G4VRA7_SCHMA Loading...

SUMO-conjugating enzyme UBC9

AlphaFold DB , UniProt , Accession G4VRA7, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 166 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
1M61.9Low86.9Confident214 Ų21486.5 Ų86.5100%1.05449%0.486SS*.  0-41.30-158.2166.57000111.5A5M1-A5 PolarHBondContact O-N 3.32Å
2G79.6Confident87.8Confident51 Ų5184.5 Ų84.553%0.52647%0.473SS..Hα-helixtrans-59.8-56.7174.400000113.7Y4 A5 E6G2-Y4 VanDerWaalsContact C-N 3.29Å; G2-Y4 PolarHBondContact O-N 2.73Å; G2-A5 PolarHBondContact O-N 3.22Å; G2-A5 VanDerWaalsContact O-N 3.16Å; G2-E6 PolarHBondContact O-N 3.08Å
3D85.2Confident88.6Confident136 Ų13690.2 Ų90.273%0.72749%0.49SS*.Hα-helixtrans-59.6-37.5-174.2-47.7-13.2000113.5A7D3-A7 WeakPolarHBondContact O-CB 3.47Å; D3-A7 PolarHBondContact O-N 3.41Å
4Y84.8Confident89.3Confident131 Ų13187.4 Ų87.451%0.51447%0.468SS..Hα-helixtrans-67.5-45.7178.2-175-83000112G2 E6 A7 E8 P72G2-Y4 VanDerWaalsContact C-N 3.29Å; G2-Y4 PolarHBondContact O-N 2.73Å; Y4-E6 VanDerWaalsContact C-N 3.31Å; Y4-E6 PolarHBondContact O-N 3.17Å; Y4-A7 PolarHBondContact O-N 3.25Å; Y4-E8 WeakPolarHBondContact O-CB 3.46Å; Y4-E8 PolarHBondContact O-N 2.88Å; Y4-P72 HydrophobicContact CD2-CG 4.37Å; Y4-P72 HydrophobicContact CE1-CG 4.08Å; Y4-P72 HydrophobicContact CE2-CB 4.14Å; Y4-P72 HydrophobicContact CE2-CG 3.54Å; Y4-P72 WeakPolarHBondContact OH-CG 3.17Å
5A86.7Confident89.9Confident60 Ų6081.6 Ų81.650%0.49644%0.437SS..Hα-helixtrans-66.8-35.417900000111.7M1 G2 G9M1-A5 PolarHBondContact O-N 3.32Å; G2-A5 PolarHBondContact O-N 3.22Å; G2-A5 VanDerWaalsContact O-N 3.16Å; A5-G9 PolarHBondContact O-N 3.05Å
6E89.4Confident90.5Very high132 Ų13279.3 Ų79.362%0.61743%0.433SS*.Hα-helixtrans-65.7-48.1173.5-175.7173.8-169.300111.7G2 Y4 E8 G9 I10G2-E6 PolarHBondContact O-N 3.08Å; Y4-E6 VanDerWaalsContact C-N 3.31Å; Y4-E6 PolarHBondContact O-N 3.17Å; E6-E8 PolarHBondContact O-N 3.48Å; E6-G9 PolarHBondContact O-N 2.91Å; E6-G9 VanDerWaalsContact O-N 3.16Å; E6-I10 HydrophobicContact CG-CD1 4.44Å; E6-I10 WeakPolarHBondContact O-CG1 3.34Å; E6-I10 PolarHBondContact O-N 3.34Å
7A88.4Confident90.9Very high24 Ų2480.6 Ų80.620%0.19844%0.435CS..Hα-helixtrans-57.1-49.1176.100000111.3D3 Y4 G9 I10 A11 P72D3-A7 WeakPolarHBondContact O-CB 3.47Å; D3-A7 PolarHBondContact O-N 3.41Å; Y4-A7 PolarHBondContact O-N 3.25Å; A7-G9 VanDerWaalsContact C-N 3.3Å; A7-G9 PolarHBondContact O-N 2.72Å; A7-I10 WeakPolarHBondContact O-CB 3.44Å; A7-I10 PolarHBondContact O-N 3.48Å; A7-I10 VanDerWaalsContact O-N 3.1Å; A7-A11 PolarHBondContact O-N 3.36Å; A7-P72 CarbonylContact C-O 3.1Å; A7-P72 HydrophobicContact CB-CB 4.42Å
8E90.7Very high91.4Very high70 Ų7077.1 Ų77.133%0.32742%0.415SS..Hα-helixtrans-58.2-41176.3-173.1169.6-154.900112.1Y4 E6 I10 A11 L12 P72Y4-E8 WeakPolarHBondContact O-CB 3.46Å; Y4-E8 PolarHBondContact O-N 2.88Å; E6-E8 PolarHBondContact O-N 3.48Å; E8-I10 PolarHBondContact O-N 3.05Å; E8-A11 PolarHBondContact O-N 3.11Å; E8-L12 HydrophobicContact CG-CD1 4.09Å; E8-L12 HydrophobicContact CG-CG 4.35Å; E8-L12 WeakPolarHBondContact O-CB 3.24Å; E8-L12 VanDerWaalsContact O-CG 3.26Å; E8-L12 WeakPolarHBondContact O-CG 3.37Å; E8-L12 PolarHBondContact O-N 2.86Å; E8-P72 HydrophobicContact CB-CB 4.19Å
9G95Very high91.7Very high39 Ų3977.4 Ų77.440%0.40241%0.41SS..Hα-helixtrans-60.2-40.9174.900000113.6A5 E6 A7 K13A5-G9 PolarHBondContact O-N 3.05Å; E6-G9 PolarHBondContact O-N 2.91Å; E6-G9 VanDerWaalsContact O-N 3.16Å; A7-G9 VanDerWaalsContact C-N 3.3Å; A7-G9 PolarHBondContact O-N 2.72Å; G9-K13 WeakPolarHBondContact O-CB 3.36Å; G9-K13 PolarHBondContact O-N 3.11Å; G9-K13 VanDerWaalsContact O-N 3.11Å
10I96.1Very high92.1Very high95 Ų9580.5 Ų80.549%0.48742%0.42SS..Hα-helixtrans-65.3-46.4175.2-67167.9000110.5E6 A7 E8 K13 R14E6-I10 HydrophobicContact CG-CD1 4.44Å; E6-I10 WeakPolarHBondContact O-CG1 3.34Å; E6-I10 PolarHBondContact O-N 3.34Å; A7-I10 WeakPolarHBondContact O-CB 3.44Å; A7-I10 PolarHBondContact O-N 3.48Å; A7-I10 VanDerWaalsContact O-N 3.1Å; E8-I10 PolarHBondContact O-N 3.05Å; I10-K13 PolarHBondContact O-N 2.86Å; I10-R14 PolarHBondContact O-N 3.41Å
11A98Very high92.4Very high0 Ų079.3 Ų79.30%042%0.422CS..Hα-helixtrans-58.1-50.9178.200000111.5A7 E8 K13 R14 L15 M45 Y74A7-A11 PolarHBondContact O-N 3.36Å; E8-A11 PolarHBondContact O-N 3.11Å; A11-K13 VanDerWaalsContact C-N 3.34Å; A11-K13 PolarHBondContact O-N 2.77Å; A11-R14 PolarHBondContact O-N 3.5Å; A11-L15 WeakPolarHBondContact O-CB 3.14Å; A11-L15 WeakPolarHBondContact O-CD1 3.36Å; A11-L15 VanDerWaalsContact O-CG 3.28Å; A11-L15 WeakPolarHBondContact O-CG 3.45Å; A11-L15 PolarHBondContact O-N 3.35Å; A11-M45 HydrophobicContact CB-CE 4.17Å; A11-M45 HydrophobicContact CB-SD 4.27Å; A11-Y74 WeakPolarHBondContact CA-O 3.43Å; A11-Y74 HydrophobicContact CB-CD1 4.45Å; A11-Y74 VanDerWaalsContact CB-O 3.29Å; A11-Y74 WeakPolarHBondContact CB-O 3.42Å
12L98Very high94.1Very high62 Ų6270.1 Ų70.133%0.32538%0.376SS..Hα-helixtrans-61.1-41.7-179.6-68.9174.1000112E8 L15 A16 L44 M45E8-L12 HydrophobicContact CG-CD1 4.09Å; E8-L12 HydrophobicContact CG-CG 4.35Å; E8-L12 WeakPolarHBondContact O-CB 3.24Å; E8-L12 VanDerWaalsContact O-CG 3.26Å; E8-L12 WeakPolarHBondContact O-CG 3.37Å; E8-L12 PolarHBondContact O-N 2.86Å; L12-L15 PolarHBondContact O-N 2.86Å; L12-A16 WeakPolarHBondContact O-CB 3.14Å; L12-A16 PolarHBondContact O-N 3.39Å; L12-L44 HydrophobicContact CD2-CB 3.81Å; L12-L44 HydrophobicContact CD2-CD1 4.32Å; L12-M45 HydrophobicContact CD2-CG 4.09Å; L12-M45 HydrophobicContact CD2-SD 3.89Å; L12-M45 HydrophobicContact CG-SD 4.49Å
13K98.2Very high95Very high159 Ų15976.2 Ų76.269%0.69138%0.382SS*.Hα-helixtrans-61.9-45.5175.9-175178.6-179.9-179.40111.4G9 I10 A11 A16 E17G9-K13 WeakPolarHBondContact O-CB 3.36Å; G9-K13 PolarHBondContact O-N 3.11Å; G9-K13 VanDerWaalsContact O-N 3.11Å; I10-K13 PolarHBondContact O-N 2.86Å; A11-K13 VanDerWaalsContact C-N 3.34Å; A11-K13 PolarHBondContact O-N 2.77Å; K13-A16 PolarHBondContact O-N 3.12Å; K13-E17 PolarHBondContact O-N 2.97Å
14R98.4Very high95.6Very high51 Ų5178.8 Ų78.819%0.19239%0.387CS..Hα-helixtrans-62.7-43.9176.1172.858.4-174.3-71.9-5.5111.6I10 A11 A16 E17 E18 Y74 P75 P111 V113I10-R14 PolarHBondContact O-N 3.41Å; A11-R14 PolarHBondContact O-N 3.5Å; R14-A16 VanDerWaalsContact C-N 3.31Å; R14-A16 PolarHBondContact O-N 3.16Å; R14-E17 PolarHBondContact O-N 3.21Å; R14-E17 VanDerWaalsContact O-N 3.15Å; R14-E18 IonicContact CZ-OE1 2.86Å; R14-E18 VanDerWaalsContact CZ-OE1 3.24Å; R14-E18 IonicContact NE-OE1 2.86Å; R14-E18 PolarHBondContact NE-OE1 3.32Å; R14-E18 IonicContact NH2-OE1 3.11Å; R14-E18 PolarHBondContact NH2-OE1 3.13Å; R14-E18 PolarHBondContact O-N 2.78Å; R14-Y74 HydrophobicContact CB-CD1 4.46Å; R14-Y74 HydrophobicContact CB-CE1 4.15Å; R14-Y74 HydrophobicContact CG-CD1 4.17Å; R14-Y74 HydrophobicContact CG-CE1 3.46Å; R14-Y74 VanDerWaalsContact CG-CE1 3.46Å; R14-P75 HydrophobicContact CG-CB 4.35Å; R14-P75 HydrophobicContact CG-CG 4.27Å; R14-P75 VanDerWaalsContact NH1-CB 3.25Å; R14-P111 PolarHBondContact NH1-O 3.17Å; R14-P111 PolarHBondContact NH2-O 2.77Å; R14-V113 PolarHBondContact NH2-O 3.1Å
15L98.7Very high96.1Very high0 Ų077.1 Ų77.10%039%0.387CS..Hα-helixtrans-66-32.5-179.6-72.6159.4000112.6A11 L12 E17 E18 R19 L44 M45 W47 F70 Y74 I115A11-L15 WeakPolarHBondContact O-CB 3.14Å; A11-L15 WeakPolarHBondContact O-CD1 3.36Å; A11-L15 VanDerWaalsContact O-CG 3.28Å; A11-L15 WeakPolarHBondContact O-CG 3.45Å; A11-L15 PolarHBondContact O-N 3.35Å; L12-L15 PolarHBondContact O-N 2.86Å; L15-E17 VanDerWaalsContact C-N 3.34Å; L15-E18 PolarHBondContact O-N 2.97Å; L15-R19 WeakPolarHBondContact O-CB 3.16Å; L15-R19 PolarHBondContact O-N 3.42Å; L15-L44 HydrophobicContact CB-CB 4.16Å; L15-L44 HydrophobicContact CD1-CB 4.48Å; L15-L44 VanDerWaalsContact CD1-O 3.31Å; L15-L44 WeakPolarHBondContact CD1-O 3.33Å; L15-M45 HydrophobicContact CD1-SD 3.5Å; L15-M45 VanDerWaalsContact CD1-SD 3.5Å; L15-W47 HydrophobicContact CD2-CZ2 4.33Å; L15-F70 HydrophobicContact CD1-CB 4.14Å; L15-F70 HydrophobicContact CD1-CD2 4.46Å; L15-F70 HydrophobicContact CD1-CG 4.13Å; L15-F70 HydrophobicContact CD2-CD1 3.74Å; L15-F70 HydrophobicContact CD2-CD2 3.85Å; L15-F70 HydrophobicContact CD2-CE1 3.66Å; L15-F70 HydrophobicContact CD2-CE2 3.82Å; L15-F70 HydrophobicContact CD2-CG 3.83Å; L15-F70 HydrophobicContact CD2-CZ 3.71Å; L15-Y74 HydrophobicContact CD1-CD1 4.13Å; L15-Y74 HydrophobicContact CD1-CE1 4.46Å; L15-Y74 HydrophobicContact CD2-CD1 4.12Å; L15-Y74 HydrophobicContact CD2-CE1 3.66Å; L15-Y74 HydrophobicContact CG-CD1 3.85Å; L15-Y74 HydrophobicContact CG-CE1 3.7Å; L15-I115 HydrophobicContact CD2-CD1 4.43Å
16A98.3Very high96.6Very high44 Ų4478.1 Ų78.136%0.36438%0.381SS..Hα-helixtrans-62.6-40.9171.500000111.9L12 K13 R14 R19 K20 L44L12-A16 WeakPolarHBondContact O-CB 3.14Å; L12-A16 PolarHBondContact O-N 3.39Å; K13-A16 PolarHBondContact O-N 3.12Å; R14-A16 VanDerWaalsContact C-N 3.31Å; R14-A16 PolarHBondContact O-N 3.16Å; A16-R19 PolarHBondContact O-N 3.49Å; A16-K20 PolarHBondContact O-N 3.19Å; A16-L44 HydrophobicContact CB-CD1 4.38Å
17E98.5Very high97Very high103 Ų10373 Ų7348%0.48136%0.36SS..Hα-helixtrans-69.3-40.9174.8-66.9-54.9136.100112.4K13 R14 L15 R19 K20 A21K13-E17 PolarHBondContact O-N 2.97Å; R14-E17 PolarHBondContact O-N 3.21Å; R14-E17 VanDerWaalsContact O-N 3.15Å; L15-E17 VanDerWaalsContact C-N 3.34Å; E17-R19 VanDerWaalsContact C-N 3.27Å; E17-R19 PolarHBondContact O-N 3.39Å; E17-K20 PolarHBondContact O-N 2.87Å; E17-K20 VanDerWaalsContact O-N 3.17Å; E17-A21 WeakPolarHBondContact O-CB 3.33Å; E17-A21 PolarHBondContact O-N 3.37Å
18E98.5Very high97.4Very high16 Ų1681.3 Ų81.38%0.07539%0.392CS..Hα-helixtrans-56.3-43.6172.2-71.3-68.2136.900111.2R14 L15 K20 A21 W22 T114 I115R14-E18 IonicContact CZ-OE1 2.86Å; R14-E18 VanDerWaalsContact CZ-OE1 3.24Å; R14-E18 IonicContact NE-OE1 2.86Å; R14-E18 PolarHBondContact NE-OE1 3.32Å; R14-E18 IonicContact NH2-OE1 3.11Å; R14-E18 PolarHBondContact NH2-OE1 3.13Å; R14-E18 PolarHBondContact O-N 2.78Å; L15-E18 PolarHBondContact O-N 2.97Å; E18-K20 PolarHBondContact O-N 3.38Å; E18-A21 PolarHBondContact O-N 2.93Å; E18-W22 WeakPolarHBondContact O-CB 3.44Å; E18-W22 PolarHBondContact O-N 2.96Å; E18-T114 WeakPolarHBondContact OE2-CA 3.39Å; E18-T114 WeakPolarHBondContact OE2-CB 3.2Å; E18-I115 HydrophobicContact CB-CD1 3.86Å; E18-I115 HydrophobicContact CB-CG1 4.33Å; E18-I115 HydrophobicContact CG-CD1 4.28Å; E18-I115 HydrophobicContact CG-CG1 4.33Å; E18-I115 PolarHBondContact OE2-N 2.82Å
19R98.4Very high97.6Very high83 Ų8379.4 Ų79.431%0.31339%0.391SS..Hα-helixtrans-63.9-41.7177.3-172.3-179.7178.8-107.21.4112.3L15 A16 E17 R23 P34 W47L15-R19 WeakPolarHBondContact O-CB 3.16Å; L15-R19 PolarHBondContact O-N 3.42Å; A16-R19 PolarHBondContact O-N 3.49Å; E17-R19 VanDerWaalsContact C-N 3.27Å; E17-R19 PolarHBondContact O-N 3.39Å; R19-R23 WeakPolarHBondContact O-CB 3.35Å; R19-R23 VanDerWaalsContact O-CG 3.3Å; R19-R23 WeakPolarHBondContact O-CG 3.5Å; R19-R23 PolarHBondContact O-N 3.37Å; R19-P34 HydrophobicContact CG-CG 4.44Å; R19-W47 HydrophobicContact CB-CH2 3.64Å; R19-W47 HydrophobicContact CB-CZ2 4.16Å; R19-W47 HydrophobicContact CG-CH2 4.13Å
20K98.3Very high97.8Very high140 Ų14078 Ų7861%0.60937%0.374SS*.Hα-helixtrans-64.2-44.6176.8-176.8-177.6176.3-173.80110.8A16 E17 E18 R23 K24A16-K20 PolarHBondContact O-N 3.19Å; E17-K20 PolarHBondContact O-N 2.87Å; E17-K20 VanDerWaalsContact O-N 3.17Å; E18-K20 PolarHBondContact O-N 3.38Å; K20-R23 PolarHBondContact O-N 3.48Å; K20-K24 PolarHBondContact O-N 3.01Å; K20-K24 VanDerWaalsContact O-N 3.1Å
21A98.4Very high97.9Very high56 Ų5675.7 Ų75.746%0.46336%0.364SS..Hα-helixtrans-61.1-48.417600000111.5E17 E18 R23 K24 D25E17-A21 WeakPolarHBondContact O-CB 3.33Å; E17-A21 PolarHBondContact O-N 3.37Å; E18-A21 PolarHBondContact O-N 2.93Å; A21-R23 VanDerWaalsContact C-N 3.34Å; A21-R23 PolarHBondContact O-N 3.42Å; A21-K24 WeakPolarHBondContact O-CB 3.39Å; A21-K24 PolarHBondContact O-N 3.34Å; A21-D25 PolarHBondContact O-N 3.03Å
22W98.4Very high97.9Very high21 Ų2175.9 Ų75.98%0.0837%0.366CS..Hα-helixtrans-58.8-42.2177.6-173.4-82.1000112.9E18 K24 D25 H26 F30 A32 I115 K116 L119E18-W22 WeakPolarHBondContact O-CB 3.44Å; E18-W22 PolarHBondContact O-N 2.96Å; W22-K24 VanDerWaalsContact C-N 3.28Å; W22-K24 PolarHBondContact O-N 3.15Å; W22-D25 CarbonylContact O-C 3.46Å; W22-D25 PolarHBondContact O-N 3Å; W22-H26 HydrophobicContact CD2-CB 3.64Å; W22-H26 AromaticContact CE2-CG 3.72Å; W22-H26 HydrophobicContact CE3-CB 4.14Å; W22-H26 HydrophobicContact CG-CB 4.07Å; W22-H26 HydrophobicContact CH2-CB 4.09Å; W22-H26 HydrophobicContact CZ2-CB 3.59Å; W22-H26 HydrophobicContact CZ3-CB 4.35Å; W22-H26 AromaticContact NE1-CD2 3.89Å; W22-H26 AromaticContact NE1-CG 3.51Å; W22-H26 AromaticContact NE1-ND1 3.84Å; W22-H26 PolarHBondContact O-ND1 3.34Å; W22-F30 HydrophobicContact CH2-CB 3.85Å; W22-F30 HydrophobicContact CZ2-CB 3.83Å; W22-A32 HydrophobicContact CD2-CB 3.74Å; W22-A32 VanDerWaalsContact CE2-CB 3.48Å; W22-A32 HydrophobicContact CE3-CB 3.99Å; W22-A32 HydrophobicContact CG-CB 4.41Å; W22-A32 HydrophobicContact CH2-CB 3.84Å; W22-A32 HydrophobicContact CZ2-CB 3.57Å; W22-A32 HydrophobicContact CZ3-CB 4.01Å; W22-I115 HydrophobicContact CE3-CG2 4.07Å; W22-I115 HydrophobicContact CZ3-CG2 4.05Å; W22-K116 HydrophobicContact CE3-CB 4.32Å; W22-K116 HydrophobicContact CZ3-CB 4.12Å; W22-L119 HydrophobicContact CH2-CD1 3.45Å; W22-L119 VanDerWaalsContact CH2-CD1 3.45Å; W22-L119 HydrophobicContact CZ2-CD1 4.35Å; W22-L119 HydrophobicContact CZ3-CD1 3.69Å
23R97.7Very high97.9Very high178 Ų17879.3 Ų79.367%0.67238%0.378SS*.Hα-helixtrans-66.1-30.7176.7-76.5178.865.71711.7112.9R19 K20 A21R19-R23 WeakPolarHBondContact O-CB 3.35Å; R19-R23 VanDerWaalsContact O-CG 3.3Å; R19-R23 WeakPolarHBondContact O-CG 3.5Å; R19-R23 PolarHBondContact O-N 3.37Å; K20-R23 PolarHBondContact O-N 3.48Å; A21-R23 VanDerWaalsContact C-N 3.34Å; A21-R23 PolarHBondContact O-N 3.42Å
24K97.9Very high97.9Very high191 Ų19172.5 Ų72.583%0.8335%0.35SS*.Hα-helixtrans-74.8-44.8176.5-177.1-177.8178-175.90110.9K20 A21 W22K20-K24 PolarHBondContact O-N 3.01Å; K20-K24 VanDerWaalsContact O-N 3.1Å; A21-K24 WeakPolarHBondContact O-CB 3.39Å; A21-K24 PolarHBondContact O-N 3.34Å; W22-K24 VanDerWaalsContact C-N 3.28Å; W22-K24 PolarHBondContact O-N 3.15Å
25D96.9Very high97.9Very high95 Ų9572.3 Ų72.351%0.50835%0.352SS..  trans-153.7119.9-176.4174.647.6000111.1A21 W22 K116A21-D25 PolarHBondContact O-N 3.03Å; W22-D25 CarbonylContact O-C 3.46Å; W22-D25 PolarHBondContact O-N 3Å; D25-K116 IonicContact OD2-NZ 2.72Å; D25-K116 PolarHBondContact OD2-NZ 2.85Å
26H97.4Very high97.8Very high81 Ų8179.8 Ų79.838%0.37539%0.385SS..  trans-140.5153.8170.562.1-80.8000110.5W22 F30W22-H26 HydrophobicContact CD2-CB 3.64Å; W22-H26 AromaticContact CE2-CG 3.72Å; W22-H26 HydrophobicContact CE3-CB 4.14Å; W22-H26 HydrophobicContact CG-CB 4.07Å; W22-H26 HydrophobicContact CH2-CB 4.09Å; W22-H26 HydrophobicContact CZ2-CB 3.59Å; W22-H26 HydrophobicContact CZ3-CB 4.35Å; W22-H26 AromaticContact NE1-CD2 3.89Å; W22-H26 AromaticContact NE1-CG 3.51Å; W22-H26 AromaticContact NE1-ND1 3.84Å; W22-H26 PolarHBondContact O-ND1 3.34Å; H26-F30 PolarHBondContact CD2-O 3.27Å
27P97.2Very high97.7Very high25 Ų2580.7 Ų80.716%0.16238%0.383CS..  trans-64.4145-178.6-13.527.4000111.4G29 F30 K116 L120P27-G29 PolarHBondContact O-N 3.18Å; P27-F30 HydrophobicContact CB-CD2 3.59Å; P27-F30 HydrophobicContact CB-CE2 3.85Å; P27-F30 HydrophobicContact CB-CG 4.26Å; P27-F30 HydrophobicContact CG-CD2 4.22Å; P27-F30 HydrophobicContact CG-CE2 4.46Å; P27-F30 HydrophobicContact CG-CG 4.48Å; P27-F30 WeakPolarHBondContact O-CB 3.42Å; P27-F30 PolarHBondContact O-N 2.78Å; P27-K116 HydrophobicContact CG-CD 4.49Å; P27-K116 HydrophobicContact CG-CG 4.11Å; P27-L120 HydrophobicContact CB-CD2 4.12Å; P27-L120 HydrophobicContact CG-CD1 4Å; P27-L120 HydrophobicContact CG-CD2 3.77Å; P27-L120 HydrophobicContact CG-CG 3.94Å
28F95.8Very high97.6Very high199 Ų19982.7 Ų82.787%0.87341%0.405SS*.THydrogen-bonded Turntrans-56.7134.9-177.7179.4-97.1000112.3F30F28-F30 WeakPolarHBondContact O-CD2 3.29Å; F28-F30 PolarHBondContact O-N 3.08Å
29G96.5Very high97.5Very high30 Ų3088 Ų8831%0.30943%0.434SS..THydrogen-bonded Turntrans79.1-7.917900000115.1P27P27-G29 PolarHBondContact O-N 3.18Å
30F98.3Very high97.3Very high8 Ų886.3 Ų86.34%0.03544%0.443CS..  trans-82.1147.3174.6-74.5-107.6000111.7W22 H26 P27 F28 S50 I51 P52 L119 L120 Q123W22-F30 HydrophobicContact CH2-CB 3.85Å; W22-F30 HydrophobicContact CZ2-CB 3.83Å; H26-F30 PolarHBondContact CD2-O 3.27Å; P27-F30 HydrophobicContact CB-CD2 3.59Å; P27-F30 HydrophobicContact CB-CE2 3.85Å; P27-F30 HydrophobicContact CB-CG 4.26Å; P27-F30 HydrophobicContact CG-CD2 4.22Å; P27-F30 HydrophobicContact CG-CE2 4.46Å; P27-F30 HydrophobicContact CG-CG 4.48Å; P27-F30 WeakPolarHBondContact O-CB 3.42Å; P27-F30 PolarHBondContact O-N 2.78Å; F28-F30 WeakPolarHBondContact O-CD2 3.29Å; F28-F30 PolarHBondContact O-N 3.08Å; F30-S50 WeakPolarHBondContact CA-O 3.36Å; F30-I51 HydrophobicContact CD1-CG1 4.3Å; F30-I51 HydrophobicContact CE1-CB 4.34Å; F30-I51 HydrophobicContact CE1-CG1 4.16Å; F30-I51 HydrophobicContact CE1-CG2 3.85Å; F30-I51 HydrophobicContact CZ-CG2 4.27Å; F30-P52 HydrophobicContact CD2-CG 3.79Å; F30-P52 HydrophobicContact CE2-CG 3.78Å; F30-P52 HydrophobicContact CG-CG 4.45Å; F30-P52 HydrophobicContact CZ-CG 4.41Å; F30-L119 HydrophobicContact CD1-CB 3.96Å; F30-L119 HydrophobicContact CE1-CB 4.01Å; F30-L120 HydrophobicContact CE2-CD2 4.19Å; F30-L120 HydrophobicContact CZ-CD2 3.87Å; F30-Q123 HydrophobicContact CE1-CB 4.23Å; F30-Q123 HydrophobicContact CZ-CB 3.89Å; F30-Q123 HydrophobicContact CZ-CG 4.05Å
31V98.1Very high97.2Very high47 Ų4782 Ų8229%0.28543%0.43SS..EExtended strand (participates in β ladder)trans-124.5136.5170.9-179.10000108.6K33 C49 S50V31-K33 HydrophobicContact CG1-CD 4.03Å; V31-K33 HydrophobicContact CG1-CG 4.05Å; V31-C49 CarbonylContact O-C 3.56Å; V31-C49 WeakPolarHBondContact O-CA 3.34Å; V31-C49 WeakPolarHBondContact O-CB 3.18Å; V31-S50 PolarHBondContact N-O 2.93Å; V31-S50 PolarHBondContact O-N 3Å
32A98.6Very high97.1Very high5 Ų582.6 Ų82.64%0.04143%0.425CS..EExtended strand (participates in β ladder)trans-145.8117164.300000108.4W22 W47 I115 L119W22-A32 HydrophobicContact CD2-CB 3.74Å; W22-A32 VanDerWaalsContact CE2-CB 3.48Å; W22-A32 HydrophobicContact CE3-CB 3.99Å; W22-A32 HydrophobicContact CG-CB 4.41Å; W22-A32 HydrophobicContact CH2-CB 3.84Å; W22-A32 HydrophobicContact CZ2-CB 3.57Å; W22-A32 HydrophobicContact CZ3-CB 4.01Å; A32-W47 HydrophobicContact CB-CE3 3.97Å; A32-W47 HydrophobicContact CB-CZ3 4.18Å; A32-I115 HydrophobicContact CB-CG2 4.04Å; A32-L119 HydrophobicContact CB-CD1 3.82Å
33K97.9Very high97.1Very high134 Ų13483.4 Ų83.458%0.58343%0.431SS*.EExtended strand (participates in β ladder)trans-139.6132.3-176.9-65.4176.5-177.8170.20109.9V31 W47 N48V31-K33 HydrophobicContact CG1-CD 4.03Å; V31-K33 HydrophobicContact CG1-CG 4.05Å; K33-W47 CarbonylContact O-C 3.52Å; K33-W47 VanDerWaalsContact O-CA 3.32Å; K33-W47 WeakPolarHBondContact O-CA 3.4Å; K33-N48 PolarHBondContact N-O 3.4Å; K33-N48 PolarHBondContact O-N 3.13Å
34P98.5Very high97.1Very high16 Ų1676.3 Ų76.310%0.10441%0.406CS..EExtended strand (participates in β ladder)trans-55.8146.3168.4-2029000111R19 L42 D43 L44 W47R19-P34 HydrophobicContact CG-CG 4.44Å; P34-L42 HydrophobicContact CB-CB 4.38Å; P34-L42 HydrophobicContact CB-CD2 4.48Å; P34-D43 WeakPolarHBondContact CB-O 3.41Å; P34-L44 HydrophobicContact CB-CD2 3.9Å; P34-L44 HydrophobicContact CG-CD2 3.62Å; P34-W47 HydrophobicContact CG-CD2 4.08Å; P34-W47 HydrophobicContact CG-CE3 4.34Å; P34-W47 HydrophobicContact CG-CH2 4.19Å; P34-W47 HydrophobicContact CG-CZ2 3.87Å; P34-W47 HydrophobicContact CG-CZ3 4.39Å
35M98Very high97.2Very high46 Ų4668.2 Ų68.223%0.22737%0.372CS..EExtended strand (participates in β ladder)trans-68.2165.3171.4-73.5-166.361.800110.6L42 D43 T46M35-L42 WeakPolarHBondContact O-CA 3.29Å; M35-D43 HydrophobicContact CB-CB 4.3Å; M35-D43 PolarHBondContact N-O 3.3Å; M35-D43 PolarHBondContact O-N 3.17Å; M35-T46 WeakPolarHBondContact CB-O 3.28Å; M35-T46 HydrophobicContact CG-CG2 4.07Å; M35-T46 PolarHBondContact N-O 3.21Å; M35-T46 HydrophobicContact SD-CG2 3.43Å; M35-T46 WeakPolarHBondContact SD-CG2 3.31Å
36K97Very high97.2Very high158 Ų15864.8 Ų64.869%0.68735%0.354SS*.EExtended strand (participates in β ladder)trans-108.5135.3172.4-68.1-176.2177.5-1750109.3S41 L42K36-S41 CarbonylContact C-O 3.57Å; K36-S41 VanDerWaalsContact CA-O 3.31Å; K36-S41 WeakPolarHBondContact CA-O 3.44Å; K36-L42 HydrophobicContact CG-CD2 4.17Å
37N95.3Very high97.3Very high63 Ų6361 Ų6134%0.33734%0.336SS..  trans-70.4163.9166.6-68.4-43.5000110.5D39 G40 S41N37-D39 VanDerWaalsContact CB-OD1 3.23Å; N37-D39 WeakPolarHBondContact CB-OD1 3.13Å; N37-D39 PolarHBondContact O-N 3.24Å; N37-D39 VanDerWaalsContact O-N 3.16Å; N37-G40 PolarHBondContact O-N 3.38Å; N37-S41 WeakPolarHBondContact CB-OG 3.48Å; N37-S41 PolarHBondContact N-O 2.76Å; N37-S41 PolarHBondContact ND2-OG 2.93Å
38P96Very high97.4Very high145 Ų14563.2 Ų63.294%0.94235%0.347SS*.THydrogen-bonded Turntrans-56.3-29177.3-27.736.4000114.5G40P38-G40 VanDerWaalsContact C-N 3.26Å; P38-G40 PolarHBondContact O-N 3.42Å
39D96.4Very high97.5Very high127 Ų12753.9 Ų53.968%0.67931%0.306SS*.THydrogen-bonded Turntrans-80.7-0.9177.270-5.9000113.9N37 S41N37-D39 VanDerWaalsContact CB-OD1 3.23Å; N37-D39 WeakPolarHBondContact CB-OD1 3.13Å; N37-D39 PolarHBondContact O-N 3.24Å; N37-D39 VanDerWaalsContact O-N 3.16Å; D39-S41 VanDerWaalsContact C-N 3.33Å; D39-S41 VanDerWaalsContact OD1-CB 3.23Å; D39-S41 WeakPolarHBondContact OD1-CB 3.39Å; D39-S41 PolarHBondContact OD1-N 2.94Å; D39-S41 PolarHBondContact OD1-OG 2.91Å; D39-S41 PolarHBondContact OD2-OG 3.44Å
40G95.3Very high97.6Very high48 Ų4853.4 Ų53.450%0.49530%0.298SS..SBendtrans85.8-5.4-178.700000115.1N37 P38N37-G40 PolarHBondContact O-N 3.38Å; P38-G40 VanDerWaalsContact C-N 3.26Å; P38-G40 PolarHBondContact O-N 3.42Å
41S96.2Very high97.6Very high49 Ų4953 Ų5334%0.34330%0.296SS..  trans-66.2160.517170.40000111.2K36 N37 D39K36-S41 CarbonylContact C-O 3.57Å; K36-S41 VanDerWaalsContact CA-O 3.31Å; K36-S41 WeakPolarHBondContact CA-O 3.44Å; N37-S41 WeakPolarHBondContact CB-OG 3.48Å; N37-S41 PolarHBondContact N-O 2.76Å; N37-S41 PolarHBondContact ND2-OG 2.93Å; D39-S41 VanDerWaalsContact C-N 3.33Å; D39-S41 VanDerWaalsContact OD1-CB 3.23Å; D39-S41 WeakPolarHBondContact OD1-CB 3.39Å; D39-S41 PolarHBondContact OD1-N 2.94Å; D39-S41 PolarHBondContact OD1-OG 2.91Å; D39-S41 PolarHBondContact OD2-OG 3.44Å
42L97Very high97.6Very high69 Ų6951.5 Ų51.536%0.36129%0.287SS..EExtended strand (participates in β ladder)trans-87.7127.8179.6-63.4179.1000110.5P34 M35 K36 L44P34-L42 HydrophobicContact CB-CB 4.38Å; P34-L42 HydrophobicContact CB-CD2 4.48Å; M35-L42 WeakPolarHBondContact O-CA 3.29Å; K36-L42 HydrophobicContact CG-CD2 4.17Å; L42-L44 HydrophobicContact CB-CD2 4.28Å; L42-L44 PolarHBondContact O-N 3.05Å
43D97.9Very high97.6Very high38 Ų3851.9 Ų51.920%0.20329%0.292CS..EExtended strand (participates in β ladder)trans-83.999.3161.6175.410.9000108.3P34 M35 M45 T46P34-D43 WeakPolarHBondContact CB-O 3.41Å; M35-D43 HydrophobicContact CB-CB 4.3Å; M35-D43 PolarHBondContact N-O 3.3Å; M35-D43 PolarHBondContact O-N 3.17Å; D43-M45 PolarHBondContact O-N 3.45Å; D43-M45 WeakPolarHBondContact OD1-CA 3.43Å; D43-M45 WeakPolarHBondContact OD1-CB 3.44Å; D43-M45 PolarHBondContact OD1-N 2.85Å; D43-T46 PolarHBondContact OD1-N 3.16Å; D43-T46 WeakPolarHBondContact OD2-CB 3.48Å; D43-T46 PolarHBondContact OD2-OG1 2.67Å
44L98.1Very high97.6Very high28 Ų2848.1 Ų48.115%0.14728%0.276CS..EExtended strand (participates in β ladder)trans-74.2-13.5176.6-64.8-177.4000112.7L12 L15 A16 P34 L42 W47L12-L44 HydrophobicContact CD2-CB 3.81Å; L12-L44 HydrophobicContact CD2-CD1 4.32Å; L15-L44 HydrophobicContact CB-CB 4.16Å; L15-L44 HydrophobicContact CD1-CB 4.48Å; L15-L44 VanDerWaalsContact CD1-O 3.31Å; L15-L44 WeakPolarHBondContact CD1-O 3.33Å; A16-L44 HydrophobicContact CB-CD1 4.38Å; P34-L44 HydrophobicContact CB-CD2 3.9Å; P34-L44 HydrophobicContact CG-CD2 3.62Å; L42-L44 HydrophobicContact CB-CD2 4.28Å; L42-L44 PolarHBondContact O-N 3.05Å; L44-W47 VanDerWaalsContact O-CD1 3.27Å; L44-W47 PolarHBondContact O-NE1 3.12Å
45M98.2Very high97.5Very high22 Ų2256.2 Ų56.211%0.10831%0.309CS..EExtended strand (participates in β ladder)trans-85.2-11.9179.8-57.4-57.3-77.600112.5A11 L12 L15 D43 F70 K71A11-M45 HydrophobicContact CB-CE 4.17Å; A11-M45 HydrophobicContact CB-SD 4.27Å; L12-M45 HydrophobicContact CD2-CG 4.09Å; L12-M45 HydrophobicContact CD2-SD 3.89Å; L12-M45 HydrophobicContact CG-SD 4.49Å; L15-M45 HydrophobicContact CD1-SD 3.5Å; L15-M45 VanDerWaalsContact CD1-SD 3.5Å; D43-M45 PolarHBondContact O-N 3.45Å; D43-M45 WeakPolarHBondContact OD1-CA 3.43Å; D43-M45 WeakPolarHBondContact OD1-CB 3.44Å; D43-M45 PolarHBondContact OD1-N 2.85Å; M45-F70 HydrophobicContact CE-CB 3.98Å; M45-F70 WeakPolarHBondContact CE-O 3.47Å; M45-F70 WeakPolarHBondContact O-CD2 3.42Å; M45-F70 PolarHBondContact O-N 3.06Å; M45-F70 HydrophobicContact SD-CB 4.29Å; M45-K71 VanDerWaalsContact CE-O 3.3Å; M45-K71 WeakPolarHBondContact CE-O 3.36Å
46T98.7Very high97.4Very high23 Ų2357.3 Ų57.314%0.14133%0.333CS..EExtended strand (participates in β ladder)trans-130.9125.5177.1-45.70000111.8M35 D43 R67 M68 Y69M35-T46 WeakPolarHBondContact CB-O 3.28Å; M35-T46 HydrophobicContact CG-CG2 4.07Å; M35-T46 PolarHBondContact N-O 3.21Å; M35-T46 HydrophobicContact SD-CG2 3.43Å; M35-T46 WeakPolarHBondContact SD-CG2 3.31Å; D43-T46 PolarHBondContact OD1-N 3.16Å; D43-T46 WeakPolarHBondContact OD2-CB 3.48Å; D43-T46 PolarHBondContact OD2-OG1 2.67Å; T46-R67 VanDerWaalsContact CG2-CD 3.44Å; T46-R67 HydrophobicContact CG2-CG 3.68Å; T46-M68 WeakPolarHBondContact CA-O 3.48Å; T46-Y69 HydrophobicContact CG2-CD1 3.9Å; T46-Y69 HydrophobicContact CG2-CE1 4.01Å
47W98.8Very high97.5Very high1 Ų151.8 Ų51.80%0.00431%0.312CS..EExtended strand (participates in β ladder)trans-123.2134.6-176.8-67.351.7000112.2L15 R19 A32 K33 P34 L44 R67 M68 F70 I115L15-W47 HydrophobicContact CD2-CZ2 4.33Å; R19-W47 HydrophobicContact CB-CH2 3.64Å; R19-W47 HydrophobicContact CB-CZ2 4.16Å; R19-W47 HydrophobicContact CG-CH2 4.13Å; A32-W47 HydrophobicContact CB-CE3 3.97Å; A32-W47 HydrophobicContact CB-CZ3 4.18Å; K33-W47 CarbonylContact O-C 3.52Å; K33-W47 VanDerWaalsContact O-CA 3.32Å; K33-W47 WeakPolarHBondContact O-CA 3.4Å; P34-W47 HydrophobicContact CG-CD2 4.08Å; P34-W47 HydrophobicContact CG-CE3 4.34Å; P34-W47 HydrophobicContact CG-CH2 4.19Å; P34-W47 HydrophobicContact CG-CZ2 3.87Å; P34-W47 HydrophobicContact CG-CZ3 4.39Å; L44-W47 VanDerWaalsContact O-CD1 3.27Å; L44-W47 PolarHBondContact O-NE1 3.12Å; W47-R67 WeakPolarHBondContact O-CA 3.33Å; W47-R67 WeakPolarHBondContact O-CG 3.44Å; W47-M68 HydrophobicContact CB-CB 4.25Å; W47-M68 PolarHBondContact N-O 3.19Å; W47-M68 PolarHBondContact O-N 3.39Å; W47-F70 AromaticContact CD1-CD2 3.84Å; W47-F70 AromaticContact CD1-CE2 3.41Å; W47-F70 VanDerWaalsContact CD1-CE2 3.41Å; W47-F70 AromaticContact CG-CE2 3.95Å; W47-F70 HydrophobicContact CG-CE2 3.95Å; W47-F70 AromaticContact NE1-CE2 3.72Å; W47-I115 HydrophobicContact CD2-CD1 4.03Å; W47-I115 HydrophobicContact CE3-CD1 3.94Å; W47-I115 HydrophobicContact CH2-CD1 3.6Å; W47-I115 HydrophobicContact CZ2-CD1 3.72Å; W47-I115 HydrophobicContact CZ3-CD1 3.74Å
48N98.5Very high97.6Very high72 Ų7250.5 Ų50.539%0.38531%0.305SS..EExtended strand (participates in β ladder)trans-88.3122.7167-73.9-29.7000109.5K33K33-N48 PolarHBondContact N-O 3.4Å; K33-N48 PolarHBondContact O-N 3.13Å
49C98.7Very high97.7Very high3 Ų343.8 Ų43.82%0.0226%0.261CS..EExtended strand (participates in β ladder)trans-124.6156.8-178.5-54.10000111.2V31 S65 L66 M68 L119V31-C49 CarbonylContact O-C 3.56Å; V31-C49 WeakPolarHBondContact O-CA 3.34Å; V31-C49 WeakPolarHBondContact O-CB 3.18Å; C49-S65 WeakPolarHBondContact O-CA 3.49Å; C49-L66 WeakPolarHBondContact CA-O 3.41Å; C49-L66 HydrophobicContact CB-CD2 4.23Å; C49-L66 WeakPolarHBondContact CB-O 3.34Å; C49-L66 PolarHBondContact N-O 3.43Å; C49-L66 PolarHBondContact O-N 3.3Å; C49-M68 VanDerWaalsContact SG-SD 3.64Å; C49-L119 HydrophobicContact CB-CD1 4.18Å; C49-L119 HydrophobicContact CB-CD2 3.93Å
50S98.4Very high97.8Very high19 Ų1942.5 Ų42.513%0.13325%0.251CS..EExtended strand (participates in β ladder)trans-139.5134.5172.1-51.20000109.7F30 V31 F64F30-S50 WeakPolarHBondContact CA-O 3.36Å; V31-S50 PolarHBondContact N-O 2.93Å; V31-S50 PolarHBondContact O-N 3Å; S50-F64 WeakPolarHBondContact CA-O 3.43Å
51I98.7Very high97.9Very high0 Ų041.4 Ų41.40%024%0.24CC..EExtended strand (participates in β ladder)trans-116.9120.7-177.5-60.7176.4000108.3F30 F64 F83 L119 I122 Q123F30-I51 HydrophobicContact CD1-CG1 4.3Å; F30-I51 HydrophobicContact CE1-CB 4.34Å; F30-I51 HydrophobicContact CE1-CG1 4.16Å; F30-I51 HydrophobicContact CE1-CG2 3.85Å; F30-I51 HydrophobicContact CZ-CG2 4.27Å; I51-F64 PolarHBondContact N-O 2.63Å; I51-F64 WeakPolarHBondContact O-CD2 3.4Å; I51-F64 PolarHBondContact O-N 3.17Å; I51-F83 HydrophobicContact CD1-CE1 4.45Å; I51-F83 HydrophobicContact CD1-CZ 4.48Å; I51-L119 HydrophobicContact CD1-CD2 3.9Å; I51-L119 HydrophobicContact CG1-CD2 4.09Å; I51-I122 HydrophobicContact CD1-CB 3.75Å; I51-I122 HydrophobicContact CD1-CG2 3.4Å; I51-Q123 HydrophobicContact CG2-CB 3.59Å; I51-Q123 HydrophobicContact CG2-CG 3.69Å
52P98.2Very high98Very high15 Ų1539.1 Ų39.110%0.09722%0.224CC..EExtended strand (participates in β ladder)trans-74.6144.917530.3-32.5000110.4F30 L63 Q123F30-P52 HydrophobicContact CD2-CG 3.79Å; F30-P52 HydrophobicContact CE2-CG 3.78Å; F30-P52 HydrophobicContact CG-CG 4.45Å; F30-P52 HydrophobicContact CZ-CG 4.41Å; P52-L63 HydrophobicContact CB-CD1 4.32Å; P52-Q123 PolarHBondContact O-NE2 2.88Å
53G98.2Very high98.1Very high14 Ų1437.3 Ų37.314%0.14421%0.214CC..PPolyproline II helixtrans-67.3139.4165.500000111.5W59 G62G53-W59 WeakPolarHBondContact CA-O 3.48Å; G53-G62 PolarHBondContact N-O 3.43Å
54K97.3Very high98.1Very high54 Ų5435.6 Ų35.624%0.23521%0.205CC..PPolyproline II helixtrans-71.6148-179.5-65.9-169-157.6139.70111T57 E60 Q123 D124 D127K54-T57 HydrophobicContact CB-CG2 3.73Å; K54-T57 PolarHBondContact O-N 2.82Å; K54-T57 PolarHBondContact O-OG1 3.37Å; K54-E60 WeakPolarHBondContact O-CA 3.39Å; K54-E60 WeakPolarHBondContact O-CB 3.49Å; K54-Q123 HydrophobicContact CD-CG 4.45Å; K54-Q123 VanDerWaalsContact CG-CD 3.41Å; K54-Q123 HydrophobicContact CG-CG 3.87Å; K54-D124 IonicContact NZ-OD1 2.77Å; K54-D124 PolarHBondContact NZ-OD1 3.36Å; K54-D127 WeakPolarHBondContact CD-OD2 3.39Å; K54-D127 VanDerWaalsContact CE-OD2 3.24Å; K54-D127 WeakPolarHBondContact CE-OD2 3.22Å; K54-D127 IonicContact NZ-OD2 3.24Å; K54-D127 PolarHBondContact NZ-OD2 3.39Å
55K96Very high98.1Very high186 Ų18637 Ų3781%0.80922%0.217SC*.THydrogen-bonded Turntrans-63.2138.4172.4-173.2178.2-176.9179.20110.3T57K55-T57 VanDerWaalsContact C-N 3.32Å
56G97Very high98.1Very high70 Ų7036.1 Ų36.172%0.72221%0.213SC*.THydrogen-bonded Turntrans79.69.5-179.700000114.3E60G56-E60 WeakPolarHBondContact CA-OE2 3.33Å; G56-E60 PolarHBondContact N-OE2 2.78Å
57T98.1Very high98.1Very high41 Ų4138.1 Ų38.125%0.25222%0.218SC..SBendtrans-116.3169.6179.888.90000111.7K54 K55 W59 E60 D127K54-T57 HydrophobicContact CB-CG2 3.73Å; K54-T57 PolarHBondContact O-N 2.82Å; K54-T57 PolarHBondContact O-OG1 3.37Å; K55-T57 VanDerWaalsContact C-N 3.32Å; T57-W59 PolarHBondContact O-N 2.91Å; T57-W59 VanDerWaalsContact O-N 3.13Å; T57-W59 PolarHBondContact OG1-N 3.41Å; T57-E60 WeakPolarHBondContact O-CB 3.32Å; T57-E60 PolarHBondContact O-N 2.82Å; T57-E60 VanDerWaalsContact O-N 3.16Å; T57-D127 WeakPolarHBondContact CB-OD1 3.12Å; T57-D127 WeakPolarHBondContact CG2-OD1 3.38Å; T57-D127 PolarHBondContact OG1-OD1 2.85Å
58L98.2Very high98.1Very high37 Ų3738.1 Ų38.119%0.19422%0.218CC..THydrogen-bonded Turntrans-63.1-17.2177.9-59.1171.2000113D151 V154 K155L58-D151 HydrophobicContact CD1-CB 4.09Å; L58-D151 WeakPolarHBondContact CD1-OD1 3.3Å; L58-D151 HydrophobicContact CD2-CB 4Å; L58-V154 HydrophobicContact CB-CB 4.24Å; L58-V154 HydrophobicContact CB-CG1 3.56Å; L58-V154 HydrophobicContact CD1-CB 4.42Å; L58-V154 HydrophobicContact CD1-CG1 4.37Å; L58-K155 HydrophobicContact CB-CG 4.48Å; L58-K155 HydrophobicContact CD2-CD 4.24Å; L58-K155 HydrophobicContact CD2-CG 3.99Å
59W98.3Very high98.1Very high3 Ų338 Ų381%0.01121%0.213CC..THydrogen-bonded Turntrans-94.1-8.7-177.9-57.396.6000112.7G53 T57 G61 G62 F64 L87 H89 L126 V154 Q157G53-W59 WeakPolarHBondContact CA-O 3.48Å; T57-W59 PolarHBondContact O-N 2.91Å; T57-W59 VanDerWaalsContact O-N 3.13Å; T57-W59 PolarHBondContact OG1-N 3.41Å; W59-G61 PolarHBondContact O-N 3.19Å; W59-G62 PolarHBondContact O-N 3.45Å; W59-F64 HydrophobicContact CB-CE2 4.03Å; W59-F64 HydrophobicContact CB-CZ 4.21Å; W59-F64 HydrophobicContact CD2-CE2 4.48Å; W59-F64 HydrophobicContact CD2-CZ 4.36Å; W59-F64 AromaticContact CE3-CE1 3.81Å; W59-F64 HydrophobicContact CE3-CE1 3.81Å; W59-F64 AromaticContact CE3-CE2 3.8Å; W59-F64 HydrophobicContact CE3-CE2 3.8Å; W59-F64 AromaticContact CE3-CZ 3.42Å; W59-F64 HydrophobicContact CE3-CZ 3.42Å; W59-F64 VanDerWaalsContact CE3-CZ 3.42Å; W59-F64 HydrophobicContact CZ3-CE1 4.09Å; W59-F64 HydrophobicContact CZ3-CZ 4.17Å; W59-L87 HydrophobicContact CH2-CD1 4.45Å; W59-L87 HydrophobicContact CZ3-CD1 4.04Å; W59-H89 HydrophobicContact CH2-CB 4.49Å; W59-H89 AromaticContact CZ2-CD2 3.81Å; W59-L126 HydrophobicContact CD2-CB 4.15Å; W59-L126 HydrophobicContact CD2-CD1 4.39Å; W59-L126 HydrophobicContact CE3-CD1 4.46Å; W59-L126 HydrophobicContact CG-CB 4.25Å; W59-L126 HydrophobicContact CH2-CD2 4.14Å; W59-L126 HydrophobicContact CZ2-CB 4.35Å; W59-L126 HydrophobicContact CZ2-CD2 4.14Å; W59-L126 HydrophobicContact CZ3-CD2 4.42Å; W59-L126 VanDerWaalsContact NE1-C 3.32Å; W59-L126 PolarHBondContact NE1-O 2.67Å; W59-V154 HydrophobicContact CD2-CG1 3.67Å; W59-V154 HydrophobicContact CE3-CG1 4.03Å; W59-V154 HydrophobicContact CG-CG1 4.26Å; W59-V154 HydrophobicContact CH2-CG1 3.94Å; W59-V154 HydrophobicContact CH2-CG2 4.47Å; W59-V154 HydrophobicContact CZ2-CB 4.47Å; W59-V154 HydrophobicContact CZ2-CG1 3.49Å; W59-V154 VanDerWaalsContact CZ2-CG1 3.49Å; W59-V154 HydrophobicContact CZ2-CG2 4.1Å; W59-V154 HydrophobicContact CZ3-CG1 4.19Å; W59-Q157 VanDerWaalsContact CH2-NE2 3.28Å
60E97.8Very high98.1Very high101 Ų10138.6 Ų38.647%0.47222%0.215SC..THydrogen-bonded Turntrans-48.4137.3-179-176.5170.9179.500111.5K54 G56 T57 G62K54-E60 WeakPolarHBondContact O-CA 3.39Å; K54-E60 WeakPolarHBondContact O-CB 3.49Å; G56-E60 WeakPolarHBondContact CA-OE2 3.33Å; G56-E60 PolarHBondContact N-OE2 2.78Å; T57-E60 WeakPolarHBondContact O-CB 3.32Å; T57-E60 PolarHBondContact O-N 2.82Å; T57-E60 VanDerWaalsContact O-N 3.16Å; E60-G62 PolarHBondContact O-N 3.4Å
61G97.5Very high98.1Very high25 Ų2543.2 Ų43.226%0.25823%0.233SC..THydrogen-bonded Turntrans86.3-18.3-178.600000114.7W59 N163W59-G61 PolarHBondContact O-N 3.19Å; G61-N163 WeakPolarHBondContact O-CB 3.42Å; G61-N163 PolarHBondContact O-N 3.18Å
62G98.4Very high98.1Very high1 Ų144 Ų441%0.0124%0.237CC..BIsolated β-bridgetrans-82.8156177.900000114.3G53 W59 E60 F161G53-G62 PolarHBondContact N-O 3.43Å; W59-G62 PolarHBondContact O-N 3.45Å; E60-G62 PolarHBondContact O-N 3.4Å; G62-F161 CarbonylContact C-O 3.49Å; G62-F161 WeakPolarHBondContact CA-O 3.33Å
63L98.5Very high98Very high30 Ų3047.3 Ų47.316%0.15725%0.252CS..EExtended strand (participates in β ladder)trans-133112.5168.9-17573.5000109.3P52 F161 N163P52-L63 HydrophobicContact CB-CD1 4.32Å; L63-F161 PolarHBondContact N-O 3.3Å; L63-N163 HydrophobicContact CB-CB 3.75Å
64F98.7Very high98Very high2 Ų246.8 Ų46.81%0.00925%0.245CC..EExtended strand (participates in β ladder)trans-104.1118.3-169.4-48.8-71.6000111.2S50 I51 W59 F83 L87 L126 A158 F161S50-F64 WeakPolarHBondContact CA-O 3.43Å; I51-F64 PolarHBondContact N-O 2.63Å; I51-F64 WeakPolarHBondContact O-CD2 3.4Å; I51-F64 PolarHBondContact O-N 3.17Å; W59-F64 HydrophobicContact CB-CE2 4.03Å; W59-F64 HydrophobicContact CB-CZ 4.21Å; W59-F64 HydrophobicContact CD2-CE2 4.48Å; W59-F64 HydrophobicContact CD2-CZ 4.36Å; W59-F64 AromaticContact CE3-CE1 3.81Å; W59-F64 HydrophobicContact CE3-CE1 3.81Å; W59-F64 AromaticContact CE3-CE2 3.8Å; W59-F64 HydrophobicContact CE3-CE2 3.8Å; W59-F64 AromaticContact CE3-CZ 3.42Å; W59-F64 HydrophobicContact CE3-CZ 3.42Å; W59-F64 VanDerWaalsContact CE3-CZ 3.42Å; W59-F64 HydrophobicContact CZ3-CE1 4.09Å; W59-F64 HydrophobicContact CZ3-CZ 4.17Å; F64-F83 HydrophobicContact CB-CD1 4.14Å; F64-F83 HydrophobicContact CB-CE1 3.81Å; F64-L87 HydrophobicContact CB-CD1 4.04Å; F64-L87 HydrophobicContact CD1-CD1 3.99Å; F64-L87 HydrophobicContact CD1-CD2 3.79Å; F64-L87 HydrophobicContact CG-CD1 3.99Å; F64-L126 HydrophobicContact CD2-CD1 3.94Å; F64-L126 HydrophobicContact CE2-CD1 4.33Å; F64-A158 HydrophobicContact CZ-CB 4.22Å; F64-F161 HydrophobicContact CD1-CB 4.08Å; F64-F161 AromaticContact CD1-CD2 3.98Å; F64-F161 HydrophobicContact CD1-CD2 3.98Å; F64-F161 HydrophobicContact CD1-CG 4.34Å; F64-F161 HydrophobicContact CE1-CB 3.94Å; F64-F161 AromaticContact CE1-CD2 3.97Å; F64-F161 HydrophobicContact CE1-CD2 3.97Å; F64-F161 HydrophobicContact CE1-CG 4.41Å
65S98.5Very high98Very high58 Ų5845.1 Ų45.141%0.40624%0.24SC..EExtended strand (participates in β ladder)trans-82.1135.7-179.4-68.10000111.6C49 F83 E84C49-S65 WeakPolarHBondContact O-CA 3.49Å; S65-F83 WeakPolarHBondContact O-CA 3.38Å; S65-F83 WeakPolarHBondContact O-CD1 3.42Å; S65-E84 WeakPolarHBondContact CB-O 3.46Å; S65-E84 PolarHBondContact O-N 3.03Å
66L98.5Very high98.1Very high4 Ų441 Ų412%0.02123%0.231CC..EExtended strand (participates in β ladder)trans-141.8140.6-178.7172.4134.4000110.3C49 M68 C81 K82 F83 V98 L119 I122C49-L66 WeakPolarHBondContact CA-O 3.41Å; C49-L66 HydrophobicContact CB-CD2 4.23Å; C49-L66 WeakPolarHBondContact CB-O 3.34Å; C49-L66 PolarHBondContact N-O 3.43Å; C49-L66 PolarHBondContact O-N 3.3Å; L66-M68 HydrophobicContact CD2-CG 3.57Å; L66-C81 HydrophobicContact CD1-CB 3.89Å; L66-C81 HydrophobicContact CD2-CB 4.01Å; L66-C81 HydrophobicContact CG-CB 4.37Å; L66-K82 CarbonylContact C-O 3.57Å; L66-K82 VanDerWaalsContact CA-O 3.26Å; L66-K82 WeakPolarHBondContact CA-O 3.49Å; L66-K82 WeakPolarHBondContact CG-O 3.34Å; L66-F83 HydrophobicContact CB-CD1 3.92Å; L66-F83 HydrophobicContact CB-CE1 4.17Å; L66-F83 HydrophobicContact CD1-CD1 4.03Å; L66-F83 HydrophobicContact CD1-CD2 4.12Å; L66-F83 HydrophobicContact CD1-CE1 4.06Å; L66-F83 HydrophobicContact CD1-CE2 4.17Å; L66-F83 HydrophobicContact CD1-CG 4.06Å; L66-F83 HydrophobicContact CD1-CZ 4.14Å; L66-V98 HydrophobicContact CD1-CG2 3.77Å; L66-L119 HydrophobicContact CD2-CD2 4.22Å; L66-I122 HydrophobicContact CD1-CD1 4.17Å
67R98.7Very high98.1Very high65 Ų6538.4 Ų38.425%0.24520%0.201CC..EExtended strand (participates in β ladder)trans-99.5133.3169.4-159.3167.6-53.5-17812.7110.9T46 W47 Y69 C81 K82 E84T46-R67 VanDerWaalsContact CG2-CD 3.44Å; T46-R67 HydrophobicContact CG2-CG 3.68Å; W47-R67 WeakPolarHBondContact O-CA 3.33Å; W47-R67 WeakPolarHBondContact O-CG 3.44Å; R67-Y69 HydrophobicContact CB-CE2 3.87Å; R67-Y69 VanDerWaalsContact CD-CZ 3.45Å; R67-Y69 WeakPolarHBondContact CD-OH 3.34Å; R67-Y69 HydrophobicContact CG-CE1 3.99Å; R67-Y69 HydrophobicContact CG-CE2 3.98Å; R67-C81 WeakPolarHBondContact O-CA 3.28Å; R67-K82 PolarHBondContact N-O 3.43Å; R67-K82 PolarHBondContact O-N 3.39Å; R67-E84 IonicContact CZ-OE2 3.35Å; R67-E84 IonicContact NE-OE2 3.33Å; R67-E84 PolarHBondContact NE-OE2 3.43Å; R67-E84 IonicContact NH2-OE2 2.78Å; R67-E84 PolarHBondContact NH2-OE2 3.06Å
68M98.8Very high98.1Very high0 Ų037.2 Ų37.20%019%0.194CC..EExtended strand (participates in β ladder)trans-103.6133.6169.4-57.3179.368.400109.3T46 W47 C49 L66 F70 P79 K80 I115 I118 L119T46-M68 WeakPolarHBondContact CA-O 3.48Å; W47-M68 HydrophobicContact CB-CB 4.25Å; W47-M68 PolarHBondContact N-O 3.19Å; W47-M68 PolarHBondContact O-N 3.39Å; C49-M68 VanDerWaalsContact SG-SD 3.64Å; L66-M68 HydrophobicContact CD2-CG 3.57Å; M68-F70 HydrophobicContact CB-CE2 3.92Å; M68-F70 HydrophobicContact CB-CZ 4.29Å; M68-F70 HydrophobicContact CE-CE1 4.37Å; M68-F70 HydrophobicContact CE-CE2 4.47Å; M68-F70 HydrophobicContact CE-CZ 3.73Å; M68-F70 HydrophobicContact SD-CZ 4.49Å; M68-P79 HydrophobicContact CB-CB 4.47Å; M68-P79 HydrophobicContact CE-CB 3.97Å; M68-P79 HydrophobicContact CE-CG 3.48Å; M68-P79 VanDerWaalsContact CE-CG 3.48Å; M68-K80 CarbonylContact C-O 3.54Å; M68-K80 WeakPolarHBondContact CA-O 3.34Å; M68-I115 HydrophobicContact CE-CG1 4.28Å; M68-I115 HydrophobicContact CE-CG2 4.38Å; M68-I115 HydrophobicContact SD-CG2 3.96Å; M68-I118 HydrophobicContact CE-CB 4.43Å; M68-I118 HydrophobicContact CE-CD1 3.86Å; M68-I118 HydrophobicContact CE-CG2 4.03Å; M68-L119 HydrophobicContact SD-CD2 4.19Å; M68-L119 HydrophobicContact SD-CG 4.46Å
69Y98.7Very high98.1Very high71 Ų7135.5 Ų35.528%0.27819%0.185SC..EExtended strand (participates in β ladder)trans-120.9119.3177.4-52.8-93000109T46 R67 P79 K80 K82T46-Y69 HydrophobicContact CG2-CD1 3.9Å; T46-Y69 HydrophobicContact CG2-CE1 4.01Å; R67-Y69 HydrophobicContact CB-CE2 3.87Å; R67-Y69 VanDerWaalsContact CD-CZ 3.45Å; R67-Y69 WeakPolarHBondContact CD-OH 3.34Å; R67-Y69 HydrophobicContact CG-CE1 3.99Å; R67-Y69 HydrophobicContact CG-CE2 3.98Å; Y69-P79 CarbonylContact O-C 3.5Å; Y69-P79 WeakPolarHBondContact O-CA 3.3Å; Y69-K80 HydrophobicContact CD2-CB 4.46Å; Y69-K80 PolarHBondContact N-O 2.99Å; Y69-K80 PolarHBondContact O-N 3.37Å; Y69-K82 HydrophobicContact CE2-CB 4.13Å; Y69-K82 HydrophobicContact CE2-CD 4.41Å
70F98.6Very high98.1Very high14 Ų1440.9 Ų40.96%0.06121%0.209CC..  trans-96.2145176.5-60.3-90.4000109.1L15 M45 W47 M68 Y74 P79 I115L15-F70 HydrophobicContact CD1-CB 4.14Å; L15-F70 HydrophobicContact CD1-CD2 4.46Å; L15-F70 HydrophobicContact CD1-CG 4.13Å; L15-F70 HydrophobicContact CD2-CD1 3.74Å; L15-F70 HydrophobicContact CD2-CD2 3.85Å; L15-F70 HydrophobicContact CD2-CE1 3.66Å; L15-F70 HydrophobicContact CD2-CE2 3.82Å; L15-F70 HydrophobicContact CD2-CG 3.83Å; L15-F70 HydrophobicContact CD2-CZ 3.71Å; M45-F70 HydrophobicContact CE-CB 3.98Å; M45-F70 WeakPolarHBondContact CE-O 3.47Å; M45-F70 WeakPolarHBondContact O-CD2 3.42Å; M45-F70 PolarHBondContact O-N 3.06Å; M45-F70 HydrophobicContact SD-CB 4.29Å; W47-F70 AromaticContact CD1-CD2 3.84Å; W47-F70 AromaticContact CD1-CE2 3.41Å; W47-F70 VanDerWaalsContact CD1-CE2 3.41Å; W47-F70 AromaticContact CG-CE2 3.95Å; W47-F70 HydrophobicContact CG-CE2 3.95Å; W47-F70 AromaticContact NE1-CE2 3.72Å; M68-F70 HydrophobicContact CB-CE2 3.92Å; M68-F70 HydrophobicContact CB-CZ 4.29Å; M68-F70 HydrophobicContact CE-CE1 4.37Å; M68-F70 HydrophobicContact CE-CE2 4.47Å; M68-F70 HydrophobicContact CE-CZ 3.73Å; M68-F70 HydrophobicContact SD-CZ 4.49Å; F70-Y74 HydrophobicContact CD1-CD1 4.06Å; F70-Y74 AromaticContact CD1-CD2 3.47Å; F70-Y74 HydrophobicContact CD1-CD2 3.47Å; F70-Y74 VanDerWaalsContact CD1-CD2 3.47Å; F70-Y74 HydrophobicContact CD1-CE1 4.14Å; F70-Y74 AromaticContact CD1-CE2 3.6Å; F70-Y74 HydrophobicContact CD1-CE2 3.6Å; F70-Y74 AromaticContact CD1-CG 3.73Å; F70-Y74 HydrophobicContact CD1-CG 3.73Å; F70-Y74 AromaticContact CD1-CZ 3.95Å; F70-Y74 AromaticContact CE1-CD2 3.96Å; F70-Y74 HydrophobicContact CE1-CD2 3.96Å; F70-Y74 HydrophobicContact CE1-CE1 4.25Å; F70-Y74 AromaticContact CE1-CE2 3.57Å; F70-Y74 HydrophobicContact CE1-CE2 3.57Å; F70-Y74 HydrophobicContact CE1-CG 4.48Å; F70-Y74 AromaticContact CE1-CZ 3.74Å; F70-P79 HydrophobicContact CD1-CB 3.64Å; F70-P79 HydrophobicContact CD1-CG 4.18Å; F70-P79 HydrophobicContact CE1-CB 3.52Å; F70-P79 HydrophobicContact CE1-CG 3.66Å; F70-P79 HydrophobicContact CE2-CB 4.41Å; F70-P79 HydrophobicContact CG-CB 4.18Å; F70-P79 HydrophobicContact CZ-CB 3.93Å; F70-P79 HydrophobicContact CZ-CG 4.16Å; F70-I115 HydrophobicContact CE2-CD1 4.45Å; F70-I115 HydrophobicContact CZ-CD1 3.77Å; F70-I115 HydrophobicContact CZ-CG1 3.95Å
71K97.7Very high98.2Very high117 Ų11736.1 Ų36.151%0.50919%0.186SC..  trans-98.8158.8171-61.4-179.7-177.81720109.8M45 E73 Y74M45-K71 VanDerWaalsContact CE-O 3.3Å; M45-K71 WeakPolarHBondContact CE-O 3.36Å; K71-E73 VanDerWaalsContact CB-OE2 3.26Å; K71-E73 WeakPolarHBondContact CB-OE2 3.19Å; K71-E73 PolarHBondContact O-N 3.19Å; K71-E73 VanDerWaalsContact O-N 3.07Å; K71-Y74 WeakPolarHBondContact O-CB 3.27Å; K71-Y74 PolarHBondContact O-N 2.77Å
72P97.5Very high98.2Very high15 Ų1537.6 Ų37.610%0.09719%0.186CC..THydrogen-bonded Turntrans-52.3-27.9176.1-26.934.5000114.2Y4 A7 E8 Y74Y4-P72 HydrophobicContact CD2-CG 4.37Å; Y4-P72 HydrophobicContact CE1-CG 4.08Å; Y4-P72 HydrophobicContact CE2-CB 4.14Å; Y4-P72 HydrophobicContact CE2-CG 3.54Å; Y4-P72 WeakPolarHBondContact OH-CG 3.17Å; A7-P72 CarbonylContact C-O 3.1Å; A7-P72 HydrophobicContact CB-CB 4.42Å; E8-P72 HydrophobicContact CB-CB 4.19Å; P72-Y74 PolarHBondContact O-N 2.89Å
73E97.1Very high98.3Very high86 Ų8637.6 Ų37.640%0.40219%0.185SC..THydrogen-bonded Turntrans-77.7-0.2178.6-55.375.3-160.800113.4K71 T76 T77K71-E73 VanDerWaalsContact CB-OE2 3.26Å; K71-E73 WeakPolarHBondContact CB-OE2 3.19Å; K71-E73 PolarHBondContact O-N 3.19Å; K71-E73 VanDerWaalsContact O-N 3.07Å; E73-T76 WeakPolarHBondContact O-CA 3.39Å; E73-T76 WeakPolarHBondContact O-CB 3.26Å; E73-T76 PolarHBondContact O-N 3.18Å; E73-T76 PolarHBondContact O-OG1 3.44Å; E73-T77 HydrophobicContact CB-CG2 3.86Å; E73-T77 PolarHBondContact O-N 2.8Å
74Y98.4Very high98.2Very high2 Ų238.9 Ų38.91%0.00819%0.191CC..THydrogen-bonded Turntrans-61.2137.5174.5179.8-99.5000110.8A11 R14 L15 F70 K71 P72 T77 W109A11-Y74 WeakPolarHBondContact CA-O 3.43Å; A11-Y74 HydrophobicContact CB-CD1 4.45Å; A11-Y74 VanDerWaalsContact CB-O 3.29Å; A11-Y74 WeakPolarHBondContact CB-O 3.42Å; R14-Y74 HydrophobicContact CB-CD1 4.46Å; R14-Y74 HydrophobicContact CB-CE1 4.15Å; R14-Y74 HydrophobicContact CG-CD1 4.17Å; R14-Y74 HydrophobicContact CG-CE1 3.46Å; R14-Y74 VanDerWaalsContact CG-CE1 3.46Å; L15-Y74 HydrophobicContact CD1-CD1 4.13Å; L15-Y74 HydrophobicContact CD1-CE1 4.46Å; L15-Y74 HydrophobicContact CD2-CD1 4.12Å; L15-Y74 HydrophobicContact CD2-CE1 3.66Å; L15-Y74 HydrophobicContact CG-CD1 3.85Å; L15-Y74 HydrophobicContact CG-CE1 3.7Å; F70-Y74 HydrophobicContact CD1-CD1 4.06Å; F70-Y74 AromaticContact CD1-CD2 3.47Å; F70-Y74 HydrophobicContact CD1-CD2 3.47Å; F70-Y74 VanDerWaalsContact CD1-CD2 3.47Å; F70-Y74 HydrophobicContact CD1-CE1 4.14Å; F70-Y74 AromaticContact CD1-CE2 3.6Å; F70-Y74 HydrophobicContact CD1-CE2 3.6Å; F70-Y74 AromaticContact CD1-CG 3.73Å; F70-Y74 HydrophobicContact CD1-CG 3.73Å; F70-Y74 AromaticContact CD1-CZ 3.95Å; F70-Y74 AromaticContact CE1-CD2 3.96Å; F70-Y74 HydrophobicContact CE1-CD2 3.96Å; F70-Y74 HydrophobicContact CE1-CE1 4.25Å; F70-Y74 AromaticContact CE1-CE2 3.57Å; F70-Y74 HydrophobicContact CE1-CE2 3.57Å; F70-Y74 HydrophobicContact CE1-CG 4.48Å; F70-Y74 AromaticContact CE1-CZ 3.74Å; K71-Y74 WeakPolarHBondContact O-CB 3.27Å; K71-Y74 PolarHBondContact O-N 2.77Å; P72-Y74 PolarHBondContact O-N 2.89Å; Y74-T77 WeakPolarHBondContact CD2-O 3.4Å; Y74-W109 HydrophobicContact CD2-CH2 4.4Å; Y74-W109 HydrophobicContact CD2-CZ2 4.24Å; Y74-W109 AromaticContact CE2-CH2 3.76Å; Y74-W109 HydrophobicContact CE2-CH2 3.76Å; Y74-W109 AromaticContact CE2-CZ2 4Å; Y74-W109 HydrophobicContact CE2-CZ2 4Å
75P97.5Very high98.2Very high20 Ų2042.1 Ų42.113%0.1321%0.212CC..THydrogen-bonded Turncis-9312.98.238.3-37.6000115.4R14 T77 W109 P111R14-P75 HydrophobicContact CG-CB 4.35Å; R14-P75 HydrophobicContact CG-CG 4.27Å; R14-P75 VanDerWaalsContact NH1-CB 3.25Å; P75-T77 VanDerWaalsContact C-N 3.32Å; P75-W109 VanDerWaalsContact O-CZ2 3.24Å; P75-W109 WeakPolarHBondContact O-CZ2 3.41Å; P75-W109 PolarHBondContact O-NE1 2.73Å; P75-P111 HydrophobicContact CB-CB 4.08Å; P75-P111 HydrophobicContact CG-CB 4.07Å; P75-P111 VanDerWaalsContact O-CA 3.31Å; P75-P111 WeakPolarHBondContact O-CA 3.43Å; P75-P111 WeakPolarHBondContact O-CB 3.31Å
76T97Very high98.2Very high99 Ų9942.2 Ų42.261%0.60721%0.211SC*.THydrogen-bonded Turntrans-62.6-44.2174.3-53.40000110.2E73 W109E73-T76 WeakPolarHBondContact O-CA 3.39Å; E73-T76 WeakPolarHBondContact O-CB 3.26Å; E73-T76 PolarHBondContact O-N 3.18Å; E73-T76 PolarHBondContact O-OG1 3.44Å; T76-W109 PolarHBondContact O-NE1 2.8Å
77T97.8Very high98.2Very high16 Ų1642.2 Ų42.210%0.09821%0.211CC..SBendtrans-99147.6174.5620000111.5E73 Y74 P75 W109E73-T77 HydrophobicContact CB-CG2 3.86Å; E73-T77 PolarHBondContact O-N 2.8Å; Y74-T77 WeakPolarHBondContact CD2-O 3.4Å; P75-T77 VanDerWaalsContact C-N 3.32Å; T77-W109 WeakPolarHBondContact O-CZ2 3.19Å
78P98.3Very high98.2Very high15 Ų1540.7 Ų40.710%0.09721%0.206CC..PPolyproline II helixtrans-73.2157.7175.927.8-31.9000111.6L103 E105 W109P78-L103 WeakPolarHBondContact CG-O 3.35Å; P78-E105 HydrophobicContact CG-CG 3.96Å; P78-W109 VanDerWaalsContact CA-CE2 3.46Å; P78-W109 HydrophobicContact CB-CB 4.41Å; P78-W109 HydrophobicContact CB-CD2 3.51Å; P78-W109 HydrophobicContact CB-CE3 3.75Å; P78-W109 HydrophobicContact CB-CG 3.82Å; P78-W109 HydrophobicContact CB-CH2 4.45Å; P78-W109 HydrophobicContact CB-CZ2 4.26Å; P78-W109 HydrophobicContact CB-CZ3 4.2Å; P78-W109 HydrophobicContact CG-CB 4.45Å; P78-W109 HydrophobicContact CG-CD2 4.25Å; P78-W109 HydrophobicContact CG-CG 4.05Å
79P98.5Very high98.1Very high2 Ų240.7 Ų40.71%0.01321%0.206CC..PPolyproline II helixtrans-68.5146166.627.4-31.1000111.4M68 Y69 F70 L103 I118M68-P79 HydrophobicContact CB-CB 4.47Å; M68-P79 HydrophobicContact CE-CB 3.97Å; M68-P79 HydrophobicContact CE-CG 3.48Å; M68-P79 VanDerWaalsContact CE-CG 3.48Å; Y69-P79 CarbonylContact O-C 3.5Å; Y69-P79 WeakPolarHBondContact O-CA 3.3Å; F70-P79 HydrophobicContact CD1-CB 3.64Å; F70-P79 HydrophobicContact CD1-CG 4.18Å; F70-P79 HydrophobicContact CE1-CB 3.52Å; F70-P79 HydrophobicContact CE1-CG 3.66Å; F70-P79 HydrophobicContact CE2-CB 4.41Å; F70-P79 HydrophobicContact CG-CB 4.18Å; F70-P79 HydrophobicContact CZ-CB 3.93Å; F70-P79 HydrophobicContact CZ-CG 4.16Å; P79-L103 HydrophobicContact CG-CD2 4.31Å; P79-I118 HydrophobicContact CG-CD1 3.6Å
80K98.6Very high98.1Very high115 Ų11537.3 Ų37.350%0.519%0.193SC..EExtended strand (participates in β ladder)trans-76.6126.9162.4-176.9177.1-179.2175.90108.9M68 Y69 T97M68-K80 CarbonylContact C-O 3.54Å; M68-K80 WeakPolarHBondContact CA-O 3.34Å; Y69-K80 HydrophobicContact CD2-CB 4.46Å; Y69-K80 PolarHBondContact N-O 2.99Å; Y69-K80 PolarHBondContact O-N 3.37Å; K80-T97 VanDerWaalsContact CE-OG1 3.25Å; K80-T97 WeakPolarHBondContact CE-OG1 3.34Å; K80-T97 HydrophobicContact CG-CG2 4.23Å
81C98.8Very high98.1Very high1 Ų136.7 Ų36.71%0.00719%0.191CC..EExtended strand (participates in β ladder)trans-111.6128.6178.5-61.40000109.9L66 R67 T97 V98 L103 I122L66-C81 HydrophobicContact CD1-CB 3.89Å; L66-C81 HydrophobicContact CD2-CB 4.01Å; L66-C81 HydrophobicContact CG-CB 4.37Å; R67-C81 WeakPolarHBondContact O-CA 3.28Å; C81-T97 WeakPolarHBondContact O-CA 3.46Å; C81-V98 HydrophobicContact CB-CB 4.45Å; C81-V98 HydrophobicContact CB-CG2 4.38Å; C81-V98 PolarHBondContact O-N 3.42Å; C81-L103 HydrophobicContact CB-CD1 3.68Å; C81-I122 HydrophobicContact CB-CD1 3.94Å
82K98.7Very high98.2Very high56 Ų5631.2 Ų31.224%0.24317%0.167CC..EExtended strand (participates in β ladder)trans-136.4119.4-174.7-175.2-166.1171.2-152.30111.8L66 R67 Y69 E84 S95 G96L66-K82 CarbonylContact C-O 3.57Å; L66-K82 VanDerWaalsContact CA-O 3.26Å; L66-K82 WeakPolarHBondContact CA-O 3.49Å; L66-K82 WeakPolarHBondContact CG-O 3.34Å; R67-K82 PolarHBondContact N-O 3.43Å; R67-K82 PolarHBondContact O-N 3.39Å; Y69-K82 HydrophobicContact CE2-CB 4.13Å; Y69-K82 HydrophobicContact CE2-CD 4.41Å; K82-E84 HydrophobicContact CD-CG 4.33Å; K82-E84 HydrophobicContact CG-CG 4.47Å; K82-E84 IonicContact NZ-OE1 2.83Å; K82-E84 PolarHBondContact NZ-OE1 2.96Å; K82-S95 WeakPolarHBondContact CE-O 3.4Å; K82-S95 WeakPolarHBondContact CG-O 3.38Å; K82-G96 CarbonylContact C-O 3.54Å; K82-G96 VanDerWaalsContact CA-O 3.28Å; K82-G96 WeakPolarHBondContact CA-O 3.26Å
83F98.8Very high98.2Very high1 Ų134.7 Ų34.70%0.00418%0.181CC..EExtended strand (participates in β ladder)trans-65.9135.8170.2-73.7-71.8000111.4I51 F64 S65 L66 P85 L87 V92 G96 V98 I122 L126I51-F83 HydrophobicContact CD1-CE1 4.45Å; I51-F83 HydrophobicContact CD1-CZ 4.48Å; F64-F83 HydrophobicContact CB-CD1 4.14Å; F64-F83 HydrophobicContact CB-CE1 3.81Å; S65-F83 WeakPolarHBondContact O-CA 3.38Å; S65-F83 WeakPolarHBondContact O-CD1 3.42Å; L66-F83 HydrophobicContact CB-CD1 3.92Å; L66-F83 HydrophobicContact CB-CE1 4.17Å; L66-F83 HydrophobicContact CD1-CD1 4.03Å; L66-F83 HydrophobicContact CD1-CD2 4.12Å; L66-F83 HydrophobicContact CD1-CE1 4.06Å; L66-F83 HydrophobicContact CD1-CE2 4.17Å; L66-F83 HydrophobicContact CD1-CG 4.06Å; L66-F83 HydrophobicContact CD1-CZ 4.14Å; F83-P85 CarbonylContact C-O 3.35Å; F83-P85 VanDerWaalsContact C-O 3.31Å; F83-P85 WeakPolarHBondContact CB-O 3.39Å; F83-P85 CarbonylContact O-C 3.49Å; F83-L87 HydrophobicContact CB-CG 4.04Å; F83-L87 HydrophobicContact CD1-CD1 3.63Å; F83-L87 HydrophobicContact CD1-CG 3.94Å; F83-L87 HydrophobicContact CD2-CD1 3.96Å; F83-L87 HydrophobicContact CD2-CG 4.11Å; F83-L87 HydrophobicContact CE1-CD1 3.61Å; F83-L87 HydrophobicContact CE1-CG 4.42Å; F83-L87 HydrophobicContact CE2-CD1 3.91Å; F83-L87 HydrophobicContact CG-CD1 3.81Å; F83-L87 HydrophobicContact CG-CG 3.78Å; F83-L87 HydrophobicContact CZ-CD1 3.73Å; F83-V92 HydrophobicContact CD2-CG1 3.98Å; F83-V92 HydrophobicContact CD2-CG2 3.79Å; F83-V92 HydrophobicContact CE2-CG2 3.79Å; F83-G96 PolarHBondContact N-O 3.04Å; F83-V98 HydrophobicContact CD2-CG2 3.59Å; F83-V98 HydrophobicContact CE2-CG2 3.47Å; F83-V98 VanDerWaalsContact CE2-CG2 3.47Å; F83-V98 HydrophobicContact CZ-CG2 4.46Å; F83-I122 HydrophobicContact CE1-CG2 4.49Å; F83-I122 HydrophobicContact CE2-CG2 4.01Å; F83-I122 HydrophobicContact CZ-CG2 3.5Å; F83-L126 HydrophobicContact CE2-CD2 4.39Å; F83-L126 HydrophobicContact CZ-CD2 4.16Å
84E97.9Very high98.2Very high58 Ų5834.9 Ų34.927%0.27119%0.189SC..SBendtrans-134.2105177.2-63.1-166.7153.100109.5S65 R67 K82S65-E84 WeakPolarHBondContact CB-O 3.46Å; S65-E84 PolarHBondContact O-N 3.03Å; R67-E84 IonicContact CZ-OE2 3.35Å; R67-E84 IonicContact NE-OE2 3.33Å; R67-E84 PolarHBondContact NE-OE2 3.43Å; R67-E84 IonicContact NH2-OE2 2.78Å; R67-E84 PolarHBondContact NH2-OE2 3.06Å; K82-E84 HydrophobicContact CD-CG 4.33Å; K82-E84 HydrophobicContact CG-CG 4.47Å; K82-E84 IonicContact NZ-OE1 2.83Å; K82-E84 PolarHBondContact NZ-OE1 2.96Å
85P97.9Very high98.2Very high70 Ų7037.6 Ų37.646%0.45521%0.209SC..SBendcis-69.9163.8-1.732.5-37.4000113.2F83 F161F83-P85 CarbonylContact C-O 3.35Å; F83-P85 VanDerWaalsContact C-O 3.31Å; F83-P85 WeakPolarHBondContact CB-O 3.39Å; F83-P85 CarbonylContact O-C 3.49Å; P85-F161 HydrophobicContact CG-CD1 4.49Å; P85-F161 HydrophobicContact CG-CE1 3.37Å; P85-F161 HydrophobicContact CG-CE2 4.46Å; P85-F161 HydrophobicContact CG-CZ 3.36Å
86P98Very high98.2Very high60 Ų6036.7 Ų36.739%0.3920%0.202SC..PPolyproline II helixtrans-55.7143.7174-25.335.4000112.6P94P86-P94 WeakPolarHBondContact CB-O 3.49Å; P86-P94 VanDerWaalsContact CG-O 3.29Å; P86-P94 WeakPolarHBondContact CG-O 3.42Å
87L98.3Very high98.3Very high3 Ų333 Ų332%0.01618%0.18CC..PPolyproline II helixtrans-98.5141.1176.6-61.4-175.7000111.6W59 F64 F83 H89 L126 F161W59-L87 HydrophobicContact CH2-CD1 4.45Å; W59-L87 HydrophobicContact CZ3-CD1 4.04Å; F64-L87 HydrophobicContact CB-CD1 4.04Å; F64-L87 HydrophobicContact CD1-CD1 3.99Å; F64-L87 HydrophobicContact CD1-CD2 3.79Å; F64-L87 HydrophobicContact CG-CD1 3.99Å; F83-L87 HydrophobicContact CB-CG 4.04Å; F83-L87 HydrophobicContact CD1-CD1 3.63Å; F83-L87 HydrophobicContact CD1-CG 3.94Å; F83-L87 HydrophobicContact CD2-CD1 3.96Å; F83-L87 HydrophobicContact CD2-CG 4.11Å; F83-L87 HydrophobicContact CE1-CD1 3.61Å; F83-L87 HydrophobicContact CE1-CG 4.42Å; F83-L87 HydrophobicContact CE2-CD1 3.91Å; F83-L87 HydrophobicContact CG-CD1 3.81Å; F83-L87 HydrophobicContact CG-CG 3.78Å; F83-L87 HydrophobicContact CZ-CD1 3.73Å; L87-H89 PolarHBondContact O-N 3.12Å; L87-L126 HydrophobicContact CD1-CD2 3.99Å; L87-F161 HydrophobicContact CD2-CD2 4.01Å; L87-F161 HydrophobicContact CD2-CE2 3.71Å
88F98.4Very high98.3Very high33 Ų3332.7 Ų32.715%0.14518%0.178CC..  trans-69.197.7165.6-174.9-97.8000110.2Q136 D138 A139 L142 Y150 R153 Q157F88-Q136 VanDerWaalsContact CD2-NE2 3.29Å; F88-D138 HydrophobicContact CE2-CB 4.25Å; F88-A139 HydrophobicContact CD1-CB 4.2Å; F88-A139 HydrophobicContact CD2-CB 4.1Å; F88-A139 HydrophobicContact CE1-CB 3.86Å; F88-A139 HydrophobicContact CE2-CB 3.74Å; F88-A139 HydrophobicContact CG-CB 4.31Å; F88-A139 HydrophobicContact CZ-CB 3.61Å; F88-L142 HydrophobicContact CE1-CD1 4.5Å; F88-L142 HydrophobicContact CZ-CD1 3.85Å; F88-Y150 HydrophobicContact CD1-CE2 4.4Å; F88-Y150 AromaticContact CE1-CD2 3.78Å; F88-Y150 HydrophobicContact CE1-CD2 3.78Å; F88-Y150 HydrophobicContact CE1-CE2 4.03Å; F88-R153 HydrophobicContact CD1-CB 4.15Å; F88-R153 HydrophobicContact CE1-CB 4.14Å; F88-Q157 VanDerWaalsContact CB-OE1 3.27Å; F88-Q157 PolarHBondContact O-NE2 2.88Å
89H98.6Very high98.2Very high0 Ų033.6 Ų33.60%018%0.184CC..  trans-155.9142.2-177.4-177-92.1000110.9W59 L87 N91 V92 L125 P129W59-H89 HydrophobicContact CH2-CB 4.49Å; W59-H89 AromaticContact CZ2-CD2 3.81Å; L87-H89 PolarHBondContact O-N 3.12Å; H89-N91 PolarHBondContact CE1-OD1 3.5Å; H89-N91 PolarHBondContact ND1-N 3.11Å; H89-N91 PolarHBondContact O-N 2.82Å; H89-N91 VanDerWaalsContact O-N 3.12Å; H89-V92 HydrophobicContact CB-CB 4.02Å; H89-V92 HydrophobicContact CB-CG2 3.78Å; H89-V92 PolarHBondContact O-N 3.13Å; H89-V92 VanDerWaalsContact O-N 3.13Å; H89-L125 PolarHBondContact CE1-O 3.5Å; H89-L125 PolarHBondContact NE2-O 3.38Å; H89-P129 WeakPolarHBondContact NE2-CG 3.22Å
90P98.3Very high98Very high1 Ų134.5 Ų34.51%0.00619%0.189CC..THydrogen-bonded Turntrans-57.4-31.1-176.1-27.536.9000114.2P129 P134 A135 Q136 A139 Y143 Y150P90-P129 HydrophobicContact CB-CB 4.16Å; P90-P129 HydrophobicContact CG-CB 3.82Å; P90-P129 HydrophobicContact CG-CG 4.24Å; P90-P134 CarbonylContact O-C 3.25Å; P90-P134 WeakPolarHBondContact O-CA 3.4Å; P90-A135 PolarHBondContact O-N 3.04Å; P90-Q136 PolarHBondContact O-N 3.43Å; P90-A139 HydrophobicContact CG-CB 4.27Å; P90-Y143 HydrophobicContact CG-CD2 4.29Å; P90-Y143 HydrophobicContact CG-CG 4.08Å; P90-Y150 WeakPolarHBondContact CD-OH 3.26Å; P90-Y150 HydrophobicContact CG-CE2 4.09Å
91N98.5Very high97.7Very high1 Ų130.7 Ų30.71%0.00518%0.177CC..THydrogen-bonded Turntrans-106.319.7-179-50.8106.9000114.4H89 C99 L125 P129 N130 D133H89-N91 PolarHBondContact CE1-OD1 3.5Å; H89-N91 PolarHBondContact ND1-N 3.11Å; H89-N91 PolarHBondContact O-N 2.82Å; H89-N91 VanDerWaalsContact O-N 3.12Å; N91-C99 PolarHBondContact O-N 2.97Å; N91-L125 HydrophobicContact CB-CD1 4.15Å; N91-L125 HydrophobicContact CB-CD2 3.94Å; N91-L125 HydrophobicContact CB-CG 4.27Å; N91-P129 WeakPolarHBondContact OD1-CA 3.29Å; N91-N130 PolarHBondContact ND2-O 2.94Å; N91-N130 PolarHBondContact OD1-N 2.91Å; N91-D133 PolarHBondContact ND2-O 2.87Å
92V98.5Very high97.5Very high1 Ų132.6 Ų32.61%0.00619%0.187CC..BIsolated β-bridgetrans-117.8121.1171.8177.60000107.9F83 H89 V98 Q136F83-V92 HydrophobicContact CD2-CG1 3.98Å; F83-V92 HydrophobicContact CD2-CG2 3.79Å; F83-V92 HydrophobicContact CE2-CG2 3.79Å; H89-V92 HydrophobicContact CB-CB 4.02Å; H89-V92 HydrophobicContact CB-CG2 3.78Å; H89-V92 PolarHBondContact O-N 3.13Å; H89-V92 VanDerWaalsContact O-N 3.13Å; V92-V98 HydrophobicContact CG2-CG2 4.48Å; V92-Q136 VanDerWaalsContact O-CB 3.26Å; V92-Q136 WeakPolarHBondContact O-CB 3.47Å
93F98Very high97.4Very high89 Ų8931.1 Ų31.139%0.3918%0.181SC..  trans-62.2156.1175.8-75-78000110.6S95 G96 T97 C99 A135F93-S95 PolarHBondContact O-N 2.88Å; F93-G96 WeakPolarHBondContact O-CA 3.48Å; F93-G96 PolarHBondContact O-N 2.97Å; F93-T97 HydrophobicContact CD2-CG2 4.32Å; F93-T97 WeakPolarHBondContact CD2-O 3.41Å; F93-T97 PolarHBondContact N-O 3.48Å; F93-C99 HydrophobicContact CE2-CB 4.23Å; F93-A135 HydrophobicContact CD1-CB 3.84Å; F93-A135 VanDerWaalsContact CD1-O 3.27Å; F93-A135 WeakPolarHBondContact CD1-O 3.44Å; F93-A135 HydrophobicContact CD2-CB 3.79Å; F93-A135 HydrophobicContact CE1-CB 3.89Å; F93-A135 HydrophobicContact CE2-CB 3.84Å; F93-A135 HydrophobicContact CG-CB 3.79Å; F93-A135 HydrophobicContact CZ-CB 3.89Å
94P97.8Very high97.2Very high89 Ų8933.2 Ų33.258%0.57819%0.193SC*.THydrogen-bonded Turntrans-55.1-21.7171.7-27.735.8000114.1P86 G96 Q136P86-P94 WeakPolarHBondContact CB-O 3.49Å; P86-P94 VanDerWaalsContact CG-O 3.29Å; P86-P94 WeakPolarHBondContact CG-O 3.42Å; P94-G96 PolarHBondContact O-N 3.12Å; P94-Q136 HydrophobicContact CG-CG 4.41Å
95S97.6Very high97Very high60 Ų6035.4 Ų35.442%0.4220%0.203SC..THydrogen-bonded Turntrans-73.1-8.5171.966.90000114.4K82 F93 T97K82-S95 WeakPolarHBondContact CE-O 3.4Å; K82-S95 WeakPolarHBondContact CG-O 3.38Å; F93-S95 PolarHBondContact O-N 2.88Å; S95-T97 VanDerWaalsContact C-N 3.33Å; S95-T97 PolarHBondContact OG-N 3.37Å; S95-T97 PolarHBondContact OG-OG1 3.15Å
96G98.2Very high96.9Very high0 Ų041 Ų410%022%0.223CC..SBendtrans87.9-10-170.500000114.2K82 F83 F93 P94 V98K82-G96 CarbonylContact C-O 3.54Å; K82-G96 VanDerWaalsContact CA-O 3.28Å; K82-G96 WeakPolarHBondContact CA-O 3.26Å; F83-G96 PolarHBondContact N-O 3.04Å; F93-G96 WeakPolarHBondContact O-CA 3.48Å; F93-G96 PolarHBondContact O-N 2.97Å; P94-G96 PolarHBondContact O-N 3.12Å; G96-V98 PolarHBondContact O-N 2.94Å
97T98.4Very high96.7Very high23 Ų2341.3 Ų41.314%0.14122%0.218CC..BIsolated β-bridgetrans-63.5130.9-178.5-54.60000110.5K80 C81 F93 S95K80-T97 VanDerWaalsContact CE-OG1 3.25Å; K80-T97 WeakPolarHBondContact CE-OG1 3.34Å; K80-T97 HydrophobicContact CG-CG2 4.23Å; C81-T97 WeakPolarHBondContact O-CA 3.46Å; F93-T97 HydrophobicContact CD2-CG2 4.32Å; F93-T97 WeakPolarHBondContact CD2-O 3.41Å; F93-T97 PolarHBondContact N-O 3.48Å; S95-T97 VanDerWaalsContact C-N 3.33Å; S95-T97 PolarHBondContact OG-N 3.37Å; S95-T97 PolarHBondContact OG-OG1 3.15Å
98V98.2Very high96.6Very high9 Ų946.7 Ų46.76%0.05524%0.243CC..BIsolated β-bridgetrans-86.6130.9-179.2-175.20000110.6L66 C81 F83 V92 G96 L100 L103 I122 L125L66-V98 HydrophobicContact CD1-CG2 3.77Å; C81-V98 HydrophobicContact CB-CB 4.45Å; C81-V98 HydrophobicContact CB-CG2 4.38Å; C81-V98 PolarHBondContact O-N 3.42Å; F83-V98 HydrophobicContact CD2-CG2 3.59Å; F83-V98 HydrophobicContact CE2-CG2 3.47Å; F83-V98 VanDerWaalsContact CE2-CG2 3.47Å; F83-V98 HydrophobicContact CZ-CG2 4.46Å; V92-V98 HydrophobicContact CG2-CG2 4.48Å; G96-V98 PolarHBondContact O-N 2.94Å; V98-L100 HydrophobicContact CG1-CB 4.1Å; V98-L103 HydrophobicContact CB-CD1 4.18Å; V98-L103 HydrophobicContact CG1-CD1 4.34Å; V98-I122 HydrophobicContact CG1-CG1 4.32Å; V98-L125 HydrophobicContact CG1-CD2 3.77Å
99C96Very high96.5Very high34 Ų3445.4 Ų45.423%0.2324%0.237CC..  trans-97.1103.4167.9-173.30000109.1N91 F93 A135N91-C99 PolarHBondContact O-N 2.97Å; F93-C99 HydrophobicContact CE2-CB 4.23Å; C99-A135 HydrophobicContact CB-CB 4.16Å
100L95.2Very high96.5Very high21 Ų2152 Ų5211%0.1126%0.262CS..  trans-137.1138.8179.7176.961.7000108.4V98 L102 L103 I122 L125V98-L100 HydrophobicContact CG1-CB 4.1Å; L100-L102 HydrophobicContact CD2-CB 4Å; L100-L102 HydrophobicContact CD2-CD1 4.31Å; L100-L102 HydrophobicContact CG-CB 4.01Å; L100-L102 PolarHBondContact O-N 2.86Å; L100-L103 HydrophobicContact CB-CB 4.44Å; L100-L103 HydrophobicContact CB-CD1 4.03Å; L100-L103 HydrophobicContact CB-CG 4.08Å; L100-L103 HydrophobicContact CD2-CG 4.38Å; L100-L103 WeakPolarHBondContact O-CA 3.43Å; L100-L103 WeakPolarHBondContact O-CB 3.08Å; L100-L103 PolarHBondContact O-N 3.31Å; L100-I122 HydrophobicContact CD2-CG1 3.75Å; L100-L125 HydrophobicContact CB-CD2 4.12Å; L100-L125 HydrophobicContact CD1-CB 4.37Å; L100-L125 HydrophobicContact CD1-CD1 4.4Å; L100-L125 HydrophobicContact CD1-CD2 4.13Å
101S92.6Very high96.5Very high34 Ų3455 Ų5524%0.23828%0.282CS..G310 helixtrans-62.5-26.7-179.654.80000113.7L103 D104 H108 W109S101-L103 PolarHBondContact O-N 2.91Å; S101-D104 PolarHBondContact O-N 3Å; S101-H108 VanDerWaalsContact CB-ND1 3.33Å; S101-H108 WeakPolarHBondContact CB-ND1 3.3Å; S101-H108 CarbonylContact O-C 3.46Å; S101-H108 WeakPolarHBondContact O-CA 3.44Å; S101-H108 WeakPolarHBondContact O-CB 3.36Å; S101-H108 PolarHBondContact O-N 3.45Å; S101-H108 PolarHBondContact OG-ND1 3.38Å; S101-W109 PolarHBondContact O-N 3.33Å
102L94.3Very high96.5Very high42 Ų4258.9 Ų58.922%0.2231%0.314CS..G310 helixtrans-69.8-11.7170.2-67.7175.5000113.4L100 H108 V113L100-L102 HydrophobicContact CD2-CB 4Å; L100-L102 HydrophobicContact CD2-CD1 4.31Å; L100-L102 HydrophobicContact CG-CB 4.01Å; L100-L102 PolarHBondContact O-N 2.86Å; L102-H108 HydrophobicContact CD2-CB 4.1Å; L102-V113 HydrophobicContact CD2-CG2 4.44Å
103L96Very high96.4Very high25 Ų2559.6 Ų59.613%0.13132%0.318CS..G310 helixtrans-109.216.7178-58.8177.6000111.7P78 P79 C81 V98 L100 S101 I118 I122P78-L103 WeakPolarHBondContact CG-O 3.35Å; P79-L103 HydrophobicContact CG-CD2 4.31Å; C81-L103 HydrophobicContact CB-CD1 3.68Å; V98-L103 HydrophobicContact CB-CD1 4.18Å; V98-L103 HydrophobicContact CG1-CD1 4.34Å; L100-L103 HydrophobicContact CB-CB 4.44Å; L100-L103 HydrophobicContact CB-CD1 4.03Å; L100-L103 HydrophobicContact CB-CG 4.08Å; L100-L103 HydrophobicContact CD2-CG 4.38Å; L100-L103 WeakPolarHBondContact O-CA 3.43Å; L100-L103 WeakPolarHBondContact O-CB 3.08Å; L100-L103 PolarHBondContact O-N 3.31Å; S101-L103 PolarHBondContact O-N 2.91Å; L103-I118 HydrophobicContact CD2-CD1 4.28Å; L103-I118 HydrophobicContact CD2-CG1 4.21Å; L103-I118 HydrophobicContact CD2-CG2 3.79Å; L103-I122 HydrophobicContact CD1-CD1 4.44Å
104D94.4Very high96.5Very high45 Ų4557.2 Ų57.224%0.24131%0.31CS..  trans-129118.3-172.9-175.4-24.8000109.6S101 E106 K107 H108 W109S101-D104 PolarHBondContact O-N 3Å; D104-E106 VanDerWaalsContact C-N 3.27Å; D104-E106 PolarHBondContact O-N 3.07Å; D104-E106 PolarHBondContact OD1-N 3.37Å; D104-K107 HydrophobicContact CB-CB 4.08Å; D104-K107 HydrophobicContact CB-CD 4.19Å; D104-K107 HydrophobicContact CB-CG 4.22Å; D104-K107 PolarHBondContact O-N 2.92Å; D104-K107 VanDerWaalsContact O-N 3.17Å; D104-K107 WeakPolarHBondContact OD2-CD 3.42Å; D104-K107 WeakPolarHBondContact OD2-CE 3.4Å; D104-K107 IonicContact OD2-NZ 3.36Å; D104-H108 PolarHBondContact O-N 3.43Å; D104-W109 WeakPolarHBondContact O-CB 3.46Å; D104-W109 PolarHBondContact O-N 3.49Å; D104-W109 VanDerWaalsContact O-N 3.1Å
105E94.1Very high96.5Very high103 Ų10353 Ų5348%0.48128%0.283SS..THydrogen-bonded Turntrans-61-33.3-176.1-68.1179-115.100112.7P78 K107P78-E105 HydrophobicContact CG-CG 3.96Å; E105-K107 VanDerWaalsContact C-N 3.31Å
106E95Very high96.5Very high187 Ų18753.2 Ų53.287%0.87428%0.277SS*.THydrogen-bonded Turntrans-84-13.3-178.1-60.3-176.6173.500112D104D104-E106 VanDerWaalsContact C-N 3.27Å; D104-E106 PolarHBondContact O-N 3.07Å; D104-E106 PolarHBondContact OD1-N 3.37Å
107K94.2Very high96.6Very high68 Ų6857.8 Ų57.830%0.29630%0.298SS..THydrogen-bonded Turntrans-106.7-107.7-178.1-59.1-179.2-174.8169.60110.9D104 E105 R110 D133D104-K107 HydrophobicContact CB-CB 4.08Å; D104-K107 HydrophobicContact CB-CD 4.19Å; D104-K107 HydrophobicContact CB-CG 4.22Å; D104-K107 PolarHBondContact O-N 2.92Å; D104-K107 VanDerWaalsContact O-N 3.17Å; D104-K107 WeakPolarHBondContact OD2-CD 3.42Å; D104-K107 WeakPolarHBondContact OD2-CE 3.4Å; D104-K107 IonicContact OD2-NZ 3.36Å; E105-K107 VanDerWaalsContact C-N 3.31Å; K107-R110 PolarHBondContact O-NH1 3.47Å; K107-R110 PolarHBondContact O-NH2 2.97Å; K107-D133 VanDerWaalsContact NZ-CG 3.28Å; K107-D133 IonicContact NZ-OD1 2.88Å; K107-D133 PolarHBondContact NZ-OD1 2.96Å; K107-D133 IonicContact NZ-OD2 3.11Å; K107-D133 PolarHBondContact NZ-OD2 3.01Å
108H95.8Very high96.6Very high115 Ų11556.7 Ų56.753%0.53229%0.291SS..THydrogen-bonded Turntrans-107.3-0.4-167.4-58.2156.6000113.6S101 L102 D104 R110S101-H108 VanDerWaalsContact CB-ND1 3.33Å; S101-H108 WeakPolarHBondContact CB-ND1 3.3Å; S101-H108 CarbonylContact O-C 3.46Å; S101-H108 WeakPolarHBondContact O-CA 3.44Å; S101-H108 WeakPolarHBondContact O-CB 3.36Å; S101-H108 PolarHBondContact O-N 3.45Å; S101-H108 PolarHBondContact OG-ND1 3.38Å; L102-H108 HydrophobicContact CD2-CB 4.1Å; D104-H108 PolarHBondContact O-N 3.43Å; H108-R110 PolarHBondContact O-N 3.03Å
109W97.9Very high96.6Very high7 Ų756.3 Ų56.33%0.02729%0.289CS..  trans-61.8132.1172.5174.8-112.3000110.6Y74 P75 T76 T77 P78 S101 D104 V113 I118Y74-W109 HydrophobicContact CD2-CH2 4.4Å; Y74-W109 HydrophobicContact CD2-CZ2 4.24Å; Y74-W109 AromaticContact CE2-CH2 3.76Å; Y74-W109 HydrophobicContact CE2-CH2 3.76Å; Y74-W109 AromaticContact CE2-CZ2 4Å; Y74-W109 HydrophobicContact CE2-CZ2 4Å; P75-W109 VanDerWaalsContact O-CZ2 3.24Å; P75-W109 WeakPolarHBondContact O-CZ2 3.41Å; P75-W109 PolarHBondContact O-NE1 2.73Å; T76-W109 PolarHBondContact O-NE1 2.8Å; T77-W109 WeakPolarHBondContact O-CZ2 3.19Å; P78-W109 VanDerWaalsContact CA-CE2 3.46Å; P78-W109 HydrophobicContact CB-CB 4.41Å; P78-W109 HydrophobicContact CB-CD2 3.51Å; P78-W109 HydrophobicContact CB-CE3 3.75Å; P78-W109 HydrophobicContact CB-CG 3.82Å; P78-W109 HydrophobicContact CB-CH2 4.45Å; P78-W109 HydrophobicContact CB-CZ2 4.26Å; P78-W109 HydrophobicContact CB-CZ3 4.2Å; P78-W109 HydrophobicContact CG-CB 4.45Å; P78-W109 HydrophobicContact CG-CD2 4.25Å; P78-W109 HydrophobicContact CG-CG 4.05Å; S101-W109 PolarHBondContact O-N 3.33Å; D104-W109 WeakPolarHBondContact O-CB 3.46Å; D104-W109 PolarHBondContact O-N 3.49Å; D104-W109 VanDerWaalsContact O-N 3.1Å; W109-V113 HydrophobicContact CE3-CB 3.85Å; W109-V113 HydrophobicContact CE3-CG1 4.1Å; W109-V113 HydrophobicContact CE3-CG2 4.32Å; W109-V113 HydrophobicContact CH2-CB 4.32Å; W109-V113 HydrophobicContact CZ3-CB 3.55Å; W109-V113 HydrophobicContact CZ3-CG1 3.7Å; W109-V113 HydrophobicContact CZ3-CG2 4.49Å; W109-I118 HydrophobicContact CZ3-CD1 4.01Å
110R98Very high96.7Very high139 Ų13957.8 Ų57.853%0.52529%0.294SS..  trans-138.6146.6169.8-60.5-66.3179-970.8107.3K107 H108 A112 V113K107-R110 PolarHBondContact O-NH1 3.47Å; K107-R110 PolarHBondContact O-NH2 2.97Å; H108-R110 PolarHBondContact O-N 3.03Å; R110-A112 PolarHBondContact O-N 3.39Å; R110-V113 HydrophobicContact CB-CG2 4.27Å; R110-V113 VanDerWaalsContact O-CB 3.3Å; R110-V113 WeakPolarHBondContact O-CB 3.32Å; R110-V113 WeakPolarHBondContact O-CG2 3.24Å; R110-V113 PolarHBondContact O-N 3.35Å
111P97.7Very high96.9Very high64 Ų6457.5 Ų57.542%0.41630%0.297SS..THydrogen-bonded Turntrans-54.3-26.3178.3-29.235.5000114.3R14 P75 V113R14-P111 PolarHBondContact NH1-O 3.17Å; R14-P111 PolarHBondContact NH2-O 2.77Å; P75-P111 HydrophobicContact CB-CB 4.08Å; P75-P111 HydrophobicContact CG-CB 4.07Å; P75-P111 VanDerWaalsContact O-CA 3.31Å; P75-P111 WeakPolarHBondContact O-CA 3.43Å; P75-P111 WeakPolarHBondContact O-CB 3.31Å; P111-V113 VanDerWaalsContact C-N 3.27Å; P111-V113 PolarHBondContact O-N 3.33Å
112A97.7Very high97.1Very high82 Ų8256 Ų5668%0.67829%0.286SS*.THydrogen-bonded Turntrans-73.2-12.9176.900000114.6R110 T114R110-A112 PolarHBondContact O-N 3.39Å; A112-T114 PolarHBondContact O-N 3.39Å
113V98.4Very high97.3Very high15 Ų1555 Ų559%0.09128%0.28CS..  trans-65.6133.3176.8175.90000109.2R14 L102 W109 R110 P111 Q117 I118R14-V113 PolarHBondContact NH2-O 3.1Å; L102-V113 HydrophobicContact CD2-CG2 4.44Å; W109-V113 HydrophobicContact CE3-CB 3.85Å; W109-V113 HydrophobicContact CE3-CG1 4.1Å; W109-V113 HydrophobicContact CE3-CG2 4.32Å; W109-V113 HydrophobicContact CH2-CB 4.32Å; W109-V113 HydrophobicContact CZ3-CB 3.55Å; W109-V113 HydrophobicContact CZ3-CG1 3.7Å; W109-V113 HydrophobicContact CZ3-CG2 4.49Å; R110-V113 HydrophobicContact CB-CG2 4.27Å; R110-V113 VanDerWaalsContact O-CB 3.3Å; R110-V113 WeakPolarHBondContact O-CB 3.32Å; R110-V113 WeakPolarHBondContact O-CG2 3.24Å; R110-V113 PolarHBondContact O-N 3.35Å; P111-V113 VanDerWaalsContact C-N 3.27Å; P111-V113 PolarHBondContact O-N 3.33Å; V113-Q117 HydrophobicContact CG1-CB 4.2Å; V113-I118 HydrophobicContact CG1-CD1 4.35Å; V113-I118 HydrophobicContact CG1-CG1 3.78Å
114T98.3Very high97.4Very high39 Ų3957.1 Ų57.124%0.23929%0.291CS..  trans-101.6162-175.759.60000112.1E18 A112 K116 Q117 I118E18-T114 WeakPolarHBondContact OE2-CA 3.39Å; E18-T114 WeakPolarHBondContact OE2-CB 3.2Å; A112-T114 PolarHBondContact O-N 3.39Å; T114-K116 PolarHBondContact O-N 3.37Å; T114-Q117 PolarHBondContact O-N 2.97Å; T114-Q117 VanDerWaalsContact O-N 3.12Å; T114-Q117 WeakPolarHBondContact OG1-CG 3.43Å; T114-Q117 PolarHBondContact OG1-N 2.74Å; T114-Q117 VanDerWaalsContact OG1-N 3.15Å; T114-Q117 PolarHBondContact OG1-OE1 2.85Å; T114-I118 WeakPolarHBondContact O-CG1 3.49Å; T114-I118 PolarHBondContact O-N 3.41Å
115I98.6Very high97.6Very high1 Ų155.7 Ų55.71%0.00528%0.284CS..Hα-helixtrans-56-39.1171.8-65.5178.8000110.6L15 E18 W22 A32 W47 M68 F70 I118 L119L15-I115 HydrophobicContact CD2-CD1 4.43Å; E18-I115 HydrophobicContact CB-CD1 3.86Å; E18-I115 HydrophobicContact CB-CG1 4.33Å; E18-I115 HydrophobicContact CG-CD1 4.28Å; E18-I115 HydrophobicContact CG-CG1 4.33Å; E18-I115 PolarHBondContact OE2-N 2.82Å; W22-I115 HydrophobicContact CE3-CG2 4.07Å; W22-I115 HydrophobicContact CZ3-CG2 4.05Å; A32-I115 HydrophobicContact CB-CG2 4.04Å; W47-I115 HydrophobicContact CD2-CD1 4.03Å; W47-I115 HydrophobicContact CE3-CD1 3.94Å; W47-I115 HydrophobicContact CH2-CD1 3.6Å; W47-I115 HydrophobicContact CZ2-CD1 3.72Å; W47-I115 HydrophobicContact CZ3-CD1 3.74Å; M68-I115 HydrophobicContact CE-CG1 4.28Å; M68-I115 HydrophobicContact CE-CG2 4.38Å; M68-I115 HydrophobicContact SD-CG2 3.96Å; F70-I115 HydrophobicContact CE2-CD1 4.45Å; F70-I115 HydrophobicContact CZ-CD1 3.77Å; F70-I115 HydrophobicContact CZ-CG1 3.95Å; I115-I118 PolarHBondContact O-N 2.96Å; I115-L119 HydrophobicContact CG2-CD1 3.9Å; I115-L119 HydrophobicContact CG2-CG 4.34Å; I115-L119 WeakPolarHBondContact O-CG 3.25Å; I115-L119 PolarHBondContact O-N 2.89Å
116K98.5Very high97.8Very high65 Ų6551 Ų5128%0.28326%0.262SS..Hα-helixtrans-58.3-49174.8-177.2176.1179.6-175.70112.4W22 D25 P27 T114 L119 L120W22-K116 HydrophobicContact CE3-CB 4.32Å; W22-K116 HydrophobicContact CZ3-CB 4.12Å; D25-K116 IonicContact OD2-NZ 2.72Å; D25-K116 PolarHBondContact OD2-NZ 2.85Å; P27-K116 HydrophobicContact CG-CD 4.49Å; P27-K116 HydrophobicContact CG-CG 4.11Å; T114-K116 PolarHBondContact O-N 3.37Å; K116-L119 PolarHBondContact O-N 3.22Å; K116-L120 HydrophobicContact CG-CD1 3.98Å; K116-L120 WeakPolarHBondContact O-CB 2.84Å; K116-L120 VanDerWaalsContact O-CG 3.31Å; K116-L120 WeakPolarHBondContact O-CG 3.45Å; K116-L120 PolarHBondContact O-N 2.87Å
117Q98.4Very high97.9Very high96 Ų9643.5 Ų43.545%0.44923%0.228SC..Hα-helixtrans-66.6-38.5179.1-74.1163.8-49.900112.2V113 T114 G121V113-Q117 HydrophobicContact CG1-CB 4.2Å; T114-Q117 PolarHBondContact O-N 2.97Å; T114-Q117 VanDerWaalsContact O-N 3.12Å; T114-Q117 WeakPolarHBondContact OG1-CG 3.43Å; T114-Q117 PolarHBondContact OG1-N 2.74Å; T114-Q117 VanDerWaalsContact OG1-N 3.15Å; T114-Q117 PolarHBondContact OG1-OE1 2.85Å; Q117-G121 PolarHBondContact O-N 3.01Å
118I98.7Very high98Very high0 Ų045.7 Ų45.70%024%0.239CC..Hα-helixtrans-60.4-53.5175.2-67.9163.9000110.3M68 P79 L103 W109 V113 T114 I115 L120 G121 I122M68-I118 HydrophobicContact CE-CB 4.43Å; M68-I118 HydrophobicContact CE-CD1 3.86Å; M68-I118 HydrophobicContact CE-CG2 4.03Å; P79-I118 HydrophobicContact CG-CD1 3.6Å; L103-I118 HydrophobicContact CD2-CD1 4.28Å; L103-I118 HydrophobicContact CD2-CG1 4.21Å; L103-I118 HydrophobicContact CD2-CG2 3.79Å; W109-I118 HydrophobicContact CZ3-CD1 4.01Å; V113-I118 HydrophobicContact CG1-CD1 4.35Å; V113-I118 HydrophobicContact CG1-CG1 3.78Å; T114-I118 WeakPolarHBondContact O-CG1 3.49Å; T114-I118 PolarHBondContact O-N 3.41Å; I115-I118 PolarHBondContact O-N 2.96Å; I118-L120 VanDerWaalsContact C-N 3.34Å; I118-L120 PolarHBondContact O-N 2.81Å; I118-G121 CarbonylContact O-C 3.31Å; I118-G121 PolarHBondContact O-N 2.84Å; I118-G121 VanDerWaalsContact O-N 3.11Å; I118-I122 HydrophobicContact CG2-CD1 3.76Å; I118-I122 HydrophobicContact CG2-CG1 4.32Å; I118-I122 WeakPolarHBondContact O-CG1 3.33Å; I118-I122 PolarHBondContact O-N 3.27Å
119L98.8Very high98.1Very high0 Ų040.6 Ų40.60%022%0.216CC..Hα-helixtrans-65.9-37.3-175.5-67176.3000112.2W22 F30 A32 C49 I51 L66 M68 I115 K116 I122 Q123W22-L119 HydrophobicContact CH2-CD1 3.45Å; W22-L119 VanDerWaalsContact CH2-CD1 3.45Å; W22-L119 HydrophobicContact CZ2-CD1 4.35Å; W22-L119 HydrophobicContact CZ3-CD1 3.69Å; F30-L119 HydrophobicContact CD1-CB 3.96Å; F30-L119 HydrophobicContact CE1-CB 4.01Å; A32-L119 HydrophobicContact CB-CD1 3.82Å; C49-L119 HydrophobicContact CB-CD1 4.18Å; C49-L119 HydrophobicContact CB-CD2 3.93Å; I51-L119 HydrophobicContact CD1-CD2 3.9Å; I51-L119 HydrophobicContact CG1-CD2 4.09Å; L66-L119 HydrophobicContact CD2-CD2 4.22Å; M68-L119 HydrophobicContact SD-CD2 4.19Å; M68-L119 HydrophobicContact SD-CG 4.46Å; I115-L119 HydrophobicContact CG2-CD1 3.9Å; I115-L119 HydrophobicContact CG2-CG 4.34Å; I115-L119 WeakPolarHBondContact O-CG 3.25Å; I115-L119 PolarHBondContact O-N 2.89Å; K116-L119 PolarHBondContact O-N 3.22Å; L119-I122 PolarHBondContact O-N 2.92Å; L119-Q123 PolarHBondContact O-N 3.4Å
120L98.5Very high97.9Very high65 Ų6542.8 Ų42.834%0.3423%0.228SC..Hα-helixtrans-63.9-41.9171-74170000112P27 F30 K116 I118 Q123 D124P27-L120 HydrophobicContact CB-CD2 4.12Å; P27-L120 HydrophobicContact CG-CD1 4Å; P27-L120 HydrophobicContact CG-CD2 3.77Å; P27-L120 HydrophobicContact CG-CG 3.94Å; F30-L120 HydrophobicContact CE2-CD2 4.19Å; F30-L120 HydrophobicContact CZ-CD2 3.87Å; K116-L120 HydrophobicContact CG-CD1 3.98Å; K116-L120 WeakPolarHBondContact O-CB 2.84Å; K116-L120 VanDerWaalsContact O-CG 3.31Å; K116-L120 WeakPolarHBondContact O-CG 3.45Å; K116-L120 PolarHBondContact O-N 2.87Å; I118-L120 VanDerWaalsContact C-N 3.34Å; I118-L120 PolarHBondContact O-N 2.81Å; L120-Q123 PolarHBondContact O-N 3.47Å; L120-D124 PolarHBondContact O-N 2.9Å
121G98.2Very high97.6Very high16 Ų1639.1 Ų39.117%0.16522%0.222CC..Hα-helixtrans-64.7-37.2176.200000112.9Q117 I118 D124 L125Q117-G121 PolarHBondContact O-N 3.01Å; I118-G121 CarbonylContact O-C 3.31Å; I118-G121 PolarHBondContact O-N 2.84Å; I118-G121 VanDerWaalsContact O-N 3.11Å; G121-D124 PolarHBondContact O-N 2.79Å; G121-L125 WeakPolarHBondContact O-CB 3.29Å; G121-L125 PolarHBondContact O-N 3.02Å
122I98.7Very high97.2Very high1 Ų144.5 Ų44.51%0.00524%0.239CC..Hα-helixtrans-67.7-43.4173.4-65.9172.2000110.4I51 L66 C81 F83 V98 L100 L103 I118 L119 D124 L125 L126I51-I122 HydrophobicContact CD1-CB 3.75Å; I51-I122 HydrophobicContact CD1-CG2 3.4Å; L66-I122 HydrophobicContact CD1-CD1 4.17Å; C81-I122 HydrophobicContact CB-CD1 3.94Å; F83-I122 HydrophobicContact CE1-CG2 4.49Å; F83-I122 HydrophobicContact CE2-CG2 4.01Å; F83-I122 HydrophobicContact CZ-CG2 3.5Å; V98-I122 HydrophobicContact CG1-CG1 4.32Å; L100-I122 HydrophobicContact CD2-CG1 3.75Å; L103-I122 HydrophobicContact CD1-CD1 4.44Å; I118-I122 HydrophobicContact CG2-CD1 3.76Å; I118-I122 HydrophobicContact CG2-CG1 4.32Å; I118-I122 WeakPolarHBondContact O-CG1 3.33Å; I118-I122 PolarHBondContact O-N 3.27Å; L119-I122 PolarHBondContact O-N 2.92Å; I122-D124 VanDerWaalsContact C-N 3.26Å; I122-D124 PolarHBondContact O-N 2.87Å; I122-L125 WeakPolarHBondContact O-CB 3.49Å; I122-L125 PolarHBondContact O-N 2.85Å; I122-L126 WeakPolarHBondContact O-CG 3.38Å; I122-L126 PolarHBondContact O-N 3Å
123Q98.5Very high96.6Very high22 Ų2243.3 Ų43.310%0.10322%0.221CC..Hα-helixtrans-58.2-42.1175-167-166.644.200111.2F30 I51 P52 K54 L119 L120 L126F30-Q123 HydrophobicContact CE1-CB 4.23Å; F30-Q123 HydrophobicContact CZ-CB 3.89Å; F30-Q123 HydrophobicContact CZ-CG 4.05Å; I51-Q123 HydrophobicContact CG2-CB 3.59Å; I51-Q123 HydrophobicContact CG2-CG 3.69Å; P52-Q123 PolarHBondContact O-NE2 2.88Å; K54-Q123 HydrophobicContact CD-CG 4.45Å; K54-Q123 VanDerWaalsContact CG-CD 3.41Å; K54-Q123 HydrophobicContact CG-CG 3.87Å; L119-Q123 PolarHBondContact O-N 3.4Å; L120-Q123 PolarHBondContact O-N 3.47Å; Q123-L126 WeakPolarHBondContact O-CB 3.42Å; Q123-L126 PolarHBondContact O-N 3.39Å
124D98.1Very high96.3Very high69 Ų6945.7 Ų45.737%0.36924%0.237SC..Hα-helixtrans-66.8-40.3177.2-163.267.8000113.3K54 L120 G121 I122 L126 D127 H128K54-D124 IonicContact NZ-OD1 2.77Å; K54-D124 PolarHBondContact NZ-OD1 3.36Å; L120-D124 PolarHBondContact O-N 2.9Å; G121-D124 PolarHBondContact O-N 2.79Å; I122-D124 VanDerWaalsContact C-N 3.26Å; I122-D124 PolarHBondContact O-N 2.87Å; D124-L126 PolarHBondContact O-N 3.21Å; D124-D127 PolarHBondContact O-N 3.3Å; D124-D127 VanDerWaalsContact O-N 3.08Å; D124-H128 VanDerWaalsContact CG-ND1 3.33Å; D124-H128 PolarHBondContact O-N 2.75Å; D124-H128 PolarHBondContact O-ND1 2.87Å; D124-H128 IonicContact OD1-CE1 3.33Å; D124-H128 PolarHBondContact OD1-CE1 3.42Å; D124-H128 IonicContact OD1-ND1 3.53Å; D124-H128 PolarHBondContact OD1-ND1 3.1Å; D124-H128 VanDerWaalsContact OD1-ND1 3.11Å; D124-H128 IonicContact OD2-ND1 3.69Å; D124-H128 PolarHBondContact OD2-ND1 2.84Å; D124-H128 VanDerWaalsContact OD2-ND1 3.11Å
125L98.1Very high96.2Very high15 Ų1544.4 Ų44.48%0.07923%0.231CC..Hα-helixtrans-58-35.1175.9-17767.4000112.5H89 N91 V98 L100 G121 I122 D127 H128 N130H89-L125 PolarHBondContact CE1-O 3.5Å; H89-L125 PolarHBondContact NE2-O 3.38Å; N91-L125 HydrophobicContact CB-CD1 4.15Å; N91-L125 HydrophobicContact CB-CD2 3.94Å; N91-L125 HydrophobicContact CB-CG 4.27Å; V98-L125 HydrophobicContact CG1-CD2 3.77Å; L100-L125 HydrophobicContact CB-CD2 4.12Å; L100-L125 HydrophobicContact CD1-CB 4.37Å; L100-L125 HydrophobicContact CD1-CD1 4.4Å; L100-L125 HydrophobicContact CD1-CD2 4.13Å; G121-L125 WeakPolarHBondContact O-CB 3.29Å; G121-L125 PolarHBondContact O-N 3.02Å; I122-L125 WeakPolarHBondContact O-CB 3.49Å; I122-L125 PolarHBondContact O-N 2.85Å; L125-D127 VanDerWaalsContact C-N 3.29Å; L125-D127 PolarHBondContact O-N 3.04Å; L125-H128 CarbonylContact O-C 3.58Å; L125-H128 VanDerWaalsContact O-C 3.25Å; L125-H128 PolarHBondContact O-N 2.88Å; L125-N130 HydrophobicContact CD1-CB 4.44Å
126L98.3Very high96.2Very high5 Ų545.7 Ų45.73%0.02624%0.236CC..Hα-helixtrans-59.6-41.1176.7-66.4-179.6000111.7W59 F64 F83 L87 I122 Q123 D124W59-L126 HydrophobicContact CD2-CB 4.15Å; W59-L126 HydrophobicContact CD2-CD1 4.39Å; W59-L126 HydrophobicContact CE3-CD1 4.46Å; W59-L126 HydrophobicContact CG-CB 4.25Å; W59-L126 HydrophobicContact CH2-CD2 4.14Å; W59-L126 HydrophobicContact CZ2-CB 4.35Å; W59-L126 HydrophobicContact CZ2-CD2 4.14Å; W59-L126 HydrophobicContact CZ3-CD2 4.42Å; W59-L126 VanDerWaalsContact NE1-C 3.32Å; W59-L126 PolarHBondContact NE1-O 2.67Å; F64-L126 HydrophobicContact CD2-CD1 3.94Å; F64-L126 HydrophobicContact CE2-CD1 4.33Å; F83-L126 HydrophobicContact CE2-CD2 4.39Å; F83-L126 HydrophobicContact CZ-CD2 4.16Å; L87-L126 HydrophobicContact CD1-CD2 3.99Å; I122-L126 WeakPolarHBondContact O-CG 3.38Å; I122-L126 PolarHBondContact O-N 3Å; Q123-L126 WeakPolarHBondContact O-CB 3.42Å; Q123-L126 PolarHBondContact O-N 3.39Å; D124-L126 PolarHBondContact O-N 3.21Å
127D96.4Very high96.1Very high30 Ų3045.8 Ų45.816%0.1625%0.249CC..Hα-helixtrans-81.3-31.5-179.6-55.2-44.3000111.9K54 T57 D124 L125 P129K54-D127 WeakPolarHBondContact CD-OD2 3.39Å; K54-D127 VanDerWaalsContact CE-OD2 3.24Å; K54-D127 WeakPolarHBondContact CE-OD2 3.22Å; K54-D127 IonicContact NZ-OD2 3.24Å; K54-D127 PolarHBondContact NZ-OD2 3.39Å; T57-D127 WeakPolarHBondContact CB-OD1 3.12Å; T57-D127 WeakPolarHBondContact CG2-OD1 3.38Å; T57-D127 PolarHBondContact OG1-OD1 2.85Å; D124-D127 PolarHBondContact O-N 3.3Å; D124-D127 VanDerWaalsContact O-N 3.08Å; L125-D127 VanDerWaalsContact C-N 3.29Å; L125-D127 PolarHBondContact O-N 3.04Å; D127-P129 VanDerWaalsContact C-CD 3.47Å; D127-P129 WeakPolarHBondContact O-CD 3.32Å
128H96.8Very high96Very high113 Ų11346.6 Ų46.652%0.52326%0.257SS..SBendtrans-121.773-175.8-50.2119.2000111.8D124 L125 N130D124-H128 VanDerWaalsContact CG-ND1 3.33Å; D124-H128 PolarHBondContact O-N 2.75Å; D124-H128 PolarHBondContact O-ND1 2.87Å; D124-H128 IonicContact OD1-CE1 3.33Å; D124-H128 PolarHBondContact OD1-CE1 3.42Å; D124-H128 IonicContact OD1-ND1 3.53Å; D124-H128 PolarHBondContact OD1-ND1 3.1Å; D124-H128 VanDerWaalsContact OD1-ND1 3.11Å; D124-H128 IonicContact OD2-ND1 3.69Å; D124-H128 PolarHBondContact OD2-ND1 2.84Å; D124-H128 VanDerWaalsContact OD2-ND1 3.11Å; L125-H128 CarbonylContact O-C 3.58Å; L125-H128 VanDerWaalsContact O-C 3.25Å; L125-H128 PolarHBondContact O-N 2.88Å; H128-N130 PolarHBondContact O-N 2.8Å
129P97Very high96Very high9 Ų946.6 Ų46.66%0.05826%0.257CS..  trans-55136.7176.6-24.332.3000111.8H89 P90 N91 D127 P131 Y143H89-P129 WeakPolarHBondContact NE2-CG 3.22Å; P90-P129 HydrophobicContact CB-CB 4.16Å; P90-P129 HydrophobicContact CG-CB 3.82Å; P90-P129 HydrophobicContact CG-CG 4.24Å; N91-P129 WeakPolarHBondContact OD1-CA 3.29Å; D127-P129 VanDerWaalsContact C-CD 3.47Å; D127-P129 WeakPolarHBondContact O-CD 3.32Å; P129-P131 VanDerWaalsContact O-CD 3.29Å; P129-P131 WeakPolarHBondContact O-CD 3.43Å; P129-Y143 HydrophobicContact CB-CD2 4.39Å; P129-Y143 HydrophobicContact CB-CE2 3.89Å; P129-Y143 HydrophobicContact CG-CD2 4.04Å; P129-Y143 HydrophobicContact CG-CE2 3.48Å; P129-Y143 VanDerWaalsContact CG-CE2 3.48Å
130N94.7Very high96Very high52 Ų5250.3 Ų50.328%0.27827%0.271SS..  trans-90.2107.517517616.4000110.3N91 L125 H128 K132N91-N130 PolarHBondContact ND2-O 2.94Å; N91-N130 PolarHBondContact OD1-N 2.91Å; L125-N130 HydrophobicContact CD1-CB 4.44Å; H128-N130 PolarHBondContact O-N 2.8Å; N130-K132 PolarHBondContact O-N 3.42Å; N130-K132 WeakPolarHBondContact OD1-CB 3.38Å; N130-K132 PolarHBondContact OD1-N 3.43Å
131P91Very high95.9Very high62 Ų6249.8 Ų49.840%0.40327%0.271SS..THydrogen-bonded Turntrans-71.8-10.3-178.130.7-36.5000113.8P129 Y140 I144P129-P131 VanDerWaalsContact O-CD 3.29Å; P129-P131 WeakPolarHBondContact O-CD 3.43Å; P131-Y140 HydrophobicContact CB-CE2 4Å; P131-I144 HydrophobicContact CB-CD1 4.46Å
132K89.5Confident95.9Very high178 Ų17850.4 Ų50.477%0.77427%0.27SS*.THydrogen-bonded Turntrans-74.9-26.6-177.1-61.1-178.2178.3-179.10113.5N130N130-K132 PolarHBondContact O-N 3.42Å; N130-K132 WeakPolarHBondContact OD1-CB 3.38Å; N130-K132 PolarHBondContact OD1-N 3.43Å
133D86.2Confident95.9Very high56 Ų5652.6 Ų52.630%0.29928%0.279SS..SBendtrans-131.168.6-176-63.7-51.3000110.7N91 K107 A135N91-D133 PolarHBondContact ND2-O 2.87Å; K107-D133 VanDerWaalsContact NZ-CG 3.28Å; K107-D133 IonicContact NZ-OD1 2.88Å; K107-D133 PolarHBondContact NZ-OD1 2.96Å; K107-D133 IonicContact NZ-OD2 3.11Å; K107-D133 PolarHBondContact NZ-OD2 3.01Å; D133-A135 PolarHBondContact O-N 3.15Å
134P91.3Very high95.8Very high65 Ų6555.9 Ų55.942%0.42230%0.296SS..  trans-71.3125.1-179.129.3-33.6000111.3P90 Y140P90-P134 CarbonylContact O-C 3.25Å; P90-P134 WeakPolarHBondContact O-CA 3.4Å; P134-Y140 HydrophobicContact CB-CD1 4.44Å; P134-Y140 HydrophobicContact CB-CD2 3.84Å; P134-Y140 HydrophobicContact CB-CE2 4.49Å; P134-Y140 HydrophobicContact CB-CG 3.8Å; P134-Y140 HydrophobicContact CG-CD2 4.43Å; P134-Y140 HydrophobicContact CG-CG 4.45Å
135A96.2Very high95.8Very high12 Ų1260.1 Ų60.110%0.09931%0.314CS..SBendtrans-95.8-21.5176.200000112.9P90 F93 C99 D133P90-A135 PolarHBondContact O-N 3.04Å; F93-A135 HydrophobicContact CD1-CB 3.84Å; F93-A135 VanDerWaalsContact CD1-O 3.27Å; F93-A135 WeakPolarHBondContact CD1-O 3.44Å; F93-A135 HydrophobicContact CD2-CB 3.79Å; F93-A135 HydrophobicContact CE1-CB 3.89Å; F93-A135 HydrophobicContact CE2-CB 3.84Å; F93-A135 HydrophobicContact CG-CB 3.79Å; F93-A135 HydrophobicContact CZ-CB 3.89Å; C99-A135 HydrophobicContact CB-CB 4.16Å; D133-A135 PolarHBondContact O-N 3.15Å
136Q97.8Very high95.8Very high28 Ų2863 Ų6313%0.13133%0.33CS..  trans-134.3110.7178.5-174.7175.3-98.300111.3F88 P90 V92 P94 D138 A139 Y140F88-Q136 VanDerWaalsContact CD2-NE2 3.29Å; P90-Q136 PolarHBondContact O-N 3.43Å; V92-Q136 VanDerWaalsContact O-CB 3.26Å; V92-Q136 WeakPolarHBondContact O-CB 3.47Å; P94-Q136 HydrophobicContact CG-CG 4.41Å; Q136-D138 PolarHBondContact O-N 2.72Å; Q136-A139 HydrophobicContact CB-CB 4.36Å; Q136-A139 HydrophobicContact CG-CB 4.23Å; Q136-A139 PolarHBondContact O-N 2.82Å; Q136-Y140 WeakPolarHBondContact O-CB 3.39Å; Q136-Y140 PolarHBondContact O-N 2.78Å
137A96.7Very high95.8Very high67 Ų6767.6 Ų67.655%0.55435%0.347SS*.Hα-helixtrans-60.6-43.2-173.200000113.4Y140 T141A137-Y140 PolarHBondContact O-N 3.33Å; A137-T141 VanDerWaalsContact O-CB 3.32Å; A137-T141 WeakPolarHBondContact O-CB 3.28Å; A137-T141 PolarHBondContact O-N 3.03Å; A137-T141 PolarHBondContact O-OG1 2.87Å
138D97.2Very high95.8Very high113 Ų11374.7 Ų74.760%0.60438%0.376SS*.Hα-helixtrans-65.4-43.8-178.9-68.5-1.3000112.1F88 Q136 T141 L142F88-D138 HydrophobicContact CE2-CB 4.25Å; Q136-D138 PolarHBondContact O-N 2.72Å; D138-T141 PolarHBondContact O-N 3.35Å; D138-L142 PolarHBondContact O-N 3.41Å
139A98.1Very high95.9Very high0 Ų072.2 Ų72.20%037%0.365CS..Hα-helixtrans-65.9-42.3176.100000111.8F88 P90 Q136 Y143 Y150F88-A139 HydrophobicContact CD1-CB 4.2Å; F88-A139 HydrophobicContact CD2-CB 4.1Å; F88-A139 HydrophobicContact CE1-CB 3.86Å; F88-A139 HydrophobicContact CE2-CB 3.74Å; F88-A139 HydrophobicContact CG-CB 4.31Å; F88-A139 HydrophobicContact CZ-CB 3.61Å; P90-A139 HydrophobicContact CG-CB 4.27Å; Q136-A139 HydrophobicContact CB-CB 4.36Å; Q136-A139 HydrophobicContact CG-CB 4.23Å; Q136-A139 PolarHBondContact O-N 2.82Å; A139-Y143 WeakPolarHBondContact O-CB 3.43Å; A139-Y143 PolarHBondContact O-N 2.83Å; A139-Y150 HydrophobicContact CB-CE2 4.43Å
140Y98Very high96Very high78 Ų7871.9 Ų71.931%0.30636%0.362SS..Hα-helixtrans-60.7-47.2174.2174.3-102.8000112.1P131 P134 Q136 A137 L142 Y143 I144P131-Y140 HydrophobicContact CB-CE2 4Å; P134-Y140 HydrophobicContact CB-CD1 4.44Å; P134-Y140 HydrophobicContact CB-CD2 3.84Å; P134-Y140 HydrophobicContact CB-CE2 4.49Å; P134-Y140 HydrophobicContact CB-CG 3.8Å; P134-Y140 HydrophobicContact CG-CD2 4.43Å; P134-Y140 HydrophobicContact CG-CG 4.45Å; Q136-Y140 WeakPolarHBondContact O-CB 3.39Å; Q136-Y140 PolarHBondContact O-N 2.78Å; A137-Y140 PolarHBondContact O-N 3.33Å; Y140-L142 PolarHBondContact O-N 3.17Å; Y140-Y143 WeakPolarHBondContact O-CB 3.31Å; Y140-Y143 PolarHBondContact O-N 3.37Å; Y140-I144 HydrophobicContact CD2-CG1 4.05Å; Y140-I144 HydrophobicContact CE1-CG1 4.28Å; Y140-I144 HydrophobicContact CE2-CD1 4.06Å; Y140-I144 HydrophobicContact CE2-CG1 3.61Å; Y140-I144 WeakPolarHBondContact O-CG1 3.5Å; Y140-I144 PolarHBondContact O-N 3.29Å
141T98Very high96.2Very high55 Ų5571.4 Ų71.434%0.33736%0.359SS..Hα-helixtrans-60.7-48.3-179.5-60.30000110.9A137 D138 Y143 I144 Q145A137-T141 VanDerWaalsContact O-CB 3.32Å; A137-T141 WeakPolarHBondContact O-CB 3.28Å; A137-T141 PolarHBondContact O-N 3.03Å; A137-T141 PolarHBondContact O-OG1 2.87Å; D138-T141 PolarHBondContact O-N 3.35Å; T141-Y143 PolarHBondContact O-N 3.42Å; T141-I144 PolarHBondContact O-N 2.89Å; T141-Q145 VanDerWaalsContact O-CB 3.29Å; T141-Q145 WeakPolarHBondContact O-CB 3.41Å; T141-Q145 PolarHBondContact O-N 2.84Å
142L98Very high96.5Very high28 Ų2870.4 Ų70.415%0.14735%0.354CS..Hα-helixtrans-64.8-39.7175.6-69.7-178.5000111.9F88 D138 Y140 I144 N146 R147 E149 Y150F88-L142 HydrophobicContact CE1-CD1 4.5Å; F88-L142 HydrophobicContact CZ-CD1 3.85Å; D138-L142 PolarHBondContact O-N 3.41Å; Y140-L142 PolarHBondContact O-N 3.17Å; L142-I144 VanDerWaalsContact C-N 3.32Å; L142-I144 PolarHBondContact O-N 2.93Å; L142-N146 HydrophobicContact CD2-CB 4.01Å; L142-N146 CarbonylContact O-C 3.41Å; L142-N146 WeakPolarHBondContact O-CA 3.43Å; L142-N146 PolarHBondContact O-N 2.9Å; L142-R147 PolarHBondContact O-N 3Å; L142-E149 HydrophobicContact CD1-CG 3.92Å; L142-E149 HydrophobicContact CD2-CB 4.31Å; L142-E149 HydrophobicContact CD2-CG 3.97Å; L142-Y150 HydrophobicContact CB-CD2 4.49Å
143Y97.8Very high97Very high47 Ų4767 Ų6718%0.18434%0.336CS..Hα-helixtrans-58.7-41.9178178.2-95.4000112.8P90 P129 A139 Y140 T141 Y150P90-Y143 HydrophobicContact CG-CD2 4.29Å; P90-Y143 HydrophobicContact CG-CG 4.08Å; P129-Y143 HydrophobicContact CB-CD2 4.39Å; P129-Y143 HydrophobicContact CB-CE2 3.89Å; P129-Y143 HydrophobicContact CG-CD2 4.04Å; P129-Y143 HydrophobicContact CG-CE2 3.48Å; P129-Y143 VanDerWaalsContact CG-CE2 3.48Å; A139-Y143 WeakPolarHBondContact O-CB 3.43Å; A139-Y143 PolarHBondContact O-N 2.83Å; Y140-Y143 WeakPolarHBondContact O-CB 3.31Å; Y140-Y143 PolarHBondContact O-N 3.37Å; T141-Y143 PolarHBondContact O-N 3.42Å; Y143-Y150 AromaticContact CD2-CD1 3.94Å; Y143-Y150 HydrophobicContact CD2-CD1 3.94Å; Y143-Y150 HydrophobicContact CD2-CD2 4.49Å; Y143-Y150 AromaticContact CD2-CE1 3.67Å; Y143-Y150 HydrophobicContact CD2-CE1 3.67Å; Y143-Y150 HydrophobicContact CD2-CE2 4.28Å; Y143-Y150 HydrophobicContact CD2-CG 4.35Å; Y143-Y150 AromaticContact CD2-CZ 3.85Å; Y143-Y150 HydrophobicContact CE2-CE1 4.34Å
144I97Very high97.5Very high91 Ų9164.3 Ų64.347%0.46732%0.322SS..Hα-helixtrans-84.1-42.5-178.4-61-63.2000112.4P131 Y140 T141 L142P131-I144 HydrophobicContact CB-CD1 4.46Å; Y140-I144 HydrophobicContact CD2-CG1 4.05Å; Y140-I144 HydrophobicContact CE1-CG1 4.28Å; Y140-I144 HydrophobicContact CE2-CD1 4.06Å; Y140-I144 HydrophobicContact CE2-CG1 3.61Å; Y140-I144 WeakPolarHBondContact O-CG1 3.5Å; Y140-I144 PolarHBondContact O-N 3.29Å; T141-I144 PolarHBondContact O-N 2.89Å; L142-I144 VanDerWaalsContact C-N 3.32Å; L142-I144 PolarHBondContact O-N 2.93Å
145Q97.4Very high97.9Very high158 Ų15866.4 Ų66.474%0.73832%0.324SS*.Hα-helixtrans-103.3-23.8-167-58.8-179.4-8.800114T141T141-Q145 VanDerWaalsContact O-CB 3.29Å; T141-Q145 WeakPolarHBondContact O-CB 3.41Å; T141-Q145 PolarHBondContact O-N 2.84Å
146N97.8Very high98Very high77 Ų7772.3 Ų72.341%0.41235%0.348SS..  trans-145.669.8-178.2-171.9-9.2000111L142 K148 E149 Y150L142-N146 HydrophobicContact CD2-CB 4.01Å; L142-N146 CarbonylContact O-C 3.41Å; L142-N146 WeakPolarHBondContact O-CA 3.43Å; L142-N146 PolarHBondContact O-N 2.9Å; N146-K148 PolarHBondContact O-N 2.83Å; N146-E149 HydrophobicContact CB-CB 4.32Å; N146-E149 VanDerWaalsContact CG-CB 3.48Å; N146-E149 WeakPolarHBondContact ND2-CB 3.05Å; N146-E149 PolarHBondContact O-N 3.34Å; N146-E149 VanDerWaalsContact O-N 3.08Å; N146-E149 WeakPolarHBondContact OD1-CB 3.35Å; N146-E149 PolarHBondContact OD1-N 3.2Å; N146-Y150 PolarHBondContact O-N 2.87Å
147R97.8Very high98Very high101 Ų10172.2 Ų72.238%0.38135%0.347SS..Hα-helixtrans-57.4-35.3-174-173.763.1-165.3-129.35.5113.3L142 E149 Y150 D151L142-R147 PolarHBondContact O-N 3Å; R147-E149 PolarHBondContact O-N 3.31Å; R147-Y150 PolarHBondContact O-N 3.11Å; R147-D151 IonicContact CZ-OD1 2.78Å; R147-D151 IonicContact NE-OD1 2.63Å; R147-D151 PolarHBondContact NE-OD1 2.88Å; R147-D151 IonicContact NE-OD2 3.18Å; R147-D151 IonicContact NH2-OD1 3.44Å; R147-D151 PolarHBondContact NH2-OD1 3.07Å; R147-D151 WeakPolarHBondContact O-CB 3.5Å; R147-D151 VanDerWaalsContact O-CG 3.23Å; R147-D151 PolarHBondContact O-N 2.83Å
148K98.4Very high98Very high178 Ų17869.1 Ų69.177%0.77432%0.322SS*.Hα-helixtrans-61.4-44177.7-175.6-179.6179-178.40112.1N146 S152N146-K148 PolarHBondContact O-N 2.83Å; K148-S152 WeakPolarHBondContact O-CB 3.47Å; K148-S152 PolarHBondContact O-N 3.42Å
149E98.5Very high98Very high62 Ų6270.4 Ų70.429%0.2932%0.324SS..Hα-helixtrans-71-40177.2177.159.3-168.500111.5L142 N146 R147 D151 S152 R153L142-E149 HydrophobicContact CD1-CG 3.92Å; L142-E149 HydrophobicContact CD2-CB 4.31Å; L142-E149 HydrophobicContact CD2-CG 3.97Å; N146-E149 HydrophobicContact CB-CB 4.32Å; N146-E149 VanDerWaalsContact CG-CB 3.48Å; N146-E149 WeakPolarHBondContact ND2-CB 3.05Å; N146-E149 PolarHBondContact O-N 3.34Å; N146-E149 VanDerWaalsContact O-N 3.08Å; N146-E149 WeakPolarHBondContact OD1-CB 3.35Å; N146-E149 PolarHBondContact OD1-N 3.2Å; R147-E149 PolarHBondContact O-N 3.31Å; E149-D151 PolarHBondContact O-N 3.45Å; E149-S152 WeakPolarHBondContact O-CB 3.31Å; E149-S152 PolarHBondContact O-N 3.4Å; E149-R153 WeakPolarHBondContact O-CG 3.26Å; E149-R153 PolarHBondContact O-N 3.36Å; E149-R153 IonicContact OE1-CZ 2.75Å; E149-R153 IonicContact OE1-NE 3.25Å; E149-R153 PolarHBondContact OE1-NE 3.04Å; E149-R153 IonicContact OE1-NH2 3.41Å; E149-R153 PolarHBondContact OE1-NH2 3.43Å
150Y98.5Very high98Very high2 Ų274.3 Ų74.31%0.00835%0.351CS..Hα-helixtrans-55.2-52.5172.5175.9-95.1000111.3F88 P90 A139 L142 Y143 N146 R147 S152 R153 V154F88-Y150 HydrophobicContact CD1-CE2 4.4Å; F88-Y150 AromaticContact CE1-CD2 3.78Å; F88-Y150 HydrophobicContact CE1-CD2 3.78Å; F88-Y150 HydrophobicContact CE1-CE2 4.03Å; P90-Y150 WeakPolarHBondContact CD-OH 3.26Å; P90-Y150 HydrophobicContact CG-CE2 4.09Å; A139-Y150 HydrophobicContact CB-CE2 4.43Å; L142-Y150 HydrophobicContact CB-CD2 4.49Å; Y143-Y150 AromaticContact CD2-CD1 3.94Å; Y143-Y150 HydrophobicContact CD2-CD1 3.94Å; Y143-Y150 HydrophobicContact CD2-CD2 4.49Å; Y143-Y150 AromaticContact CD2-CE1 3.67Å; Y143-Y150 HydrophobicContact CD2-CE1 3.67Å; Y143-Y150 HydrophobicContact CD2-CE2 4.28Å; Y143-Y150 HydrophobicContact CD2-CG 4.35Å; Y143-Y150 AromaticContact CD2-CZ 3.85Å; Y143-Y150 HydrophobicContact CE2-CE1 4.34Å; N146-Y150 PolarHBondContact O-N 2.87Å; R147-Y150 PolarHBondContact O-N 3.11Å; Y150-S152 VanDerWaalsContact C-N 3.32Å; Y150-S152 PolarHBondContact O-N 2.93Å; Y150-R153 PolarHBondContact O-N 2.8Å; Y150-R153 VanDerWaalsContact O-N 3.15Å; Y150-V154 HydrophobicContact CD1-CG2 4.2Å; Y150-V154 HydrophobicContact CD2-CG2 4.46Å; Y150-V154 HydrophobicContact CE1-CG2 3.71Å; Y150-V154 HydrophobicContact CE2-CG2 3.98Å; Y150-V154 WeakPolarHBondContact O-CG2 3.33Å; Y150-V154 PolarHBondContact O-N 3.31Å
151D98.5Very high98Very high41 Ų4173.1 Ų73.122%0.21935%0.348CS..Hα-helixtrans-61.6-40-179.3-69.4-6.5000112L58 R147 E149 R153 V154 K155L58-D151 HydrophobicContact CD1-CB 4.09Å; L58-D151 WeakPolarHBondContact CD1-OD1 3.3Å; L58-D151 HydrophobicContact CD2-CB 4Å; R147-D151 IonicContact CZ-OD1 2.78Å; R147-D151 IonicContact NE-OD1 2.63Å; R147-D151 PolarHBondContact NE-OD1 2.88Å; R147-D151 IonicContact NE-OD2 3.18Å; R147-D151 IonicContact NH2-OD1 3.44Å; R147-D151 PolarHBondContact NH2-OD1 3.07Å; R147-D151 WeakPolarHBondContact O-CB 3.5Å; R147-D151 VanDerWaalsContact O-CG 3.23Å; R147-D151 PolarHBondContact O-N 2.83Å; E149-D151 PolarHBondContact O-N 3.45Å; D151-R153 PolarHBondContact O-N 2.68Å; D151-V154 PolarHBondContact O-N 3.39Å; D151-K155 WeakPolarHBondContact O-CB 3.48Å; D151-K155 WeakPolarHBondContact O-CG 3.21Å; D151-K155 PolarHBondContact O-N 3.43Å
152S98.5Very high97.9Very high41 Ų4179.2 Ų79.229%0.28737%0.365SS..Hα-helixtrans-58.9-44.7174.8176.70000111.8K148 E149 Y150 K156K148-S152 WeakPolarHBondContact O-CB 3.47Å; K148-S152 PolarHBondContact O-N 3.42Å; E149-S152 WeakPolarHBondContact O-CB 3.31Å; E149-S152 PolarHBondContact O-N 3.4Å; Y150-S152 VanDerWaalsContact C-N 3.32Å; Y150-S152 PolarHBondContact O-N 2.93Å; S152-K156 WeakPolarHBondContact O-CG 3.47Å; S152-K156 PolarHBondContact O-N 2.95Å; S152-K156 VanDerWaalsContact O-N 3.12Å
153R98.3Very high97.6Very high106 Ų10678.6 Ų78.640%0.436%0.362SS..Hα-helixtrans-67.8-42.6177.7-70.2-174.1-173.6-157.92.3112.4F88 E149 Y150 D151 K156 Q157F88-R153 HydrophobicContact CD1-CB 4.15Å; F88-R153 HydrophobicContact CE1-CB 4.14Å; E149-R153 WeakPolarHBondContact O-CG 3.26Å; E149-R153 PolarHBondContact O-N 3.36Å; E149-R153 IonicContact OE1-CZ 2.75Å; E149-R153 IonicContact OE1-NE 3.25Å; E149-R153 PolarHBondContact OE1-NE 3.04Å; E149-R153 IonicContact OE1-NH2 3.41Å; E149-R153 PolarHBondContact OE1-NH2 3.43Å; Y150-R153 PolarHBondContact O-N 2.8Å; Y150-R153 VanDerWaalsContact O-N 3.15Å; D151-R153 PolarHBondContact O-N 2.68Å; R153-K156 PolarHBondContact O-N 3.28Å; R153-Q157 VanDerWaalsContact O-CB 3.28Å; R153-Q157 WeakPolarHBondContact O-CB 3.47Å; R153-Q157 PolarHBondContact O-N 3.1Å
154V98.5Very high97.2Very high0 Ų081.5 Ų81.50%039%0.386CS..Hα-helixtrans-62.9-44.3178.3174.90000110.9L58 W59 Y150 D151 Q157 A158L58-V154 HydrophobicContact CB-CB 4.24Å; L58-V154 HydrophobicContact CB-CG1 3.56Å; L58-V154 HydrophobicContact CD1-CB 4.42Å; L58-V154 HydrophobicContact CD1-CG1 4.37Å; W59-V154 HydrophobicContact CD2-CG1 3.67Å; W59-V154 HydrophobicContact CE3-CG1 4.03Å; W59-V154 HydrophobicContact CG-CG1 4.26Å; W59-V154 HydrophobicContact CH2-CG1 3.94Å; W59-V154 HydrophobicContact CH2-CG2 4.47Å; W59-V154 HydrophobicContact CZ2-CB 4.47Å; W59-V154 HydrophobicContact CZ2-CG1 3.49Å; W59-V154 VanDerWaalsContact CZ2-CG1 3.49Å; W59-V154 HydrophobicContact CZ2-CG2 4.1Å; W59-V154 HydrophobicContact CZ3-CG1 4.19Å; Y150-V154 HydrophobicContact CD1-CG2 4.2Å; Y150-V154 HydrophobicContact CD2-CG2 4.46Å; Y150-V154 HydrophobicContact CE1-CG2 3.71Å; Y150-V154 HydrophobicContact CE2-CG2 3.98Å; Y150-V154 WeakPolarHBondContact O-CG2 3.33Å; Y150-V154 PolarHBondContact O-N 3.31Å; D151-V154 PolarHBondContact O-N 3.39Å; V154-Q157 WeakPolarHBondContact O-CB 3.37Å; V154-Q157 PolarHBondContact O-N 3.46Å; V154-A158 PolarHBondContact O-N 2.94Å
155K98.2Very high96.7Very high109 Ų10983.6 Ų83.647%0.47440%0.398SS..Hα-helixtrans-60.5-49.2176.6-73.7179.9-178.5-173.70112.2L58 D151 Q157 A158 E159L58-K155 HydrophobicContact CB-CG 4.48Å; L58-K155 HydrophobicContact CD2-CD 4.24Å; L58-K155 HydrophobicContact CD2-CG 3.99Å; D151-K155 WeakPolarHBondContact O-CB 3.48Å; D151-K155 WeakPolarHBondContact O-CG 3.21Å; D151-K155 PolarHBondContact O-N 3.43Å; K155-Q157 PolarHBondContact O-N 2.91Å; K155-A158 PolarHBondContact O-N 3.44Å; K155-A158 VanDerWaalsContact O-N 3.16Å; K155-E159 WeakPolarHBondContact O-CG 3.23Å; K155-E159 PolarHBondContact O-N 2.92Å
156K98.2Very high95.8Very high136 Ų13683.4 Ų83.459%0.59140%0.402SS*.Hα-helixtrans-58.5-38.5175.8-72.7176.1-178.3-179.70112S152 R153 S160S152-K156 WeakPolarHBondContact O-CG 3.47Å; S152-K156 PolarHBondContact O-N 2.95Å; S152-K156 VanDerWaalsContact O-N 3.12Å; R153-K156 PolarHBondContact O-N 3.28Å; K156-S160 PolarHBondContact O-N 3.33Å
157Q97.8Very high95.7Very high26 Ų2683.8 Ų83.812%0.12140%0.401CS..Hα-helixtrans-65.6-46.5176-177.2173.9-99.100111.7W59 F88 R153 V154 K155 E159 S160 F161W59-Q157 VanDerWaalsContact CH2-NE2 3.28Å; F88-Q157 VanDerWaalsContact CB-OE1 3.27Å; F88-Q157 PolarHBondContact O-NE2 2.88Å; R153-Q157 VanDerWaalsContact O-CB 3.28Å; R153-Q157 WeakPolarHBondContact O-CB 3.47Å; R153-Q157 PolarHBondContact O-N 3.1Å; V154-Q157 WeakPolarHBondContact O-CB 3.37Å; V154-Q157 PolarHBondContact O-N 3.46Å; K155-Q157 PolarHBondContact O-N 2.91Å; Q157-E159 VanDerWaalsContact C-N 3.31Å; Q157-E159 PolarHBondContact O-N 2.94Å; Q157-S160 PolarHBondContact O-N 3.35Å; Q157-S160 VanDerWaalsContact O-N 3.13Å; Q157-S160 PolarHBondContact O-OG 2.62Å; Q157-F161 HydrophobicContact CG-CD2 3.72Å; Q157-F161 HydrophobicContact CG-CE2 3.48Å; Q157-F161 VanDerWaalsContact CG-CE2 3.48Å; Q157-F161 WeakPolarHBondContact O-CD2 3.45Å; Q157-F161 PolarHBondContact O-N 2.85Å; Q157-F161 VanDerWaalsContact O-N 3.12Å
158A98.2Very high95.6Very high2 Ų282.8 Ų82.82%0.01740%0.402CS..Hα-helixtrans-60-41.6176.300000111.9F64 V154 K155 S160 F161 R162F64-A158 HydrophobicContact CZ-CB 4.22Å; V154-A158 PolarHBondContact O-N 2.94Å; K155-A158 PolarHBondContact O-N 3.44Å; K155-A158 VanDerWaalsContact O-N 3.16Å; A158-S160 VanDerWaalsContact C-N 3.32Å; A158-S160 PolarHBondContact O-N 3.16Å; A158-F161 CarbonylContact O-C 2.9Å; A158-F161 PolarHBondContact O-N 3.23Å; A158-R162 PolarHBondContact O-N 3.16Å
159E97.2Very high95.4Very high140 Ų14077.6 Ų77.665%0.65438%0.382SS*.Hα-helixtrans-60.6-39.5173.4-71.3167.8-177.800112.3K155 Q157 F161 R162K155-E159 WeakPolarHBondContact O-CG 3.23Å; K155-E159 PolarHBondContact O-N 2.92Å; Q157-E159 VanDerWaalsContact C-N 3.31Å; Q157-E159 PolarHBondContact O-N 2.94Å; E159-F161 VanDerWaalsContact C-N 3.27Å; E159-F161 PolarHBondContact O-N 2.95Å; E159-R162 PolarHBondContact O-N 3.48Å
160S97.6Very high95.2Very high82 Ų8278.5 Ų78.557%0.57339%0.387SS*.Hα-helixtrans-69.7-22.8177.775.90000113.9K156 Q157 A158K156-S160 PolarHBondContact O-N 3.33Å; Q157-S160 PolarHBondContact O-N 3.35Å; Q157-S160 VanDerWaalsContact O-N 3.13Å; Q157-S160 PolarHBondContact O-OG 2.62Å; A158-S160 VanDerWaalsContact C-N 3.32Å; A158-S160 PolarHBondContact O-N 3.16Å
161F96.9Very high95Very high53 Ų5383.3 Ų83.323%0.23241%0.411CS..THydrogen-bonded Turntrans-108.737.4176.7-59.6-53.5000111.8G62 L63 F64 P85 L87 Q157 A158 E159 N163G62-F161 CarbonylContact C-O 3.49Å; G62-F161 WeakPolarHBondContact CA-O 3.33Å; L63-F161 PolarHBondContact N-O 3.3Å; F64-F161 HydrophobicContact CD1-CB 4.08Å; F64-F161 AromaticContact CD1-CD2 3.98Å; F64-F161 HydrophobicContact CD1-CD2 3.98Å; F64-F161 HydrophobicContact CD1-CG 4.34Å; F64-F161 HydrophobicContact CE1-CB 3.94Å; F64-F161 AromaticContact CE1-CD2 3.97Å; F64-F161 HydrophobicContact CE1-CD2 3.97Å; F64-F161 HydrophobicContact CE1-CG 4.41Å; P85-F161 HydrophobicContact CG-CD1 4.49Å; P85-F161 HydrophobicContact CG-CE1 3.37Å; P85-F161 HydrophobicContact CG-CE2 4.46Å; P85-F161 HydrophobicContact CG-CZ 3.36Å; L87-F161 HydrophobicContact CD2-CD2 4.01Å; L87-F161 HydrophobicContact CD2-CE2 3.71Å; Q157-F161 HydrophobicContact CG-CD2 3.72Å; Q157-F161 HydrophobicContact CG-CE2 3.48Å; Q157-F161 VanDerWaalsContact CG-CE2 3.48Å; Q157-F161 WeakPolarHBondContact O-CD2 3.45Å; Q157-F161 PolarHBondContact O-N 2.85Å; Q157-F161 VanDerWaalsContact O-N 3.12Å; A158-F161 CarbonylContact O-C 2.9Å; A158-F161 PolarHBondContact O-N 3.23Å; E159-F161 VanDerWaalsContact C-N 3.27Å; E159-F161 PolarHBondContact O-N 2.95Å; F161-N163 PolarHBondContact O-N 3.37Å
162R95.9Very high94.8Very high184 Ų18486.1 Ų86.169%0.69442%0.424SS*.BIsolated β-bridgetrans-50.9130.1-176.8-173.5174.2-178.81390.6111.7A158 E159 P164A158-R162 PolarHBondContact O-N 3.16Å; E159-R162 PolarHBondContact O-N 3.48Å; R162-P164 WeakPolarHBondContact O-CD 3.4Å
163N93.3Very high94.6Very high14 Ų1489.3 Ų89.38%0.07543%0.433CS..  trans-64.5118.8174-173.1-12.3000109.3G61 L63 F161 N165 L166G61-N163 WeakPolarHBondContact O-CB 3.42Å; G61-N163 PolarHBondContact O-N 3.18Å; L63-N163 HydrophobicContact CB-CB 3.75Å; F161-N163 PolarHBondContact O-N 3.37Å; N163-N165 PolarHBondContact O-N 2.99Å; N163-N165 WeakPolarHBondContact OD1-CB 3.23Å; N163-N165 PolarHBondContact OD1-N 3.16Å; N163-N165 PolarHBondContact OD1-ND2 3.39Å; N163-L166 HydrophobicContact CB-CB 4.46Å; N163-L166 HydrophobicContact CB-CD1 3.77Å; N163-L166 HydrophobicContact CB-CG 3.85Å; N163-L166 PolarHBondContact O-N 3Å
164P89.6Confident94.3Very high108 Ų10888 Ų8870%0.70144%0.436SS*.THydrogen-bonded Turntrans-72.1-8-178.530.7-36.8000113.4R162R162-P164 WeakPolarHBondContact O-CD 3.4Å
165N85.5Confident93.9Very high135 Ų13595.3 Ų95.372%0.72247%0.472SS*.THydrogen-bonded Turntrans-101.110.9-179.5-49.2-70.2000113.3N163N163-N165 PolarHBondContact O-N 2.99Å; N163-N165 WeakPolarHBondContact OD1-CB 3.23Å; N163-N165 PolarHBondContact OD1-N 3.16Å; N163-N165 PolarHBondContact OD1-ND2 3.39Å
166L78.5Confident93.5Very high155 Ų15594.1 Ų94.181%0.81247%0.472SS*.  trans-101.70174.2-71.1179.8000112.4N163N163-L166 HydrophobicContact CB-CB 4.46Å; N163-L166 HydrophobicContact CB-CD1 3.77Å; N163-L166 HydrophobicContact CB-CG 3.85Å; N163-L166 PolarHBondContact O-N 3Å

Retrieved 166 of 166 residues in 211.6 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).