A148 PolarHBondContact O-N 3.27Å; R144-A148 VanDerWaalsContact O-N 3.07Å; K145-A148 PolarHBondContact O-N 3.49Å; A148-R150 VanDerWaalsContact C-N 3.35Å
149A98.3Very high98.4Very high59 Ų5966 Ų6649%0.48833%0.328SS..THydrogen-bonded Turntrans-87.60.5177.600000114K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 3.44Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.36Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.16Å; A149-V151 VanDerWaalsContact C-N 3.28Å; A149-V151 HydrophobicContact CB-CG2 4.08Å; A149-V151 PolarHBondContact O-N 2.82Å
150R98.1Very high98.4Very high154 Ų15471.3 Ų71.358%0.58135%0.353SS*.THydrogen-bonded Turntrans53.140-178.3-57.1178.8172.3-144.76.7114.1W146 E147 A148 A152 E153W146-R150 WeakPolarHBondContact O-CA 3.21Å; W146-R150 PolarHBondContact O-N 3.46Å; E147-R150 PolarHBondContact O-N 2.88Å; E147-R150 VanDerWaalsContact O-N 3.13Å; A148-R150 VanDerWaalsContact C-N 3.35Å; R150-A152 PolarHBondContact O-N 3.31Å; R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.41Å; R150-E153 IonicContact CZ-OE1 3.89Å; R150-E153 IonicContact NE-OE1 3.39Å; R150-E153 IonicContact NH1-OE1 3.15Å; R150-E153 PolarHBondContact NH1-OE1 3.25Å; R150-E153 VanDerWaalsContact NH1-OE1 3.15Å; R150-E153 IonicContact NH1-OE2 3.82Å; R150-E153 WeakPolarHBondContact O-CB 3.4Å; R150-E153 PolarHBondContact O-N 3.35Å
151V98.4Very high98.4Very high27 Ų2768.8 Ų68.816%0.16435%0.347CS..Hα-helixtrans-58.7-37.2-177.5177.20000111.8W132 W146 A149 E153 Q154 D155W132-V151 HydrophobicContact CZ2-CB 4.4Å; W132-V151 HydrophobicContact CZ2-CG1 4.11Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.88Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.28Å; W146-V151 HydrophobicContact CD2-CG2 4.47Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.4Å; W146-V151 HydrophobicContact CG-CG2 3.81Å; W146-V151 PolarHBondContact O-N 2.83Å; A149-V151 VanDerWaalsContact C-N 3.28Å; A149-V151 HydrophobicContact CB-CG2 4.08Å; A149-V151 PolarHBondContact O-N 2.82Å; V151-E153 PolarHBondContact O-N 3.3Å; V151-E153 VanDerWaalsContact O-N 3.15Å; V151-Q154 WeakPolarHBondContact O-CB 3.25Å; V151-Q154 PolarHBondContact O-N 2.87Å; V151-D155 PolarHBondContact O-N 3.05Å; V151-D155 VanDerWaalsContact O-N 3.09Å
152A98.6Very high98.3Very high7 Ų769.4 Ų69.46%0.05835%0.349CS..Hα-helixtrans-58.6-29.8177.700000113.4L125 W132 R150 Q154 R156L125-A152 HydrophobicContact CD1-CB 3.85Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; R150-A152 PolarHBondContact O-N 3.31Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-R156 WeakPolarHBondContact O-CB 3.44Å; A152-R156 PolarHBondContact O-N 3.34Å
153E98.3Very high98.3Very high89 Ų8968.7 Ų68.742%0.41635%0.345SS..Hα-helixtrans-68.9-34.9176.7-64.2179.8-167.200111.7R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.41Å; R150-E153 IonicContact CZ-OE1 3.89Å; R150-E153 IonicContact NE-OE1 3.39Å; R150-E153 IonicContact NH1-OE1 3.15Å; R150-E153 PolarHBondContact NH1-OE1 3.25Å; R150-E153 VanDerWaalsContact NH1-OE1 3.15Å; R150-E153 IonicContact NH1-OE2 3.82Å; R150-E153 WeakPolarHBondContact O-CB 3.4Å; R150-E153 PolarHBondContact O-N 3.35Å; V151-E153 PolarHBondContact O-N 3.3Å; V151-E153 VanDerWaalsContact O-N 3.15Å; E153-A157 PolarHBondContact O-N 3.03Å; E153-A157 VanDerWaalsContact O-N 3.12Å
154Q97.3Very high98.3Very high128 Ų12867.2 Ų67.260%0.59834%0.339SS*.Hα-helixtrans-71.9-46.1177.5-58.6176.336.700110.6V151 A152 R156 A157 Y158V151-Q154 WeakPolarHBondContact O-CB 3.25Å; V151-Q154 PolarHBondContact O-N 2.87Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.17Å; Q154-A157 WeakPolarHBondContact O-CB 3.33Å; Q154-A157 PolarHBondContact O-N 3.24Å; Q154-Y158 PolarHBondContact O-N 3.27Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å
155D98Very high98.3Very high33 Ų3365.3 Ų65.318%0.17634%0.337CS..Hα-helixtrans-61.5-44.3176.7-68.4-18.9000111.1N113 L125 W132 V151 A157 Y158 L159N113-D155 VanDerWaalsContact ND2-CG 3.3Å; N113-D155 PolarHBondContact ND2-OD2 2.89Å; L125-D155 HydrophobicContact CD2-CB 4.04Å; W132-D155 VanDerWaalsContact CH2-OD2 3.23Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.47Å; V151-D155 PolarHBondContact O-N 3.05Å; V151-D155 VanDerWaalsContact O-N 3.09Å; D155-A157 VanDerWaalsContact C-N 3.32Å; D155-A157 PolarHBondContact O-N 2.96Å; D155-Y158 PolarHBondContact O-N 2.87Å; D155-L159 HydrophobicContact CB-CD1 4.48Å; D155-L159 WeakPolarHBondContact O-CB 3.44Å; D155-L159 WeakPolarHBondContact O-CG 3.44Å; D155-L159 PolarHBondContact O-N 3.07Å
156R98.4Very high98.3Very high53 Ų5362 Ų6220%0.232%0.321CS..Hα-helixtrans-58.7-43.6175.4-173.1178.973.2-140.9-4.8111.7L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.86Å; L129-R156 HydrophobicContact CD1-CG 4.07Å; A152-R156 WeakPolarHBondContact O-CB 3.44Å; A152-R156 PolarHBondContact O-N 3.34Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.17Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.86Å; R156-L159 PolarHBondContact O-N 2.64Å; R156-E160 WeakPolarHBondContact CD-OE1 3.33Å; R156-E160 HydrophobicContact CG-CG 3.92Å; R156-E160 WeakPolarHBondContact CG-OE1 3.41Å; R156-E160 WeakPolarHBondContact CG-OE2 3.38Å; R156-E160 IonicContact NE-OE2 3.61Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 WeakPolarHBondContact O-CG 3.5Å; R156-E160 PolarHBondContact O-N 2.89Å
157A98.5Very high98.3Very high64 Ų6459.3 Ų59.353%0.52931%0.311SS..Hα-helixtrans-61.1-39.3178.500000112.3E153 Q154 D155 G161E153-A157 PolarHBondContact O-N 3.03Å; E153-A157 VanDerWaalsContact O-N 3.12Å; Q154-A157 WeakPolarHBondContact O-CB 3.33Å; Q154-A157 PolarHBondContact O-N 3.24Å; D155-A157 VanDerWaalsContact C-N 3.32Å; D155-A157 PolarHBondContact O-N 2.96Å; A157-G161 PolarHBondContact O-N 3Å
158Y98.2Very high98.2Very high72 Ų7260.5 Ų60.528%0.28231%0.311SS..Iπ-helixtrans-66.4-48.8172.9168.8-99.7000112Y98 Q154 D155 R156 G161 M162 C163Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CE2-CE1 4.23Å; Q154-Y158 PolarHBondContact O-N 3.27Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å; D155-Y158 PolarHBondContact O-N 2.87Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.86Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.98Å; Y158-M162 HydrophobicContact CD2-CB 3.84Å; Y158-M162 HydrophobicContact CE2-CB 4.14Å; Y158-M162 PolarHBondContact O-N 3.03Å; Y158-M162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 HydrophobicContact CE2-CB 4.42Å; Y158-C163 WeakPolarHBondContact O-CB 3.26Å; Y158-C163 PolarHBondContact O-N 2.63Å
159L98.7Very high98.1Very high2 Ų261.8 Ų61.81%0.0130%0.298CS..Iπ-helixtrans-67.1-39-174.2-69.5168.6000112.8G99 L125 L129 D155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.39Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; D155-L159 HydrophobicContact CB-CD1 4.48Å; D155-L159 WeakPolarHBondContact O-CB 3.44Å; D155-L159 WeakPolarHBondContact O-CG 3.44Å; D155-L159 PolarHBondContact O-N 3.07Å; R156-L159 PolarHBondContact O-N 2.64Å; L159-V164 WeakPolarHBondContact O-CG2 3.36Å
160E98.3Very high98.1Very high111 Ų11159.1 Ų59.152%0.51928%0.275SS..Iπ-helixtrans-81.4-24.1178.2-68.4179.6164.100113.3L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.44Å; L108-E160 HydrophobicContact CD2-CG 3.7Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 WeakPolarHBondContact CD-OE1 3.33Å; R156-E160 HydrophobicContact CG-CG 3.92Å; R156-E160 WeakPolarHBondContact CG-OE1 3.41Å; R156-E160 WeakPolarHBondContact CG-OE2 3.38Å; R156-E160 IonicContact NE-OE2 3.61Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 WeakPolarHBondContact O-CG 3.5Å; R156-E160 PolarHBondContact O-N 2.89Å
161G98.3Very high98Very high21 Ų2152.6 Ų52.622%0.21625%0.251CS..Iπ-helixtrans-107.8-95.5-178.300000112.2A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.98Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.22Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 2.86Å; G161-E165 WeakPolarHBondContact O-CG 3.41Å; G161-E165 PolarHBondContact O-N 3.14Å
162M97.8Very high97.8Very high74 Ų7457.1 Ų57.137%0.36527%0.271SS..Iπ-helixtrans-53.1-41-169.5-70.4-63.5-69.600113.6Y158 V164 E165 W166Y158-M162 HydrophobicContact CD2-CB 3.84Å; Y158-M162 HydrophobicContact CE2-CB 4.14Å; Y158-M162 PolarHBondContact O-N 3.03Å; Y158-M162 VanDerWaalsContact O-N 3.16Å; M162-V164 PolarHBondContact O-N 3.14Å; M162-E165 PolarHBondContact O-N 3.06Å; M162-W166 WeakPolarHBondContact O-CB 3.33Å; M162-W166 PolarHBondContact O-N 3.15Å
163C98.6Very high97.6Very high0 Ų058.6 Ų58.60%028%0.278CS..Hα-helixtrans-60.4-48.8179.6-171.60000111.5M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.31Å; C100-C163 WeakPolarHBondContact SG-CB 3.29Å; C100-C163 PolarHBondContact SG-O 3.42Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.3Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 HydrophobicContact CE2-CB 4.42Å; Y158-C163 WeakPolarHBondContact O-CB 3.26Å; Y158-C163 PolarHBondContact O-N 2.63Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.22Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.38Å
164V98.6Very high97.4Very high8 Ų854.4 Ų54.45%0.04826%0.259CS..Hα-helixtrans-67.1-41.5-179.9174.50000111.2C100 V102 G106 L108 L159 G161 M162 R168C100-V164 HydrophobicContact CB-CG2 4.5Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.5Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.91Å; L159-V164 WeakPolarHBondContact O-CG2 3.36Å; G161-V164 PolarHBondContact O-N 2.86Å; M162-V164 PolarHBondContact O-N 3.14Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 2.89Å
165E98.4Very high97.1Very high117 Ų11752.6 Ų52.655%0.54725%0.249SC..Hα-helixtrans-61.3-47.3178.4-71.4176.4-176.800112G161 M162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.41Å; G161-E165 PolarHBondContact O-N 3.14Å; M162-E165 PolarHBondContact O-N 3.06Å; E165-R168 PolarHBondContact O-N 3.09Å; E165-R169 PolarHBondContact O-N 3.43Å; E165-R169 VanDerWaalsContact O-N 3.12Å
166W98.1Very high96.4Very high45 Ų4556.5 Ų56.517%0.1727%0.27CS..Hα-helixtrans-69.5-40.6178.6-81.4104000112.5M4 Y58 M162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.18Å; M4-W166 HydrophobicContact SD-CB 4.49Å; Y58-W166 AromaticContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CZ2 4.11Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.21Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.39Å; Y58-W166 AromaticContact CE2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CZ3 3.77Å; M162-W166 WeakPolarHBondContact O-CB 3.33Å; M162-W166 PolarHBondContact O-N 3.15Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 2.9Å; W166-R169 VanDerWaalsContact CZ3-CD 3.48Å; W166-R169 WeakPolarHBondContact O-CB 3.47Å; W166-R169 PolarHBondContact O-N 3.06Å; W166-R169 VanDerWaalsContact O-N 3.14Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.46Å; W166-Y170 PolarHBondContact O-N 2.99Å
167L98.3Very high95.7Very high0 Ų058 Ų580%028%0.284CS..Hα-helixtrans-57.7-45.5175.1175.352.4000111.3H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.45Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.06Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-L167 HydrophobicContact SD-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.38Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.73Å; L167-Y170 PolarHBondContact O-N 3.31Å; L167-L171 HydrophobicContact CD1-CD1 3.95Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.98Å; L167-L171 HydrophobicContact CG-CD1 4.07Å; L167-L171 VanDerWaalsContact O-CG 3.28Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.35Å
168R97Very high94.9Very high120 Ų12055.1 Ų55.145%0.45326%0.261SS..Hα-helixtrans-60.5-42.6175.7-71.5172.9-176.9-178.32112.4G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 3.24Å; G106-R168 PolarHBondContact O-NH2 2.87Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 2.89Å; E165-R168 PolarHBondContact O-N 3.09Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 2.9Å; R168-L171 PolarHBondContact O-N 2.99Å; R168-E172 PolarHBondContact O-N 3Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R96.9Very high93.6Very high114 Ų11456.7 Ų56.743%0.4327%0.27SS..Hα-helixtrans-61.8-43.2176.3178.3174.2172.196.9-4.4111.5E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.7Å; E54-R169 PolarHBondContact OE1-NE 2.9Å; E54-R169 IonicContact OE1-NH2 3.21Å; E54-R169 PolarHBondContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 3.68Å; E54-R169 IonicContact OE2-NE 3.77Å; E54-R169 PolarHBondContact OE2-NE 2.92Å; E54-R169 IonicContact OE2-NH2 3.63Å; E54-R169 PolarHBondContact OE2-NH2 3.26Å; E165-R169 PolarHBondContact O-N 3.43Å; E165-R169 VanDerWaalsContact O-N 3.12Å; W166-R169 VanDerWaalsContact CZ3-CD 3.48Å; W166-R169 WeakPolarHBondContact O-CB 3.47Å; W166-R169 PolarHBondContact O-N 3.06Å; W166-R169 VanDerWaalsContact O-N 3.14Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.73Å; R169-E172 PolarHBondContact O-N 2.9Å; R169-N173 WeakPolarHBondContact O-CB 3.44Å; R169-N173 PolarHBondContact O-N 3.18Å; R169-N173 PolarHBondContact O-OD1 2.98Å
170Y96.9Very high91.8Very high3 Ų365.6 Ų65.61%0.01230%0.304CS..Hα-helixtrans-68-37.1179.4-61.3-28.1000112.9M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.17Å; F32-Y170 AromaticContact CE2-CE2 3.62Å; F32-Y170 HydrophobicContact CE2-CE2 3.62Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.22Å; F32-Y170 AromaticContact CZ-CE2 3.76Å; F32-Y170 HydrophobicContact CZ-CE2 3.76Å; W50-Y170 HydrophobicContact CE3-CD1 4.45Å; W50-Y170 HydrophobicContact CH2-CG 4.16Å; W50-Y170 AromaticContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD2 4.37Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; I51-Y170 HydrophobicContact CD1-CD1 3.72Å; I51-Y170 HydrophobicContact CD1-CE1 3.23Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 3.13Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.46Å; W166-Y170 PolarHBondContact O-N 2.99Å; L167-Y170 PolarHBondContact O-N 3.31Å; Y170-E172 VanDerWaalsContact C-N 3.35Å; Y170-N173 PolarHBondContact O-N 2.92Å; Y170-G174 PolarHBondContact O-N 3.16Å
171L96.3Very high89.5Confident16 Ų1667.3 Ų67.38%0.08434%0.337CS..Hα-helixtrans-63-41.6173.3-69.1167.5000111.8H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.03Å; V27-L171 HydrophobicContact CG1-CD2 4.07Å; L167-L171 HydrophobicContact CD1-CD1 3.95Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.98Å; L167-L171 HydrophobicContact CG-CD1 4.07Å; L167-L171 VanDerWaalsContact O-CG 3.28Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.35Å; R168-L171 PolarHBondContact O-N 2.99Å; L171-G174 CarbonylContact O-C 3.58Å; L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.42Å; L171-K175 PolarHBondContact O-N 3.18Å; L171-L178 HydrophobicContact CD2-CB 4.33Å; L171-L178 HydrophobicContact CD2-CD1 4.28Å
172E95.2Very high89.1Confident123 Ų12369.6 Ų69.658%0.57534%0.343SS*.Hα-helixtrans-67.1-45175.6-172.861.7-152.400111.6R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 2.9Å; Y170-E172 VanDerWaalsContact C-N 3.35Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.4Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.33Å
173N94.3Very high88.6Confident37 Ų3769.4 Ų69.420%0.19834%0.342CS..Hα-helixtrans-62.3-39.5177.8-65.4-6.6000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.39Å; Q53-N173 PolarHBondContact NE2-ND2 3.23Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 2.85Å; E54-N173 PolarHBondContact OE1-ND2 3.07Å; E54-N173 VanDerWaalsContact OE1-ND2 3.12Å; R169-N173 WeakPolarHBondContact O-CB 3.44Å; R169-N173 PolarHBondContact O-N 3.18Å; R169-N173 PolarHBondContact O-OD1 2.98Å; Y170-N173 PolarHBondContact O-N 2.92Å
174G93.1Very high88.1Confident2 Ų273.2 Ų73.22%0.02136%0.361CS..THydrogen-bonded Turntrans-9913.3-174.800000114.4Y170 L171 E172 D176 T177 L178Y170-G174 PolarHBondContact O-N 3.16Å; L171-G174 CarbonylContact O-C 3.58Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.4Å; G174-D176 VanDerWaalsContact C-N 3.27Å; G174-D176 PolarHBondContact O-N 3.07Å; G174-D176 VanDerWaalsContact O-N 3.11Å; G174-T177 WeakPolarHBondContact O-CA 3.42Å; G174-T177 PolarHBondContact O-N 3.43Å; G174-T177 PolarHBondContact O-OG1 2.73Å; G174-L178 PolarHBondContact O-N 3.13Å
175K90.5Very high87.4Confident90 Ų9077.1 Ų77.139%0.39138%0.379SS..Hα-helixtrans-48.1-45.2-168.6-168.2176.4-168.4166.90114.3L171 E172 T177 E179L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.42Å; L171-K175 PolarHBondContact O-N 3.18Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.33Å; K175-T177 PolarHBondContact O-N 3.37Å; K175-E179 WeakPolarHBondContact CE-OE2 3.44Å; K175-E179 VanDerWaalsContact CG-CD 3.46Å; K175-E179 HydrophobicContact CG-CG 4.12Å; K175-E179 VanDerWaalsContact CG-OE2 3.23Å; K175-E179 WeakPolarHBondContact CG-OE2 3.43Å; K175-E179 WeakPolarHBondContact O-CB 3.32Å; K175-E179 PolarHBondContact O-N 3.15Å
176D85.1Confident86.7Confident115 Ų11574.6 Ų74.662%0.61537%0.368SS*.Hα-helixtrans-66.2-19.9-179.2-81.7-42.8000114.4G174 R180G174-D176 VanDerWaalsContact C-N 3.27Å; G174-D176 PolarHBondContact O-N 3.07Å; G174-D176 VanDerWaalsContact O-N 3.11Å; D176-R180 WeakPolarHBondContact O-CD 3.31Å; D176-R180 PolarHBondContact O-NE 2.95Å; D176-R180 VanDerWaalsContact O-NE 3.07Å; D176-R180 IonicContact OD1-CZ 3.97Å; D176-R180 IonicContact OD1-NH2 2.97Å; D176-R180 PolarHBondContact OD1-NH2 2.82Å
177T83.1Confident86Confident83 Ų8376.5 Ų76.551%0.50938%0.382SS..Hα-helixtrans-109.3-37.2-177.853.60000113.3G174 K175G174-T177 WeakPolarHBondContact O-CA 3.42Å; G174-T177 PolarHBondContact O-N 3.43Å; G174-T177 PolarHBondContact O-OG1 2.73Å; K175-T177 PolarHBondContact O-N 3.37Å
178L81.1Confident85.1Confident5 Ų582 Ų823%0.02641%0.409CS..Hα-helixtrans-89.3-32.3-171.9-63.1172.9000113V27 T30 W50 L171 G174 R180V27-L178 HydrophobicContact CB-CD1 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.4Å; T30-L178 HydrophobicContact CG2-CD2 4.26Å; W50-L178 HydrophobicContact CZ2-CD1 4.02Å; W50-L178 HydrophobicContact CZ2-CD2 4.44Å; L171-L178 HydrophobicContact CD2-CB 4.33Å; L171-L178 HydrophobicContact CD2-CD1 4.28Å; G174-L178 PolarHBondContact O-N 3.13Å; L178-R180 VanDerWaalsContact C-N 3.3Å; L178-R180 PolarHBondContact O-N 3.38Å
179E71.3Confident84.2Confident105 Ų10579.1 Ų79.149%0.49141%0.405SS..THydrogen-bonded Turntrans-83.8-4.2179.3-63.4-173.2166.900113.6K175K175-E179 WeakPolarHBondContact CE-OE2 3.44Å; K175-E179 VanDerWaalsContact CG-CD 3.46Å; K175-E179 HydrophobicContact CG-CG 4.12Å; K175-E179 VanDerWaalsContact CG-OE2 3.23Å; K175-E179 WeakPolarHBondContact CG-OE2 3.43Å; K175-E179 WeakPolarHBondContact O-CB 3.32Å; K175-E179 PolarHBondContact O-N 3.15Å
180R61.5Low83.1Confident189 Ų18976.2 Ų76.271%0.71340%0.403SS*.THydrogen-bonded Turntrans-97.2-6.6178.7-61.1-171.1-169.8175.39.8113.5D176 L178D176-R180 WeakPolarHBondContact O-CD 3.31Å; D176-R180 PolarHBondContact O-NE 2.95Å; D176-R180 VanDerWaalsContact O-NE 3.07Å; D176-R180 IonicContact OD1-CZ 3.97Å; D176-R180 IonicContact OD1-NH2 2.97Å; D176-R180 PolarHBondContact OD1-NH2 2.82Å; L178-R180 VanDerWaalsContact C-N 3.3Å; L178-R180 PolarHBondContact O-N 3.38Å
181A49.3Very low81.9Confident146 Ų14682.8 Ų82.8100%1.20744%0.439SS*.  trans-85.70-179.200000111.9

Retrieved 181 of 181 residues in 76.3 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).