A0A060VD08_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VD08, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 340 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
1S94.1Very high98.1Very high99 Ų9936.3 Ų36.369%0.69220%0.2SC*.  0159.5040.30000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.48Å; S1-V102 VanDerWaalsContact CB-O 3.27Å; S1-V102 WeakPolarHBondContact CB-O 3.48Å
2H97.5Very high98.1Very high43 Ų4334.6 Ų34.620%0.19919%0.192CC..EExtended strand (participates in β ladder)trans-135.8159.7-178.7-64.7-77.5000110.8D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.33Å; H2-D28 IonicContact CE1-OD2 3.73Å; H2-D28 IonicContact CG-OD2 2.99Å; H2-D28 IonicContact ND1-OD1 3.75Å; H2-D28 IonicContact ND1-OD2 3.96Å; H2-D28 PolarHBondContact ND1-OD2 2.88Å; H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.03Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.91Å; H2-V102 PolarHBondContact O-N 2.88Å; H2-L167 HydrophobicContact CB-CD1 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.41Å
3S98.1Very high97.9Very high22 Ų2237.5 Ų37.515%0.15420%0.198CC..EExtended strand (participates in β ladder)trans-135.8149.3179.865.60000111.3V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.21Å; S3-D28 PolarHBondContact N-OD1 2.62Å; S3-D28 PolarHBondContact O-N 3.05Å; S3-D28 PolarHBondContact OG-OD1 2.79Å; S3-C100 WeakPolarHBondContact CA-O 3.4Å; S3-D101 WeakPolarHBondContact CB-OD1 3.27Å
4M98.6Very high97.6Very high3 Ų338.6 Ų38.62%0.01521%0.209CC..EExtended strand (participates in β ladder)trans-122.4126166.4-174.2169.562.400108.4Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.16Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 4.07Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; M4-F32 HydrophobicContact CG-CE1 4.34Å; M4-F32 HydrophobicContact CG-CZ 4.5Å; M4-F32 HydrophobicContact SD-CZ 4.16Å; M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.33Å; M4-C100 PolarHBondContact N-O 2.92Å; M4-C100 PolarHBondContact O-N 3.01Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 WeakPolarHBondContact CE-O 3.3Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.39Å; M4-L167 HydrophobicContact SD-CB 4.49Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å
5R98.6Very high97.2Very high50 Ų5042 Ų4219%0.18926%0.257CS..EExtended strand (participates in β ladder)trans-131.8136.1-176.9-58.1-64.5177.3815.1110.7F7 G25 Y26 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; R5-Y26 PolarHBondContact N-O 3.43Å; R5-Y26 PolarHBondContact O-N 2.99Å; R5-D101 IonicContact CZ-OD1 2.91Å; R5-D101 IonicContact NE-OD1 3.03Å; R5-D101 PolarHBondContact NE-OD1 3.32Å; R5-D101 IonicContact NH2-OD1 2.66Å; R5-D101 PolarHBondContact NH2-OD1 2.69Å; R5-D101 IonicContact NH2-OD2 3.68Å; R5-D101 PolarHBondContact NH2-OD2 3.5Å; R5-Y112 VanDerWaalsContact NH2-CZ 3.3Å; R5-Y112 PolarHBondContact NH2-OH 3.24Å
6Y98.7Very high96.9Very high8 Ų853 Ų533%0.03129%0.292CS..EExtended strand (participates in β ladder)trans-113.5135.7169.5-70-89.4000109.5M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.16Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 4.07Å; Y6-F8 HydrophobicContact CD1-CE1 4.36Å; Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 WeakPolarHBondContact CA-O 3.21Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.23Å; Y6-V33 HydrophobicContact CE1-CG2 3.92Å; Y6-M97 WeakPolarHBondContact O-CA 3.3Å; Y6-Y98 AromaticContact CD2-CE2 3.83Å; Y6-Y98 HydrophobicContact CD2-CE2 3.83Å; Y6-Y98 AromaticContact CD2-CZ 3.94Å; Y6-Y98 HydrophobicContact CG-CE1 4.41Å; Y6-Y98 HydrophobicContact CG-CE2 4.24Å; Y6-Y98 AromaticContact CG-CZ 3.88Å; Y6-Y98 PolarHBondContact N-O 2.98Å; Y6-Y98 PolarHBondContact O-N 2.98Å; Y6-Y98 VanDerWaalsContact O-N 3.08Å
7F98.8Very high96.6Very high85 Ų8553.5 Ų53.537%0.37331%0.312SS..EExtended strand (participates in β ladder)trans-122.6120.1177.5-57-94.9000109.2R5 A23 V24 Y26 I96 M97R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; F7-A23 WeakPolarHBondContact O-CA 3.4Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.34Å; F7-V24 PolarHBondContact N-O 2.66Å; F7-V24 PolarHBondContact O-N 2.81Å; F7-Y26 HydrophobicContact CD2-CD2 4.13Å; F7-Y26 HydrophobicContact CE2-CD2 4.17Å; F7-I96 CarbonylContact C-O 3.55Å; F7-I96 WeakPolarHBondContact CA-O 3.27Å; F7-M97 HydrophobicContact CD1-CB 3.93Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.07Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4.02Å
8F98.7Very high96.5Very high1 Ų156 Ų560%0.00432%0.32CS..EExtended strand (participates in β ladder)trans-110.4142.2175.3-52.1-19.6000109.6Y6 F21 I22 A23 M66 H69 Q95 I96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.36Å; F8-F21 HydrophobicContact CB-CE2 3.94Å; F8-F21 HydrophobicContact CB-CZ 4.05Å; F8-F21 HydrophobicContact CD1-CZ 4.26Å; F8-F21 HydrophobicContact CD2-CE2 4.19Å; F8-F21 AromaticContact CD2-CZ 3.95Å; F8-F21 HydrophobicContact CD2-CZ 3.95Å; F8-F21 HydrophobicContact CE2-CZ 4.41Å; F8-F21 HydrophobicContact CG-CE2 4.17Å; F8-F21 AromaticContact CG-CZ 3.86Å; F8-F21 HydrophobicContact CG-CZ 3.86Å; F8-I22 CarbonylContact C-O 3.56Å; F8-I22 WeakPolarHBondContact CA-O 3.26Å; F8-A23 HydrophobicContact CD1-CB 3.3Å; F8-A23 HydrophobicContact CE1-CB 3.5Å; F8-A23 VanDerWaalsContact CE1-CB 3.5Å; F8-A23 HydrophobicContact CG-CB 4.23Å; F8-M66 HydrophobicContact CE1-CE 4.3Å; F8-M66 HydrophobicContact CE1-SD 3.81Å; F8-M66 HydrophobicContact CE2-CE 4.45Å; F8-M66 HydrophobicContact CE2-SD 4.48Å; F8-M66 HydrophobicContact CZ-CE 3.67Å; F8-M66 HydrophobicContact CZ-SD 3.69Å; F8-H69 HydrophobicContact CE2-CB 4.4Å; F8-H69 AromaticContact CE2-CG 3.91Å; F8-Q95 WeakPolarHBondContact O-CA 3.45Å; F8-I96 HydrophobicContact CB-CB 4.2Å; F8-I96 PolarHBondContact N-O 3.44Å; F8-I96 PolarHBondContact O-N 3.06Å; F8-Y98 HydrophobicContact CD2-CE1 4.19Å; F8-Y98 HydrophobicContact CE1-CE1 4.05Å; F8-Y98 AromaticContact CE2-CE1 3.56Å; F8-Y98 HydrophobicContact CE2-CE1 3.56Å; F8-Y98 AromaticContact CZ-CE1 3.48Å; F8-Y98 HydrophobicContact CZ-CE1 3.48Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; F8-Y98 AromaticContact CZ-CZ 3.77Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.33Å
9T98.8Very high96.5Very high45 Ų4554.3 Ų54.328%0.27631%0.312SS..EExtended strand (participates in β ladder)trans-136.8123.4175.6-57.70000109.2V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4Å; T9-F21 WeakPolarHBondContact O-CA 3.46Å; T9-I22 PolarHBondContact N-O 3.02Å; T9-I22 PolarHBondContact O-N 3.36Å; T9-T93 HydrophobicContact CG2-CG2 4Å; T9-I94 WeakPolarHBondContact CA-O 3.42Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å
10S98.6Very high96.6Very high2 Ų255 Ų551%0.01431%0.309CS..EExtended strand (participates in β ladder)trans-120.4117.7-179.3-67.10000109.3R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.57Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.36Å; S10-F21 WeakPolarHBondContact OG-CD2 3.39Å; S10-D73 WeakPolarHBondContact OG-CB 3.31Å; S10-D73 PolarHBondContact OG-OD2 3.34Å; S10-T93 CarbonylContact O-C 3.52Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.28Å; S10-I94 PolarHBondContact N-O 2.86Å; S10-I94 PolarHBondContact O-N 3.38Å
11V98.5Very high96.7Very high41 Ų4152.4 Ų52.425%0.24829%0.294CS..EExtended strand (participates in β ladder)trans-118.2114.8-175.9-173.80000109.5T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4Å; V11-P19 CarbonylContact O-C 3.52Å; V11-P19 WeakPolarHBondContact O-CA 3.09Å; V11-P19 WeakPolarHBondContact O-CB 3.33Å; V11-R20 PolarHBondContact N-O 3.18Å; V11-R20 PolarHBondContact O-N 2.97Å; V11-H92 WeakPolarHBondContact CA-O 3.31Å; V11-T93 HydrophobicContact CG2-CG2 4.15Å
12S97.8Very high96.9Very high16 Ų1649.8 Ų49.811%0.11227%0.272CS..  trans-69.8146.8173.975.60000111S91 H92S12-S91 WeakPolarHBondContact O-CB 3.34Å; S12-S91 PolarHBondContact O-OG 2.86Å; S12-H92 PolarHBondContact N-O 2.97Å; S12-H92 PolarHBondContact OG-N 2.88Å; S12-H92 PolarHBondContact OG-O 3.25Å
13R96.2Very high96.9Very high72 Ų7247.9 Ų47.927%0.27226%0.264SS..  trans-139.572.7-175.2-58.6170.8175.9-175.9-11110.8G15 R16 R20 D38R13-G15 PolarHBondContact O-N 2.87Å; R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 2.86Å; R13-R20 VanDerWaalsContact NH2-CB 3.3Å; R13-D38 IonicContact CZ-OD2 3.9Å; R13-D38 IonicContact NH1-OD1 3.07Å; R13-D38 IonicContact NH1-OD2 2.7Å; R13-D38 PolarHBondContact NH1-OD2 2.87Å; R13-D38 IonicContact NH2-OD2 2.79Å
14P92.9Very high97Very high53 Ų5348.5 Ų48.534%0.34427%0.266SS..THydrogen-bonded Turntrans-49.1130.6-178.4-26.935.4000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3Å; P14-E88 WeakPolarHBondContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CG-O 3.46Å; P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.29Å
15G91.6Very high97Very high90 Ų9048.3 Ų48.393%0.92827%0.266SS*.THydrogen-bonded Turntrans731.9-178.300000116.3R13R13-G15 PolarHBondContact O-N 2.87Å
16R93.3Very high97Very high218 Ų21849.7 Ų49.782%0.82327%0.271SS*.SBendtrans-124.824.2-179.2-58.1-175-178.7179.91.1113.7R13 P14R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 2.86Å; P14-R16 PolarHBondContact O-N 3Å
17G91.7Very high97Very high61 Ų6149.3 Ų49.363%0.62927%0.27SS*.SBendtrans95.9-155.9178.400000113.4
18E94.1Very high96.8Very high99 Ų9946.6 Ų46.646%0.46326%0.259SS..SBendtrans-71.9156.8-177.4-63.9-59.3165.400112.6R20 R74E18-R20 PolarHBondContact O-N 3.2Å; E18-R74 IonicContact OE1-CZ 2.77Å; E18-R74 IonicContact OE1-NE 2.7Å; E18-R74 IonicContact OE1-NH1 3.69Å; E18-R74 PolarHBondContact OE1-NH1 2.86Å; E18-R74 IonicContact OE1-NH2 3.53Å; E18-R74 PolarHBondContact OE1-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.47Å; E18-R74 IonicContact OE2-CZ 3.72Å; E18-R74 IonicContact OE2-NE 3.91Å; E18-R74 PolarHBondContact OE2-NE 3.47Å; E18-R74 IonicContact OE2-NH1 3.11Å; E18-R74 PolarHBondContact OE2-NH1 3.42Å; E18-R74 VanDerWaalsContact OE2-NH1 3.07Å; E18-R74 IonicContact OE2-NH2 3.59Å; E18-R74 PolarHBondContact OE2-NH2 2.86Å
19P96.9Very high96.7Very high24 Ų2449.7 Ų49.716%0.15628%0.276CS..PPolyproline II helixtrans-55.5134.1169.6-23.734.2000111.3V11 R74 L77V11-P19 CarbonylContact O-C 3.52Å; V11-P19 WeakPolarHBondContact O-CA 3.09Å; V11-P19 WeakPolarHBondContact O-CB 3.33Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.53Å; P19-L77 HydrophobicContact CG-CD1 3.67Å
20R98.2Very high96.6Very high67 Ų6748.4 Ų48.425%0.25327%0.268SS..EExtended strand (participates in β ladder)trans-78130.2171.7179.8-176.7-172.21778.2109.3S10 V11 R13 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.57Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.36Å; V11-R20 PolarHBondContact N-O 3.18Å; V11-R20 PolarHBondContact O-N 2.97Å; R13-R20 VanDerWaalsContact NH2-CB 3.3Å; E18-R20 PolarHBondContact O-N 3.2Å; R20-I22 HydrophobicContact CG-CG1 4.08Å; R20-D36 IonicContact CZ-OD1 3.85Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.61Å; R20-D36 PolarHBondContact NE-OD1 3.22Å; R20-D36 IonicContact NE-OD2 3.04Å; R20-D36 IonicContact NH2-OD1 2.76Å; R20-D36 PolarHBondContact NH2-OD1 3.5Å; R20-D36 IonicContact NH2-OD2 3.56Å; R20-D36 PolarHBondContact NH2-OD2 3.18Å; R20-S37 WeakPolarHBondContact CA-OG 3.46Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.5Å; R20-D38 IonicContact NE-OD2 2.89Å
21F98.6Very high96.5Very high2 Ų250.7 Ų50.71%0.00928%0.283CS..EExtended strand (participates in β ladder)trans-109.9124.9174.1177.5-88.8000109.4F8 T9 S10 A23 F35 S37 M66 H69 S70 D73F8-F21 HydrophobicContact CB-CE2 3.94Å; F8-F21 HydrophobicContact CB-CZ 4.05Å; F8-F21 HydrophobicContact CD1-CZ 4.26Å; F8-F21 HydrophobicContact CD2-CE2 4.19Å; F8-F21 AromaticContact CD2-CZ 3.95Å; F8-F21 HydrophobicContact CD2-CZ 3.95Å; F8-F21 HydrophobicContact CE2-CZ 4.41Å; F8-F21 HydrophobicContact CG-CE2 4.17Å; F8-F21 AromaticContact CG-CZ 3.86Å; F8-F21 HydrophobicContact CG-CZ 3.86Å; T9-F21 WeakPolarHBondContact O-CA 3.46Å; S10-F21 WeakPolarHBondContact OG-CD2 3.39Å; F21-A23 HydrophobicContact CE1-CB 3.67Å; F21-A23 HydrophobicContact CZ-CB 3.97Å; F21-F35 AromaticContact CD1-CD1 3.67Å; F21-F35 HydrophobicContact CD1-CD1 3.67Å; F21-F35 AromaticContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CD1-CE1 3.84Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.37Å; F21-S37 PolarHBondContact N-OG 3.47Å; F21-S37 PolarHBondContact O-N 3.16Å; F21-S37 PolarHBondContact O-OG 3.33Å; F21-M66 HydrophobicContact CE1-CB 4.3Å; F21-M66 HydrophobicContact CE1-SD 4.19Å; F21-M66 HydrophobicContact CZ-SD 4.32Å; F21-H69 HydrophobicContact CE2-CB 4.2Å; F21-H69 HydrophobicContact CZ-CB 3.97Å; F21-S70 WeakPolarHBondContact CB-OG 3.43Å; F21-D73 HydrophobicContact CD2-CB 4.47Å
22I98.7Very high96.4Very high44 Ų4448.7 Ų48.723%0.22627%0.271CS..EExtended strand (participates in β ladder)trans-121.2132.3172.6-55.9175.8000107.6F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.56Å; F8-I22 WeakPolarHBondContact CA-O 3.26Å; T9-I22 PolarHBondContact N-O 3.02Å; T9-I22 PolarHBondContact O-N 3.36Å; R20-I22 HydrophobicContact CG-CG1 4.08Å; I22-V24 HydrophobicContact CG2-CG1 4.49Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å
23A98.6Very high96.5Very high2 Ų248 Ų482%0.01727%0.266CS..EExtended strand (participates in β ladder)trans-124.4138.8170.500000110.2F7 F8 F21 R34 F35 M66F7-A23 WeakPolarHBondContact O-CA 3.4Å; F8-A23 HydrophobicContact CD1-CB 3.3Å; F8-A23 HydrophobicContact CE1-CB 3.5Å; F8-A23 VanDerWaalsContact CE1-CB 3.5Å; F8-A23 HydrophobicContact CG-CB 4.23Å; F21-A23 HydrophobicContact CE1-CB 3.67Å; F21-A23 HydrophobicContact CZ-CB 3.97Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.28Å; A23-R34 WeakPolarHBondContact O-CA 3.37Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 2.94Å; A23-F35 PolarHBondContact O-N 3.23Å; A23-M66 HydrophobicContact CB-SD 3.62Å
24V98.8Very high96.6Very high35 Ų3548.6 Ų48.621%0.21227%0.268CS..EExtended strand (participates in β ladder)trans-133.3141.8172.7-65.50000109.9Y6 F7 I22 Y26 V33 R34Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 WeakPolarHBondContact CA-O 3.21Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.34Å; F7-V24 PolarHBondContact N-O 2.66Å; F7-V24 PolarHBondContact O-N 2.81Å; I22-V24 HydrophobicContact CG2-CG1 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.05Å; V24-Y26 HydrophobicContact CG2-CD2 4.37Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-V33 WeakPolarHBondContact CA-O 3.26Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.21Å
25G98.5Very high96.8Very high0 Ų046.2 Ų46.20%025%0.252CS..EExtended strand (participates in β ladder)trans-118138.4175.700000110.7R5 P31 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; G25-P31 WeakPolarHBondContact O-CA 3.32Å; G25-F32 WeakPolarHBondContact O-CD1 3.38Å; G25-F32 PolarHBondContact O-N 2.82Å; G25-V33 PolarHBondContact N-O 3.23Å
26Y98.5Very high97.2Very high78 Ų7842.6 Ų42.631%0.30621%0.212SC..EExtended strand (participates in β ladder)trans-125.2141.4178.3-75.5-104.2000110.5M4 R5 F7 V24 T30 P31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; R5-Y26 PolarHBondContact N-O 3.43Å; R5-Y26 PolarHBondContact O-N 2.99Å; F7-Y26 HydrophobicContact CD2-CD2 4.13Å; F7-Y26 HydrophobicContact CE2-CD2 4.17Å; V24-Y26 HydrophobicContact CB-CE2 4.05Å; V24-Y26 HydrophobicContact CG2-CD2 4.37Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.49Å; Y26-P31 HydrophobicContact CD1-CB 4.07Å; Y26-P31 HydrophobicContact CE1-CB 3.63Å; Y26-P31 HydrophobicContact CE1-CG 3.97Å; Y26-P31 HydrophobicContact CE2-CB 4.17Å
27V98.3Very high97.4Very high0 Ų033 Ų330%018%0.178CC..EExtended strand (participates in β ladder)trans-108.3119156.31770000105.9S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.21Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; V27-D29 PolarHBondContact O-N 3.34Å; V27-T30 PolarHBondContact N-O 3.05Å; V27-T30 WeakPolarHBondContact O-CB 3.16Å; V27-T30 PolarHBondContact O-N 2.97Å; V27-F32 HydrophobicContact CG2-CD1 4.01Å; V27-F32 HydrophobicContact CG2-CE1 4.06Å; V27-W50 HydrophobicContact CB-CH2 4.45Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; V27-L167 HydrophobicContact CB-CD1 4.5Å; V27-L167 HydrophobicContact CG1-CD1 3.57Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 4.05Å; V27-L171 HydrophobicContact CG1-CD2 4.07Å; V27-L178 HydrophobicContact CB-CD1 4.27Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CG1-CG 4.48Å
28D96.6Very high97.7Very high29 Ų2934.2 Ų34.216%0.15517%0.17CC..THydrogen-bonded Turntrans47.9-123.8-166.9-55.2-43.3000110.9H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.33Å; H2-D28 IonicContact CE1-OD2 3.73Å; H2-D28 IonicContact CG-OD2 2.99Å; H2-D28 IonicContact ND1-OD1 3.75Å; H2-D28 IonicContact ND1-OD2 3.96Å; H2-D28 PolarHBondContact ND1-OD2 2.88Å; S3-D28 PolarHBondContact N-OD1 2.62Å; S3-D28 PolarHBondContact O-N 3.05Å; S3-D28 PolarHBondContact OG-OD1 2.79Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D95.3Very high97.8Very high65 Ų6530.8 Ų30.835%0.34816%0.159SC..THydrogen-bonded Turntrans-91.59.2179.7-58-53000113.3V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.34Å; D29-Y208 HydrophobicContact CB-CE2 4.33Å; D29-P209 WeakPolarHBondContact OD2-CB 3.36Å; D29-A210 HydrophobicContact CB-CB 4.28Å; D29-A210 VanDerWaalsContact OD2-CB 3.31Å; D29-A210 WeakPolarHBondContact OD2-CB 3.35Å; D29-A210 PolarHBondContact OD2-N 2.97Å; D29-F240 HydrophobicContact CB-CE2 3.83Å; D29-F240 HydrophobicContact CB-CZ 3.64Å
30T96.1Very high97.8Very high18 Ų1835.2 Ų35.211%0.1120%0.197CC..EExtended strand (participates in β ladder)trans-108114.3-174.4-57.70000112Y26 V27 D28 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.49Å; V27-T30 PolarHBondContact N-O 3.05Å; V27-T30 WeakPolarHBondContact O-CB 3.16Å; V27-T30 PolarHBondContact O-N 2.97Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.33Å; T30-Y208 PolarHBondContact OG1-OH 2.92Å
31P96.6Very high97.5Very high50 Ų5034.8 Ų34.833%0.32521%0.205SC..EExtended strand (participates in β ladder)trans-68.7135.7174.727.2-30.8000110.3G25 Y26G25-P31 WeakPolarHBondContact O-CA 3.32Å; Y26-P31 HydrophobicContact CD1-CB 4.07Å; Y26-P31 HydrophobicContact CE1-CB 3.63Å; Y26-P31 HydrophobicContact CE1-CG 3.97Å; Y26-P31 HydrophobicContact CE2-CB 4.17Å
32F97.9Very high97.4Very high0 Ų038.7 Ų38.70%022%0.223CC..EExtended strand (participates in β ladder)trans-125.8-23.6-178.776.3-83.4000114.4M4 Y6 G25 V27 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.34Å; M4-F32 HydrophobicContact CG-CZ 4.5Å; M4-F32 HydrophobicContact SD-CZ 4.16Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.23Å; G25-F32 WeakPolarHBondContact O-CD1 3.38Å; G25-F32 PolarHBondContact O-N 2.82Å; V27-F32 HydrophobicContact CG2-CD1 4.01Å; V27-F32 HydrophobicContact CG2-CE1 4.06Å; F32-R47 PolarHBondContact O-N 3Å; F32-A48 HydrophobicContact CB-CB 4.25Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.01Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CZ3 4.12Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.16Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.19Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.1Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CE2 3.8Å
33V98.4Very high97.3Very high2 Ų242.1 Ų42.11%0.01224%0.236CC..EExtended strand (participates in β ladder)trans-140.3152.1175.7-73.10000112.1Y6 V24 G25 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.92Å; V24-V33 WeakPolarHBondContact CA-O 3.26Å; G25-V33 PolarHBondContact N-O 3.23Å; V33-M44 HydrophobicContact CB-CG 4.12Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-CE 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.17Å; V33-E45 WeakPolarHBondContact CA-O 3.41Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.94Å
34R98.4Very high97.3Very high83 Ų8342.4 Ų42.431%0.31324%0.237SC..EExtended strand (participates in β ladder)trans-142.8143.5172.9177174.8170.71372111.2A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.28Å; A23-R34 WeakPolarHBondContact O-CA 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.21Å; R34-D36 IonicContact NH2-OD2 2.73Å; R34-D36 PolarHBondContact NH2-OD2 2.87Å; R34-M44 VanDerWaalsContact C-SD 3.58Å; R34-E45 PolarHBondContact N-O 3.13Å; R34-E45 PolarHBondContact O-N 3.31Å; R34-R47 HydrophobicContact CB-CG 3.86Å
35F98.7Very high97.3Very high3 Ų343.5 Ų43.51%0.01324%0.24CC..EExtended strand (participates in β ladder)trans-129142.6165.7178.9-80.6000109.6F21 I22 A23 Q42 M44 M66 K67F21-F35 AromaticContact CD1-CD1 3.67Å; F21-F35 HydrophobicContact CD1-CD1 3.67Å; F21-F35 AromaticContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CD1-CE1 3.84Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.37Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 2.94Å; A23-F35 PolarHBondContact O-N 3.23Å; F35-Q42 VanDerWaalsContact CE2-O 3.32Å; F35-Q42 WeakPolarHBondContact CE2-O 3.42Å; F35-Q42 HydrophobicContact CZ-CB 4.38Å; F35-M44 HydrophobicContact CB-SD 3.94Å; F35-M66 HydrophobicContact CB-CB 4.15Å; F35-M66 HydrophobicContact CB-CG 3.94Å; F35-M66 HydrophobicContact CD1-CB 4.02Å; F35-M66 HydrophobicContact CD2-CB 3.6Å; F35-M66 HydrophobicContact CD2-CG 4.16Å; F35-M66 HydrophobicContact CE1-CB 4.33Å; F35-M66 HydrophobicContact CE2-CB 3.93Å; F35-M66 HydrophobicContact CG-CB 3.66Å; F35-M66 HydrophobicContact CG-CG 4.03Å; F35-M66 HydrophobicContact CZ-CB 4.3Å; F35-K67 HydrophobicContact CE2-CG 4.17Å; F35-K67 HydrophobicContact CZ-CG 3.97Å
36D98.6Very high97.3Very high15 Ų1545.8 Ų45.88%0.0826%0.255CS..EExtended strand (participates in β ladder)trans-139.1119.9176.7-162.7-28.2000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.85Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.61Å; R20-D36 PolarHBondContact NE-OD1 3.22Å; R20-D36 IonicContact NE-OD2 3.04Å; R20-D36 IonicContact NH2-OD1 2.76Å; R20-D36 PolarHBondContact NH2-OD1 3.5Å; R20-D36 IonicContact NH2-OD2 3.56Å; R20-D36 PolarHBondContact NH2-OD2 3.18Å; R34-D36 IonicContact NH2-OD2 2.73Å; R34-D36 PolarHBondContact NH2-OD2 2.87Å; D36-D38 PolarHBondContact O-N 2.79Å; D36-D38 PolarHBondContact OD1-N 2.87Å; D36-A39 HydrophobicContact CB-CB 4.11Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 3.26Å; D36-A39 VanDerWaalsContact O-N 3.14Å
37S97.9Very high97.2Very high15 Ų1548 Ų4811%0.10526%0.263CS..THydrogen-bonded Turntrans-65.7-23-179.764.40000113.1R20 F21 A39 Q42R20-S37 WeakPolarHBondContact CA-OG 3.46Å; F21-S37 PolarHBondContact N-OG 3.47Å; F21-S37 PolarHBondContact O-N 3.16Å; F21-S37 PolarHBondContact O-OG 3.33Å; S37-A39 VanDerWaalsContact C-N 3.34Å; S37-Q42 PolarHBondContact O-NE2 2.79Å
38D97.3Very high97.1Very high87 Ų8748.3 Ų48.347%0.46527%0.265SS..THydrogen-bonded Turntrans-85.5-8.7178.6-71.27.2000111.9R13 R20 D36R13-D38 IonicContact CZ-OD2 3.9Å; R13-D38 IonicContact NH1-OD1 3.07Å; R13-D38 IonicContact NH1-OD2 2.7Å; R13-D38 PolarHBondContact NH1-OD2 2.87Å; R13-D38 IonicContact NH2-OD2 2.79Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.5Å; R20-D38 IonicContact NE-OD2 2.89Å; D36-D38 PolarHBondContact O-N 2.79Å; D36-D38 PolarHBondContact OD1-N 2.87Å
39A97.1Very high97.1Very high28 Ų2851.9 Ų51.923%0.23129%0.29CS..SBendtrans-70.9143.6176.300000111.1D36 S37 S41 Q42D36-A39 HydrophobicContact CB-CB 4.11Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 3.26Å; D36-A39 VanDerWaalsContact O-N 3.14Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 VanDerWaalsContact C-N 3.27Å; A39-S41 PolarHBondContact O-N 2.73Å; A39-Q42 WeakPolarHBondContact O-CG 3.38Å; A39-Q42 PolarHBondContact O-N 3.44Å; A39-Q42 VanDerWaalsContact O-N 3.16Å
40A95.9Very high97.1Very high116 Ų11649.6 Ų49.696%0.95928%0.277SS*.SBendtrans-60.7-34-178.300000113.6
41S93Very high97.2Very high59 Ų5948.8 Ų48.841%0.41327%0.271SS..SBendtrans-77.3-31.7178.760.40000112.5A39 K43A39-S41 VanDerWaalsContact C-N 3.27Å; A39-S41 PolarHBondContact O-N 2.73Å; S41-K43 WeakPolarHBondContact O-CG 3.33Å; S41-K43 PolarHBondContact O-N 2.69Å
42Q96.1Very high97.2Very high84 Ų8452.3 Ų52.339%0.39328%0.283SS..  trans43.250.3-168.9-57.5-175.5-2300112F35 S37 A39 T63 K67F35-Q42 VanDerWaalsContact CE2-O 3.32Å; F35-Q42 WeakPolarHBondContact CE2-O 3.42Å; F35-Q42 HydrophobicContact CZ-CB 4.38Å; S37-Q42 PolarHBondContact O-NE2 2.79Å; A39-Q42 WeakPolarHBondContact O-CG 3.38Å; A39-Q42 PolarHBondContact O-N 3.44Å; A39-Q42 VanDerWaalsContact O-N 3.16Å; Q42-T63 WeakPolarHBondContact O-CG2 3.26Å; Q42-K67 WeakPolarHBondContact O-CE 3.29Å; Q42-K67 PolarHBondContact O-NZ 3.02Å
43K97.8Very high97Very high116 Ų11658 Ų5850%0.50431%0.31SS..  trans-117.3157.9177.8-67-168.6-178.4-1700110.9S41 T63S41-K43 WeakPolarHBondContact O-CG 3.33Å; S41-K43 PolarHBondContact O-N 2.69Å; K43-T63 HydrophobicContact CB-CG2 4.43Å; K43-T63 HydrophobicContact CG-CG2 4.29Å
44M98.1Very high97Very high8 Ų858.4 Ų58.44%0.03931%0.312CS..  trans-68.9128.5164.3-171.368.392.400108.3V33 R34 F35 W59 E62 T63 M66V33-M44 HydrophobicContact CB-CG 4.12Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-CE 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.17Å; R34-M44 VanDerWaalsContact C-SD 3.58Å; F35-M44 HydrophobicContact CB-SD 3.94Å; M44-W59 HydrophobicContact CB-CE3 4.18Å; M44-W59 HydrophobicContact CB-CZ3 4.43Å; M44-W59 HydrophobicContact CG-CE3 4.11Å; M44-W59 HydrophobicContact CG-CZ3 3.9Å; M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.09Å; M44-E62 HydrophobicContact CG-CB 4.07Å; M44-T63 PolarHBondContact N-OG1 3.01Å; M44-M66 HydrophobicContact CE-CE 4.27Å; M44-M66 HydrophobicContact CE-CG 3.3Å; M44-M66 HydrophobicContact CE-SD 3.87Å; M44-M66 HydrophobicContact SD-CG 4.34Å
45E98.1Very high96.9Very high57 Ų5756.2 Ų56.227%0.26632%0.315SS..EExtended strand (participates in β ladder)trans-116138.4-175.1-64.5175.8161.900110.5V33 R34 R47V33-E45 WeakPolarHBondContact CA-O 3.41Å; R34-E45 PolarHBondContact N-O 3.13Å; R34-E45 PolarHBondContact O-N 3.31Å; E45-R47 IonicContact OE2-CZ 2.9Å; E45-R47 IonicContact OE2-NH2 3.08Å; E45-R47 PolarHBondContact OE2-NH2 2.93Å
46P98.1Very high96.8Very high49 Ų4960.8 Ų60.832%0.31835%0.345SS..EExtended strand (participates in β ladder)trans-66.7146.4172.829.2-34.7000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.99Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R97.3Very high96.8Very high125 Ų12568 Ų6847%0.47238%0.379SS..  trans-128.61175-60.5-64.9170.4176.8-2.8113.6F32 R34 E45F32-R47 PolarHBondContact O-N 3Å; R34-R47 HydrophobicContact CB-CG 3.86Å; E45-R47 IonicContact OE2-CZ 2.9Å; E45-R47 IonicContact OE2-NH2 3.08Å; E45-R47 PolarHBondContact OE2-NH2 2.93Å
48A96Very high96.7Very high6 Ų668.9 Ų68.95%0.0538%0.38CS..SBendtrans-141.1145.2173.100000110.6F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.25Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.18Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 2.82Å; A48-I51 WeakPolarHBondContact O-CG2 3.47Å; A48-I51 PolarHBondContact O-N 2.95Å
49P96.2Very high96.8Very high104 Ų10466.6 Ų66.668%0.67537%0.365SS*.G310 helixtrans-58.9-36.5-176.8-2735.4000114.2I51 E52P49-I51 PolarHBondContact O-N 2.79Å; P49-E52 WeakPolarHBondContact O-CB 2.94Å; P49-E52 PolarHBondContact O-N 2.91Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W96.1Very high96.8Very high17 Ų1769.4 Ų69.46%0.06438%0.376CS..G310 helixtrans-70.4-13.5-175.353.9-105.5000114.7V27 F32 A48 Q53 Y170 L178V27-W50 HydrophobicContact CB-CH2 4.45Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.01Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CZ3 4.12Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.16Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.18Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 2.82Å; W50-Q53 WeakPolarHBondContact O-CG 3.04Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.98Å; W50-Y170 HydrophobicContact CZ3-CD1 3.98Å; W50-Y170 HydrophobicContact CZ3-CD2 4.34Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.25Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.04Å; W50-L178 HydrophobicContact CZ2-CG 4.32Å
51I97.6Very high96.9Very high0 Ų067.7 Ų67.70%035%0.348CS..G310 helixtrans-89.9-18.8172.6-158.371.5000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.19Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.47Å; A48-I51 PolarHBondContact O-N 2.95Å; P49-I51 PolarHBondContact O-N 2.79Å; I51-Q53 PolarHBondContact O-N 3.1Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.01Å; I51-E54 VanDerWaalsContact O-CB 3.3Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.45Å; I51-E54 PolarHBondContact O-N 3.38Å; I51-Y58 HydrophobicContact CD1-CE1 4.4Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.95Å; I51-W59 HydrophobicContact CG1-CZ2 4.15Å; I51-W59 HydrophobicContact CG2-CH2 3.72Å; I51-W59 HydrophobicContact CG2-CZ2 4.03Å; I51-W59 WeakPolarHBondContact O-CZ2 3.36Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å; I51-Y170 HydrophobicContact CD1-CE2 4.5Å; I51-Y170 HydrophobicContact CD1-CG 4.43Å
52E96.4Very high97.1Very high124 Ų12466.3 Ų66.358%0.57934%0.335SS*.THydrogen-bonded Turntrans-64.2-22.7-175.7-64.9-177.9-175.600113P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P49-E52 WeakPolarHBondContact O-CB 2.94Å; P49-E52 PolarHBondContact O-N 2.91Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 2.95Å
53Q95Very high97.2Very high121 Ų12162.9 Ų62.957%0.56532%0.319SS*.THydrogen-bonded Turntrans-71.3-10.6174.767.5-179.713.400114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.04Å; I51-Q53 PolarHBondContact O-N 3.1Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 2.94Å; Q53-N173 PolarHBondContact NE2-OD1 3.36Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.07Å
54E96.6Very high97.3Very high10 Ų1064.7 Ų64.75%0.04732%0.323CS..SBendtrans-62.1136.8173-69.8-62.9155.900110.9I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.01Å; I51-E54 VanDerWaalsContact O-CB 3.3Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.45Å; I51-E54 PolarHBondContact O-N 3.38Å; E52-E54 PolarHBondContact O-N 2.95Å; E54-Y58 HydrophobicContact CB-CD1 3.48Å; E54-Y58 VanDerWaalsContact CB-CD1 3.48Å; E54-Y58 HydrophobicContact CB-CE1 4.11Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 3.81Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.02Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; E54-W59 HydrophobicContact CB-CZ2 4.35Å; E54-W59 PolarHBondContact O-NE1 2.81Å; E54-R169 IonicContact OE1-CZ 3.66Å; E54-R169 IonicContact OE1-NE 3.55Å; E54-R169 PolarHBondContact OE1-NE 3.3Å; E54-R169 IonicContact OE1-NH1 3.28Å; E54-R169 PolarHBondContact OE1-NH1 2.81Å; E54-R169 VanDerWaalsContact OE1-NH1 3.16Å; E54-R169 IonicContact OE1-NH2 3.38Å; E54-R169 PolarHBondContact OE1-NH2 3.45Å; E54-R169 IonicContact OE2-CZ 3.36Å; E54-R169 IonicContact OE2-NH1 3.38Å; E54-R169 PolarHBondContact OE2-NH1 2.8Å; E54-R169 IonicContact OE2-NH2 3.4Å; E54-R169 PolarHBondContact OE2-NH2 2.72Å
55G96.4Very high97.2Very high37 Ų3766.7 Ų66.738%0.38133%0.334SS..  trans-69.6166.9-177.100000113.7E57 Y58 W59G55-E57 PolarHBondContact O-N 2.91Å; G55-E57 VanDerWaalsContact O-N 3.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.36Å; G55-Y58 PolarHBondContact O-N 2.93Å; G55-W59 VanDerWaalsContact O-CD1 3.29Å; G55-W59 PolarHBondContact O-N 2.8Å
56P97.2Very high97.2Very high98 Ų9864.1 Ų64.164%0.63632%0.322SS*.Hα-helixtrans-57.6-33.3-17923.1-33.7000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.98Å; P56-W59 PolarHBondContact O-N 2.03Å; P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 2.97Å
57E97.7Very high97.2Very high168 Ų16865.9 Ų65.979%0.78533%0.325SS*.Hα-helixtrans-60.3-37.6177.5-64.1-177.7176.500112.8G55 Q61G55-E57 PolarHBondContact O-N 2.91Å; G55-E57 VanDerWaalsContact O-N 3.16Å; E57-Q61 WeakPolarHBondContact O-CB 3.33Å; E57-Q61 PolarHBondContact O-N 3.31Å
58Y97.3Very high97.2Very high32 Ų3262.7 Ų62.713%0.12533%0.325CS..Hα-helixtrans-63.7-51.3175.4171.7-93.9000110.5I51 E54 G55 P56 D60 Q61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.4Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.48Å; E54-Y58 VanDerWaalsContact CB-CD1 3.48Å; E54-Y58 HydrophobicContact CB-CE1 4.11Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 3.81Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.02Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; G55-Y58 WeakPolarHBondContact O-CB 3.36Å; G55-Y58 PolarHBondContact O-N 2.93Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.98Å; Y58-D60 PolarHBondContact O-N 2.83Å; Y58-Q61 PolarHBondContact O-N 2.89Å; Y58-E62 HydrophobicContact CD1-CG 4.43Å; Y58-E62 HydrophobicContact CD2-CG 4.23Å; Y58-E62 HydrophobicContact CE1-CG 4.07Å; Y58-E62 HydrophobicContact CE2-CG 3.83Å; Y58-E62 WeakPolarHBondContact O-CB 3.43Å; Y58-E62 WeakPolarHBondContact O-CG 3.47Å; Y58-E62 PolarHBondContact O-N 3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 3.47Å
59W98.3Very high97.3Very high40 Ų4064.4 Ų64.415%0.15233%0.332CS..Hα-helixtrans-63.7-40.1-178.2-65.3112.3000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.94Å; M44-W59 HydrophobicContact CB-CE3 4.18Å; M44-W59 HydrophobicContact CB-CZ3 4.43Å; M44-W59 HydrophobicContact CG-CE3 4.11Å; M44-W59 HydrophobicContact CG-CZ3 3.9Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.99Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.95Å; I51-W59 HydrophobicContact CG1-CZ2 4.15Å; I51-W59 HydrophobicContact CG2-CH2 3.72Å; I51-W59 HydrophobicContact CG2-CZ2 4.03Å; I51-W59 WeakPolarHBondContact O-CZ2 3.36Å; E54-W59 HydrophobicContact CB-CZ2 4.35Å; E54-W59 PolarHBondContact O-NE1 2.81Å; G55-W59 VanDerWaalsContact O-CD1 3.29Å; G55-W59 PolarHBondContact O-N 2.8Å; P56-W59 PolarHBondContact O-N 2.03Å; W59-T63 WeakPolarHBondContact O-CB 3.48Å; W59-T63 PolarHBondContact O-N 3.4Å; W59-T63 PolarHBondContact O-OG1 3.37Å
60D98.2Very high97.3Very high87 Ų8760.2 Ų60.247%0.46531%0.305SS..Hα-helixtrans-67.1-42.4175.8-76-19.6000111.2P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 2.97Å; Y58-D60 PolarHBondContact O-N 2.83Å; D60-R64 WeakPolarHBondContact O-CB 3.42Å; D60-R64 WeakPolarHBondContact O-CG 3.48Å; D60-R64 PolarHBondContact O-N 2.87Å
61Q97.6Very high97.4Very high79 Ų7964.8 Ų64.837%0.36933%0.327SS..Hα-helixtrans-64.2-48.5177.1-174.759.339.700111.8E57 Y58 T63 R64 N65E57-Q61 WeakPolarHBondContact O-CB 3.33Å; E57-Q61 PolarHBondContact O-N 3.31Å; Y58-Q61 PolarHBondContact O-N 2.89Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 2.74Å; Q61-R64 PolarHBondContact O-N 2.93Å; Q61-N65 PolarHBondContact NE2-OD1 3.5Å; Q61-N65 WeakPolarHBondContact O-CB 3.32Å; Q61-N65 PolarHBondContact O-N 2.79Å; Q61-N65 PolarHBondContact O-ND2 2.9Å; Q61-N65 PolarHBondContact O-OD1 2.92Å
62E97.6Very high97.4Very high30 Ų3068.2 Ų68.214%0.1435%0.348CS..Hα-helixtrans-64.7-39.1179.3-72.1-54.7107.100111.7M44 Y58 R64 N65 M66M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.09Å; M44-E62 HydrophobicContact CG-CB 4.07Å; Y58-E62 HydrophobicContact CD1-CG 4.43Å; Y58-E62 HydrophobicContact CD2-CG 4.23Å; Y58-E62 HydrophobicContact CE1-CG 4.07Å; Y58-E62 HydrophobicContact CE2-CG 3.83Å; Y58-E62 WeakPolarHBondContact O-CB 3.43Å; Y58-E62 WeakPolarHBondContact O-CG 3.47Å; Y58-E62 PolarHBondContact O-N 3Å; E62-R64 PolarHBondContact O-N 2.73Å; E62-N65 PolarHBondContact O-N 3.27Å; E62-N65 PolarHBondContact OE1-ND2 3.47Å; E62-M66 WeakPolarHBondContact O-CG 3.26Å; E62-M66 PolarHBondContact O-N 2.87Å
63T98.5Very high97.4Very high12 Ų1262.4 Ų62.47%0.07432%0.321CS..Hα-helixtrans-60.8-45.6173.1-63.90000111.7Q42 K43 M44 W59 Q61 M66 K67Q42-T63 WeakPolarHBondContact O-CG2 3.26Å; K43-T63 HydrophobicContact CB-CG2 4.43Å; K43-T63 HydrophobicContact CG-CG2 4.29Å; M44-T63 PolarHBondContact N-OG1 3.01Å; W59-T63 WeakPolarHBondContact O-CB 3.48Å; W59-T63 PolarHBondContact O-N 3.4Å; W59-T63 PolarHBondContact O-OG1 3.37Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 2.74Å; T63-M66 PolarHBondContact O-N 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.33Å; T63-K67 WeakPolarHBondContact O-CG 3.42Å; T63-K67 PolarHBondContact O-N 2.98Å
64R98.3Very high97.5Very high154 Ų15461.9 Ų61.958%0.58131%0.314SS*.Hα-helixtrans-62.5-43.3176.4-75.2-171.1-60.6-148.52.8111.6D60 Q61 E62 M66 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.42Å; D60-R64 WeakPolarHBondContact O-CG 3.48Å; D60-R64 PolarHBondContact O-N 2.87Å; Q61-R64 PolarHBondContact O-N 2.93Å; E62-R64 PolarHBondContact O-N 2.73Å; R64-M66 VanDerWaalsContact C-N 3.35Å; R64-M66 PolarHBondContact O-N 3.46Å; R64-K67 PolarHBondContact O-N 3.25Å; R64-A68 WeakPolarHBondContact O-CB 3.49Å; R64-A68 PolarHBondContact O-N 2.77Å
65N97Very high97.5Very high50 Ų5064.2 Ų64.227%0.26734%0.335SS..Hα-helixtrans-58.2-46.6176.8-68.2-18.4000110.9Q61 E62 A68 H69Q61-N65 PolarHBondContact NE2-OD1 3.5Å; Q61-N65 WeakPolarHBondContact O-CB 3.32Å; Q61-N65 PolarHBondContact O-N 2.79Å; Q61-N65 PolarHBondContact O-ND2 2.9Å; Q61-N65 PolarHBondContact O-OD1 2.92Å; E62-N65 PolarHBondContact O-N 3.27Å; E62-N65 PolarHBondContact OE1-ND2 3.47Å; N65-A68 PolarHBondContact O-N 3.36Å; N65-H69 PolarHBondContact O-CD2 2.87Å; N65-H69 PolarHBondContact O-N 2.95Å
66M97.9Very high97.6Very high3 Ų365.5 Ų65.52%0.01533%0.333CS..Hα-helixtrans-68-38.5-179.2-68.5-51.3101.800112.6F8 F21 A23 F35 M44 E62 T63 R64 H69 S70F8-M66 HydrophobicContact CE1-CE 4.3Å; F8-M66 HydrophobicContact CE1-SD 3.81Å; F8-M66 HydrophobicContact CE2-CE 4.45Å; F8-M66 HydrophobicContact CE2-SD 4.48Å; F8-M66 HydrophobicContact CZ-CE 3.67Å; F8-M66 HydrophobicContact CZ-SD 3.69Å; F21-M66 HydrophobicContact CE1-CB 4.3Å; F21-M66 HydrophobicContact CE1-SD 4.19Å; F21-M66 HydrophobicContact CZ-SD 4.32Å; A23-M66 HydrophobicContact CB-SD 3.62Å; F35-M66 HydrophobicContact CB-CB 4.15Å; F35-M66 HydrophobicContact CB-CG 3.94Å; F35-M66 HydrophobicContact CD1-CB 4.02Å; F35-M66 HydrophobicContact CD2-CB 3.6Å; F35-M66 HydrophobicContact CD2-CG 4.16Å; F35-M66 HydrophobicContact CE1-CB 4.33Å; F35-M66 HydrophobicContact CE2-CB 3.93Å; F35-M66 HydrophobicContact CG-CB 3.66Å; F35-M66 HydrophobicContact CG-CG 4.03Å; F35-M66 HydrophobicContact CZ-CB 4.3Å; M44-M66 HydrophobicContact CE-CE 4.27Å; M44-M66 HydrophobicContact CE-CG 3.3Å; M44-M66 HydrophobicContact CE-SD 3.87Å; M44-M66 HydrophobicContact SD-CG 4.34Å; E62-M66 WeakPolarHBondContact O-CG 3.26Å; E62-M66 PolarHBondContact O-N 2.87Å; T63-M66 PolarHBondContact O-N 3.29Å; R64-M66 VanDerWaalsContact C-N 3.35Å; R64-M66 PolarHBondContact O-N 3.46Å; M66-H69 PolarHBondContact O-N 3.39Å; M66-S70 WeakPolarHBondContact O-CB 3.45Å; M66-S70 PolarHBondContact O-N 3.49Å
67K98Very high97.6Very high87 Ų8761.2 Ų61.238%0.37831%0.305SS..Hα-helixtrans-62.5-43173.5-73.8-177.6177.7-176.40111.9F35 Q42 T63 R64 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.17Å; F35-K67 HydrophobicContact CZ-CG 3.97Å; Q42-K67 WeakPolarHBondContact O-CE 3.29Å; Q42-K67 PolarHBondContact O-NZ 3.02Å; T63-K67 HydrophobicContact CG2-CD 4.33Å; T63-K67 WeakPolarHBondContact O-CG 3.42Å; T63-K67 PolarHBondContact O-N 2.98Å; R64-K67 PolarHBondContact O-N 3.25Å; K67-S70 PolarHBondContact O-N 3.47Å; K67-Q71 WeakPolarHBondContact O-CG 3.45Å; K67-Q71 PolarHBondContact O-N 3.4Å; K67-Q71 VanDerWaalsContact O-N 3.15Å
68A97.9Very high97.5Very high57 Ų5755 Ų5547%0.47129%0.286SS..Hα-helixtrans-64.1-41.6176.200000112.1R64 N65 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.49Å; R64-A68 PolarHBondContact O-N 2.77Å; N65-A68 PolarHBondContact O-N 3.36Å; A68-Q71 PolarHBondContact O-N 3.48Å; A68-T72 PolarHBondContact O-N 3.45Å; A68-T72 PolarHBondContact O-OG1 3.43Å
69H97.1Very high97.6Very high42 Ų4256.1 Ų56.119%0.19430%0.296CS..Hα-helixtrans-61.9-44.8174-92.4-69.3000112.4F8 F21 N65 M66 Q71 T72 D73F8-H69 HydrophobicContact CE2-CB 4.4Å; F8-H69 AromaticContact CE2-CG 3.91Å; F21-H69 HydrophobicContact CE2-CB 4.2Å; F21-H69 HydrophobicContact CZ-CB 3.97Å; N65-H69 PolarHBondContact O-CD2 2.87Å; N65-H69 PolarHBondContact O-N 2.95Å; M66-H69 PolarHBondContact O-N 3.39Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 3.03Å; H69-T72 WeakPolarHBondContact O-CB 3.47Å; H69-T72 PolarHBondContact O-N 3.34Å; H69-T72 VanDerWaalsContact O-N 3.09Å; H69-D73 PolarHBondContact O-N 2.87Å
70S97.3Very high97.5Very high16 Ų1654.8 Ų54.811%0.11229%0.292CS..Hα-helixtrans-57.4-41.9176.31740000112.6F21 M66 K67 R74F21-S70 WeakPolarHBondContact CB-OG 3.43Å; M66-S70 WeakPolarHBondContact O-CB 3.45Å; M66-S70 PolarHBondContact O-N 3.49Å; K67-S70 PolarHBondContact O-N 3.47Å; S70-R74 WeakPolarHBondContact O-CB 3.41Å; S70-R74 PolarHBondContact O-N 2.95Å
71Q97.4Very high97.5Very high113 Ų11354.1 Ų54.153%0.52828%0.283SS..Hα-helixtrans-68.5-36.6175.8-63.7-55.1-40.300112.6K67 A68 H69 R74 A75K67-Q71 WeakPolarHBondContact O-CG 3.45Å; K67-Q71 PolarHBondContact O-N 3.4Å; K67-Q71 VanDerWaalsContact O-N 3.15Å; A68-Q71 PolarHBondContact O-N 3.48Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 3.03Å; Q71-R74 PolarHBondContact O-N 3.31Å; Q71-A75 PolarHBondContact O-N 2.89Å
72T97.5Very high97.5Very high72 Ų7252.5 Ų52.544%0.44229%0.287SS..Hα-helixtrans-64.3-47175.8-55.70000110.7A68 H69 R74 A75 N76A68-T72 PolarHBondContact O-N 3.45Å; A68-T72 PolarHBondContact O-OG1 3.43Å; H69-T72 WeakPolarHBondContact O-CB 3.47Å; H69-T72 PolarHBondContact O-N 3.34Å; H69-T72 VanDerWaalsContact O-N 3.09Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 3.48Å; T72-A75 PolarHBondContact O-N 2.91Å; T72-A75 VanDerWaalsContact O-N 3.16Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 2.92Å; T72-N76 PolarHBondContact O-ND2 2.88Å
73D96.8Very high97.5Very high3 Ų353.6 Ų53.62%0.01629%0.291CS..Hα-helixtrans-65.2-35.7179.2-81.114.5000112.2S10 F21 H69 A75 N76 L77S10-D73 WeakPolarHBondContact OG-CB 3.31Å; S10-D73 PolarHBondContact OG-OD2 3.34Å; F21-D73 HydrophobicContact CD2-CB 4.47Å; H69-D73 PolarHBondContact O-N 2.87Å; D73-A75 PolarHBondContact O-N 3.31Å; D73-N76 PolarHBondContact O-N 3.35Å; D73-L77 WeakPolarHBondContact O-CG 3.48Å; D73-L77 PolarHBondContact O-N 3.43Å
74R96.8Very high97.4Very high109 Ų10956.3 Ų56.341%0.41130%0.3SS..Hα-helixtrans-56.6-48.3170.9174.1-170.6168.8159.316.9111.6E18 P19 S70 Q71 T72 N76 L77E18-R74 IonicContact OE1-CZ 2.77Å; E18-R74 IonicContact OE1-NE 2.7Å; E18-R74 IonicContact OE1-NH1 3.69Å; E18-R74 PolarHBondContact OE1-NH1 2.86Å; E18-R74 IonicContact OE1-NH2 3.53Å; E18-R74 PolarHBondContact OE1-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.47Å; E18-R74 IonicContact OE2-CZ 3.72Å; E18-R74 IonicContact OE2-NE 3.91Å; E18-R74 PolarHBondContact OE2-NE 3.47Å; E18-R74 IonicContact OE2-NH1 3.11Å; E18-R74 PolarHBondContact OE2-NH1 3.42Å; E18-R74 VanDerWaalsContact OE2-NH1 3.07Å; E18-R74 IonicContact OE2-NH2 3.59Å; E18-R74 PolarHBondContact OE2-NH2 2.86Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.19Å; S70-R74 WeakPolarHBondContact O-CB 3.41Å; S70-R74 PolarHBondContact O-N 2.95Å; Q71-R74 PolarHBondContact O-N 3.31Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 3.48Å; R74-N76 VanDerWaalsContact C-N 3.33Å; R74-L77 PolarHBondContact O-N 3.04Å
75A97.5Very high97.4Very high60 Ų6056.3 Ų56.350%0.49631%0.311SS..Hα-helixtrans-66.6-37.5177.500000111.9Q71 T72 D73 G78 T79Q71-A75 PolarHBondContact O-N 2.89Å; T72-A75 PolarHBondContact O-N 2.91Å; T72-A75 VanDerWaalsContact O-N 3.16Å; D73-A75 PolarHBondContact O-N 3.31Å; A75-G78 PolarHBondContact O-N 3.42Å; A75-T79 PolarHBondContact O-N 3.22Å; A75-T79 PolarHBondContact O-OG1 2.73Å
76N97.8Very high97.4Very high63 Ų6356.8 Ų56.834%0.33731%0.312SS..Hα-helixtrans-66.1-37.6177.5-69.6-25.3000112.1T72 D73 R74 G78 T79 L80 I94T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 2.92Å; T72-N76 PolarHBondContact O-ND2 2.88Å; D73-N76 PolarHBondContact O-N 3.35Å; R74-N76 VanDerWaalsContact C-N 3.33Å; N76-G78 VanDerWaalsContact C-N 3.31Å; N76-G78 PolarHBondContact O-N 3.49Å; N76-T79 WeakPolarHBondContact O-CB 3.44Å; N76-T79 PolarHBondContact O-N 3.42Å; N76-T79 VanDerWaalsContact O-N 3.12Å; N76-L80 WeakPolarHBondContact O-CB 3.22Å; N76-L80 WeakPolarHBondContact O-CG 3.12Å; N76-L80 PolarHBondContact O-N 3.32Å; N76-I94 HydrophobicContact CB-CD1 3.67Å
77L97.8Very high97.2Very high8 Ų860.3 Ų60.34%0.04234%0.337CS..Hα-helixtrans-57.7-44175.1-81163.3000111.4P19 D73 R74 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.53Å; P19-L77 HydrophobicContact CG-CD1 3.67Å; D73-L77 WeakPolarHBondContact O-CG 3.48Å; D73-L77 PolarHBondContact O-N 3.43Å; R74-L77 PolarHBondContact O-N 3.04Å; L77-R81 VanDerWaalsContact O-CB 3.31Å; L77-R81 WeakPolarHBondContact O-CB 3.31Å; L77-R81 PolarHBondContact O-N 2.98Å; L77-R81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 3.95Å; L77-I94 HydrophobicContact CD2-CG1 3.75Å; L77-I94 HydrophobicContact CG-CD1 3.72Å; L77-I94 HydrophobicContact CG-CG1 4.08Å; L77-Y117 HydrophobicContact CD2-CE2 4.35Å
78G95.9Very high96.9Very high38 Ų3862.3 Ų62.339%0.39235%0.348SS..Hα-helixtrans-66.4-38.5174.900000113.1A75 N76 G82A75-G78 PolarHBondContact O-N 3.42Å; N76-G78 VanDerWaalsContact C-N 3.31Å; N76-G78 PolarHBondContact O-N 3.49Å; G78-G82 PolarHBondContact O-N 3.27Å
79T97.6Very high96.6Very high56 Ų5666.6 Ų66.634%0.34436%0.362SS..Hα-helixtrans-65.5-48.3178-59.80000111.8A75 N76 G82 Y83A75-T79 PolarHBondContact O-N 3.22Å; A75-T79 PolarHBondContact O-OG1 2.73Å; N76-T79 WeakPolarHBondContact O-CB 3.44Å; N76-T79 PolarHBondContact O-N 3.42Å; N76-T79 VanDerWaalsContact O-N 3.12Å; T79-G82 PolarHBondContact O-N 2.89Å; T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.47Å; T79-Y83 HydrophobicContact CG2-CE1 3.76Å; T79-Y83 HydrophobicContact CG2-CE2 3.87Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 3.36Å
80L97.9Very high96.4Very high12 Ų1265.5 Ų65.56%0.06336%0.363CS..Hα-helixtrans-64.4-44.3-180-69.3174.5000111.2N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.22Å; N76-L80 WeakPolarHBondContact O-CG 3.12Å; N76-L80 PolarHBondContact O-N 3.32Å; L80-G82 PolarHBondContact O-N 3.2Å; L80-Y83 HydrophobicContact CD2-CD2 4.22Å; L80-Y83 PolarHBondContact O-N 3.48Å; L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.18Å; L80-Y84 PolarHBondContact O-N 2.68Å; L80-I94 HydrophobicContact CD1-CD1 3.56Å; L80-I94 HydrophobicContact CD1-CG1 3.66Å; L80-Y117 HydrophobicContact CB-CD1 4.44Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.08Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.48Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.48Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.9Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y122 HydrophobicContact CD2-CD2 4.31Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 VanDerWaalsContact CD2-OH 3.28Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å
81R97Very high96.4Very high73 Ų7368.2 Ų68.228%0.27538%0.382SS..Hα-helixtrans-51.9-42.7173-173.2-171.767.9175.810.9111.7L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.31Å; L77-R81 WeakPolarHBondContact O-CB 3.31Å; L77-R81 PolarHBondContact O-N 2.98Å; L77-R81 VanDerWaalsContact O-N 3.08Å; R81-N85 PolarHBondContact O-N 2.95Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 PolarHBondContact O-N 3.22Å; R81-E88 IonicContact CZ-OE1 3.96Å; R81-E88 IonicContact NH1-OE1 3.24Å; R81-E88 PolarHBondContact NH1-OE1 3.08Å; R81-E88 IonicContact NH2-OE1 3.1Å; R81-E88 PolarHBondContact NH2-OE1 3.21Å
82G97.1Very high96.4Very high44 Ų4463.5 Ų63.545%0.45436%0.36SS..Hα-helixtrans-65.4-44.4175.100000113.4G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.27Å; T79-G82 PolarHBondContact O-N 2.89Å; L80-G82 PolarHBondContact O-N 3.2Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.73Å; G82-N85 PolarHBondContact O-N 2.65Å; G82-N85 PolarHBondContact O-OD1 3.05Å
83Y97.9Very high96.5Very high54 Ų5461.8 Ų61.821%0.21235%0.349CS..Hα-helixtrans-61.1-35.4177.7-67.9-8.2000112.9T79 L80 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.47Å; T79-Y83 HydrophobicContact CG2-CE1 3.76Å; T79-Y83 HydrophobicContact CG2-CE2 3.87Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 3.36Å; L80-Y83 HydrophobicContact CD2-CD2 4.22Å; L80-Y83 PolarHBondContact O-N 3.48Å; Y83-A138 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD1-CD1 4.22Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CD1 4.39Å; Y83-I141 HydrophobicContact CE1-CG2 4.14Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.05Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; Y83-K145 PolarHBondContact OH-NZ 3.08Å
84Y97.8Very high96.6Very high69 Ų6962 Ų6227%0.27135%0.35SS..THydrogen-bonded Turntrans-92.93.4180-69.9-73.2000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.18Å; L80-Y84 PolarHBondContact O-N 2.68Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.73Å; Y84-Q86 PolarHBondContact O-N 3.17Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; 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 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.36Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.22Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 PolarHBondContact OH-OD2 3.01Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.62Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å
85N96.8Very high96.7Very high153 Ų15360.6 Ų60.682%0.81835%0.348SS*.THydrogen-bonded Turntrans51.641.1-177.2-57.3-55.2000113.3R81 G82R81-N85 PolarHBondContact O-N 2.95Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 2.65Å; G82-N85 PolarHBondContact O-OD1 3.05Å
86Q97.1Very high96.7Very high61 Ų6158 Ų5829%0.28533%0.326SS..  trans-88.1155.6-177.4-70.4164.5-38.500112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 PolarHBondContact O-N 3.22Å; Y84-Q86 PolarHBondContact O-N 3.17Å; Q86-H92 PolarHBondContact NE2-CE1 3.15Å; Q86-H92 PolarHBondContact OE1-CE1 3.35Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.31Å; Q86-Y117 PolarHBondContact OE1-OH 3.35Å; Q86-D118 PolarHBondContact NE2-OD2 3.18Å
87S94.6Very high96.8Very high76 Ų7656.4 Ų56.453%0.53132%0.317SS..  trans-71.2157.2-179.265.60000112.6D89S87-D89 VanDerWaalsContact C-N 3.3Å; S87-D89 PolarHBondContact O-N 3.2Å
88E91.1Very high96.8Very high130 Ų13056.8 Ų56.861%0.60732%0.318SS*.THydrogen-bonded Turntrans-73.6-23.4178.6-56.3-151.9125.700113.6P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CG-O 3.46Å; R81-E88 IonicContact CZ-OE1 3.96Å; R81-E88 IonicContact NH1-OE1 3.24Å; R81-E88 PolarHBondContact NH1-OE1 3.08Å; R81-E88 IonicContact NH2-OE1 3.1Å; R81-E88 PolarHBondContact NH2-OE1 3.21Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 2.73Å
89D91.4Very high96.9Very high146 Ų14655 Ų5578%0.78130%0.299SS*.THydrogen-bonded Turntrans-79.7-11.1-178.3-57.5-40.4000112.9S87S87-D89 VanDerWaalsContact C-N 3.3Å; S87-D89 PolarHBondContact O-N 3.2Å
90G93.3Very high97Very high20 Ų2052.3 Ų52.321%0.20628%0.283CS..  trans-74.9132.7178.500000113.1P14 E88 H92P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.29Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 2.73Å; G90-H92 PolarHBondContact O-CD2 2.88Å
91S97.3Very high97Very high73 Ų7353 Ų5351%0.5129%0.287SS..  trans-81.5132.3164.9-178.50000109.2S12S12-S91 WeakPolarHBondContact O-CB 3.34Å; S12-S91 PolarHBondContact O-OG 2.86Å
92H98.3Very high97.1Very high14 Ų1449.6 Ų49.67%0.06527%0.274CS..  trans-130.7152.6-176-64.6-71.5000110.4V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.31Å; S12-H92 PolarHBondContact N-O 2.97Å; S12-H92 PolarHBondContact OG-N 2.88Å; S12-H92 PolarHBondContact OG-O 3.25Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; Q86-H92 PolarHBondContact NE2-CE1 3.15Å; Q86-H92 PolarHBondContact OE1-CE1 3.35Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.31Å; G90-H92 PolarHBondContact O-CD2 2.88Å; H92-Y117 HydrophobicContact CB-CE2 3.86Å; H92-Y117 WeakPolarHBondContact CB-OH 3.02Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 3.27Å; H92-D118 WeakPolarHBondContact CA-OD1 3.46Å; H92-D118 IonicContact CE1-OD2 2.98Å; H92-D118 IonicContact CG-OD1 3.01Å; H92-D118 IonicContact CG-OD2 3.98Å; H92-D118 IonicContact ND1-OD1 2.68Å; H92-D118 IonicContact ND1-OD2 2.77Å; H92-D118 PolarHBondContact ND1-OD2 2.96Å
93T98.7Very high97.1Very high35 Ų3547.7 Ų47.722%0.21525%0.254CS..EExtended strand (participates in β ladder)trans-126.7129.6-174.9-55.70000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4Å; S10-T93 CarbonylContact O-C 3.52Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.28Å; V11-T93 HydrophobicContact CG2-CG2 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.95Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 VanDerWaalsContact O-CD2 3.24Å; T93-Y117 WeakPolarHBondContact O-CD2 3.42Å; T93-D118 PolarHBondContact N-OD1 2.99Å; T93-D118 PolarHBondContact O-N 2.79Å
94I98.8Very high96.9Very high8 Ų851.1 Ų51.14%0.04128%0.283CS..EExtended strand (participates in β ladder)trans-104.5132.3163.1-65.6173.5000107.8T9 S10 N76 L77 L80 I96 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.42Å; S10-I94 PolarHBondContact N-O 2.86Å; S10-I94 PolarHBondContact O-N 3.38Å; N76-I94 HydrophobicContact CB-CD1 3.67Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 3.95Å; L77-I94 HydrophobicContact CD2-CG1 3.75Å; L77-I94 HydrophobicContact CG-CD1 3.72Å; L77-I94 HydrophobicContact CG-CG1 4.08Å; L80-I94 HydrophobicContact CD1-CD1 3.56Å; L80-I94 HydrophobicContact CD1-CG1 3.66Å; I94-I96 HydrophobicContact CG2-CD1 4.16Å; I94-I96 HydrophobicContact CG2-CG1 4Å; I94-A116 WeakPolarHBondContact CA-O 3.45Å; I94-Y117 HydrophobicContact CG1-CD2 3.89Å; I94-Y117 HydrophobicContact CG1-CE2 4.31Å
95Q98.8Very high96.7Very high80 Ų8052.3 Ų52.337%0.37429%0.294SS..EExtended strand (participates in β ladder)trans-121.7139.3170.7-67.9169.4-86.400109.4F8 T9 T93 D115 A116F8-Q95 WeakPolarHBondContact O-CA 3.45Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.95Å; Q95-D115 CarbonylContact O-C 3.56Å; Q95-D115 WeakPolarHBondContact O-CA 3.36Å; Q95-A116 HydrophobicContact CB-CB 4.3Å; Q95-A116 PolarHBondContact N-O 3.45Å; Q95-A116 PolarHBondContact O-N 3.48Å
96I98.6Very high96.6Very high6 Ų645.7 Ų45.73%0.03126%0.262CS..EExtended strand (participates in β ladder)trans-133.2131.3-179.5-64.4166.6000108F7 F8 I94 Y98 Q114 D115F7-I96 CarbonylContact C-O 3.55Å; F7-I96 WeakPolarHBondContact CA-O 3.27Å; F8-I96 HydrophobicContact CB-CB 4.2Å; F8-I96 PolarHBondContact N-O 3.44Å; F8-I96 PolarHBondContact O-N 3.06Å; I94-I96 HydrophobicContact CG2-CD1 4.16Å; I94-I96 HydrophobicContact CG2-CG1 4Å; I96-Y98 HydrophobicContact CG2-CD1 4.04Å; I96-Q114 CarbonylContact C-O 3.58Å; I96-Q114 WeakPolarHBondContact CA-O 3.48Å; I96-D115 HydrophobicContact CG1-CB 4.33Å
97M98.6Very high96.6Very high29 Ų2950.9 Ų50.914%0.14328%0.279CS..EExtended strand (participates in β ladder)trans-122.2131.7168.5-177.2-81-6900109.5Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.3Å; F7-M97 HydrophobicContact CD1-CB 3.93Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.07Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4.02Å; M97-Y112 HydrophobicContact CE-CD1 4.45Å; M97-Y112 HydrophobicContact CE-CG 4.45Å; M97-R113 CarbonylContact O-C 3.6Å; M97-R113 WeakPolarHBondContact O-CA 3.39Å; M97-Q114 HydrophobicContact CE-CB 4.43Å; M97-Q114 HydrophobicContact CE-CG 4.24Å; M97-Q114 PolarHBondContact N-O 2.81Å; M97-Q114 PolarHBondContact O-N 3.31Å
98Y98.5Very high96.8Very high15 Ų1550.2 Ų50.26%0.05927%0.267CS..EExtended strand (participates in β ladder)trans-149.2159.3169.968.9-82.1000111.2Y6 F8 I96 Y112 Y158Y6-Y98 AromaticContact CD2-CE2 3.83Å; Y6-Y98 HydrophobicContact CD2-CE2 3.83Å; Y6-Y98 AromaticContact CD2-CZ 3.94Å; Y6-Y98 HydrophobicContact CG-CE1 4.41Å; Y6-Y98 HydrophobicContact CG-CE2 4.24Å; Y6-Y98 AromaticContact CG-CZ 3.88Å; Y6-Y98 PolarHBondContact N-O 2.98Å; Y6-Y98 PolarHBondContact O-N 2.98Å; Y6-Y98 VanDerWaalsContact O-N 3.08Å; F8-Y98 HydrophobicContact CD2-CE1 4.19Å; F8-Y98 HydrophobicContact CE1-CE1 4.05Å; F8-Y98 AromaticContact CE2-CE1 3.56Å; F8-Y98 HydrophobicContact CE2-CE1 3.56Å; F8-Y98 AromaticContact CZ-CE1 3.48Å; F8-Y98 HydrophobicContact CZ-CE1 3.48Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; F8-Y98 AromaticContact CZ-CZ 3.77Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.33Å; I96-Y98 HydrophobicContact CG2-CD1 4.04Å; Y98-Y112 WeakPolarHBondContact CA-O 3.33Å; Y98-Y112 WeakPolarHBondContact CB-O 3.35Å; Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.66Å; Y98-Y158 HydrophobicContact CE2-CE1 3.66Å; Y98-Y158 AromaticContact CE2-CZ 3.92Å
99G98.4Very high97.1Very high0 Ų049.1 Ų49.10%027%0.265CS..EExtended strand (participates in β ladder)trans161.7-175.1-177.700000113.3M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.33Å; G99-G111 CarbonylContact O-C 3.47Å; G99-G111 WeakPolarHBondContact O-CA 3.49Å; G99-Y112 PolarHBondContact N-O 2.57Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 PolarHBondContact O-N 3.49Å; G99-L159 WeakPolarHBondContact O-CD2 3.49Å
100C98.7Very high97.4Very high0 Ų046.4 Ų46.40%024%0.243CC..EExtended strand (participates in β ladder)trans-137.5151.9-175.755.40000110.9S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.4Å; M4-C100 PolarHBondContact N-O 2.92Å; M4-C100 PolarHBondContact O-N 3.01Å; C100-F108 HydrophobicContact CB-CD2 4.38Å; C100-F108 HydrophobicContact CB-CE2 4.07Å; C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.39Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.47Å; C100-C163 WeakPolarHBondContact SG-CB 3.28Å; C100-C163 PolarHBondContact SG-O 2.86Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.63Å
101D98.5Very high97.6Very high28 Ų2845.6 Ų45.615%0.1524%0.235CC..EExtended strand (participates in β ladder)trans-113.3142.8172-59.6-11.1000109.5H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.03Å; S3-D101 WeakPolarHBondContact CB-OD1 3.27Å; R5-D101 IonicContact CZ-OD1 2.91Å; R5-D101 IonicContact NE-OD1 3.03Å; R5-D101 PolarHBondContact NE-OD1 3.32Å; R5-D101 IonicContact NH2-OD1 2.66Å; R5-D101 PolarHBondContact NH2-OD1 2.69Å; R5-D101 IonicContact NH2-OD2 3.68Å; R5-D101 PolarHBondContact NH2-OD2 3.5Å; D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 2.89Å; D101-R110 PolarHBondContact N-O 2.92Å; D101-R110 PolarHBondContact O-N 3.29Å; D101-Y112 HydrophobicContact CB-CE2 4.5Å; D101-Y112 VanDerWaalsContact CG-CE2 3.47Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.36Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.36Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 2.97Å
102V98.4Very high97.6Very high1 Ų143.7 Ų43.71%0.00622%0.217CC..EExtended strand (participates in β ladder)trans-125146.5176.2-61.10000111.7S1 H2 R107 V164 L167 L171S1-V102 WeakPolarHBondContact CA-O 3.48Å; S1-V102 VanDerWaalsContact CB-O 3.27Å; S1-V102 WeakPolarHBondContact CB-O 3.48Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.91Å; H2-V102 PolarHBondContact O-N 2.88Å; V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.26Å; V102-R107 WeakPolarHBondContact CB-O 3.36Å; V102-V164 HydrophobicContact CG1-CB 4.46Å; V102-V164 HydrophobicContact CG1-CG1 3.95Å; V102-V164 HydrophobicContact CG1-CG2 4.16Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.18Å; V102-L171 HydrophobicContact CG2-CD1 4.46Å
103G97.1Very high97.6Very high3 Ų343.4 Ų43.43%0.03122%0.216CC..  trans-71.2174.2175.600000112.3D105 G106 R107G103-D105 PolarHBondContact O-N 2.89Å; G103-G106 WeakPolarHBondContact O-CA 3.19Å; G103-G106 PolarHBondContact O-N 3.29Å; G103-R107 PolarHBondContact N-O 2.82Å
104P93.9Very high97.6Very high127 Ų12745.5 Ų45.583%0.82522%0.223SC*.THydrogen-bonded Turntrans-58.1-26.6173.6-22.933.9000113.6G106P104-G106 PolarHBondContact O-N 3.1Å
105D94.3Very high97.6Very high93 Ų9346 Ų4650%0.49723%0.225SC..THydrogen-bonded Turntrans-83.75.6174.367.6-12.2000113.2G103 R107G103-D105 PolarHBondContact O-N 2.89Å; D105-R107 PolarHBondContact O-N 2.66Å; D105-R107 WeakPolarHBondContact OD1-CB 2.86Å; D105-R107 PolarHBondContact OD1-N 3.15Å; D105-R107 WeakPolarHBondContact OD2-CD 3.25Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.39Å; D105-R107 IonicContact OD2-CZ 3.74Å; D105-R107 IonicContact OD2-NE 2.84Å; D105-R107 PolarHBondContact OD2-NE 3.47Å; D105-R107 VanDerWaalsContact OD2-NE 3.1Å; D105-R107 IonicContact OD2-NH1 3.83Å
106G94.3Very high97.6Very high14 Ų1443 Ų4314%0.14421%0.214CC..SBendtrans72.55.4-177.800000114.3G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.19Å; G103-G106 PolarHBondContact O-N 3.29Å; P104-G106 PolarHBondContact O-N 3.1Å; G106-R168 PolarHBondContact O-NE 3.16Å; G106-R168 PolarHBondContact O-NH2 2.98Å
107R97Very high97.6Very high171 Ų17143.1 Ų43.165%0.64522%0.215SC*.  trans-77.7148.5179.7-65.3-175.6-165.2169.54.5111.6V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.26Å; V102-R107 WeakPolarHBondContact CB-O 3.36Å; G103-R107 PolarHBondContact N-O 2.82Å; D105-R107 PolarHBondContact O-N 2.66Å; D105-R107 WeakPolarHBondContact OD1-CB 2.86Å; D105-R107 PolarHBondContact OD1-N 3.15Å; D105-R107 WeakPolarHBondContact OD2-CD 3.25Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.39Å; D105-R107 IonicContact OD2-CZ 3.74Å; D105-R107 IonicContact OD2-NE 2.84Å; D105-R107 PolarHBondContact OD2-NE 3.47Å; D105-R107 VanDerWaalsContact OD2-NE 3.1Å; D105-R107 IonicContact OD2-NH1 3.83Å; R107-L109 PolarHBondContact O-N 2.81Å
108F98.3Very high97.5Very high61 Ų6144.7 Ų44.727%0.26822%0.223SC..EExtended strand (participates in β ladder)trans-56.1128.5175.6-178.3-102.1000111C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.38Å; C100-F108 HydrophobicContact CB-CE2 4.07Å; F108-R110 VanDerWaalsContact CE2-C 3.48Å; F108-R110 WeakPolarHBondContact CE2-O 3.36Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å; F108-L129 HydrophobicContact CE1-CD1 3.95Å; F108-L129 HydrophobicContact CZ-CD1 3.68Å; F108-L159 WeakPolarHBondContact CE2-O 3.43Å; F108-E160 HydrophobicContact CD1-CG 4.18Å; F108-E160 HydrophobicContact CE1-CG 3.96Å; F108-E160 HydrophobicContact CE2-CG 4.36Å; F108-E160 HydrophobicContact CG-CG 4.47Å; F108-E160 HydrophobicContact CZ-CG 4.05Å; F108-V164 HydrophobicContact CB-CG2 4.03Å; F108-V164 HydrophobicContact CD2-CG2 3.6Å; F108-V164 HydrophobicContact CG-CG2 4.28Å
109L97.6Very high97.5Very high108 Ų10846.7 Ų46.757%0.56525%0.249SC*.EExtended strand (participates in β ladder)trans-107.1-50173.3-67-179.9000111.3D101 R107D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 2.89Å; R107-L109 PolarHBondContact O-N 2.81Å
110R97.4Very high97.5Very high88 Ų8854.4 Ų54.433%0.33228%0.283SS..EExtended strand (participates in β ladder)trans-156.3149-171.4-173.8165.2168.2151.86.5111.4C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.39Å; D101-R110 PolarHBondContact N-O 2.92Å; D101-R110 PolarHBondContact O-N 3.29Å; F108-R110 VanDerWaalsContact CE2-C 3.48Å; F108-R110 WeakPolarHBondContact CE2-O 3.36Å; R110-Y112 HydrophobicContact CB-CE2 4.21Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.21Å; R110-Y112 HydrophobicContact CG-CE1 4.13Å; R110-Y112 HydrophobicContact CG-CE2 3.89Å; R110-Y112 PolarHBondContact NE-OH 3.1Å; R110-E127 VanDerWaalsContact CZ-CD 3.4Å; R110-E127 IonicContact CZ-OE1 3.56Å; R110-E127 IonicContact NH1-OE1 3.68Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 3.87Å; R110-E127 VanDerWaalsContact NH2-CD 3.3Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.96Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å
111G97.9Very high97.5Very high4 Ų460.6 Ų60.64%0.04132%0.315CS..EExtended strand (participates in β ladder)trans-121.9152.4174.500000110.9G99 F108G99-G111 CarbonylContact O-C 3.47Å; G99-G111 WeakPolarHBondContact O-CA 3.49Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å
112Y97.3Very high97.5Very high32 Ų3259.7 Ų59.713%0.12531%0.31CS..EExtended strand (participates in β ladder)trans-132.5140.6-177.6-53.5-94.9000110.1R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact NH2-CZ 3.3Å; R5-Y112 PolarHBondContact NH2-OH 3.24Å; M97-Y112 HydrophobicContact CE-CD1 4.45Å; M97-Y112 HydrophobicContact CE-CG 4.45Å; Y98-Y112 WeakPolarHBondContact CA-O 3.33Å; Y98-Y112 WeakPolarHBondContact CB-O 3.35Å; G99-Y112 PolarHBondContact N-O 2.57Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 PolarHBondContact O-N 3.49Å; D101-Y112 HydrophobicContact CB-CE2 4.5Å; D101-Y112 VanDerWaalsContact CG-CE2 3.47Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.36Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.36Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 2.97Å; R110-Y112 HydrophobicContact CB-CE2 4.21Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.21Å; R110-Y112 HydrophobicContact CG-CE1 4.13Å; R110-Y112 HydrophobicContact CG-CE2 3.89Å; R110-Y112 PolarHBondContact NE-OH 3.1Å
113R98.1Very high97.5Very high9 Ų959.9 Ų59.93%0.03431%0.311CS..EExtended strand (participates in β ladder)trans-151.8114.5161.8172.563-173.7-154.35.7107.9M97 D115 A124 L125 W132M97-R113 CarbonylContact O-C 3.6Å; M97-R113 WeakPolarHBondContact O-CA 3.39Å; R113-D115 IonicContact CZ-OD1 3Å; R113-D115 VanDerWaalsContact CZ-OD1 3.24Å; R113-D115 IonicContact CZ-OD2 2.7Å; R113-D115 IonicContact NE-OD1 3.71Å; R113-D115 PolarHBondContact NE-OD1 2.85Å; R113-D115 IonicContact NE-OD2 3.58Å; R113-D115 IonicContact NH2-OD1 2.68Å; R113-D115 PolarHBondContact NH2-OD1 2.88Å; R113-D115 VanDerWaalsContact NH2-OD1 3.17Å; R113-D115 IonicContact NH2-OD2 3.65Å; R113-D115 PolarHBondContact NH2-OD2 2.82Å; R113-A124 WeakPolarHBondContact O-CA 3.31Å; R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.2Å; R113-L125 PolarHBondContact O-N 3.44Å; R113-W132 HydrophobicContact CG-CH2 4.06Å; R113-W132 HydrophobicContact CG-CZ3 4.06Å
114Q98.3Very high97.6Very high78 Ų7861 Ų6136%0.36432%0.32SS..EExtended strand (participates in β ladder)trans-138.6132.7-177.4-59.8177.32.500109I96 M97 A124I96-Q114 CarbonylContact C-O 3.58Å; I96-Q114 WeakPolarHBondContact CA-O 3.48Å; M97-Q114 HydrophobicContact CE-CB 4.43Å; M97-Q114 HydrophobicContact CE-CG 4.24Å; M97-Q114 PolarHBondContact N-O 2.81Å; M97-Q114 PolarHBondContact O-N 3.31Å; Q114-A124 HydrophobicContact CG-CB 3.94Å
115D98.6Very high97.8Very high18 Ų1855.4 Ų55.410%0.09628%0.283CS..EExtended strand (participates in β ladder)trans-122.5137.3-179.2-58.420.6000107.7Q95 I96 R113 Y122 I123Q95-D115 CarbonylContact O-C 3.56Å; Q95-D115 WeakPolarHBondContact O-CA 3.36Å; I96-D115 HydrophobicContact CG1-CB 4.33Å; R113-D115 IonicContact CZ-OD1 3Å; R113-D115 VanDerWaalsContact CZ-OD1 3.24Å; R113-D115 IonicContact CZ-OD2 2.7Å; R113-D115 IonicContact NE-OD1 3.71Å; R113-D115 PolarHBondContact NE-OD1 2.85Å; R113-D115 IonicContact NE-OD2 3.58Å; R113-D115 IonicContact NH2-OD1 2.68Å; R113-D115 PolarHBondContact NH2-OD1 2.88Å; R113-D115 VanDerWaalsContact NH2-OD1 3.17Å; R113-D115 IonicContact NH2-OD2 3.65Å; R113-D115 PolarHBondContact NH2-OD2 2.82Å; D115-Y122 WeakPolarHBondContact O-CA 3.31Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.38Å; D115-Y122 PolarHBondContact O-N 2.86Å; D115-I123 HydrophobicContact CB-CG2 4.07Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.27Å; D115-I123 VanDerWaalsContact O-N 3.11Å
116A98.8Very high98Very high17 Ų1753.1 Ų53.114%0.1427%0.271CS..EExtended strand (participates in β ladder)trans-126.8149179.400000110.5I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.45Å; Q95-A116 HydrophobicContact CB-CB 4.3Å; Q95-A116 PolarHBondContact N-O 3.45Å; Q95-A116 PolarHBondContact O-N 3.48Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.31Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3Å
117Y98.8Very high98.2Very high10 Ų1058.9 Ų58.94%0.03929%0.294CS..EExtended strand (participates in β ladder)trans-128.7128.1178.5-174.1-120.1000110.2L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.35Å; L80-Y117 HydrophobicContact CB-CD1 4.44Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.08Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.48Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.48Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.9Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; 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 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CE1 3.78Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 3.35Å; H92-Y117 HydrophobicContact CB-CE2 3.86Å; H92-Y117 WeakPolarHBondContact CB-OH 3.02Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 3.27Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 VanDerWaalsContact O-CD2 3.24Å; T93-Y117 WeakPolarHBondContact O-CD2 3.42Å; I94-Y117 HydrophobicContact CG1-CD2 3.89Å; I94-Y117 HydrophobicContact CG1-CE2 4.31Å; Y117-G119 PolarHBondContact O-N 3.27Å; Y117-K120 PolarHBondContact N-O 3.09Å; Y117-K120 PolarHBondContact O-N 3.23Å
118D98.3Very high98.2Very high61 Ų6154.5 Ų54.533%0.32628%0.283SS..THydrogen-bonded Turntrans49.340.6-175.8-66.2-19.8000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.18Å; H92-D118 WeakPolarHBondContact CA-OD1 3.46Å; H92-D118 IonicContact CE1-OD2 2.98Å; H92-D118 IonicContact CG-OD1 3.01Å; H92-D118 IonicContact CG-OD2 3.98Å; H92-D118 IonicContact ND1-OD1 2.68Å; H92-D118 IonicContact ND1-OD2 2.77Å; H92-D118 PolarHBondContact ND1-OD2 2.96Å; T93-D118 PolarHBondContact N-OD1 2.99Å; T93-D118 PolarHBondContact O-N 2.79Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.08Å
119G97.6Very high98.1Very high58 Ų5851.9 Ų51.960%0.59827%0.272SS*.THydrogen-bonded Turntrans77.37.4177.800000115.2Y117Y117-G119 PolarHBondContact O-N 3.27Å
120K98.4Very high98.1Very high162 Ų16254.7 Ų54.770%0.70428%0.275SS*.EExtended strand (participates in β ladder)trans-114.7146176.7-61.4-179.4-175.9177.10110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.31Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3Å; Y117-K120 PolarHBondContact N-O 3.09Å; Y117-K120 PolarHBondContact O-N 3.23Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.08Å; K120-Y122 PolarHBondContact O-N 3.14Å
121D98.6Very high98.1Very high129 Ų12952.2 Ų52.269%0.6927%0.272SS*.EExtended strand (participates in β ladder)trans-53.4134.7173.8-67.6-24.8000110.6A135D121-A135 HydrophobicContact CB-CB 4.35Å; D121-A135 WeakPolarHBondContact O-CB 3.31Å
122Y98.8Very high98.2Very high10 Ų1052.2 Ų52.24%0.03927%0.27CS..EExtended strand (participates in β ladder)trans-114.3-62.8179.1179.4-106.4000110.5L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.31Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 VanDerWaalsContact CD2-OH 3.28Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.36Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.22Å; D115-Y122 WeakPolarHBondContact O-CA 3.31Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.38Å; D115-Y122 PolarHBondContact O-N 2.86Å; K120-Y122 PolarHBondContact O-N 3.14Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 3.42Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.04Å; Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.24Å; Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.5Å; Y122-T142 PolarHBondContact OH-OG1 2.77Å
123I98.8Very high98.2Very high4 Ų454.3 Ų54.32%0.02129%0.286CS..EExtended strand (participates in β ladder)trans-148.3140.7178.7-161.8173.7000111.2D115 W132 T133 T142 K143 W146D115-I123 HydrophobicContact CB-CG2 4.07Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.27Å; D115-I123 VanDerWaalsContact O-N 3.11Å; I123-W132 HydrophobicContact CD1-CB 4.21Å; I123-W132 HydrophobicContact CD1-CD2 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; I123-T133 CarbonylContact C-O 3.51Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T133 WeakPolarHBondContact CG1-O 3.34Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; I123-K143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4.1Å; I123-W146 HydrophobicContact CD1-CZ3 4.34Å; I123-W146 HydrophobicContact CG2-CH2 4.11Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å
124A98.8Very high98.3Very high26 Ų2654.6 Ų54.622%0.21529%0.291CS..EExtended strand (participates in β ladder)trans-132.5138.6-179.500000111.7R113 Q114 W132 T133R113-A124 WeakPolarHBondContact O-CA 3.31Å; Q114-A124 HydrophobicContact CG-CB 3.94Å; A124-W132 CarbonylContact O-C 3.55Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; A124-T133 PolarHBondContact N-O 3.38Å; A124-T133 PolarHBondContact O-N 2.93Å
125L98.8Very high98.3Very high11 Ų1153.8 Ų53.86%0.05830%0.297CS..EExtended strand (participates in β ladder)trans-74.1127.8167.8-17565.6000108.3R113 L129 W132 A152 R155 L159R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.2Å; R113-L125 PolarHBondContact O-N 3.44Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.44Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; L125-A152 HydrophobicContact CD1-CB 3.97Å; L125-R155 HydrophobicContact CD2-CB 4.1Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å
126N98.4Very high98.3Very high44 Ų4455.7 Ų55.724%0.23531%0.308CS..  trans-71.8163.4179.6-67.4-28.1000111.3D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 PolarHBondContact O-N 3.28Å; N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 3.4Å; N126-S131 PolarHBondContact ND2-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; N126-T133 PolarHBondContact ND2-OG1 3.01Å; N126-T133 WeakPolarHBondContact OD1-CB 3.47Å; N126-T133 PolarHBondContact OD1-OG1 2.94Å
127E97.1Very high98.2Very high135 Ų13562 Ų6263%0.63134%0.336SS*.THydrogen-bonded Turntrans-59.7-23.2-179.2-63.7-176.3-173.600113.4R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.4Å; R110-E127 IonicContact CZ-OE1 3.56Å; R110-E127 IonicContact NH1-OE1 3.68Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 3.87Å; R110-E127 VanDerWaalsContact NH2-CD 3.3Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.96Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å; E127-L129 PolarHBondContact O-N 2.85Å
128D97.1Very high98.2Very high80 Ų8061.9 Ų61.943%0.42834%0.337SS..THydrogen-bonded Turntrans-70.3-9.8174.469.56.3000114N126 R130 S131N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-R130 WeakPolarHBondContact O-CG 3.39Å; D128-R130 PolarHBondContact O-N 3.05Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 3.3Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 2.92Å; D128-S131 WeakPolarHBondContact OD2-CB 3.27Å; D128-S131 PolarHBondContact OD2-OG 3.11Å
129L97.9Very high98.2Very high6 Ų659 Ų593%0.03132%0.321CS..SBendtrans53.926.1-175-51.7177.8000114.2F108 L125 N126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.95Å; F108-L129 HydrophobicContact CZ-CD1 3.68Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 PolarHBondContact O-N 3.28Å; E127-L129 PolarHBondContact O-N 2.85Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.9Å; L129-R156 HydrophobicContact CD1-CG 4.09Å; L129-L159 HydrophobicContact CD2-CD1 4.04Å; L129-E160 HydrophobicContact CD1-CG 4.09Å
130R97.3Very high98.2Very high166 Ų16658.9 Ų58.963%0.62631%0.306SS*.SBendtrans-131-31.2-174.8-71.3171.3-176.1-97.812.3112.4D128 A152 R156D128-R130 WeakPolarHBondContact O-CG 3.39Å; D128-R130 PolarHBondContact O-N 3.05Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 3.3Å; R130-A152 WeakPolarHBondContact O-CB 3.17Å; R130-R156 VanDerWaalsContact CZ-NH1 3.33Å
131S97.7Very high98.2Very high37 Ų3754.1 Ų54.126%0.25929%0.287SS..  trans-117.4159.5-176.365.10000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 3.4Å; N126-S131 PolarHBondContact ND2-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 2.92Å; D128-S131 WeakPolarHBondContact OD2-CB 3.27Å; D128-S131 PolarHBondContact OD2-OG 3.11Å
132W98.6Very high98.2Very high3 Ų348.8 Ų48.81%0.01126%0.259CS..EExtended strand (participates in β ladder)trans-118.1140.3-178.5-6192.3000111.5R113 I123 A124 L125 K143 W146 A151 A152 R155R113-W132 HydrophobicContact CG-CH2 4.06Å; R113-W132 HydrophobicContact CG-CZ3 4.06Å; I123-W132 HydrophobicContact CD1-CB 4.21Å; I123-W132 HydrophobicContact CD1-CD2 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; A124-W132 CarbonylContact O-C 3.55Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.44Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; W132-K143 HydrophobicContact CB-CD 4.28Å; W132-K143 HydrophobicContact CB-CG 4.15Å; W132-K143 VanDerWaalsContact O-CE 3.26Å; W132-K143 WeakPolarHBondContact O-CE 3.37Å; W132-K143 PolarHBondContact O-NZ 2.87Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.34Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.79Å; W132-W146 HydrophobicContact CE3-CE3 3.79Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.93Å; W132-W146 HydrophobicContact CZ2-CZ3 3.93Å; W132-W146 AromaticContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CH2 4.48Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-A151 HydrophobicContact CZ2-CB 4.43Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; W132-R155 HydrophobicContact CH2-CG 4.31Å; W132-R155 HydrophobicContact CZ2-CG 4.49Å
133T98.6Very high98.2Very high76 Ų7650.5 Ų50.547%0.46627%0.267SS..EExtended strand (participates in β ladder)trans-103.1123.8167.6-65.70000109I123 A124 N126I123-T133 CarbonylContact C-O 3.51Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T133 WeakPolarHBondContact CG1-O 3.34Å; A124-T133 PolarHBondContact N-O 3.38Å; A124-T133 PolarHBondContact O-N 2.93Å; N126-T133 PolarHBondContact ND2-OG1 3.01Å; N126-T133 WeakPolarHBondContact OD1-CB 3.47Å; N126-T133 PolarHBondContact OD1-OG1 2.94Å
134A98.7Very high98.2Very high16 Ų1657.7 Ų57.713%0.13229%0.294CS..EExtended strand (participates in β ladder)trans-106.3132.6178.300000109.2A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.69Å; A134-Q140 HydrophobicContact CB-CG 4.22Å; A134-K143 HydrophobicContact CB-CB 4.3Å; A134-K143 HydrophobicContact CB-CD 4.21Å
135A98.4Very high98.2Very high60 Ų6062 Ų6250%0.49631%0.308SS..SBendtrans-75.2-32.3-17400000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.35Å; D121-A135 WeakPolarHBondContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 3.42Å
136D98.2Very high98.1Very high59 Ų5964.3 Ų64.332%0.31632%0.316SS..SBendtrans-148.9-175.5-177.768.126.6000113.1Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 PolarHBondContact OH-OD2 3.01Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 2.61Å; D136-A138 WeakPolarHBondContact OD1-CA 3.03Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 2.85Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 3.03Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.2Å
137M97.9Very high98.1Very high148 Ų14866.3 Ų66.373%0.72932%0.324SS*.Hα-helixtrans-65.1-29.4-178.6-68.3-58.4-64.100114.1
138A97.9Very high98.2Very high8 Ų863.5 Ų63.57%0.06632%0.324CS..Hα-helixtrans-72.2-44.2175.300000110.1Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.62Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.04Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 2.61Å; D136-A138 WeakPolarHBondContact OD1-CA 3.03Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 2.85Å; A138-Q140 PolarHBondContact O-N 3.36Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.08Å
139A98.4Very high98.2Very high0 Ų064.1 Ų64.10%033%0.33CS..Hα-helixtrans-60.4-31.5174.500000113.3Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.24Å; A134-A139 HydrophobicContact CB-CB 3.69Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 3.03Å; A139-I141 PolarHBondContact O-N 3.3Å; A139-T142 PolarHBondContact O-N 2.87Å; A139-T142 VanDerWaalsContact O-N 3.14Å; A139-K143 PolarHBondContact O-N 3.44Å
140Q98.6Very high98.2Very high57 Ų5769.3 Ų69.327%0.26635%0.354SS..Hα-helixtrans-59.6-30.7172.8-68.9-69.9-16.400112.6A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 4.22Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.2Å; A138-Q140 PolarHBondContact O-N 3.36Å; Q140-R144 WeakPolarHBondContact O-CG 3.17Å; Q140-R144 PolarHBondContact O-N 3.28Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.3Very high98.2Very high61 Ų6162 Ų6231%0.31333%0.329SS..Hα-helixtrans-66.3-46.9175.4-55172.1000109.7Y83 A138 A139 R144 K145Y83-I141 HydrophobicContact CD1-CD1 4.22Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CD1 4.39Å; Y83-I141 HydrophobicContact CE1-CG2 4.14Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.05Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.08Å; A139-I141 PolarHBondContact O-N 3.3Å; I141-R144 PolarHBondContact O-N 2.87Å; I141-K145 WeakPolarHBondContact O-CG 3.48Å; I141-K145 PolarHBondContact O-N 3Å
142T98.4Very high98.2Very high18 Ų1860.6 Ų60.611%0.1132%0.32CS..Hα-helixtrans-62.4-44.7175.4-68.50000111.4Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.5Å; Y122-T142 PolarHBondContact OH-OG1 2.77Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; A139-T142 PolarHBondContact O-N 2.87Å; A139-T142 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 2.83Å; T142-K145 WeakPolarHBondContact O-CB 3.49Å; T142-K145 PolarHBondContact O-N 3.17Å; T142-K145 VanDerWaalsContact O-N 3.14Å; T142-W146 HydrophobicContact CG2-CD2 3.85Å; T142-W146 HydrophobicContact CG2-CE3 4.34Å; T142-W146 HydrophobicContact CG2-CG 4.16Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 WeakPolarHBondContact O-CB 3.42Å; T142-W146 PolarHBondContact O-N 3.26Å
143K98.6Very high98.1Very high46 Ų4666.2 Ų66.220%0.235%0.346CS..Hα-helixtrans-52.4-52.6177.2175.4171.1175.4171.50111.8I123 W132 A134 A139 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.9Å; W132-K143 HydrophobicContact CB-CD 4.28Å; W132-K143 HydrophobicContact CB-CG 4.15Å; W132-K143 VanDerWaalsContact O-CE 3.26Å; W132-K143 WeakPolarHBondContact O-CE 3.37Å; W132-K143 PolarHBondContact O-NZ 2.87Å; A134-K143 HydrophobicContact CB-CB 4.3Å; A134-K143 HydrophobicContact CB-CD 4.21Å; A139-K143 PolarHBondContact O-N 3.44Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.36Å; K143-W146 PolarHBondContact O-N 3.5Å; K143-E147 WeakPolarHBondContact CE-OE1 3.44Å; K143-E147 HydrophobicContact CG-CG 4.37Å; K143-E147 IonicContact NZ-OE1 3Å; K143-E147 WeakPolarHBondContact O-CB 3.48Å; K143-E147 WeakPolarHBondContact O-CG 3.37Å; K143-E147 PolarHBondContact O-N 2.82Å
144R98.6Very high98Very high155 Ų15569.6 Ų69.659%0.58536%0.357SS*.Hα-helixtrans-59.5-41.5178.7-69170.7-169.2156.23.8112.5Q140 I141 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.17Å; Q140-R144 PolarHBondContact O-N 3.28Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; I141-R144 PolarHBondContact O-N 2.87Å; T142-R144 PolarHBondContact O-N 2.83Å; R144-A148 WeakPolarHBondContact O-CB 3.22Å; R144-A148 PolarHBondContact O-N 2.92Å
145K98.1Very high97.9Very high115 Ų11572.3 Ų72.350%0.536%0.363SS..Hα-helixtrans-63.2-43.4176.9-73.2-179.9175.7-176.20111.7Y83 I141 T142 K143 V149Y83-K145 PolarHBondContact OH-NZ 3.08Å; I141-K145 WeakPolarHBondContact O-CG 3.48Å; I141-K145 PolarHBondContact O-N 3Å; T142-K145 WeakPolarHBondContact O-CB 3.49Å; T142-K145 PolarHBondContact O-N 3.17Å; T142-K145 VanDerWaalsContact O-N 3.14Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.36Å; K145-V149 WeakPolarHBondContact O-CG2 3.12Å; K145-V149 PolarHBondContact O-N 3.29Å
146W98.2Very high97.9Very high61 Ų6172.9 Ų72.923%0.23135%0.353CS..Hα-helixtrans-71.1-37.2-179.4-77.911.5000112.8I123 W132 T142 K143 V149 H150 A151I123-W146 HydrophobicContact CD1-CE3 4.1Å; I123-W146 HydrophobicContact CD1-CZ3 4.34Å; I123-W146 HydrophobicContact CG2-CH2 4.11Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.34Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.79Å; W132-W146 HydrophobicContact CE3-CE3 3.79Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.93Å; W132-W146 HydrophobicContact CZ2-CZ3 3.93Å; W132-W146 AromaticContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CH2 4.48Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.85Å; T142-W146 HydrophobicContact CG2-CE3 4.34Å; T142-W146 HydrophobicContact CG2-CG 4.16Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 WeakPolarHBondContact O-CB 3.42Å; T142-W146 PolarHBondContact O-N 3.26Å; K143-W146 PolarHBondContact O-N 3.5Å; W146-V149 PolarHBondContact O-N 3.03Å; W146-H150 PolarHBondContact O-N 2.81Å; W146-H150 VanDerWaalsContact O-N 3.16Å; W146-A151 HydrophobicContact CB-CB 3.84Å; W146-A151 HydrophobicContact CD2-CB 4.47Å; W146-A151 HydrophobicContact CG-CB 4.04Å; W146-A151 WeakPolarHBondContact O-CB 3.48Å; W146-A151 PolarHBondContact O-N 2.7Å
147E98.3Very high97.9Very high85 Ų8575.2 Ų75.240%0.39737%0.369SS..Hα-helixtrans-64.8-42.6173.2-73.3173162.800111.5K143 V149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.44Å; K143-E147 HydrophobicContact CG-CG 4.37Å; K143-E147 IonicContact NZ-OE1 3Å; K143-E147 WeakPolarHBondContact O-CB 3.48Å; K143-E147 WeakPolarHBondContact O-CG 3.37Å; K143-E147 PolarHBondContact O-N 2.82Å; E147-V149 PolarHBondContact O-N 3.08Å; E147-V149 VanDerWaalsContact O-N 3.17Å; E147-H150 PolarHBondContact O-N 2.83Å; E147-H150 VanDerWaalsContact O-N 3.08Å
148A98.1Very high97.9Very high77 Ų7769.9 Ų69.964%0.63634%0.341SS*.Hα-helixtrans-62.3-22.9178.800000114.1R144R144-A148 WeakPolarHBondContact O-CB 3.22Å; R144-A148 PolarHBondContact O-N 2.92Å
149V97.7Very high97.9Very high92 Ų9269.6 Ų69.656%0.55834%0.338SS*.THydrogen-bonded Turntrans-110.612.5177.5-55.30000112.9K145 W146 E147 A151K145-V149 WeakPolarHBondContact O-CG2 3.12Å; K145-V149 PolarHBondContact O-N 3.29Å; W146-V149 PolarHBondContact O-N 3.03Å; E147-V149 PolarHBondContact O-N 3.08Å; E147-V149 VanDerWaalsContact O-N 3.17Å; V149-A151 HydrophobicContact CG2-CB 4.18Å; V149-A151 PolarHBondContact O-N 3.03Å
150H96.9Very high97.9Very high116 Ų11673.3 Ų73.354%0.53736%0.355SS..THydrogen-bonded Turntrans52.138.4-179.9-55.7-75.2000113.8W146 E147 A152 E153W146-H150 PolarHBondContact O-N 2.81Å; W146-H150 VanDerWaalsContact O-N 3.16Å; E147-H150 PolarHBondContact O-N 2.83Å; E147-H150 VanDerWaalsContact O-N 3.08Å; H150-A152 PolarHBondContact O-N 2.88Å; H150-A152 VanDerWaalsContact O-N 3.08Å; H150-E153 HydrophobicContact CB-CG 4.23Å; H150-E153 WeakPolarHBondContact O-CB 3.49Å; H150-E153 PolarHBondContact O-N 2.73Å
151A97.4Very high97.8Very high13 Ų1371.6 Ų71.611%0.10735%0.354CS..Hα-helixtrans-58.3-28.7-175.200000113.3W132 W146 V149 E153 Q154 R155W132-A151 HydrophobicContact CZ2-CB 4.43Å; W146-A151 HydrophobicContact CB-CB 3.84Å; W146-A151 HydrophobicContact CD2-CB 4.47Å; W146-A151 HydrophobicContact CG-CB 4.04Å; W146-A151 WeakPolarHBondContact O-CB 3.48Å; W146-A151 PolarHBondContact O-N 2.7Å; V149-A151 HydrophobicContact CG2-CB 4.18Å; V149-A151 PolarHBondContact O-N 3.03Å; A151-E153 VanDerWaalsContact C-N 3.3Å; A151-E153 PolarHBondContact O-N 3.1Å; A151-Q154 PolarHBondContact O-N 3.4Å; A151-R155 WeakPolarHBondContact O-CG 3.47Å; A151-R155 PolarHBondContact O-N 3.31Å; A151-R155 VanDerWaalsContact O-N 3.15Å
152A98Very high97.8Very high7 Ų776.9 Ų76.96%0.05837%0.37CS..Hα-helixtrans-60.8-3817600000112.1L125 R130 W132 H150 Q154 R155 R156L125-A152 HydrophobicContact CD1-CB 3.97Å; R130-A152 WeakPolarHBondContact O-CB 3.17Å; W132-A152 HydrophobicContact CZ2-CB 4.35Å; H150-A152 PolarHBondContact O-N 2.88Å; H150-A152 VanDerWaalsContact O-N 3.08Å; A152-Q154 PolarHBondContact O-N 3.18Å; A152-R155 PolarHBondContact O-N 2.9Å; A152-R156 VanDerWaalsContact O-CB 3.31Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.36Å
153E97.2Very high97.8Very high121 Ų12176 Ų7657%0.56536%0.364SS*.Hα-helixtrans-65.2-43.7-179.5-62.6-178.4172.400111.3H150 A151 R155 R156 V157H150-E153 HydrophobicContact CB-CG 4.23Å; H150-E153 WeakPolarHBondContact O-CB 3.49Å; H150-E153 PolarHBondContact O-N 2.73Å; A151-E153 VanDerWaalsContact C-N 3.3Å; A151-E153 PolarHBondContact O-N 3.1Å; E153-R155 VanDerWaalsContact C-N 3.33Å; E153-R155 PolarHBondContact O-N 3.27Å; E153-R156 PolarHBondContact O-N 2.82Å; E153-V157 WeakPolarHBondContact O-CG2 3.37Å; E153-V157 PolarHBondContact O-N 3.5Å
154Q95.1Very high97.8Very high147 Ų14774 Ų7469%0.68736%0.356SS*.Hα-helixtrans-62.4-40.9175.8-64.7-177.5-11.400111.8A151 A152 Y158A151-Q154 PolarHBondContact O-N 3.4Å; A152-Q154 PolarHBondContact O-N 3.18Å; Q154-Y158 PolarHBondContact O-N 3.17Å
155R97.4Very high97.7Very high72 Ų7271.2 Ų71.227%0.27235%0.352SS..Hα-helixtrans-65.6-44.4176.2-67.4-62.9175-161-4.7111.2L125 W132 A151 A152 E153 V157 Y158 L159L125-R155 HydrophobicContact CD2-CB 4.1Å; W132-R155 HydrophobicContact CH2-CG 4.31Å; W132-R155 HydrophobicContact CZ2-CG 4.49Å; A151-R155 WeakPolarHBondContact O-CG 3.47Å; A151-R155 PolarHBondContact O-N 3.31Å; A151-R155 VanDerWaalsContact O-N 3.15Å; A152-R155 PolarHBondContact O-N 2.9Å; E153-R155 VanDerWaalsContact C-N 3.33Å; E153-R155 PolarHBondContact O-N 3.27Å; R155-V157 PolarHBondContact O-N 3.39Å; R155-Y158 PolarHBondContact O-N 2.71Å; R155-L159 WeakPolarHBondContact O-CB 3.44Å; R155-L159 WeakPolarHBondContact O-CG 3.37Å; R155-L159 PolarHBondContact O-N 2.93Å
156R98.1Very high97.7Very high72 Ų7266.3 Ų66.327%0.27234%0.335SS..Hα-helixtrans-58.3-47.4176.9-175.3175.1179.1-145-11.9112.3L129 R130 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.9Å; L129-R156 HydrophobicContact CD1-CG 4.09Å; R130-R156 VanDerWaalsContact CZ-NH1 3.33Å; A152-R156 VanDerWaalsContact O-CB 3.31Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.36Å; E153-R156 PolarHBondContact O-N 2.82Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.11Å; R156-L159 PolarHBondContact O-N 3.2Å; R156-L159 VanDerWaalsContact O-N 3.15Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 3.64Å; R156-E160 IonicContact CZ-OE2 3.4Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 3.32Å; R156-E160 PolarHBondContact NE-OE1 2.82Å; R156-E160 IonicContact NE-OE2 3.44Å; R156-E160 PolarHBondContact NE-OE2 3.34Å; R156-E160 IonicContact NH2-OE1 3.69Å; R156-E160 PolarHBondContact NH2-OE1 2.83Å; R156-E160 VanDerWaalsContact NH2-OE1 3.08Å; R156-E160 IonicContact NH2-OE2 2.72Å; R156-E160 PolarHBondContact NH2-OE2 2.97Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 PolarHBondContact O-N 3.14Å
157V97.9Very high97.7Very high108 Ų10863.4 Ų63.466%0.65532%0.324SS*.Hα-helixtrans-58.2-40.3177.1170.60000111.7E153 R155 G161E153-V157 WeakPolarHBondContact O-CG2 3.37Å; E153-V157 PolarHBondContact O-N 3.5Å; R155-V157 PolarHBondContact O-N 3.39Å; V157-G161 PolarHBondContact O-N 2.87Å
158Y97.7Very high97.7Very high37 Ų3764.7 Ų64.715%0.14533%0.325CS..Iπ-helixtrans-67.1-47.3174.6173-92.9000112.3Y98 Q154 R155 R156 G161 R162 C163Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.66Å; Y98-Y158 HydrophobicContact CE2-CE1 3.66Å; Y98-Y158 AromaticContact CE2-CZ 3.92Å; Q154-Y158 PolarHBondContact O-N 3.17Å; R155-Y158 PolarHBondContact O-N 2.71Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-R162 HydrophobicContact CD2-CB 3.87Å; Y158-R162 HydrophobicContact CE2-CB 4.07Å; Y158-R162 PolarHBondContact O-N 2.79Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.32Å; Y158-C163 HydrophobicContact CE1-CB 3.91Å; Y158-C163 WeakPolarHBondContact O-CB 3.4Å; Y158-C163 PolarHBondContact O-N 2.83Å
159L98.5Very high97.6Very high2 Ų267 Ų671%0.0132%0.317CS..Iπ-helixtrans-69.2-41.5-173.4-70.4172.5000112.9G99 F108 L125 L129 R155 R156G99-L159 WeakPolarHBondContact O-CD2 3.49Å; F108-L159 WeakPolarHBondContact CE2-O 3.43Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å; L129-L159 HydrophobicContact CD2-CD1 4.04Å; R155-L159 WeakPolarHBondContact O-CB 3.44Å; R155-L159 WeakPolarHBondContact O-CG 3.37Å; R155-L159 PolarHBondContact O-N 2.93Å; R156-L159 PolarHBondContact O-N 3.2Å; R156-L159 VanDerWaalsContact O-N 3.15Å
160E98.2Very high97.6Very high77 Ų7763.2 Ų63.236%0.3629%0.293SS..Iπ-helixtrans-80.2-23178.8-67.7-17917100112.7F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.18Å; F108-E160 HydrophobicContact CE1-CG 3.96Å; F108-E160 HydrophobicContact CE2-CG 4.36Å; F108-E160 HydrophobicContact CG-CG 4.47Å; F108-E160 HydrophobicContact CZ-CG 4.05Å; L129-E160 HydrophobicContact CD1-CG 4.09Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 3.64Å; R156-E160 IonicContact CZ-OE2 3.4Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 3.32Å; R156-E160 PolarHBondContact NE-OE1 2.82Å; R156-E160 IonicContact NE-OE2 3.44Å; R156-E160 PolarHBondContact NE-OE2 3.34Å; R156-E160 IonicContact NH2-OE1 3.69Å; R156-E160 PolarHBondContact NH2-OE1 2.83Å; R156-E160 VanDerWaalsContact NH2-OE1 3.08Å; R156-E160 IonicContact NH2-OE2 2.72Å; R156-E160 PolarHBondContact NH2-OE2 2.97Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 PolarHBondContact O-N 3.14Å
161G97.9Very high97.7Very high22 Ų2258.3 Ų58.323%0.22727%0.271CS..Iπ-helixtrans-108.1-93.7-178.200000112.7V157 Y158 C163 V164 D165V157-G161 PolarHBondContact O-N 2.87Å; Y158-G161 CarbonylContact O-C 3.59Å; G161-C163 PolarHBondContact O-N 2.71Å; G161-C163 VanDerWaalsContact O-N 3.09Å; G161-V164 WeakPolarHBondContact O-CB 3.25Å; G161-V164 PolarHBondContact O-N 3.37Å; G161-D165 PolarHBondContact O-N 2.89Å
162R97.1Very high97.6Very high172 Ų17263.6 Ų63.665%0.64929%0.293SS*.Iπ-helixtrans-53.1-36.9-171.1-73.8-167.5-72.5170.3-1.9114.4Y158 G166Y158-R162 HydrophobicContact CD2-CB 3.87Å; Y158-R162 HydrophobicContact CE2-CB 4.07Å; Y158-R162 PolarHBondContact O-N 2.79Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; R162-G166 PolarHBondContact O-N 3Å
163C98.4Very high97.6Very high0 Ų065.5 Ų65.50%030%0.302CS..Hα-helixtrans-64.7-47.7176.8-174.40000111.2M4 C100 Y158 G161 G166 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 WeakPolarHBondContact CE-O 3.3Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.47Å; C100-C163 WeakPolarHBondContact SG-CB 3.28Å; C100-C163 PolarHBondContact SG-O 2.86Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.63Å; Y158-C163 HydrophobicContact CD1-CB 4.32Å; Y158-C163 HydrophobicContact CE1-CB 3.91Å; Y158-C163 WeakPolarHBondContact O-CB 3.4Å; Y158-C163 PolarHBondContact O-N 2.83Å; G161-C163 PolarHBondContact O-N 2.71Å; G161-C163 VanDerWaalsContact O-N 3.09Å; C163-G166 PolarHBondContact O-N 2.98Å; C163-L167 WeakPolarHBondContact O-CB 3.31Å; C163-L167 PolarHBondContact O-N 2.94Å
164V98.5Very high97.5Very high4 Ų460 Ų602%0.02428%0.278CS..Hα-helixtrans-64.2-44.9178.7175.50000111.1V102 F108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.46Å; V102-V164 HydrophobicContact CG1-CG1 3.95Å; V102-V164 HydrophobicContact CG1-CG2 4.16Å; F108-V164 HydrophobicContact CB-CG2 4.03Å; F108-V164 HydrophobicContact CD2-CG2 3.6Å; F108-V164 HydrophobicContact CG-CG2 4.28Å; G161-V164 WeakPolarHBondContact O-CB 3.25Å; G161-V164 PolarHBondContact O-N 3.37Å; V164-L167 PolarHBondContact O-N 2.99Å; V164-R168 WeakPolarHBondContact O-CG 3.44Å; V164-R168 PolarHBondContact O-N 3.34Å
165D98Very high97.5Very high95 Ų9558.1 Ų58.151%0.50827%0.267SS..Hα-helixtrans-63.7-43.5179.4-66.7-26.5000111.5G161 R169G161-D165 PolarHBondContact O-N 2.89Å; D165-R169 WeakPolarHBondContact O-CB 3.33Å; D165-R169 PolarHBondContact O-N 3.12Å
166G97.2Very high97.3Very high13 Ų1363.3 Ų63.313%0.13430%0.295CS..Hα-helixtrans-61-48.4174.200000112.1R162 C163 R168 R169 Y170R162-G166 PolarHBondContact O-N 3Å; C163-G166 PolarHBondContact O-N 2.98Å; G166-R168 PolarHBondContact O-N 2.85Å; G166-R169 WeakPolarHBondContact O-CB 3.48Å; G166-R169 PolarHBondContact O-N 2.83Å; G166-Y170 VanDerWaalsContact O-CD2 3.29Å; G166-Y170 WeakPolarHBondContact O-CD2 3.4Å; G166-Y170 PolarHBondContact O-N 3.22Å
167L98.4Very high97.1Very high0 Ų062 Ų620%030%0.295CS..Hα-helixtrans-60.1-45.7178.6175.753.3000111.8H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.39Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.39Å; M4-L167 HydrophobicContact SD-CB 4.49Å; V27-L167 HydrophobicContact CB-CD1 4.5Å; V27-L167 HydrophobicContact CG1-CD1 3.57Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.18Å; C163-L167 WeakPolarHBondContact O-CB 3.31Å; C163-L167 PolarHBondContact O-N 2.94Å; V164-L167 PolarHBondContact O-N 2.99Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.38Å; L167-Y170 PolarHBondContact O-N 3.2Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.86Å; L167-L171 HydrophobicContact CG-CD1 3.96Å; L167-L171 HydrophobicContact CG-CG 4.43Å; L167-L171 WeakPolarHBondContact O-CB 3.23Å; L167-L171 VanDerWaalsContact O-CG 3.28Å; L167-L171 WeakPolarHBondContact O-CG 3.17Å; L167-L171 PolarHBondContact O-N 3.19Å
168R97.8Very high96.9Very high111 Ų11157 Ų5742%0.41926%0.264SS..Hα-helixtrans-59.3-44.3175.9-73.6174.8-178.1170.3-0.9112G106 V164 G166 Y170 L171 E172G106-R168 PolarHBondContact O-NE 3.16Å; G106-R168 PolarHBondContact O-NH2 2.98Å; V164-R168 WeakPolarHBondContact O-CG 3.44Å; V164-R168 PolarHBondContact O-N 3.34Å; G166-R168 PolarHBondContact O-N 2.85Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.5Å; R168-L171 PolarHBondContact O-N 3.21Å; R168-E172 PolarHBondContact O-N 3.29Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R97.1Very high96.7Very high125 Ų12559.4 Ų59.447%0.47228%0.277SS..Hα-helixtrans-60.4-44.8176.6-176.3178.3-174.6-152.6-8.3111.3E54 D165 G166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.66Å; E54-R169 IonicContact OE1-NE 3.55Å; E54-R169 PolarHBondContact OE1-NE 3.3Å; E54-R169 IonicContact OE1-NH1 3.28Å; E54-R169 PolarHBondContact OE1-NH1 2.81Å; E54-R169 VanDerWaalsContact OE1-NH1 3.16Å; E54-R169 IonicContact OE1-NH2 3.38Å; E54-R169 PolarHBondContact OE1-NH2 3.45Å; E54-R169 IonicContact OE2-CZ 3.36Å; E54-R169 IonicContact OE2-NH1 3.38Å; E54-R169 PolarHBondContact OE2-NH1 2.8Å; E54-R169 IonicContact OE2-NH2 3.4Å; E54-R169 PolarHBondContact OE2-NH2 2.72Å; D165-R169 WeakPolarHBondContact O-CB 3.33Å; D165-R169 PolarHBondContact O-N 3.12Å; G166-R169 WeakPolarHBondContact O-CB 3.48Å; G166-R169 PolarHBondContact O-N 2.83Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.38Å; R169-E172 PolarHBondContact O-N 3.32Å; R169-N173 WeakPolarHBondContact O-CB 3.5Å; R169-N173 PolarHBondContact O-N 3.31Å; R169-N173 PolarHBondContact O-OD1 3.38Å
170Y97.6Very high96.5Very high14 Ų1463 Ų636%0.05529%0.29CS..Hα-helixtrans-68.7-37.5-179.9-60-22.5000112.8M4 V27 F32 W50 I51 Y58 G166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å; V27-Y170 HydrophobicContact CG2-CD2 4.05Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.1Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CE2 3.8Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.98Å; W50-Y170 HydrophobicContact CZ3-CD1 3.98Å; W50-Y170 HydrophobicContact CZ3-CD2 4.34Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å; I51-Y170 HydrophobicContact CD1-CE2 4.5Å; I51-Y170 HydrophobicContact CD1-CG 4.43Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 3.47Å; G166-Y170 VanDerWaalsContact O-CD2 3.29Å; G166-Y170 WeakPolarHBondContact O-CD2 3.4Å; G166-Y170 PolarHBondContact O-N 3.22Å; L167-Y170 PolarHBondContact O-N 3.2Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.5Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.15Å; Y170-N173 PolarHBondContact O-N 2.94Å; Y170-G174 PolarHBondContact O-N 2.93Å; Y170-L178 WeakPolarHBondContact O-CD1 3.34Å
171L97.4Very high96.3Very high13 Ų1361.9 Ų61.97%0.06829%0.289CS..Hα-helixtrans-63.7-34.1173.9-72.1168.9000112.8H2 V27 V102 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.41Å; V27-L171 HydrophobicContact CG1-CD2 4.07Å; V102-L171 HydrophobicContact CG2-CD1 4.46Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.86Å; L167-L171 HydrophobicContact CG-CD1 3.96Å; L167-L171 HydrophobicContact CG-CG 4.43Å; L167-L171 WeakPolarHBondContact O-CB 3.23Å; L167-L171 VanDerWaalsContact O-CG 3.28Å; L167-L171 WeakPolarHBondContact O-CG 3.17Å; L167-L171 PolarHBondContact O-N 3.19Å; R168-L171 PolarHBondContact O-N 3.21Å; L171-K175 WeakPolarHBondContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 2.96Å; L171-K175 VanDerWaalsContact O-N 3.16Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.16Å
172E96.8Very high96.3Very high124 Ų12463.3 Ų63.358%0.57929%0.291SS*.Hα-helixtrans-73.5-48.4174.1-171.659.6-151.500111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.29Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 3.32Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.15Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.86Å; E172-K175 WeakPolarHBondContact O-CB 3.19Å; E172-K175 PolarHBondContact O-N 3.09Å
173N96.8Very high96.3Very high47 Ų4758.3 Ų58.325%0.25128%0.281SS..Hα-helixtrans-58.2-42.2178.3-68.9-4.6000112.7Q53 R169 Y170Q53-N173 PolarHBondContact NE2-ND2 2.94Å; Q53-N173 PolarHBondContact NE2-OD1 3.36Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.07Å; R169-N173 WeakPolarHBondContact O-CB 3.5Å; R169-N173 PolarHBondContact O-N 3.31Å; R169-N173 PolarHBondContact O-OD1 3.38Å; Y170-N173 PolarHBondContact O-N 2.94Å
174G96.2Very high96.3Very high4 Ų458.7 Ų58.74%0.04128%0.284CS..THydrogen-bonded Turntrans-103.219.7-175.300000113.9Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.93Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.86Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.19Å; G174-E176 VanDerWaalsContact O-N 3.14Å; G174-T177 PolarHBondContact O-N 2.9Å; G174-L178 PolarHBondContact O-N 3.45Å
175K95.1Very high96.3Very high108 Ų10866.1 Ų66.147%0.4732%0.316SS..Hα-helixtrans-48.8-44.9-170.8-176.7173.9-175.3173.80114.1L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 2.96Å; L171-K175 VanDerWaalsContact O-N 3.16Å; E172-K175 WeakPolarHBondContact O-CB 3.19Å; E172-K175 PolarHBondContact O-N 3.09Å; K175-T177 PolarHBondContact O-N 3.01Å; K175-Q179 WeakPolarHBondContact O-CB 3.46Å; K175-Q179 PolarHBondContact O-N 2.98Å; K175-Q179 VanDerWaalsContact O-N 3.13Å
176E92.9Very high96.3Very high181 Ų18163.4 Ų63.485%0.84630%0.302SS*.Hα-helixtrans-64.9-23.4-179.6-62.6-175167.100113.7G174G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.19Å; G174-E176 VanDerWaalsContact O-N 3.14Å
177T92.8Very high96.1Very high45 Ų4566.7 Ų66.728%0.27631%0.314SS..Hα-helixtrans-104.2-43.2-178.7-54.20000112.4G174 K175 R180G174-T177 PolarHBondContact O-N 2.9Å; K175-T177 PolarHBondContact O-N 3.01Å; T177-R180 VanDerWaalsContact O-CG 3.3Å; T177-R180 WeakPolarHBondContact O-CG 3.46Å
178L94.2Very high96Very high3 Ų368.4 Ų68.42%0.01632%0.322CS..Hα-helixtrans-84.6-26.1-172.6-63.1172.5000113.1V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.27Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CG1-CG 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.25Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.04Å; W50-L178 HydrophobicContact CZ2-CG 4.32Å; Y170-L178 WeakPolarHBondContact O-CD1 3.34Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; G174-L178 PolarHBondContact O-N 3.45Å
179Q93.1Very high95.9Very high87 Ų8764.7 Ų64.741%0.40731%0.312SS..SBendtrans-106.515.6177.9-55.9179.835.800111.8L171 K175L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.16Å; K175-Q179 WeakPolarHBondContact O-CB 3.46Å; K175-Q179 PolarHBondContact O-N 2.98Å; K175-Q179 VanDerWaalsContact O-N 3.13Å
180R94.5Very high95.7Very high77 Ų7761.4 Ų61.429%0.29130%0.302SS..  trans-81.2155.6171.784.1-172.5174.2-166.41.1109.8T177 D182 Y208T177-R180 VanDerWaalsContact O-CG 3.3Å; T177-R180 WeakPolarHBondContact O-CG 3.46Å; R180-D182 WeakPolarHBondContact CD-OD2 3.21Å; R180-D182 IonicContact CZ-OD2 3.16Å; R180-D182 IonicContact NE-OD2 2.81Å; R180-D182 PolarHBondContact NE-OD2 3.15Å; R180-D182 VanDerWaalsContact NE-OD2 3.11Å; R180-Y208 HydrophobicContact CG-CD1 3.9Å; R180-Y208 HydrophobicContact CG-CE1 4.32Å; R180-Y208 WeakPolarHBondContact O-CD1 3.48Å
181T95.4Very high95.5Very high54 Ų5464.7 Ų64.733%0.33132%0.318SS..  trans-134.3114.6170.8-33.20000108.1Y208 E263T181-Y208 WeakPolarHBondContact CA-O 3.34Å; T181-Y208 WeakPolarHBondContact CG2-O 3.49Å; T181-E263 HydrophobicContact CG2-CB 3.96Å; T181-E263 HydrophobicContact CG2-CG 4.04Å
182D96.8Very high95.3Very high52 Ų5268.7 Ų68.728%0.27835%0.345SS..BIsolated β-bridgetrans-102.3113.5-179.3-61.9-39.9000107.8R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.21Å; R180-D182 IonicContact CZ-OD2 3.16Å; R180-D182 IonicContact NE-OD2 2.81Å; R180-D182 PolarHBondContact NE-OD2 3.15Å; R180-D182 VanDerWaalsContact NE-OD2 3.11Å; D182-F207 WeakPolarHBondContact O-CA 3.35Å; D182-F207 WeakPolarHBondContact O-CB 3.39Å; D182-Y208 PolarHBondContact N-O 2.8Å; D182-Y208 PolarHBondContact O-N 3.44Å; D182-Y208 VanDerWaalsContact O-N 3.08Å; D182-H262 PolarHBondContact O-CE1 2.87Å; D182-H262 VanDerWaalsContact O-CE1 3.27Å
183P97.9Very high95.1Very high67 Ų6767.5 Ų67.544%0.43534%0.341SS..  trans-68.3147.6-179.325.8-32.8000111.5K185 L265P183-K185 PolarHBondContact O-N 3.42Å; P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.46Å
184P98.3Very high94.9Very high9 Ų967.8 Ų67.86%0.05835%0.347CS..  trans-65.3132.2178.227.4-34.8000111.8T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.13Å; P184-T186 HydrophobicContact CG-CG2 4.3Å; P184-T186 PolarHBondContact O-N 3.29Å; P184-A204 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CB 3.88Å; P184-F207 HydrophobicContact CB-CD1 3.92Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 4.01Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.91Å; P184-H262 HydrophobicContact CG-CB 4.05Å; P184-L265 HydrophobicContact CG-CD1 3.87Å; P184-L265 HydrophobicContact CG-CD2 4.43Å; P184-L265 HydrophobicContact CG-CG 4.21Å
185K98.1Very high94.6Very high160 Ų16074.9 Ų74.970%0.69638%0.384SS*.EExtended strand (participates in β ladder)trans-78.9109.4163.8-64.2176.4-172.8170.20107.8P183 L205P183-K185 PolarHBondContact O-N 3.42Å; K185-L205 PolarHBondContact N-O 2.84Å; K185-L205 PolarHBondContact O-N 2.92Å
186T97.4Very high94.5Very high37 Ų3776.7 Ų76.723%0.22739%0.394CS..EExtended strand (participates in β ladder)trans-103.8140.6-174.958.80000112.5P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.13Å; P184-T186 HydrophobicContact CG-CG2 4.3Å; P184-T186 PolarHBondContact O-N 3.29Å; T186-W203 WeakPolarHBondContact CA-O 3.47Å; T186-A204 HydrophobicContact CG2-CB 4.47Å; T186-V260 HydrophobicContact CG2-CB 4.46Å; T186-V260 HydrophobicContact CG2-CG1 4.23Å; T186-V260 HydrophobicContact CG2-CG2 4.06Å; T186-L269 HydrophobicContact CG2-CD1 4.27Å; T186-L271 HydrophobicContact CG2-CD1 4.08Å
187H94.7Very high94.6Very high82 Ų8272.4 Ų72.438%0.3837%0.374SS..EExtended strand (participates in β ladder)trans-151.3164.4169.668-77.8000110.3W203H187-W203 AromaticContact CD2-CD1 3.94Å; H187-W203 WeakPolarHBondContact CE1-CB 3.4Å; H187-W203 AromaticContact CE1-CD1 3.82Å; H187-W203 AromaticContact CE1-CG 3.51Å; H187-W203 PolarHBondContact N-O 3Å; H187-W203 AromaticContact NE2-CD1 3.41Å; H187-W203 AromaticContact NE2-CG 3.58Å; H187-W203 AromaticContact NE2-NE1 4Å; H187-W203 PolarHBondContact O-N 2.87Å
188M95.4Very high94.7Very high36 Ų3670.3 Ų70.318%0.17736%0.361CS..EExtended strand (participates in β ladder)trans-115144.4177.2-75.3-175.854.600111.2L200 R201 W216 L271 W273M188-L200 HydrophobicContact CE-CB 4.39Å; M188-L200 HydrophobicContact CE-CD1 4.27Å; M188-L200 HydrophobicContact CE-CD2 4.2Å; M188-R201 WeakPolarHBondContact CA-O 3.28Å; M188-W216 HydrophobicContact CE-CH2 3.5Å; M188-W216 VanDerWaalsContact CE-CH2 3.5Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.27Å; M188-W216 HydrophobicContact SD-CH2 4.26Å; M188-L271 HydrophobicContact CG-CB 4.39Å; M188-L271 HydrophobicContact SD-CB 3.88Å; M188-W273 VanDerWaalsContact CE-CA 3.48Å; M188-W273 HydrophobicContact CE-CB 3.51Å; M188-W273 HydrophobicContact CE-CG 4.42Å; M188-W273 VanDerWaalsContact CE-N 3.35Å; M188-W273 PolarHBondContact SD-N 2.81Å; M188-W273 VanDerWaalsContact SD-N 3.44Å
189T94.6Very high94.8Very high33 Ų3371.2 Ų71.220%0.20237%0.367CS..EExtended strand (participates in β ladder)trans-124.5141.6174.154.50000109.1H191 R201 W203T189-H191 VanDerWaalsContact CB-CE1 3.46Å; T189-H191 WeakPolarHBondContact CB-CE1 3.41Å; T189-H191 PolarHBondContact OG1-CE1 3.43Å; T189-R201 PolarHBondContact N-O 3.45Å; T189-R201 PolarHBondContact O-N 3.25Å; T189-R201 WeakPolarHBondContact OG1-CB 3.35Å; T189-R201 PolarHBondContact OG1-O 3.42Å; T189-W203 PolarHBondContact OG1-NE1 3Å; T189-W203 VanDerWaalsContact OG1-NE1 3.15Å
190H94.4Very high95Very high56 Ų5667 Ų6726%0.25935%0.347SS..EExtended strand (participates in β ladder)trans-121.7123.7-178.1169.7-95.7000108.7A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.03Å; H190-T199 WeakPolarHBondContact CA-O 3.19Å; H190-L200 HydrophobicContact CB-CD2 4.04Å; H190-E253 IonicContact NE2-OE1 2.83Å; H190-W273 HydrophobicContact CB-CZ2 4.32Å; H190-W273 AromaticContact CG-CZ2 3.95Å
191H93.5Very high95.2Very high83 Ų8365.9 Ų65.938%0.38434%0.343SS..EExtended strand (participates in β ladder)trans-126.8104.8-177.8-57.785.9000109T189 I193 A198 T199 R201T189-H191 VanDerWaalsContact CB-CE1 3.46Å; T189-H191 WeakPolarHBondContact CB-CE1 3.41Å; T189-H191 PolarHBondContact OG1-CE1 3.43Å; H191-I193 PolarHBondContact O-N 3.2Å; H191-A198 CarbonylContact O-C 3.49Å; H191-A198 WeakPolarHBondContact O-CA 3.42Å; H191-T199 PolarHBondContact N-O 3.13Å; H191-T199 PolarHBondContact O-N 2.88Å; H191-R201 PolarHBondContact CE1-NH1 2.85Å
192P93.4Very high95.3Very high98 Ų9863.3 Ų63.364%0.63633%0.327SS*.EExtended strand (participates in β ladder)trans-57.8131.3172.3-21.431.9000110.6
193I92.1Very high95.3Very high98 Ų9863.1 Ų63.150%0.50332%0.323SS..  trans-98.9-44.5173.7-60.7161.5000109.4H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.2Å; I193-E197 PolarHBondContact N-O 2.9Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.13Å; I193-V247 HydrophobicContact CD1-CG1 4.04Å; I193-V247 HydrophobicContact CD1-CG2 4.09Å
194S92.4Very high95.4Very high54 Ų5460 Ų6038%0.37830%0.302SS..SBendtrans-147.5-177.7179.171.80000110.3H196 E197S194-H196 PolarHBondContact O-N 2.89Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 3.24Å; S194-E197 PolarHBondContact N-O 3.23Å; S194-E197 VanDerWaalsContact N-O 3.1Å; S194-E197 PolarHBondContact OG-N 2.04Å
195D89.6Confident95.4Very high153 Ų15362.1 Ų62.182%0.81831%0.313SS*.SBendtrans-66.2-9.5172.8-65.1-21.1000113.4
196H92.6Very high95.4Very high145 Ų14555.7 Ų55.767%0.67129%0.292SS*.SBendtrans-116.5-16-175.2-56-42.9000113.6S194 P249 S250S194-H196 PolarHBondContact O-N 2.89Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 3.24Å; H196-P249 CarbonylContact O-C 3.52Å; H196-P249 WeakPolarHBondContact O-CA 3.28Å; H196-S250 PolarHBondContact O-N 2.88Å; H196-S250 PolarHBondContact O-OG 2.87Å
197E95Very high95.4Very high91 Ų9154 Ų5443%0.42528%0.281SS..EExtended strand (participates in β ladder)trans-144.9146.5-171-66.9-178.7165.600112.4I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 2.9Å; S194-E197 PolarHBondContact N-O 3.23Å; S194-E197 VanDerWaalsContact N-O 3.1Å; S194-E197 PolarHBondContact OG-N 2.04Å; E197-V247 HydrophobicContact CB-CG1 4.08Å; E197-V247 HydrophobicContact CG-CG1 4.29Å; E197-V248 WeakPolarHBondContact CA-O 3.21Å; E197-S250 PolarHBondContact N-OG 3.5Å
198A95.3Very high95.5Very high1 Ų150.2 Ų50.21%0.00826%0.264CS..EExtended strand (participates in β ladder)trans-137154.4171.600000111.1H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.03Å; H191-A198 CarbonylContact O-C 3.49Å; H191-A198 WeakPolarHBondContact O-CA 3.42Å; A198-V247 WeakPolarHBondContact O-CA 3.21Å; A198-V248 PolarHBondContact N-O 3.39Å; A198-V248 PolarHBondContact O-N 2.81Å
199T96.8Very high95.6Very high22 Ų2249.4 Ų49.414%0.13526%0.261CS..EExtended strand (participates in β ladder)trans-92.2121.8168.3-52.60000109.8H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.19Å; H191-T199 PolarHBondContact N-O 3.13Å; H191-T199 PolarHBondContact O-N 2.88Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.13Å; T199-A245 HydrophobicContact CG2-CB 3.85Å; T199-V246 WeakPolarHBondContact CA-O 3.43Å
200L97.2Very high95.7Very high0 Ų048.5 Ų48.50%026%0.257CS..EExtended strand (participates in β ladder)trans-93.1125.6162.7-67.2-179.7000109M188 H190 W216 A245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CB 4.39Å; M188-L200 HydrophobicContact CE-CD1 4.27Å; M188-L200 HydrophobicContact CE-CD2 4.2Å; H190-L200 HydrophobicContact CB-CD2 4.04Å; L200-W216 HydrophobicContact CB-CH2 3.66Å; L200-W216 HydrophobicContact CB-CZ2 3.91Å; L200-W216 HydrophobicContact CD1-CH2 4.14Å; L200-W216 HydrophobicContact CD1-CZ3 4.35Å; L200-A245 CarbonylContact O-C 3.58Å; L200-A245 WeakPolarHBondContact O-CA 3.42Å; L200-V246 HydrophobicContact CB-CG1 4.3Å; L200-V246 PolarHBondContact N-O 2.91Å; L200-V246 PolarHBondContact O-N 3.35Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.96Å; L200-V248 HydrophobicContact CG-CG1 4.26Å; L200-V248 HydrophobicContact CG-CG2 3.86Å; L200-E253 HydrophobicContact CD1-CB 4.03Å; L200-E253 HydrophobicContact CD1-CG 4.37Å; L200-E253 HydrophobicContact CD2-CG 4.39Å; L200-W273 HydrophobicContact CD1-CB 4.42Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CD2 4.41Å; L200-W273 HydrophobicContact CD2-CG 3.93Å
201R97.7Very high95.8Very high52 Ų5252.9 Ų52.920%0.19628%0.278CS..EExtended strand (participates in β ladder)trans-122.1122175.8-179.7-176.6-61117.72.7110.5M188 T189 H191 W203 W243 A244 A245M188-R201 WeakPolarHBondContact CA-O 3.28Å; T189-R201 PolarHBondContact N-O 3.45Å; T189-R201 PolarHBondContact O-N 3.25Å; T189-R201 WeakPolarHBondContact OG1-CB 3.35Å; T189-R201 PolarHBondContact OG1-O 3.42Å; H191-R201 PolarHBondContact CE1-NH1 2.85Å; R201-W203 VanDerWaalsContact CD-CZ2 3.4Å; R201-W203 HydrophobicContact CG-CZ2 4.47Å; R201-W243 HydrophobicContact CG-CB 4.04Å; R201-W243 HydrophobicContact CG-CD2 4.12Å; R201-W243 HydrophobicContact CG-CE3 3.86Å; R201-W243 HydrophobicContact CG-CG 4.25Å; R201-A244 WeakPolarHBondContact CA-O 3.41Å; R201-A245 HydrophobicContact CB-CB 3.94Å; R201-A245 HydrophobicContact CG-CB 4.09Å
202C97.9Very high96Very high0 Ų049.5 Ų49.50%026%0.262CS..EExtended strand (participates in β ladder)trans-95.2121.6176.3-176.30000109.4W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.7Å; C202-W243 CarbonylContact O-C 3.57Å; C202-W243 WeakPolarHBondContact O-CA 3.47Å; C202-W243 VanDerWaalsContact O-CB 3.22Å; C202-W243 WeakPolarHBondContact O-CB 3.37Å; C202-A244 PolarHBondContact N-O 2.93Å; C202-A244 PolarHBondContact O-N 2.91Å; C202-C258 HydrophobicContact CB-CB 3.51Å; C202-C258 WeakPolarHBondContact CB-SG 3.24Å; C202-C258 WeakPolarHBondContact SG-CB 3.15Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.09Å
203W98.3Very high96.3Very high49 Ų4947.6 Ų47.619%0.18625%0.249CC..EExtended strand (participates in β ladder)trans-105.5141.7-179.4-69.589.6000110.7T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.47Å; H187-W203 AromaticContact CD2-CD1 3.94Å; H187-W203 WeakPolarHBondContact CE1-CB 3.4Å; H187-W203 AromaticContact CE1-CD1 3.82Å; H187-W203 AromaticContact CE1-CG 3.51Å; H187-W203 PolarHBondContact N-O 3Å; H187-W203 AromaticContact NE2-CD1 3.41Å; H187-W203 AromaticContact NE2-CG 3.58Å; H187-W203 AromaticContact NE2-NE1 4Å; H187-W203 PolarHBondContact O-N 2.87Å; T189-W203 PolarHBondContact OG1-NE1 3Å; T189-W203 VanDerWaalsContact OG1-NE1 3.15Å; R201-W203 VanDerWaalsContact CD-CZ2 3.4Å; R201-W203 HydrophobicContact CG-CZ2 4.47Å; W203-L205 HydrophobicContact CE3-CD2 3.94Å; W203-L205 HydrophobicContact CZ3-CD2 4.49Å; W203-W243 HydrophobicContact CD2-CB 3.91Å; W203-W243 HydrophobicContact CD2-CG 4.39Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.81Å; W203-W243 HydrophobicContact CE3-CG 4.12Å; W203-W243 HydrophobicContact CG-CB 4.32Å; W203-W243 AromaticContact CH2-CD1 3.62Å; W203-W243 HydrophobicContact CH2-CG 4.25Å; W203-W243 HydrophobicContact CZ2-CG 4.5Å; W203-W243 HydrophobicContact CZ3-CB 4.28Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.06Å
204A98.4Very high96.5Very high0 Ų043.2 Ų43.20%023%0.227CC..EExtended strand (participates in β ladder)trans-125122.516400000107.9P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.85Å; T186-A204 HydrophobicContact CG2-CB 4.47Å; A204-F207 HydrophobicContact CB-CD1 4.09Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.05Å; A204-I212 HydrophobicContact CB-CD1 3.71Å; A204-L214 HydrophobicContact CB-CD1 4.08Å; A204-L214 HydrophobicContact CB-CD2 4.23Å; A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.29Å; A204-K242 PolarHBondContact N-O 3.1Å; A204-K242 PolarHBondContact O-N 3.42Å; A204-K242 VanDerWaalsContact O-O 3.07Å
205L98.3Very high96.8Very high55 Ų5542.6 Ų42.629%0.28822%0.22SC..EExtended strand (participates in β ladder)trans-129.9149.8-175.3-58.7179.3000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 2.84Å; K185-L205 PolarHBondContact O-N 2.92Å; W203-L205 HydrophobicContact CE3-CD2 3.94Å; W203-L205 HydrophobicContact CZ3-CD2 4.49Å; L205-F207 VanDerWaalsContact C-N 3.35Å; L205-F207 PolarHBondContact O-N 3.08Å; L205-Q241 HydrophobicContact CD2-CB 3.53Å
206G97.7Very high97.2Very high25 Ų2535.4 Ų35.426%0.25818%0.182SC..EExtended strand (participates in β ladder)trans68.730.9167.500000114.1F240G206-F240 PolarHBondContact N-O 3.22Å
207F98.1Very high97.4Very high0 Ų030.5 Ų30.50%016%0.159CC..EExtended strand (participates in β ladder)trans-102.5155.6-179.458.9-90.4000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.35Å; D182-F207 WeakPolarHBondContact O-CB 3.39Å; P184-F207 HydrophobicContact CB-CB 3.88Å; P184-F207 HydrophobicContact CB-CD1 3.92Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.09Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.05Å; L205-F207 VanDerWaalsContact C-N 3.35Å; L205-F207 PolarHBondContact O-N 3.08Å; F207-P209 WeakPolarHBondContact CD2-O 3.42Å; F207-I212 HydrophobicContact CD1-CD1 3.91Å; F207-I212 HydrophobicContact CD2-CB 4.3Å; F207-I212 HydrophobicContact CD2-CD1 4.03Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.45Å; F207-I212 HydrophobicContact CE2-CB 3.77Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 4.03Å; F207-I212 HydrophobicContact CZ-CB 4.15Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.92Å; F207-T239 WeakPolarHBondContact O-CA 3.47Å; F207-F240 VanDerWaalsContact CD1-O 3.31Å; F207-F240 WeakPolarHBondContact CD1-O 3.44Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.29Å; F207-F240 WeakPolarHBondContact CE1-O 3.34Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.65Å; F207-F240 PolarHBondContact N-O 2.83Å; F207-F240 PolarHBondContact O-N 2.86Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; F207-H262 AromaticContact CD2-CD2 3.86Å; F207-H262 AromaticContact CD2-NE2 3.7Å
208Y97.2Very high97.5Very high3 Ų329.3 Ų29.31%0.01215%0.151CC..BIsolated β-bridgetrans-151.4135173.2179.8-86.1000109.3D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 4.33Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.33Å; T30-Y208 PolarHBondContact OG1-OH 2.92Å; R180-Y208 HydrophobicContact CG-CD1 3.9Å; R180-Y208 HydrophobicContact CG-CE1 4.32Å; R180-Y208 WeakPolarHBondContact O-CD1 3.48Å; T181-Y208 WeakPolarHBondContact CA-O 3.34Å; T181-Y208 WeakPolarHBondContact CG2-O 3.49Å; D182-Y208 PolarHBondContact N-O 2.8Å; D182-Y208 PolarHBondContact O-N 3.44Å; D182-Y208 VanDerWaalsContact O-N 3.08Å; Y208-G238 WeakPolarHBondContact CD2-O 3.3Å; Y208-F240 HydrophobicContact CD2-CD2 4.39Å; Y208-F240 AromaticContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CE2-CE2 4.38Å; Y208-H262 PolarHBondContact O-CE1 3Å; Y208-H262 VanDerWaalsContact O-CE1 3.23Å
209P96.4Very high97.4Very high20 Ų2034 Ų3413%0.1318%0.176CC..SBendcis-74.1179.64.232-37.4000113.3D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.36Å; F207-P209 WeakPolarHBondContact CD2-O 3.42Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.84Å; P209-H262 PolarHBondContact O-NE2 2.72Å
210A97.3Very high97.2Very high14 Ų1435.3 Ų35.312%0.11619%0.194CC..SBendtrans-69.6-25.3-175.600000113.8D29 I212 T232 F240D29-A210 HydrophobicContact CB-CB 4.28Å; D29-A210 VanDerWaalsContact OD2-CB 3.31Å; D29-A210 WeakPolarHBondContact OD2-CB 3.35Å; D29-A210 PolarHBondContact OD2-N 2.97Å; A210-I212 PolarHBondContact O-N 2.94Å; A210-I212 VanDerWaalsContact O-N 3.17Å; A210-T232 HydrophobicContact CB-CG2 4.26Å; A210-T232 WeakPolarHBondContact O-CG2 3.35Å; A210-F240 HydrophobicContact CB-CD1 3.7Å; A210-F240 HydrophobicContact CB-CD2 3.7Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.73Å; A210-F240 HydrophobicContact CB-CZ 3.71Å
211E97.3Very high97.1Very high148 Ų14842.2 Ų42.269%0.69223%0.226SC*.  trans-63.6115.8179.4-171.860.1-14700110.3P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.84Å; E211-H262 PolarHBondContact O-CD2 2.9Å
212I98Very high97Very high11 Ų1144.3 Ų44.36%0.05624%0.241CC..  trans-152143.2-179.1-164.5171000109.4P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.01Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.71Å; F207-I212 HydrophobicContact CD1-CD1 3.91Å; F207-I212 HydrophobicContact CD2-CB 4.3Å; F207-I212 HydrophobicContact CD2-CD1 4.03Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.45Å; F207-I212 HydrophobicContact CE2-CB 3.77Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 4.03Å; F207-I212 HydrophobicContact CZ-CB 4.15Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; A210-I212 PolarHBondContact O-N 2.94Å; A210-I212 VanDerWaalsContact O-N 3.17Å; I212-L214 HydrophobicContact CD1-CD1 3.67Å; I212-L214 HydrophobicContact CG1-CD1 3.66Å; I212-L214 HydrophobicContact CG2-CD1 4.16Å; I212-K242 HydrophobicContact CG2-CB 4.26Å; I212-K242 HydrophobicContact CG2-CD 3.59Å; I212-V260 HydrophobicContact CD1-CG1 4Å; I212-V260 HydrophobicContact CG1-CG1 4.33Å; I212-Q261 VanDerWaalsContact CG1-O 3.31Å; I212-Q261 WeakPolarHBondContact CG1-O 3.2Å; I212-H262 HydrophobicContact CD1-CB 4.32Å; I212-H262 HydrophobicContact CG1-CB 4.08Å
213T98Very high96.9Very high59 Ų5945.4 Ų45.436%0.36225%0.246SC..EExtended strand (participates in β ladder)trans-115.1124.3173.8-60.90000110.1T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4Å; T213-V260 WeakPolarHBondContact O-CA 3.33Å; T213-Q261 PolarHBondContact N-O 2.83Å; T213-Q261 PolarHBondContact O-N 2.82Å
214L97.9Very high96.4Very high6 Ų648.2 Ų48.23%0.03127%0.269CS..EExtended strand (participates in β ladder)trans-117.4121.9172.1-86.761.8000108.2A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.08Å; A204-L214 HydrophobicContact CB-CD2 4.23Å; I212-L214 HydrophobicContact CD1-CD1 3.67Å; I212-L214 HydrophobicContact CG1-CD1 3.66Å; I212-L214 HydrophobicContact CG2-CD1 4.16Å; L214-L229 HydrophobicContact CB-CD1 4.15Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.4Å; L214-K242 HydrophobicContact CD2-CG 4.42Å; L214-A244 HydrophobicContact CB-CB 4.04Å; L214-A244 HydrophobicContact CD2-CB 4.25Å; L214-H259 WeakPolarHBondContact CA-O 3.35Å; L214-V260 HydrophobicContact CD1-CG1 4.07Å; L214-V260 HydrophobicContact CG-CG2 4.32Å
215T97.3Very high96Very high40 Ų4057.3 Ų57.325%0.24531%0.311CS..EExtended strand (participates in β ladder)trans-130.4146.9176.155.30000111.5T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.4Å; T215-H259 PolarHBondContact N-O 2.96Å; T215-H259 PolarHBondContact O-N 2.84Å
216W97.7Very high95.4Very high3 Ų360 Ų601%0.01133%0.326CS..EExtended strand (participates in β ladder)trans-102.6136.7170.8-82.9105.6000110.1M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.5Å; M188-W216 VanDerWaalsContact CE-CH2 3.5Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.27Å; M188-W216 HydrophobicContact SD-CH2 4.26Å; L200-W216 HydrophobicContact CB-CH2 3.66Å; L200-W216 HydrophobicContact CB-CZ2 3.91Å; L200-W216 HydrophobicContact CD1-CH2 4.14Å; L200-W216 HydrophobicContact CD1-CZ3 4.35Å; C202-W216 HydrophobicContact CB-CZ2 3.7Å; W216-Q223 HydrophobicContact CB-CB 4.19Å; W216-Q223 PolarHBondContact O-N 3.39Å; W216-A244 VanDerWaalsContact NE1-C 3.33Å; W216-A244 PolarHBondContact NE1-O 3.38Å; W216-V246 HydrophobicContact CD2-CB 4.4Å; W216-V246 HydrophobicContact CD2-CG1 3.6Å; W216-V246 HydrophobicContact CE3-CG1 3.91Å; W216-V246 HydrophobicContact CG-CB 4.2Å; W216-V246 HydrophobicContact CG-CG1 3.9Å; W216-V246 HydrophobicContact CH2-CG1 4.37Å; W216-V246 HydrophobicContact CZ2-CG1 4.13Å; W216-V246 HydrophobicContact CZ3-CG1 4.3Å; W216-T257 WeakPolarHBondContact CA-O 3.44Å; W216-T257 VanDerWaalsContact CE3-C 3.45Å; W216-T257 VanDerWaalsContact CE3-O 3.29Å; W216-C258 HydrophobicContact CD2-CB 4.21Å; W216-C258 HydrophobicContact CE3-CB 4.14Å; W216-C258 HydrophobicContact CH2-CB 4.05Å; W216-C258 HydrophobicContact CZ2-CB 4.1Å; W216-C258 HydrophobicContact CZ3-CB 4.05Å
217Q97.5Very high95.3Very high41 Ų4159.9 Ų59.919%0.19232%0.32CS..EExtended strand (participates in β ladder)trans-123.8145.4171.9-69.7-174.6-7.200110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 VanDerWaalsContact CA-O 3.23Å; Q217-E221 WeakPolarHBondContact CA-O 3.46Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.31Å; Q217-D222 PolarHBondContact NE2-OD1 3.19Å; Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.26Å; Q217-Y256 WeakPolarHBondContact O-CA 3.49Å; Q217-T257 PolarHBondContact N-O 2.71Å; Q217-T257 PolarHBondContact O-N 2.93Å; Q217-H259 PolarHBondContact OE1-NE2 3.08Å
218R96.7Very high95.2Very high67 Ų6765.3 Ų65.325%0.25335%0.346SS..EExtended strand (participates in β ladder)trans-117.2117.8168.4-176.4-172.9-176.1178.5-0.1108G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.18Å; R218-E221 PolarHBondContact N-O 3.12Å; R218-E221 PolarHBondContact O-N 3.05Å; R218-Q223 HydrophobicContact CB-CG 3.94Å; R218-E252 IonicContact CZ-OE2 3.1Å; R218-E252 IonicContact NE-OE2 2.71Å; R218-E252 IonicContact NH2-OE1 3.7Å; R218-E252 IonicContact NH2-OE2 3.17Å; R218-E252 PolarHBondContact NH2-OE2 2.81Å; R218-R255 WeakPolarHBondContact CA-O 3.34Å; R218-R255 HydrophobicContact CG-CB 4.34Å; R218-Y256 HydrophobicContact CB-CD1 4.12Å; R218-Y256 HydrophobicContact CB-CE1 3.93Å; R218-Y256 HydrophobicContact CG-CD1 4.48Å; R218-Y256 HydrophobicContact CG-CD2 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.12Å; R218-Y256 HydrophobicContact CG-CE2 4.08Å
219D94.5Very high95.2Very high100 Ų10069.4 Ų69.454%0.53537%0.367SS..THydrogen-bonded Turntrans50.428.9-175.1-53.7-50.4000114.3R255D219-R255 PolarHBondContact N-O 2.81Å; D219-R255 IonicContact OD1-NE 3.43Å; D219-R255 PolarHBondContact OD1-NE 2.89Å; D219-R255 IonicContact OD2-CZ 3.24Å; D219-R255 IonicContact OD2-NE 2.79Å; D219-R255 PolarHBondContact OD2-NE 3.24Å; D219-R255 IonicContact OD2-NH2 2.62Å; D219-R255 PolarHBondContact OD2-NH2 3.16Å
220G91.4Very high95.2Very high49 Ų4970 Ų7051%0.50537%0.37SS..THydrogen-bonded Turntrans92.3-2.1-177.800000115.5R218R218-G220 PolarHBondContact O-N 3.18Å
221E95.5Very high95.2Very high145 Ų14577.5 Ų77.568%0.67840%0.403SS*.EExtended strand (participates in β ladder)trans-97.7128.4176.6-63.4-173.7171.700111.9Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 VanDerWaalsContact CA-O 3.23Å; Q217-E221 WeakPolarHBondContact CA-O 3.46Å; R218-E221 PolarHBondContact N-O 3.12Å; R218-E221 PolarHBondContact O-N 3.05Å; E221-Q223 PolarHBondContact O-NE2 2.85Å
222D95.4Very high95.2Very high95 Ų9572.6 Ų72.651%0.50838%0.383SS..EExtended strand (participates in β ladder)trans-62.2134.3-179-70.5-23.2000112.5Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.31Å; Q217-D222 PolarHBondContact NE2-OD1 3.19Å
223Q95Very high95.2Very high24 Ų2476.6 Ų76.611%0.11240%0.398CS..  trans-105.838.1-177.1-57.8-61-68.700112.3W216 R218 E221 Q225 D226 T227 Y256W216-Q223 HydrophobicContact CB-CB 4.19Å; W216-Q223 PolarHBondContact O-N 3.39Å; R218-Q223 HydrophobicContact CB-CG 3.94Å; E221-Q223 PolarHBondContact O-NE2 2.85Å; Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.88Å; Q223-D226 PolarHBondContact O-N 3.21Å; Q223-T227 WeakPolarHBondContact O-CB 3.3Å; Q223-T227 PolarHBondContact O-N 3.4Å; Q223-T227 VanDerWaalsContact O-N 3.13Å; Q223-T227 PolarHBondContact O-OG1 2.83Å; Q223-Y256 HydrophobicContact CG-CE1 4.38Å
224T89Confident95.1Very high108 Ų10878.2 Ų78.266%0.66341%0.41SS*.THydrogen-bonded Turntrans-58.9-36.1-168.5-46.50000114.1
225Q89.3Confident95.1Very high191 Ų19180.3 Ų80.389%0.89343%0.427SS*.THydrogen-bonded Turntrans-75.4-32.4-178.4-66.9-174.26.700113Q223 T227Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.88Å; Q225-T227 VanDerWaalsContact C-N 3.33Å
226D86.9Confident94.9Very high110 Ų11082 Ų8259%0.58845%0.453SS*.THydrogen-bonded Turntrans-93.11.7-177.7-56.7-50.7000112.5Q223Q223-D226 PolarHBondContact O-N 3.21Å
227T94.5Very high94.6Very high24 Ų2487.2 Ų87.215%0.14748%0.481CS..EExtended strand (participates in β ladder)trans-95.2120.3-180-64.30000111Q223 Q225 L229 A244 A245Q223-T227 WeakPolarHBondContact O-CB 3.3Å; Q223-T227 PolarHBondContact O-N 3.4Å; Q223-T227 VanDerWaalsContact O-N 3.13Å; Q223-T227 PolarHBondContact O-OG1 2.83Å; Q225-T227 VanDerWaalsContact C-N 3.33Å; T227-L229 HydrophobicContact CG2-CB 4.33Å; T227-L229 PolarHBondContact O-N 2.84Å; T227-A244 HydrophobicContact CG2-CB 4Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 VanDerWaalsContact CA-O 3.32Å; T227-A245 WeakPolarHBondContact CA-O 3.44Å
228E96.3Very high94.3Very high114 Ų11487.2 Ų87.253%0.53349%0.492SS..EExtended strand (participates in β ladder)trans-76.9106.5162.9-173.1-174.1-171.200109.1W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.22Å; E228-W243 HydrophobicContact CG-CH2 3.88Å; E228-W243 HydrophobicContact CG-CZ3 3.84Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.48Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.23Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; E228-A245 HydrophobicContact CB-CB 4.4Å; E228-A245 PolarHBondContact N-O 3.48Å; E228-A245 PolarHBondContact O-N 3.47Å
229L96.8Very high94.3Very high89 Ų8984.8 Ų84.847%0.46649%0.485SS..EExtended strand (participates in β ladder)trans-112.1118.5178.8-174.568000110.1L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.15Å; T227-L229 HydrophobicContact CG2-CB 4.33Å; T227-L229 PolarHBondContact O-N 2.84Å; L229-K242 HydrophobicContact CD1-CD 4.49Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
230V96.9Very high94.5Very high32 Ų3281.2 Ų81.219%0.19447%0.465CS..PPolyproline II helixtrans-82.7153174.8-64.50000112.1K242 W243V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 VanDerWaalsContact O-CE 3.31Å; V230-K242 WeakPolarHBondContact O-CE 3.43Å; V230-K242 WeakPolarHBondContact O-CG 3.22Å; V230-K242 PolarHBondContact O-NZ 3.32Å; V230-W243 HydrophobicContact CB-CD2 4.5Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.3Å; V230-W243 HydrophobicContact CG1-CH2 3.59Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.12Å; V230-W243 HydrophobicContact CG2-CD2 3.76Å; V230-W243 HydrophobicContact CG2-CE3 4.5Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.41Å; V230-W243 WeakPolarHBondContact CG2-O 3.15Å; V230-W243 PolarHBondContact N-O 3.19Å
231E96.9Very high94.8Very high171 Ų17181.1 Ų81.180%0.79945%0.451SS*.PPolyproline II helixtrans-57.5148.9167.8-67.3-175172.900111.3R233E231-R233 PolarHBondContact O-N 3.15Å
232T97.9Very high95Very high46 Ų4675.2 Ų75.228%0.28242%0.423SS..PPolyproline II helixtrans-68.2129.5173.7-56.60000108.4F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.92Å; A210-T232 HydrophobicContact CB-CG2 4.26Å; A210-T232 WeakPolarHBondContact O-CG2 3.35Å; T232-F240 HydrophobicContact CG2-CB 3.83Å; T232-F240 HydrophobicContact CG2-CD1 3.95Å; T232-F240 HydrophobicContact CG2-CG 4.16Å; T232-K242 WeakPolarHBondContact OG1-CD 3.16Å; T232-K242 PolarHBondContact OG1-NZ 3.43Å
233R97.1Very high95.1Very high94 Ų9471.9 Ų71.936%0.35540%0.403SS..EExtended strand (participates in β ladder)trans-127.2145.7-174.767.8-169-177.9-158.60.2111.6E231 F240 Q241E231-R233 PolarHBondContact O-N 3.15Å; R233-F240 WeakPolarHBondContact O-CA 3.47Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 3.49Å; R233-Q241 WeakPolarHBondContact O-CG 3.44Å; R233-Q241 PolarHBondContact O-N 3.42Å
234P97.1Very high95.3Very high94 Ų9470.7 Ų70.761%0.6140%0.398SS*.EExtended strand (participates in β ladder)trans-68.6145.3178.428.6-34.6000111.2F240P234-F240 HydrophobicContact CB-CE1 4.28Å
235A96.4Very high95.7Very high49 Ų4965.7 Ų65.741%0.40537%0.367SS..  trans-89-17.3173.500000113T239A235-T239 WeakPolarHBondContact CB-O 3.46Å; A235-T239 PolarHBondContact N-O 3.45Å
236G93.1Very high96.1Very high76 Ų7656.7 Ų56.778%0.78433%0.325SS*.SBendtrans96.9-9.1178.700000115
237D92.5Very high96.5Very high113 Ų11354.8 Ų54.860%0.60432%0.317SS*.SBendtrans-103.512.8176.361.6-0000113T239D237-T239 WeakPolarHBondContact OD1-CB 3.39Å; D237-T239 PolarHBondContact OD1-N 2.95Å; D237-T239 PolarHBondContact OD1-OG1 3.04Å
238G91.6Very high96.6Very high41 Ų4153.7 Ų53.742%0.42331%0.311SS..SBendtrans86.43.6-17400000114.4Y208Y208-G238 WeakPolarHBondContact CD2-O 3.3Å
239T96.9Very high96.6Very high16 Ų1650.3 Ų50.310%0.09830%0.299CS..  trans-107.2173.517273.80000112.2F207 A235 D237F207-T239 WeakPolarHBondContact O-CA 3.47Å; A235-T239 WeakPolarHBondContact CB-O 3.46Å; A235-T239 PolarHBondContact N-O 3.45Å; D237-T239 WeakPolarHBondContact OD1-CB 3.39Å; D237-T239 PolarHBondContact OD1-N 2.95Å; D237-T239 PolarHBondContact OD1-OG1 3.04Å
240F98.2Very high96.3Very high25 Ų2548.7 Ų48.711%0.1130%0.295CS..EExtended strand (participates in β ladder)trans-121.1162.4-178-63.6-86000112.4D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.83Å; D29-F240 HydrophobicContact CB-CZ 3.64Å; G206-F240 PolarHBondContact N-O 3.22Å; F207-F240 VanDerWaalsContact CD1-O 3.31Å; F207-F240 WeakPolarHBondContact CD1-O 3.44Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.29Å; F207-F240 WeakPolarHBondContact CE1-O 3.34Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.65Å; F207-F240 PolarHBondContact N-O 2.83Å; F207-F240 PolarHBondContact O-N 2.86Å; Y208-F240 HydrophobicContact CD2-CD2 4.39Å; Y208-F240 AromaticContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CD2-CE2 3.93Å; Y208-F240 HydrophobicContact CE2-CE2 4.38Å; A210-F240 HydrophobicContact CB-CD1 3.7Å; A210-F240 HydrophobicContact CB-CD2 3.7Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.73Å; A210-F240 HydrophobicContact CB-CZ 3.71Å; T232-F240 HydrophobicContact CG2-CB 3.83Å; T232-F240 HydrophobicContact CG2-CD1 3.95Å; T232-F240 HydrophobicContact CG2-CG 4.16Å; R233-F240 WeakPolarHBondContact O-CA 3.47Å; P234-F240 HydrophobicContact CB-CE1 4.28Å
241Q98.3Very high96Very high47 Ų4750.3 Ų50.322%0.2232%0.318CS..EExtended strand (participates in β ladder)trans-140.7147174.347.2169.1-27.500110.2A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.29Å; L205-Q241 HydrophobicContact CD2-CB 3.53Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 3.49Å; R233-Q241 WeakPolarHBondContact O-CG 3.44Å; R233-Q241 PolarHBondContact O-N 3.42Å
242K98.6Very high95.9Very high21 Ų2144.7 Ų44.79%0.09129%0.292CS..EExtended strand (participates in β ladder)trans-151.8154.3176.7-162.5-176.4-172.2700109A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.1Å; A204-K242 PolarHBondContact O-N 3.42Å; A204-K242 VanDerWaalsContact O-O 3.07Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; I212-K242 HydrophobicContact CG2-CB 4.26Å; I212-K242 HydrophobicContact CG2-CD 3.59Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.4Å; L214-K242 HydrophobicContact CD2-CG 4.42Å; L229-K242 HydrophobicContact CD1-CD 4.49Å; V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 VanDerWaalsContact O-CE 3.31Å; V230-K242 WeakPolarHBondContact O-CE 3.43Å; V230-K242 WeakPolarHBondContact O-CG 3.22Å; V230-K242 PolarHBondContact O-NZ 3.32Å; T232-K242 WeakPolarHBondContact OG1-CD 3.16Å; T232-K242 PolarHBondContact OG1-NZ 3.43Å
243W98.2Very high95.7Very high24 Ų2443.3 Ų43.39%0.09128%0.282CS..EExtended strand (participates in β ladder)trans-143.5157.2168.959.3-98.2000111.3R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 4.04Å; R201-W243 HydrophobicContact CG-CD2 4.12Å; R201-W243 HydrophobicContact CG-CE3 3.86Å; R201-W243 HydrophobicContact CG-CG 4.25Å; C202-W243 CarbonylContact O-C 3.57Å; C202-W243 WeakPolarHBondContact O-CA 3.47Å; C202-W243 VanDerWaalsContact O-CB 3.22Å; C202-W243 WeakPolarHBondContact O-CB 3.37Å; W203-W243 HydrophobicContact CD2-CB 3.91Å; W203-W243 HydrophobicContact CD2-CG 4.39Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.81Å; W203-W243 HydrophobicContact CE3-CG 4.12Å; W203-W243 HydrophobicContact CG-CB 4.32Å; W203-W243 AromaticContact CH2-CD1 3.62Å; W203-W243 HydrophobicContact CH2-CG 4.25Å; W203-W243 HydrophobicContact CZ2-CG 4.5Å; W203-W243 HydrophobicContact CZ3-CB 4.28Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.06Å; E228-W243 HydrophobicContact CB-CZ3 4.22Å; E228-W243 HydrophobicContact CG-CH2 3.88Å; E228-W243 HydrophobicContact CG-CZ3 3.84Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.48Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.23Å; V230-W243 HydrophobicContact CB-CD2 4.5Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.3Å; V230-W243 HydrophobicContact CG1-CH2 3.59Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.12Å; V230-W243 HydrophobicContact CG2-CD2 3.76Å; V230-W243 HydrophobicContact CG2-CE3 4.5Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.41Å; V230-W243 WeakPolarHBondContact CG2-O 3.15Å; V230-W243 PolarHBondContact N-O 3.19Å; W243-A245 HydrophobicContact CE3-CB 3.94Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
244A98.1Very high95.5Very high0 Ų043.1 Ų43.10%029%0.285CS..EExtended strand (participates in β ladder)trans-129.8132.7173.700000108.5R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.41Å; C202-A244 PolarHBondContact N-O 2.93Å; C202-A244 PolarHBondContact O-N 2.91Å; L214-A244 HydrophobicContact CB-CB 4.04Å; L214-A244 HydrophobicContact CD2-CB 4.25Å; W216-A244 VanDerWaalsContact NE1-C 3.33Å; W216-A244 PolarHBondContact NE1-O 3.38Å; T227-A244 HydrophobicContact CG2-CB 4Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
245A97.6Very high95.4Very high2 Ų243.4 Ų43.42%0.01727%0.274CS..EExtended strand (participates in β ladder)trans-125147179.400000111.9T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.85Å; L200-A245 CarbonylContact O-C 3.58Å; L200-A245 WeakPolarHBondContact O-CA 3.42Å; R201-A245 HydrophobicContact CB-CB 3.94Å; R201-A245 HydrophobicContact CG-CB 4.09Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 VanDerWaalsContact CA-O 3.32Å; T227-A245 WeakPolarHBondContact CA-O 3.44Å; E228-A245 HydrophobicContact CB-CB 4.4Å; E228-A245 PolarHBondContact N-O 3.48Å; E228-A245 PolarHBondContact O-N 3.47Å; W243-A245 HydrophobicContact CE3-CB 3.94Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
246V97.5Very high95.4Very high3 Ų341.4 Ų41.42%0.01826%0.256CS..EExtended strand (participates in β ladder)trans-136.8142.9176630000108.9T199 L200 W216 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.43Å; L200-V246 HydrophobicContact CB-CG1 4.3Å; L200-V246 PolarHBondContact N-O 2.91Å; L200-V246 PolarHBondContact O-N 3.35Å; W216-V246 HydrophobicContact CD2-CB 4.4Å; W216-V246 HydrophobicContact CD2-CG1 3.6Å; W216-V246 HydrophobicContact CE3-CG1 3.91Å; W216-V246 HydrophobicContact CG-CB 4.2Å; W216-V246 HydrophobicContact CG-CG1 3.9Å; W216-V246 HydrophobicContact CH2-CG1 4.37Å; W216-V246 HydrophobicContact CZ2-CG1 4.13Å; W216-V246 HydrophobicContact CZ3-CG1 4.3Å; V246-V248 HydrophobicContact CG1-CG1 3.78Å; V246-V248 HydrophobicContact CG2-CG1 4.44Å; V246-Y256 HydrophobicContact CG1-CD1 4.03Å; V246-Y256 HydrophobicContact CG1-CE1 4.45Å; V246-Y256 HydrophobicContact CG2-CD1 4.41Å; V246-Y256 HydrophobicContact CG2-CE1 4.06Å
247V97.1Very high95.6Very high69 Ų6938.2 Ų38.242%0.41822%0.221SC..EExtended strand (participates in β ladder)trans-85.2128.1171.1-179.60000108I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 4.04Å; I193-V247 HydrophobicContact CD1-CG2 4.09Å; E197-V247 HydrophobicContact CB-CG1 4.08Å; E197-V247 HydrophobicContact CG-CG1 4.29Å; A198-V247 WeakPolarHBondContact O-CA 3.21Å
248V96.1Very high95.8Very high1 Ų132.8 Ų32.81%0.00619%0.193CC..EExtended strand (participates in β ladder)trans-126.3144.8-176.4-52.90000110.5E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.21Å; A198-V248 PolarHBondContact N-O 3.39Å; A198-V248 PolarHBondContact O-N 2.81Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.96Å; L200-V248 HydrophobicContact CG-CG1 4.26Å; L200-V248 HydrophobicContact CG-CG2 3.86Å; V246-V248 HydrophobicContact CG1-CG1 3.78Å; V246-V248 HydrophobicContact CG2-CG1 4.44Å; V248-E253 HydrophobicContact CG2-CG 3.89Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.72Å; V248-Y256 HydrophobicContact CG1-CD1 3.68Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.63Å; V248-Y256 HydrophobicContact CG1-CE2 3.57Å; V248-Y256 HydrophobicContact CG1-CG 3.66Å
249P95.8Very high96.1Very high43 Ų4332.4 Ų32.428%0.27918%0.179SC..EExtended strand (participates in β ladder)trans-62.5140.5170.2-20.232.3000111.1H196 G251 E252H196-P249 CarbonylContact O-C 3.52Å; H196-P249 WeakPolarHBondContact O-CA 3.28Å; P249-G251 PolarHBondContact O-N 3.16Å; P249-E252 HydrophobicContact CB-CB 4.28Å; P249-E252 HydrophobicContact CB-CG 4.1Å; P249-E252 WeakPolarHBondContact O-CB 3.4Å; P249-E252 PolarHBondContact O-N 3.14Å
250S91.6Very high96.2Very high55 Ų5531.6 Ų31.639%0.38518%0.175SC..THydrogen-bonded Turntrans-59.4129.1176.6-63.40000111.2H196 E197 E252 E253H196-S250 PolarHBondContact O-N 2.88Å; H196-S250 PolarHBondContact O-OG 2.87Å; E197-S250 PolarHBondContact N-OG 3.5Å; S250-E252 VanDerWaalsContact C-N 3.34Å; S250-E253 WeakPolarHBondContact CA-OE1 3.4Å
251G90Very high96.2Very high66 Ų6635.3 Ų35.368%0.6819%0.192SC*.THydrogen-bonded Turntrans88.9-7.2-176.600000114.7P249 E253P249-G251 PolarHBondContact O-N 3.16Å; G251-E253 WeakPolarHBondContact CA-OE2 3.48Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 3.39Å; G251-E253 PolarHBondContact N-OE2 2.99Å
252E94.1Very high96.2Very high53 Ų5333.9 Ų33.925%0.24819%0.186CC..  trans-100.13.6176.3-65.8-158.6-151.300113.7R218 P249 S250 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.1Å; R218-E252 IonicContact NE-OE2 2.71Å; R218-E252 IonicContact NH2-OE1 3.7Å; R218-E252 IonicContact NH2-OE2 3.17Å; R218-E252 PolarHBondContact NH2-OE2 2.81Å; P249-E252 HydrophobicContact CB-CB 4.28Å; P249-E252 HydrophobicContact CB-CG 4.1Å; P249-E252 WeakPolarHBondContact O-CB 3.4Å; P249-E252 PolarHBondContact O-N 3.14Å; S250-E252 VanDerWaalsContact C-N 3.34Å; E252-Q254 PolarHBondContact O-N 2.87Å; E252-R255 WeakPolarHBondContact O-CB 3.31Å; E252-R255 PolarHBondContact O-N 3Å; E252-R255 IonicContact OE1-NH1 2.69Å; E252-R255 IonicContact OE2-CZ 3.53Å; E252-R255 IonicContact OE2-NE 3.76Å; E252-R255 IonicContact OE2-NH1 3.48Å; E252-R255 PolarHBondContact OE2-NH1 2.86Å; E252-Y256 HydrophobicContact CB-CE2 4.4Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å
253E93.6Very high96Very high17 Ų1739.7 Ų39.78%0.07921%0.213CC..G310 helixtrans-57-32.1-171.7-59.482.4-178.400112.8H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 2.83Å; L200-E253 HydrophobicContact CD1-CB 4.03Å; L200-E253 HydrophobicContact CD1-CG 4.37Å; L200-E253 HydrophobicContact CD2-CG 4.39Å; V248-E253 HydrophobicContact CG2-CG 3.89Å; S250-E253 WeakPolarHBondContact CA-OE1 3.4Å; G251-E253 WeakPolarHBondContact CA-OE2 3.48Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 3.39Å; G251-E253 PolarHBondContact N-OE2 2.99Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 3.32Å; E253-Y256 PolarHBondContact O-N 3.42Å; E253-W273 HydrophobicContact CB-CD2 4.11Å; E253-W273 HydrophobicContact CB-CE3 3.24Å; E253-W273 HydrophobicContact CB-CZ3 3.63Å; E253-W273 HydrophobicContact CG-CD2 4.41Å; E253-W273 HydrophobicContact CG-CE3 3.67Å; E253-W273 HydrophobicContact CG-CH2 4.43Å; E253-W273 HydrophobicContact CG-CZ3 3.64Å
254Q93Very high95.9Very high90 Ų9039.5 Ų39.542%0.42122%0.218SC..G310 helixtrans-69.7-19.5179.5-64.7-56.8-46.300114.1E252 W273E252-Q254 PolarHBondContact O-N 2.87Å; Q254-W273 PolarHBondContact NE2-O 3Å
255R95.3Very high95.8Very high100 Ų10040.7 Ų40.738%0.37722%0.224SC..G310 helixtrans-75.6-16.9175.3-63.2174.767.5178.25.5111.9R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.34Å; R218-R255 HydrophobicContact CG-CB 4.34Å; D219-R255 PolarHBondContact N-O 2.81Å; D219-R255 IonicContact OD1-NE 3.43Å; D219-R255 PolarHBondContact OD1-NE 2.89Å; D219-R255 IonicContact OD2-CZ 3.24Å; D219-R255 IonicContact OD2-NE 2.79Å; D219-R255 PolarHBondContact OD2-NE 3.24Å; D219-R255 IonicContact OD2-NH2 2.62Å; D219-R255 PolarHBondContact OD2-NH2 3.16Å; E252-R255 WeakPolarHBondContact O-CB 3.31Å; E252-R255 PolarHBondContact O-N 3Å; E252-R255 IonicContact OE1-NH1 2.69Å; E252-R255 IonicContact OE2-CZ 3.53Å; E252-R255 IonicContact OE2-NE 3.76Å; E252-R255 IonicContact OE2-NH1 3.48Å; E252-R255 PolarHBondContact OE2-NH1 2.86Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 3.32Å
256Y96.3Very high95.8Very high7 Ų746.9 Ų46.93%0.02727%0.265CS..EExtended strand (participates in β ladder)trans-96.7130.9-177.2-68.5-100.7000111.4Q217 R218 Q223 V246 V248 E252 E253Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.26Å; Q217-Y256 WeakPolarHBondContact O-CA 3.49Å; R218-Y256 HydrophobicContact CB-CD1 4.12Å; R218-Y256 HydrophobicContact CB-CE1 3.93Å; R218-Y256 HydrophobicContact CG-CD1 4.48Å; R218-Y256 HydrophobicContact CG-CD2 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.12Å; R218-Y256 HydrophobicContact CG-CE2 4.08Å; Q223-Y256 HydrophobicContact CG-CE1 4.38Å; V246-Y256 HydrophobicContact CG1-CD1 4.03Å; V246-Y256 HydrophobicContact CG1-CE1 4.45Å; V246-Y256 HydrophobicContact CG2-CD1 4.41Å; V246-Y256 HydrophobicContact CG2-CE1 4.06Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.72Å; V248-Y256 HydrophobicContact CG1-CD1 3.68Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.63Å; V248-Y256 HydrophobicContact CG1-CE2 3.57Å; V248-Y256 HydrophobicContact CG1-CG 3.66Å; E252-Y256 HydrophobicContact CB-CE2 4.4Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å; E253-Y256 PolarHBondContact O-N 3.42Å
257T97.2Very high95.7Very high9 Ų954.6 Ų54.66%0.05530%0.298CS..EExtended strand (participates in β ladder)trans-123.6134.9175.146.60000110.7W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.44Å; W216-T257 VanDerWaalsContact CE3-C 3.45Å; W216-T257 VanDerWaalsContact CE3-O 3.29Å; Q217-T257 PolarHBondContact N-O 2.71Å; Q217-T257 PolarHBondContact O-N 2.93Å; T257-H259 PolarHBondContact OG1-NE2 3.35Å; T257-T270 HydrophobicContact CG2-CG2 3.87Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.32Å; T257-L271 WeakPolarHBondContact CA-O 3.44Å; T257-R272 HydrophobicContact CG2-CG 3.48Å; T257-R272 VanDerWaalsContact CG2-CG 3.48Å
258C97.8Very high95.7Very high0 Ų055.2 Ų55.20%030%0.304CS..EExtended strand (participates in β ladder)trans-95.2126.5168.4174.60000109.6C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.51Å; C202-C258 WeakPolarHBondContact CB-SG 3.24Å; C202-C258 WeakPolarHBondContact SG-CB 3.15Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.09Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.4Å; W216-C258 HydrophobicContact CD2-CB 4.21Å; W216-C258 HydrophobicContact CE3-CB 4.14Å; W216-C258 HydrophobicContact CH2-CB 4.05Å; W216-C258 HydrophobicContact CZ2-CB 4.1Å; W216-C258 HydrophobicContact CZ3-CB 4.05Å; C258-T270 CarbonylContact O-C 3.6Å; C258-T270 WeakPolarHBondContact O-CA 3.42Å; C258-L271 HydrophobicContact CB-CB 4.26Å; C258-L271 PolarHBondContact N-O 3.16Å; C258-L271 PolarHBondContact O-N 3.01Å
259H97.7Very high95.7Very high32 Ų3258.1 Ų58.115%0.14832%0.318CS..EExtended strand (participates in β ladder)trans-105.7130.1176.8-64-105.2000109.7L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.35Å; T215-H259 PolarHBondContact N-O 2.96Å; T215-H259 PolarHBondContact O-N 2.84Å; Q217-H259 PolarHBondContact OE1-NE2 3.08Å; T257-H259 PolarHBondContact OG1-NE2 3.35Å; H259-L269 WeakPolarHBondContact CA-O 3.14Å; H259-T270 PolarHBondContact CE1-OG1 3.07Å; H259-T270 PolarHBondContact ND1-OG1 3.32Å
260V98.2Very high95.8Very high0 Ų059.9 Ų59.90%033%0.329CS..EExtended strand (participates in β ladder)trans-122.5120.2-178.6-174.40000109.1P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.91Å; T186-V260 HydrophobicContact CG2-CB 4.46Å; T186-V260 HydrophobicContact CG2-CG1 4.23Å; T186-V260 HydrophobicContact CG2-CG2 4.06Å; I212-V260 HydrophobicContact CD1-CG1 4Å; I212-V260 HydrophobicContact CG1-CG1 4.33Å; T213-V260 WeakPolarHBondContact O-CA 3.33Å; L214-V260 HydrophobicContact CD1-CG1 4.07Å; L214-V260 HydrophobicContact CG-CG2 4.32Å; V260-L265 HydrophobicContact CG1-CD1 4.21Å; V260-P268 WeakPolarHBondContact O-CA 3.5Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.35Å; V260-L269 PolarHBondContact O-N 3.46Å; V260-L271 HydrophobicContact CG2-CD1 4Å
261Q98.3Very high95.9Very high103 Ų10359 Ų5948%0.48132%0.32SS..EExtended strand (participates in β ladder)trans-115.9127.6174-52.8-177.620.600109.3I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.31Å; I212-Q261 WeakPolarHBondContact CG1-O 3.2Å; T213-Q261 PolarHBondContact N-O 2.83Å; T213-Q261 PolarHBondContact O-N 2.82Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.19Å
262H98Very high96.1Very high16 Ų1663.3 Ų63.37%0.07432%0.315CS..  trans-154146.6-179.9-173.8-98.6000108.8D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.87Å; D182-H262 VanDerWaalsContact O-CE1 3.27Å; P184-H262 HydrophobicContact CG-CB 4.05Å; F207-H262 AromaticContact CD2-CD2 3.86Å; F207-H262 AromaticContact CD2-NE2 3.7Å; Y208-H262 PolarHBondContact O-CE1 3Å; Y208-H262 VanDerWaalsContact O-CE1 3.23Å; P209-H262 PolarHBondContact O-NE2 2.72Å; E211-H262 PolarHBondContact O-CD2 2.9Å; I212-H262 HydrophobicContact CD1-CB 4.32Å; I212-H262 HydrophobicContact CG1-CB 4.08Å; H262-G264 PolarHBondContact ND1-N 2.64Å; H262-G264 PolarHBondContact O-N 3.48Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.18Å; H262-L265 WeakPolarHBondContact O-CB 3.33Å; H262-L265 PolarHBondContact O-N 3Å
263E95.4Very high95.9Very high144 Ų14462.8 Ų62.867%0.67331%0.311SS*.THydrogen-bonded Turntrans-59.3-30.7-179.3-174.7176.8175.700112.8T181 L265T181-E263 HydrophobicContact CG2-CB 3.96Å; T181-E263 HydrophobicContact CG2-CG 4.04Å; E263-L265 PolarHBondContact O-N 3.44Å
264G95Very high95.2Very high19 Ų1969.3 Ų69.320%0.19634%0.342CS..THydrogen-bonded Turntrans-74.2-10.3179.500000113.8H262H262-G264 PolarHBondContact ND1-N 2.64Å; H262-G264 PolarHBondContact O-N 3.48Å
265L97.2Very high93.8Very high25 Ų2571 Ų7113%0.13135%0.353CS..  trans-93.8127.2178.5-65.2170.5000110.3P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.46Å; P184-L265 HydrophobicContact CG-CD1 3.87Å; P184-L265 HydrophobicContact CG-CD2 4.43Å; P184-L265 HydrophobicContact CG-CG 4.21Å; V260-L265 HydrophobicContact CG1-CD1 4.21Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.18Å; H262-L265 WeakPolarHBondContact O-CB 3.33Å; H262-L265 PolarHBondContact O-N 3Å; E263-L265 PolarHBondContact O-N 3.44Å; L265-K267 WeakPolarHBondContact CB-O 3.4Å; L265-K267 PolarHBondContact O-N 3.39Å; L265-L269 HydrophobicContact CD1-CD1 3.93Å; L265-L269 HydrophobicContact CD1-CG 3.85Å; L265-L269 HydrophobicContact CD2-CD1 3.64Å; L265-L269 HydrophobicContact CD2-CG 3.92Å; L265-L269 HydrophobicContact CG-CD1 4.45Å; L265-L269 HydrophobicContact CG-CG 4.47Å
266P96Very high91.8Very high132 Ų13270.6 Ų70.686%0.85737%0.366SS*.SBendtrans-65.2-25177.327.1-34.7000112.5
267K96.3Very high89.2Confident165 Ų16574.4 Ų74.472%0.71739%0.393SS*.SBendtrans-146.7150173.1-63.2-175.4-177178.80109.1L265 L269L265-K267 WeakPolarHBondContact CB-O 3.4Å; L265-K267 PolarHBondContact O-N 3.39Å; K267-L269 PolarHBondContact O-N 3.25Å
268P96.8Very high86.6Confident83 Ų8382.6 Ų82.654%0.53943%0.431SS..  trans-51137.7171.7-28.336.5000112.1V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.5Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.19Å
269L96.8Very high83.8Confident61 Ų6188.6 Ų88.632%0.31947%0.47SS..EExtended strand (participates in β ladder)trans-88.1144174-65.1176.8000109.9T186 H259 V260 L265 K267T186-L269 HydrophobicContact CG2-CD1 4.27Å; H259-L269 WeakPolarHBondContact CA-O 3.14Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.35Å; V260-L269 PolarHBondContact O-N 3.46Å; L265-L269 HydrophobicContact CD1-CD1 3.93Å; L265-L269 HydrophobicContact CD1-CG 3.85Å; L265-L269 HydrophobicContact CD2-CD1 3.64Å; L265-L269 HydrophobicContact CD2-CG 3.92Å; L265-L269 HydrophobicContact CG-CD1 4.45Å; L265-L269 HydrophobicContact CG-CG 4.47Å; K267-L269 PolarHBondContact O-N 3.25Å
270T96.7Very high81.4Confident81 Ų8192.6 Ų92.650%0.49750%0.497SS..EExtended strand (participates in β ladder)trans-123.7116.5170.4-56.90000107.8T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.87Å; C258-T270 CarbonylContact O-C 3.6Å; C258-T270 WeakPolarHBondContact O-CA 3.42Å; H259-T270 PolarHBondContact CE1-OG1 3.07Å; H259-T270 PolarHBondContact ND1-OG1 3.32Å
271L94.9Very high79.5Confident37 Ų3798.3 Ų98.319%0.19453%0.526CS..EExtended strand (participates in β ladder)trans-106.9136.6-177.6-61.1156000108.5T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.08Å; M188-L271 HydrophobicContact CG-CB 4.39Å; M188-L271 HydrophobicContact SD-CB 3.88Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.32Å; T257-L271 WeakPolarHBondContact CA-O 3.44Å; C258-L271 HydrophobicContact CB-CB 4.26Å; C258-L271 PolarHBondContact N-O 3.16Å; C258-L271 PolarHBondContact O-N 3.01Å; V260-L271 HydrophobicContact CG2-CD1 4Å
272R93Very high77.2Confident155 Ų15598 Ų9859%0.58553%0.533SS*.EExtended strand (participates in β ladder)trans-115.1154.1166.2-73.7-175.9176.3155.5-0.5108.3T257 E274T257-R272 HydrophobicContact CG2-CG 3.48Å; T257-R272 VanDerWaalsContact CG2-CG 3.48Å; R272-E274 PolarHBondContact O-N 3.05Å
273W89.9Confident75.3Confident43 Ų43102.5 Ų102.516%0.16356%0.556CS.*  trans-65110.3169.817854.6000108.4M188 H190 L200 E253 Q254 L275M188-W273 VanDerWaalsContact CE-CA 3.48Å; M188-W273 HydrophobicContact CE-CB 3.51Å; M188-W273 HydrophobicContact CE-CG 4.42Å; M188-W273 VanDerWaalsContact CE-N 3.35Å; M188-W273 PolarHBondContact SD-N 2.81Å; M188-W273 VanDerWaalsContact SD-N 3.44Å; H190-W273 HydrophobicContact CB-CZ2 4.32Å; H190-W273 AromaticContact CG-CZ2 3.95Å; L200-W273 HydrophobicContact CD1-CB 4.42Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CD2 4.41Å; L200-W273 HydrophobicContact CD2-CG 3.93Å; E253-W273 HydrophobicContact CB-CD2 4.11Å; E253-W273 HydrophobicContact CB-CE3 3.24Å; E253-W273 HydrophobicContact CB-CZ3 3.63Å; E253-W273 HydrophobicContact CG-CD2 4.41Å; E253-W273 HydrophobicContact CG-CE3 3.67Å; E253-W273 HydrophobicContact CG-CH2 4.43Å; E253-W273 HydrophobicContact CG-CZ3 3.64Å; Q254-W273 PolarHBondContact NE2-O 3Å; W273-L275 HydrophobicContact CD2-CD1 4.49Å; W273-L275 HydrophobicContact CE3-CD1 3.69Å; W273-L275 HydrophobicContact CE3-CG 4.28Å; W273-L275 HydrophobicContact CH2-CD1 3.7Å; W273-L275 HydrophobicContact CH2-CD2 4.16Å; W273-L275 HydrophobicContact CH2-CG 3.55Å; W273-L275 HydrophobicContact CZ2-CD1 4.41Å; W273-L275 HydrophobicContact CZ2-CG 3.98Å; W273-L275 HydrophobicContact CZ3-CD1 3.28Å; W273-L275 HydrophobicContact CZ3-CG 3.72Å
274E80.1Confident73.4Confident154 Ų154101.3 Ų101.372%0.7256%0.558SS**  trans-80.3126.3167.8-69.6-177.917400107.9R272 S276R272-E274 PolarHBondContact O-N 3.05Å; E274-S276 PolarHBondContact O-N 3.43Å
275L63.5Low71.5Confident124 Ų124102.5 Ų102.565%0.64957%0.571SS**  trans-66.371.8158.9-84.296.2000107.7W273 S277W273-L275 HydrophobicContact CD2-CD1 4.49Å; W273-L275 HydrophobicContact CE3-CD1 3.69Å; W273-L275 HydrophobicContact CE3-CG 4.28Å; W273-L275 HydrophobicContact CH2-CD1 3.7Å; W273-L275 HydrophobicContact CH2-CD2 4.16Å; W273-L275 HydrophobicContact CH2-CG 3.55Å; W273-L275 HydrophobicContact CZ2-CD1 4.41Å; W273-L275 HydrophobicContact CZ2-CG 3.98Å; W273-L275 HydrophobicContact CZ3-CD1 3.28Å; W273-L275 HydrophobicContact CZ3-CG 3.72Å; L275-S277 PolarHBondContact O-N 2.89Å
276S51.9Low70Confident93 Ų93105.9 Ų105.965%0.6559%0.588SS**  trans-71.189.4173.3-179.60000107.9E274E274-S276 PolarHBondContact O-N 3.43Å
277S43.5Very low68.5Low87 Ų87104.3 Ų104.361%0.60857%0.572SS**  trans35.593.2148.1590000115.1L275L275-S277 PolarHBondContact O-N 2.89Å
278Q41.5Very low67.1Low180 Ų18098.8 Ų98.884%0.84156%0.557SS**  trans-45.6139.4140.8-75.7-177.4-16.400107.7T280Q278-T280 PolarHBondContact O-N 3.39Å
279P38.9Very low65.9Low126 Ų12696.2 Ų96.282%0.81855%0.545SS*.  trans-55.7109177.923-31000107.4I281P279-I281 PolarHBondContact O-N 3.05Å
280T47.2Very low65Low117 Ų11798.6 Ų98.672%0.71856%0.558SS**  trans-54.5117.4169.4-34.20000105Q278Q278-T280 PolarHBondContact O-N 3.39Å
281I57.7Low63.9Low119 Ų11999.3 Ų99.361%0.6156%0.562SS**  trans-10.7126.7169.6-60165.3000111.5P279 I283 I286P279-I281 PolarHBondContact O-N 3.05Å; I281-I283 PolarHBondContact O-N 3.1Å; I281-I286 HydrophobicContact CG2-CD1 4.07Å
282P51.9Low62.9Low97 Ų97103.1 Ų103.163%0.6358%0.582SS**  trans-62.2100-171.627.8-34000109.4V284 G285P282-V284 PolarHBondContact O-N 3.22Å; P282-G285 PolarHBondContact O-N 3.23Å
283I57.9Low61.9Low110 Ų110100.8 Ų100.856%0.56458%0.581SS**Hα-helixtrans-56.3-28.6178.7-62.5175.4000109.6I281 G285 I286 I287I281-I283 PolarHBondContact O-N 3.1Å; I283-G285 VanDerWaalsContact C-N 3.33Å; I283-G285 PolarHBondContact O-N 3.15Å; I283-I286 PolarHBondContact O-N 2.92Å; I283-I287 HydrophobicContact CG2-CD1 3.81Å; I283-I287 HydrophobicContact CG2-CG1 4.29Å; I283-I287 WeakPolarHBondContact O-CG1 3.42Å; I283-I287 PolarHBondContact O-N 3.28Å
284V53.9Low61.1Low119 Ų119100.5 Ų100.572%0.72159%0.59SS**Hα-helixtrans-59.3-38.3173.6-176.30000112.7P282 A288P282-V284 PolarHBondContact O-N 3.22Å; V284-A288 VanDerWaalsContact O-CB 3.31Å; V284-A288 WeakPolarHBondContact O-CB 3.37Å; V284-A288 PolarHBondContact O-N 3.38Å
285G56.9Low60.8Low45 Ų4595.9 Ų95.946%0.46458%0.579SS.*Hα-helixtrans-70.4-35.5178.700000112.9P282 I283 G289P282-G285 PolarHBondContact O-N 3.23Å; I283-G285 VanDerWaalsContact C-N 3.33Å; I283-G285 PolarHBondContact O-N 3.15Å; G285-G289 PolarHBondContact O-N 3.04Å
286I65.3Low61.5Low96 Ų9694.8 Ų94.849%0.49258%0.577SS.*Hα-helixtrans-71.8-42.6177.2-58.2179.2000110.4I281 I283 G289 L290I281-I286 HydrophobicContact CG2-CD1 4.07Å; I283-I286 PolarHBondContact O-N 2.92Å; I286-G289 PolarHBondContact O-N 2.93Å; I286-L290 HydrophobicContact CG2-CD1 3.95Å; I286-L290 HydrophobicContact CG2-CG 4.45Å; I286-L290 WeakPolarHBondContact O-CB 3.35Å; I286-L290 WeakPolarHBondContact O-CG 3.37Å; I286-L290 PolarHBondContact O-N 3.34Å
287I64.6Low62.6Low98 Ų9895.5 Ų95.550%0.50357%0.573SS.*Hα-helixtrans-65.1-45.5177.3-65.3171.4000110.6I283 G289 L290 V291I283-I287 HydrophobicContact CG2-CD1 3.81Å; I283-I287 HydrophobicContact CG2-CG1 4.29Å; I283-I287 WeakPolarHBondContact O-CG1 3.42Å; I283-I287 PolarHBondContact O-N 3.28Å; I287-G289 VanDerWaalsContact C-N 3.33Å; I287-G289 PolarHBondContact O-N 3.33Å; I287-L290 PolarHBondContact O-N 2.98Å; I287-V291 HydrophobicContact CG2-CG2 4.33Å; I287-V291 VanDerWaalsContact O-CG2 3.29Å; I287-V291 WeakPolarHBondContact O-CG2 3.33Å; I287-V291 PolarHBondContact O-N 2.92Å
288A66.7Low63.9Low49 Ų4995.5 Ų95.541%0.40557%0.569SS.*Hα-helixtrans-61.1-42.1176.200000111.9V284 V291 L292V284-A288 VanDerWaalsContact O-CB 3.31Å; V284-A288 WeakPolarHBondContact O-CB 3.37Å; V284-A288 PolarHBondContact O-N 3.38Å; A288-V291 PolarHBondContact O-N 3.37Å; A288-L292 WeakPolarHBondContact O-CB 3.4Å; A288-L292 VanDerWaalsContact O-CG 3.28Å; A288-L292 WeakPolarHBondContact O-CG 3.49Å; A288-L292 PolarHBondContact O-N 3.46Å
289G71Confident65.3Low29 Ų2989 Ų8930%0.29955%0.55SS..Hα-helixtrans-61.6-43.9175.200000113.1G285 I286 I287 L292 L293G285-G289 PolarHBondContact O-N 3.04Å; I286-G289 PolarHBondContact O-N 2.93Å; I287-G289 VanDerWaalsContact C-N 3.33Å; I287-G289 PolarHBondContact O-N 3.33Å; G289-L292 PolarHBondContact O-N 3.31Å; G289-L293 WeakPolarHBondContact O-CB 3.41Å; G289-L293 WeakPolarHBondContact O-CG 3.46Å; G289-L293 PolarHBondContact O-N 3.49Å
290L77.4Confident67Low111 Ų11185.8 Ų85.858%0.58153%0.534SS*.Hα-helixtrans-68.3-38.6178.3-74.8170.1000112.8I286 I287 L293 G294I286-L290 HydrophobicContact CG2-CD1 3.95Å; I286-L290 HydrophobicContact CG2-CG 4.45Å; I286-L290 WeakPolarHBondContact O-CB 3.35Å; I286-L290 WeakPolarHBondContact O-CG 3.37Å; I286-L290 PolarHBondContact O-N 3.34Å; I287-L290 PolarHBondContact O-N 2.98Å; L290-L293 PolarHBondContact O-N 3.01Å; L290-G294 PolarHBondContact O-N 3.37Å
291V74.3Confident68.3Low96 Ų9684.1 Ų84.158%0.58252%0.524SS*.Hα-helixtrans-66-42.1175.9171.70000110.9I287 A288 G294 A295I287-V291 HydrophobicContact CG2-CG2 4.33Å; I287-V291 VanDerWaalsContact O-CG2 3.29Å; I287-V291 WeakPolarHBondContact O-CG2 3.33Å; I287-V291 PolarHBondContact O-N 2.92Å; A288-V291 PolarHBondContact O-N 3.37Å; V291-G294 PolarHBondContact O-N 2.78Å; V291-A295 WeakPolarHBondContact O-CB 3.43Å; V291-A295 PolarHBondContact O-N 2.87Å
292L72.7Confident69Low118 Ų11882.4 Ų82.462%0.61852%0.519SS*.Hα-helixtrans-65-44.5176.4-74.1169.5000111.9A288 G289 G294 A295 V296A288-L292 WeakPolarHBondContact O-CB 3.4Å; A288-L292 VanDerWaalsContact O-CG 3.28Å; A288-L292 WeakPolarHBondContact O-CG 3.49Å; A288-L292 PolarHBondContact O-N 3.46Å; G289-L292 PolarHBondContact O-N 3.31Å; L292-G294 VanDerWaalsContact C-N 3.33Å; L292-G294 PolarHBondContact O-N 3.18Å; L292-A295 PolarHBondContact O-N 2.68Å; L292-V296 VanDerWaalsContact O-CG2 3.3Å; L292-V296 WeakPolarHBondContact O-CG2 3.47Å; L292-V296 PolarHBondContact O-N 3.18Å
293L72.6Confident70Confident106 Ų10680.4 Ų80.456%0.55551%0.51SS*.Hα-helixtrans-60.4-43.9174-83.9160.4000111.5G289 L290 A295 V296 I297G289-L293 WeakPolarHBondContact O-CB 3.41Å; G289-L293 WeakPolarHBondContact O-CG 3.46Å; G289-L293 PolarHBondContact O-N 3.49Å; L290-L293 PolarHBondContact O-N 3.01Å; L293-A295 PolarHBondContact O-N 3.01Å; L293-V296 PolarHBondContact O-N 2.95Å; L293-I297 VanDerWaalsContact O-CG1 3.26Å; L293-I297 WeakPolarHBondContact O-CG1 3.33Å; L293-I297 PolarHBondContact O-N 2.8Å
294G73.4Confident70.6Confident36 Ų3677.9 Ų77.937%0.37151%0.505SS..Hα-helixtrans-55.8-51.5174.600000111.9L290 V291 L292 V296 I297 T298L290-G294 PolarHBondContact O-N 3.37Å; V291-G294 PolarHBondContact O-N 2.78Å; L292-G294 VanDerWaalsContact C-N 3.33Å; L292-G294 PolarHBondContact O-N 3.18Å; G294-V296 PolarHBondContact O-N 3.48Å; G294-I297 PolarHBondContact O-N 3.15Å; G294-T298 PolarHBondContact O-N 3.02Å; G294-T298 PolarHBondContact O-OG1 3.38Å
295A74.8Confident71.3Confident58 Ų5876 Ų7648%0.47949%0.494SS..Hα-helixtrans-63.6-37.6-179.500000113.5V291 L292 L293 T298 G299V291-A295 WeakPolarHBondContact O-CB 3.43Å; V291-A295 PolarHBondContact O-N 2.87Å; L292-A295 PolarHBondContact O-N 2.68Å; L293-A295 PolarHBondContact O-N 3.01Å; A295-T298 WeakPolarHBondContact CA-OG1 3.37Å; A295-T298 PolarHBondContact O-OG1 2.91Å; A295-G299 PolarHBondContact O-N 2.7Å
296V77.1Confident72Confident101 Ų10180 Ų8061%0.61250%0.502SS*.Hα-helixtrans-66.1-41.7175.6171.70000110.7L292 L293 G294 G299 A300L292-V296 VanDerWaalsContact O-CG2 3.3Å; L292-V296 WeakPolarHBondContact O-CG2 3.47Å; L292-V296 PolarHBondContact O-N 3.18Å; L293-V296 PolarHBondContact O-N 2.95Å; G294-V296 PolarHBondContact O-N 3.48Å; V296-G299 PolarHBondContact O-N 3.28Å; V296-A300 VanDerWaalsContact O-CB 3.32Å; V296-A300 WeakPolarHBondContact O-CB 3.3Å; V296-A300 PolarHBondContact O-N 3.38Å
297I74.4Confident72.1Confident108 Ų10885.3 Ų85.355%0.55452%0.516SS*.Hα-helixtrans-65.3-46.6177.7-66.2167.6000110.4L293 G294 G299 A300 V301L293-I297 VanDerWaalsContact O-CG1 3.26Å; L293-I297 WeakPolarHBondContact O-CG1 3.33Å; L293-I297 PolarHBondContact O-N 2.8Å; G294-I297 PolarHBondContact O-N 3.15Å; I297-G299 PolarHBondContact O-N 3.4Å; I297-A300 PolarHBondContact O-N 2.9Å; I297-V301 HydrophobicContact CG2-CG2 4.45Å; I297-V301 VanDerWaalsContact O-CG2 3.26Å; I297-V301 WeakPolarHBondContact O-CG2 3.49Å; I297-V301 PolarHBondContact O-N 2.89Å
298T70.7Confident72Confident87 Ų8790.2 Ų90.253%0.53453%0.528SS..Hα-helixtrans-62.7-42.1175.711.80000111.9G294 A295 A300 V301 V302G294-T298 PolarHBondContact O-N 3.02Å; G294-T298 PolarHBondContact O-OG1 3.38Å; A295-T298 WeakPolarHBondContact CA-OG1 3.37Å; A295-T298 PolarHBondContact O-OG1 2.91Å; T298-A300 PolarHBondContact O-N 3.14Å; T298-V301 PolarHBondContact O-N 2.67Å; T298-V302 WeakPolarHBondContact O-CB 3.4Å; T298-V302 VanDerWaalsContact O-CG2 3.27Å; T298-V302 WeakPolarHBondContact O-CG2 3.42Å; T298-V302 PolarHBondContact O-N 3.28Å
299G72.4Confident71.6Confident42 Ų4296.8 Ų96.843%0.43354%0.543SS..Hα-helixtrans-59.8-45175.700000112.7A295 V296 I297 V302 A303A295-G299 PolarHBondContact O-N 2.7Å; V296-G299 PolarHBondContact O-N 3.28Å; I297-G299 PolarHBondContact O-N 3.4Å; G299-V302 PolarHBondContact O-N 2.92Å; G299-A303 WeakPolarHBondContact O-CB 3.38Å; G299-A303 PolarHBondContact O-N 3.35Å
300A73.5Confident70.7Confident59 Ų59103.9 Ų103.949%0.48857%0.565SS.*Hα-helixtrans-65.1-40.8177.200000112.3V296 I297 T298 A303 A304V296-A300 VanDerWaalsContact O-CB 3.32Å; V296-A300 WeakPolarHBondContact O-CB 3.3Å; V296-A300 PolarHBondContact O-N 3.38Å; I297-A300 PolarHBondContact O-N 2.9Å; T298-A300 PolarHBondContact O-N 3.14Å; A300-A303 PolarHBondContact O-N 3.04Å; A300-A304 VanDerWaalsContact O-CB 3.29Å; A300-A304 WeakPolarHBondContact O-CB 3.2Å; A300-A304 PolarHBondContact O-N 3.06Å
301V74.8Confident69.5Low83 Ų83102.9 Ų102.950%0.50357%0.567SS.*Hα-helixtrans-64.8-45.4176.2172.50000110.9I297 T298 A304 V305I297-V301 HydrophobicContact CG2-CG2 4.45Å; I297-V301 VanDerWaalsContact O-CG2 3.26Å; I297-V301 WeakPolarHBondContact O-CG2 3.49Å; I297-V301 PolarHBondContact O-N 2.89Å; T298-V301 PolarHBondContact O-N 2.67Å; V301-A304 PolarHBondContact O-N 2.7Å; V301-V305 HydrophobicContact CG1-CG2 4.36Å; V301-V305 WeakPolarHBondContact O-CB 3.33Å; V301-V305 VanDerWaalsContact O-CG2 3.26Å; V301-V305 WeakPolarHBondContact O-CG2 3.49Å; V301-V305 PolarHBondContact O-N 2.76Å
302V73.6Confident68.4Low83 Ų83102.1 Ų102.150%0.50357%0.566SS.*Hα-helixtrans-63-44.1177.5172.80000110.8T298 G299 A304 V305 M306T298-V302 WeakPolarHBondContact O-CB 3.4Å; T298-V302 VanDerWaalsContact O-CG2 3.27Å; T298-V302 WeakPolarHBondContact O-CG2 3.42Å; T298-V302 PolarHBondContact O-N 3.28Å; G299-V302 PolarHBondContact O-N 2.92Å; V302-A304 PolarHBondContact O-N 3.33Å; V302-V305 PolarHBondContact O-N 2.89Å; V302-M306 HydrophobicContact CG1-CG 4.43Å; V302-M306 HydrophobicContact CG1-SD 4.12Å; V302-M306 WeakPolarHBondContact O-CB 3.19Å; V302-M306 WeakPolarHBondContact O-CG 3.32Å; V302-M306 PolarHBondContact O-N 3.25Å
303A71Confident67.1Low55 Ų55103.7 Ų103.746%0.45558%0.575SS.*Hα-helixtrans-61.8-42.717600000112G299 A300 M306 W307G299-A303 WeakPolarHBondContact O-CB 3.38Å; G299-A303 PolarHBondContact O-N 3.35Å; A300-A303 PolarHBondContact O-N 3.04Å; A303-M306 PolarHBondContact O-N 2.96Å; A303-W307 WeakPolarHBondContact O-CB 3.04Å; A303-W307 PolarHBondContact O-N 2.97Å
304A70.6Confident65.8Low56 Ų56109.9 Ų109.946%0.46359%0.591SS.*Hα-helixtrans-65.6-39.4176.300000112.6A300 V301 V302 W307 R308A300-A304 VanDerWaalsContact O-CB 3.29Å; A300-A304 WeakPolarHBondContact O-CB 3.2Å; A300-A304 PolarHBondContact O-N 3.06Å; V301-A304 PolarHBondContact O-N 2.7Å; V302-A304 PolarHBondContact O-N 3.33Å; A304-W307 PolarHBondContact O-N 3Å; A304-R308 PolarHBondContact O-N 2.86Å
305V70.4Confident64.1Low79 Ų79117.7 Ų117.748%0.47962%0.615SS.*Hα-helixtrans-67.3-41.7175.6170.30000111.1V301 V302 W307 R308 R309V301-V305 HydrophobicContact CG1-CG2 4.36Å; V301-V305 WeakPolarHBondContact O-CB 3.33Å; V301-V305 VanDerWaalsContact O-CG2 3.26Å; V301-V305 WeakPolarHBondContact O-CG2 3.49Å; V301-V305 PolarHBondContact O-N 2.76Å; V302-V305 PolarHBondContact O-N 2.89Å; V305-W307 VanDerWaalsContact C-N 3.35Å; V305-R308 PolarHBondContact O-N 3.22Å; V305-R309 PolarHBondContact O-N 3.47Å
306M71.2Confident62.1Low130 Ų130119 Ų11964%0.6463%0.634SS**Hα-helixtrans-64.9-38.6174.7-74.2-176.767.300111.9V302 A303 R309 K310V302-M306 HydrophobicContact CG1-CG 4.43Å; V302-M306 HydrophobicContact CG1-SD 4.12Å; V302-M306 WeakPolarHBondContact O-CB 3.19Å; V302-M306 WeakPolarHBondContact O-CG 3.32Å; V302-M306 PolarHBondContact O-N 3.25Å; A303-M306 PolarHBondContact O-N 2.96Å; M306-R309 PolarHBondContact O-N 2.9Å; M306-K310 WeakPolarHBondContact O-CB 3.01Å; M306-K310 PolarHBondContact O-N 2.73Å
307W68Low60Low208 Ų208117.8 Ų117.879%0.78864%0.642SS**Hα-helixtrans-64.3-43.3173.9-154.9-37.6000111.1A303 A304 V305 R309 K310 S311A303-W307 WeakPolarHBondContact O-CB 3.04Å; A303-W307 PolarHBondContact O-N 2.97Å; A304-W307 PolarHBondContact O-N 3Å; V305-W307 VanDerWaalsContact C-N 3.35Å; W307-R309 PolarHBondContact O-N 3.24Å; W307-K310 PolarHBondContact O-N 2.96Å; W307-S311 PolarHBondContact O-N 3.3Å; W307-S311 PolarHBondContact O-OG 2.89Å
308R62.1Low57.9Low200 Ų200117.7 Ų117.776%0.75565%0.651SS**Hα-helixtrans-60.2-44.8173-87.3-172.2179.7177.11.6112.3A304 V305 K310 S311 S312A304-R308 PolarHBondContact O-N 2.86Å; V305-R308 PolarHBondContact O-N 3.22Å; R308-K310 PolarHBondContact O-N 3.45Å; R308-S311 WeakPolarHBondContact CA-OG 3.44Å; R308-S311 PolarHBondContact O-N 3.16Å; R308-S311 PolarHBondContact O-OG 3.07Å; R308-S312 PolarHBondContact O-N 3.43Å; R308-S312 VanDerWaalsContact O-N 3.08Å; R308-S312 PolarHBondContact O-OG 3.25Å
309R58.8Low56.1Low188 Ų188123.7 Ų123.771%0.70967%0.665SS**Hα-helixtrans-61.7-40.7175.8-93.4-172.3169.6-179.6-2.3112.6V305 M306 W307 S311 S312 D313V305-R309 PolarHBondContact O-N 3.47Å; M306-R309 PolarHBondContact O-N 2.9Å; W307-R309 PolarHBondContact O-N 3.24Å; R309-S311 VanDerWaalsContact C-N 3.28Å; R309-S311 PolarHBondContact O-N 3.48Å; R309-S312 WeakPolarHBondContact CA-OG 3.44Å; R309-S312 PolarHBondContact O-N 3.02Å; R309-S312 PolarHBondContact O-OG 3.16Å; R309-D313 PolarHBondContact O-N 2.93Å
310K51.7Low54.3Low178 Ų178128.9 Ų128.977%0.77469%0.689SS**Hα-helixtrans-69.7-25.7177.4-164.1171.9-178.1178.70112.7M306 W307 R308M306-K310 WeakPolarHBondContact O-CB 3.01Å; M306-K310 PolarHBondContact O-N 2.73Å; W307-K310 PolarHBondContact O-N 2.96Å; R308-K310 PolarHBondContact O-N 3.45Å
311S51.3Low52.5Low89 Ų89134.9 Ų134.962%0.62271%0.707SS**Hα-helixtrans-81.8-18.3172.3650000114.4W307 R308 R309W307-S311 PolarHBondContact O-N 3.3Å; W307-S311 PolarHBondContact O-OG 2.89Å; R308-S311 WeakPolarHBondContact CA-OG 3.44Å; R308-S311 PolarHBondContact O-N 3.16Å; R308-S311 PolarHBondContact O-OG 3.07Å; R309-S311 VanDerWaalsContact C-N 3.28Å; R309-S311 PolarHBondContact O-N 3.48Å
312S51Low50.4Low80 Ų80135.4 Ų135.456%0.55972%0.72SS**Hα-helixtrans-89.4-18.2175.858.20000114R308 R309 R314R308-S312 PolarHBondContact O-N 3.43Å; R308-S312 VanDerWaalsContact O-N 3.08Å; R308-S312 PolarHBondContact O-OG 3.25Å; R309-S312 WeakPolarHBondContact CA-OG 3.44Å; R309-S312 PolarHBondContact O-N 3.02Å; R309-S312 PolarHBondContact O-OG 3.16Å; S312-R314 PolarHBondContact O-N 2.82Å
313D46.4Very low48.6Very low151 Ų151135.7 Ų135.781%0.80773%0.731SS**SBendtrans-81.123.2-174.8-127.56.8000114.7R309R309-D313 PolarHBondContact O-N 2.93Å
314R44.5Very low46.8Very low236 Ų236138.4 Ų138.489%0.89175%0.747SS**SBendtrans-124.749.7171.2-160.1176.8173.7157.1-1.4110.7S312S312-R314 PolarHBondContact O-N 2.82Å
315K37.1Very low45.3Very low201 Ų201140.3 Ų140.387%0.87476%0.756SS**SBendtrans-163.295.4161-111171-175.3-1770111.9
316G34.6Very low43.7Very low84 Ų84143.7 Ų143.787%0.86677%0.772SS**  trans76.4114.5130.700000120.4
317G32.7Very low42.3Very low77 Ų77142.7 Ų142.779%0.79478%0.778SS**  107.4108.5109.500000119.8
318S30.6Very low40.9Very low106 Ų106137.2 Ų137.274%0.74178%0.777SS**  69.5110.8122.9-176.20000122.4
319Y33.1Very low39.9Very low212 Ų212137 Ų13783%0.83179%0.785SS**  trans47.8125.8138.7-67-80.7000122.1
320T33.8Very low38.7Very low151 Ų151131.1 Ų131.193%0.92678%0.782SS**  -174161.9105.322.30000112.8
321Q34.6Very low38.1Very low186 Ų186128.3 Ų128.387%0.86979%0.785SS**  trans-110.4166.7-159.6172.3-178.6-1.200112.6
322A32.3Very low37.7Very low93 Ų93131.2 Ų131.277%0.76979%0.794SS**  trans91.714715700000117.4
323A34.3Very low37.1Very low89 Ų89133.5 Ų133.574%0.73680%0.804SS**  cis-178.1162.2-20.200000107.5
324S34.1Very low36.8Very low113 Ų113131.1 Ų131.179%0.7980%0.799SS**  trans78.6141.4151.8-163.50000117.4
325S38.4Very low36.6Very low95 Ų95127.3 Ų127.366%0.66480%0.796SS**  cis-167.51577.120.90000110.9
326D37.4Very low36.8Very low151 Ų151123.8 Ų123.881%0.80779%0.791SS**  trans21.5154.3141.6-56.7-31.5000121.5
327S42.3Very low37.3Very low108 Ų108124 Ų12476%0.75579%0.785SS**  cis-164.3144.133.3-24.70000110.1
328A38.1Very low37.6Very low94 Ų94127.1 Ų127.178%0.77779%0.793SS**  43.4142.4108.900000117.2
329Q40.5Very low38.2Very low195 Ų195131.4 Ų131.491%0.91180%0.798SS**  cis178.7161.829.9-150.31713.400110.5
330G33.6Very low38.8Very low64 Ų64131.6 Ų131.666%0.6682%0.821SS**  trans117.496.4153.300000116.1
331S40.2Very low39.1Very low119 Ų119130.6 Ų130.683%0.83282%0.815SS**  68.7138.375.5-520000113.8
332D42.1Very low39.3Very low151 Ų151127.7 Ų127.781%0.80781%0.812SS**  cis-177.7174.7-11.9-158.2-4.6000107.3
333V38.3Very low39.7Very low128 Ų128129.6 Ų129.678%0.77682%0.815SS**  trans101.5126.2155.6-166.20000120.9
334S40.3Very low40Very low100 Ų100132 Ų13270%0.69982%0.819SS**  trans-105.8-175.7-177.5-52.30000113.1
335L40.8Very low40.4Very low157 Ų157133.2 Ų133.282%0.82282%0.821SS**  trans96.2138.2158.8-64.2172.8000116
336T41.6Very low40.5Very low127 Ų127135.7 Ų135.778%0.77983%0.832SS**  cis-161.3168.9-2.8-17.90000109.5
337A43.8Very low40.7Very low89 Ų89134.6 Ų134.674%0.73683%0.834SS**  trans-68.6162.1175.900000116.7
338C40.1Very low40.6Very low142 Ų142136.7 Ų136.796%0.95984%0.84SS**  trans-150.5149.2140-104.40000111.6
339K42.3Very low40.8Very low196 Ų196140.3 Ų140.385%0.85285%0.845SS**  trans-121.3130.9-169.5-178.4-173.7-169.5178.80107.3
340V46.1Very low40.8Very low215 Ų215135.3 Ų135.3100%1.30384%0.839SS**  trans-144.80144.2179.40000106.6

Retrieved 340 of 340 residues in 1686.9 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).